# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 23:30:03 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2c(O)cc(nc12)C(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
 QVS  QVS  '8-azanyl-4-oxidanyl-quinoline-2-carboxylic acid'  ligand  23  15  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QVS
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
 QVS  OB   O  OH1   0  -0.598  -0.5274   3.0762  -0.1098
 QVS  C8   C  CR6   0   0.429  -0.1456   1.8000  -0.0910
 QVS  C9   C  CR16  0  -0.439   1.1679   1.4002  -0.0896
 QVS  C10  C  CR6   0   0.080   1.4486   0.0243  -0.0634
 QVS  C    C  C     0   0.523   2.8816  -0.3985  -0.0492
 QVS  O    O  O     0  -0.430   3.7966   0.3891  -0.0617
 QVS  N11  N  N     0  -0.454   0.5328  -0.9073  -0.0483
 QVS  C7   C  CR66  0   0.144  -0.7595  -0.5327  -0.0553
 QVS  C6   C  CR66  0   0.010  -1.1766   0.8207  -0.0700
 QVS  C5   C  CR16  0  -0.339  -2.5470   1.1452  -0.0600
 QVS  C4   C  CR16  0  -0.243  -3.4654   0.1250  -0.0300
 QVS  C3   C  CR16  0  -0.350  -3.0778  -1.2212  -0.0180
 QVS  C2   C  CR6   0   0.274  -1.7409  -1.5778  -0.0383
 QVS  N    N  NH2   0  -0.843  -1.3221  -2.8723  -0.0850
 QVS  H1   H  HOH1  0   0.487   0.2365   3.6660  -0.1282
 QVS  H2   H  HCR6  0   0.289   1.9711   2.1250  -0.1030
 QVS  H4   H  HCR6  0   0.254  -2.8722   2.1756  -0.0713
 QVS  H5   H  HCR6  0   0.259  -4.5225   0.3577  -0.0161
 QVS  H6   H  HCR6  0   0.262  -3.8356  -1.9944   0.0015
 QVS  H7   H  HNH2  0   0.387  -0.3566  -3.0391   0.1472
 QVS  H8   H  HNH2  0   0.387  -1.9623  -3.5795   0.2346
 QVS  OXT  O  OH1   0  -0.580   3.0360  -1.7090  -0.0204
 QVS  H3   H  HOH1  0   0.487   3.9811  -1.9237  -0.0091

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
 QVS  OB   C8   single    1.332  0.020  1.332
 QVS  C8   C9   aromatic  1.373  0.020  1.373
 QVS  C8   C6   aromatic  1.422  0.020  1.422
 QVS  C5   C6   aromatic  1.408  0.020  1.408
 QVS  C5   C4   aromatic  1.373  0.020  1.373
 QVS  C9   C10  aromatic  1.404  0.020  1.404
 QVS  C6   C7   aromatic  1.416  0.020  1.416
 QVS  C4   C3   aromatic  1.401  0.020  1.401
 QVS  C10  N11  aromatic  1.306  0.020  1.306
 QVS  C10  C    single    1.494  0.020  1.494
 QVS  C7   N11  aromatic  1.346  0.020  1.346
 QVS  C7   C2   aromatic  1.434  0.020  1.434
 QVS  C3   C2   aromatic  1.384  0.020  1.384
 QVS  O    C    double    1.207  0.020  1.207
 QVS  C2   N    single    1.361  0.020  1.361
 QVS  OB   H1   single    0.850  0.020  0.980
 QVS  C9   H2   single    0.930  0.020  1.080
 QVS  C5   H4   single    0.930  0.020  1.080
 QVS  C4   H5   single    0.930  0.020  1.080
 QVS  C3   H6   single    0.930  0.020  1.080
 QVS  N    H7   single    0.890  0.020  1.040
 QVS  N    H8   single    0.890  0.020  1.040
 QVS  C    OXT  single    1.320  0.020  1.320
 QVS  OXT  H3   single    0.850  0.020  0.980

