# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 11:53:34 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: 7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
#
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
 R8W  R8W  "7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid"  ligand  46  27  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R8W
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
 R8W  C19   C  CR15   0   0.112  53.5439  48.0290   6.8082
 R8W  C21   C  CR15   0   0.002  51.8494  47.8261   5.6191
 R8W  C23   C  C1     0  -0.286  50.5842  46.6399  10.0696
 R8W  C01   C  CH3    0  -0.661  45.8296  49.8513  17.5857
 R8W  C03   C  CH3    0  -0.641  44.6530  50.0327  15.3761
 R8W  C04   C  CR6    0   0.125  46.9454  49.0420  15.4522
 R8W  C05   C  CR16   0  -0.381  47.1884  47.7827  15.9713
 R8W  C06   C  CR16   0  -0.247  48.0434  46.8623  15.3387
 R8W  C07   C  CR16   0  -0.397  48.6810  47.1713  14.1565
 R8W  C08   C  CR56   0   0.063  48.4547  48.4311  13.5858
 R8W  C09   C  CR56   0   0.309  47.5992  49.3381  14.2470
 R8W  C11   C  CR5    0   0.099  48.3649  50.3432  12.3933
 R8W  C12   C  CR5    0  -0.021  48.9393  49.0895  12.4063
 R8W  C13   C  C      0   0.051  49.8957  48.4986  11.4644
 R8W  C14   C  C1     0  -0.277  51.0796  49.1533  11.1145
 R8W  C15   C  C1     0  -0.280  51.9923  48.5649  10.2574
 R8W  C16   C  C      0   0.110  51.7534  47.3013   9.7212
 R8W  C17   C  CH2    0  -0.398  52.7352  46.6792   8.7682
 R8W  C24   C  C1     0  -0.311  49.6699  47.2289  10.9333
 R8W  N10   N  NR15   0  -0.723  47.5733  50.4745  13.4990
 R8W  N18   N  NR5    0  -0.248  52.6500  47.2701   7.4455
 R8W  N20   N  N      0  -0.460  53.0701  48.4002   5.6390
 R8W  N22   N  N      0  -0.254  51.5550  47.1343   6.6944
 R8W  O26   O  O      0  -0.566  49.0139  51.2836  10.3372
 R8W  O27   O  OC    -1  -0.595  47.7749  52.5019  11.7472
 R8W  H191  H  HCR5   0   0.300  54.5086  48.2773   7.2245
 R8W  H211  H  HCR5   0   0.269  51.1619  47.9169   4.7914
 R8W  H231  H  H      0   0.251  50.3794  45.6564   9.6636
 R8W  H013  H  HCH3   0   0.235  45.2235  50.6599  17.9955
 R8W  H011  H  HCH3   0   0.221  45.3170  48.9155  17.8146
 R8W  H012  H  HCH3   0   0.231  46.7844  49.8498  18.1132
 R8W  H021  H  HCH1   0   0.232  46.4483  51.0422  15.9427
 R8W  H032  H  HCH3   0   0.228  43.9954  50.8009  15.7861
 R8W  H031  H  HCH3   0   0.230  44.7516  50.2167  14.3057
 R8W  H033  H  HCH3   0   0.221  44.1633  49.0659  15.5064
 R8W  H051  H  HCR6   0   0.239  46.7149  47.4883  16.8993
 R8W  H061  H  HCR6   0   0.238  48.2024  45.8948  15.7976
 R8W  H071  H  HCR6   0   0.237  49.3438  46.4572  13.6837
 R8W  H141  H  H      0   0.235  51.2898  50.1290  11.5301
 R8W  H151  H  H      0   0.249  52.9059  49.0915  10.0050
 R8W  H171  H  HCH2   0   0.287  52.5640  45.6069   8.6750
 R8W  H172  H  HCH2   0   0.287  53.7603  46.8231   9.1098
 R8W  H241  H  H      0   0.247  48.7590  46.6997  11.1846
 R8W  H101  H  HNR5   0   0.395  47.0419  51.3118  13.6761
