# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:25:33 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CNc2c(Br)cccc2C1=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
 GNM  GNM  '8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid'  ligand  21  15  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GNM
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
 GNM  C10  C   CR16  0  -0.237   2.1760   1.8035  -0.0126
 GNM  C13  C   CR66  0  -0.108  -0.5543   1.2327   0.0043
 GNM  C02  C   C     0   0.539  -3.7492  -0.9665  -0.0189
 GNM  C04  C   CR6   0  -0.365  -2.3703  -0.4456  -0.0092
 GNM  C05  C   CR16  0   0.060  -1.3809  -1.3927  -0.0193
 GNM  C07  C   CR66  0   0.468   0.3807   0.1899  -0.0109
 GNM  C08  C   CR6   0  -0.188   1.7515   0.4927  -0.0186
 GNM  C11  C   CR16  0  -0.247   1.2428   2.8395   0.0016
 GNM  C12  C   CR16  0  -0.290  -0.1039   2.5549   0.0108
 GNM  C14  C   CR6   0   0.444  -2.0116   0.9612   0.0130
 GNM  N06  N   NR16  0  -0.702  -0.0832  -1.1020  -0.0185
 GNM  O01  O   O     0  -0.459  -4.0101  -2.1507  -0.0123
 GNM  O03  O   OH1   0  -0.583  -4.6875  -0.0340  -0.0393
 GNM  O15  O   O     0  -0.431  -2.8075   1.8891   0.0384
 GNM  BR9  BR  BR    0   0.000   3.0352  -0.8865  -0.0372
 GNM  H1   H   HCR6  0   0.294   3.2331   2.0327  -0.0193
 GNM  H4   H   HCR6  0   0.278   1.5876   3.8642   0.0051
 GNM  H5   H   HCR6  0   0.276  -0.8295   3.3558   0.0222
 GNM  H6   H   HOH1  0   0.481  -5.5557  -0.4649  -0.0447
 GNM  H2   H   HNR6  0   0.438   0.5689  -1.8729  -0.0267
 GNM  H3   H   HCR6  0   0.331  -1.6100  -2.4486  -0.0290

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
 GNM  C11  C10  aromatic  1.394  0.020  1.394
 GNM  C11  C12  aromatic  1.376  0.020  1.376
 GNM  C10  C08  aromatic  1.378  0.020  1.378
 GNM  C12  C13  aromatic  1.397  0.020  1.397
 GNM  C08  BR9  single    1.884  0.020  1.884
 GNM  C08  C07  aromatic  1.404  0.020  1.404
 GNM  C13  C07  aromatic  1.401  0.020  1.401
 GNM  C13  C14  single    1.482  0.020  1.482
 GNM  C07  N06  single    1.373  0.020  1.373
 GNM  O15  C14  double    1.223  0.020  1.223
 GNM  C14  C04  single    1.452  0.020  1.452
 GNM  N06  C05  single    1.330  0.020  1.330
 GNM  C04  C05  double    1.370  0.020  1.370
 GNM  C04  C02  single    1.474  0.020  1.474
 GNM  O01  C02  double    1.213  0.020  1.213
 GNM  C02  O03  single    1.323  0.020  1.323
 GNM  C10  H1   single    0.930  0.020  1.080
 GNM  C11  H4   single    0.930  0.020  1.080
 GNM  C12  H5   single    0.930  0.020  1.080
 GNM  O03  H6   single    0.850  0.020  0.980
 GNM  N06  H2   single    0.860  0.020  1.020
 GNM  C05  H3   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
 GNM  H1   C10  C11  119.78  3.000
 GNM  H1   C10  C08  120.18  3.000
 GNM  C11  C10  C08  120.04  3.000
 GNM  C14  C13  C12  119.36  3.000
 GNM  C14  C13  C07  121.33  3.000
 GNM  C12  C13  C07  119.31  3.000
 GNM  O03  C02  O01  122.40  3.000
 GNM  O03  C02  C04  114.48  3.000
 GNM  O01  C02  C04  123.12  3.000
 GNM  C14  C04  C05  119.45  3.000
 GNM  C05  C04  C02  115.55  3.000
 GNM  C14  C04  C02  125.00  3.000
 GNM  H3   C05  N06  114.87  3.000
 GNM  H3   C05  C04  121.51  3.000
 GNM  N06  C05  C04  123.62  3.000
 GNM  N06  C07  C08  122.20  3.000
 GNM  N06  C07  C13  118.37  3.000
 GNM  C08  C07  C13  119.43  3.000
 GNM  BR9  C08  C07  120.50  3.000
 GNM  C07  C08  C10  120.40  3.000
 GNM  BR9  C08  C10  119.11  3.000
 GNM  H4   C11  C12  120.53  3.000
 GNM  H4   C11  C10  119.39  3.000
 GNM  C12  C11  C10  120.08  3.000
 GNM  H5   C12  C11  120.24  3.000
 GNM  H5   C12  C13  119.02  3.000
 GNM  C11  C12  C13  120.74  3.000
 GNM  O15  C14  C04  125.08  3.000
 GNM  C04  C14  C13  114.85  3.000
 GNM  O15  C14  C13  120.07  3.000
 GNM  H2   N06  C07  120.02  3.000
 GNM  H2   N06  C05  117.60  3.000
 GNM  C07  N06  C05  122.38  3.000
 GNM  H6   O03  C02  108.78  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
 GNM  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 GNM  CONST_02  C13  C07  C08  C10    0.00   0.0  0
 GNM  CONST_03  C11  C10  C08  C07    0.00   0.0  0
 GNM  CONST_04  C11  C12  C13  C07    0.00   0.0  0
 GNM  CONST_05  C12  C11  C10  C08    0.00   0.0  0
 GNM  CONST_06  C12  C13  C07  C08    0.00   0.0  0
 GNM  CONST_07  BR9  C08  C07  C13  180.00   0.0  0
 GNM  CONST_08  BR9  C08  C10  C11  180.00   0.0  0
 GNM  CONST_09  BR9  C08  C07  N06    0.00   0.0  0
 GNM  CONST_10  H5   C12  C11  C10  180.00   0.0  0
 GNM  CONST_11  H4   C11  C12  C13  180.00   0.0  0
 GNM  CONST_12  H1   C10  C08  C07  180.00   0.0  0
 GNM  CONST_13  H6   O03  C02  C04  180.00   0.0  0
 GNM  Var_01    O01  C02  C04  C05    1.28  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
 GNM  plan-1  C10  0.020
 GNM  plan-1  C13  0.020
 GNM  plan-1  C02  0.020
 GNM  plan-1  C04  0.020
 GNM  plan-1  C05  0.020
 GNM  plan-1  C07  0.020
 GNM  plan-1  C08  0.020
 GNM  plan-1  C11  0.020
 GNM  plan-1  C12  0.020
 GNM  plan-1  C14  0.020
 GNM  plan-1  N06  0.020
 GNM  plan-1  O15  0.020
 GNM  plan-1  BR9  0.020
 GNM  plan-1  H1   0.020
 GNM  plan-1  H4   0.020
 GNM  plan-1  H5   0.020
 GNM  plan-1  H2   0.020
 GNM  plan-1  H3   0.020
 GNM  plan-2  C02  0.020
 GNM  plan-2  C04  0.020
 GNM  plan-2  O01  0.020
 GNM  plan-2  O03  0.020
 GNM  plan-2  H6   0.020

