# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 16:19:36 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(O[C@H]3CN[C@@H](C3)C(O)=O)cc(nc2c1Br)c4csc(NC(=O)C(C)C)n4
#
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
 12X  12X  (4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline  L-peptide  55  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_12X
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
 12X  C10   C   C      0   0.401  -0.2177   7.1094   0.4536
 12X  O11   O   O      0  -0.601  -1.3054   7.5466   0.8799
 12X  C12   C   CH1    0  -0.204   0.0076   5.5890   0.5255
 12X  C13   C   CH2    0  -0.465  -0.2639   4.9263  -0.8328
 12X  C14   C   CH1    0  -0.063  -0.5214   3.4812  -0.4577
 12X  C15   C   CH2    0  -0.293  -1.2010   3.5865   0.9193
 12X  N16   N   NH1    0  -0.612  -0.8933   4.9148   1.4516
 12X  O33   O   O2     0  -0.459   0.7604   2.8442  -0.3602
 12X  C34   C   CR6    0   0.497   0.8432   1.5284  -0.2244
 12X  C35   C   CR16   0  -0.456  -0.2251   0.6633  -0.1787
 12X  C36   C   CR6    0   0.182   0.0350  -0.7153  -0.0534
 12X  N37   N   N      0  -0.475   1.2362  -1.2350   0.0288
 12X  C38   C   CR66   0   0.302   2.2951  -0.4067  -0.0071
 12X  C39   C   CR66   0  -0.074   2.1632   0.9991  -0.1326
 12X  C40   C   CR16   0  -0.281   3.3137   1.8055  -0.1621
 12X  C41   C   CR16   0  -0.392   4.5623   1.2542  -0.0724
 12X  C42   C   CR6    0   0.453   4.7242  -0.1434   0.0524
 12X  C43   C   CR6    0  -0.356   3.5996  -0.9475   0.0827
 12X  BR44  BR  BR     0  -0.027   3.8085  -2.8052   0.2457
 12X  O45   O   O2     0  -0.450   5.9158  -0.7382   0.1444
 12X  C46   C   CH3    0  -0.441   7.0926   0.0518   0.0891
 12X  C47   C   CR5    0   0.327  -1.0885  -1.6603  -0.0127
 12X  C48   C   CR15   0  -0.548  -0.9638  -3.0133   0.0340
 12X  S49   S   S2     0   0.252  -2.5115  -3.7555   0.0592
 12X  C50   C   CR5    0   0.295  -3.2191  -2.1734   0.0094
 12X  N51   N   N      0  -0.455  -2.3761  -1.1958  -0.0268
 12X  N52   N   NH1    0  -0.700  -4.5738  -1.9611   0.0190
 12X  C53   C   C      0   0.589  -5.5126  -2.9518   0.0262
 12X  O54   O   O      0  -0.452  -5.1787  -4.1215   0.0406
 12X  C55   C   CH1    0  -0.402  -6.9449  -2.4716  -0.0225
 12X  C56   C   CH3    0  -0.651  -7.3022  -2.1014  -1.4667
 12X  C57   C   CH3    0  -0.648  -7.8986  -3.5177   0.5349
 12X  H9    H   HCH1   0   0.217   1.0497   5.4025   0.8106
 12X  H10   H   HCH2   0   0.242  -1.1813   5.3350  -1.2670
 12X  H11   H   HCH2   0   0.251   0.5344   5.0415  -1.5660
 12X  H12   H   HCH1   0   0.271  -1.1284   2.9541  -1.1985
 12X  H13   H   HCH2   0   0.238  -2.2787   3.4437   0.8142
 12X  H14   H   HCH2   0   0.229  -0.8456   2.7936   1.5843
 12X  H35   H   HCR6   0   0.288  -1.2491   1.0003  -0.2396
 12X  H36   H   HCR6   0   0.273   3.2216   2.8784  -0.2542
 12X  H37   H   HCR6   0   0.295   5.4240   1.9059  -0.0969
