# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:57:39 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: N-hydroxyquinoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1ccc2ccccc2n1
#
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
 VWG  VWG  N-hydroxyquinoline-2-carboxamide  ligand  22  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VWG
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
 VWG  N1   N  NH1   0  -0.368  -11.4893  2.7379  -75.3903
 VWG  C4   C  CR16  0  -0.176   -9.3171  4.1478  -78.7259
 VWG  C5   C  CR66  0   0.085   -8.0125  3.6220  -78.8090
 VWG  C6   C  CR16  0  -0.309   -7.0328  4.1281  -79.6929
 VWG  C7   C  CR16  0  -0.249   -5.7850  3.5701  -79.7277
 VWG  C8   C  CR16  0  -0.255   -5.4637  2.4837  -78.8837
 VWG  C10  C  CR66  0   0.198   -7.6912  2.5306  -77.9614
 VWG  O1   O  OH1   0  -0.536  -12.4676  2.2899  -74.5615
 VWG  C1   C  C     0   0.479  -10.7083  1.8687  -76.0499
 VWG  O2   O  O     0  -0.457  -10.7169  0.6662  -75.8721
 VWG  C2   C  CR6   0   0.087   -9.7790  2.5288  -77.0324
 VWG  C3   C  CR16  0  -0.309  -10.2043  3.6081  -77.8377
 VWG  C9   C  CR16  0  -0.290   -6.3925  1.9728  -78.0201
 VWG  N2   N  N     0  -0.439   -8.5842  2.0049  -77.0960
 VWG  H2   H  HNH1  0   0.427  -11.4547  3.7390  -75.5205
 VWG  H5   H  HCR6  0   0.267   -7.2824  4.9623  -80.3366
 VWG  H6   H  HCR6  0   0.268   -5.0352  3.9594  -80.4033
 VWG  H7   H  HCR6  0   0.268   -4.4709  2.0557  -78.9250
 VWG  H1   H  HOH1  0   0.481  -12.0770  2.2372  -73.6785
 VWG  H3   H  HCR6  0   0.284  -11.2160  3.9848  -77.7744
 VWG  H8   H  HCR6  0   0.266   -6.1570  1.1395  -77.3706
 VWG  H4   H  HCR6  0   0.279   -9.6089  4.9709  -79.3662

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
 VWG  C7   C6   aromatic  1.367  0.020  1.367
 VWG  C7   C8   aromatic  1.413  0.020  1.413
 VWG  C6   C5   aromatic  1.413  0.020  1.413
 VWG  C8   C9   aromatic  1.367  0.020  1.367
 VWG  C5   C4   aromatic  1.409  0.020  1.409
 VWG  C5   C10  aromatic  1.419  0.020  1.419
 VWG  C4   C3   aromatic  1.366  0.020  1.366
 VWG  C9   C10  aromatic  1.415  0.020  1.415
 VWG  C10  N2   aromatic  1.350  0.020  1.350
 VWG  C3   C2   aromatic  1.412  0.020  1.412
 VWG  N2   C2   aromatic  1.306  0.020  1.306
 VWG  C2   C1   single    1.505  0.020  1.505
 VWG  C1   N1   single    1.342  0.020  1.342
 VWG  C1   O2   double    1.216  0.020  1.216
 VWG  N1   O1   single    1.358  0.020  1.358
 VWG  N1   H2   single    0.860  0.020  1.020
 VWG  C4   H4   single    0.930  0.020  1.080
 VWG  C6   H5   single    0.930  0.020  1.080
 VWG  C7   H6   single    0.930  0.020  1.080
 VWG  C8   H7   single    0.930  0.020  1.080
 VWG  O1   H1   single    0.850  0.020  0.980
 VWG  C3   H3   single    0.930  0.020  1.080
 VWG  C9   H8   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
 VWG  H2   N1   C1   123.96  3.000
 VWG  H2   N1   O1   115.48  3.000
 VWG  C1   N1   O1   120.37  3.000
 VWG  H4   C4   C3   120.64  3.000
 VWG  H4   C4   C5   119.88  3.000
 VWG  C3   C4   C5   119.48  3.000
 VWG  C10  C5   C6   119.48  3.000
 VWG  C10  C5   C4   117.48  3.000
 VWG  C6   C5   C4   123.03  3.000
