# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:36:49 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(nn1)N2CCCCC2
#
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
 RWS  RWS  1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine  ligand  25  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RWS
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
 RWS  N1   N  N     0  -0.362  10.4418  -4.4489  10.4533
 RWS  C4   C  CH2   0  -0.467  13.8160  -2.6491  13.1799
 RWS  C5   C  CH2   0  -0.429  14.7356  -2.1710  12.0483
 RWS  C6   C  CH2   0  -0.481  14.0236  -2.2151  10.6928
 RWS  C7   C  CH2   0  -0.283  13.0113  -3.3446  10.6146
 RWS  C    C  CH3   0  -0.719   7.0664  -4.7115  11.8074
 RWS  C1   C  CR5   0   0.068   8.4916  -4.4105  11.5175
 RWS  S    S  S2    0   0.117   9.4589  -3.4121  12.5727
 RWS  C2   C  CR5   0   0.350  10.7796  -3.6946  11.4656
 RWS  N    N  N     0  -0.242   9.1488  -4.8397  10.5014
 RWS  N2   N  NT    0  -0.480  11.9962  -3.1716  11.6498
 RWS  C3   C  CH2   0  -0.305  12.3470  -2.4327  12.8541
 RWS  H2   H  HCH2  0   0.253  14.0502  -2.1355  14.1130
 RWS  H3   H  HCH2  0   0.234  15.6281  -2.7990  12.0236
 RWS  H4   H  HCH2  0   0.235  15.0775  -1.1531  12.2431
 RWS  H5   H  HCH2  0   0.254  14.7435  -2.3344   9.8821
 RWS  H6   H  HCH2  0   0.236  13.5065  -1.2706  10.5054
 RWS  H7   H  HCH2  0   0.256  12.5200  -3.3443   9.6418
 RWS  H8   H  HCH2  0   0.236  13.5049  -4.3171  10.7205
 RWS  H9   H  HCH3  0   0.265   6.6689  -5.3615  11.0305
 RWS  H10  H  HCH3  0   0.262   6.9540  -5.2137  12.7686
 RWS  H11  H  HCH3  0   0.262   6.4653  -3.8024  11.8385
 RWS  H12  H  HCH2  0   0.245  12.1261  -1.3656  12.7367
 RWS  H13  H  HCH2  0   0.257  11.7436  -2.7959  13.6889
 RWS  H1   H  HCH2  0   0.239  13.9682  -3.7146  13.3666

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
 RWS  N1  N    aromatic  1.352  0.020  1.352
 RWS  N1  C2   aromatic  1.307  0.020  1.307
 RWS  N   C1   aromatic  1.284  0.020  1.284
 RWS  C7  C6   single    1.519  0.020  1.519
 RWS  C7  N2   single    1.460  0.020  1.460
 RWS  C6  C5   single    1.532  0.020  1.532
 RWS  C2  N2   single    1.337  0.020  1.337
 RWS  C2  S    aromatic  1.746  0.020  1.746
 RWS  N2  C3   single    1.456  0.020  1.456
 RWS  C1  C    single    1.485  0.020  1.485
 RWS  C1  S    aromatic  1.745  0.020  1.745
 RWS  C5  C4   single    1.535  0.020  1.535
 RWS  C3  C4   single    1.520  0.020  1.520
 RWS  C4  H1   single    0.970  0.020  1.090
 RWS  C4  H2   single    0.970  0.020  1.090
 RWS  C5  H3   single    0.970  0.020  1.090
 RWS  C5  H4   single    0.970  0.020  1.090
 RWS  C6  H5   single    0.970  0.020  1.090
 RWS  C6  H6   single    0.970  0.020  1.090
 RWS  C7  H7   single    0.970  0.020  1.090
 RWS  C7  H8   single    0.970  0.020  1.090
 RWS  C   H9   single    0.970  0.020  1.090
