12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
type: datablock
datablock name: 85X
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp synonyms category: pdbx chem comp synonymsCategory

85X
type: chem comp
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
chem comp.id: 85X
chem comp.formula: C24 H18 N4 O
chem comp.formula weight: 378.426
chem comp.name: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2017-04-21
chem comp.pdbx model coordinates db code: 5XGN
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2021-03-01
chem comp.pdbx processing site: PDBJ
chem comp.pdbx release status: REL
chem comp.pdbx synonyms: Go 6976
chem comp.pdbx type: HETAIN
chem comp.three letter code: 85X
chem comp.type: non-polymer

OAC,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: OAC
chem comp atom.comp id: 85X
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.714
chem comp atom.model cartn y: 27.003
chem comp atom.model cartn z: 195.925
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: OAC
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.324
chem comp atom.pdbx model cartn y ideal: 3.104
chem comp atom.pdbx model cartn z ideal: 0.292
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

CAQ,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAQ
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.981
chem comp atom.model cartn y: 25.960
chem comp atom.model cartn z: 195.335
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAQ
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.108
chem comp atom.pdbx model cartn y ideal: 3.104
chem comp atom.pdbx model cartn z ideal: 0.251
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NAP,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: NAP
chem comp atom.comp id: 85X
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.088
chem comp atom.model cartn y: 25.100
chem comp atom.model cartn z: 194.879
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NAP
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.338
chem comp atom.pdbx model cartn y ideal: 4.201
chem comp atom.pdbx model cartn z ideal: 0.344
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CAN,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAN
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.859
chem comp atom.model cartn y: 24.016
chem comp atom.model cartn z: 194.267
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAN
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.069
chem comp atom.pdbx model cartn y ideal: 3.792
chem comp atom.pdbx model cartn z ideal: 0.254
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAR,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAR
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.183
chem comp atom.model cartn y: 24.391
chem comp atom.model cartn z: 194.460
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAR
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.061
chem comp atom.pdbx model cartn y ideal: 2.292
chem comp atom.pdbx model cartn z ideal: 0.092
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAS,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAS
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.216
chem comp atom.model cartn y: 25.555
chem comp atom.model cartn z: 195.099
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAS
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.274
chem comp atom.pdbx model cartn y ideal: 1.902
chem comp atom.pdbx model cartn z ideal: 0.101
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAY,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAY
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.376
chem comp atom.model cartn y: 26.115
chem comp atom.model cartn z: 195.394
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAY
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.597
chem comp atom.pdbx model cartn y ideal: 0.533
chem comp atom.pdbx model cartn z ideal: -0.035
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAT,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAT
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.669
chem comp atom.model cartn y: 27.246
chem comp atom.model cartn z: 196.012
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAT
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.873
chem comp atom.pdbx model cartn y ideal: -0.200
chem comp atom.pdbx model cartn z ideal: -0.066
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAI,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAI
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.876
chem comp atom.model cartn y: 28.174
chem comp atom.model cartn z: 196.528
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAI
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.208
chem comp atom.pdbx model cartn y ideal: 0.192
chem comp atom.pdbx model cartn z ideal: 0.027
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAE,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAE
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.427
chem comp atom.model cartn y: 29.289
chem comp atom.model cartn z: 197.133
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAE
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.206
chem comp atom.pdbx model cartn y ideal: -0.756
chem comp atom.pdbx model cartn z ideal: -0.038
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAG,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAG
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C9
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.806
chem comp atom.model cartn y: 29.401
chem comp atom.model cartn z: 197.180
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAG
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.887
chem comp atom.pdbx model cartn y ideal: -2.097
chem comp atom.pdbx model cartn z ideal: -0.194
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAK,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAK
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C10
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.579
chem comp atom.model cartn y: 28.397
chem comp atom.model cartn z: 196.623
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAK
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.572
chem comp atom.pdbx model cartn y ideal: -2.499
chem comp atom.pdbx model cartn z ideal: -0.287
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAV,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAV
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C11
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.993
chem comp atom.model cartn y: 27.354
chem comp atom.model cartn z: 196.058
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAV
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.549
chem comp atom.pdbx model cartn y ideal: -1.557
chem comp atom.pdbx model cartn z ideal: -0.225
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NBB,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: NBB
chem comp atom.comp id: 85X
chem comp atom.alt atom id: N2
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.506
chem comp atom.model cartn y: 26.288
chem comp atom.model cartn z: 195.469
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: NBB
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.174
chem comp atom.pdbx model cartn y ideal: -1.669
chem comp atom.pdbx model cartn z ideal: -0.289
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CAA,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAA
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C12
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.937
