# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:13:18 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2CC[C@H](Cn3ccnc3C)C(=O)c2c4ccccc14
#
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
 S87  S87  9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1~{H}-carbazol-4-one  ligand  41  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S87
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
 S87  C10  C  CH3   0  -0.544  124.8291   96.1620  94.1613
 S87  C11  C  CR16  0  -0.382  123.2716  100.7615  94.6530
 S87  C12  C  CR16  0  -0.313  122.4821   98.0401  94.7604
 S87  C13  C  CR5   0   0.423  131.1112  101.3599  94.1052
 S87  C14  C  CR15  0  -0.119  130.9290  100.6976  92.0198
 S87  C15  C  CR16  0  -0.260  121.9663  100.4034  94.9447
 S87  C16  C  CR16  0  -0.279  121.5753   99.0598  94.9973
 S87  C17  C  CR15  0  -0.226  132.2148  100.5701  92.4526
 S87  C18  C  CH3   0  -0.758  130.7292  101.9039  95.4351
 S87  C01  C  CH1   0  -0.410  127.9997  100.3582  93.7519
 S87  C02  C  CH2   0  -0.452  128.0967   99.0513  92.9645
 S87  C03  C  CH2   0  -0.530  127.3233   97.9148  93.6280
 S87  C04  C  CR5   0   0.399  125.9565   98.3868  93.9618
 S87  C05  C  CR5   0  -0.166  125.6014   99.7180  94.0861
 S87  C06  C  C     0   0.349  126.5491  100.7906  93.9484
 S87  C07  C  CH2   0  -0.300  128.8126  101.4884  93.1204
 S87  C08  C  CR56  0   0.119  124.2033   99.7519  94.4087
 S87  C09  C  CR56  0   0.333  123.7902   98.4079  94.4703
 S87  N01  N  NR5   0  -0.587  124.8814   97.6050  94.1959
 S87  N02  N  NR5   0  -0.432  130.2320  101.2056  93.0837
 S87  N03  N  N     0  -0.466  132.3171  100.9847  93.7508
 S87  O01  O  O     0  -0.440  126.2356  101.9692  94.0256
 S87  H1   H  HCH3  0   0.264  124.4655   95.7721  95.1107
 S87  H2   H  HCH3  0   0.263  124.1704   95.8203  93.3634
 S87  H3   H  HCH3  0   0.275  125.8217   95.7593  93.9857
 S87  H4   H  HCR6  0   0.246  123.5619  101.8021  94.6117
 S87  H5   H  HCR6  0   0.270  122.1766   97.0025  94.8032
 S87  H7   H  HCR6  0   0.251  121.2316  101.1752  95.1347
 S87  H8   H  HCR6  0   0.255  120.5472   98.8125  95.2269
 S87  H9   H  HCR5  0   0.245  133.0679  100.2092  91.8987
 S87  H10  H  HCH3  0   0.268  131.6167  101.9847  96.0581
 S87  H11  H  HCH3  0   0.256  130.2803  102.8959  95.3561
 S87  H12  H  HCH3  0   0.255  130.0131  101.2635  95.9534
 S87  H13  H  HCH2  0   0.246  127.7126   99.2100  91.9523
 S87  H14  H  HCH2  0   0.278  127.2951   97.0479  92.9656
 S87  H15  H  HCH2  0   0.277  128.6590  102.4172  93.6674
 S87  H16  H  HCH2  0   0.278  128.4818  101.6634  92.0957
 S87  H18  H  HCH1  0   0.287  128.3870  100.1708  94.7642
 S87  H19  H  HCH2  0   0.264  129.1408   98.7537  92.8631
 S87  H20  H  HCH2  0   0.278  127.8337   97.5944  94.5431
 S87  H6   H  HCR5  0   0.286  130.4585  100.4874  91.0736

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
 S87  C14  C17  aromatic  1.363  0.020  1.363
 S87  C14  N02  aromatic  1.370  0.020  1.370
 S87  C17  N03  aromatic  1.367  0.020  1.367
 S87  N02  C07  single    1.448  0.020  1.448
 S87  N02  C13  aromatic  1.357  0.020  1.357
 S87  C07  C01  single    1.529  0.020  1.529
 S87  C02  C01  single    1.529  0.020  1.529
 S87  C02  C03  single    1.526  0.020  1.526
 S87  N03  C13  aromatic  1.312  0.020  1.312
 S87  C01  C06  single    1.526  0.020  1.526
 S87  C03  C04  single    1.484  0.020  1.484
 S87  C06  O01  double    1.222  0.020  1.222
 S87  C06  C05  single    1.438  0.020  1.438
 S87  C13  C18  single    1.487  0.020  1.487
 S87  C04  C05  aromatic  1.383  0.020  1.383
 S87  C04  N01  aromatic  1.350  0.020  1.350
