# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 08:58:15 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-methyl-1~{H}-quinolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=O)c2ccccc2N1
#
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
 VFH  VFH  "2-methyl-quinolin-4(1H)-one"
  ligand  21  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 PERFECT
;

data_comp_VFH
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
 VFH  N   N  NR16  0  -0.743  -37.7860  41.5550  -2.0238
 VFH  C   C  CH3   0  -0.734  -39.4469  41.3653  -0.2635
 VFH  O   O  O     0  -0.481  -40.3928  43.1576  -4.6794
 VFH  C2  C  CR16  0  -0.519  -39.9609  42.3060  -2.5289
 VFH  C4  C  CR66  0  -0.116  -38.1890  42.4361  -4.2110
 VFH  C5  C  CR66  0   0.373  -37.3154  41.8739  -3.2712
 VFH  C6  C  CR16  0  -0.315  -35.9732  41.6381  -3.5999
 VFH  C3  C  CR6   0   0.431  -39.6000  42.6765  -3.8664
 VFH  C1  C  CR6   0   0.365  -39.0660  41.7624  -1.6536
 VFH  C9  C  CR16  0  -0.296  -37.6916  42.7601  -5.4797
 VFH  C8  C  CR16  0  -0.253  -36.3736  42.5320  -5.8035
 VFH  C7  C  CR16  0  -0.252  -35.5140  41.9663  -4.8543
 VFH  H1  H  HNR6  0   0.421  -37.1433  41.1520  -1.3574
 VFH  H2  H  HCH3  0   0.262  -38.6008  40.9820   0.3041
 VFH  H3  H  HCH3  0   0.271  -39.8589  42.2178   0.2746
 VFH  H4  H  HCH3  0   0.272  -40.2143  40.5925  -0.2901
 VFH  H5  H  HCR6  0   0.254  -40.9813  42.4581  -2.2010
 VFH  H6  H  HCR6  0   0.276  -35.3084  41.2008  -2.8651
 VFH  H7  H  HCR6  0   0.259  -38.3643  43.1960  -6.2064
 VFH  H8  H  HCR6  0   0.258  -36.0008  42.7879  -6.7862
 VFH  H9  H  HCR6  0   0.266  -34.4774  41.7831  -5.1050

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
 VFH  C8  C9  aromatic  1.376  0.020  1.376
 VFH  C8  C7  aromatic  1.400  0.020  1.400
 VFH  C9  C4  aromatic  1.401  0.020  1.401
 VFH  C7  C6  aromatic  1.376  0.020  1.376
 VFH  O   C3  double    1.233  0.020  1.233
 VFH  C4  C3  single    1.472  0.020  1.472
 VFH  C4  C5  aromatic  1.401  0.020  1.401
 VFH  C3  C2  single    1.434  0.020  1.434
 VFH  C6  C5  aromatic  1.402  0.020  1.402
 VFH  C5  N   single    1.371  0.020  1.371
 VFH  C2  C1  double    1.365  0.020  1.365
 VFH  N   C1  single    1.348  0.020  1.348
 VFH  C1  C   single    1.495  0.020  1.495
 VFH  N   H1  single    0.860  0.020  1.020
 VFH  C   H2  single    0.970  0.020  1.090
 VFH  C   H3  single    0.970  0.020  1.090
 VFH  C   H4  single    0.970  0.020  1.090
 VFH  C2  H5  single    0.930  0.020  1.080
 VFH  C6  H6  single    0.930  0.020  1.080
 VFH  C9  H7  single    0.930  0.020  1.080
 VFH  C8  H8  single    0.930  0.020  1.080
 VFH  C7  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
 VFH  H1  N   C1  118.97  3.000
 VFH  H1  N   C5  118.36  3.000
 VFH  C1  N   C5  122.67  3.000
 VFH  H4  C   H3  107.51  3.000
 VFH  H4  C   H2  108.09  3.000
 VFH  H3  C   H2  108.18  3.000
 VFH  H4  C   C1  110.19  3.000
 VFH  H3  C   C1  110.36  3.000
 VFH  H2  C   C1  112.36  3.000
 VFH  H5  C2  C1  118.68  3.000
 VFH  H5  C2  C3  118.91  3.000
 VFH  C1  C2  C3  122.41  3.000
 VFH  C9  C4  C3  120.96  3.000
 VFH  C3  C4  C5  120.41  3.000
 VFH  C9  C4  C5  118.62  3.000
 VFH  C6  C5  C4  120.48  3.000
 VFH  C6  C5  N   120.19  3.000