 RWS  C   H10  single    0.970  0.020  1.090
 RWS  C   H11  single    0.970  0.020  1.090
 RWS  C3  H12  single    0.970  0.020  1.090
 RWS  C3  H13  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
 RWS  N    N1  C2   112.74  3.000
 RWS  H2   C4  H1   106.45  3.000
 RWS  H2   C4  C3   108.90  3.000
 RWS  H1   C4  C3   108.07  3.000
 RWS  H2   C4  C5   110.82  3.000
 RWS  H1   C4  C5   110.27  3.000
 RWS  C3   C4  C5   112.13  3.000
 RWS  H4   C5  H3   106.52  3.000
 RWS  H4   C5  C6   109.29  3.000
 RWS  H3   C5  C6   110.09  3.000
 RWS  H4   C5  C4   110.29  3.000
 RWS  H3   C5  C4   109.11  3.000
 RWS  C6   C5  C4   111.41  3.000
 RWS  H6   C6  H5   106.22  3.000
 RWS  H6   C6  C7   108.57  3.000
 RWS  H5   C6  C7   108.68  3.000
 RWS  H6   C6  C5   110.29  3.000
 RWS  H5   C6  C5   110.74  3.000
 RWS  C7   C6  C5   112.14  3.000
 RWS  H8   C7  H7   106.83  3.000
 RWS  H8   C7  N2   110.48  3.000
 RWS  H7   C7  N2   108.63  3.000
 RWS  H8   C7  C6   110.78  3.000
 RWS  H7   C7  C6   110.25  3.000
 RWS  N2   C7  C6   109.80  3.000
 RWS  H11  C   H10  107.58  3.000
 RWS  H11  C   H9   108.49  3.000
 RWS  H10  C   H9   108.46  3.000
 RWS  H11  C   C1   111.45  3.000
 RWS  H10  C   C1   111.37  3.000
 RWS  H9   C   C1   109.40  3.000
 RWS  N    C1  S    112.71  3.000
 RWS  S    C1  C    121.99  3.000
 RWS  N    C1  C    125.30  3.000
 RWS  C2   S   C1    86.75  3.000
 RWS  N2   C2  S    122.51  3.000
 RWS  S    C2  N1   112.89  3.000
 RWS  N2   C2  N1   124.59  3.000
 RWS  C1   N   N1   114.91  3.000
 RWS  C3   N2  C2   122.13  3.000
 RWS  C3   N2  C7   118.62  3.000
 RWS  C2   N2  C7   119.25  3.000
 RWS  H13  C3  H12  107.11  3.000
 RWS  H13  C3  N2   109.29  3.000
 RWS  H12  C3  N2   110.92  3.000
 RWS  H13  C3  C4   108.82  3.000
 RWS  H12  C3  C4   110.88  3.000
 RWS  N2   C3  C4   109.75  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
 RWS  CONST_01  S   C1  N   N1     0.00   0.0  0
 RWS  CONST_02  C1  S   C2  N1     0.00   0.0  0
 RWS  CONST_03  C2  N1  N   C1     0.00   0.0  0
 RWS  CONST_04  N   N1  C2  S      0.00   0.0  0
 RWS  CONST_05  N   C1  S   C2     0.00   0.0  0
 RWS  CONST_06  N2  C2  S   C1   180.00   0.0  0
 RWS  CONST_07  N2  C2  N1  N    180.00   0.0  0
 RWS  CONST_08  C   C1  N   N1   180.00   0.0  0
 RWS  CONST_09  C2  S   C1  C    180.00   0.0  0
 RWS  Var_01    C7  N2  C2  N1     5.27  30.0  2
 RWS  Var_02    C7  C6  C5  C4   -32.07  30.0  1
 RWS  Var_03    N2  C7  C6  C5    60.03  30.0  1
 RWS  Var_04    N2  C3  C4  C5    60.09  30.0  1
 RWS  Var_05    C3  C4  C5  C6   -26.43  30.0  1
 RWS  Var_06    H9  C   C1  S   -179.00  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
 RWS  plan-1  N1  0.020
 RWS  plan-1  C   0.020
 RWS  plan-1  C1  0.020
 RWS  plan-1  S   0.020
 RWS  plan-1  C2  0.020
 RWS  plan-1  N   0.020
 RWS  plan-1  N2  0.020

