# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:02:38 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)c1sc(C)nc1C
#
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
 WHV  WHV  (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine  ligand  25  11  .  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_WHV
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
 WHV  N1   N  N     0  -0.399  -4.1975   9.5384  -17.5056
 WHV  C4   C  CR5   0   0.054  -5.0175   9.4150  -16.5138
 WHV  C5   C  CH3   0  -0.717  -4.6252   9.0060  -15.1354
 WHV  C6   C  CR5   0   0.289  -4.8342   9.9097  -18.6627
 WHV  C7   C  CH3   0  -0.738  -4.0150  10.1288  -19.8945
 WHV  N    N  NH1   0  -0.567  -7.7109  11.8475  -19.3803
 WHV  C    C  CH3   0  -0.517  -6.6982  12.8808  -19.3191
 WHV  C1   C  CH1   0  -0.186  -7.1884  10.5067  -19.5918
 WHV  C2   C  CH3   0  -0.655  -8.3477   9.5241  -19.7095
 WHV  C3   C  CR5   0  -0.223  -6.1852  10.0661  -18.5586
 WHV  S    S  S2    0   0.186  -6.6594   9.7414  -16.9294
 WHV  H9   H  HCH3  0   0.253  -5.4551   9.0830  -14.4363
 WHV  H10  H  HCH3  0   0.265  -4.2744   7.9734  -15.1294
 WHV  H8   H  HCH3  0   0.265  -3.8131   9.6344  -14.7708
 WHV  H11  H  HCH3  0   0.250  -3.1274   9.4980  -19.8752
 WHV  H13  H  HCH3  0   0.247  -4.5696   9.9018  -20.8032
 WHV  H12  H  HCH3  0   0.248  -3.6776  11.1649  -19.9671
 WHV  H2   H  HCH3  0   0.235  -7.1763  13.8485  -19.1685
 WHV  H    H  HCH3  0   0.201  -5.9524  12.7456  -18.5255
 WHV  H1   H  HCH3  0   0.221  -6.1623  12.9246  -20.2693
 WHV  H4   H  HCH1  0   0.246  -6.6597  10.5216  -20.5504
 WHV  H5   H  HCH3  0   0.238  -7.9856   8.5120  -19.8867
 WHV  H6   H  HCH3  0   0.222  -8.9491   9.5107  -18.7975
 WHV  H7   H  HCH3  0   0.242  -9.0010   9.8057  -20.5349
 WHV  H14  H  HNH1  0   0.340  -8.2695  11.8649  -18.5347

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
 WHV  C   N    single    1.448  0.020  1.448
 WHV  N   C1   single    1.454  0.020  1.454
 WHV  C2  C1   single    1.524  0.020  1.524
 WHV  C1  C3   single    1.506  0.020  1.506
 WHV  C3  S    aromatic  1.728  0.020  1.728
 WHV  S   C4   aromatic  1.725  0.020  1.725
 WHV  C5  C4   single    1.490  0.020  1.490
 WHV  C4  N1   aromatic  1.293  0.020  1.293
 WHV  N1  C6   aromatic  1.372  0.020  1.372
 WHV  C3  C6   aromatic  1.364  0.020  1.364
 WHV  C6  C7   single    1.495  0.020  1.495
 WHV  C5  H9   single    0.970  0.020  1.090
 WHV  C5  H10  single    0.970  0.020  1.090
 WHV  C5  H8   single    0.970  0.020  1.090
 WHV  C7  H11  single    0.970  0.020  1.090
 WHV  C7  H13  single    0.970  0.020  1.090
 WHV  C7  H12  single    0.970  0.020  1.090
 WHV  N   H14  single    0.890  0.020  1.040
 WHV  C   H2   single    0.970  0.020  1.090
 WHV  C   H    single    0.970  0.020  1.090