chem comp atom.model cartn y: 26.019
chem comp atom.model cartn z: 195.305
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAA
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.442
chem comp atom.pdbx model cartn y ideal: -2.928
chem comp atom.pdbx model cartn z ideal: -0.453
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAZ,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAZ
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C13
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.509
chem comp atom.model cartn y: 25.523
chem comp atom.model cartn z: 195.059
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAZ
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.587
chem comp atom.pdbx model cartn y ideal: -0.420
chem comp atom.pdbx model cartn z ideal: -0.176
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CBA,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CBA
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C14
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.481
chem comp atom.model cartn y: 24.367
chem comp atom.model cartn z: 194.423
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CBA
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.755
chem comp atom.pdbx model cartn y ideal: -0.014
chem comp atom.pdbx model cartn z ideal: -0.183
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAX,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAX
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C15
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.323
chem comp atom.model cartn y: 23.800
chem comp atom.model cartn z: 194.125
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAX
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.070
chem comp atom.pdbx model cartn y ideal: 1.346
chem comp atom.pdbx model cartn z ideal: -0.043
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAU,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAU
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C16
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.578
chem comp atom.model cartn y: 22.664
chem comp atom.model cartn z: 193.497
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAU
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.542
chem comp atom.pdbx model cartn y ideal: 1.438
chem comp atom.pdbx model cartn z ideal: -0.090
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAJ,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAJ
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C17
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.767
chem comp atom.model cartn y: 21.743
chem comp atom.model cartn z: 193.000
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAJ
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.438
chem comp atom.pdbx model cartn y ideal: 2.501
chem comp atom.pdbx model cartn z ideal: -0.007
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAF,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAF
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C18
chem comp atom.charge: 0
chem comp atom.model cartn x: 10.285
chem comp atom.model cartn y: 20.621
chem comp atom.model cartn z: 192.377
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAF
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.794
chem comp atom.pdbx model cartn y ideal: 2.261
chem comp atom.pdbx model cartn z ideal: -0.087
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAH,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAH
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C19
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.658
chem comp atom.model cartn y: 20.485
chem comp atom.model cartn z: 192.289
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAH
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.265
chem comp atom.pdbx model cartn y ideal: 0.967
chem comp atom.pdbx model cartn z ideal: -0.250
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAL,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAL
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C20
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.449
chem comp atom.model cartn y: 21.480
chem comp atom.model cartn z: 192.828
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAL
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.389
chem comp atom.pdbx model cartn y ideal: -0.093
chem comp atom.pdbx model cartn z ideal: -0.335
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAW,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAW
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C21
chem comp atom.charge: 0
chem comp atom.model cartn x: 11.893
chem comp atom.model cartn y: 22.530
chem comp atom.model cartn z: 193.410
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: CAW
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.017
chem comp atom.pdbx model cartn y ideal: 0.129
chem comp atom.pdbx model cartn z ideal: -0.255
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NBC,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: NBC
chem comp atom.comp id: 85X
chem comp atom.alt atom id: N3
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.445
chem comp atom.model cartn y: 23.581
chem comp atom.model cartn z: 193.983
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: NBC
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.931
chem comp atom.pdbx model cartn y ideal: -0.726
chem comp atom.pdbx model cartn z ideal: -0.304
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CAO,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAO
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C22
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.897
chem comp atom.model cartn y: 23.773
chem comp atom.model cartn z: 194.071
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAO
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.017
chem comp atom.pdbx model cartn y ideal: -2.179
chem comp atom.pdbx model cartn z ideal: -0.463
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAM,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAM
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C23
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.626
chem comp atom.model cartn y: 22.472
chem comp atom.model cartn z: 193.718
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAM
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.078
chem comp atom.pdbx model cartn y ideal: -2.841
chem comp atom.pdbx model cartn z ideal: 0.915
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CAD,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: CAD
chem comp atom.comp id: 85X
chem comp atom.alt atom id: C24
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.403
chem comp atom.model cartn y: 22.622
chem comp atom.model cartn z: 192.468
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CAD
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.023
chem comp atom.pdbx model cartn y ideal: -4.303
chem comp atom.pdbx model cartn z ideal: 0.761
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NAB,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: NAB
chem comp atom.comp id: 85X
chem comp atom.alt atom id: N4
chem comp atom.charge: 0
chem comp atom.model cartn x: 16.001
chem comp atom.model cartn y: 22.723
chem comp atom.model cartn z: 191.512
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NAB
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.982
chem comp atom.pdbx model cartn y ideal: -5.432
chem comp atom.pdbx model cartn z ideal: 0.641
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

