# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:46:54 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 1-oxidanylquinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C=CC(=O)c2ccccc12
#
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
 UK5  UK5  "1-oxidanylquinolin-4-one"
  ligand  19  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UK5
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
 UK5  C2  C  CR66  0  -0.146  28.8859  -10.5277  -13.4247
 UK5  C3  C  CR16  0  -0.288  29.2609  -10.1264  -12.1367
 UK5  C4  C  CR16  0  -0.249  28.7966  -10.7861  -11.0225
 UK5  C5  C  CR16  0  -0.248  27.9337  -11.8755  -11.1763
 UK5  C6  C  CR6   0   0.429  29.3915   -9.8008  -14.6020
 UK5  O1  O  O     0  -0.465  30.1476   -8.8363  -14.4966
 UK5  C7  C  CR16  0  -0.520  28.9235  -10.3099  -15.8641
 UK5  C8  C  CR16  0   0.035  28.0901  -11.3768  -15.9291
 UK5  N   N  NR6   0  -0.272  27.6662  -12.0212  -14.8262
 UK5  O   O  OH1   0  -0.523  26.7726  -13.0339  -14.9777
 UK5  C1  C  CR66  0   0.395  28.0212  -11.6277  -13.5583
 UK5  C   C  CR16  0  -0.308  27.5418  -12.2997  -12.4257
 UK5  H1  H  HCR6  0   0.264  29.9269   -9.2802  -12.0321
 UK5  H2  H  HCR6  0   0.262  29.0939  -10.4657  -10.0332
 UK5  H3  H  HCR6  0   0.269  27.5619  -12.3957  -10.3034
 UK5  H4  H  HCR6  0   0.271  29.2361   -9.8359  -16.7839
 UK5  H5  H  HCR6  0   0.324  27.7234  -11.7715  -16.8667
 UK5  H6  H  HOH1  0   0.491  27.2873  -13.8549  -15.0249
 UK5  H7  H  HCR6  0   0.280  26.8707  -13.1402  -12.5258

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
 UK5  C8  C7  double    1.355  0.020  1.355
 UK5  C8  N   single    1.346  0.020  1.346
 UK5  C7  C6  single    1.439  0.020  1.439
 UK5  O   N   single    1.359  0.020  1.359
 UK5  N   C1  single    1.374  0.020  1.374
 UK5  C6  O1  double    1.230  0.020  1.230
 UK5  C6  C2  single    1.473  0.020  1.473
 UK5  C1  C2  aromatic  1.406  0.020  1.406
 UK5  C1  C   aromatic  1.401  0.020  1.401
 UK5  C2  C3  aromatic  1.400  0.020  1.400
 UK5  C   C5  aromatic  1.377  0.020  1.377
 UK5  C3  C4  aromatic  1.376  0.020  1.376
 UK5  C5  C4  aromatic  1.398  0.020  1.398
 UK5  C3  H1  single    0.930  0.020  1.080
 UK5  C4  H2  single    0.930  0.020  1.080
 UK5  C5  H3  single    0.930  0.020  1.080
 UK5  C7  H4  single    0.930  0.020  1.080
 UK5  C8  H5  single    0.930  0.020  1.080
 UK5  O   H6  single    0.850  0.020  0.980
 UK5  C   H7  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
 UK5  C1  C2  C6  121.43  3.000
 UK5  C1  C2  C3  118.46  3.000
 UK5  C6  C2  C3  120.12  3.000
 UK5  H1  C3  C4  120.31  3.000
 UK5  H1  C3  C2  118.55  3.000
 UK5  C4  C3  C2  121.14  3.000
 UK5  H2  C4  C5  120.07  3.000
 UK5  H2  C4  C3  120.40  3.000
 UK5  C5  C4  C3  119.53  3.000
 UK5  H3  C5  C   119.09  3.000
 UK5  H3  C5  C4  119.87  3.000
 UK5  C   C5  C4  121.04  3.000
 UK5  C7  C6  O1  123.54  3.000
