# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:18:39 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NCc2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K2C  K2C  6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one  ligand  37  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K2C
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 K2C  C7    C  CH2   0  -0.298   1.1723   2.8689  -0.0120
 K2C  N6    N  NR15  0  -0.668  -0.0884   3.5650  -0.0001
 K2C  C22   C  CR56  0  -0.042   0.7308   1.4408  -0.0117
 K2C  C21   C  CR56  0   0.047   1.5055   0.2788  -0.0149
 K2C  C18   C  CR56  0   0.316   0.8590  -0.9695  -0.0137
 K2C  N12   N  NR15  0  -0.787   1.7975  -1.9612  -0.0182
 K2C  C19   C  CR56  0   0.341   3.0498  -1.4001  -0.0221
 K2C  C20   C  CR56  0   0.048   2.9164   0.0043  -0.0206
 K2C  C8    C  CR16  0  -0.402   4.0609   0.8023  -0.0229
 K2C  C9    C  CR16  0  -0.263   5.3014   0.1903  -0.0265
 K2C  C10   C  CR16  0  -0.275   5.4135  -1.2064  -0.0283
 K2C  C11   C  CR16  0  -0.318   4.2948  -2.0208  -0.0265
 K2C  C5    C  CR5   0   0.500  -1.1733   2.7573  -0.0012
 K2C  C23   C  CR56  0  -0.225  -0.6469   1.3760  -0.0066
 K2C  C16   C  CR56  0   0.090  -1.3145   0.1335  -0.0051
 K2C  C17   C  CR56  0   0.288  -0.5372  -1.0395  -0.0074
 K2C  N13   N  NR15  0  -0.785  -1.3564  -2.1345  -0.0044
 K2C  C14   C  CR56  0   0.339  -2.6583  -1.7182  -0.0014
 K2C  C15   C  CR56  0   0.022  -2.6876  -0.3054  -0.0016
 K2C  C4    C  CR16  0  -0.401  -3.9269   0.3429   0.0009
 K2C  C3    C  CR16  0  -0.262  -5.0827  -0.4146   0.0029
 K2C  C2    C  CR16  0  -0.275  -5.0289  -1.8156   0.0030
 K2C  C1    C  CR16  0  -0.321  -3.8208  -2.4857   0.0011
 K2C  H71   H  HCH2  0   0.266   1.7629   3.1174  -0.8991
 K2C  HN12  H  HNR5  0   0.414   1.6121  -2.9504  -0.0213
 K2C  H8    H  HCR6  0   0.252   3.9860   1.8823  -0.0228
 K2C  H9    H  HCR6  0   0.254   6.1974   0.7967  -0.0276
 K2C  H10   H  HCR6  0   0.258   6.3964  -1.6595  -0.0313
 K2C  H11   H  HCR6  0   0.265   4.3867  -3.0992  -0.0279
 K2C  HN13  H  HNR5  0   0.412  -1.0598  -3.0962  -0.0027
 K2C  H4    H  HCR6  0   0.260  -3.9767   1.4217   0.0002
 K2C  H3    H  HCR6  0   0.249  -6.0453   0.0799   0.0044
 K2C  H2    H  HCR6  0   0.256  -5.9495  -2.3849   0.0034
 K2C  H1    H  HCR6  0   0.262  -3.7777  -3.5672   0.0012
 K2C  HN6   H  HNR5  0   0.402  -0.1587   4.5692  -0.0089
 K2C  H72   H  HCH2  0   0.265   1.7784   3.1141   0.8656
 K2C  O24   O  O     0  -0.482  -2.3383   3.1293   0.0028

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 K2C  C3   C4    aromatic  1.382  0.020  1.382
 K2C  C3   C2    aromatic  1.402  0.020  1.402
 K2C  C4   C15   aromatic  1.399  0.020  1.399
 K2C  C2   C1    aromatic  1.382  0.020  1.382
 K2C  O24  C5    double    1.223  0.020  1.223
 K2C  C5   N6    single    1.353  0.020  1.353
 K2C  C5   C23   single    1.478  0.020  1.478
 K2C  C15  C14   aromatic  1.413  0.020  1.413
