# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:28:02 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 1-methoxyquinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CON1C=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
 UJH  UJH  "1-methoxy-4-oxoquinoline"
  ligand  22  13  .  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_UJH
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
 UJH  C1  C  CR16  0  -0.249  29.2637  -10.2223  -12.0756
 UJH  C2  C  CR16  0  -0.249  28.1655  -10.8388  -12.6836
 UJH  O1  O  O     0  -0.465  31.8336   -7.9417  -14.4991
 UJH  C3  C  CR16  0  -0.303  27.9376  -10.7105  -14.0350
 UJH  C4  C  CR66  0   0.386  28.8259   -9.9525  -14.8104
 UJH  C5  C  CH3   0  -0.413  27.8499  -11.6557  -17.2848
 UJH  C6  C  CR16  0   0.033  29.4603   -9.0447  -16.9247
 UJH  C7  C  CR16  0  -0.519  30.5398   -8.4081  -16.4090
 UJH  C8  C  CR6   0   0.429  30.8640   -8.5001  -15.0097
 UJH  C9  C  CR66  0  -0.142  29.9310   -9.3190  -14.2167
 UJH  N   N  NR6   0  -0.272  28.6453   -9.7991  -16.1640
 UJH  O   O  O2    0  -0.370  27.5552  -10.3604  -16.7494
 UJH  C   C  CR16  0  -0.288  30.1276   -9.4720  -12.8387
 UJH  H1  H  HCR6  0   0.262  29.4283  -10.3333  -11.0125
 UJH  H2  H  HCR6  0   0.270  27.4781  -11.4246  -12.0877
 UJH  H3  H  HCR6  0   0.285  27.0773  -11.1857  -14.4835
 UJH  H4  H  HCH3  0   0.259  26.9081  -12.0238  -17.6840
 UJH  H5  H  HCH3  0   0.244  28.5842  -11.5915  -18.0896
 UJH  H6  H  HCH3  0   0.240  28.2068  -12.3375  -16.5113
 UJH  H7  H  HCR6  0   0.327  29.1950   -8.9827  -17.9719
 UJH  H8  H  HCR6  0   0.271  31.1608   -7.8165  -17.0668
 UJH  H9  H  HCR6  0   0.264  30.9785   -8.9853  -12.3811

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
 UJH  C5  O   single    1.432  0.020  1.432
 UJH  C6  C7  double    1.355  0.020  1.355
 UJH  C6  N   single    1.346  0.020  1.346
 UJH  O   N   single    1.359  0.020  1.359
 UJH  C7  C8  single    1.439  0.020  1.439
 UJH  N   C4  single    1.374  0.020  1.374
 UJH  C8  O1  double    1.230  0.020  1.230
 UJH  C8  C9  single    1.473  0.020  1.473
 UJH  C4  C9  aromatic  1.405  0.020  1.405
 UJH  C4  C3  aromatic  1.402  0.020  1.402
 UJH  C9  C   aromatic  1.400  0.020  1.400
 UJH  C3  C2  aromatic  1.376  0.020  1.376
 UJH  C   C1  aromatic  1.375  0.020  1.375
 UJH  C2  C1  aromatic  1.398  0.020  1.398
 UJH  C1  H1  single    0.930  0.020  1.080
 UJH  C2  H2  single    0.930  0.020  1.080
 UJH  C3  H3  single    0.930  0.020  1.080
 UJH  C5  H4  single    0.970  0.020  1.090
 UJH  C5  H5  single    0.970  0.020  1.090
 UJH  C5  H6  single    0.970  0.020  1.090
 UJH  C6  H7  single    0.930  0.020  1.080
 UJH  C7  H8  single    0.930  0.020  1.080
 UJH  C   H9  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
 UJH  H1  C1  C   120.38  3.000
 UJH  H1  C1  C2  120.11  3.000
 UJH  C   C1  C2  119.51  3.000
 UJH  H2  C2  C3  119.07  3.000
 UJH  H2  C2  C1  119.87  3.000
 UJH  C3  C2  C1  121.05  3.000
 UJH  H3  C3  C4  120.86  3.000
 UJH  H3  C3  C2  119.90  3.000
 UJH  C4  C3  C2  119.24  3.000
 UJH  N   C4  C9  117.98  3.000
 UJH  C9  C4  C3  120.56  3.000
 UJH  N   C4  C3  121.46  3.000
 UJH  H6  C5  H5  109.84  3.000
 UJH  H6  C5  H4  109.40  3.000
 UJH  H5  C5  H4  109.39  3.000
