# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 06:23:19 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N=C1NCCS1
#
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
 BEV  BEV  'N-[(2Z)-1,3-thiazolidin-2-ylidene]sulfuric diamide'  ligand  17  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BEV
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
 BEV  N1    N  NC2   0  -0.887   2.8615  -1.0397  -0.1267
 BEV  C6    C  C     0   0.380  -0.7369  -0.5077   0.1935
 BEV  C8    C  CH2   0  -0.256  -3.0561  -0.8814  -0.1580
 BEV  S2    S  S     0   1.437   1.7406   0.0676   0.3658
 BEV  O3    O  OS    0  -0.677   2.1784   0.5113   1.6804
 BEV  O4    O  OS    0  -0.666   1.5069   1.1148  -0.6297
 BEV  N5    N  N     0  -0.635   0.4593  -0.9168   0.4877
 BEV  N7    N  NH1   0  -0.586  -1.7890  -1.2896   0.4101
 BEV  C9    C  CH2   0  -0.589  -2.9931   0.6346  -0.2049
 BEV  S10   S  S2    0   0.085  -1.2403   1.0335  -0.5092
 BEV  HN1   H  HNC2  0   0.413   3.7975  -0.6495  -0.0771
 BEV  HN1A  H  HNC2  0   0.409   2.6824  -1.3823  -1.0648
 BEV  H8    H  HCH2  0   0.266  -3.1840  -1.3036  -1.1578
 BEV  H8A   H  HCH2  0   0.283  -3.8751  -1.2250   0.4707
 BEV  HN7   H  HNH1  0   0.421  -1.6378  -2.2375   0.7225
 BEV  H9    H  HCH2  0   0.304  -3.5967   1.0452  -1.0102
 BEV  H9A   H  HCH2  0   0.300  -3.2987   1.0839   0.7386

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
 BEV  N1  S2    single  1.651  0.020  1.651
 BEV  C6  N5    double  1.298  0.020  1.298
 BEV  C6  N7    single  1.328  0.020  1.328
 BEV  C6  S10   single  1.767  0.020  1.767
 BEV  C8  N7    single  1.447  0.020  1.447
 BEV  C8  C9    single  1.518  0.020  1.518
 BEV  S2  O3    double  1.455  0.020  1.455
 BEV  S2  O4    double  1.464  0.020  1.464
 BEV  S2  N5    single  1.620  0.020  1.620
 BEV  C9  S10   single  1.823  0.020  1.823
 BEV  N1  HN1   single  0.890  0.020  1.040
 BEV  N1  HN1A  single  0.890  0.020  1.040
 BEV  C8  H8    single  0.970  0.020  1.090
 BEV  C8  H8A   single  0.970  0.020  1.090
 BEV  N7  HN7   single  0.860  0.020  1.020
 BEV  C9  H9    single  0.970  0.020  1.090
 BEV  C9  H9A   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
 BEV  HN1A  N1   HN1  109.74  3.000
 BEV  HN1A  N1   S2   112.49  3.000
 BEV  HN1   N1   S2   110.71  3.000
 BEV  S10   C6   N7   110.64  3.000
 BEV  S10   C6   N5   128.87  3.000
 BEV  N7    C6   N5   120.49  3.000
 BEV  H8A   C8   H8   108.57  3.000
 BEV  H8A   C8   C9   111.37  3.000
 BEV  H8    C8   C9   111.25  3.000
 BEV  H8A   C8   N7   110.07  3.000
 BEV  H8    C8   N7   110.65  3.000
 BEV  C9    C8   N7   104.92  3.000
 BEV  N5    S2   O4   111.07  3.000
 BEV  N5    S2   O3   110.81  3.000
 BEV  O4    S2   O3   116.39  3.000
 BEV  N5    S2   N1    98.74  3.000
 BEV  O4    S2   N1   112.67  3.000
 BEV  O3    S2   N1   105.65  3.000
 BEV  S2    N5   C6   121.35  3.000
 BEV  HN7   N7   C8   121.15  3.000
 BEV  HN7   N7   C6   118.98  3.000
 BEV  C8    N7   C6   117.60  3.000
 BEV  H9A   C9   H9   109.29  3.000
 BEV  H9A   C9   S10  108.91  3.000
 BEV  H9    C9   S10  109.12  3.000
 BEV  H9A   C9   C8   111.94  3.000
 BEV  H9    C9   C8   112.16  3.000
 BEV  S10   C9   C8   105.28  3.000
 BEV  C9    S10  C6    90.96  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
 BEV  CONST_01  S10  C6  N7  C8     0.00   0.0  0
 BEV  CONST_02  N5   C6  N7  C8   180.00   0.0  0
 BEV  CONST_03  HN7  N7  C6  S10  180.00   0.0  0
 BEV  CONST_04  N7   C6  N5  S2   180.00   0.0  0
 BEV  CONST_05  S10  C6  N5  S2     0.00   0.0  0
 BEV  Var_01    C9   C8  N7  C6   -29.56  30.0  1
 BEV  Var_02    S10  C9  C8  N7    32.94  30.0  1
 BEV  Var_03    O3   S2  N5  C6   104.60  30.0  1
 BEV  Var_04    HN1  N1  S2  O3   -53.63  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
 BEV  plan-1  C6   0.020
 BEV  plan-1  C8   0.020
 BEV  plan-1  S2   0.020
 BEV  plan-1  N5   0.020
 BEV  plan-1  N7   0.020
 BEV  plan-1  S10  0.020
 BEV  plan-1  HN7  0.020