 12X  H38   H   HCH3   0   0.237   7.1507   0.7543   0.9232
 12X  H39   H   HCH3   0   0.267   7.9251  -0.6429   0.1578
 12X  H40   H   HCH3   0   0.237   7.1683   0.6017  -0.8510
 12X  H41   H   HCR5   0   0.303  -0.0565  -3.5952   0.0506
 12X  H42   H   HNH1   0   0.429  -4.8643  -0.9928   0.0223
 12X  H43   H   HCH1   0   0.271  -7.0155  -1.5665   0.5888
 12X  H44   H   HCH3   0   0.242  -6.6665  -1.3078  -1.8590
 12X  H45   H   HCH3   0   0.236  -7.2124  -2.9668  -2.1242
 12X  H46   H   HCH3   0   0.248  -8.3333  -1.7513  -1.5100
 12X  H47   H   HCH3   0   0.239  -7.6415  -3.7998   1.5558
 12X  H48   H   HCH3   0   0.238  -8.9123  -3.1173   0.5452
 12X  H49   H   HCH3   0   0.229  -7.9044  -4.4200  -0.0769
 12X  H2    H   HNH1   0   0.338  -1.7351   5.4754   1.4972
 12X  OXT   O   OC    -1  -0.613   0.7000   7.7661  -0.0727

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
 12X  O11  C10   deloc     1.247  0.020  1.247
 12X  N16  C15   single    1.464  0.020  1.464
 12X  N16  C12   single    1.457  0.020  1.457
 12X  C15  C14   single    1.539  0.020  1.539
 12X  C10  C12   single    1.539  0.020  1.539
 12X  C12  C13   single    1.536  0.020  1.536
 12X  C14  C13   single    1.515  0.020  1.515
 12X  C14  O33   single    1.435  0.020  1.435
 12X  O33  C34   single    1.325  0.020  1.325
 12X  C40  C39   aromatic  1.405  0.020  1.405
 12X  C40  C41   aromatic  1.368  0.020  1.368
 12X  C34  C35   aromatic  1.375  0.020  1.375
 12X  C34  C39   aromatic  1.425  0.020  1.425
 12X  C35  C36   aromatic  1.409  0.020  1.409
 12X  C39  C38   aromatic  1.418  0.020  1.418
 12X  C41  C42   aromatic  1.413  0.020  1.413
 12X  C36  N37   aromatic  1.311  0.020  1.311
 12X  C36  C47   single    1.469  0.020  1.469
 12X  N51  C47   aromatic  1.369  0.020  1.369
 12X  N51  C50   aromatic  1.291  0.020  1.291
 12X  C38  N37   aromatic  1.345  0.020  1.345
 12X  C38  C43   aromatic  1.415  0.020  1.415
 12X  C42  C43   aromatic  1.383  0.020  1.383
 12X  C42  O45   single    1.335  0.020  1.335
 12X  C56  C55   single    1.533  0.020  1.533
 12X  C46  O45   single    1.419  0.020  1.419
 12X  N52  C50   single    1.371  0.020  1.371
 12X  N52  C53   single    1.365  0.020  1.365
 12X  C55  C53   single    1.511  0.020  1.511
 12X  C55  C57   single    1.521  0.020  1.521
 12X  C47  C48   aromatic  1.359  0.020  1.359
 12X  C43  BR44  single    1.877  0.020  1.877
 12X  C50  S49   aromatic  1.734  0.020  1.734
 12X  C53  O54   double    1.217  0.020  1.217
 12X  C48  S49   aromatic  1.717  0.020  1.717
 12X  C12  H9    single    0.970  0.020  1.090
 12X  C13  H10   single    0.970  0.020  1.090
 12X  C13  H11   single    0.970  0.020  1.090
 12X  C14  H12   single    0.970  0.020  1.090
 12X  C15  H13   single    0.970  0.020  1.090
 12X  C15  H14   single    0.970  0.020  1.090