 K2C  C15  C16   aromatic  1.441  0.020  1.441
 K2C  C1   C14   aromatic  1.393  0.020  1.393
 K2C  N6   C7    single    1.440  0.020  1.440
 K2C  C14  N13   aromatic  1.367  0.020  1.367
 K2C  C23  C16   aromatic  1.410  0.020  1.410
 K2C  C23  C22   aromatic  1.379  0.020  1.379
 K2C  C16  C17   aromatic  1.407  0.020  1.407
 K2C  C7   C22   single    1.495  0.020  1.495
 K2C  N13  C17   aromatic  1.368  0.020  1.368
 K2C  C22  C21   aromatic  1.397  0.020  1.397
 K2C  C17  C18   aromatic  1.398  0.020  1.398
 K2C  C21  C18   aromatic  1.406  0.020  1.406
 K2C  C21  C20   aromatic  1.437  0.020  1.437
 K2C  C18  N12   aromatic  1.365  0.020  1.365
 K2C  N12  C19   aromatic  1.372  0.020  1.372
 K2C  C20  C8    aromatic  1.395  0.020  1.395
 K2C  C20  C19   aromatic  1.411  0.020  1.411
 K2C  C8   C9    aromatic  1.383  0.020  1.383
 K2C  C19  C11   aromatic  1.391  0.020  1.391
 K2C  C9   C10   aromatic  1.401  0.020  1.401
 K2C  C11  C10   aromatic  1.384  0.020  1.384
 K2C  C7   H71   single    0.970  0.020  1.090
 K2C  N12  HN12  single    0.860  0.020  1.020
 K2C  C8   H8    single    0.930  0.020  1.080
 K2C  C9   H9    single    0.930  0.020  1.080
 K2C  C10  H10   single    0.930  0.020  1.080
 K2C  C11  H11   single    0.930  0.020  1.080
 K2C  N13  HN13  single    0.860  0.020  1.020
 K2C  C4   H4    single    0.930  0.020  1.080
 K2C  C3   H3    single    0.930  0.020  1.080
 K2C  C2   H2    single    0.930  0.020  1.080
 K2C  C1   H1    single    0.930  0.020  1.080
 K2C  N6   HN6   single    0.860  0.020  1.020
 K2C  C7   H72   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 K2C  H72   C7   H71  107.48  3.000
 K2C  H72   C7   C22  112.18  3.000
 K2C  H71   C7   C22  112.12  3.000
 K2C  H72   C7   N6   111.71  3.000
 K2C  H71   C7   N6   111.68  3.000
 K2C  C22   C7   N6   101.72  3.000
 K2C  HN6   N6   C5   122.66  3.000
 K2C  HN6   N6   C7   122.90  3.000
 K2C  C5    N6   C7   114.43  3.000
 K2C  C23   C22  C21  121.00  3.000
 K2C  C21   C22  C7   129.13  3.000
 K2C  C23   C22  C7   109.87  3.000
 K2C  C20   C21  C18  106.37  3.000
 K2C  C20   C21  C22  134.70  3.000
 K2C  C18   C21  C22  118.93  3.000
 K2C  C17   C18  N12  130.55  3.000
 K2C  N12   C18  C21  109.20  3.000
 K2C  C17   C18  C21  120.25  3.000
 K2C  HN12  N12  C19  124.75  3.000
 K2C  HN12  N12  C18  125.97  3.000
 K2C  C19   N12  C18  109.29  3.000
 K2C  C11   C19  C20  121.92  3.000
 K2C  C11   C19  N12  129.37  3.000
 K2C  C20   C19  N12  108.71  3.000
 K2C  C8    C20  C19  119.46  3.000
 K2C  C19   C20  C21  106.43  3.000
 K2C  C8    C20  C21  134.10  3.000
 K2C  H8    C8   C9   120.22  3.000
 K2C  H8    C8   C20  120.92  3.000
 K2C  C9    C8   C20  118.86  3.000
 K2C  H9    C9   C10  119.50  3.000
 K2C  H9    C9   C8   119.66  3.000
 K2C  C10   C9   C8   120.85  3.000
 K2C  H10   C10  C11  119.20  3.000
 K2C  H10   C10  C9   119.34  3.000
 K2C  C11   C10  C9   121.46  3.000
 K2C  H11   C11  C10  121.18  3.000
