# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:55:01 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)C2=CN(C)C(=O)C=C2
#
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
 NUH  NUH  5-(3-methoxyphenyl)-1-methyl-pyridin-2-one  ligand  29  16  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NUH
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
 NUH  C4   C  CR16  0  -0.397   3.4220   1.0230   0.2745
 NUH  C5   C  CR16  0  -0.225   2.4386   1.9691   0.5419
 NUH  C6   C  CR16  0  -0.345   1.0952   1.6433   0.5032
 NUH  C7   C  CR6   0   0.116   0.7043   0.3401   0.1773
 NUH  C8   C  CR16  0  -0.422   1.6840  -0.6086  -0.0919
 NUH  C10  C  CR16  0  -0.149  -1.1817  -1.3203   0.5011
 NUH  C15  C  CH3   0  -0.520  -3.9332   1.5283  -0.8684
 NUH  C1   C  CH3   0  -0.437   5.2842  -0.9985  -0.3032
 NUH  C3   C  CR6   0   0.409   3.0388  -0.2778  -0.0419
 NUH  C9   C  CR6   0  -0.061  -0.7192  -0.0340   0.1179
 NUH  C11  C  CR16  0  -0.451  -2.4979  -1.6418   0.4354
 NUH  C12  C  CR6   0   0.562  -3.4853  -0.7064  -0.0275
 NUH  O13  O  O     0  -0.515  -4.6891  -0.9326  -0.1175
 NUH  N14  N  NR6   0  -0.503  -2.9794   0.5374  -0.3892
 NUH  C16  C  CR16  0   0.016  -1.6644   0.8461  -0.3208
 NUH  H1   H  HCR6  0   0.279   4.4624   1.3140   0.3220
 NUH  H2   H  HCR6  0   0.261   2.7370   2.9770   0.7998
 NUH  H3   H  HCR6  0   0.250   0.3540   2.3935   0.7470
 NUH  H4   H  HCR6  0   0.259   1.4085  -1.6193  -0.3691
 NUH  H5   H  HCR6  0   0.272  -0.4752  -2.0550   0.8681
 NUH  H6   H  HCH3  0   0.262  -4.6978   1.7130  -0.1172
 NUH  H7   H  HCH3  0   0.259  -3.4088   2.4565  -1.0722
 NUH  H8   H  HCH3  0   0.262  -4.4154   1.1863  -1.7820
 NUH  H9   H  HCH3  0   0.260   5.7878  -1.9234  -0.5734
 NUH  H10  H  HCH3  0   0.229   5.5576  -0.2256  -1.0260
 NUH  H11  H  HCH3  0   0.229   5.6247  -0.6898   0.6885
 NUH  H12  H  HCR6  0   0.274  -2.8480  -2.6185   0.7400
 NUH  H13  H  HCR6  0   0.303  -1.4016   1.8383  -0.6597
 NUH  O2   O  O2    0  -0.473   3.8980  -1.2752  -0.3244

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
 NUH  C11  C10  double    1.356  0.020  1.356
 NUH  C11  C12  single    1.437  0.020  1.437
 NUH  O13  C12  double    1.228  0.020  1.228
 NUH  C10  C9   single    1.420  0.020  1.420
 NUH  C12  N14  single    1.391  0.020  1.391
 NUH  C6   C5   aromatic  1.383  0.020  1.383
 NUH  C6   C7   aromatic  1.399  0.020  1.399
 NUH  C9   C7   single    1.473  0.020  1.473
 NUH  C9   C16  double    1.364  0.020  1.364
 NUH  C5   C4   aromatic  1.391  0.020  1.391
 NUH  N14  C16  single    1.352  0.020  1.352
 NUH  N14  C15  single    1.456  0.020  1.456
 NUH  C7   C8   aromatic  1.390  0.020  1.390
 NUH  C4   C3   aromatic  1.392  0.020  1.392
 NUH  C8   C3   aromatic  1.396  0.020  1.396
 NUH  C3   O2   single    1.346  0.020  1.346
 NUH  O2   C1   single    1.414  0.020  1.414
 NUH  C4   H1   single    0.930  0.020  1.080
 NUH  C5   H2   single    0.930  0.020  1.080
 NUH  C6   H3   single    0.930  0.020  1.080
 NUH  C8   H4   single    0.930  0.020  1.080
 NUH  C10  H5   single    0.930  0.020  1.080
 NUH  C15  H6   single    0.970  0.020  1.090
 NUH  C15  H7   single    0.970  0.020  1.090
 NUH  C15  H8   single    0.970  0.020  1.090
 NUH  C1   H9   single    0.970  0.020  1.090
 NUH  C1   H10  single    0.970  0.020  1.090
 NUH  C1   H11  single    0.970  0.020  1.090
 NUH  C11  H12  single    0.930  0.020  1.080
 NUH  C16  H13  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
 NUH  H1   C4   C3   121.74  3.000