H1,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.630
chem comp atom.model cartn y: 23.931
chem comp atom.model cartn z: 193.195
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.536
chem comp atom.pdbx model cartn y ideal: 4.260
chem comp atom.pdbx model cartn z ideal: -0.613
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.803
chem comp atom.model cartn y: 28.060
chem comp atom.model cartn z: 196.476
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.460
chem comp atom.pdbx model cartn y ideal: 1.235
chem comp atom.pdbx model cartn z ideal: 0.150
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.796
chem comp atom.model cartn y: 30.055
chem comp atom.model cartn z: 197.559
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -6.240
chem comp atom.pdbx model cartn y ideal: -0.454
chem comp atom.pdbx model cartn z ideal: 0.034
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.271
chem comp atom.model cartn y: 30.258
chem comp atom.model cartn z: 197.644
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -5.676
chem comp atom.pdbx model cartn y ideal: -2.833
chem comp atom.pdbx model cartn z ideal: -0.243
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.657
chem comp atom.model cartn y: 28.465
chem comp atom.model cartn z: 196.650
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.335
chem comp atom.pdbx model cartn y ideal: -3.546
chem comp atom.pdbx model cartn z ideal: -0.408
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.518
chem comp atom.model cartn y: 26.840
chem comp atom.model cartn z: 195.750
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.111
chem comp atom.pdbx model cartn y ideal: -3.023
chem comp atom.pdbx model cartn z ideal: -1.487
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.192
chem comp atom.model cartn y: 25.074
chem comp atom.model cartn z: 195.807
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.424
chem comp atom.pdbx model cartn y ideal: -2.933
chem comp atom.pdbx model cartn z ideal: 0.209
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.175
chem comp atom.model cartn y: 25.941
chem comp atom.model cartn z: 194.234
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.096
chem comp atom.pdbx model cartn y ideal: -3.763
chem comp atom.pdbx model cartn z ideal: -0.203
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H9,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H9
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H9
chem comp atom.charge: 0
chem comp atom.model cartn x: 8.697
chem comp atom.model cartn y: 21.868
chem comp atom.model cartn z: 193.081
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H9
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.073
chem comp atom.pdbx model cartn y ideal: 3.509
chem comp atom.pdbx model cartn z ideal: 0.120
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H10,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H10
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H10
chem comp atom.charge: 0
chem comp atom.model cartn x: 9.630
chem comp atom.model cartn y: 19.867
chem comp atom.model cartn z: 191.968
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H10
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.490
chem comp atom.pdbx model cartn y ideal: 3.083
chem comp atom.pdbx model cartn z ideal: -0.022
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H11,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H11
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H11
chem comp atom.charge: 0
chem comp atom.model cartn x: 12.100
chem comp atom.model cartn y: 19.623
chem comp atom.model cartn z: 191.811
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H11
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.328
chem comp atom.pdbx model cartn y ideal: 0.789
chem comp atom.pdbx model cartn z ideal: -0.313
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H12,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H12
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H12
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.525
chem comp atom.model cartn y: 21.401
chem comp atom.model cartn z: 192.774
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H12
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.766
chem comp atom.pdbx model cartn y ideal: -1.097
chem comp atom.pdbx model cartn z ideal: -0.462
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H13,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H13
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H13
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.162
chem comp atom.model cartn y: 24.072
chem comp atom.model cartn z: 195.096
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H13
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.138
chem comp atom.pdbx model cartn y ideal: -2.539
chem comp atom.pdbx model cartn z ideal: -1.000
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H14,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H14
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H14
chem comp atom.charge: 0
chem comp atom.model cartn x: 14.202
chem comp atom.model cartn y: 24.562
chem comp atom.model cartn z: 193.368
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H14
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.915
chem comp atom.pdbx model cartn y ideal: -2.431
chem comp atom.pdbx model cartn z ideal: -1.027
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H15,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H15
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H15
chem comp atom.charge: 0
chem comp atom.model cartn x: 13.886
chem comp atom.model cartn y: 21.669
chem comp atom.model cartn z: 193.587
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H15
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.007
chem comp atom.pdbx model cartn y ideal: -2.562
chem comp atom.pdbx model cartn z ideal: 1.411
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H16,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H16
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H16
chem comp atom.charge: 0
chem comp atom.model cartn x: 15.311
chem comp atom.model cartn y: 22.210
chem comp atom.model cartn z: 194.538
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H16
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.231
chem comp atom.pdbx model cartn y ideal: -2.507
chem comp atom.pdbx model cartn z ideal: 1.516
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H17,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H17
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H17
chem comp atom.charge: 0
chem comp atom.model cartn x: 6.093
chem comp atom.model cartn y: 25.174
chem comp atom.model cartn z: 194.939
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H17
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.657
chem comp atom.pdbx model cartn y ideal: 5.110
chem comp atom.pdbx model cartn z ideal: 0.452
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H18,85X
type: chem comp atom
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
chem comp atom.atom id: H18
chem comp atom.comp id: 85X
chem comp atom.alt atom id: H18
chem comp atom.charge: 0
chem comp atom.model cartn x: 7.648
chem comp atom.model cartn y: 23.058
chem comp atom.model cartn z: 194.764
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H18
chem comp atom.pdbx component comp id: 85X
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.603
chem comp atom.pdbx model cartn y ideal: 4.069
chem comp atom.pdbx model cartn z ideal: 1.163
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

