# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 21:40:04 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: 3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCn1c2ccc(cc2c(c3ccccc3)c1c4ccccc4)C5CC5
#
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
 57P  57P  '3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid'  ligand  52  29  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_57P
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
 57P  C8   C  CR56  0   0.125  -1.4790   0.0993  -0.1190
 57P  C2   C  CR16  0  -0.241   0.2278   4.7054  -0.5002
 57P  C4   C  CR6   0   0.018  -0.4248   2.4549   0.1117
 57P  C5   C  CR16  0  -0.330  -1.2026   2.9920   1.1406
 57P  C6   C  CR16  0  -0.243  -1.2660   4.3632   1.3450
 57P  C11  C  CR16  0  -0.374  -3.1359  -2.1172  -0.2907
 57P  C1   C  CR16  0  -0.272  -0.5496   5.2266   0.5267
 57P  C22  C  CH2   0  -0.589   1.6928  -2.6509   0.7862
 57P  C24  C  CH1   0  -0.367  -5.1601  -0.6665   0.1319
 57P  C25  C  CH2   0  -0.478  -5.9997  -1.6958   0.8394
 57P  O1   O  O     0  -0.443   3.0886  -4.3134  -0.2443
 57P  C23  C  C     0   0.558   2.6466  -3.8119   0.7592
 57P  O2   O  OH1   0  -0.592   2.9553  -4.2262   1.9814
 57P  N    N  NR5   0  -0.579   0.3989  -1.0602  -0.5599
 57P  C14  C  CR5   0   0.333   0.7539   0.2546  -0.3624
 57P  C15  C  CR6   0   0.005   2.1529   0.6990  -0.4126
 57P  C16  C  CR16  0  -0.277   2.7178   1.3209   0.7000
 57P  C17  C  CR16  0  -0.240   4.0297   1.7695   0.6646
 57P  C18  C  CR16  0  -0.259   4.7934   1.5994  -0.4829
 57P  C19  C  CR16  0  -0.245   4.2377   0.9827  -1.5965
 57P  C20  C  CR16  0  -0.293   2.9243   0.5376  -1.5636
 57P  C7   C  CR5   0  -0.055  -0.3683   1.0059  -0.1000
 57P  C3   C  CR16  0  -0.312   0.2861   3.3356  -0.7079
 57P  C13  C  CR56  0   0.320  -0.9576  -1.1769  -0.3957
 57P  C9   C  CR16  0  -0.480  -2.8608   0.2548   0.0396
 57P  C10  C  CR6   0   0.219  -3.6961  -0.8467  -0.0430
 57P  C12  C  CR16  0  -0.301  -1.7803  -2.2991  -0.4718
 57P  C26  C  CH2   0  -0.478  -6.1507  -1.5018  -0.6327
 57P  H1   H  HCR6  0   0.253   0.7863   5.3683  -1.1487
 57P  H2   H  HCR6  0   0.250  -1.7495   2.3295   1.8003
 57P  H3   H  HCR6  0   0.254  -1.8706   4.7574   2.1520
 57P  H4   H  HCR6  0   0.246  -3.7805  -2.9861  -0.3468
 57P  H5   H  HCR6  0   0.253  -0.5972   6.2959   0.6871
 57P  H6   H  HCH2  0   0.280   2.1888  -1.9054  -1.1810
 57P  H7   H  HCH2  0   0.278   0.8203  -2.9867  -1.1683
 57P  H8   H  HCH2  0   0.293   2.1580  -1.8329   1.3445
 57P  H9   H  HCH2  0   0.293   0.8056  -2.9390   1.3575
 57P  H10  H  HCH1  0   0.257  -5.4529   0.3640   0.3007
 57P  H11  H  HCH2  0   0.250  -5.5035  -2.5933   1.1878
 57P  H12  H  HCH2  0   0.258  -6.7875  -1.3404   1.4912
 57P  H13  H  HOH1  0   0.482   3.5707  -4.9735   1.9349
 57P  H14  H  HCR6  0   0.253   2.1241   1.4498   1.5961