 WHV  C   H1   single    0.970  0.020  1.090
 WHV  C1  H4   single    0.970  0.020  1.090
 WHV  C2  H5   single    0.970  0.020  1.090
 WHV  C2  H6   single    0.970  0.020  1.090
 WHV  C2  H7   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
 WHV  C6   N1  C4   112.24  3.000
 WHV  S    C4  C5   121.69  3.000
 WHV  C5   C4  N1   124.66  3.000
 WHV  S    C4  N1   113.63  3.000
 WHV  H8   C5  H10  107.73  3.000
 WHV  H8   C5  H9   108.23  3.000
 WHV  H10  C5  H9   107.99  3.000
 WHV  H8   C5  C4   110.33  3.000
 WHV  H10  C5  C4   110.46  3.000
 WHV  H9   C5  C4   111.97  3.000
 WHV  C3   C6  C7   126.06  3.000
 WHV  C7   C6  N1   118.69  3.000
 WHV  C3   C6  N1   115.23  3.000
 WHV  H12  C7  H13  107.44  3.000
 WHV  H12  C7  H11  107.38  3.000
 WHV  H13  C7  H11  108.02  3.000
 WHV  H12  C7  C6   111.28  3.000
 WHV  H13  C7  C6   112.21  3.000
 WHV  H11  C7  C6   110.30  3.000
 WHV  H14  N   C1   109.58  3.000
 WHV  H14  N   C    109.75  3.000
 WHV  C1   N   C    114.37  3.000
 WHV  H1   C   H    107.50  3.000
 WHV  H1   C   H2   107.46  3.000
 WHV  H    C   H2   107.91  3.000
 WHV  H1   C   N    109.58  3.000
 WHV  H    C   N    114.70  3.000
 WHV  H2   C   N    109.43  3.000
 WHV  H4   C1  C3   106.44  3.000
 WHV  H4   C1  C2   107.97  3.000
 WHV  C3   C1  C2   111.77  3.000
 WHV  H4   C1  N    106.76  3.000
 WHV  C3   C1  N    114.16  3.000
 WHV  C2   C1  N    109.41  3.000
 WHV  H7   C2  H6   107.78  3.000
 WHV  H7   C2  H5   108.43  3.000
 WHV  H6   C2  H5   107.90  3.000
 WHV  H7   C2  C1   110.36  3.000
 WHV  H6   C2  C1   111.23  3.000
 WHV  H5   C2  C1   111.02  3.000
 WHV  S    C3  C1   121.27  3.000
 WHV  S    C3  C6   108.81  3.000
 WHV  C1   C3  C6   129.86  3.000
 WHV  C3   S   C4    90.08  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
 WHV  CONST_01  C3   S   C4  N1    0.00   0.0  0
 WHV  CONST_02  S    C3  C6  N1    0.00   0.0  0
 WHV  CONST_03  C6   C3  S   C4    0.00   0.0  0
 WHV  CONST_04  C3   C6  N1  C4    0.00   0.0  0
 WHV  CONST_05  S    C4  N1  C6    0.00   0.0  0
 WHV  CONST_06  C1   C3  C6  N1  180.00   0.0  0
 WHV  CONST_07  C1   C3  S   C4  180.00   0.0  0
 WHV  CONST_08  C7   C6  N1  C4  180.00   0.0  0
 WHV  CONST_09  C3   S   C4  C5  180.00   0.0  0
 WHV  CONST_10  C6   N1  C4  C5  180.00   0.0  0
 WHV  CONST_11  S    C3  C6  C7  180.00   0.0  0
 WHV  Var_01    H9   C5  C4  N1  173.18  30.0  2
 WHV  Var_02    H11  C7  C6  N1   29.42  30.0  2
 WHV  Var_03    H2   C   N   C1  179.49  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WHV  chir_01  C1  N  C2  C3  positiv

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
 WHV  plan-1  N1  0.020
 WHV  plan-1  C4  0.020
 WHV  plan-1  C5  0.020
 WHV  plan-1  C6  0.020
 WHV  plan-1  C7  0.020
 WHV  plan-1  C1  0.020
 WHV  plan-1  C3  0.020
 WHV  plan-1  S   0.020