 R8W  C02   C  CH1    0  -0.317  46.0112  50.0470  16.0854
 R8W  C25   C  C      0   0.357  48.3975  51.4790  11.3966

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
 R8W  C21  N20   aromatic  1.349  0.020  1.349
 R8W  C21  N22   aromatic  1.312  0.020  1.312
 R8W  N20  C19   aromatic  1.315  0.020  1.315
 R8W  N22  N18   aromatic  1.335  0.020  1.335
 R8W  C19  N18   aromatic  1.335  0.020  1.335
 R8W  N18  C17   single    1.451  0.020  1.451
 R8W  C17  C16   single    1.503  0.020  1.503
 R8W  C16  C15   aromatic  1.393  0.020  1.393
 R8W  C16  C23   aromatic  1.388  0.020  1.388
 R8W  O26  C25   deloc     1.241  0.020  1.241
 R8W  C15  C14   aromatic  1.383  0.020  1.383
 R8W  C23  C24   aromatic  1.389  0.020  1.389
 R8W  C14  C13   aromatic  1.397  0.020  1.397
 R8W  C24  C13   aromatic  1.395  0.020  1.395
 R8W  C25  O27   deloc     1.248  0.020  1.248
 R8W  C25  C11   single    1.511  0.020  1.511
 R8W  C13  C12   single    1.467  0.020  1.467
 R8W  C11  C12   aromatic  1.379  0.020  1.379
 R8W  C11  N10   aromatic  1.366  0.020  1.366
 R8W  C12  C08   aromatic  1.435  0.020  1.435
 R8W  N10  C09   aromatic  1.361  0.020  1.361
 R8W  C08  C09   aromatic  1.411  0.020  1.411
 R8W  C08  C07   aromatic  1.401  0.020  1.401
 R8W  C09  C04   aromatic  1.403  0.020  1.403
 R8W  C07  C06   aromatic  1.378  0.020  1.378
 R8W  C04  C02   single    1.511  0.020  1.511
 R8W  C04  C05   aromatic  1.384  0.020  1.384
 R8W  C06  C05   aromatic  1.407  0.020  1.407
 R8W  C03  C02   single    1.532  0.020  1.532
 R8W  C02  C01   single    1.524  0.020  1.524
 R8W  C19  H191  single    0.930  0.020  1.080
 R8W  C21  H211  single    0.930  0.020  1.080
 R8W  C23  H231  single    0.930  0.020  1.080
 R8W  C01  H013  single    0.970  0.020  1.090
 R8W  C01  H011  single    0.970  0.020  1.090
 R8W  C01  H012  single    0.970  0.020  1.090
 R8W  C02  H021  single    0.970  0.020  1.090
 R8W  C03  H032  single    0.970  0.020  1.090
 R8W  C03  H031  single    0.970  0.020  1.090
 R8W  C03  H033  single    0.970  0.020  1.090
 R8W  C05  H051  single    0.930  0.020  1.080
 R8W  C06  H061  single    0.930  0.020  1.080
 R8W  C07  H071  single    0.930  0.020  1.080
 R8W  C14  H141  single    0.930  0.020  1.080
 R8W  C15  H151  single    0.930  0.020  1.080
 R8W  C17  H171  single    0.970  0.020  1.090
 R8W  C17  H172  single    0.970  0.020  1.090
 R8W  C24  H241  single    0.930  0.020  1.080
 R8W  N10  H101  single    0.860  0.020  1.020

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
 R8W  H191  C19  N20   126.86  3.000
 R8W  H191  C19  N18   123.04  3.000
 R8W  N20   C19  N18   110.10  3.000
 R8W  H211  C21  N22   121.99  3.000
 R8W  H211  C21  N20   123.48  3.000
 R8W  N22   C21  N20   114.54  3.000
 R8W  H231  C23  C24   119.57  3.000
 R8W  H231  C23  C16   119.85  3.000
 R8W  C24   C23  C16   120.58  3.000
 R8W  H012  C01  H011  107.97  3.000
 R8W  H012  C01  H013  107.80  3.000
 R8W  H011  C01  H013  107.22  3.000
 R8W  H012  C01  C02   111.84  3.000
 R8W  H011  C01  C02   111.88  3.000