 57P  H15  H  HCR6  0   0.259   4.4568   2.2490   1.5354
 57P  H16  H  HCR6  0   0.260   5.8175   1.9481  -0.5113
 57P  H17  H  HCR6  0   0.260   4.8255   0.8557  -2.4962
 57P  H18  H  HCR6  0   0.264   2.4899   0.0829  -2.4456
 57P  H19  H  HCR6  0   0.245   0.8823   2.9446  -1.5226
 57P  H20  H  HCR6  0   0.240  -3.2803   1.2360   0.2308
 57P  H21  H  HCR6  0   0.262  -1.3854  -3.2868  -0.6730
 57P  H22  H  HCH2  0   0.258  -7.0431  -1.0126  -1.0013
 57P  H23  H  HCH2  0   0.250  -5.7593  -2.2671  -1.2920
 57P  C21  C  CH2   0  -0.327   1.3058  -2.1861  -0.6115

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
 57P  C26  C25  single    1.493  0.020  1.493
 57P  C26  C24  single    1.504  0.020  1.504
 57P  C25  C24  single    1.505  0.020  1.505
 57P  C24  C10  single    1.485  0.020  1.485
 57P  C10  C11  aromatic  1.410  0.020  1.410
 57P  C10  C9   aromatic  1.385  0.020  1.385
 57P  C11  C12  aromatic  1.380  0.020  1.380
 57P  C9   C8   aromatic  1.399  0.020  1.399
 57P  C12  C13  aromatic  1.393  0.020  1.393
 57P  C8   C13  aromatic  1.406  0.020  1.406
 57P  C8   C7   aromatic  1.434  0.020  1.434
 57P  C2   C3   aromatic  1.387  0.020  1.387
 57P  C2   C1   aromatic  1.389  0.020  1.389
 57P  C3   C4   aromatic  1.397  0.020  1.397
 57P  C13  N    aromatic  1.371  0.020  1.371
 57P  C1   C6   aromatic  1.389  0.020  1.389
 57P  C4   C7   single    1.466  0.020  1.466
 57P  C4   C5   aromatic  1.397  0.020  1.397
 57P  C7   C14  aromatic  1.376  0.020  1.376
 57P  C6   C5   aromatic  1.388  0.020  1.388
 57P  N    C14  aromatic  1.376  0.020  1.376
 57P  N    C21  single    1.447  0.020  1.447
 57P  C14  C15  single    1.469  0.020  1.469
 57P  C21  C22  single    1.523  0.020  1.523
 57P  C22  C23  single    1.503  0.020  1.503
 57P  O1   C23  double    1.206  0.020  1.206
 57P  C23  O2   single    1.327  0.020  1.327
 57P  C15  C16  aromatic  1.394  0.020  1.394
 57P  C15  C20  aromatic  1.395  0.020  1.395
 57P  C16  C17  aromatic  1.387  0.020  1.387
 57P  C20  C19  aromatic  1.387  0.020  1.387
 57P  C17  C18  aromatic  1.389  0.020  1.389
 57P  C19  C18  aromatic  1.389  0.020  1.389
 57P  C2   H1   single    0.930  0.020  1.080
 57P  C5   H2   single    0.930  0.020  1.080
 57P  C6   H3   single    0.930  0.020  1.080
 57P  C11  H4   single    0.930  0.020  1.080
 57P  C1   H5   single    0.930  0.020  1.080
 57P  C21  H6   single    0.970  0.020  1.090
 57P  C21  H7   single    0.970  0.020  1.090
 57P  C22  H8   single    0.970  0.020  1.090
 57P  C22  H9   single    0.970  0.020  1.090
 57P  C24  H10  single    0.970  0.020  1.090
 57P  C25  H11  single    0.970  0.020  1.090
 57P  C25  H12  single    0.970  0.020  1.090
 57P  O2   H13  single    0.850  0.020  0.980
 57P  C16  H14  single    0.930  0.020  1.080
 57P  C17  H15  single    0.930  0.020  1.080
