# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:18:58 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 6-methylpyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cn1)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
 8EJ  8EJ  6-methylpyridine-3-carboxamide  ligand  18  10  .  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_8EJ
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
 8EJ  N1  N  N     0  -0.421  -1.4397   1.1763   0.1182
 8EJ  C4  C  CR16  0  -0.144  -0.0554  -1.2168   0.0097
 8EJ  C5  C  CR6   0  -0.137   0.6394  -0.0139   0.0767
 8EJ  C6  C  CR16  0  -0.085  -0.1160   1.1531   0.1383
 8EJ  C7  C  C     0   0.489   2.1315  -0.0359   0.1296
 8EJ  C2  C  CR6   0   0.247  -2.1033   0.0243   0.0304
 8EJ  C3  C  CR16  0  -0.330  -1.4362  -1.1981  -0.0226
 8EJ  N2  N  NH2   0  -0.813   2.7566   1.0961  -0.2246
 8EJ  O1  O  O     0  -0.479   2.7276  -1.0427   0.4867
 8EJ  H1  H  HCR6  0   0.275   0.4798  -2.1567  -0.0253
 8EJ  H2  H  HCR6  0   0.262   0.3638   2.1224   0.2322
 8EJ  H3  H  HCH3  0   0.258  -3.9259   0.4959  -0.9813
 8EJ  H4  H  HCH3  0   0.247  -4.0542  -0.8774   0.1166
 8EJ  H5  H  HCH3  0   0.254  -3.9754   0.7718   0.7520
 8EJ  H6  H  HCR6  0   0.271  -1.9983  -2.1203  -0.0858
 8EJ  H7  H  HNH2  0   0.414   2.2784   1.8690  -0.6529
 8EJ  H8  H  HNH2  0   0.407   3.7632   1.1300  -0.2219
 8EJ  C1  C  CH3   0  -0.714  -3.5967   0.1007  -0.0185

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
 8EJ  C1  C2  single    1.496  0.020  1.496
 8EJ  N1  C2  aromatic  1.332  0.020  1.332
 8EJ  N1  C6  aromatic  1.324  0.020  1.324
 8EJ  C2  C3  aromatic  1.394  0.020  1.394
 8EJ  C6  C5  aromatic  1.391  0.020  1.391
 8EJ  C3  C4  aromatic  1.381  0.020  1.381
 8EJ  C5  C4  aromatic  1.391  0.020  1.391
 8EJ  C5  C7  single    1.493  0.020  1.493
 8EJ  N2  C7  single    1.341  0.020  1.341
 8EJ  C7  O1  double    1.223  0.020  1.223
 8EJ  C4  H1  single    0.930  0.020  1.080
 8EJ  C6  H2  single    0.930  0.020  1.080
 8EJ  C1  H3  single    0.970  0.020  1.090
 8EJ  C1  H4  single    0.970  0.020  1.090
 8EJ  C1  H5  single    0.970  0.020  1.090
 8EJ  C3  H6  single    0.930  0.020  1.080
 8EJ  N2  H7  single    0.860  0.020  1.020
 8EJ  N2  H8  single    0.860  0.020  1.020

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
 8EJ  C2  N1  C6  118.94  3.000
 8EJ  H1  C4  C3  120.36  3.000
 8EJ  H1  C4  C5  120.38  3.000
 8EJ  C3  C4  C5  119.26  3.000
 8EJ  C7  C5  C6  123.59  3.000
 8EJ  C7  C5  C4  119.22  3.000
 8EJ  C6  C5  C4  117.15  3.000
 8EJ  H2  C6  C5  120.85  3.000
 8EJ  H2  C6  N1  115.31  3.000
 8EJ  C5  C6  N1  123.83  3.000
 8EJ  O1  C7  N2  123.01  3.000
 8EJ  O1  C7  C5  120.63  3.000
 8EJ  N2  C7  C5  116.36  3.000
 8EJ  C3  C2  C1  121.43  3.000
 8EJ  C3  C2  N1  121.50  3.000
 8EJ  C1  C2  N1  117.08  3.000
 8EJ  H6  C3  C2  120.08  3.000
 8EJ  H6  C3  C4  120.60  3.000
 8EJ  C2  C3  C4  119.31  3.000
 8EJ  H8  N2  H7  116.80  3.000
 8EJ  H8  N2  C7  119.59  3.000
 8EJ  H7  N2  C7  122.70  3.000
 8EJ  H5  C1  H4  108.64  3.000
 8EJ  H5  C1  H3  107.21  3.000
 8EJ  H4  C1  H3  107.94  3.000
 8EJ  H5  C1  C2  110.81  3.000
 8EJ  H4  C1  C2  111.70  3.000
 8EJ  H3  C1  C2  110.39  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
 8EJ  CONST_01  C4  C3  C2  N1    0.00   0.0  0
 8EJ  CONST_02  C4  C5  C6  N1    0.00   0.0  0
 8EJ  CONST_03  C2  N1  C6  C5    0.00   0.0  0
 8EJ  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 8EJ  CONST_05  C3  C2  N1  C6    0.00   0.0  0
 8EJ  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 8EJ  CONST_07  C7  C5  C6  N1  180.00   0.0  0
 8EJ  CONST_08  C1  C2  C3  C4  180.00   0.0  0
 8EJ  CONST_09  C1  C2  N1  C6  180.00   0.0  0
 8EJ  CONST_10  C3  C4  C5  C7  180.00   0.0  0
 8EJ  CONST_11  H6  C3  C2  N1  180.00   0.0  0
 8EJ  CONST_12  H2  C6  C5  C4  180.00   0.0  0
 8EJ  CONST_13  H1  C4  C5  C6  180.00   0.0  0
 8EJ  CONST_14  H7  N2  C7  C5    0.00   0.0  0
 8EJ  CONST_15  H8  N2  C7  C5  180.00   0.0  0
 8EJ  Var_01    N2  C7  C5  C4  159.75  30.0  2
 8EJ  Var_02    H3  C1  C2  N1   71.62  30.0  2

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
 8EJ  plan-1  N1  0.020
 8EJ  plan-1  C4  0.020
 8EJ  plan-1  C5  0.020
 8EJ  plan-1  C6  0.020
 8EJ  plan-1  C7  0.020
 8EJ  plan-1  C2  0.020
 8EJ  plan-1  C3  0.020
 8EJ  plan-1  H1  0.020
 8EJ  plan-1  H2  0.020
 8EJ  plan-1  H6  0.020
 8EJ  plan-1  C1  0.020
 8EJ  plan-2  C5  0.020
 8EJ  plan-2  C7  0.020
 8EJ  plan-2  N2  0.020
 8EJ  plan-2  O1  0.020
 8EJ  plan-2  H7  0.020
 8EJ  plan-2  H8  0.020

