# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:19:39 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: N-(propan-2-yl)pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1cccnc1
#
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
 WH4  WH4  N-(propan-2-yl)pyridin-3-amine  ligand  22  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WH4
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
 WH4  N1   N  N     0  -0.387  8.2519  -2.0669  -10.5127
 WH4  C4   C  CR16  0  -0.251  6.1377  -1.2568  -12.1182
 WH4  C5   C  CR16  0  -0.312  6.0731  -2.4294  -11.3825
 WH4  C6   C  CR16  0  -0.117  7.1474  -2.8047  -10.5930
 WH4  C7   C  CR16  0  -0.162  8.3216  -0.9507  -11.2120
 WH4  C    C  CH3   0  -0.663  7.0292   2.3963  -14.3994
 WH4  C1   C  CH1   0  -0.108  6.4205   1.4001  -13.4238
 WH4  C2   C  CH3   0  -0.654  5.5023   2.0977  -12.4224
 WH4  C3   C  CR6   0   0.298  7.2981  -0.4774  -12.0551
 WH4  H8   H  HCR6  0   0.275  5.2950  -0.9629  -12.7303
 WH4  H9   H  HCR6  0   0.264  5.1855  -3.0470  -11.4201
 WH4  H10  H  HCR6  0   0.250  7.1200  -3.7168  -10.0084
 WH4  H11  H  HCR6  0   0.254  9.2391  -0.3735  -11.1227
 WH4  H7   H  HNH1  0   0.374  8.2665   1.2335  -12.4700
 WH4  H1   H  HCH3  0   0.238  7.6510   1.8942  -15.1407
 WH4  H2   H  HCH3  0   0.237  6.2460   2.9411  -14.9255
 WH4  H    H  HCH3  0   0.224  7.6477   3.1299  -13.8764
 WH4  H3   H  HCH1  0   0.237  5.8301   0.6859  -14.0049
 WH4  H5   H  HCH3  0   0.233  5.0522   1.3924  -11.7226
 WH4  H4   H  HCH3  0   0.221  6.0579   2.8386  -11.8435
 WH4  H6   H  HCH3  0   0.229  4.6910   2.6133  -12.9383
 WH4  N    N  NH1   0  -0.680  7.4946   0.6632  -12.7824

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
 WH4  C   C1   single    1.522  0.020  1.522
 WH4  C1  C2   single    1.527  0.020  1.527
 WH4  N   C1   single    1.452  0.020  1.452
 WH4  C3  N    single    1.367  0.020  1.367
 WH4  C3  C4   aromatic  1.399  0.020  1.399
 WH4  C4  C5   aromatic  1.386  0.020  1.386
 WH4  C5  C6   aromatic  1.385  0.020  1.385
 WH4  C6  N1   aromatic  1.331  0.020  1.331
 WH4  N1  C7   aromatic  1.319  0.020  1.319
 WH4  C7  C3   aromatic  1.408  0.020  1.408
 WH4  C4  H8   single    0.930  0.020  1.080
 WH4  C5  H9   single    0.930  0.020  1.080
 WH4  C6  H10  single    0.930  0.020  1.080
 WH4  C7  H11  single    0.930  0.020  1.080
 WH4  N   H7   single    0.890  0.020  1.040
 WH4  C   H1   single    0.970  0.020  1.090
 WH4  C   H2   single    0.970  0.020  1.090
 WH4  C   H    single    0.970  0.020  1.090
 WH4  C1  H3   single    0.970  0.020  1.090
 WH4  C2  H5   single    0.970  0.020  1.090
 WH4  C2  H4   single    0.970  0.020  1.090
 WH4  C2  H6   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
 WH4  C7   N1  C6  118.76  3.000
 WH4  H8   C4  C3  121.34  3.000
 WH4  H8   C4  C5  119.59  3.000
 WH4  C3   C4  C5  119.08  3.000
 WH4  H9   C5  C6  120.09  3.000
 WH4  H9   C5  C4  120.19  3.000
 WH4  C6   C5  C4  119.72  3.000
 WH4  H10  C6  C5  121.06  3.000
 WH4  H10  C6  N1  117.07  3.000
 WH4  C5   C6  N1  121.87  3.000
 WH4  H11  C7  C3  118.95  3.000
 WH4  H11  C7  N1  116.75  3.000
 WH4  C3   C7  N1  124.30  3.000
 WH4  H    C   H2  107.60  3.000
 WH4  H    C   H1  108.17  3.000
 WH4  H2   C   H1  108.19  3.000
 WH4  H    C   C1  111.04  3.000
 WH4  H2   C   C1  110.45  3.000
 WH4  H1   C   C1  111.26  3.000
 WH4  H3   C1  C2  108.79  3.000
 WH4  H3   C1  C   107.62  3.000
 WH4  C2   C1  C   111.21  3.000
 WH4  H3   C1  N   107.62  3.000
 WH4  C2   C1  N   112.77  3.000
 WH4  C    C1  N   108.64  3.000
 WH4  H6   C2  H4  107.96  3.000
 WH4  H6   C2  H5  107.59  3.000
 WH4  H4   C2  H5  107.97  3.000
 WH4  H6   C2  C1  110.66  3.000
 WH4  H4   C2  C1  110.58  3.000
 WH4  H5   C2  C1  111.92  3.000
 WH4  N    C3  C7  119.64  3.000
 WH4  C7   C3  C4  116.27  3.000
 WH4  N    C3  C4  124.05  3.000
 WH4  H7   N   C3  114.63  3.000
 WH4  H7   N   C1  114.57  3.000
 WH4  C3   N   C1  123.52  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
 WH4  CONST_01  C4   C5  C6  N1     0.00   0.0  0
 WH4  CONST_02  C4   C3  C7  N1     0.00   0.0  0
 WH4  CONST_03  C7   C3  C4  C5     0.00   0.0  0
 WH4  CONST_04  C7   N1  C6  C5     0.00   0.0  0
 WH4  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 WH4  CONST_06  C3   C7  N1  C6     0.00   0.0  0
 WH4  CONST_07  N    C3  C7  N1   180.00   0.0  0
 WH4  CONST_08  N    C3  C4  C5   180.00   0.0  0
 WH4  CONST_09  H9   C5  C6  N1   180.00   0.0  0
 WH4  CONST_10  H11  C7  C3  C4   180.00   0.0  0
 WH4  CONST_11  H10  C6  C5  C4   180.00   0.0  0
 WH4  CONST_12  H8   C4  C5  C6   180.00   0.0  0
 WH4  CONST_15  H7   N   C3  C4   180.00   0.0  0
 WH4  Var_01    C3   N   C1  C   -166.62  30.0  1
 WH4  Var_02    H1   C   C1  N     57.74  30.0  3
 WH4  Var_03    H5   C2  C1  N    -58.20  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
 WH4  plan-1  N1   0.020
 WH4  plan-1  C4   0.020
 WH4  plan-1  C5   0.020
 WH4  plan-1  C6   0.020
 WH4  plan-1  C7   0.020
 WH4  plan-1  C3   0.020
 WH4  plan-1  H8   0.020
 WH4  plan-1  H9   0.020
 WH4  plan-1  H10  0.020
 WH4  plan-1  H11  0.020
 WH4  plan-1  N    0.020
 WH4  plan-2  C1   0.020
 WH4  plan-2  C3   0.020
 WH4  plan-2  H7   0.020
 WH4  plan-2  N    0.020

