# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:07:22 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
#
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
 VX7  VX7  N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide  ligand  57  29  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VX7
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
 VX7  O24  O  O     0  -0.485  -2.3890   0.9215  -1.1703
 VX7  C23  C  CR6   0   0.455  -3.0103   0.1202  -0.4609
 VX7  C22  C  CR66  0  -0.086  -4.4775   0.0966  -0.4788
 VX7  C21  C  CR16  0  -0.291  -5.1960   0.9786  -1.2978
 VX7  C20  C  CR16  0  -0.249  -6.5716   0.9576  -1.3164
 VX7  C19  C  CR16  0  -0.250  -7.2677   0.0487  -0.5107
 VX7  C18  C  CR16  0  -0.307  -6.5894  -0.8281   0.3041
 VX7  C17  C  CR66  0   0.384  -5.1911  -0.8040   0.3197
 VX7  N16  N  NR16  0  -0.693  -4.4910  -1.6692   1.1232
 VX7  C15  C  CR16  0   0.052  -3.1631  -1.6787   1.1682
 VX7  C14  C  CR6   0  -0.371  -2.3805  -0.8345   0.4224
 VX7  C12  C  C     0   0.551  -0.9100  -0.9833   0.5984
 VX7  O13  O  O     0  -0.485  -0.4465  -1.7965   1.3880
 VX7  N11  N  NH1   0  -0.800  -0.1498  -0.1634  -0.1569
 VX7  C10  C  CR6   0   0.249   1.2612  -0.1562  -0.1348
 VX7  C09  C  CR16  0  -0.407   1.9074  -1.3477  -0.4441
 VX7  C08  C  CR6   0   0.305   3.2894  -1.4501  -0.4766
 VX7  O25  O  OH1   0  -0.635   3.8752  -2.6298  -0.7792
 VX7  C07  C  CR6   0   0.122   4.0831  -0.3258  -0.2092
 VX7  C26  C  CT    0  -0.144   5.6128  -0.3636  -0.2498
 VX7  C28  C  CH3   0  -0.674   6.2249   1.0009   0.0839
 VX7  C29  C  CH3   0  -0.642   6.1561  -1.3643   0.7819
 VX7  C27  C  CH3   0  -0.639   6.0976  -0.7391  -1.6586
 VX7  C06  C  CR16  0  -0.438   3.3954   0.8468   0.0876
 VX7  C05  C  CR6   0   0.187   2.0068   0.9941   0.1507
 VX7  C02  C  CT    0  -0.164   1.3940   2.3633   0.4776
 VX7  C03  C  CH3   0  -0.674   2.4560   3.3552   0.9732
 VX7  C04  C  CH3   0  -0.640   0.7743   2.9724  -0.7894
 VX7  C01  C  CH3   0  -0.638   0.3365   2.2723   1.5891
 VX7  H1   H  HCR6  0   0.269  -4.6537   1.6801  -1.9170
 VX7  H2   H  HCR6  0   0.268  -7.1177   1.6422  -1.9510
 VX7  H3   H  HCR6  0   0.275  -8.3494   0.0328  -0.5258
 VX7  H4   H  HCR6  0   0.286  -7.1253  -1.5323   0.9278
 VX7  H5   H  HCR6  0   0.324  -2.7239  -2.4052   1.8369
 VX7  H7   H  HNH1  0   0.435  -0.6588   0.4947  -0.7415
 VX7  H8   H  HCR6  0   0.264   1.3097  -2.2198  -0.6847
 VX7  H9   H  HOH1  0   0.472   3.2030  -3.2970  -0.9569
 VX7  H10  H  HCH3  0   0.229   5.9534   1.3492   1.0824
 VX7  H11  H  HCH3  0   0.239   7.3126   0.9206   0.0556
