# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 19:09:45 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: [(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c2C(=CC(=O)Nc2c1)C[P](O)(O)=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
 7SX  7SX  '[(5,7-dimethyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid'  ligand  30  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7SX
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
 7SX  C01  C  CH3    0  -0.726   5.3377  -0.8628   0.3569
 7SX  C02  C  CR6    0   0.114   3.8696  -0.6370   0.1588
 7SX  C03  C  CR16   0  -0.360   2.9974  -1.7194   0.0100
 7SX  C04  C  CR6    0   0.046   1.6295  -1.5759  -0.1440
 7SX  C05  C  CH3    0  -0.762   0.8656  -2.8567  -0.3613
 7SX  C06  C  CR66   0  -0.045   1.0565  -0.2718  -0.1375
 7SX  C07  C  CR6    0   0.256  -0.3638   0.0642  -0.2353
 7SX  C08  C  CH2    0  -0.845  -1.4567  -0.9657  -0.1850
 7SX  C13  C  CR16   0  -0.563  -0.7229   1.3694  -0.3587
 7SX  C14  C  CR6    0   0.517   0.2036   2.4684  -0.3336
 7SX  C17  C  CR66   0   0.418   1.9596   0.8114  -0.0509
 7SX  C18  C  CR16   0  -0.406   3.3369   0.6295   0.1100
 7SX  N16  N  NR16   0  -0.754   1.5030   2.1005  -0.1347
 7SX  O10  O  OP    -1  -0.896  -3.9036  -1.8182   0.4186
 7SX  O11  O  OP    -1  -0.896  -2.9237   0.0699   1.8634
 7SX  O12  O  O      0  -0.891  -3.7270   0.5565  -0.5319
 7SX  O15  O  O      0  -0.518  -0.1053   3.6546  -0.4473
 7SX  P09  P  P      0   1.190  -3.1597  -0.4769   0.4544
 7SX  H1   H  HCH3   0   0.252   5.5456  -1.1746   1.3823
 7SX  H2   H  HCH3   0   0.246   5.7101  -1.6507  -0.2981
 7SX  H3   H  HCH3   0   0.246   5.9140   0.0409   0.1647
 7SX  H4   H  HCR6   0   0.241   3.4134  -2.7204  -0.0037
 7SX  H5   H  HCH3   0   0.250   0.2949  -3.1571   0.5178
 7SX  H6   H  HCH3   0   0.250   0.1695  -2.7918  -1.1941
 7SX  H7   H  HCH3   0   0.255   1.5654  -3.6631  -0.5774
 7SX  H8   H  HCH2   0   0.228  -1.5808  -1.3933  -1.1874
 7SX  H9   H  HCH2   0   0.224  -1.1435  -1.7974   0.4418
 7SX  H10  H  HCR6   0   0.262  -1.7719   1.6149  -0.4642
 7SX  H11  H  HCR6   0   0.262   3.9801   1.4996   0.1836
 7SX  H12  H  HNR6   0   0.406   2.1853   2.8444  -0.0775

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
 7SX  C01  C02  single    1.498  0.020  1.498
 7SX  C03  C02  aromatic  1.398  0.020  1.398
 7SX  C03  C04  aromatic  1.384  0.020  1.384
 7SX  C02  C18  aromatic  1.375  0.020  1.375
 7SX  C05  C04  single    1.507  0.020  1.507
 7SX  C04  C06  aromatic  1.424  0.020  1.424
 7SX  C18  C17  aromatic  1.399  0.020  1.399
 7SX  O12  P09  deloc     1.537  0.020  1.537
 7SX  C06  C17  aromatic  1.413  0.020  1.413
 7SX  C06  C07  single    1.463  0.020  1.463
 7SX  C17  N16  single    1.370  0.020  1.370
 7SX  O10  P09  deloc     1.534  0.020  1.534
 7SX  P09  C08  single    1.884  0.020  1.884
 7SX  P09  O11  deloc     1.530  0.020  1.530
 7SX  N16  C14  single    1.365  0.020  1.365
 7SX  C07  C08  single    1.502  0.020  1.502
 7SX  C07  C13  double    1.359  0.020  1.359
 7SX  C14  C13  single    1.438  0.020  1.438
 7SX  C14  O15  double    1.231  0.020  1.231
 7SX  C01  H1   single    0.970  0.020  1.090
 7SX  C01  H2   single    0.970  0.020  1.090
 7SX  C01  H3   single    0.970  0.020  1.090
 7SX  C03  H4   single    0.930  0.020  1.080
 7SX  C05  H5   single    0.970  0.020  1.090
 7SX  C05  H6   single    0.970  0.020  1.090
 7SX  C05  H7   single    0.970  0.020  1.090
 7SX  C08  H8   single    0.970  0.020  1.090
 7SX  C08  H9   single    0.970  0.020  1.090
 7SX  C13  H10  single    0.930  0.020  1.080
