# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:30:23 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: (3S)-3-{[(2R)-6-{[(8-hydroxyquinolin-2-yl)carbonyl]amino}-2-thiophen-2-ylhexanoyl]amino}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O
#
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
 HQC  HQC  '(3S)-3-{[(2R)-6-{[(8-hydroxyquinolin-2-yl)carbonyl]amino}-2-thiophen-2-ylhexanoyl]amino}-4-oxobutanoic acid'  ligand  58  34  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HQC
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
 HQC  O33   O  O      0  -0.365    5.4981   0.9530  -2.8190
 HQC  C20   C  C1     0   0.183    6.2412   1.5916  -2.1209
 HQC  C17   C  CH1    0  -0.181    6.2677   1.5539  -0.6141
 HQC  C9    C  CH2    0  -0.620    7.6337   1.0727  -0.1400
 HQC  C11   C  C      0   0.429    7.8661   1.2819   1.3743
 HQC  O32   O  O      0  -0.598    7.3303   2.2792   1.8909
 HQC  O29   O  OC    -1  -0.610    8.6030   0.4484   1.9328
 HQC  N1    N  NH1    0  -0.630    5.2241   0.7277  -0.0756
 HQC  C19   C  C      0   0.605    3.9362   1.1026  -0.0674
 HQC  O30   O  O      0  -0.490    3.5705   2.2124  -0.4218
 HQC  C10   C  CH1    0  -0.478    2.9570   0.0613   0.4887
 HQC  C14   C  CR5    0  -0.160    3.3401  -1.3375   0.1169
 HQC  S35   S  S2     0   0.216    3.2458  -1.8825  -1.5181
 HQC  C7    C  CR15   0  -0.465    3.7997  -3.4501  -1.0975
 HQC  C15   C  CR15   0  -0.183    4.0479  -3.5508   0.2358
 HQC  C5    C  CR15   0  -0.227    3.7823  -2.3378   0.9308
 HQC  C12   C  CH2    0  -0.413    1.5103   0.3908   0.1131
 HQC  C13   C  CH2    0  -0.415    0.5114  -0.5386   0.7874
 HQC  C6    C  CH2    0  -0.477   -0.9296  -0.1855   0.4436
 HQC  C16   C  CH2    0  -0.234   -1.9113  -1.1216   1.1277
 HQC  N3    N  NH1    0  -0.654   -3.2755  -0.7568   0.8090
 HQC  C8    C  C      0   0.544   -4.3294  -1.4327   1.2653
 HQC  O31   O  O      0  -0.485   -4.2499  -2.4259   1.9769
 HQC  C18   C  CR6    0   0.117   -5.6693  -0.8915   0.8462
 HQC  N2    N  N      0  -0.504   -5.6957   0.1912   0.1133
 HQC  C24   C  CR16   0  -0.300   -6.8405  -1.5615   1.2570
 HQC  C23   C  CR16   0  -0.186   -8.0535  -1.0606   0.8766
 HQC  C22   C  CR66   0   0.108   -8.1173   0.1097   0.0901
 HQC  C4    C  CR16   0  -0.350   -9.3209   0.7039  -0.3425
 HQC  C21   C  CR66   0   0.136   -6.8818   0.6983  -0.2662
 HQC  C25   C  CR6    0   0.325   -6.8615   1.8807  -1.0595
 HQC  O28   O  OH1    0  -0.616   -5.6888   2.4279  -1.3954
 HQC  C26   C  CR16   0  -0.366   -8.0474   2.4401  -1.4647
 HQC  C27   C  CR16   0  -0.242   -9.2706   1.8443  -1.1000
 HQC  H20   H  H      0   0.196    6.9952   2.2745  -2.5551
 HQC  H17   H  HCH1   0   0.274    6.1428   2.5857  -0.2698
 HQC  H91   H  HCH2   0   0.261    8.4086   1.6344  -0.6733
 HQC  H92   H  HCH2   0   0.237    7.7795   0.0236  -0.4136
 HQC  HN1   H  HNH1   0   0.402    5.4516  -0.2260   0.1609
 HQC  H10   H  HCH1   0   0.302    3.0458   0.1246   1.5810
