# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 22:55:57 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CCC(=O)Nc2c1
#
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
 8HJ  8HJ  7-oxidanyl-3,4-dihydro-1~{H}-quinolin-2-one  ligand  21  12  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8HJ
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
 8HJ  N1  N  NH1   0  -0.735  -1.1349  -1.0616   0.2639
 8HJ  C4  C  CR16  0  -0.318   1.1889   1.7555   0.0387
 8HJ  C5  C  CR16  0  -0.345   2.4146   1.1088  -0.0057
 8HJ  C6  C  CR6   0   0.358   2.4527  -0.2824   0.0442
 8HJ  C7  C  CR16  0  -0.464   1.2679  -1.0068   0.1265
 8HJ  C8  C  CR6   0   0.392   0.0516  -0.3347   0.1679
 8HJ  C1  C  CH2   0  -0.592  -2.4096   0.8669  -0.4559
 8HJ  C2  C  CH2   0  -0.484  -1.3517   1.7115   0.2423
 8HJ  C3  C  CR6   0   0.034  -0.0063   1.0580   0.1339
 8HJ  C9  C  C     0   0.507  -2.3731  -0.5774  -0.0237
 8HJ  O1  O  O     0  -0.469  -3.3615  -1.2869   0.0376
 8HJ  O2  O  OH1   0  -0.635   3.6590  -0.8823   0.0001
 8HJ  H8  H  HNH1  0   0.406  -1.0679  -2.0515   0.4572
 8HJ  H5  H  HCR6  0   0.254   1.1643   2.8382   0.0045
 8HJ  H6  H  HCR6  0   0.260   3.3336   1.6757  -0.0798
 8HJ  H7  H  HCR6  0   0.280   1.2881  -2.0914   0.1515
 8HJ  H2  H  HCH2  0   0.277  -3.4119   1.2547  -0.2787
 8HJ  H1  H  HCH2  0   0.281  -2.2459   0.8840  -1.5392
 8HJ  H4  H  HCH2  0   0.265  -1.3296   2.7128  -0.1882
 8HJ  H3  H  HCH2  0   0.256  -1.6214   1.8331   1.2969
 8HJ  H9  H  HOH1  0   0.475   3.5610  -1.8406   0.0244

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
 8HJ  C2  C1  single    1.523  0.020  1.523
 8HJ  C2  C3  single    1.500  0.020  1.500
 8HJ  C1  C9  single    1.508  0.020  1.508
 8HJ  C4  C3  aromatic  1.387  0.020  1.387
 8HJ  C4  C5  aromatic  1.387  0.020  1.387
 8HJ  C3  C8  aromatic  1.394  0.020  1.394
 8HJ  C9  O1  double    1.218  0.020  1.218
 8HJ  C9  N1  single    1.360  0.020  1.360
 8HJ  C5  C6  aromatic  1.393  0.020  1.393
 8HJ  C8  N1  single    1.395  0.020  1.395
 8HJ  C8  C7  aromatic  1.390  0.020  1.390
 8HJ  C6  C7  aromatic  1.391  0.020  1.391
 8HJ  C6  O2  single    1.348  0.020  1.348
 8HJ  N1  H8  single    0.860  0.020  1.020
 8HJ  C4  H5  single    0.930  0.020  1.080
 8HJ  C5  H6  single    0.930  0.020  1.080
 8HJ  C7  H7  single    0.930  0.020  1.080
 8HJ  C1  H2  single    0.970  0.020  1.090
 8HJ  C1  H1  single    0.970  0.020  1.090
 8HJ  C2  H4  single    0.970  0.020  1.090
 8HJ  C2  H3  single    0.970  0.020  1.090
 8HJ  O2  H9  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
 8HJ  H8  N1  C9  116.70  3.000