 VX7  H12  H  HCH3  0   0.230   5.9412   1.7715  -0.6356
 VX7  H13  H  HCH3  0   0.223   5.8334  -1.0965   1.7899
 VX7  H14  H  HCH3  0   0.239   5.8391  -2.3859   0.5847
 VX7  H15  H  HCH3  0   0.221   7.2484  -1.3498   0.7695
 VX7  H16  H  HCH3  0   0.220   7.1891  -0.7141  -1.6955
 VX7  H17  H  HCH3  0   0.238   5.7825  -1.7351  -1.9603
 VX7  H18  H  HCH3  0   0.221   5.7265  -0.0265  -2.3980
 VX7  H19  H  HCR6  0   0.253   3.9915   1.7199   0.2898
 VX7  H20  H  HCH3  0   0.230   3.2069   3.5850   0.2161
 VX7  H21  H  HCH3  0   0.240   1.9704   4.2979   1.2301
 VX7  H22  H  HCH3  0   0.233   2.9696   2.9947   1.8668
 VX7  H23  H  HCH3  0   0.223  -0.0784   2.4070  -1.1616
 VX7  H24  H  HCH3  0   0.228   0.4163   3.9843  -0.5865
 VX7  H25  H  HCH3  0   0.230   1.5107   3.0341  -1.5922
 VX7  H26  H  HCH3  0   0.227   0.7287   1.7581   2.4683
 VX7  H27  H  HCH3  0   0.226   0.0416   3.2774   1.8965
 VX7  H28  H  HCH3  0   0.226  -0.5694   1.7603   1.2771
 VX7  H29  H  HNR6  0   0.438  -5.0013  -2.3256   1.6961

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
 VX7  C27  C26  single    1.536  0.020  1.536
 VX7  O25  C08  single    1.351  0.020  1.351
 VX7  C26  C28  single    1.532  0.020  1.532
 VX7  C26  C07  single    1.531  0.020  1.531
 VX7  C26  C29  single    1.536  0.020  1.536
 VX7  O13  C12  double    1.225  0.020  1.225
 VX7  C08  C07  aromatic  1.402  0.020  1.402
 VX7  C08  C09  aromatic  1.386  0.020  1.386
 VX7  C07  C06  aromatic  1.391  0.020  1.391
 VX7  C09  C10  aromatic  1.390  0.020  1.390
 VX7  C15  N16  single    1.329  0.020  1.329
 VX7  C15  C14  double    1.372  0.020  1.372
 VX7  C12  C14  single    1.488  0.020  1.488
 VX7  C12  N11  single    1.349  0.020  1.349
 VX7  C06  C05  aromatic  1.398  0.020  1.398
 VX7  N16  C17  single    1.373  0.020  1.373
 VX7  C10  N11  single    1.411  0.020  1.411
 VX7  C10  C05  aromatic  1.400  0.020  1.400
 VX7  C14  C23  single    1.445  0.020  1.445
 VX7  C05  C02  single    1.535  0.020  1.535
 VX7  C04  C02  single    1.536  0.020  1.536
 VX7  C17  C18  aromatic  1.399  0.020  1.399
 VX7  C17  C22  aromatic  1.399  0.020  1.399
 VX7  C02  C03  single    1.535  0.020  1.535
 VX7  C02  C01  single    1.537  0.020  1.537
 VX7  C23  C22  single    1.467  0.020  1.467
 VX7  C23  O24  double    1.238  0.020  1.238
 VX7  C18  C19  aromatic  1.376  0.020  1.376
 VX7  C22  C21  aromatic  1.402  0.020  1.402
 VX7  C19  C20  aromatic  1.400  0.020  1.400
 VX7  C21  C20  aromatic  1.376  0.020  1.376
 VX7  C21  H1   single    0.930  0.020  1.080
 VX7  C20  H2   single    0.930  0.020  1.080
