# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:50:55 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: quinolin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ncccc2c1
#
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
 ES5  ES5  'quinolin-6-amine         '  ligand  19  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ES5
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
 ES5  C10   C  CR66  0   0.093   0.3104   0.6527   0.0096
 ES5  N01   N  NH2   0  -0.860  -3.3845   0.6394   0.1080
 ES5  C02   C  CR6   0   0.326  -2.0777   0.2249   0.0341
 ES5  C03   C  CR16  0  -0.316  -1.7926  -1.1702   0.0227
 ES5  C04   C  CR16  0  -0.284  -0.5103  -1.6329   0.0053
 ES5  C05   C  CR66  0   0.171   0.5861  -0.7385   0.0005
 ES5  N06   N  N     0  -0.426   1.8428  -1.2379  -0.0144
 ES5  C07   C  CR16  0  -0.099   2.8440  -0.3973  -0.0208
 ES5  C08   C  CR16  0  -0.326   2.6850   1.0042  -0.0146
 ES5  C09   C  CR16  0  -0.202   1.4226   1.5262   0.0005
 ES5  C11   C  CR16  0  -0.413  -1.0209   1.1130   0.0231
 ES5  HN01  H  HNH2  0   0.384  -4.0767  -0.0013  -0.2447
 ES5  HN0A  H  HNH2  0   0.383  -3.5691   1.5912  -0.1647
 ES5  H03   H  HCR6  0   0.268  -2.6174  -1.8729   0.0293
 ES5  H04   H  HCR6  0   0.259  -0.3131  -2.6976  -0.0050
 ES5  H07   H  HCR6  0   0.256   3.8423  -0.8225  -0.0315
 ES5  H08   H  HCR6  0   0.267   3.5571   1.6436  -0.0210
 ES5  H09   H  HCR6  0   0.265   1.2634   2.5979   0.0054
 ES5  H11   H  HCR6  0   0.256  -1.2050   2.1818   0.0261

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
 ES5  C10  C05   aromatic  1.418  0.020  1.418
 ES5  C10  C09   aromatic  1.414  0.020  1.414
 ES5  C10  C11   aromatic  1.409  0.020  1.409
 ES5  N01  C02   single    1.373  0.020  1.373
 ES5  C02  C03   aromatic  1.424  0.020  1.424
 ES5  C02  C11   aromatic  1.380  0.020  1.380
 ES5  C03  C04   aromatic  1.363  0.020  1.363
 ES5  C04  C05   aromatic  1.415  0.020  1.415
 ES5  C05  N06   aromatic  1.352  0.020  1.352
 ES5  N06  C07   aromatic  1.307  0.020  1.307
 ES5  C07  C08   aromatic  1.411  0.020  1.411
 ES5  C08  C09   aromatic  1.366  0.020  1.366
 ES5  N01  HN01  single    0.890  0.020  1.040
 ES5  N01  HN0A  single    0.890  0.020  1.040
 ES5  C03  H03   single    0.930  0.020  1.080
 ES5  C04  H04   single    0.930  0.020  1.080
 ES5  C07  H07   single    0.930  0.020  1.080
 ES5  C08  H08   single    0.930  0.020  1.080
 ES5  C09  H09   single    0.930  0.020  1.080
 ES5  C11  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
 ES5  C11   C10  C09   122.78  3.000
 ES5  C11   C10  C05   120.28  3.000
 ES5  C09   C10  C05   116.94  3.000
 ES5  HN0A  N01  HN01  112.36  3.000
 ES5  HN0A  N01  C02   116.44  3.000
 ES5  HN01  N01  C02   116.32  3.000
 ES5  C11   C02  C03   118.49  3.000
 ES5  C11   C02  N01   122.34  3.000