 S87  C05  C08  aromatic  1.435  0.020  1.435
 S87  N01  C10  single    1.444  0.020  1.444
 S87  N01  C09  aromatic  1.382  0.020  1.382
 S87  C08  C09  aromatic  1.407  0.020  1.407
 S87  C08  C11  aromatic  1.395  0.020  1.395
 S87  C09  C12  aromatic  1.389  0.020  1.389
 S87  C11  C15  aromatic  1.385  0.020  1.385
 S87  C12  C16  aromatic  1.385  0.020  1.385
 S87  C15  C16  aromatic  1.400  0.020  1.400
 S87  C10  H1   single    0.970  0.020  1.090
 S87  C10  H2   single    0.970  0.020  1.090
 S87  C10  H3   single    0.970  0.020  1.090
 S87  C11  H4   single    0.930  0.020  1.080
 S87  C12  H5   single    0.930  0.020  1.080
 S87  C14  H6   single    0.930  0.020  1.080
 S87  C15  H7   single    0.930  0.020  1.080
 S87  C16  H8   single    0.930  0.020  1.080
 S87  C17  H9   single    0.930  0.020  1.080
 S87  C18  H10  single    0.970  0.020  1.090
 S87  C18  H11  single    0.970  0.020  1.090
 S87  C18  H12  single    0.970  0.020  1.090
 S87  C02  H13  single    0.970  0.020  1.090
 S87  C03  H14  single    0.970  0.020  1.090
 S87  C07  H15  single    0.970  0.020  1.090
 S87  C07  H16  single    0.970  0.020  1.090
 S87  C01  H18  single    0.970  0.020  1.090
 S87  C02  H19  single    0.970  0.020  1.090
 S87  C03  H20  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
 S87  H3   C10  H2   108.55  3.000
 S87  H3   C10  H1   108.27  3.000
 S87  H2   C10  H1   108.93  3.000
 S87  H3   C10  N01  109.96  3.000
 S87  H2   C10  N01  110.66  3.000
 S87  H1   C10  N01  110.42  3.000
 S87  H4   C11  C08  120.69  3.000
 S87  H4   C11  C15  120.67  3.000
 S87  C08  C11  C15  118.64  3.000
 S87  H5   C12  C09  121.85  3.000
 S87  H5   C12  C16  120.94  3.000
 S87  C09  C12  C16  117.21  3.000
 S87  N03  C13  N02  111.09  3.000
 S87  N03  C13  C18  125.63  3.000
 S87  N02  C13  C18  123.27  3.000
 S87  H6   C14  N02  122.16  3.000
 S87  H6   C14  C17  132.28  3.000
 S87  N02  C14  C17  105.56  3.000
 S87  H7   C15  C16  119.22  3.000
 S87  H7   C15  C11  119.50  3.000
 S87  C16  C15  C11  121.28  3.000
 S87  H8   C16  C15  119.51  3.000
 S87  H8   C16  C12  119.35  3.000
 S87  C15  C16  C12  121.14  3.000
 S87  H9   C17  N03  121.99  3.000
 S87  H9   C17  C14  127.89  3.000
 S87  N03  C17  C14  110.12  3.000
 S87  H12  C18  H11  107.32  3.000
 S87  H12  C18  H10  107.88  3.000
 S87  H11  C18  H10  108.03  3.000
 S87  H12  C18  C13  112.25  3.000
 S87  H11  C18  C13  111.92  3.000
 S87  H10  C18  C13  109.27  3.000
 S87  H18  C01  C07  108.59  3.000
 S87  H18  C01  C06  105.33  3.000
 S87  C07  C01  C06  110.43  3.000
 S87  H18  C01  C02  107.82  3.000
 S87  C06  C01  C02  111.64  3.000
 S87  C07  C01  C02  112.67  3.000
 S87  H19  C02  H13  106.84  3.000
 S87  H19  C02  C03  108.81  3.000
 S87  H13  C02  C03  109.40  3.000
 S87  H19  C02  C01  109.99  3.000
 S87  H13  C02  C01  109.28  3.000
 S87  C03  C02  C01  112.36  3.000
 S87  H20  C03  H14  106.65  3.000
 S87  H20  C03  C04  109.52  3.000
 S87  H14  C03  C04  111.43  3.000
 S87  H20  C03  C02  110.16  3.000
 S87  H14  C03  C02  109.92  3.000
 S87  C04  C03  C02  109.13  3.000
 S87  N01  C04  C05  109.72  3.000
 S87  N01  C04  C03  126.04  3.000
 S87  C05  C04  C03  124.24  3.000
 S87  C08  C05  C06  130.23  3.000
 S87  C08  C05  C04  107.04  3.000
 S87  C06  C05  C04  122.69  3.000
 S87  O01  C06  C05  122.98  3.000
 S87  C05  C06  C01  115.30  3.000
 S87  O01  C06  C01  121.68  3.000
 S87  H16  C07  H15  107.00  3.000
 S87  H16  C07  N02  107.74  3.000
 S87  H15  C07  N02  108.52  3.000
 S87  H16  C07  C01  110.21  3.000
 S87  H15  C07  C01  110.37  3.000
 S87  N02  C07  C01  112.79  3.000