 K2C  H11   C11  C19  121.37  3.000
 K2C  C10   C11  C19  117.45  3.000
 K2C  C23   C5   O24  128.57  3.000
 K2C  C23   C5   N6   105.80  3.000
 K2C  O24   C5   N6   125.62  3.000
 K2C  C16   C23  C5   130.89  3.000
 K2C  C16   C23  C22  120.94  3.000
 K2C  C5    C23  C22  108.17  3.000
 K2C  C15   C16  C17  105.81  3.000
 K2C  C17   C16  C23  118.22  3.000
 K2C  C15   C16  C23  135.97  3.000
 K2C  N13   C17  C16  109.67  3.000
 K2C  N13   C17  C18  129.67  3.000
 K2C  C16   C17  C18  120.66  3.000
 K2C  HN13  N13  C14  124.88  3.000
 K2C  HN13  N13  C17  126.06  3.000
 K2C  C14   N13  C17  109.07  3.000
 K2C  C1    C14  C15  122.25  3.000
 K2C  C1    C14  N13  128.83  3.000
 K2C  C15   C14  N13  108.92  3.000
 K2C  C4    C15  C14  118.80  3.000
 K2C  C14   C15  C16  106.54  3.000
 K2C  C4    C15  C16  134.66  3.000
 K2C  H4    C4   C3   120.60  3.000
 K2C  H4    C4   C15  120.25  3.000
 K2C  C3    C4   C15  119.15  3.000
 K2C  H3    C3   C2   119.38  3.000
 K2C  H3    C3   C4   119.57  3.000
 K2C  C2    C3   C4   121.04  3.000
 K2C  H2    C2   C1   119.25  3.000
 K2C  H2    C2   C3   119.54  3.000
 K2C  C1    C2   C3   121.21  3.000
 K2C  H1    C1   C2   121.30  3.000
 K2C  H1    C1   C14  121.15  3.000
 K2C  C2    C1   C14  117.55  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 K2C  CONST_01  C15   C16  C23  C22  180.00   0.0  0
 K2C  CONST_02  C17   C16  C23  C22    0.00   0.0  0
 K2C  CONST_03  C17   C18  C21  C22    0.00   0.0  0
 K2C  CONST_04  N12   C18  C21  C22  180.00   0.0  0
 K2C  CONST_05  C8    C20  C21  C22    0.00   0.0  0
 K2C  CONST_06  C19   C20  C21  C22  180.00   0.0  0
 K2C  CONST_07  C16   C23  C22  C21    0.00   0.0  0
 K2C  CONST_08  C16   C17  C18  C21    0.00   0.0  0
 K2C  CONST_09  N13   C17  C18  C21  180.00   0.0  0
 K2C  CONST_10  C19   N12  C18  C21    0.00   0.0  0
 K2C  CONST_11  C9    C8   C20  C21  180.00   0.0  0
 K2C  CONST_12  N12   C19  C20  C21    0.00   0.0  0
 K2C  CONST_13  C11   C19  C20  C21  180.00   0.0  0
 K2C  CONST_14  C15   C16  C17  C18  180.00   0.0  0
 K2C  CONST_15  C23   C16  C17  C18    0.00   0.0  0
 K2C  CONST_16  C14   N13  C17  C18  180.00   0.0  0
 K2C  CONST_17  C23   C22  C21  C18    0.00   0.0  0
 K2C  CONST_18  C8    C20  C21  C18  180.00   0.0  0
 K2C  CONST_19  C19   C20  C21  C18    0.00   0.0  0
 K2C  CONST_20  C20   C19  N12  C18    0.00   0.0  0
 K2C  CONST_21  C11   C19  N12  C18  180.00   0.0  0
 K2C  CONST_22  C16   C17  C18  N12  180.00   0.0  0
 K2C  CONST_23  N13   C17  C18  N12    0.00   0.0  0
 K2C  CONST_24  C20   C21  C18  N12    0.00   0.0  0
 K2C  CONST_25  C8    C20  C19  N12  180.00   0.0  0
 K2C  CONST_26  C10   C11  C19  N12  180.00   0.0  0
 K2C  CONST_27  C17   C18  N12  C19  180.00   0.0  0
 K2C  CONST_28  C9    C8   C20  C19    0.00   0.0  0
 K2C  CONST_29  C9    C10  C11  C19    0.00   0.0  0
 K2C  CONST_30  C23   C22  C21  C20  180.00   0.0  0
 K2C  CONST_31  C17   C18  C21  C20  180.00   0.0  0