 8HJ  H8  N1  C8  117.85  3.000
 8HJ  C9  N1  C8  125.05  3.000
 8HJ  H5  C4  C3  119.02  3.000
 8HJ  H5  C4  C5  119.02  3.000
 8HJ  C3  C4  C5  121.96  3.000
 8HJ  H6  C5  C6  120.17  3.000
 8HJ  H6  C5  C4  120.56  3.000
 8HJ  C6  C5  C4  119.27  3.000
 8HJ  O2  C6  C7  122.16  3.000
 8HJ  O2  C6  C5  117.90  3.000
 8HJ  C7  C6  C5  119.94  3.000
 8HJ  H7  C7  C8  119.92  3.000
 8HJ  H7  C7  C6  120.40  3.000
 8HJ  C8  C7  C6  119.68  3.000
 8HJ  C3  C8  C7  121.23  3.000
 8HJ  C7  C8  N1  119.63  3.000
 8HJ  C3  C8  N1  119.13  3.000
 8HJ  H1  C1  H2  107.02  3.000
 8HJ  H1  C1  C9  107.14  3.000
 8HJ  H2  C1  C9  108.46  3.000
 8HJ  H1  C1  C2  109.92  3.000
 8HJ  H2  C1  C2  111.54  3.000
 8HJ  C9  C1  C2  112.52  3.000
 8HJ  H3  C2  H4  106.45  3.000
 8HJ  H3  C2  C3  109.81  3.000
 8HJ  H4  C2  C3  110.70  3.000
 8HJ  H3  C2  C1  109.38  3.000
 8HJ  H4  C2  C1  110.02  3.000
 8HJ  C3  C2  C1  110.38  3.000
 8HJ  C2  C3  C8  118.09  3.000
 8HJ  C8  C3  C4  117.91  3.000
 8HJ  C2  C3  C4  123.98  3.000
 8HJ  O1  C9  C1  123.54  3.000
 8HJ  O1  C9  N1  121.38  3.000
 8HJ  C1  C9  N1  115.05  3.000
 8HJ  H9  O2  C6  110.54  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
 8HJ  CONST_01  C7  C8  C3  C4     0.00   0.0  0
 8HJ  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 8HJ  CONST_03  C8  C3  C4  C5     0.00   0.0  0
 8HJ  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 8HJ  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 8HJ  CONST_06  C3  C8  C7  C6     0.00   0.0  0
 8HJ  CONST_07  C1  C9  N1  C8     0.00   0.0  0
 8HJ  CONST_08  O2  C6  C5  C4   180.00   0.0  0
 8HJ  CONST_09  O2  C6  C7  C8   180.00   0.0  0
 8HJ  CONST_10  O1  C9  N1  C8   180.00   0.0  0
 8HJ  CONST_11  H7  C7  C8  N1     0.00   0.0  0
 8HJ  CONST_12  H5  C4  C5  C6   180.00   0.0  0
 8HJ  CONST_13  H6  C5  C6  C7   180.00   0.0  0
 8HJ  CONST_14  H8  N1  C9  C1   180.00   0.0  0
 8HJ  Var_01    C2  C1  C9  N1   -33.98  30.0  1
 8HJ  Var_02    C1  C2  C3  C4   146.90  30.0  1
 8HJ  Var_03    C9  N1  C8  C7  -162.39  30.0  1
 8HJ  Var_04    C9  C1  C2  C3    50.42  30.0  1

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
 8HJ  plan-1  N1  0.020
 8HJ  plan-1  C8  0.020
 8HJ  plan-1  C1  0.020
 8HJ  plan-1  C9  0.020
 8HJ  plan-1  O1  0.020
 8HJ  plan-1  H8  0.020
 8HJ  plan-2  N1  0.020
 8HJ  plan-2  C4  0.020
 8HJ  plan-2  C5  0.020
 8HJ  plan-2  C6  0.020
 8HJ  plan-2  C7  0.020
 8HJ  plan-2  C8  0.020
 8HJ  plan-2  C2  0.020
 8HJ  plan-2  C3  0.020
 8HJ  plan-2  O2  0.020
 8HJ  plan-2  H5  0.020
 8HJ  plan-2  H6  0.020
 8HJ  plan-2  H7  0.020

