# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:45:09 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 6-methylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(N)n1
#
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
 71M  71M  '6-methylpyridin-2-amine  '  ligand  16  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71M
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
 71M  C7  C  CR16  0  -0.384   1.2006   1.1264  -0.0586
 71M  C6  C  CR16  0  -0.145  -0.0119   1.8128  -0.0760
 71M  C5  C  CR16  0  -0.394  -1.1972   1.1139  -0.0770
 71M  C2  C  CR6   0   0.244   1.1661  -0.2594  -0.0376
 71M  C4  C  CR6   0   0.434  -1.1341  -0.2912  -0.0592
 71M  N3  N  N     0  -0.481   0.0224  -0.9469  -0.0367
 71M  N8  N  NH2   0  -0.835  -2.2720  -1.0423  -0.1106
 71M  H1  H  HCR6  0   0.250   2.1429   1.6569  -0.0567
 71M  H2  H  HCR6  0   0.263  -0.0249   2.8953  -0.0882
 71M  H3  H  HCR6  0   0.261  -2.1519   1.6236  -0.0922
 71M  H4  H  HCH3  0   0.247   2.4610  -1.7009   0.8790
 71M  H5  H  HCH3  0   0.247   2.4779  -1.7333  -0.8759
 71M  H6  H  HCH3  0   0.240   3.3129  -0.4381  -0.0142
 71M  H7  H  HNH2  0   0.388  -3.1336  -0.6074   0.1734
 71M  H8  H  HNH2  0   0.379  -2.1840  -2.0060   0.1666
 71M  C1  C  CH3   0  -0.715   2.4266  -1.0703  -0.0108

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
 71M  C6  C7  aromatic  1.393  0.020  1.393
 71M  C6  C5  aromatic  1.376  0.020  1.376
 71M  C7  C2  aromatic  1.386  0.020  1.386
 71M  C5  C4  aromatic  1.407  0.020  1.407
 71M  C2  C1  single    1.499  0.020  1.499
 71M  C2  N3  aromatic  1.335  0.020  1.335
 71M  C4  N3  aromatic  1.330  0.020  1.330
 71M  C4  N8  single    1.364  0.020  1.364
 71M  C7  H1  single    0.930  0.020  1.080
 71M  C6  H2  single    0.930  0.020  1.080
 71M  C5  H3  single    0.930  0.020  1.080
 71M  C1  H4  single    0.970  0.020  1.090
 71M  C1  H5  single    0.970  0.020  1.090
 71M  C1  H6  single    0.970  0.020  1.090
 71M  N8  H7  single    0.890  0.020  1.040
 71M  N8  H8  single    0.890  0.020  1.040

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
 71M  H1  C7  C2  120.80  3.000
 71M  H1  C7  C6  121.11  3.000
 71M  C2  C7  C6  118.09  3.000
 71M  H2  C6  C5  119.84  3.000
 71M  H2  C6  C7  120.20  3.000
 71M  C5  C6  C7  119.96  3.000
 71M  H3  C5  C4  120.67  3.000
 71M  H3  C5  C6  121.38  3.000
 71M  C4  C5  C6  117.95  3.000
 71M  N3  C2  C1  116.23  3.000
 71M  N3  C2  C7  122.43  3.000
 71M  C1  C2  C7  121.34  3.000
 71M  N8  C4  N3  117.03  3.000
 71M  N8  C4  C5  120.80  3.000
 71M  N3  C4  C5  122.14  3.000
 71M  C4  N3  C2  119.43  3.000
 71M  H8  N8  H7  114.27  3.000
 71M  H8  N8  C4  116.34  3.000
 71M  H7  N8  C4  117.75  3.000
 71M  H6  C1  H5  108.19  3.000
 71M  H6  C1  H4  108.21  3.000
 71M  H5  C1  H4  107.09  3.000
 71M  H6  C1  C2  111.74  3.000
 71M  H5  C1  C2  110.74  3.000
 71M  H4  C1  C2  110.71  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
 71M  CONST_01  C4  C5  C6  C7    0.00   0.0  0
 71M  CONST_02  C4  N3  C2  C7    0.00   0.0  0
 71M  CONST_03  N3  C2  C7  C6    0.00   0.0  0
 71M  CONST_04  N3  C4  C5  C6    0.00   0.0  0
 71M  CONST_05  C2  C7  C6  C5    0.00   0.0  0
 71M  CONST_06  C2  N3  C4  C5    0.00   0.0  0
 71M  CONST_07  C1  C2  C7  C6  180.00   0.0  0
 71M  CONST_08  N8  C4  C5  C6  180.00   0.0  0
 71M  CONST_09  C4  N3  C2  C1  180.00   0.0  0
 71M  CONST_10  N8  C4  N3  C2  180.00   0.0  0
 71M  CONST_11  H3  C5  C6  C7  180.00   0.0  0
 71M  CONST_12  H1  C7  C6  C5  180.00   0.0  0
 71M  CONST_13  H2  C6  C7  C2  180.00   0.0  0
 71M  Var_01    H4  C1  C2  C7  120.48  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
 71M  plan-1  C7  0.020
 71M  plan-1  C6  0.020
 71M  plan-1  C5  0.020
 71M  plan-1  C2  0.020
 71M  plan-1  C4  0.020
 71M  plan-1  N3  0.020
 71M  plan-1  N8  0.020
 71M  plan-1  H1  0.020
 71M  plan-1  H2  0.020
 71M  plan-1  H3  0.020
 71M  plan-1  C1  0.020
 71M  plan-2  C4  0.020
 71M  plan-2  N8  0.020
 71M  plan-2  H7  0.020
 71M  plan-2  H8  0.020