 K2C  CONST_32  C10   C9   C8   C20    0.00   0.0  0
 K2C  CONST_33  C10   C11  C19  C20    0.00   0.0  0
 K2C  CONST_34  C11   C19  C20  C8     0.00   0.0  0
 K2C  CONST_35  C11   C10  C9   C8     0.00   0.0  0
 K2C  CONST_36  C4    C15  C16  C23    0.00   0.0  0
 K2C  CONST_37  C14   C15  C16  C23  180.00   0.0  0
 K2C  CONST_38  N13   C17  C16  C23  180.00   0.0  0
 K2C  CONST_39  C3    C4   C15  C16  180.00   0.0  0
 K2C  CONST_40  C1    C14  C15  C16  180.00   0.0  0
 K2C  CONST_41  N13   C14  C15  C16    0.00   0.0  0
 K2C  CONST_42  C14   N13  C17  C16    0.00   0.0  0
 K2C  CONST_43  C4    C15  C16  C17  180.00   0.0  0
 K2C  CONST_44  C14   C15  C16  C17    0.00   0.0  0
 K2C  CONST_45  C15   C14  N13  C17    0.00   0.0  0
 K2C  CONST_46  C1    C14  N13  C17  180.00   0.0  0
 K2C  CONST_47  C4    C15  C14  N13  180.00   0.0  0
 K2C  CONST_48  C2    C1   C14  N13  180.00   0.0  0
 K2C  CONST_49  C15   C16  C17  N13    0.00   0.0  0
 K2C  CONST_50  C3    C4   C15  C14    0.00   0.0  0
 K2C  CONST_51  C3    C2   C1   C14    0.00   0.0  0
 K2C  CONST_52  C2    C3   C4   C15    0.00   0.0  0
 K2C  CONST_53  C2    C1   C14  C15    0.00   0.0  0
 K2C  CONST_54  C1    C2   C3   C4     0.00   0.0  0
 K2C  CONST_55  C1    C14  C15  C4     0.00   0.0  0
 K2C  CONST_56  C23   C5   N6   C7     0.00   0.0  0
 K2C  CONST_57  O24   C5   N6   C7   180.00   0.0  0
 K2C  CONST_58  HN12  N12  C18  C21  180.00   0.0  0
 K2C  CONST_59  H8    C8   C20  C21    0.00   0.0  0
 K2C  CONST_60  HN13  N13  C17  C18    0.00   0.0  0
 K2C  CONST_61  H11   C11  C19  N12    0.00   0.0  0
 K2C  CONST_62  H10   C10  C11  C19  180.00   0.0  0
 K2C  CONST_63  H9    C9   C8   C20  180.00   0.0  0
 K2C  CONST_64  H4    C4   C15  C16    0.00   0.0  0
 K2C  CONST_65  H1    C1   C14  N13    0.00   0.0  0
 K2C  CONST_66  H2    C2   C1   C14  180.00   0.0  0
 K2C  CONST_67  H3    C3   C4   C15  180.00   0.0  0
 K2C  CONST_68  HN6   N6   C5   C23  180.00   0.0  0
 K2C  Var_01    H71   C7   C22  C21   60.87  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 K2C  plan-1  C7    0.020
 K2C  plan-1  N6    0.020
 K2C  plan-1  C22   0.020
 K2C  plan-1  C21   0.020
 K2C  plan-1  C18   0.020
 K2C  plan-1  N12   0.020
 K2C  plan-1  C19   0.020
 K2C  plan-1  C20   0.020
 K2C  plan-1  C8    0.020
 K2C  plan-1  C9    0.020
 K2C  plan-1  C10   0.020
 K2C  plan-1  C11   0.020
 K2C  plan-1  C5    0.020
 K2C  plan-1  C23   0.020
 K2C  plan-1  C16   0.020
 K2C  plan-1  C17   0.020
 K2C  plan-1  N13   0.020
 K2C  plan-1  C14   0.020
 K2C  plan-1  C15   0.020
 K2C  plan-1  C4    0.020
 K2C  plan-1  C3    0.020
 K2C  plan-1  C2    0.020
 K2C  plan-1  C1    0.020
 K2C  plan-1  HN12  0.020
 K2C  plan-1  H8    0.020
 K2C  plan-1  H9    0.020
 K2C  plan-1  H10   0.020
 K2C  plan-1  H11   0.020
 K2C  plan-1  HN13  0.020
 K2C  plan-1  H4    0.020
 K2C  plan-1  H3    0.020
 K2C  plan-1  H2    0.020
 K2C  plan-1  H1    0.020
 K2C  plan-1  HN6   0.020
 K2C  plan-1  O24   0.020