 HQC  H7    H  HCR5   0   0.294    3.9145  -4.2080  -1.8567
 HQC  H15   H  HCR5   0   0.266    4.4055  -4.4536   0.7095
 HQC  H5    H  HCR5   0   0.267    3.9128  -2.2095   1.9969
 HQC  H121  H  HCH2   0   0.243    1.2984   1.4215   0.4017
 HQC  H122  H  HCH2   0   0.227    1.3886   0.3422  -0.9739
 HQC  H131  H  HCH2   0   0.230    0.7083  -1.5746   0.4969
 HQC  H132  H  HCH2   0   0.222    0.6508  -0.4935   1.8728
 HQC  H61   H  HCH2   0   0.233   -1.1380   0.8462   0.7430
 HQC  H62   H  HCH2   0   0.233   -1.0702  -0.2351  -0.6407
 HQC  H161  H  HCH2   0   0.235   -1.7226  -2.1519   0.8137
 HQC  H162  H  HCH2   0   0.234   -1.7631  -1.0885   2.2113
 HQC  HN3   H  HNH1   0   0.402   -3.4487   0.0552   0.2364
 HQC  H24   H  HCR6   0   0.276   -6.7706  -2.4539   1.8614
 HQC  H23   H  HCR6   0   0.277   -8.9706  -1.5538   1.1739
 HQC  H4    H  HCR6   0   0.261  -10.2678   0.2549  -0.0733
 HQC  H28   H  HOH1   0   0.472   -4.9812   1.8831  -1.0178
 HQC  H26   H  HCR6   0   0.273   -8.0419   3.3399  -2.0665
 HQC  H27   H  HCR6   0   0.268  -10.1898   2.3091  -1.4315

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
 HQC  O33  C20   double    1.203  0.020  1.203
 HQC  C20  C17   single    1.508  0.020  1.508
 HQC  C20  H20   single    0.930  0.020  1.080
 HQC  C17  C9    single    1.524  0.020  1.524
 HQC  C17  N1    single    1.436  0.020  1.436
 HQC  C17  H17   single    0.970  0.020  1.090
 HQC  C9   C11   single    1.546  0.020  1.546
 HQC  C9   H91   single    0.970  0.020  1.090
 HQC  C9   H92   single    0.970  0.020  1.090
 HQC  C11  O32   deloc     1.244  0.020  1.244
 HQC  C11  O29   deloc     1.245  0.020  1.245
 HQC  N1   C19   single    1.341  0.020  1.341
 HQC  N1   HN1   single    0.860  0.020  1.020
 HQC  C19  O30   double    1.221  0.020  1.221
 HQC  C19  C10   single    1.534  0.020  1.534
 HQC  C10  C14   single    1.497  0.020  1.497
 HQC  C10  C12   single    1.531  0.020  1.531
 HQC  C10  H10   single    0.970  0.020  1.090
 HQC  C14  S35   aromatic  1.726  0.020  1.726
 HQC  C14  C5    aromatic  1.363  0.020  1.363
 HQC  S35  C7    aromatic  1.715  0.020  1.715
 HQC  C7   C15   aromatic  1.360  0.020  1.360
 HQC  C7   H7    single    0.930  0.020  1.080
 HQC  C15  C5    aromatic  1.423  0.020  1.423
 HQC  C15  H15   single    0.930  0.020  1.080
 HQC  C5   H5    single    0.930  0.020  1.080
 HQC  C12  C13   single    1.522  0.020  1.522
 HQC  C12  H121  single    0.970  0.020  1.090
 HQC  C12  H122  single    0.970  0.020  1.090
 HQC  C13  C6    single    1.523  0.020  1.523
 HQC  C13  H131  single    0.970  0.020  1.090
 HQC  C13  H132  single    0.970  0.020  1.090
 HQC  C6   C16   single    1.519  0.020  1.519
 HQC  C6   H61   single    0.970  0.020  1.090
 HQC  C6   H62   single    0.970  0.020  1.090
 HQC  C16  N3    single    1.448  0.020  1.448
 HQC  C16  H161  single    0.970  0.020  1.090
 HQC  C16  H162  single    0.970  0.020  1.090
 HQC  N3   C8    single    1.333  0.020  1.333
