# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:45:14 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: thiophene-2-carbothioamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)c1sccc1
#
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
 SMV  SMV  thiophene-2-carbothioamide  ligand  13  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SMV
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
 SMV  C4  C  CR15  0  -0.457  51.1868  117.0812  32.0947
 SMV  N   N  NH2   0  -0.752  52.5612  113.3512  29.4032
 SMV  C   C  C     0   0.165  51.7039  114.3582  29.3831
 SMV  C1  C  CR5   0  -0.196  51.7082  115.2573  30.5310
 SMV  C2  C  CR15  0  -0.208  52.5135  115.2519  31.6428
 SMV  C3  C  CR15  0  -0.167  52.2144  116.2997  32.5412
 SMV  S   S  S1    0  -0.356  50.6562  114.6119  28.1073
 SMV  S1  S  S2    0   0.268  50.5793  116.5570  30.5900
 SMV  H1  H  HCR5  0   0.306  50.7575  117.9434  32.5821
 SMV  H2  H  HNH2  0   0.419  52.6064  112.7161  28.6232
 SMV  H3  H  HNH2  0   0.424  53.1893  113.1759  30.1710
 SMV  H4  H  HCR5  0   0.276  53.3002  114.5322  31.8235
 SMV  H5  H  HCR5  0   0.277  52.7353  116.4650  33.4729

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
 SMV  S   C   double    1.670  0.020  1.670
 SMV  C   N   single    1.323  0.020  1.323
 SMV  C   C1  single    1.458  0.020  1.458
 SMV  C1  S1  aromatic  1.722  0.020  1.722
 SMV  C1  C2  aromatic  1.373  0.020  1.373
 SMV  S1  C4  aromatic  1.705  0.020  1.705
 SMV  C2  C3  aromatic  1.412  0.020  1.412
 SMV  C4  C3  aromatic  1.366  0.020  1.366
 SMV  C4  H1  single    0.930  0.020  1.080
 SMV  N   H2  single    0.860  0.020  1.020
 SMV  N   H3  single    0.860  0.020  1.020
 SMV  C2  H4  single    0.930  0.020  1.080
 SMV  C3  H5  single    0.930  0.020  1.080

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
 SMV  H1  C4  S1  120.15  3.000
 SMV  H1  C4  C3  127.49  3.000
 SMV  S1  C4  C3  112.37  3.000
 SMV  H3  N   H2  116.92  3.000
 SMV  H3  N   C   123.25  3.000
 SMV  H2  N   C   119.83  3.000
 SMV  S   C   C1  120.63  3.000
 SMV  C1  C   N   117.10  3.000
 SMV  S   C   N   122.27  3.000
 SMV  S1  C1  C2  111.08  3.000
 SMV  C2  C1  C   129.55  3.000
 SMV  S1  C1  C   119.36  3.000
 SMV  H4  C2  C3  122.78  3.000
 SMV  H4  C2  C1  124.38  3.000
 SMV  C3  C2  C1  112.83  3.000
 SMV  H5  C3  C2  124.07  3.000
 SMV  H5  C3  C4  123.85  3.000
 SMV  C2  C3  C4  112.08  3.000
 SMV  C1  S1  C4   91.64  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
 SMV  CONST_01  C2  C1  S1  C4     0.00   0.0  0
 SMV  CONST_02  C1  C2  C3  C4     0.00   0.0  0
 SMV  CONST_03  C3  C4  S1  C1     0.00   0.0  0
 SMV  CONST_04  S1  C4  C3  C2     0.00   0.0  0
 SMV  CONST_05  S1  C1  C2  C3     0.00   0.0  0
 SMV  CONST_06  C   C1  S1  C4   180.00   0.0  0
 SMV  CONST_07  C3  C2  C1  C    180.00   0.0  0
 SMV  CONST_08  H4  C2  C3  C4   180.00   0.0  0
 SMV  CONST_09  H1  C4  S1  C1   180.00   0.0  0
 SMV  CONST_10  H5  C3  C2  C1   180.00   0.0  0
 SMV  Var_01    S1  C1  C   N   -177.95  30.0  2
 SMV  Var_02    H2  N   C   C1  -178.74  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
 SMV  plan-1  C4  0.020
 SMV  plan-1  C   0.020
 SMV  plan-1  C1  0.020
 SMV  plan-1  C2  0.020
 SMV  plan-1  C3  0.020
 SMV  plan-1  S1  0.020
 SMV  plan-1  H1  0.020
 SMV  plan-1  H4  0.020
 SMV  plan-1  H5  0.020
 SMV  plan-2  N   0.020
 SMV  plan-2  C   0.020
 SMV  plan-2  C1  0.020
 SMV  plan-2  S   0.020

