# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:40:02 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-methoxy-1-methyl-2~{H}-pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC=C(CN1C)C(N)=O
#
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
 8WO  8WO  6-methoxy-1-methyl-2~{H}-pyridine-3-carboxamide  ligand  24  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8WO
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
 8WO  C4   C  C1    0  -0.156  -0.5463  -1.3709  -0.0213
 8WO  C5   C  C1    0  -0.522   0.8648  -1.3640  -0.1640
 8WO  C2   C  CH2   0  -0.303  -0.5453   1.0557  -0.3084
 8WO  C3   C  C     0  -0.166  -1.2741  -0.2288  -0.0130
 8WO  C1   C  C     0   0.652   1.5134  -0.1613  -0.0050
 8WO  C6   C  C     0   0.470  -2.7288  -0.2856   0.1615
 8WO  C7   C  CH3   0  -0.432   3.6576  -1.1604   0.0126
 8WO  N1   N  NT    0  -0.493   0.8267   0.9888   0.1770
 8WO  N2   N  NH2   0  -0.835  -3.4035   0.8745  -0.0202
 8WO  O1   O  O     0  -0.515  -3.3234  -1.3214   0.4623
 8WO  O2   O  O2    0  -0.451   2.8288  -0.0081   0.0522
 8WO  H1   H  H     0   0.252  -1.0460  -2.3241   0.1039
 8WO  H2   H  H     0   0.268   1.4131  -2.2871  -0.2647
 8WO  H3   H  HCH2  0   0.230  -0.5572   1.2918  -1.3865
 8WO  H4   H  HCH3  0   0.248   0.8125   2.9482   0.8321
 8WO  H5   H  HCH3  0   0.260   2.3824   2.1699   0.9631
 8WO  H6   H  HCH3  0   0.235   1.7885   2.7030  -0.6187
 8WO  H7   H  HCH3  0   0.266   4.6781  -0.8013   0.1089
 8WO  H8   H  HCH3  0   0.240   3.4355  -1.8415   0.8356
 8WO  H9   H  HCH3  0   0.239   3.5541  -1.6936  -0.9339
 8WO  H10  H  HNH2  0   0.405  -2.9857   1.6849  -0.4422
 8WO  H11  H  HNH2  0   0.394  -4.4097   0.8567  -0.0024
 8WO  H12  H  HCH2  0   0.242  -1.0102   1.9036   0.1986
 8WO  C8   C  CH3   0  -0.528   1.4981   2.2607   0.3392

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
 8WO  C8  N1   single  1.447  0.020  1.447
 8WO  N1  C2   single  1.457  0.020  1.457
 8WO  N1  C1   single  1.352  0.020  1.352
 8WO  C2  C3   single  1.506  0.020  1.506
 8WO  N2  C6   single  1.354  0.020  1.354
 8WO  O2  C1   single  1.326  0.020  1.326
 8WO  O2  C7   single  1.420  0.020  1.420
 8WO  C1  C5   double  1.376  0.020  1.376
 8WO  C3  C6   single  1.466  0.020  1.466
 8WO  C3  C4   double  1.354  0.020  1.354
 8WO  C6  O1   double  1.232  0.020  1.232
 8WO  C5  C4   single  1.418  0.020  1.418
 8WO  C4  H1   single  0.930  0.020  1.080
 8WO  C5  H2   single  0.930  0.020  1.080
 8WO  C2  H3   single  0.970  0.020  1.090
 8WO  C8  H4   single  0.970  0.020  1.090
 8WO  C8  H5   single  0.970  0.020  1.090
 8WO  C8  H6   single  0.970  0.020  1.090
 8WO  C7  H7   single  0.970  0.020  1.090
 8WO  C7  H8   single  0.970  0.020  1.090
 8WO  C7  H9   single  0.970  0.020  1.090
 8WO  N2  H10  single  0.860  0.020  1.020
 8WO  N2  H11  single  0.860  0.020  1.020
 8WO  C2  H12  single  0.970  0.020  1.090

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
 8WO  H1   C4  C3   119.56  3.000
 8WO  H1   C4  C5   118.34  3.000
 8WO  C3   C4  C5   122.09  3.000
 8WO  H2   C5  C1   121.30  3.000
 8WO  H2   C5  C4   120.74  3.000
 8WO  C1   C5  C4   117.50  3.000
 8WO  H12  C2  H3   106.43  3.000
 8WO  H12  C2  N1   106.37  3.000
 8WO  H3   C2  N1   110.21  3.000
 8WO  H12  C2  C3   111.42  3.000
 8WO  H3   C2  C3   111.65  3.000
 8WO  N1   C2  C3   110.56  3.000
 8WO  C6   C3  C2   122.44  3.000
 8WO  C6   C3  C4   120.08  3.000
 8WO  C2   C3  C4   117.26  3.000
 8WO  O2   C1  N1   113.58  3.000
 8WO  O2   C1  C5   125.02  3.000
 8WO  N1   C1  C5   121.32  3.000
 8WO  O1   C6  N2   120.85  3.000
 8WO  O1   C6  C3   122.72  3.000
 8WO  N2   C6  C3   116.43  3.000
 8WO  H9   C7  H8   109.27  3.000
 8WO  H9   C7  H7   109.12  3.000
 8WO  H8   C7  H7   109.31  3.000
 8WO  H9   C7  O2   111.43  3.000
 8WO  H8   C7  O2   111.51  3.000
 8WO  H7   C7  O2   106.12  3.000
 8WO  C8   N1  C1   121.81  3.000
 8WO  C1   N1  C2   118.20  3.000
 8WO  C8   N1  C2   115.71  3.000
 8WO  H11  N2  H10  115.94  3.000
 8WO  H11  N2  C6   118.72  3.000
 8WO  H10  N2  C6   122.70  3.000
 8WO  C7   O2  C1   118.96  3.000
 8WO  H6   C8  H5   108.69  3.000
 8WO  H6   C8  H4   107.95  3.000
 8WO  H5   C8  H4   107.79  3.000
 8WO  H6   C8  N1   112.34  3.000
 8WO  H5   C8  N1   111.63  3.000
 8WO  H4   C8  N1   108.27  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
 8WO  CONST_01  H10  N2  C6  C3     0.00   0.0  0
 8WO  CONST_02  H11  N2  C6  C3   180.00   0.0  0
 8WO  Var_01    N1   C2  C3  C4   -32.30  30.0  1
 8WO  Var_02    N1   C1  C5  C4    -5.02  30.0  1
 8WO  Var_03    C2   N1  C1  C5   -23.94  30.0  1
 8WO  Var_04    C2   C3  C4  C5     6.34  30.0  1
 8WO  Var_05    C1   C5  C4  C3    13.80  30.0  1
 8WO  Var_06    N2   C6  C3  C4  -171.42  30.0  2
 8WO  Var_07    N1   C1  O2  C7   173.65  30.0  3
 8WO  Var_08    H4   C8  N1  C2    44.80  30.0  3
 8WO  Var_09    H7   C7  O2  C1  -177.95  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
 8WO  plan-1  C3   0.020
 8WO  plan-1  C6   0.020
 8WO  plan-1  N2   0.020
 8WO  plan-1  O1   0.020
 8WO  plan-1  H10  0.020
 8WO  plan-1  H11  0.020
 8WO  plan-2  C2   0.020
 8WO  plan-2  C1   0.020
 8WO  plan-2  N1   0.020
 8WO  plan-2  C8   0.020