 VWG  H5   C6   C7   120.64  3.000
 VWG  H5   C6   C5   119.20  3.000
 VWG  C7   C6   C5   120.16  3.000
 VWG  H6   C7   C8   119.49  3.000
 VWG  H6   C7   C6   120.10  3.000
 VWG  C8   C7   C6   120.41  3.000
 VWG  H7   C8   C9   119.97  3.000
 VWG  H7   C8   C7   119.35  3.000
 VWG  C9   C8   C7   120.68  3.000
 VWG  N2   C10  C9   118.70  3.000
 VWG  N2   C10  C5   122.19  3.000
 VWG  C9   C10  C5   119.11  3.000
 VWG  H1   O1   N1   106.51  3.000
 VWG  C2   C1   O2   122.26  3.000
 VWG  O2   C1   N1   124.38  3.000
 VWG  C2   C1   N1   113.34  3.000
 VWG  N2   C2   C3   123.66  3.000
 VWG  N2   C2   C1   114.88  3.000
 VWG  C3   C2   C1   121.44  3.000
 VWG  H3   C3   C2   120.97  3.000
 VWG  H3   C3   C4   120.52  3.000
 VWG  C2   C3   C4   118.49  3.000
 VWG  H8   C9   C10  118.58  3.000
 VWG  H8   C9   C8   121.25  3.000
 VWG  C10  C9   C8   120.16  3.000
 VWG  C2   N2   C10  118.69  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
 VWG  CONST_01  C7   C6   C5   C4   180.00   0.0  0
 VWG  CONST_02  C9   C10  C5   C4   180.00   0.0  0
 VWG  CONST_03  N2   C10  C5   C4     0.00   0.0  0
 VWG  CONST_04  N2   C2   C3   C4     0.00   0.0  0
 VWG  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 VWG  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 VWG  CONST_07  C8   C9   C10  C5     0.00   0.0  0
 VWG  CONST_08  C2   N2   C10  C5     0.00   0.0  0
 VWG  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 VWG  CONST_10  C3   C4   C5   C6   180.00   0.0  0
 VWG  CONST_11  C9   C10  C5   C6     0.00   0.0  0
 VWG  CONST_12  N2   C10  C5   C6   180.00   0.0  0
 VWG  CONST_13  C10  C5   C6   C7     0.00   0.0  0
 VWG  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 VWG  CONST_15  N2   C10  C9   C8   180.00   0.0  0
 VWG  CONST_16  C3   C4   C5   C10    0.00   0.0  0
 VWG  CONST_17  C3   C2   N2   C10    0.00   0.0  0
 VWG  CONST_18  C9   C10  N2   C2   180.00   0.0  0
 VWG  CONST_19  C1   C2   C3   C4   180.00   0.0  0
 VWG  CONST_20  C1   C2   N2   C10  180.00   0.0  0
 VWG  CONST_21  H5   C6   C5   C4     0.00   0.0  0
 VWG  CONST_22  H6   C7   C6   C5   180.00   0.0  0
 VWG  CONST_23  H3   C3   C4   C5   180.00   0.0  0
 VWG  CONST_24  H8   C9   C10  C5   180.00   0.0  0
 VWG  CONST_25  H7   C8   C7   C6   180.00   0.0  0
 VWG  CONST_26  H4   C4   C5   C6     0.00   0.0  0
 VWG  CONST_27  C2   C1   N1   O1   180.00   0.0  0
 VWG  CONST_28  H2   N1   C1   C2     0.00   0.0  0
 VWG  CONST_29  O2   C1   N1   O1     0.00   0.0  0
 VWG  Var_01    C3   C2   C1   N1   -40.39  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
 VWG  plan-1  C4   0.020
 VWG  plan-1  C5   0.020
 VWG  plan-1  C6   0.020
 VWG  plan-1  C7   0.020
 VWG  plan-1  C8   0.020
 VWG  plan-1  C10  0.020
 VWG  plan-1  C1   0.020
 VWG  plan-1  C2   0.020
 VWG  plan-1  C3   0.020
 VWG  plan-1  C9   0.020
 VWG  plan-1  N2   0.020
 VWG  plan-1  H5   0.020
 VWG  plan-1  H6   0.020
 VWG  plan-1  H7   0.020
 VWG  plan-1  H3   0.020
 VWG  plan-1  H8   0.020
 VWG  plan-1  H4   0.020
 VWG  plan-2  N1   0.020
 VWG  plan-2  O1   0.020
 VWG  plan-2  C1   0.020
 VWG  plan-2  O2   0.020
 VWG  plan-2  C2   0.020
 VWG  plan-2  H2   0.020