 UJH  H6  C5  O   111.55  3.000
 UJH  H5  C5  O   111.16  3.000
 UJH  H4  C5  O   105.38  3.000
 UJH  H7  C6  N   115.50  3.000
 UJH  H7  C6  C7  122.46  3.000
 UJH  N   C6  C7  122.04  3.000
 UJH  H8  C7  C8  119.82  3.000
 UJH  H8  C7  C6  118.90  3.000
 UJH  C8  C7  C6  121.29  3.000
 UJH  C9  C8  C7  114.60  3.000
 UJH  C9  C8  O1  121.88  3.000
 UJH  C7  C8  O1  123.52  3.000
 UJH  C   C9  C8  120.10  3.000
 UJH  C   C9  C4  118.48  3.000
 UJH  C8  C9  C4  121.41  3.000
 UJH  O   N   C6  118.28  3.000
 UJH  O   N   C4  118.93  3.000
 UJH  C6  N   C4  122.65  3.000
 UJH  N   O   C5  111.69  3.000
 UJH  H9  C   C9  118.53  3.000
 UJH  H9  C   C1  120.32  3.000
 UJH  C9  C   C1  121.15  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
 UJH  CONST_01  C4  C9  C   C1     0.00   0.0  0
 UJH  CONST_02  C4  C3  C2  C1     0.00   0.0  0
 UJH  CONST_03  C9  C4  C3  C2     0.00   0.0  0
 UJH  CONST_04  C9  C   C1  C2     0.00   0.0  0
 UJH  CONST_05  C   C9  C4  C3     0.00   0.0  0
 UJH  CONST_06  C   C1  C2  C3     0.00   0.0  0
 UJH  CONST_07  H3  C3  C2  C1   180.00   0.0  0
 UJH  CONST_08  H9  C   C1  C2   180.00   0.0  0
 UJH  CONST_09  H1  C1  C2  C3   180.00   0.0  0
 UJH  CONST_10  H9  C   C9  C4   180.00   0.0  0
 UJH  CONST_11  H2  C2  C3  C4   180.00   0.0  0
 UJH  CONST_12  H9  C   C9  C8     0.00   0.0  0
 UJH  CONST_13  H3  C3  C4  C9   180.00   0.0  0
 UJH  CONST_14  H1  C1  C   C9   180.00   0.0  0
 UJH  CONST_15  H3  C3  C4  N      0.00   0.0  0
 UJH  CONST_16  H2  C2  C1  C    180.00   0.0  0
 UJH  Var_01    C6  N   C4  C3   177.98  30.0  1
 UJH  Var_02    C7  C6  N   C4     1.66  30.0  1
 UJH  Var_03    C7  C8  C9  C4     0.31  30.0  1
 UJH  Var_04    C9  C8  C7  C6    -0.45  30.0  1
 UJH  Var_05    C9  C4  N   C6    -1.74  30.0  1
 UJH  Var_06    C   C9  C8  C7  -179.16  30.0  1
 UJH  Var_07    N   C6  C7  C8    -0.49  30.0  1
 UJH  Var_08    C6  C7  C8  O1   179.88  30.0  1
 UJH  Var_09    C4  C9  C8  O1   179.99  30.0  1
 UJH  Var_10    C   C9  C8  O1     0.51  30.0  1
 UJH  Var_11    O   N   C4  C3     2.21  30.0  1
 UJH  Var_12    O   N   C6  C7   177.46  30.0  1
 UJH  Var_13    O   N   C4  C9  -177.50  30.0  1
 UJH  Var_14    H7  C6  N   C4  -178.37  30.0  1
 UJH  Var_15    H7  C6  C7  C8   179.55  30.0  1
 UJH  Var_16    H8  C7  C8  C9   179.15  30.0  1
 UJH  Var_17    H8  C7  C6  N    179.91  30.0  1
 UJH  Var_18    C5  O   N   C4   -94.34  30.0  2
 UJH  Var_19    C6  N   O   C5    89.71  30.0  3
 UJH  Var_20    H8  C7  C8  O1    -0.52  30.0  1
 UJH  Var_21    H7  C6  N   O     -2.58  30.0  1
 UJH  Var_22    H4  C5  O   N    177.59  30.0  3
 UJH  Var_23    H5  C5  O   N    -64.01  30.0  3
 UJH  Var_24    H6  C5  O   N     58.97  30.0  3

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
 UJH  plan-1  O1  0.020
 UJH  plan-1  C7  0.020
 UJH  plan-1  C8  0.020
 UJH  plan-1  C9  0.020
 UJH  plan-2  C1  0.020
 UJH  plan-2  C2  0.020
 UJH  plan-2  C3  0.020
 UJH  plan-2  C4  0.020
 UJH  plan-2  C8  0.020
 UJH  plan-2  C9  0.020
 UJH  plan-2  N   0.020
 UJH  plan-2  C   0.020
 UJH  plan-2  H1  0.020
 UJH  plan-2  H2  0.020
 UJH  plan-2  H3  0.020
 UJH  plan-2  H9  0.020
 UJH  plan-3  C4  0.020
 UJH  plan-3  C6  0.020
 UJH  plan-3  N   0.020
 UJH  plan-3  O   0.020