 UK5  O1  C6  C2  121.96  3.000
 UK5  C7  C6  C2  114.50  3.000
 UK5  H4  C7  C8  118.83  3.000
 UK5  H4  C7  C6  119.80  3.000
 UK5  C8  C7  C6  121.36  3.000
 UK5  H5  C8  N   115.40  3.000
 UK5  H5  C8  C7  122.51  3.000
 UK5  N   C8  C7  122.09  3.000
 UK5  C1  N   O   119.08  3.000
 UK5  C1  N   C8  122.52  3.000
 UK5  O   N   C8  118.20  3.000
 UK5  H6  O   N   106.69  3.000
 UK5  C   C1  N   121.33  3.000
 UK5  C   C1  C2  120.59  3.000
 UK5  N   C1  C2  118.08  3.000
 UK5  H7  C   C1  120.71  3.000
 UK5  H7  C   C5  120.06  3.000
 UK5  C1  C   C5  119.23  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
 UK5  CONST_01  C5  C   C1  C2     0.00   0.0  0
 UK5  CONST_02  C5  C4  C3  C2     0.00   0.0  0
 UK5  CONST_03  C   C1  C2  C3     0.00   0.0  0
 UK5  CONST_04  C   C5  C4  C3     0.00   0.0  0
 UK5  CONST_05  C1  C2  C3  C4     0.00   0.0  0
 UK5  CONST_06  C1  C   C5  C4     0.00   0.0  0
 UK5  CONST_07  H7  C   C1  C2   180.00   0.0  0
 UK5  CONST_08  H2  C4  C3  C2   180.00   0.0  0
 UK5  CONST_09  H3  C5  C4  C3   180.00   0.0  0
 UK5  CONST_10  H7  C   C5  C4   180.00   0.0  0
 UK5  CONST_11  H1  C3  C4  C5   180.00   0.0  0
 UK5  CONST_12  H1  C3  C2  C6     0.00   0.0  0
 UK5  CONST_13  H7  C   C1  N      0.00   0.0  0
 UK5  CONST_14  H1  C3  C2  C1   180.00   0.0  0
 UK5  CONST_15  H3  C5  C   C1   180.00   0.0  0
 UK5  CONST_16  H2  C4  C5  C    180.00   0.0  0
 UK5  Var_01    C8  C7  C6  C2    -0.26  30.0  1
 UK5  Var_02    C8  N   C1  C2    -1.52  30.0  1
 UK5  Var_03    C7  C6  C2  C3  -179.63  30.0  1
 UK5  Var_04    N   C8  C7  C6    -0.55  30.0  1
 UK5  Var_05    C1  N   C8  C7     1.51  30.0  1
 UK5  Var_06    C1  C2  C6  C7     0.19  30.0  1
 UK5  Var_07    C   C1  N   C8   178.60  30.0  1
 UK5  Var_08    O   N   C1  C2  -176.33  30.0  1
 UK5  Var_09    O1  C6  C2  C3     0.12  30.0  1
 UK5  Var_10    C8  C7  C6  O1   179.99  30.0  1
 UK5  Var_11    C1  C2  C6  O1   179.94  30.0  1
 UK5  Var_12    O   N   C8  C7   176.36  30.0  1
 UK5  Var_13    C   C1  N   O      3.79  30.0  1
 UK5  Var_14    H4  C7  C6  C2   179.58  30.0  1
 UK5  Var_15    H5  C8  C7  C6   179.69  30.0  1
 UK5  Var_16    H4  C7  C8  N    179.60  30.0  1
 UK5  Var_17    H5  C8  N   C1  -178.72  30.0  1
 UK5  Var_18    H4  C7  C6  O1    -0.16  30.0  1
 UK5  Var_19    H5  C8  N   O     -3.87  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
 UK5  plan-1  C2  0.020
 UK5  plan-1  C6  0.020
 UK5  plan-1  O1  0.020
 UK5  plan-1  C7  0.020
 UK5  plan-2  C2  0.020
 UK5  plan-2  C3  0.020
 UK5  plan-2  C4  0.020
 UK5  plan-2  C5  0.020
 UK5  plan-2  C6  0.020
 UK5  plan-2  N   0.020
 UK5  plan-2  C1  0.020
 UK5  plan-2  C   0.020
 UK5  plan-2  H1  0.020
 UK5  plan-2  H2  0.020
 UK5  plan-2  H3  0.020
 UK5  plan-2  H7  0.020
 UK5  plan-3  C8  0.020
 UK5  plan-3  N   0.020
 UK5  plan-3  O   0.020
 UK5  plan-3  C1  0.020