 VX7  C19  H3   single    0.930  0.020  1.080
 VX7  C18  H4   single    0.930  0.020  1.080
 VX7  C15  H5   single    0.930  0.020  1.080
 VX7  N11  H7   single    0.860  0.020  1.020
 VX7  C09  H8   single    0.930  0.020  1.080
 VX7  O25  H9   single    0.850  0.020  0.980
 VX7  C28  H10  single    0.970  0.020  1.090
 VX7  C28  H11  single    0.970  0.020  1.090
 VX7  C28  H12  single    0.970  0.020  1.090
 VX7  C29  H13  single    0.970  0.020  1.090
 VX7  C29  H14  single    0.970  0.020  1.090
 VX7  C29  H15  single    0.970  0.020  1.090
 VX7  C27  H16  single    0.970  0.020  1.090
 VX7  C27  H17  single    0.970  0.020  1.090
 VX7  C27  H18  single    0.970  0.020  1.090
 VX7  C06  H19  single    0.930  0.020  1.080
 VX7  C03  H20  single    0.970  0.020  1.090
 VX7  C03  H21  single    0.970  0.020  1.090
 VX7  C03  H22  single    0.970  0.020  1.090
 VX7  C04  H23  single    0.970  0.020  1.090
 VX7  C04  H24  single    0.970  0.020  1.090
 VX7  C04  H25  single    0.970  0.020  1.090
 VX7  C01  H26  single    0.970  0.020  1.090
 VX7  C01  H27  single    0.970  0.020  1.090
 VX7  C01  H28  single    0.970  0.020  1.090
 VX7  N16  H29  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
 VX7  C14  C23  C22  115.63  3.000
 VX7  C22  C23  O24  120.36  3.000
 VX7  C14  C23  O24  124.01  3.000
 VX7  C17  C22  C21  118.49  3.000
 VX7  C21  C22  C23  120.63  3.000
 VX7  C17  C22  C23  120.88  3.000
 VX7  H1   C21  C20  120.23  3.000
 VX7  H1   C21  C22  119.05  3.000
 VX7  C20  C21  C22  120.72  3.000
 VX7  H2   C20  C19  119.84  3.000
 VX7  H2   C20  C21  120.20  3.000
 VX7  C19  C20  C21  119.95  3.000
 VX7  H3   C19  C18  119.46  3.000
 VX7  H3   C19  C20  119.91  3.000
 VX7  C18  C19  C20  120.63  3.000
 VX7  H4   C18  C17  119.97  3.000
 VX7  H4   C18  C19  120.78  3.000
 VX7  C17  C18  C19  119.25  3.000
 VX7  N16  C17  C18  120.37  3.000
 VX7  C18  C17  C22  120.97  3.000
 VX7  N16  C17  C22  118.66  3.000
 VX7  H29  N16  C15  118.77  3.000
 VX7  H29  N16  C17  118.95  3.000
 VX7  C15  N16  C17  122.28  3.000
 VX7  H5   C15  C14  121.22  3.000
 VX7  H5   C15  N16  115.60  3.000
 VX7  C14  C15  N16  123.19  3.000
 VX7  C12  C14  C15  115.97  3.000
 VX7  C12  C14  C23  124.67  3.000
 VX7  C15  C14  C23  119.36  3.000
 VX7  N11  C12  O13  123.45  3.000
 VX7  N11  C12  C14  115.45  3.000
 VX7  O13  C12  C14  121.10  3.000
 VX7  H7   N11  C10  120.41  3.000
 VX7  H7   N11  C12  115.66  3.000
 VX7  C10  N11  C12  123.90  3.000
 VX7  C05  C10  C09  120.13  3.000
 VX7  C05  C10  N11  122.67  3.000
 VX7  C09  C10  N11  117.18  3.000