NAB,CAD,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NAB
chem comp bond.atom id 2: CAD
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: trip

CAH,CAF,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAH
chem comp bond.atom id 2: CAF
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAH,CAL,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAH
chem comp bond.atom id 2: CAL
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAF,CAJ,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAF
chem comp bond.atom id 2: CAJ
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAD,CAM,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAD
chem comp bond.atom id 2: CAM
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAL,CAW,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAL
chem comp bond.atom id 2: CAW
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAJ,CAU,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAJ
chem comp bond.atom id 2: CAU
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAW,CAU,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAW
chem comp bond.atom id 2: CAU
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAW,NBC,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAW
chem comp bond.atom id 2: NBC
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAU,CAX,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAU
chem comp bond.atom id 2: CAX
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAM,CAO,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAM
chem comp bond.atom id 2: CAO
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NBC,CAO,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NBC
chem comp bond.atom id 2: CAO
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NBC,CBA,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NBC
chem comp bond.atom id 2: CBA
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAX,CBA,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAX
chem comp bond.atom id 2: CBA
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAX,CAR,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAX
chem comp bond.atom id 2: CAR
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAN,CAR,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAN
chem comp bond.atom id 2: CAR
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAN,NAP,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAN
chem comp bond.atom id 2: NAP
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CBA,CAZ,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CBA
chem comp bond.atom id 2: CAZ
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAR,CAS,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAR
chem comp bond.atom id 2: CAS
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

