# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 17:01:08 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 7-fluoro-N,2-dimethylquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc2ccc(F)cc2nc1C
#
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
 WRY  WRY  7-fluoro-N,2-dimethylquinoline-3-carboxamide  ligand  27  16  .  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_WRY
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
 WRY  N1   N  NH1   0  -0.605   -8.0763  14.6395   4.8757
 WRY  C4   C  CR6   0   0.554   -3.9468  14.8252  -0.7797
 WRY  C5   C  CR16  0  -0.392   -3.2709  15.0971   0.4198
 WRY  C6   C  CR16  0  -0.265   -4.0002  15.2473   1.5661
 WRY  C7   C  CR66  0   0.101   -5.4055  15.1281   1.5458
 WRY  C8   C  CR16  0  -0.167   -6.2118  15.2657   2.6916
 WRY  C10  C  C     0   0.489   -8.4205  15.3673   3.8050
 WRY  O    O  O     0  -0.470   -9.3409  16.1703   3.8103
 WRY  C11  C  CH3   0  -0.485   -8.7238  14.7959   6.1565
 WRY  C9   C  CR6   0  -0.123   -7.5697  15.1468   2.5943
 WRY  C1   C  CR6   0   0.236   -8.1469  14.8813   1.3159
 WRY  C    C  CH3   0  -0.719   -9.6261  14.7232   1.1540
 WRY  C2   C  CR66  0   0.243   -6.0654  14.8595   0.3263
 WRY  N    N  N     0  -0.492   -7.4104  14.7386   0.2441
 WRY  C3   C  CR16  0  -0.480   -5.3042  14.7059  -0.8514
 WRY  H1   H  HNH1  0   0.391   -7.3377  13.9632   4.7937
 WRY  H2   H  HCR6  0   0.271   -2.1932  15.1805   0.4243
 WRY  H3   H  HCR6  0   0.248   -3.4953  15.4581   2.4997
 WRY  H4   H  HCR6  0   0.251   -5.7417  15.4862   3.6429
 WRY  H5   H  HCH3  0   0.238   -8.2993  14.0723   6.8452
 WRY  H6   H  HCH3  0   0.235   -8.5681  15.7940   6.5658
 WRY  H7   H  HCH3  0   0.236   -9.7959  14.6158   6.0870
 WRY  H8   H  HCH3  0   0.242   -9.8588  14.4239   0.1356
 WRY  H9   H  HCH3  0   0.243  -10.0191  13.9657   1.8335
 WRY  H10  H  HCH3  0   0.262  -10.1478  15.6522   1.3767
 WRY  H11  H  HCR6  0   0.254   -5.7950  14.4944  -1.7924
 WRY  F    F  F     0  -0.296   -3.2176  14.6802  -1.8876

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
 WRY  F    C4   single    1.334  0.020  1.334
 WRY  C3   C4   aromatic  1.365  0.020  1.365
 WRY  C3   C2   aromatic  1.411  0.020  1.411
 WRY  C4   C5   aromatic  1.403  0.020  1.403
 WRY  N    C2   aromatic  1.353  0.020  1.353
 WRY  N    C1   aromatic  1.308  0.020  1.308
 WRY  C2   C7   aromatic  1.412  0.020  1.412
 WRY  C5   C6   aromatic  1.367  0.020  1.367
 WRY  C    C1   single    1.496  0.020  1.496
 WRY  C1   C9   aromatic  1.428  0.020  1.428
 WRY  C7   C6   aromatic  1.411  0.020  1.411
 WRY  C7   C8   aromatic  1.408  0.020  1.408
 WRY  C9   C8   aromatic  1.367  0.020  1.367
 WRY  C9   C10  single    1.496  0.020  1.496
 WRY  O    C10  double    1.221  0.020  1.221
 WRY  C10  N1   single    1.340  0.020  1.340
 WRY  N1   C11  single    1.444  0.020  1.444
 WRY  N1   H1   single    0.860  0.020  1.020
 WRY  C5   H2   single    0.930  0.020  1.080
 WRY  C6   H3   single    0.930  0.020  1.080
 WRY  C8   H4   single    0.930  0.020  1.080
 WRY  C11  H5   single    0.970  0.020  1.090
 WRY  C11  H6   single    0.970  0.020  1.090
 WRY  C11  H7   single    0.970  0.020  1.090
 WRY  C    H8   single    0.970  0.020  1.090
 WRY  C    H9   single    0.970  0.020  1.090
 WRY  C    H10  single    0.970  0.020  1.090
 WRY  C3   H11  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
 WRY  H1   N1   C11  118.36  3.000
 WRY  H1   N1   C10  119.29  3.000
 WRY  C11  N1   C10  122.35  3.000
 WRY  C3   C4   F    119.37  3.000
 WRY  C3   C4   C5   122.74  3.000
 WRY  F    C4   C5   117.88  3.000
 WRY  H2   C5   C6   121.33  3.000
 WRY  H2   C5   C4   119.91  3.000
 WRY  C6   C5   C4   118.76  3.000
 WRY  H3   C6   C7   119.59  3.000
