# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 12:30:18 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 4-methylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccnc(N)c1
#
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
 BVF  BVF  '4-methylpyridin-2-amine  '  ligand  16  8  .  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_BVF
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
 BVF  C1    C  CR16  0  -0.061  -0.1045   1.7031   0.0774
 BVF  C2    C  CR16  0  -0.400   1.1477   1.1268   0.0838
 BVF  C3    C  CR6   0   0.195   1.2355  -0.2690  -0.0007
 BVF  C4    C  CR16  0  -0.440   0.0594  -0.9851  -0.0907
 BVF  C5    C  CR6   0   0.456  -1.1710  -0.3026  -0.0943
 BVF  N6    N  N     0  -0.468  -1.2460   1.0228  -0.0076
 BVF  N7    N  NH2   0  -0.836  -2.3440  -0.9856  -0.2348
 BVF  C8    C  CH3   0  -0.724   2.5666  -0.9552   0.0137
 BVF  H1    H  HCR6  0   0.251  -0.2028   2.7818   0.1454
 BVF  H2    H  HCR6  0   0.249   2.0338   1.7434   0.1571
 BVF  H4    H  HCR6  0   0.258   0.0769  -2.0667  -0.1571
 BVF  HN71  H  HNH2  0   0.380  -3.1810  -0.4984   0.0401
 BVF  HN72  H  HNH2  0   0.388  -2.3435  -1.9664  -0.0113
 BVF  H81   H  HCH3  0   0.252   3.0870  -0.7687   0.9542
 BVF  H82   H  HCH3  0   0.247   2.4670  -2.0323  -0.1098
 BVF  H83   H  HCH3  0   0.251   3.2073  -0.5773  -0.7840

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
 BVF  C1  C2    aromatic  1.378  0.020  1.378
 BVF  C1  N6    aromatic  1.332  0.020  1.332
 BVF  C1  H1    single    0.930  0.020  1.080
 BVF  C2  C3    aromatic  1.401  0.020  1.401
 BVF  C2  H2    single    0.930  0.020  1.080
 BVF  C3  C4    aromatic  1.380  0.020  1.380
 BVF  C3  C8    single    1.498  0.020  1.498
 BVF  C4  C5    aromatic  1.407  0.020  1.407
 BVF  C4  H4    single    0.930  0.020  1.080
 BVF  C5  N6    aromatic  1.330  0.020  1.330
 BVF  C5  N7    single    1.365  0.020  1.365
 BVF  N7  HN71  single    0.890  0.020  1.040
 BVF  N7  HN72  single    0.890  0.020  1.040
 BVF  C8  H81   single    0.970  0.020  1.090
 BVF  C8  H82   single    0.970  0.020  1.090
 BVF  C8  H83   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
 BVF  H1    C1  N6    115.73  3.000
 BVF  H1    C1  C2    119.83  3.000
 BVF  N6    C1  C2    124.43  3.000
 BVF  H2    C2  C3    121.36  3.000
 BVF  H2    C2  C1    120.40  3.000
 BVF  C3    C2  C1    118.24  3.000
 BVF  C8    C3  C4    121.36  3.000
 BVF  C8    C3  C2    120.77  3.000
 BVF  C4    C3  C2    117.88  3.000
 BVF  H4    C4  C5    119.88  3.000
 BVF  H4    C4  C3    120.54  3.000
 BVF  C5    C4  C3    119.59  3.000
 BVF  N7    C5  N6    117.18  3.000
 BVF  N7    C5  C4    120.61  3.000
 BVF  N6    C5  C4    122.17  3.000
 BVF  C5    N6  C1    117.70  3.000
 BVF  HN72  N7  HN71  114.30  3.000
 BVF  HN72  N7  C5    117.69  3.000
 BVF  HN71  N7  C5    116.39  3.000
 BVF  H83   C8  H82   108.27  3.000
 BVF  H83   C8  H81   106.92  3.000
 BVF  H82   C8  H81   108.09  3.000
 BVF  H83   C8  C3    110.88  3.000
 BVF  H82   C8  C3    111.77  3.000
 BVF  H81   C8  C3    110.73  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
 BVF  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 BVF  CONST_02  C4   C5  N6  C1    0.00   0.0  0
 BVF  CONST_03  C5   N6  C1  C2    0.00   0.0  0
 BVF  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 BVF  CONST_05  N6   C1  C2  C3    0.00   0.0  0
 BVF  CONST_06  N6   C5  C4  C3    0.00   0.0  0
 BVF  CONST_07  C8   C3  C2  C1  180.00   0.0  0
 BVF  CONST_08  N7   C5  N6  C1  180.00   0.0  0
 BVF  CONST_09  N7   C5  C4  C3  180.00   0.0  0
 BVF  CONST_10  C8   C3  C4  C5  180.00   0.0  0
 BVF  CONST_11  H4   C4  C3  C2  180.00   0.0  0
 BVF  CONST_12  H1   C1  C2  C3  180.00   0.0  0
 BVF  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 BVF  Var_01    H81  C8  C3  C2   62.32  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
 BVF  plan-1  C1    0.020
 BVF  plan-1  C2    0.020
 BVF  plan-1  C3    0.020
 BVF  plan-1  C4    0.020
 BVF  plan-1  C5    0.020
 BVF  plan-1  N6    0.020
 BVF  plan-1  N7    0.020
 BVF  plan-1  C8    0.020
 BVF  plan-1  H1    0.020
 BVF  plan-1  H2    0.020
 BVF  plan-1  H4    0.020
 BVF  plan-2  C5    0.020
 BVF  plan-2  N7    0.020
 BVF  plan-2  HN71  0.020
 BVF  plan-2  HN72  0.020

