# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:54:48 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 4,6-dimethylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)nc(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
 71L  71L  4,6-dimethylpyridin-2-amine  ligand  19  9  .  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_71L
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
 71L  C4   C  CR6   0   0.442  -0.5657  -1.1886   0.1054
 71L  C6   C  CR6   0   0.252  -0.7451   1.0961   0.0654
 71L  C7   C  CR16  0  -0.424   0.6287   1.2546   0.0227
 71L  C8   C  CH3   0  -0.716  -1.6659   2.2794   0.0602
 71L  C3   C  CR16  0  -0.448   0.8377  -1.1198   0.0576
 71L  C2   C  CR6   0   0.206   1.4457   0.1178   0.0175
 71L  C1   C  CH3   0  -0.726   2.9372   0.2516  -0.0148
 71L  N5   N  N     0  -0.489  -1.3317  -0.1035   0.1064
 71L  N9   N  NH2   0  -0.838  -1.1984  -2.3952   0.1978
 71L  H1   H  HCR6  0   0.242   1.0638   2.2454  -0.0149
 71L  H2   H  HCH3  0   0.246  -2.3006   2.2786   0.9475
 71L  H3   H  HCH3  0   0.239  -1.1177   3.2196   0.0350
 71L  H4   H  HCH3  0   0.246  -2.3271   2.2485  -0.8073
 71L  H5   H  HCR6  0   0.253   1.4285  -2.0283   0.0517
 71L  H6   H  HCH3  0   0.254   3.3117   0.6067   0.9471
 71L  H7   H  HCH3  0   0.246   3.4240  -0.6979  -0.2318
 71L  H8   H  HCH3  0   0.248   3.2509   0.9769  -0.7659
 71L  H9   H  HNH2  0   0.387  -0.6961  -3.2098  -0.1124
 71L  H10  H  HNH2  0   0.378  -2.1781  -2.4017  -0.0337

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
 71L  C8  C6   single    1.499  0.020  1.499
 71L  C6  N5   aromatic  1.336  0.020  1.336
 71L  C6  C7   aromatic  1.384  0.020  1.384
 71L  N5  C4   aromatic  1.328  0.020  1.328
 71L  C7  C2   aromatic  1.400  0.020  1.400
 71L  C4  N9   single    1.366  0.020  1.366
 71L  C4  C3   aromatic  1.406  0.020  1.406
 71L  C2  C3   aromatic  1.379  0.020  1.379
 71L  C2  C1   single    1.498  0.020  1.498
 71L  C7  H1   single    0.930  0.020  1.080
 71L  C8  H2   single    0.970  0.020  1.090
 71L  C8  H3   single    0.970  0.020  1.090
 71L  C8  H4   single    0.970  0.020  1.090
 71L  C3  H5   single    0.930  0.020  1.080
 71L  C1  H6   single    0.970  0.020  1.090
 71L  C1  H7   single    0.970  0.020  1.090
 71L  C1  H8   single    0.970  0.020  1.090
 71L  N9  H9   single    0.890  0.020  1.040
 71L  N9  H10  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
 71L  N9   C4  N5  117.04  3.000
 71L  N9   C4  C3  120.54  3.000
 71L  N5   C4  C3  122.39  3.000
 71L  N5   C6  C8  116.05  3.000
 71L  N5   C6  C7  122.67  3.000
 71L  C8   C6  C7  121.29  3.000
 71L  H1   C7  C2  120.56  3.000
 71L  H1   C7  C6  120.32  3.000
 71L  C2   C7  C6  119.11  3.000
 71L  H4   C8  H3  108.14  3.000
 71L  H4   C8  H2  107.10  3.000
 71L  H3   C8  H2  108.20  3.000
 71L  H4   C8  C6  110.64  3.000
 71L  H3   C8  C6  111.87  3.000
 71L  H2   C8  C6  110.72  3.000
 71L  H5   C3  C2  120.78  3.000
 71L  H5   C3  C4  120.22  3.000
 71L  C2   C3  C4  119.00  3.000
 71L  C1   C2  C3  121.31  3.000
 71L  C1   C2  C7  120.57  3.000
 71L  C3   C2  C7  118.11  3.000
 71L  H8   C1  H7  108.31  3.000
 71L  H8   C1  H6  106.97  3.000
 71L  H7   C1  H6  107.81  3.000
 71L  H8   C1  C2  111.15  3.000
 71L  H7   C1  C2  111.81  3.000
 71L  H6   C1  C2  110.59  3.000
 71L  C6   N5  C4  118.71  3.000
 71L  H10  N9  H9  114.19  3.000
 71L  H10  N9  C4  116.17  3.000
 71L  H9   N9  C4  117.60  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
 71L  CONST_01  C7  C6  N5  C4     0.00   0.0  0
 71L  CONST_02  C7  C2  C3  C4     0.00   0.0  0
 71L  CONST_03  C3  C4  N5  C6     0.00   0.0  0
 71L  CONST_04  C3  C2  C7  C6     0.00   0.0  0
 71L  CONST_05  N5  C6  C7  C2     0.00   0.0  0
 71L  CONST_06  N5  C4  C3  C2     0.00   0.0  0
 71L  CONST_07  C8  C6  N5  C4   180.00   0.0  0
 71L  CONST_08  C1  C2  C3  C4   180.00   0.0  0
 71L  CONST_09  N9  C4  N5  C6   180.00   0.0  0
 71L  CONST_10  C1  C2  C7  C6   180.00   0.0  0
 71L  CONST_11  C2  C7  C6  C8   180.00   0.0  0
 71L  CONST_12  N9  C4  C3  C2   180.00   0.0  0
 71L  CONST_13  H5  C3  C2  C7   180.00   0.0  0
 71L  CONST_14  H1  C7  C2  C3   180.00   0.0  0
 71L  Var_01    H2  C8  C6  C7  -121.62  30.0  2
 71L  Var_02    H6  C1  C2  C7    72.22  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
 71L  plan-1  C4   0.020
 71L  plan-1  C6   0.020
 71L  plan-1  C7   0.020
 71L  plan-1  C8   0.020
 71L  plan-1  C3   0.020
 71L  plan-1  C2   0.020
 71L  plan-1  C1   0.020
 71L  plan-1  N5   0.020
 71L  plan-1  N9   0.020
 71L  plan-1  H1   0.020
 71L  plan-1  H5   0.020
 71L  plan-2  C4   0.020
 71L  plan-2  N9   0.020
 71L  plan-2  H9   0.020
 71L  plan-2  H10  0.020