 R8W  H013  C01  C02   109.93  3.000
 R8W  H033  C03  H031  107.89  3.000
 R8W  H033  C03  H032  107.96  3.000
 R8W  H031  C03  H032  107.72  3.000
 R8W  H033  C03  C02   110.53  3.000
 R8W  H031  C03  C02   111.88  3.000
 R8W  H032  C03  C02   110.71  3.000
 R8W  C09   C04  C05   115.64  3.000
 R8W  C05   C04  C02   123.82  3.000
 R8W  C09   C04  C02   120.51  3.000
 R8W  H051  C05  C06   118.26  3.000
 R8W  H051  C05  C04   119.50  3.000
 R8W  C06   C05  C04   122.24  3.000
 R8W  H061  C06  C07   119.74  3.000
 R8W  H061  C06  C05   118.91  3.000
 R8W  C07   C06  C05   121.35  3.000
 R8W  H071  C07  C08   120.92  3.000
 R8W  H071  C07  C06   120.65  3.000
 R8W  C08   C07  C06   118.43  3.000
 R8W  C12   C08  C09   107.15  3.000
 R8W  C09   C08  C07   119.00  3.000
 R8W  C12   C08  C07   133.83  3.000
 R8W  N10   C09  C08   106.90  3.000
 R8W  C08   C09  C04   123.32  3.000
 R8W  N10   C09  C04   129.77  3.000
 R8W  N10   C11  C12   108.73  3.000
 R8W  N10   C11  C25   118.29  3.000
 R8W  C12   C11  C25   132.87  3.000
 R8W  C13   C12  C11   129.19  3.000
 R8W  C11   C12  C08   106.51  3.000
 R8W  C13   C12  C08   124.28  3.000
 R8W  C24   C13  C14   117.93  3.000
 R8W  C24   C13  C12   120.38  3.000
 R8W  C14   C13  C12   121.64  3.000
 R8W  H141  C14  C15   119.59  3.000
 R8W  H141  C14  C13   119.42  3.000
 R8W  C15   C14  C13   120.99  3.000
 R8W  H151  C15  C16   119.69  3.000
 R8W  H151  C15  C14   119.57  3.000
 R8W  C16   C15  C14   120.73  3.000
 R8W  C17   C16  C15   120.49  3.000
 R8W  C15   C16  C23   118.69  3.000
 R8W  C17   C16  C23   120.81  3.000
 R8W  H172  C17  H171  107.72  3.000
 R8W  H172  C17  N18   106.69  3.000
 R8W  H171  C17  N18   108.27  3.000
 R8W  H172  C17  C16   111.16  3.000
 R8W  H171  C17  C16   111.03  3.000
 R8W  N18   C17  C16   111.77  3.000
 R8W  H241  C24  C13   119.52  3.000
 R8W  H241  C24  C23   119.39  3.000
 R8W  C13   C24  C23   121.08  3.000
 R8W  H101  N10  C11   121.85  3.000
 R8W  H101  N10  C09   127.42  3.000
 R8W  C11   N10  C09   110.71  3.000
 R8W  N22   N18  C17   121.31  3.000
 R8W  C17   N18  C19   128.86  3.000
 R8W  N22   N18  C19   109.80  3.000
 R8W  C21   N20  C19   102.65  3.000
 R8W  N18   N22  C21   102.91  3.000
 R8W  H021  C02  C04   107.62  3.000
 R8W  H021  C02  C03   107.55  3.000
 R8W  C04   C02  C03   110.35  3.000
 R8W  H021  C02  C01   106.99  3.000
 R8W  C03   C02  C01   110.42  3.000
 R8W  C04   C02  C01   113.63  3.000
 R8W  O27   C25  O26   128.08  3.000
 R8W  O27   C25  C11   114.83  3.000
 R8W  O26   C25  C11   117.08  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
 R8W  CONST_01  N22   C21  N20  C19     0.00   0.0  0
 R8W  CONST_02  C21   N22  N18  C19     0.00   0.0  0
 R8W  CONST_03  N18   C19  N20  C21     0.00   0.0  0
 R8W  CONST_04  C14   C15  C16  C23     0.00   0.0  0
 R8W  CONST_05  C14   C13  C24  C23     0.00   0.0  0
 R8W  CONST_06  C12   C13  C24  C23   180.00   0.0  0
 R8W  CONST_07  C11   N10  C09  C04   180.00   0.0  0
 R8W  CONST_08  C12   C08  C09  C04   180.00   0.0  0
 R8W  CONST_09  C07   C08  C09  C04     0.00   0.0  0