 57P  C18  H16  single    0.930  0.020  1.080
 57P  C19  H17  single    0.930  0.020  1.080
 57P  C20  H18  single    0.930  0.020  1.080
 57P  C3   H19  single    0.930  0.020  1.080
 57P  C9   H20  single    0.930  0.020  1.080
 57P  C12  H21  single    0.930  0.020  1.080
 57P  C26  H22  single    0.970  0.020  1.090
 57P  C26  H23  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
 57P  C9   C8   C13  119.30  3.000
 57P  C13  C8   C7   106.81  3.000
 57P  C9   C8   C7   133.87  3.000
 57P  H1   C2   C3   119.57  3.000
 57P  H1   C2   C1   120.11  3.000
 57P  C3   C2   C1   120.31  3.000
 57P  C3   C4   C7   121.25  3.000
 57P  C7   C4   C5   120.53  3.000
 57P  C3   C4   C5   118.22  3.000
 57P  H2   C5   C6   119.44  3.000
 57P  H2   C5   C4   119.63  3.000
 57P  C6   C5   C4   120.91  3.000
 57P  H3   C6   C1   120.07  3.000
 57P  H3   C6   C5   119.67  3.000
 57P  C1   C6   C5   120.26  3.000
 57P  H4   C11  C12  118.17  3.000
 57P  H4   C11  C10  119.69  3.000
 57P  C12  C11  C10  122.14  3.000
 57P  H5   C1   C6   120.28  3.000
 57P  H5   C1   C2   120.31  3.000
 57P  C6   C1   C2   119.41  3.000
 57P  H9   C22  H8   105.98  3.000
 57P  H9   C22  C23  108.70  3.000
 57P  H8   C22  C23  108.47  3.000
 57P  H9   C22  C21  110.71  3.000
 57P  H8   C22  C21  110.37  3.000
 57P  C23  C22  C21  112.37  3.000
 57P  H10  C24  C26  115.40  3.000
 57P  H10  C24  C10  113.56  3.000
 57P  C26  C24  C10  121.45  3.000
 57P  H10  C24  C25  115.22  3.000
 57P  C10  C24  C25  121.48  3.000
 57P  C26  C24  C25   59.47  3.000
 57P  H12  C25  H11  114.32  3.000
 57P  H12  C25  C26  118.53  3.000
 57P  H11  C25  C26  118.12  3.000
 57P  H12  C25  C24  117.68  3.000
 57P  H11  C25  C24  117.54  3.000
 57P  C26  C25  C24   60.25  3.000
 57P  O2   C23  O1   123.46  3.000
 57P  O2   C23  C22  111.86  3.000
 57P  O1   C23  C22  124.68  3.000
 57P  H13  O2   C23  110.14  3.000
 57P  C13  N    C14  108.62  3.000
 57P  C14  N    C21  125.94  3.000
 57P  C13  N    C21  123.93  3.000
 57P  C7   C14  C15  128.19  3.000
 57P  C15  C14  N    122.00  3.000
 57P  C7   C14  N    109.80  3.000
 57P  C20  C15  C16  119.08  3.000
 57P  C20  C15  C14  121.33  3.000
 57P  C16  C15  C14  119.58  3.000
 57P  H14  C16  C17  120.10  3.000
 57P  H14  C16  C15  119.43  3.000
 57P  C17  C16  C15  120.47  3.000
 57P  H15  C17  C18  120.15  3.000
 57P  H15  C17  C16  119.74  3.000
 57P  C18  C17  C16  120.11  3.000
 57P  H16  C18  C19  120.04  3.000
 57P  H16  C18  C17  120.17  3.000
 57P  C19  C18  C17  119.79  3.000
 57P  H17  C19  C20  119.76  3.000
 57P  H17  C19  C18  120.09  3.000
 57P  C20  C19  C18  120.15  3.000
 57P  H18  C20  C19  119.68  3.000
 57P  H18  C20  C15  119.91  3.000
 57P  C19  C20  C15  120.40  3.000
 57P  C14  C7   C4   126.80  3.000
 57P  C14  C7   C8   106.50  3.000
 57P  C4   C7   C8   126.67  3.000
 57P  H19  C3   C4   119.60  3.000
