# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:04:32 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  20  15  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.243   2.1705   1.8257   0.0421
 GNM  C13  C   CR66   0  -0.123  -0.5590   1.2284   0.0175
 GNM  C02  C   C      0   0.409  -3.8101  -0.9800  -0.0350
 GNM  C04  C   CR6    0  -0.384  -2.3787  -0.4589  -0.0200
 GNM  C05  C   CR16   0   0.012  -1.3792  -1.3851  -0.0320
 GNM  C07  C   CR66   0   0.462   0.3866   0.1930   0.0033
 GNM  C08  C   CR6    0  -0.192   1.7560   0.5134   0.0164
 GNM  C11  C   CR16   0  -0.254   1.2266   2.8540   0.0562
 GNM  C12  C   CR16   0  -0.293  -0.1162   2.5545   0.0443
 GNM  C14  C   CR6    0   0.408  -2.0172   0.9452   0.0052
 GNM  N06  N   NR16   0  -0.704  -0.0675  -1.0942  -0.0222
 GNM  O01  O   O      0  -0.605  -3.9364  -2.2232  -0.0391
 GNM  O03  O   OC    -1  -0.583  -4.7312  -0.1469  -0.0426
 GNM  O15  O   O      0  -0.452  -2.8060   1.8849   0.0179
 GNM  BR9  BR  BR     0  -0.016   3.0534  -0.8571   0.0005
 GNM  H1   H   HCR6   0   0.288   3.2256   2.0639   0.0521
 GNM  H4   H   HCR6   0   0.270   1.5613   3.8821   0.0761
 GNM  H5   H   HCR6   0   0.268  -0.8500   3.3480   0.0556
 GNM  H2   H   HNR6   0   0.425   0.5852  -1.8626  -0.0344
 GNM  H3   H   HCR6   0   0.305  -1.6083  -2.4406  -0.0506

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  1.396  0.020  1.396
 GNM  C11  C12  aromatic  1.376  0.020  1.376
 GNM  C10  C08  aromatic  1.376  0.020  1.376
 GNM  C12  C13  aromatic  1.398  0.020  1.398
 GNM  C08  BR9  single    1.887  0.020  1.887
 GNM  C08  C07  aromatic  1.406  0.020  1.406
 GNM  C13  C07  aromatic  1.402  0.020  1.402
 GNM  C13  C14  single    1.485  0.020  1.485
 GNM  C07  N06  single    1.365  0.020  1.365
 GNM  O15  C14  double    1.227  0.020  1.227
 GNM  C14  C04  single    1.450  0.020  1.450
 GNM  N06  C05  single    1.344  0.020  1.344
 GNM  C04  C05  double    1.363  0.020  1.363
 GNM  C04  C02  single    1.523  0.020  1.523
 GNM  O01  C02  deloc     1.250  0.020  1.250
 GNM  C02  O03  deloc     1.242  0.020  1.242
 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  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  119.82  3.000
 GNM  H1   C10  C08  120.25  3.000
 GNM  C11  C10  C08  119.93  3.000
 GNM  C14  C13  C12  119.46  3.000
 GNM  C14  C13  C07  121.40  3.000
 GNM  C12  C13  C07  119.14  3.000
 GNM  O03  C02  O01  126.32  3.000
 GNM  O03  C02  C04  117.87  3.000
 GNM  O01  C02  C04  115.80  3.000
 GNM  C14  C04  C05  118.38  3.000
 GNM  C05  C04  C02  117.17  3.000
 GNM  C14  C04  C02  124.45  3.000
 GNM  H3   C05  N06  114.75  3.000
 GNM  H3   C05  C04  120.57  3.000
 GNM  N06  C05  C04  124.67  3.000
 GNM  N06  C07  C08  122.61  3.000
 GNM  N06  C07  C13  118.17  3.000
 GNM  C08  C07  C13  119.22  3.000
 GNM  BR9  C08  C07  120.25  3.000
 GNM  C07  C08  C10  120.70  3.000
 GNM  BR9  C08  C10  119.05  3.000
 GNM  H4   C11  C12  120.61  3.000
 GNM  H4   C11  C10  119.43  3.000
 GNM  C12  C11  C10  119.97  3.000
 GNM  H5   C12  C11  120.18  3.000
 GNM  H5   C12  C13  118.78  3.000
 GNM  C11  C12  C13  121.04  3.000
 GNM  O15  C14  C04  125.56  3.000
 GNM  C04  C14  C13  115.44  3.000
 GNM  O15  C14  C13  119.01  3.000
 GNM  H2   N06  C07  120.23  3.000
 GNM  H2   N06  C05  117.83  3.000
 GNM  C07  N06  C05  121.94  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  Var_01    O01  C02  C04  C05    0.92  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