 VX7  H8   C09  C08  119.00  3.000
 VX7  H8   C09  C10  118.85  3.000
 VX7  C08  C09  C10  122.14  3.000
 VX7  C07  C08  O25  119.82  3.000
 VX7  C07  C08  C09  120.05  3.000
 VX7  O25  C08  C09  120.13  3.000
 VX7  H9   O25  C08  110.07  3.000
 VX7  C06  C07  C26  121.36  3.000
 VX7  C06  C07  C08  115.89  3.000
 VX7  C26  C07  C08  122.75  3.000
 VX7  C27  C26  C29  110.18  3.000
 VX7  C29  C26  C28  107.01  3.000
 VX7  C27  C26  C28  106.94  3.000
 VX7  C29  C26  C07  110.59  3.000
 VX7  C28  C26  C07  111.81  3.000
 VX7  C27  C26  C07  110.22  3.000
 VX7  H12  C28  H11  107.09  3.000
 VX7  H12  C28  H10  108.23  3.000
 VX7  H11  C28  H10  107.16  3.000
 VX7  H12  C28  C26  112.41  3.000
 VX7  H11  C28  C26  109.09  3.000
 VX7  H10  C28  C26  112.58  3.000
 VX7  H15  C29  H14  107.56  3.000
 VX7  H15  C29  H13  107.62  3.000
 VX7  H14  C29  H13  108.16  3.000
 VX7  H15  C29  C26  109.71  3.000
 VX7  H14  C29  C26  112.77  3.000
 VX7  H13  C29  C26  110.84  3.000
 VX7  H18  C27  H17  108.15  3.000
 VX7  H18  C27  H16  107.56  3.000
 VX7  H17  C27  H16  107.52  3.000
 VX7  H18  C27  C26  110.74  3.000
 VX7  H17  C27  C26  112.76  3.000
 VX7  H16  C27  C26  109.91  3.000
 VX7  H19  C06  C05  117.15  3.000
 VX7  H19  C06  C07  116.74  3.000
 VX7  C05  C06  C07  126.12  3.000
 VX7  C02  C05  C06  120.01  3.000
 VX7  C02  C05  C10  124.30  3.000
 VX7  C06  C05  C10  115.67  3.000
 VX7  C01  C02  C04  110.02  3.000
 VX7  C01  C02  C03  106.30  3.000
 VX7  C04  C02  C03  106.81  3.000
 VX7  C01  C02  C05  112.07  3.000
 VX7  C03  C02  C05  111.64  3.000
 VX7  C04  C02  C05  109.81  3.000
 VX7  H22  C03  H21  107.58  3.000
 VX7  H22  C03  H20  108.29  3.000
 VX7  H21  C03  H20  106.72  3.000
 VX7  H22  C03  C02  112.10  3.000
 VX7  H21  C03  C02  109.05  3.000
 VX7  H20  C03  C02  112.84  3.000
 VX7  H25  C04  H24  107.78  3.000
 VX7  H25  C04  H23  107.85  3.000
 VX7  H24  C04  H23  106.73  3.000
 VX7  H25  C04  C02  110.92  3.000
 VX7  H24  C04  C02  110.26  3.000
 VX7  H23  C04  C02  113.08  3.000
 VX7  H28  C01  H27  106.83  3.000
 VX7  H28  C01  H26  108.00  3.000
 VX7  H27  C01  H26  107.70  3.000
 VX7  H28  C01  C02  113.20  3.000
 VX7  H27  C01  C02  109.57  3.000
 VX7  H26  C01  C02  111.30  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
 VX7  CONST_01  C19  C18  C17  C22    0.00   0.0  0
 VX7  CONST_02  C19  C20  C21  C22    0.00   0.0  0
 VX7  CONST_03  C18  C17  C22  C21    0.00   0.0  0
 VX7  CONST_04  C18  C19  C20  C21    0.00   0.0  0
 VX7  CONST_05  C17  C18  C19  C20    0.00   0.0  0
