# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:44:15 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N=C1NCCCN1
#
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
 0VW  0VW  'N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide'  ligand  21  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0VW
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
 0VW  C1   C  C     0   0.742   0.6488   0.3379   0.0344
 0VW  N2   N  N     0  -0.712  -0.5768   0.8218  -0.1207
 0VW  N3   N  NH1   0  -0.642   1.6364   1.2384   0.0048
 0VW  C4   C  CH2   0  -0.269   3.0351   0.9357   0.2285
 0VW  C5   C  CH2   0  -0.497   3.3181  -0.4877  -0.2110
 0VW  C6   C  CH2   0  -0.272   2.3218  -1.4200   0.4476
 0VW  N7   N  NH1   0  -0.668   0.9693  -0.9499   0.2051
 0VW  S8   S  S     0   1.424  -1.8696  -0.0981  -0.3503
 0VW  N9   N  NC2   0  -0.883  -3.1262   0.8231   0.1944
 0VW  O10  O  OS    0  -0.692  -2.1178  -0.2975  -1.7735
 0VW  O11  O  OS    0  -0.702  -1.8676  -1.3040   0.4861
 0VW  H2   H  HCH2  0   0.268   3.6292   1.6468  -0.3434
 0VW  H3   H  HCH2  0   0.243   3.2942   1.0667   1.2833
 0VW  H4   H  HCH2  0   0.252   3.2432  -0.5664  -1.2977
 0VW  H5   H  HCH2  0   0.265   4.3306  -0.7705   0.0737
 0VW  H6   H  HCH2  0   0.266   2.4044  -2.4274   0.0420
 0VW  H7   H  HCH2  0   0.245   2.5156  -1.4834   1.5224
 0VW  H8   H  HNH1  0   0.416   0.2125  -1.5947   0.3729
 0VW  H9   H  HNC2  0   0.406  -3.2598   1.6579  -0.3656
 0VW  H10  H  HNC2  0   0.403  -3.0198   1.0812   1.1694
 0VW  H1   H  HNH1  0   0.408   1.3594   2.1928  -0.1538

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
 0VW  C4   C5   single  1.516  0.020  1.516
 0VW  C4   N3   single  1.449  0.020  1.449
 0VW  C5   C6   single  1.515  0.020  1.515
 0VW  C6   N7   single  1.452  0.020  1.452
 0VW  N3   C1   single  1.337  0.020  1.337
 0VW  N7   C1   single  1.338  0.020  1.338
 0VW  C1   N2   double  1.327  0.020  1.327
 0VW  N9   S8   single  1.651  0.020  1.651
 0VW  O10  S8   double  1.458  0.020  1.458
 0VW  N2   S8   single  1.603  0.020  1.603
 0VW  S8   O11  double  1.468  0.020  1.468
 0VW  C4   H2   single  0.970  0.020  1.090
 0VW  C4   H3   single  0.970  0.020  1.090
 0VW  C5   H4   single  0.970  0.020  1.090
 0VW  C5   H5   single  0.970  0.020  1.090
 0VW  C6   H6   single  0.970  0.020  1.090
 0VW  C6   H7   single  0.970  0.020  1.090
 0VW  N7   H8   single  0.860  0.020  1.020
 0VW  N9   H9   single  0.890  0.020  1.040
 0VW  N9   H10  single  0.890  0.020  1.040
 0VW  N3   H1   single  0.860  0.020  1.020

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
 0VW  N7   C1  N3   118.31  3.000
 0VW  N7   C1  N2   125.96  3.000
 0VW  N3   C1  N2   115.73  3.000
 0VW  S8   N2  C1   123.53  3.000
 0VW  H1   N3  C4   119.23  3.000
 0VW  H1   N3  C1   116.04  3.000
 0VW  C4   N3  C1   124.69  3.000
 0VW  H3   C4  H2   107.40  3.000
 0VW  H3   C4  C5   110.34  3.000
 0VW  H2   C4  C5   111.03  3.000
 0VW  H3   C4  N3   110.65  3.000
 0VW  H2   C4  N3   108.02  3.000
 0VW  C5   C4  N3   109.37  3.000
 0VW  H5   C5  H4   107.76  3.000
 0VW  H5   C5  C6   109.75  3.000
 0VW  H4   C5  C6   110.07  3.000
 0VW  H5   C5  C4   109.97  3.000
 0VW  H4   C5  C4   110.07  3.000
 0VW  C6   C5  C4   109.20  3.000
 0VW  H7   C6  H6   107.39  3.000
 0VW  H7   C6  N7   110.35  3.000
 0VW  H6   C6  N7   107.92  3.000
 0VW  H7   C6  C5   110.26  3.000
 0VW  H6   C6  C5   110.94  3.000
 0VW  N7   C6  C5   109.92  3.000
 0VW  H8   N7  C6   117.66  3.000
 0VW  H8   N7  C1   117.20  3.000
 0VW  C6   N7  C1   123.77  3.000
 0VW  O11  S8  O10  116.36  3.000
 0VW  O11  S8  N9   105.76  3.000
 0VW  O10  S8  N9   105.59  3.000
 0VW  O11  S8  N2   112.88  3.000
 0VW  O10  S8  N2   110.82  3.000
 0VW  N9   S8  N2   104.26  3.000
 0VW  H10  N9  H9   109.59  3.000
 0VW  H10  N9  S8   112.29  3.000
 0VW  H9   N9  S8   112.18  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
 0VW  CONST_01  C6  N7  C1  N3    0.00   0.0  0
 0VW  CONST_02  N7  C1  N3  C4    0.00   0.0  0
 0VW  CONST_03  C4  N3  C1  N2  180.00   0.0  0
 0VW  CONST_04  C6  N7  C1  N2  180.00   0.0  0
 0VW  CONST_05  H8  N7  C1  N3  180.00   0.0  0
 0VW  CONST_06  H1  N3  C1  N7  180.00   0.0  0
 0VW  CONST_07  S8  N2  C1  N3  180.00   0.0  0
 0VW  CONST_08  S8  N2  C1  N7    0.00   0.0  0
 0VW  Var_01    C5  C4  N3  C1   29.25  30.0  1
 0VW  Var_02    C5  C6  N7  C1  -29.59  30.0  1
 0VW  Var_03    C6  C5  C4  N3  -52.02  30.0  1
 0VW  Var_04    N7  C6  C5  C4   52.44  30.0  1
 0VW  Var_05    N9  S8  N2  C1  154.99  30.0  3
 0VW  Var_06    H9  N9  S8  N2   64.94  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
 0VW  plan-1  C1  0.020
 0VW  plan-1  N2  0.020
 0VW  plan-1  N3  0.020
 0VW  plan-1  C4  0.020
 0VW  plan-1  C6  0.020
 0VW  plan-1  N7  0.020
 0VW  plan-1  S8  0.020
 0VW  plan-1  H8  0.020
 0VW  plan-1  H1  0.020