 R8W  CONST_10  C07   C06  C05  C04     0.00   0.0  0
 R8W  CONST_11  N10   C09  C04  C05   180.00   0.0  0
 R8W  CONST_12  C08   C09  C04  C05     0.00   0.0  0
 R8W  CONST_13  C08   C07  C06  C05     0.00   0.0  0
 R8W  CONST_14  C12   C08  C07  C06   180.00   0.0  0
 R8W  CONST_15  C09   C08  C07  C06     0.00   0.0  0
 R8W  CONST_16  C09   C04  C05  C06     0.00   0.0  0
 R8W  CONST_17  C13   C12  C08  C07     0.00   0.0  0
 R8W  CONST_18  C11   C12  C08  C07   180.00   0.0  0
 R8W  CONST_19  N10   C09  C08  C07   180.00   0.0  0
 R8W  CONST_22  N10   C11  C12  C08     0.00   0.0  0
 R8W  CONST_23  C11   N10  C09  C08     0.00   0.0  0
 R8W  CONST_24  C12   C11  N10  C09     0.00   0.0  0
 R8W  CONST_25  C13   C12  C08  C09   180.00   0.0  0
 R8W  CONST_26  C11   C12  C08  C09     0.00   0.0  0
 R8W  CONST_29  C15   C14  C13  C12   180.00   0.0  0
 R8W  CONST_30  N10   C09  C08  C12     0.00   0.0  0
 R8W  CONST_31  C16   C15  C14  C13     0.00   0.0  0
 R8W  CONST_32  C16   C23  C24  C13     0.00   0.0  0
 R8W  CONST_33  N10   C11  C12  C13   180.00   0.0  0
 R8W  CONST_34  C24   C23  C16  C15     0.00   0.0  0
 R8W  CONST_35  C24   C13  C14  C15     0.00   0.0  0
 R8W  CONST_36  N20   C21  N22  N18     0.00   0.0  0
 R8W  CONST_37  N22   N18  C19  N20     0.00   0.0  0
 R8W  CONST_38  C17   N18  N22  C21   180.00   0.0  0
 R8W  CONST_39  C13   C12  C11  C25     0.00   0.0  0
 R8W  CONST_40  C08   C12  C11  C25   180.00   0.0  0
 R8W  CONST_41  C09   N10  C11  C25   180.00   0.0  0
 R8W  CONST_42  N10   C09  C04  C02     0.00   0.0  0
 R8W  CONST_43  C08   C09  C04  C02   180.00   0.0  0
 R8W  CONST_44  C06   C05  C04  C02   180.00   0.0  0
 R8W  CONST_45  C17   C16  C15  C14   180.00   0.0  0
 R8W  CONST_46  N20   C19  N18  C17   180.00   0.0  0
 R8W  CONST_47  C24   C23  C16  C17   180.00   0.0  0
 R8W  CONST_48  H211  C21  N20  C19   180.00   0.0  0
 R8W  CONST_49  H191  C19  N20  C21   180.00   0.0  0
 R8W  CONST_50  H151  C15  C16  C23   180.00   0.0  0
 R8W  CONST_51  H101  N10  C09  C04     0.00   0.0  0
 R8W  CONST_52  H061  C06  C05  C04   180.00   0.0  0
 R8W  CONST_53  H071  C07  C06  C05   180.00   0.0  0
 R8W  CONST_54  H051  C05  C06  C07   180.00   0.0  0
 R8W  CONST_55  H101  N10  C09  C08   180.00   0.0  0
 R8W  CONST_56  H061  C06  C07  C08   180.00   0.0  0
 R8W  CONST_57  H071  C07  C08  C09   180.00   0.0  0
 R8W  CONST_58  H051  C05  C04  C09   180.00   0.0  0
 R8W  CONST_59  H141  C14  C13  C12     0.00   0.0  0
 R8W  CONST_60  H241  C24  C13  C12     0.00   0.0  0
 R8W  CONST_61  H101  N10  C11  C12   180.00   0.0  0
 R8W  CONST_62  H071  C07  C08  C12     0.00   0.0  0
 R8W  CONST_63  H151  C15  C14  C13   180.00   0.0  0
 R8W  CONST_64  H231  C23  C24  C13   180.00   0.0  0
 R8W  CONST_65  H241  C24  C13  C14   180.00   0.0  0
 R8W  CONST_66  H231  C23  C16  C15   180.00   0.0  0
 R8W  CONST_67  H141  C14  C15  C16   180.00   0.0  0
 R8W  CONST_68  H241  C24  C23  C16   180.00   0.0  0
 R8W  CONST_69  H141  C14  C13  C24   180.00   0.0  0