 NUH  H1   C4   C5   119.27  3.000
 NUH  C3   C4   C5   118.99  3.000
 NUH  H2   C5   C6   119.59  3.000
 NUH  H2   C5   C4   118.98  3.000
 NUH  C6   C5   C4   121.42  3.000
 NUH  H3   C6   C7   120.44  3.000
 NUH  H3   C6   C5   119.72  3.000
 NUH  C7   C6   C5   119.83  3.000
 NUH  C9   C7   C8   120.00  3.000
 NUH  C8   C7   C6   118.94  3.000
 NUH  C9   C7   C6   121.06  3.000
 NUH  H4   C8   C3   118.50  3.000
 NUH  H4   C8   C7   120.46  3.000
 NUH  C3   C8   C7   121.03  3.000
 NUH  H5   C10  C11  119.24  3.000
 NUH  H5   C10  C9   119.57  3.000
 NUH  C11  C10  C9   121.18  3.000
 NUH  H8   C15  H7   108.98  3.000
 NUH  H8   C15  H6   108.77  3.000
 NUH  H7   C15  H6   108.91  3.000
 NUH  H8   C15  N14  110.65  3.000
 NUH  H7   C15  N14  109.09  3.000
 NUH  H6   C15  N14  110.40  3.000
 NUH  H11  C1   H10  108.81  3.000
 NUH  H11  C1   H9   108.75  3.000
 NUH  H10  C1   H9   108.75  3.000
 NUH  H11  C1   O2   111.98  3.000
 NUH  H10  C1   O2   111.95  3.000
 NUH  H9   C1   O2   106.49  3.000
 NUH  O2   C3   C8   115.87  3.000
 NUH  O2   C3   C4   124.34  3.000
 NUH  C8   C3   C4   119.78  3.000
 NUH  C16  C9   C10  116.47  3.000
 NUH  C16  C9   C7   121.25  3.000
 NUH  C10  C9   C7   122.28  3.000
 NUH  H12  C11  C12  117.15  3.000
 NUH  H12  C11  C10  120.97  3.000
 NUH  C12  C11  C10  121.88  3.000
 NUH  N14  C12  O13  120.15  3.000
 NUH  N14  C12  C11  114.59  3.000
 NUH  O13  C12  C11  125.26  3.000
 NUH  C16  N14  C12  123.01  3.000
 NUH  C16  N14  C15  119.88  3.000
 NUH  C12  N14  C15  117.12  3.000
 NUH  H13  C16  N14  115.47  3.000
 NUH  H13  C16  C9   121.65  3.000
 NUH  N14  C16  C9   122.87  3.000
 NUH  C3   O2   C1   118.53  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
 NUH  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 NUH  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 NUH  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 NUH  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 NUH  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 NUH  CONST_06  C3   C8   C7   C6      0.00   0.0  0
 NUH  CONST_07  C9   C7   C6   C5    180.00   0.0  0
 NUH  CONST_08  C9   C7   C8   C3    180.00   0.0  0
 NUH  CONST_09  C16  N14  C12  C11     0.00   0.0  0
 NUH  CONST_10  O2   C3   C4   C5    180.00   0.0  0
 NUH  CONST_11  O2   C3   C8   C7    180.00   0.0  0
 NUH  CONST_12  C11  C12  N14  C15   180.00   0.0  0
 NUH  CONST_13  C16  N14  C12  O13   180.00   0.0  0
 NUH  CONST_14  H3   C6   C5   C4    180.00   0.0  0
 NUH  CONST_15  H4   C8   C3   C4    180.00   0.0  0
 NUH  CONST_16  H1   C4   C5   C6    180.00   0.0  0
 NUH  CONST_17  H2   C5   C6   C7    180.00   0.0  0
 NUH  CONST_18  O13  C12  N14  C15     0.00   0.0  0
 NUH  Var_01    C10  C9   C7   C6   -145.46  30.0  2
 NUH  Var_02    H6   C15  N14  C12    57.98  30.0  3
 NUH  Var_03    H9   C1   O2   C3   -179.02  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
 NUH  plan-1  C4   0.020
 NUH  plan-1  C5   0.020
 NUH  plan-1  C6   0.020
 NUH  plan-1  C7   0.020
 NUH  plan-1  C8   0.020
 NUH  plan-1  C3   0.020
 NUH  plan-1  C9   0.020
 NUH  plan-1  H1   0.020
 NUH  plan-1  H2   0.020
 NUH  plan-1  H3   0.020
 NUH  plan-1  H4   0.020
 NUH  plan-1  O2   0.020
 NUH  plan-2  C7   0.020
 NUH  plan-2  C10  0.020
 NUH  plan-2  C15  0.020
 NUH  plan-2  C9   0.020
 NUH  plan-2  C11  0.020
 NUH  plan-2  C12  0.020
 NUH  plan-2  O13  0.020
 NUH  plan-2  N14  0.020
 NUH  plan-2  C16  0.020
 NUH  plan-2  H5   0.020
 NUH  plan-2  H12  0.020
 NUH  plan-2  H13  0.020