 12X  C35  H35   single    0.930  0.020  1.080
 12X  C40  H36   single    0.930  0.020  1.080
 12X  C41  H37   single    0.930  0.020  1.080
 12X  C46  H38   single    0.970  0.020  1.090
 12X  C46  H39   single    0.970  0.020  1.090
 12X  C46  H40   single    0.970  0.020  1.090
 12X  C48  H41   single    0.930  0.020  1.080
 12X  N52  H42   single    0.860  0.020  1.020
 12X  C55  H43   single    0.970  0.020  1.090
 12X  C56  H44   single    0.970  0.020  1.090
 12X  C56  H45   single    0.970  0.020  1.090
 12X  C56  H46   single    0.970  0.020  1.090
 12X  C57  H47   single    0.970  0.020  1.090
 12X  C57  H48   single    0.970  0.020  1.090
 12X  C57  H49   single    0.970  0.020  1.090
 12X  N16  H2    single    0.890  0.020  1.040
 12X  C10  OXT   deloc     1.245  0.020  1.245

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
 12X  OXT   C10  C12  115.66  3.000
 12X  OXT   C10  O11  127.03  3.000
 12X  C12   C10  O11  117.26  3.000
 12X  H9    C12  N16  110.10  3.000
 12X  H9    C12  C13  108.94  3.000
 12X  N16   C12  C13  104.67  3.000
 12X  H9    C12  C10  108.63  3.000
 12X  C13   C12  C10  111.05  3.000
 12X  N16   C12  C10  113.35  3.000
 12X  H11   C13  H10  107.92  3.000
 12X  H11   C13  C14  113.07  3.000
 12X  H10   C13  C14  108.18  3.000
 12X  H11   C13  C12  114.83  3.000
 12X  H10   C13  C12  109.76  3.000
 12X  C14   C13  C12  102.87  3.000
 12X  H12   C14  O33  109.15  3.000
 12X  H12   C14  C15  113.22  3.000
 12X  O33   C14  C15  111.35  3.000
 12X  H12   C14  C13  112.74  3.000
 12X  O33   C14  C13  106.76  3.000
 12X  C15   C14  C13  103.37  3.000
 12X  H14   C15  H13  106.51  3.000
 12X  H14   C15  N16  111.61  3.000
 12X  H13   C15  N16  111.16  3.000
 12X  H14   C15  C14  110.53  3.000
 12X  H13   C15  C14  109.92  3.000
 12X  N16   C15  C14  107.14  3.000
 12X  H2    N16  C15  110.13  3.000
 12X  H2    N16  C12  106.65  3.000
 12X  C15   N16  C12  108.58  3.000
 12X  C34   O33  C14  120.23  3.000
 12X  C39   C34  C35  118.93  3.000
 12X  C39   C34  O33  115.67  3.000
 12X  C35   C34  O33  125.40  3.000
 12X  H35   C35  C36  119.05  3.000
 12X  H35   C35  C34  122.58  3.000
 12X  C36   C35  C34  118.37  3.000
 12X  C47   C36  N37  116.36  3.000
 12X  C47   C36  C35  119.41  3.000
 12X  N37   C36  C35  124.23  3.000
 12X  C38   N37  C36  118.39  3.000
 12X  C43   C38  C39  118.06  3.000
 12X  C43   C38  N37  119.27  3.000
 12X  C39   C38  N37  122.68  3.000
 12X  C40   C39  C38  119.66  3.000
 12X  C38   C39  C34  117.40  3.000
 12X  C40   C39  C34  122.95  3.000
 12X  H36   C40  C41  118.91  3.000
 12X  H36   C40  C39  120.11  3.000
 12X  C41   C40  C39  120.98  3.000
 12X  H37   C41  C42  120.49  3.000
 12X  H37   C41  C40  118.91  3.000
 12X  C42   C41  C40  120.61  3.000
 12X  O45   C42  C43  117.74  3.000
 12X  O45   C42  C41  123.31  3.000
 12X  C43   C42  C41  118.95  3.000