 R8W  CONST_70  H211  C21  N22  N18   180.00   0.0  0
 R8W  CONST_71  H191  C19  N18  N22   180.00   0.0  0
 R8W  Var_01    C16   C17  N18  C19   112.11  30.0  2
 R8W  Var_02    N18   C17  C16  C23   103.29  30.0  2
 R8W  Var_03    N18   C17  C16  C15   -75.78  30.0  2
 R8W  Var_04    N22   N18  C17  C16   -65.44  30.0  2
 R8W  Var_05    C09   C04  C02  C01  -156.72  30.0  2
 R8W  Var_06    C05   C04  C02  C01    25.23  30.0  2
 R8W  Var_07    C09   C04  C02  C03    78.64  30.0  2
 R8W  Var_08    C05   C04  C02  C03   -99.40  30.0  2
 R8W  Var_09    O26   C25  C11  C12     2.89  30.0  3
 R8W  Var_10    O27   C25  C11  C12  -178.01  30.0  3
 R8W  Var_11    O26   C25  C11  N10  -172.87  30.0  3
 R8W  Var_12    O27   C25  C11  N10     6.23  30.0  3
 R8W  Var_13    H171  C17  N18  C19  -125.29  30.0  2
 R8W  Var_14    H172  C17  N18  C19    -9.59  30.0  2
 R8W  Var_15    H171  C17  C16  C23   -17.72  30.0  2
 R8W  Var_16    H172  C17  C16  C23  -137.62  30.0  2
 R8W  Var_17    H021  C02  C04  C05   143.51  30.0  2
 R8W  Var_18    H021  C02  C04  C09   -38.45  30.0  2
 R8W  Var_19    H171  C17  C16  C15   163.21  30.0  2
 R8W  Var_20    H172  C17  C16  C15    43.31  30.0  2
 R8W  Var_21    H171  C17  N18  N22    57.16  30.0  2
 R8W  Var_22    H172  C17  N18  N22   172.85  30.0  2
 R8W  Var_23    H032  C03  C02  C04  -176.33  30.0  3
 R8W  Var_24    H031  C03  C02  C04   -56.16  30.0  3
 R8W  Var_25    H033  C03  C02  C04    64.09  30.0  3
 R8W  Var_26    H013  C01  C02  C04   174.67  30.0  3
 R8W  Var_27    H011  C01  C02  C04   -66.33  30.0  3
 R8W  Var_28    H012  C01  C02  C04    54.95  30.0  3
 R8W  Var_29    H032  C03  C02  C01    57.22  30.0  3
 R8W  Var_30    H031  C03  C02  C01   177.38  30.0  3
 R8W  Var_31    H033  C03  C02  C01   -62.36  30.0  3
 R8W  Var_32    H013  C01  C02  C03   -60.73  30.0  3
 R8W  Var_33    H011  C01  C02  C03    58.27  30.0  3
 R8W  Var_34    H012  C01  C02  C03   179.55  30.0  3

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
 R8W  plan-1  C19   0.020
 R8W  plan-1  C21   0.020
 R8W  plan-1  C17   0.020
 R8W  plan-1  N18   0.020
 R8W  plan-1  N20   0.020
 R8W  plan-1  N22   0.020
 R8W  plan-1  H191  0.020
 R8W  plan-1  H211  0.020
 R8W  plan-2  C23   0.020
 R8W  plan-2  C12   0.020
 R8W  plan-2  C13   0.020
 R8W  plan-2  C14   0.020
 R8W  plan-2  C15   0.020
 R8W  plan-2  C16   0.020
 R8W  plan-2  C17   0.020
 R8W  plan-2  C24   0.020
 R8W  plan-2  H231  0.020
 R8W  plan-2  H141  0.020
 R8W  plan-2  H151  0.020
 R8W  plan-2  H241  0.020
 R8W  plan-3  C04   0.020
 R8W  plan-3  C05   0.020
 R8W  plan-3  C06   0.020
 R8W  plan-3  C07   0.020
 R8W  plan-3  C08   0.020
 R8W  plan-3  C09   0.020
 R8W  plan-3  C11   0.020
 R8W  plan-3  C12   0.020
 R8W  plan-3  C13   0.020
 R8W  plan-3  N10   0.020
 R8W  plan-3  H051  0.020
 R8W  plan-3  H061  0.020
 R8W  plan-3  H071  0.020
 R8W  plan-3  H101  0.020
 R8W  plan-3  C02   0.020
 R8W  plan-3  C25   0.020
 R8W  plan-4  C11   0.020
 R8W  plan-4  O26   0.020
 R8W  plan-4  O27   0.020
 R8W  plan-4  C25   0.020