 HQC  N3   HN3   single    0.860  0.020  1.020
 HQC  C8   O31   double    1.224  0.020  1.224
 HQC  C8   C18   single    1.505  0.020  1.505
 HQC  C18  N2    aromatic  1.308  0.020  1.308
 HQC  C18  C24   aromatic  1.410  0.020  1.410
 HQC  N2   C21   aromatic  1.345  0.020  1.345
 HQC  C24  C23   aromatic  1.366  0.020  1.366
 HQC  C24  H24   single    0.930  0.020  1.080
 HQC  C23  C22   aromatic  1.411  0.020  1.411
 HQC  C23  H23   single    0.930  0.020  1.080
 HQC  C22  C4    aromatic  1.410  0.020  1.410
 HQC  C22  C21   aromatic  1.414  0.020  1.414
 HQC  C4   C27   aromatic  1.370  0.020  1.370
 HQC  C4   H4    single    0.930  0.020  1.080
 HQC  C21  C25   aromatic  1.424  0.020  1.424
 HQC  C25  O28   single    1.337  0.020  1.337
 HQC  C25  C26   aromatic  1.372  0.020  1.372
 HQC  O28  H28   single    0.850  0.020  0.980
 HQC  C26  C27   aromatic  1.409  0.020  1.409
 HQC  C26  H26   single    0.930  0.020  1.080
 HQC  C27  H27   single    0.930  0.020  1.080

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
 HQC  H20   C20  C17   113.32  3.000
 HQC  H20   C20  O33   121.40  3.000
 HQC  C17   C20  O33   125.28  3.000
 HQC  H17   C17  N1    109.96  3.000
 HQC  H17   C17  C9    107.58  3.000
 HQC  N1    C17  C9    110.68  3.000
 HQC  H17   C17  C20   106.78  3.000
 HQC  N1    C17  C20   112.11  3.000
 HQC  C9    C17  C20   109.55  3.000
 HQC  H92   C9   H91   106.00  3.000
 HQC  H92   C9   C11   110.77  3.000
 HQC  H91   C9   C11   107.52  3.000
 HQC  H92   C9   C17   110.15  3.000
 HQC  H91   C9   C17   108.70  3.000
 HQC  C11   C9   C17   113.37  3.000
 HQC  O29   C11  O32   127.25  3.000
 HQC  O29   C11  C9    115.96  3.000
 HQC  O32   C11  C9    116.76  3.000
 HQC  HN1   N1   C19   118.65  3.000
 HQC  HN1   N1   C17   117.91  3.000
 HQC  C19   N1   C17   122.64  3.000
 HQC  C10   C19  O30   122.07  3.000
 HQC  C10   C19  N1    115.18  3.000
 HQC  O30   C19  N1    122.67  3.000
 HQC  H10   C10  C12   107.95  3.000
 HQC  H10   C10  C14   106.28  3.000
 HQC  C12   C10  C14   112.46  3.000
 HQC  H10   C10  C19   105.66  3.000
 HQC  C12   C10  C19   111.61  3.000
 HQC  C14   C10  C19   112.39  3.000
 HQC  C5    C14  S35   110.58  3.000
 HQC  C5    C14  C10   128.33  3.000
 HQC  S35   C14  C10   121.08  3.000
 HQC  C7    S35  C14    92.22  3.000
 HQC  H7    C7   C15   128.20  3.000
 HQC  H7    C7   S35   120.26  3.000
 HQC  C15   C7   S35   111.54  3.000
 HQC  H15   C15  C5    124.05  3.000
 HQC  H15   C15  C7    123.52  3.000
 HQC  C5    C15  C7    112.43  3.000
 HQC  H5    C5   C15   124.05  3.000
 HQC  H5    C5   C14   122.72  3.000
 HQC  C15   C5   C14   113.23  3.000
 HQC  H122  C12  H121  106.44  3.000
 HQC  H122  C12  C13   109.86  3.000
 HQC  H121  C12  C13   109.40  3.000
 HQC  H122  C12  C10   109.82  3.000
 HQC  H121  C12  C10   108.79  3.000
 HQC  C13   C12  C10   112.34  3.000
 HQC  H132  C13  H131  106.22  3.000
 HQC  H132  C13  C6    109.55  3.000