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
 QVS  H1   OB   C8   111.03  3.000
 QVS  C6   C8   C9   119.54  3.000
 QVS  C6   C8   OB   116.88  3.000
 QVS  C9   C8   OB   123.58  3.000
 QVS  H2   C9   C10  120.54  3.000
 QVS  H2   C9   C8   121.01  3.000
 QVS  C10  C9   C8   118.45  3.000
 QVS  N11  C10  C    118.06  3.000
 QVS  C    C10  C9   117.98  3.000
 QVS  N11  C10  C9   123.97  3.000
 QVS  OXT  C    O    124.01  3.000
 QVS  OXT  C    C10  113.17  3.000
 QVS  O    C    C10  122.83  3.000
 QVS  C7   N11  C10  118.34  3.000
 QVS  C2   C7   C6   119.67  3.000
 QVS  C2   C7   N11  117.03  3.000
 QVS  C6   C7   N11  123.30  3.000
 QVS  C5   C6   C7   120.44  3.000
 QVS  C7   C6   C8   116.40  3.000
 QVS  C5   C6   C8   123.16  3.000
 QVS  H4   C5   C4   120.50  3.000
 QVS  H4   C5   C6   120.83  3.000
 QVS  C4   C5   C6   118.67  3.000
 QVS  H5   C4   C3   118.47  3.000
 QVS  H5   C4   C5   119.59  3.000
 QVS  C3   C4   C5   121.95  3.000
 QVS  H6   C3   C2   119.50  3.000
 QVS  H6   C3   C4   119.52  3.000
 QVS  C2   C3   C4   120.99  3.000
 QVS  N    C2   C3   122.87  3.000
 QVS  N    C2   C7   118.83  3.000
 QVS  C3   C2   C7   118.27  3.000
 QVS  H8   N    H7   114.87  3.000
 QVS  H8   N    C2   117.50  3.000
 QVS  H7   N    C2   116.40  3.000
 QVS  H3   OXT  C    109.53  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
 QVS  CONST_01  N11  C10  C9   C8     0.00   0.0  0
 QVS  CONST_02  C4   C5   C6   C8   180.00   0.0  0
 QVS  CONST_03  N11  C7   C6   C8     0.00   0.0  0
 QVS  CONST_04  C2   C7   C6   C8   180.00   0.0  0
 QVS  CONST_05  C5   C6   C8   C9   180.00   0.0  0
 QVS  CONST_06  C7   C6   C8   C9     0.00   0.0  0
 QVS  CONST_07  C7   N11  C10  C9     0.00   0.0  0
 QVS  CONST_08  C6   C8   C9   C10    0.00   0.0  0
 QVS  CONST_09  C6   C7   N11  C10    0.00   0.0  0
 QVS  CONST_10  C2   C7   N11  C10  180.00   0.0  0
 QVS  CONST_11  C5   C6   C7   N11  180.00   0.0  0
 QVS  CONST_12  C3   C2   C7   N11  180.00   0.0  0
 QVS  CONST_13  C4   C5   C6   C7     0.00   0.0  0
 QVS  CONST_14  C4   C3   C2   C7     0.00   0.0  0
 QVS  CONST_15  C3   C4   C5   C6     0.00   0.0  0
 QVS  CONST_16  C3   C2   C7   C6     0.00   0.0  0
 QVS  CONST_17  C2   C7   C6   C5     0.00   0.0  0
 QVS  CONST_18  C2   C3   C4   C5     0.00   0.0  0
 QVS  CONST_19  C10  C9   C8   OB   180.00   0.0  0
 QVS  CONST_20  C5   C6   C8   OB     0.00   0.0  0
 QVS  CONST_21  C7   C6   C8   OB   180.00   0.0  0
 QVS  CONST_22  C    C10  C9   C8   180.00   0.0  0
 QVS  CONST_23  C7   N11  C10  C    180.00   0.0  0
 QVS  CONST_24  N    C2   C7   N11    0.00   0.0  0
 QVS  CONST_25  N    C2   C7   C6   180.00   0.0  0
 QVS  CONST_26  N    C2   C3   C4   180.00   0.0  0
 QVS  CONST_27  H4   C5   C6   C8     0.00   0.0  0
 QVS  CONST_28  H2   C9   C10  N11  180.00   0.0  0
 QVS  CONST_29  H6   C3   C2   C7   180.00   0.0  0
 QVS  CONST_30  H5   C4   C5   C6   180.00   0.0  0
 QVS  CONST_33  H3   OXT  C    C10  180.00   0.0  0
 QVS  Var_01    O    C    C10  C9    -0.14  30.0  2

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
 QVS  plan-1  OB   0.020
 QVS  plan-1  C8   0.020
 QVS  plan-1  C9   0.020
 QVS  plan-1  C10  0.020
 QVS  plan-1  C    0.020
 QVS  plan-1  N11  0.020
 QVS  plan-1  C7   0.020
 QVS  plan-1  C6   0.020
 QVS  plan-1  C5   0.020
 QVS  plan-1  C4   0.020
 QVS  plan-1  C3   0.020
 QVS  plan-1  C2   0.020
 QVS  plan-1  N    0.020
 QVS  plan-1  H2   0.020
 QVS  plan-1  H4   0.020
 QVS  plan-1  H5   0.020
 QVS  plan-1  H6   0.020
 QVS  plan-2  C2   0.020
 QVS  plan-2  N    0.020
 QVS  plan-2  H7   0.020
 QVS  plan-2  H8   0.020
 QVS  plan-3  C10  0.020
 QVS  plan-3  C    0.020
 QVS  plan-3  O    0.020
 QVS  plan-3  OXT  0.020
 QVS  plan-3  H3   0.020