 ES5  C03   C02  N01   119.13  3.000
 ES5  H03   C03  C04   119.73  3.000
 ES5  H03   C03  C02   118.88  3.000
 ES5  C04   C03  C02   121.39  3.000
 ES5  H04   C04  C05   118.71  3.000
 ES5  H04   C04  C03   120.34  3.000
 ES5  C05   C04  C03   120.95  3.000
 ES5  N06   C05  C04   119.12  3.000
 ES5  N06   C05  C10   122.88  3.000
 ES5  C04   C05  C10   118.00  3.000
 ES5  C07   N06  C05   118.31  3.000
 ES5  H07   C07  C08   119.54  3.000
 ES5  H07   C07  N06   116.91  3.000
 ES5  C08   C07  N06   123.55  3.000
 ES5  H08   C08  C09   121.29  3.000
 ES5  H08   C08  C07   119.78  3.000
 ES5  C09   C08  C07   118.94  3.000
 ES5  H09   C09  C08   120.91  3.000
 ES5  H09   C09  C10   119.70  3.000
 ES5  C08   C09  C10   119.39  3.000
 ES5  H11   C11  C02   120.26  3.000
 ES5  H11   C11  C10   118.85  3.000
 ES5  C02   C11  C10   120.89  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
 ES5  CONST_01  C03  C04  C05  C10    0.00  0.0  0
 ES5  CONST_02  C07  N06  C05  C10    0.00  0.0  0
 ES5  CONST_03  C07  C08  C09  C10    0.00  0.0  0
 ES5  CONST_04  C03  C02  C11  C10    0.00  0.0  0
 ES5  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 ES5  CONST_06  C05  C10  C11  C02    0.00  0.0  0
 ES5  CONST_07  C09  C10  C11  C02  180.00  0.0  0
 ES5  CONST_08  N06  C05  C04  C03  180.00  0.0  0
 ES5  CONST_09  C11  C02  C03  C04    0.00  0.0  0
 ES5  CONST_10  C09  C10  C05  C04  180.00  0.0  0
 ES5  CONST_11  C11  C10  C05  C04    0.00  0.0  0
 ES5  CONST_12  C07  N06  C05  C04  180.00  0.0  0
 ES5  CONST_13  C08  C09  C10  C05    0.00  0.0  0
 ES5  CONST_14  C08  C07  N06  C05    0.00  0.0  0
 ES5  CONST_15  C09  C10  C05  N06    0.00  0.0  0
 ES5  CONST_16  C11  C10  C05  N06  180.00  0.0  0
 ES5  CONST_17  C09  C08  C07  N06    0.00  0.0  0
 ES5  CONST_18  C11  C10  C09  C08  180.00  0.0  0
 ES5  CONST_19  N01  C02  C11  C10  180.00  0.0  0
 ES5  CONST_20  C04  C03  C02  N01  180.00  0.0  0
 ES5  CONST_21  H04  C04  C05  C10  180.00  0.0  0
 ES5  CONST_22  H08  C08  C09  C10  180.00  0.0  0
 ES5  CONST_23  H11  C11  C02  C03  180.00  0.0  0
 ES5  CONST_24  H09  C09  C10  C05  180.00  0.0  0
 ES5  CONST_25  H03  C03  C04  C05  180.00  0.0  0
 ES5  CONST_26  H07  C07  N06  C05  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
 ES5  plan-1  C10   0.020
 ES5  plan-1  N01   0.020
 ES5  plan-1  C02   0.020
 ES5  plan-1  C03   0.020
 ES5  plan-1  C04   0.020
 ES5  plan-1  C05   0.020
 ES5  plan-1  N06   0.020
 ES5  plan-1  C07   0.020
 ES5  plan-1  C08   0.020
 ES5  plan-1  C09   0.020
 ES5  plan-1  C11   0.020
 ES5  plan-1  H03   0.020
 ES5  plan-1  H04   0.020
 ES5  plan-1  H07   0.020
 ES5  plan-1  H08   0.020
 ES5  plan-1  H09   0.020
 ES5  plan-1  H11   0.020
 ES5  plan-2  N01   0.020
 ES5  plan-2  C02   0.020
 ES5  plan-2  HN01  0.020
 ES5  plan-2  HN0A  0.020