 HQC  H131  C13  C6    109.26  3.000
 HQC  H132  C13  C12   109.29  3.000
 HQC  H131  C13  C12   110.04  3.000
 HQC  C6    C13  C12   112.30  3.000
 HQC  H62   C6   H61   106.81  3.000
 HQC  H62   C6   C16   109.59  3.000
 HQC  H61   C6   C16   109.55  3.000
 HQC  H62   C6   C13   109.55  3.000
 HQC  H61   C6   C13   109.69  3.000
 HQC  C16   C6   C13   111.53  3.000
 HQC  H162  C16  H161  106.83  3.000
 HQC  H162  C16  N3    109.76  3.000
 HQC  H161  C16  N3    109.68  3.000
 HQC  H162  C16  C6    109.87  3.000
 HQC  H161  C16  C6    109.86  3.000
 HQC  N3    C16  C6    110.77  3.000
 HQC  HN3   N3   C8    117.83  3.000
 HQC  HN3   N3   C16   119.32  3.000
 HQC  C8    N3   C16   122.83  3.000
 HQC  C18   C8   O31   120.76  3.000
 HQC  C18   C8   N3    115.24  3.000
 HQC  O31   C8   N3    123.99  3.000
 HQC  C24   C18  N2    122.67  3.000
 HQC  C24   C18  C8    119.17  3.000
 HQC  N2    C18  C8    118.16  3.000
 HQC  C21   N2   C18   119.22  3.000
 HQC  H24   C24  C23   121.07  3.000
 HQC  H24   C24  C18   120.12  3.000
 HQC  C23   C24  C18   118.81  3.000
 HQC  H23   C23  C22   119.50  3.000
 HQC  H23   C23  C24   120.56  3.000
 HQC  C22   C23  C24   119.94  3.000
 HQC  C21   C22  C4    119.54  3.000
 HQC  C21   C22  C23   116.49  3.000
 HQC  C4    C22  C23   123.97  3.000
 HQC  H4    C4   C27   121.00  3.000
 HQC  H4    C4   C22   119.72  3.000
 HQC  C27   C4   C22   119.27  3.000
 HQC  C25   C21  C22   119.89  3.000
 HQC  C25   C21  N2    117.24  3.000
 HQC  C22   C21  N2    122.86  3.000
 HQC  C26   C25  O28   121.13  3.000
 HQC  C26   C25  C21   119.38  3.000
 HQC  O28   C25  C21   119.49  3.000
 HQC  H28   O28  C25   108.20  3.000
 HQC  H26   C26  C27   120.00  3.000
 HQC  H26   C26  C25   119.90  3.000
 HQC  C27   C26  C25   120.10  3.000
 HQC  H27   C27  C26   118.47  3.000
 HQC  H27   C27  C4    119.72  3.000
 HQC  C26   C27  C4    121.81  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
 HQC  CONST_01  C15  C7   S35  C14     0.00   0.0  0
 HQC  CONST_02  C7   C15  C5   C14     0.00   0.0  0
 HQC  CONST_03  C15  C5   C14  S35     0.00   0.0  0
 HQC  CONST_04  C5   C15  C7   S35     0.00   0.0  0
 HQC  CONST_05  C5   C14  S35  C7      0.00   0.0  0
 HQC  CONST_06  C22  C21  N2   C18     0.00   0.0  0
 HQC  CONST_07  C25  C21  N2   C18   180.00   0.0  0
 HQC  CONST_08  C22  C23  C24  C18     0.00   0.0  0
 HQC  CONST_09  C23  C24  C18  N2      0.00   0.0  0
 HQC  CONST_10  C23  C22  C21  N2      0.00   0.0  0
 HQC  CONST_11  C4   C22  C21  N2    180.00   0.0  0
 HQC  CONST_12  C26  C25  C21  N2    180.00   0.0  0
 HQC  CONST_13  C21  N2   C18  C24     0.00   0.0  0
 HQC  CONST_14  C4   C22  C23  C24   180.00   0.0  0
 HQC  CONST_15  C21  C22  C23  C24     0.00   0.0  0
 HQC  CONST_16  C27  C4   C22  C23   180.00   0.0  0
 HQC  CONST_17  C25  C21  C22  C23   180.00   0.0  0
 HQC  CONST_18  C26  C27  C4   C22     0.00   0.0  0
 HQC  CONST_19  C26  C25  C21  C22     0.00   0.0  0