 57P  H19  C3   C2   119.51  3.000
 57P  C4   C3   C2   120.89  3.000
 57P  C12  C13  N    130.24  3.000
 57P  N    C13  C8   108.25  3.000
 57P  C12  C13  C8   121.51  3.000
 57P  H20  C9   C10  119.80  3.000
 57P  H20  C9   C8   120.17  3.000
 57P  C10  C9   C8   120.02  3.000
 57P  C9   C10  C24  119.41  3.000
 57P  C9   C10  C11  119.17  3.000
 57P  C24  C10  C11  121.43  3.000
 57P  H21  C12  C13  121.97  3.000
 57P  H21  C12  C11  120.20  3.000
 57P  C13  C12  C11  117.83  3.000
 57P  H23  C26  H22  114.20  3.000
 57P  H23  C26  C25  118.16  3.000
 57P  H22  C26  C25  118.55  3.000
 57P  H23  C26  C24  117.63  3.000
 57P  H22  C26  C24  117.71  3.000
 57P  C25  C26  C24   60.28  3.000
 57P  H7   C21  H6   106.49  3.000
 57P  H7   C21  N    108.10  3.000
 57P  H6   C21  N    109.08  3.000
 57P  H7   C21  C22  110.98  3.000
 57P  H6   C21  C22  110.68  3.000
 57P  N    C21  C22  111.35  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
 57P  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 57P  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 57P  CONST_03  C14  N    C13  C8      0.00   0.0  0
 57P  CONST_06  N    C14  C7   C8      0.00   0.0  0
 57P  CONST_07  C15  C14  C7   C8    180.00   0.0  0
 57P  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 57P  CONST_09  C5   C4   C3   C2      0.00   0.0  0
 57P  CONST_10  C5   C6   C1   C2      0.00   0.0  0
 57P  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 57P  CONST_12  C9   C8   C7   C4      0.00   0.0  0
 57P  CONST_13  C13  C8   C7   C4    180.00   0.0  0
 57P  CONST_14  N    C14  C7   C4    180.00   0.0  0
 57P  CONST_15  C15  C14  C7   C4      0.00   0.0  0
 57P  CONST_16  C1   C6   C5   C4      0.00   0.0  0
 57P  CONST_18  C3   C2   C1   C6      0.00   0.0  0
 57P  CONST_19  C3   C4   C5   C6      0.00   0.0  0
 57P  CONST_20  C7   C4   C5   C6    180.00   0.0  0
 57P  CONST_21  N    C13  C12  C11   180.00   0.0  0
 57P  CONST_22  C9   C8   C13  N     180.00   0.0  0
 57P  CONST_23  C7   C8   C13  N       0.00   0.0  0
 57P  CONST_26  C9   C8   C7   C14   180.00   0.0  0
 57P  CONST_27  C13  C8   C7   C14     0.00   0.0  0
 57P  CONST_29  C12  C13  N    C14   180.00   0.0  0
 57P  CONST_30  C17  C16  C15  C14   180.00   0.0  0
 57P  CONST_31  C19  C20  C15  C14   180.00   0.0  0
 57P  CONST_32  C13  N    C14  C15   180.00   0.0  0
 57P  CONST_33  C18  C17  C16  C15     0.00   0.0  0
 57P  CONST_34  C18  C19  C20  C15     0.00   0.0  0
 57P  CONST_36  C19  C20  C15  C16     0.00   0.0  0
 57P  CONST_37  C19  C18  C17  C16     0.00   0.0  0
 57P  CONST_38  C20  C15  C16  C17     0.00   0.0  0
 57P  CONST_39  C20  C19  C18  C17     0.00   0.0  0
 57P  CONST_41  C10  C9   C8   C7    180.00   0.0  0
 57P  CONST_42  C12  C13  C8   C7    180.00   0.0  0
 57P  CONST_43  C13  N    C14  C7      0.00   0.0  0