 12X  BR44  C43  C42  119.14  3.000
 12X  BR44  C43  C38  119.11  3.000
 12X  C42   C43  C38  121.75  3.000
 12X  C46   O45  C42  119.32  3.000
 12X  H40   C46  H39  108.87  3.000
 12X  H40   C46  H38  109.27  3.000
 12X  H39   C46  H38  108.80  3.000
 12X  H40   C46  O45  111.81  3.000
 12X  H39   C46  O45  106.09  3.000
 12X  H38   C46  O45  111.87  3.000
 12X  N51   C47  C48  115.11  3.000
 12X  C48   C47  C36  124.83  3.000
 12X  N51   C47  C36  120.06  3.000
 12X  H41   C48  S49  121.68  3.000
 12X  H41   C48  C47  127.95  3.000
 12X  S49   C48  C47  110.37  3.000
 12X  C50   S49  C48   88.45  3.000
 12X  N52   C50  N51  121.86  3.000
 12X  N52   C50  S49  122.97  3.000
 12X  N51   C50  S49  115.16  3.000
 12X  C50   N51  C47  110.90  3.000
 12X  H42   N52  C53  119.84  3.000
 12X  H42   N52  C50  115.61  3.000
 12X  C53   N52  C50  124.56  3.000
 12X  C55   C53  O54  124.47  3.000
 12X  O54   C53  N52  120.61  3.000
 12X  C55   C53  N52  114.90  3.000
 12X  H43   C55  C57  108.88  3.000
 12X  H43   C55  C56  108.15  3.000
 12X  C57   C55  C56  111.41  3.000
 12X  H43   C55  C53  107.81  3.000
 12X  C57   C55  C53  111.33  3.000
 12X  C56   C55  C53  109.14  3.000
 12X  H46   C56  H45  107.99  3.000
 12X  H46   C56  H44  107.68  3.000
 12X  H45   C56  H44  108.23  3.000
 12X  H46   C56  C55  109.60  3.000
 12X  H45   C56  C55  110.92  3.000
 12X  H44   C56  C55  112.27  3.000
 12X  H49   C57  H48  107.72  3.000
 12X  H49   C57  H47  108.22  3.000
 12X  H48   C57  H47  107.79  3.000
 12X  H49   C57  C55  111.53  3.000
 12X  H48   C57  C55  109.51  3.000
 12X  H47   C57  C55  111.92  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
 12X  CONST_01  N37   C36  C35  C34    0.00   0.0  0
 12X  CONST_02  C47   C36  C35  C34  180.00   0.0  0
 12X  CONST_03  C41   C40  C39  C34  180.00   0.0  0
 12X  CONST_04  N37   C38  C39  C34    0.00   0.0  0
 12X  CONST_05  C43   C38  C39  C34  180.00   0.0  0
 12X  CONST_06  C40   C39  C34  C35  180.00   0.0  0
 12X  CONST_07  C38   C39  C34  C35    0.00   0.0  0
 12X  CONST_08  C38   N37  C36  C35    0.00   0.0  0
 12X  CONST_09  N51   C47  C36  C35    0.00   0.0  0
 12X  CONST_10  C48   C47  C36  C35  180.00   0.0  0
 12X  CONST_11  C39   C34  C35  C36    0.00   0.0  0
 12X  CONST_12  C39   C38  N37  C36    0.00   0.0  0
 12X  CONST_13  C43   C38  N37  C36  180.00   0.0  0
 12X  CONST_14  C50   N51  C47  C36  180.00   0.0  0
 12X  CONST_15  S49   C48  C47  C36  180.00   0.0  0
 12X  CONST_16  N51   C47  C36  N37  180.00   0.0  0
 12X  CONST_17  C48   C47  C36  N37    0.00   0.0  0
 12X  CONST_18  C40   C39  C38  N37  180.00   0.0  0
 12X  CONST_19  C42   C43  C38  N37  180.00   0.0  0
 12X  CONST_20  C41   C40  C39  C38    0.00   0.0  0
 12X  CONST_21  C47   C36  N37  C38  180.00   0.0  0
 12X  CONST_22  C41   C42  C43  C38    0.00   0.0  0
 12X  CONST_23  C42   C41  C40  C39    0.00   0.0  0
