# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:11:56 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-hydroxyquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=Cc2ccccc2NC1=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
 G3E  G3E  3-hydroxyquinolin-2(1H)-one  ligand  19  12  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3E
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
 G3E  C4    C  CR16  0  -0.332  -1.9319  -1.4229   0.0020
 G3E  C7    C  CR6   0   0.200   1.7147  -0.7534   0.0312
 G3E  C6    C  CR16  0  -0.308  -1.9003   1.3613   0.0150
 G3E  C9    C  CR6   0   0.447   1.7276   0.7123   0.0393
 G3E  C8    C  CR16  0  -0.258  -3.1178  -0.7196  -0.0045
 G3E  N5    N  NR16  0  -0.744   0.5096   1.3052   0.0337
 G3E  C1    C  CR66  0   0.047  -0.7004  -0.7544   0.0146
 G3E  C2    C  CR66  0   0.374  -0.7010   0.6480   0.0213
 G3E  C3    C  CR16  0  -0.277   0.5560  -1.4431   0.0208
 G3E  C10   C  CR16  0  -0.268  -3.0990   0.6777   0.0025
 G3E  O11   O  OH1   0  -0.618   2.9125  -1.3472   0.0364
 G3E  O12   O  O     0  -0.494   2.7833   1.3388   0.0506
 G3E  H4    H  HCR6  0   0.261  -1.9402  -2.5059  -0.0033
 G3E  H6    H  HCR6  0   0.276  -1.8840   2.4442   0.0200
 G3E  H8    H  HCR6  0   0.260  -4.0611  -1.2490  -0.0139
 G3E  HN5   H  HNR6  0   0.422   0.5019   2.3171   0.0347
 G3E  H3    H  HCR6  0   0.279   0.5641  -2.5267   0.0156
 G3E  H10   H  HCR6  0   0.265  -4.0277   1.2326  -0.0030
 G3E  HO11  H  HOH1  0   0.470   3.5943  -0.6583   0.0446

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
 G3E  C4   C8    aromatic  1.379  0.020  1.379
 G3E  C4   C1    aromatic  1.401  0.020  1.401
 G3E  C7   C9    single    1.466  0.020  1.466
 G3E  C7   C3    double    1.349  0.020  1.349
 G3E  C7   O11   single    1.337  0.020  1.337
 G3E  C6   C2    aromatic  1.395  0.020  1.395
 G3E  C6   C10   aromatic  1.380  0.020  1.380
 G3E  C9   N5    single    1.355  0.020  1.355
 G3E  C9   O12   double    1.228  0.020  1.228
 G3E  C8   C10   aromatic  1.397  0.020  1.397
 G3E  N5   C2    single    1.378  0.020  1.378
 G3E  C1   C2    aromatic  1.402  0.020  1.402
 G3E  C1   C3    single    1.433  0.020  1.433
 G3E  C4   H4    single    0.930  0.020  1.080
 G3E  C6   H6    single    0.930  0.020  1.080
 G3E  C8   H8    single    0.930  0.020  1.080
 G3E  N5   HN5   single    0.860  0.020  1.020
 G3E  C3   H3    single    0.930  0.020  1.080
 G3E  C10  H10   single    0.930  0.020  1.080
 G3E  O11  HO11  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
 G3E  H4    C4   C1   118.93  3.000
 G3E  H4    C4   C8   120.23  3.000
 G3E  C1    C4   C8   120.84  3.000
 G3E  O11   C7   C3   122.87  3.000
 G3E  O11   C7   C9   115.86  3.000
 G3E  C3    C7   C9   121.27  3.000
 G3E  H6    C6   C10  120.55  3.000
 G3E  H6    C6   C2   119.88  3.000
 G3E  C10   C6   C2   119.56  3.000
 G3E  O12   C9   N5   123.35  3.000
 G3E  O12   C9   C7   121.19  3.000
 G3E  N5    C9   C7   115.45  3.000
 G3E  H8    C8   C10  120.08  3.000
 G3E  H8    C8   C4   120.03  3.000
 G3E  C10   C8   C4   119.90  3.000
 G3E  HN5   N5   C2   118.06  3.000
 G3E  HN5   N5   C9   116.39  3.000
 G3E  C2    N5   C9   125.54  3.000
 G3E  C3    C1   C2   118.75  3.000
 G3E  C3    C1   C4   122.78  3.000
 G3E  C2    C1   C4   118.47  3.000
 G3E  C1    C2   N5   118.48  3.000
 G3E  C1    C2   C6   120.77  3.000
 G3E  N5    C2   C6   120.76  3.000
 G3E  H3    C3   C1   119.16  3.000
 G3E  H3    C3   C7   120.34  3.000
 G3E  C1    C3   C7   120.51  3.000
 G3E  H10   C10  C8   120.08  3.000
 G3E  H10   C10  C6   119.45  3.000
 G3E  C8    C10  C6   120.47  3.000
 G3E  HO11  O11  C7   108.33  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
 G3E  CONST_01  C6   C10  C8   C4    0.00  0.0  0
 G3E  CONST_02  C6   C2   C1   C4    0.00  0.0  0
 G3E  CONST_03  C2   C1   C4   C8    0.00  0.0  0
 G3E  CONST_04  C2   C6   C10  C8    0.00  0.0  0
 G3E  CONST_05  C10  C8   C4   C1    0.00  0.0  0
 G3E  CONST_06  C10  C6   C2   C1    0.00  0.0  0
 G3E  CONST_07  C2   N5   C9   C7    0.00  0.0  0
 G3E  CONST_08  O12  C9   N5   C2  180.00  0.0  0
 G3E  CONST_09  H10  C10  C8   C4  180.00  0.0  0
 G3E  CONST_10  H8   C8   C10  C6  180.00  0.0  0
 G3E  CONST_11  H6   C6   C10  C8  180.00  0.0  0
 G3E  CONST_12  H4   C4   C1   C2  180.00  0.0  0
 G3E  CONST_13  HN5  N5   C9   C7  180.00  0.0  0

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
 G3E  plan-1  C4   0.020
 G3E  plan-1  C7   0.020
 G3E  plan-1  C6   0.020
 G3E  plan-1  C9   0.020
 G3E  plan-1  C8   0.020
 G3E  plan-1  N5   0.020
 G3E  plan-1  C1   0.020
 G3E  plan-1  C2   0.020
 G3E  plan-1  C3   0.020
 G3E  plan-1  C10  0.020
 G3E  plan-1  O11  0.020
 G3E  plan-1  O12  0.020
 G3E  plan-1  H4   0.020
 G3E  plan-1  H6   0.020
 G3E  plan-1  H8   0.020
 G3E  plan-1  HN5  0.020
 G3E  plan-1  H3   0.020
 G3E  plan-1  H10  0.020