 VX7  CONST_06  C17  C22  C21  C20    0.00   0.0  0
 VX7  CONST_07  C07  C08  C09  C10    0.00   0.0  0
 VX7  CONST_08  C07  C06  C05  C10    0.00   0.0  0
 VX7  CONST_09  C06  C07  C08  C09    0.00   0.0  0
 VX7  CONST_10  C06  C05  C10  C09    0.00   0.0  0
 VX7  CONST_11  C05  C06  C07  C08    0.00   0.0  0
 VX7  CONST_12  C05  C10  C09  C08    0.00   0.0  0
 VX7  CONST_13  C08  C09  C10  N11  180.00   0.0  0
 VX7  CONST_14  C06  C05  C10  N11  180.00   0.0  0
 VX7  CONST_15  O25  C08  C09  C10  180.00   0.0  0
 VX7  CONST_16  C26  C07  C08  C09  180.00   0.0  0
 VX7  CONST_17  C02  C05  C10  C09  180.00   0.0  0
 VX7  CONST_18  C06  C07  C08  O25  180.00   0.0  0
 VX7  CONST_19  C02  C05  C06  C07  180.00   0.0  0
 VX7  CONST_20  C05  C06  C07  C26  180.00   0.0  0
 VX7  CONST_21  H1   C21  C22  C23    0.00   0.0  0
 VX7  CONST_22  H4   C18  C17  C22  180.00   0.0  0
 VX7  CONST_23  H2   C20  C21  C22  180.00   0.0  0
 VX7  CONST_24  H3   C19  C20  C21  180.00   0.0  0
 VX7  CONST_25  H19  C06  C05  C10  180.00   0.0  0
 VX7  CONST_26  H8   C09  C08  C07  180.00   0.0  0
 VX7  CONST_27  C10  N11  C12  C14  180.00   0.0  0
 VX7  CONST_31  C10  N11  C12  O13    0.00   0.0  0
 VX7  Var_01    O13  C12  C14  C23  178.41  30.0  2
 VX7  Var_02    C04  C02  C05  C10  -71.37  30.0  2
 VX7  Var_03    C27  C26  C07  C08   61.29  30.0  3
 VX7  Var_04    H16  C27  C26  C07  177.08  30.0  3
 VX7  Var_05    H10  C28  C26  C07   60.42  30.0  3
 VX7  Var_06    H13  C29  C26  C07  -58.98  30.0  3
 VX7  Var_07    H23  C04  C02  C05   65.70  30.0  3
 VX7  Var_08    H20  C03  C02  C05   63.83  30.0  3
 VX7  Var_09    H26  C01  C02  C05   52.25  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
 VX7  plan-1  N11  0.020
 VX7  plan-1  C10  0.020
 VX7  plan-1  C09  0.020
 VX7  plan-1  C08  0.020
 VX7  plan-1  O25  0.020
 VX7  plan-1  C07  0.020
 VX7  plan-1  C26  0.020
 VX7  plan-1  C06  0.020
 VX7  plan-1  C05  0.020
 VX7  plan-1  C02  0.020
 VX7  plan-1  H8   0.020
 VX7  plan-1  H19  0.020
 VX7  plan-2  O24  0.020
 VX7  plan-2  C23  0.020
 VX7  plan-2  C22  0.020
 VX7  plan-2  C21  0.020
 VX7  plan-2  C20  0.020
 VX7  plan-2  C19  0.020
 VX7  plan-2  C18  0.020
 VX7  plan-2  C17  0.020
 VX7  plan-2  N16  0.020
 VX7  plan-2  C15  0.020
 VX7  plan-2  C14  0.020
 VX7  plan-2  C12  0.020
 VX7  plan-2  H1   0.020
 VX7  plan-2  H2   0.020
 VX7  plan-2  H3   0.020
 VX7  plan-2  H4   0.020
 VX7  plan-2  H5   0.020
 VX7  plan-2  H29  0.020
 VX7  plan-3  C14  0.020
 VX7  plan-3  C12  0.020
 VX7  plan-3  O13  0.020
 VX7  plan-3  N11  0.020
 VX7  plan-3  C10  0.020
 VX7  plan-3  H7   0.020