 57P  CONST_44  C10  C11  C12  C13     0.00   0.0  0
 57P  CONST_45  C10  C9   C8   C13     0.00   0.0  0
 57P  CONST_46  C12  C11  C10  C9      0.00   0.0  0
 57P  CONST_47  C12  C13  C8   C9      0.00   0.0  0
 57P  CONST_48  C24  C10  C9   C8    180.00   0.0  0
 57P  CONST_49  C12  C11  C10  C24   180.00   0.0  0
 57P  CONST_50  C21  N    C13  C8    180.00   0.0  0
 57P  CONST_51  C12  C13  N    C21     0.00   0.0  0
 57P  CONST_52  C7   C14  N    C21   180.00   0.0  0
 57P  CONST_53  C15  C14  N    C21     0.00   0.0  0
 57P  CONST_54  H21  C12  C13  C8    180.00   0.0  0
 57P  CONST_55  H3   C6   C1   C2    180.00   0.0  0
 57P  CONST_56  H1   C2   C3   C4    180.00   0.0  0
 57P  CONST_57  H19  C3   C4   C5    180.00   0.0  0
 57P  CONST_58  H5   C1   C6   C5    180.00   0.0  0
 57P  CONST_59  H20  C9   C10  C11   180.00   0.0  0
 57P  CONST_60  H2   C5   C6   C1    180.00   0.0  0
 57P  CONST_61  H4   C11  C10  C24     0.00   0.0  0
 57P  CONST_62  H14  C16  C15  C14     0.00   0.0  0
 57P  CONST_63  H18  C20  C15  C14     0.00   0.0  0
 57P  CONST_64  H15  C17  C16  C15   180.00   0.0  0
 57P  CONST_65  H17  C19  C20  C15   180.00   0.0  0
 57P  CONST_66  H16  C18  C17  C16   180.00   0.0  0
 57P  CONST_67  H13  O2   C23  C22   180.00   0.0  0
 57P  Var_01    C26  C24  C10  C11   -34.51  30.0  1
 57P  Var_02    C10  C24  C26  C25   110.49  30.0  1
 57P  Var_03    H11  C25  C26  C24  -107.36  30.0  1
 57P  Var_04    C13  N    C21  C22   -83.48  30.0  2
 57P  Var_05    N    C21  C22  C23  -179.41  30.0  1
 57P  Var_06    O1   C23  C22  C21     1.50  30.0  3

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
 57P  chir_01  C24  C26  C25  C10  both

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
 57P  plan-1  C2   0.020
 57P  plan-1  C4   0.020
 57P  plan-1  C5   0.020
 57P  plan-1  C6   0.020
 57P  plan-1  C1   0.020
 57P  plan-1  C7   0.020
 57P  plan-1  C3   0.020
 57P  plan-1  H1   0.020
 57P  plan-1  H2   0.020
 57P  plan-1  H3   0.020
 57P  plan-1  H5   0.020
 57P  plan-1  H19  0.020
 57P  plan-2  C14  0.020
 57P  plan-2  C15  0.020
 57P  plan-2  C16  0.020
 57P  plan-2  C17  0.020
 57P  plan-2  C18  0.020
 57P  plan-2  C19  0.020
 57P  plan-2  C20  0.020
 57P  plan-2  H14  0.020
 57P  plan-2  H15  0.020
 57P  plan-2  H16  0.020
 57P  plan-2  H17  0.020
 57P  plan-2  H18  0.020
 57P  plan-3  C8   0.020
 57P  plan-3  C4   0.020
 57P  plan-3  C11  0.020
 57P  plan-3  C24  0.020
 57P  plan-3  N    0.020
 57P  plan-3  C14  0.020
 57P  plan-3  C15  0.020
 57P  plan-3  C7   0.020
 57P  plan-3  C13  0.020
 57P  plan-3  C9   0.020
 57P  plan-3  C10  0.020
 57P  plan-3  C12  0.020
 57P  plan-3  H4   0.020
 57P  plan-3  H20  0.020
 57P  plan-3  H21  0.020
 57P  plan-3  C21  0.020
 57P  plan-4  C22  0.020
 57P  plan-4  O1   0.020
 57P  plan-4  C23  0.020
 57P  plan-4  O2   0.020
 57P  plan-4  H13  0.020

