# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:28:29 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-amino-1,6-dimethylpyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=CC=C(N)C1=O)C
#
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
 UVV  UVV  3-amino-1,6-dimethylpyridin-2(1H)-one  ligand  20  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UVV
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
 UVV  N1   N  NR6   0  -0.546  -21.1885  12.2586  25.8916
 UVV  C4   C  CR6   0   0.116  -19.2547  13.6634  25.5683
 UVV  C5   C  CR6   0   0.520  -20.1606  12.6482  25.0626
 UVV  C6   C  CH3   0  -0.542  -22.0730  11.2425  25.3325
 UVV  N    N  NH2   0  -0.842  -18.2816  14.0919  24.6907
 UVV  O    O  O     0  -0.529  -20.0248  12.1439  23.9447
 UVV  C1   C  CR6   0   0.357  -21.3792  12.7641  27.1598
 UVV  C2   C  CR16  0  -0.408  -20.5124  13.7012  27.6232
 UVV  C3   C  CR16  0  -0.217  -19.4382  14.1549  26.8260
 UVV  H1   H  HCH3  0   0.274  -22.8987  11.0481  26.0045
 UVV  H2   H  HCH3  0   0.258  -22.4797  11.5765  24.3805
 UVV  H3   H  HCH3  0   0.257  -21.5326  10.3114  25.1707
 UVV  H4   H  HNH2  0   0.376  -17.4905  14.5448  25.1200
 UVV  H5   H  HNH2  0   0.373  -17.9990  13.4040  24.0101
 UVV  H6   H  HCH3  0   0.269  -22.4942  12.7672  28.9588
 UVV  H7   H  HCH3  0   0.258  -23.4893  12.4894  27.5371
 UVV  H8   H  HCH3  0   0.257  -22.4737  11.1967  28.1688
 UVV  H9   H  HCR6  0   0.261  -20.6495  14.0986  28.6183
 UVV  H10  H  HCR6  0   0.263  -18.7611  14.9023  27.2228
 UVV  C    C  CH3   0  -0.755  -22.5202  12.2725  27.9906

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
 UVV  O   C5   double  1.234  0.020  1.234
 UVV  N   C4   single  1.379  0.020  1.379
 UVV  C5  C4   single  1.452  0.020  1.452
 UVV  C5  N1   single  1.377  0.020  1.377
 UVV  C6  N1   single  1.458  0.020  1.458
 UVV  C4  C3   double  1.363  0.020  1.363
 UVV  N1  C1   single  1.378  0.020  1.378
 UVV  C3  C2   single  1.413  0.020  1.413
 UVV  C1  C2   double  1.358  0.020  1.358
 UVV  C1  C    single  1.495  0.020  1.495
 UVV  C6  H1   single  0.970  0.020  1.090
 UVV  C6  H2   single  0.970  0.020  1.090
 UVV  C6  H3   single  0.970  0.020  1.090
 UVV  N   H4   single  0.890  0.020  1.040
 UVV  N   H5   single  0.890  0.020  1.040
 UVV  C   H6   single  0.970  0.020  1.090
 UVV  C   H7   single  0.970  0.020  1.090
 UVV  C   H8   single  0.970  0.020  1.090
 UVV  C2  H9   single  0.930  0.020  1.080
 UVV  C3  H10  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
 UVV  C1   N1  C6  121.62  3.000
 UVV  C1   N1  C5  123.60  3.000
 UVV  C6   N1  C5  114.78  3.000
 UVV  C3   C4  N   124.78  3.000
 UVV  C3   C4  C5  119.32  3.000
 UVV  N    C4  C5  115.85  3.000
 UVV  O    C5  C4  122.20  3.000
 UVV  C4   C5  N1  117.00  3.000
 UVV  O    C5  N1  120.80  3.000
 UVV  H3   C6  H2  108.55  3.000
 UVV  H3   C6  H1  108.50  3.000
 UVV  H2   C6  H1  108.26  3.000
 UVV  H3   C6  N1  110.60  3.000
 UVV  H2   C6  N1  110.38  3.000
 UVV  H1   C6  N1  110.48  3.000
 UVV  H5   N   H4  111.98  3.000
 UVV  H5   N   C4  114.55  3.000
 UVV  H4   N   C4  115.00  3.000
 UVV  C2   C1  C   121.64  3.000
 UVV  C    C1  N1  119.76  3.000
 UVV  C2   C1  N1  118.60  3.000
 UVV  H9   C2  C3  119.89  3.000
 UVV  H9   C2  C1  119.15  3.000
 UVV  C3   C2  C1  120.96  3.000
 UVV  H10  C3  C2  119.34  3.000
 UVV  H10  C3  C4  120.17  3.000
 UVV  C2   C3  C4  120.49  3.000
 UVV  H8   C   H7  107.55  3.000
 UVV  H8   C   H6  107.57  3.000
 UVV  H7   C   H6  107.50  3.000
 UVV  H8   C   C1  112.48  3.000
 UVV  H7   C   C1  112.42  3.000
 UVV  H6   C   C1  109.09  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
 UVV  CONST_01  C1  N1  C5  C4     0.00   0.0  0
 UVV  CONST_02  C6  N1  C5  C4   180.00   0.0  0
 UVV  CONST_03  C1  N1  C5  O    180.00   0.0  0
 UVV  CONST_04  O   C5  N1  C6     0.00   0.0  0
 UVV  Var_01    H6  C   C1  N1   178.79  30.0  3
 UVV  Var_02    H4  N   C4  C5  -160.43  30.0  2
 UVV  Var_03    H1  C6  N1  C5  -175.32  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
 UVV  plan-1  N1   0.020
 UVV  plan-1  C4   0.020
 UVV  plan-1  C5   0.020
 UVV  plan-1  C6   0.020
 UVV  plan-1  N    0.020
 UVV  plan-1  O    0.020
 UVV  plan-1  C1   0.020
 UVV  plan-1  C2   0.020
 UVV  plan-1  C3   0.020
 UVV  plan-1  H9   0.020
 UVV  plan-1  H10  0.020
 UVV  plan-1  C    0.020