NAP,CAQ,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NAP
chem comp bond.atom id 2: CAQ
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAZ,CAY,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAZ
chem comp bond.atom id 2: CAY
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAZ,NBB,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAZ
chem comp bond.atom id 2: NBB
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAS,CAQ,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAS
chem comp bond.atom id 2: CAQ
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAS,CAY,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAS
chem comp bond.atom id 2: CAY
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAA,NBB,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAA
chem comp bond.atom id 2: NBB
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAQ,OAC,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAQ
chem comp bond.atom id 2: OAC
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAY,CAT,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAY
chem comp bond.atom id 2: CAT
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NBB,CAV,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NBB
chem comp bond.atom id 2: CAV
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAT,CAV,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAT
chem comp bond.atom id 2: CAV
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAT,CAI,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAT
chem comp bond.atom id 2: CAI
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAV,CAK,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAV
chem comp bond.atom id 2: CAK
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAI,CAE,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAI
chem comp bond.atom id 2: CAE
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAK,CAG,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAK
chem comp bond.atom id 2: CAG
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CAE,CAG,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAE
chem comp bond.atom id 2: CAG
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAN,H1,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAN
chem comp bond.atom id 2: H1
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAI,H2,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAI
chem comp bond.atom id 2: H2
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAE,H3,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAE
chem comp bond.atom id 2: H3
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAG,H4,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAG
chem comp bond.atom id 2: H4
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAK,H5,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAK
chem comp bond.atom id 2: H5
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAA,H6,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAA
chem comp bond.atom id 2: H6
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAA,H7,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAA
chem comp bond.atom id 2: H7
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAA,H8,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAA
chem comp bond.atom id 2: H8
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAJ,H9,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAJ
chem comp bond.atom id 2: H9
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAF,H10,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAF
chem comp bond.atom id 2: H10
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAH,H11,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAH
chem comp bond.atom id 2: H11
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAL,H12,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAL
chem comp bond.atom id 2: H12
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAO,H13,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAO
chem comp bond.atom id 2: H13
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAO,H14,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAO
chem comp bond.atom id 2: H14
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAM,H15,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAM
chem comp bond.atom id 2: H15
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAM,H16,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAM
chem comp bond.atom id 2: H16
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NAP,H17,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: NAP
chem comp bond.atom id 2: H17
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CAN,H18,85X
type: chem comp bond
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/85X/chem_comp_atom/,
chem comp bond.atom id 1: CAN
chem comp bond.atom id 2: H18
chem comp bond.comp id: 85X
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,85X,2017-04-21
type: pdbx chem comp audit
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 85X
pdbx chem comp audit.date: 2017-04-21
pdbx chem comp audit.processing site: PDBJ

Initial release,85X,2017-10-11
type: pdbx chem comp audit
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 85X
pdbx chem comp audit.date: 2017-10-11
pdbx chem comp audit.processing site: RCSB

Modify synonyms,85X,2021-03-01
type: pdbx chem comp audit
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify synonyms
pdbx chem comp audit.comp id: 85X
pdbx chem comp audit.date: 2021-03-01
pdbx chem comp audit.processing site: PDBE

85X,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

85X,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: VWVYILCFSYNJHF-UHFFFAOYSA-N

85X,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36

85X,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36

85X,OpenEye OEToolkits,2.0.6,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6

85X,OpenEye OEToolkits,2.0.6,SMILES
type: pdbx chem comp descriptor
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 85X
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 2.0.6
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6

85X,1
type: pdbx chem comp synonyms
of datablock: 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
reference to chem comp: chem comp
pdbx chem comp synonyms.comp id: 85X
pdbx chem comp synonyms.ordinal: 1
pdbx chem comp synonyms.name: Go 6976