 12X  CONST_24  C42   C43  C38  C39    0.00   0.0  0
 12X  CONST_25  C43   C38  C39  C40    0.00   0.0  0
 12X  CONST_26  C43   C42  C41  C40    0.00   0.0  0
 12X  CONST_27  S49   C50  N51  C47    0.00   0.0  0
 12X  CONST_28  C50   S49  C48  C47    0.00   0.0  0
 12X  CONST_29  C50   N51  C47  C48    0.00   0.0  0
 12X  CONST_30  N51   C50  S49  C48    0.00   0.0  0
 12X  CONST_31  N51   C47  C48  S49    0.00   0.0  0
 12X  CONST_32  C36   C35  C34  O33  180.00   0.0  0
 12X  CONST_33  C40   C39  C34  O33    0.00   0.0  0
 12X  CONST_34  C38   C39  C34  O33  180.00   0.0  0
 12X  CONST_35  BR44  C43  C38  N37    0.00   0.0  0
 12X  CONST_36  O45   C42  C43  C38  180.00   0.0  0
 12X  CONST_37  BR44  C43  C38  C39  180.00   0.0  0
 12X  CONST_38  O45   C42  C41  C40  180.00   0.0  0
 12X  CONST_39  BR44  C43  C42  C41  180.00   0.0  0
 12X  CONST_40  N52   C50  N51  C47  180.00   0.0  0
 12X  CONST_41  N52   C50  S49  C48  180.00   0.0  0
 12X  CONST_42  H36   C40  C39  C34    0.00   0.0  0
 12X  CONST_43  H41   C48  C47  C36    0.00   0.0  0
 12X  CONST_44  H35   C35  C36  N37  180.00   0.0  0
 12X  CONST_45  H37   C41  C40  C39  180.00   0.0  0
 12X  CONST_46  C53   N52  C50  S49    0.00   0.0  0
 12X  CONST_47  C53   N52  C50  N51  180.00   0.0  0
 12X  CONST_48  H42   N52  C50  S49  180.00   0.0  0
 12X  CONST_49  C55   C53  N52  C50  180.00   0.0  0
 12X  CONST_50  O54   C53  N52  C50    0.00   0.0  0
 12X  Var_01    C14   C15  N16  C12   -3.89  30.0  1
 12X  Var_02    C35   C34  O33  C14    0.75  30.0  2
 12X  Var_03    H38   C46  O45  C42   62.87  30.0  3
 12X  Var_04    C56   C55  C53  N52   79.38  30.0  3
 12X  Var_05    H44   C56  C55  C53  -60.23  30.0  3
 12X  Var_06    H47   C57  C55  C53   56.91  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
 12X  chir_01  C12  N16  C10  C13  positiv
 12X  chir_02  C14  O33  C15  C13  negativ

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
 12X  plan-1  C36   0.020
 12X  plan-1  C47   0.020
 12X  plan-1  C48   0.020
 12X  plan-1  S49   0.020
 12X  plan-1  C50   0.020
 12X  plan-1  N51   0.020
 12X  plan-1  N52   0.020
 12X  plan-1  H41   0.020
 12X  plan-2  O33   0.020
 12X  plan-2  C34   0.020
 12X  plan-2  C35   0.020
 12X  plan-2  C36   0.020
 12X  plan-2  N37   0.020
 12X  plan-2  C38   0.020
 12X  plan-2  C39   0.020
 12X  plan-2  C40   0.020
 12X  plan-2  C41   0.020
 12X  plan-2  C42   0.020
 12X  plan-2  C43   0.020
 12X  plan-2  BR44  0.020
 12X  plan-2  O45   0.020
 12X  plan-2  C47   0.020
 12X  plan-2  H35   0.020
 12X  plan-2  H36   0.020
 12X  plan-2  H37   0.020
 12X  plan-3  C50   0.020
 12X  plan-3  N52   0.020
 12X  plan-3  C53   0.020
 12X  plan-3  O54   0.020
 12X  plan-3  C55   0.020
 12X  plan-3  H42   0.020
 12X  plan-4  C10   0.020
 12X  plan-4  O11   0.020
 12X  plan-4  C12   0.020
 12X  plan-4  OXT   0.020