 VFH  C4  C5  N   119.33  3.000
 VFH  H6  C6  C7  120.67  3.000
 VFH  H6  C6  C5  119.77  3.000
 VFH  C7  C6  C5  119.56  3.000
 VFH  C4  C3  C2  114.66  3.000
 VFH  C2  C3  O   123.63  3.000
 VFH  C4  C3  O   121.71  3.000
 VFH  C2  C1  C   122.35  3.000
 VFH  C   C1  N   117.15  3.000
 VFH  C2  C1  N   120.51  3.000
 VFH  H7  C9  C8  120.28  3.000
 VFH  H7  C9  C4  118.73  3.000
 VFH  C8  C9  C4  120.99  3.000
 VFH  H8  C8  C7  119.99  3.000
 VFH  H8  C8  C9  120.30  3.000
 VFH  C7  C8  C9  119.70  3.000
 VFH  H9  C7  C8  119.97  3.000
 VFH  H9  C7  C6  119.39  3.000
 VFH  C8  C7  C6  120.64  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
 VFH  CONST_01  C7  C8  C9  C4     0.00   0.0  0
 VFH  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 VFH  CONST_03  C8  C9  C4  C5     0.00   0.0  0
 VFH  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 VFH  CONST_05  C9  C8  C7  C6     0.00   0.0  0
 VFH  CONST_06  C9  C4  C5  C6     0.00   0.0  0
 VFH  CONST_07  H6  C6  C5  N      0.00   0.0  0
 VFH  CONST_08  H8  C8  C9  C4   180.00   0.0  0
 VFH  CONST_09  H6  C6  C5  C4   180.00   0.0  0
 VFH  CONST_10  H7  C9  C4  C5   180.00   0.0  0
 VFH  CONST_11  H9  C7  C6  C5   180.00   0.0  0
 VFH  CONST_12  H8  C8  C7  C6   180.00   0.0  0
 VFH  CONST_13  H7  C9  C4  C3     0.00   0.0  0
 VFH  CONST_14  H9  C7  C8  C9   180.00   0.0  0
 VFH  CONST_15  H6  C6  C7  C8   180.00   0.0  0
 VFH  CONST_16  H7  C9  C8  C7   180.00   0.0  0
 VFH  Var_01    C3  C2  C1  N      0.19  30.0  1
 VFH  Var_02    C9  C4  C3  C2  -179.47  30.0  1
 VFH  Var_03    C5  C4  C3  C2     0.64  30.0  1
 VFH  Var_04    C5  N   C1  C2     0.21  30.0  1
 VFH  Var_05    C1  C2  C3  C4    -0.59  30.0  1
 VFH  Var_06    C1  N   C5  C4    -0.14  30.0  1
 VFH  Var_07    C1  N   C5  C6   179.88  30.0  1
 VFH  Var_08    C3  C2  C1  C   -179.44  30.0  1
 VFH  Var_09    C5  N   C1  C    179.86  30.0  1
 VFH  Var_10    C9  C4  C3  O      0.63  30.0  1
 VFH  Var_11    C5  C4  C3  O   -179.26  30.0  1
 VFH  Var_12    C1  C2  C3  O    179.30  30.0  1
 VFH  Var_13    H5  C2  C1  N    179.91  30.0  1
 VFH  Var_14    H1  N   C1  C2   179.96  30.0  1
 VFH  Var_15    H5  C2  C3  C4   179.70  30.0  1
 VFH  Var_16    H1  N   C5  C4  -179.90  30.0  1
 VFH  Var_17    H1  N   C5  C6     0.13  30.0  1
 VFH  Var_18    H2  C   C1  N      2.33  30.0  3
 VFH  Var_19    H3  C   C1  N    123.17  30.0  3
 VFH  Var_20    H4  C   C1  N   -118.26  30.0  3
 VFH  Var_21    H5  C2  C1  C      0.27  30.0  1
 VFH  Var_22    H1  N   C1  C     -0.39  30.0  1
 VFH  Var_23    H5  C2  C3  O     -0.41  30.0  1
 VFH  Var_24    H2  C   C1  C2  -178.02  30.0  3
 VFH  Var_25    H3  C   C1  C2   -57.19  30.0  3
 VFH  Var_26    H4  C   C1  C2    61.39  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
 VFH  plan-1  O   0.020
 VFH  plan-1  C2  0.020
 VFH  plan-1  C4  0.020
 VFH  plan-1  C3  0.020
 VFH  plan-2  N   0.020
 VFH  plan-2  C4  0.020
 VFH  plan-2  C5  0.020
 VFH  plan-2  C6  0.020
 VFH  plan-2  C3  0.020
 VFH  plan-2  C9  0.020
 VFH  plan-2  C8  0.020
 VFH  plan-2  C7  0.020
 VFH  plan-2  H6  0.020
 VFH  plan-2  H7  0.020
 VFH  plan-2  H8  0.020
 VFH  plan-2  H9  0.020
 VFH  plan-3  N   0.020
 VFH  plan-3  C5  0.020
 VFH  plan-3  C1  0.020
 VFH  plan-3  H1  0.020