 S87  C09  C08  C05  105.85  3.000
 S87  C09  C08  C11  119.16  3.000
 S87  C05  C08  C11  134.99  3.000
 S87  N01  C09  C08  108.32  3.000
 S87  C08  C09  C12  122.57  3.000
 S87  N01  C09  C12  129.12  3.000
 S87  C09  N01  C04  109.07  3.000
 S87  C09  N01  C10  123.81  3.000
 S87  C04  N01  C10  127.11  3.000
 S87  C07  N02  C14  126.24  3.000
 S87  C07  N02  C13  126.45  3.000
 S87  C14  N02  C13  107.29  3.000
 S87  C17  N03  C13  105.95  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
 S87  CONST_01  C04  C05  C08  C11   180.00   0.0  0
 S87  CONST_02  N01  C09  C08  C11   180.00   0.0  0
 S87  CONST_03  C12  C09  C08  C11     0.00   0.0  0
 S87  CONST_04  C12  C16  C15  C11     0.00   0.0  0
 S87  CONST_05  C04  N01  C09  C12   180.00   0.0  0
 S87  CONST_06  C05  C08  C09  C12   180.00   0.0  0
 S87  CONST_07  C17  C14  N02  C13     0.00   0.0  0
 S87  CONST_08  C14  C17  N03  C13     0.00   0.0  0
 S87  CONST_09  N03  C13  N02  C14     0.00   0.0  0
 S87  CONST_10  C05  C08  C11  C15   180.00   0.0  0
 S87  CONST_11  C09  C08  C11  C15     0.00   0.0  0
 S87  CONST_12  C09  C12  C16  C15     0.00   0.0  0
 S87  CONST_13  N01  C09  C12  C16   180.00   0.0  0
 S87  CONST_14  C08  C09  C12  C16     0.00   0.0  0
 S87  CONST_15  C08  C11  C15  C16     0.00   0.0  0
 S87  CONST_16  N02  C13  N03  C17     0.00   0.0  0
 S87  CONST_17  C09  C08  C05  C04     0.00   0.0  0
 S87  CONST_18  C08  C09  N01  C04     0.00   0.0  0
 S87  CONST_19  C09  N01  C04  C05     0.00   0.0  0
 S87  CONST_20  N01  C09  C08  C05     0.00   0.0  0
 S87  CONST_21  N01  C04  C05  C08     0.00   0.0  0
 S87  CONST_22  N03  C17  C14  N02     0.00   0.0  0
 S87  CONST_23  C03  C04  N01  C10     0.00   0.0  0
 S87  CONST_24  C05  C04  N01  C10   180.00   0.0  0
 S87  CONST_25  C08  C09  N01  C10   180.00   0.0  0
 S87  CONST_26  C12  C09  N01  C10     0.00   0.0  0
 S87  CONST_27  C18  C13  N02  C14   180.00   0.0  0
 S87  CONST_28  C07  N02  C14  C17   180.00   0.0  0
 S87  CONST_29  C18  C13  N03  C17   180.00   0.0  0
 S87  CONST_30  N03  C13  N02  C07   180.00   0.0  0
 S87  CONST_31  H8   C16  C15  C11   180.00   0.0  0
 S87  CONST_32  H7   C15  C16  C12   180.00   0.0  0
 S87  CONST_33  H6   C14  N02  C13   180.00   0.0  0
 S87  CONST_34  H9   C17  N03  C13   180.00   0.0  0
 S87  CONST_35  H5   C12  C16  C15   180.00   0.0  0
 S87  CONST_36  H4   C11  C15  C16   180.00   0.0  0
 S87  Var_01    C04  C03  C02  C01    49.21  30.0  1
 S87  Var_02    C04  C05  C06  C01    -4.13  30.0  1
 S87  Var_03    C05  C04  C03  C02   -20.47  30.0  1
 S87  Var_04    C01  C07  N02  C13   -81.28  30.0  2
 S87  Var_05    H1   C10  N01  C04   123.64  30.0  2
 S87  Var_06    H10  C18  C13  N02  -176.61  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 S87  chir_01  C01  C07  C02  C06  positiv

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
 S87  plan-1  C13  0.020
 S87  plan-1  C14  0.020
 S87  plan-1  C17  0.020
 S87  plan-1  C18  0.020
 S87  plan-1  C07  0.020
 S87  plan-1  N02  0.020
 S87  plan-1  N03  0.020
 S87  plan-1  H9   0.020
 S87  plan-1  H6   0.020
 S87  plan-2  C10  0.020
 S87  plan-2  C11  0.020
 S87  plan-2  C12  0.020
 S87  plan-2  C15  0.020
 S87  plan-2  C16  0.020
 S87  plan-2  C03  0.020
 S87  plan-2  C04  0.020
 S87  plan-2  C05  0.020
 S87  plan-2  C06  0.020
 S87  plan-2  C08  0.020
 S87  plan-2  C09  0.020
 S87  plan-2  N01  0.020
 S87  plan-2  H4   0.020
 S87  plan-2  H5   0.020
 S87  plan-2  H7   0.020
 S87  plan-2  H8   0.020
 S87  plan-3  C01  0.020
 S87  plan-3  C05  0.020
 S87  plan-3  C06  0.020
 S87  plan-3  O01  0.020