 WRY  H3   C6   C5   119.74  3.000
 WRY  C7   C6   C5   120.68  3.000
 WRY  C2   C7   C8   116.98  3.000
 WRY  C8   C7   C6   123.41  3.000
 WRY  C2   C7   C6   119.60  3.000
 WRY  H4   C8   C9   120.75  3.000
 WRY  H4   C8   C7   119.07  3.000
 WRY  C9   C8   C7   120.18  3.000
 WRY  C9   C10  O    121.93  3.000
 WRY  O    C10  N1   123.19  3.000
 WRY  C9   C10  N1   114.87  3.000
 WRY  H7   C11  H6   108.41  3.000
 WRY  H7   C11  H5   108.37  3.000
 WRY  H6   C11  H5   108.45  3.000
 WRY  H7   C11  N1   111.52  3.000
 WRY  H6   C11  N1   111.61  3.000
 WRY  H5   C11  N1   108.38  3.000
 WRY  C1   C9   C10  121.48  3.000
 WRY  C10  C9   C8   119.65  3.000
 WRY  C1   C9   C8   118.79  3.000
 WRY  N    C1   C    117.15  3.000
 WRY  C    C1   C9   121.07  3.000
 WRY  N    C1   C9   121.76  3.000
 WRY  H10  C    H9   107.01  3.000
 WRY  H10  C    H8   108.91  3.000
 WRY  H9   C    H8   108.38  3.000
 WRY  H10  C    C1   111.19  3.000
 WRY  H9   C    C1   111.23  3.000
 WRY  H8   C    C1   110.00  3.000
 WRY  C3   C2   N    118.42  3.000
 WRY  N    C2   C7   122.27  3.000
 WRY  C3   C2   C7   119.30  3.000
 WRY  C2   N    C1   120.01  3.000
 WRY  H11  C3   C2   120.16  3.000
 WRY  H11  C3   C4   120.93  3.000
 WRY  C2   C3   C4   118.91  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
 WRY  CONST_01  N    C2   C3   C4    180.00   0.0  0
 WRY  CONST_02  C7   C2   C3   C4      0.00   0.0  0
 WRY  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 WRY  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 WRY  CONST_05  C2   C7   C6   C5      0.00   0.0  0
 WRY  CONST_06  C8   C7   C6   C5    180.00   0.0  0
 WRY  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 WRY  CONST_08  C3   C2   C7   C6      0.00   0.0  0
 WRY  CONST_09  N    C2   C7   C6    180.00   0.0  0
 WRY  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 WRY  CONST_11  C1   N    C2   C7      0.00   0.0  0
 WRY  CONST_12  C1   C9   C8   C7      0.00   0.0  0
 WRY  CONST_13  C3   C2   C7   C8    180.00   0.0  0
 WRY  CONST_14  N    C2   C7   C8      0.00   0.0  0
 WRY  CONST_15  N    C1   C9   C8      0.00   0.0  0
 WRY  CONST_16  C2   N    C1   C9      0.00   0.0  0
 WRY  CONST_17  C2   C7   C8   C9      0.00   0.0  0
 WRY  CONST_18  C3   C2   N    C1    180.00   0.0  0
 WRY  CONST_19  F    C4   C5   C6    180.00   0.0  0
 WRY  CONST_20  C10  C9   C8   C7    180.00   0.0  0
 WRY  CONST_21  C    C1   C9   C8    180.00   0.0  0
 WRY  CONST_22  N    C1   C9   C10   180.00   0.0  0
 WRY  CONST_23  C2   N    C1   C     180.00   0.0  0
 WRY  CONST_24  F    C4   C3   C2    180.00   0.0  0
 WRY  CONST_25  H3   C6   C5   C4    180.00   0.0  0
 WRY  CONST_26  H11  C3   C4   C5    180.00   0.0  0
 WRY  CONST_27  H4   C8   C7   C6      0.00   0.0  0
 WRY  CONST_28  H2   C5   C6   C7    180.00   0.0  0
 WRY  CONST_29  C9   C10  N1   C11   180.00   0.0  0
 WRY  CONST_30  H1   N1   C10  C9      0.00   0.0  0
 WRY  CONST_31  C11  N1   C10  O       0.00   0.0  0
 WRY  Var_01    C1   C9   C10  N1    130.16  30.0  2
 WRY  Var_02    H8   C    C1   C9   -174.04  30.0  2
 WRY  Var_03    H5   C11  N1   C10   177.74  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
 WRY  plan-1  C4   0.020
 WRY  plan-1  C5   0.020
 WRY  plan-1  C6   0.020
 WRY  plan-1  C7   0.020
 WRY  plan-1  C8   0.020
 WRY  plan-1  C10  0.020
 WRY  plan-1  C9   0.020
 WRY  plan-1  C1   0.020
 WRY  plan-1  C    0.020
 WRY  plan-1  C2   0.020
 WRY  plan-1  N    0.020
 WRY  plan-1  C3   0.020
 WRY  plan-1  H2   0.020
 WRY  plan-1  H3   0.020
 WRY  plan-1  H4   0.020
 WRY  plan-1  H11  0.020
 WRY  plan-1  F    0.020
 WRY  plan-2  N1   0.020
 WRY  plan-2  C10  0.020
 WRY  plan-2  O    0.020
 WRY  plan-2  C11  0.020
 WRY  plan-2  C9   0.020
 WRY  plan-2  H1   0.020