 HQC  CONST_20  C25  C21  C22  C4      0.00   0.0  0
 HQC  CONST_21  C25  C26  C27  C4      0.00   0.0  0
 HQC  CONST_22  C27  C4   C22  C21     0.00   0.0  0
 HQC  CONST_23  C27  C26  C25  C21     0.00   0.0  0
 HQC  CONST_24  C7   S35  C14  C10   180.00   0.0  0
 HQC  CONST_25  C15  C5   C14  C10   180.00   0.0  0
 HQC  CONST_26  C21  N2   C18  C8    180.00   0.0  0
 HQC  CONST_27  C23  C24  C18  C8    180.00   0.0  0
 HQC  CONST_28  O28  C25  C21  N2      0.00   0.0  0
 HQC  CONST_29  O28  C25  C21  C22   180.00   0.0  0
 HQC  CONST_30  C27  C26  C25  O28   180.00   0.0  0
 HQC  CONST_31  H7   C7   S35  C14   180.00   0.0  0
 HQC  CONST_32  H15  C15  C5   C14   180.00   0.0  0
 HQC  CONST_33  H5   C5   C14  S35   180.00   0.0  0
 HQC  CONST_34  H23  C23  C24  C18   180.00   0.0  0
 HQC  CONST_35  H24  C24  C18  N2    180.00   0.0  0
 HQC  CONST_36  H4   C4   C22  C23     0.00   0.0  0
 HQC  CONST_37  H27  C27  C4   C22   180.00   0.0  0
 HQC  CONST_38  H26  C26  C27  C4    180.00   0.0  0
 HQC  CONST_39  C18  C8   N3   C16   180.00   0.0  0
 HQC  CONST_40  HN3  N3   C8   C18     0.00   0.0  0
 HQC  CONST_41  O30  C19  N1   C17     0.00   0.0  0
 HQC  CONST_42  C10  C19  N1   C17   180.00   0.0  0
 HQC  CONST_43  O31  C8   N3   C16     0.00   0.0  0
 HQC  CONST_44  HN1  N1   C19  O30   180.00   0.0  0
 HQC  Var_01    N2   C18  C8   N3     -1.63  30.0  2
 HQC  Var_02    O32  C11  C9   C17   -32.86  30.0  3
 HQC  Var_03    C6   C13  C12  C10   178.41  30.0  3
 HQC  Var_04    C16  C6   C13  C12  -179.87  30.0  3
 HQC  Var_05    N3   C16  C6   C13   178.98  30.0  3
 HQC  Var_06    C8   N3   C16  C6    178.89  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
 HQC  chir_01  C17  C20  C9   N1   positiv
 HQC  chir_02  C10  C19  C14  C12  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
 HQC  plan-1  C10  0.020
 HQC  plan-1  C14  0.020
 HQC  plan-1  S35  0.020
 HQC  plan-1  C7   0.020
 HQC  plan-1  C15  0.020
 HQC  plan-1  C5   0.020
 HQC  plan-1  H7   0.020
 HQC  plan-1  H15  0.020
 HQC  plan-1  H5   0.020
 HQC  plan-2  C8   0.020
 HQC  plan-2  C18  0.020
 HQC  plan-2  N2   0.020
 HQC  plan-2  C24  0.020
 HQC  plan-2  C23  0.020
 HQC  plan-2  C22  0.020
 HQC  plan-2  C4   0.020
 HQC  plan-2  C21  0.020
 HQC  plan-2  C25  0.020
 HQC  plan-2  O28  0.020
 HQC  plan-2  C26  0.020
 HQC  plan-2  C27  0.020
 HQC  plan-2  H24  0.020
 HQC  plan-2  H23  0.020
 HQC  plan-2  H4   0.020
 HQC  plan-2  H26  0.020
 HQC  plan-2  H27  0.020
 HQC  plan-3  C17  0.020
 HQC  plan-3  N1   0.020
 HQC  plan-3  C19  0.020
 HQC  plan-3  O30  0.020
 HQC  plan-3  C10  0.020
 HQC  plan-3  HN1  0.020
 HQC  plan-4  C16  0.020
 HQC  plan-4  N3   0.020
 HQC  plan-4  C8   0.020
 HQC  plan-4  O31  0.020
 HQC  plan-4  C18  0.020
 HQC  plan-4  HN3  0.020
 HQC  plan-5  C9   0.020
 HQC  plan-5  C11  0.020
 HQC  plan-5  O32  0.020
 HQC  plan-5  O29  0.020
 HQC  plan-6  O33  0.020
 HQC  plan-6  C20  0.020
 HQC  plan-6  C17  0.020
 HQC  plan-6  H20  0.020