 7SX  C18  H11  single    0.930  0.020  1.080
 7SX  N16  H12  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
 7SX  H3   C01  H2   108.24  3.000
 7SX  H3   C01  H1   107.58  3.000
 7SX  H2   C01  H1   107.03  3.000
 7SX  H3   C01  C02  111.72  3.000
 7SX  H2   C01  C02  111.36  3.000
 7SX  H1   C01  C02  110.72  3.000
 7SX  C18  C02  C03  117.88  3.000
 7SX  C18  C02  C01  121.54  3.000
 7SX  C03  C02  C01  120.57  3.000
 7SX  H4   C03  C04  118.27  3.000
 7SX  H4   C03  C02  118.48  3.000
 7SX  C04  C03  C02  123.24  3.000
 7SX  C06  C04  C05  125.09  3.000
 7SX  C06  C04  C03  119.47  3.000
 7SX  C05  C04  C03  115.40  3.000
 7SX  H7   C05  H6   107.67  3.000
 7SX  H7   C05  H5   106.99  3.000
 7SX  H6   C05  H5   107.39  3.000
 7SX  H7   C05  C04  109.39  3.000
 7SX  H6   C05  C04  112.60  3.000
 7SX  H5   C05  C04  112.53  3.000
 7SX  C17  C06  C07  116.65  3.000
 7SX  C07  C06  C04  126.91  3.000
 7SX  C17  C06  C04  116.43  3.000
 7SX  C13  C07  C08  117.97  3.000
 7SX  C13  C07  C06  118.89  3.000
 7SX  C08  C07  C06  123.13  3.000
 7SX  H9   C08  H8   105.14  3.000
 7SX  H9   C08  P09  105.26  3.000
 7SX  H8   C08  P09  108.00  3.000
 7SX  H9   C08  C07  109.51  3.000
 7SX  H8   C08  C07  108.60  3.000
 7SX  P09  C08  C07  119.42  3.000
 7SX  H10  C13  C14  116.93  3.000
 7SX  H10  C13  C07  118.86  3.000
 7SX  C14  C13  C07  124.21  3.000
 7SX  O15  C14  N16  120.80  3.000
 7SX  O15  C14  C13  124.98  3.000
 7SX  N16  C14  C13  114.20  3.000
 7SX  N16  C17  C18  117.23  3.000
 7SX  N16  C17  C06  120.30  3.000
 7SX  C18  C17  C06  122.46  3.000
 7SX  H11  C18  C17  119.18  3.000
 7SX  H11  C18  C02  120.45  3.000
 7SX  C17  C18  C02  120.37  3.000
 7SX  H12  N16  C17  117.64  3.000
 7SX  H12  N16  C14  116.89  3.000
 7SX  C17  N16  C14  125.43  3.000
 7SX  O12  P09  O11  114.06  3.000
 7SX  O11  P09  O10  114.13  3.000
 7SX  O12  P09  O10  113.20  3.000
 7SX  O11  P09  C08  105.42  3.000
 7SX  O10  P09  C08  101.75  3.000
 7SX  O12  P09  C08  106.88  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
 7SX  CONST_01  C06  C04  C03  C02    0.00   0.0  0
 7SX  CONST_02  C06  C17  C18  C02    0.00   0.0  0
 7SX  CONST_03  C17  C18  C02  C03    0.00   0.0  0
 7SX  CONST_04  C17  C06  C04  C03    0.00   0.0  0
 7SX  CONST_05  C18  C02  C03  C04    0.00   0.0  0
 7SX  CONST_06  C18  C17  C06  C04    0.00   0.0  0
 7SX  CONST_07  C17  N16  C14  C13    0.00   0.0  0
 7SX  CONST_08  C04  C03  C02  C01  180.00   0.0  0
 7SX  CONST_09  C17  C18  C02  C01  180.00   0.0  0
 7SX  CONST_10  C05  C04  C03  C02  180.00   0.0  0
 7SX  CONST_11  C17  C06  C04  C05  180.00   0.0  0
 7SX  CONST_12  C07  C06  C04  C05    0.00   0.0  0
 7SX  CONST_13  O15  C14  N16  C17  180.00   0.0  0
 7SX  CONST_14  H11  C18  C02  C03  180.00   0.0  0
 7SX  CONST_15  H4   C03  C04  C06  180.00   0.0  0
 7SX  CONST_16  H12  N16  C14  C13  180.00   0.0  0
 7SX  Var_01    P09  C08  C07  C06  152.38  30.0  3
 7SX  Var_02    H1   C01  C02  C03  -76.92  30.0  2
 7SX  Var_03    H5   C05  C04  C03  106.34  30.0  2
 7SX  Var_04    O12  P09  C08  C07   64.68  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
 7SX  plan-1  C01  0.020
 7SX  plan-1  C02  0.020
 7SX  plan-1  C03  0.020
 7SX  plan-1  C04  0.020
 7SX  plan-1  C05  0.020
 7SX  plan-1  C06  0.020
 7SX  plan-1  C07  0.020
 7SX  plan-1  C08  0.020
 7SX  plan-1  C13  0.020
 7SX  plan-1  C14  0.020
 7SX  plan-1  C17  0.020
 7SX  plan-1  C18  0.020
 7SX  plan-1  N16  0.020
 7SX  plan-1  O15  0.020
 7SX  plan-1  H4   0.020
 7SX  plan-1  H10  0.020
 7SX  plan-1  H11  0.020
 7SX  plan-1  H12  0.020

