# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:47:34 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N=C1NCCO1
#
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
 0VX  0VX  'N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide'  ligand  17  10  .  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_0VX
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
 0VX  C2   C  C     0   0.795   0.9664  -0.4342   0.0481
 0VX  O4   O  O2    0  -0.454   1.2701   0.8478  -0.0822
 0VX  N1   N  NH1   0  -0.646   2.0666  -1.1761   0.1329
 0VX  N3   N  N     0  -0.687  -0.2365  -0.9067   0.1012
 0VX  C5   C  CH2   0  -0.304   3.2539  -0.3975  -0.1488
 0VX  C6   C  CH2   0  -0.209   2.6973   1.0107   0.0510
 0VX  S7   S  S     0   1.424  -1.4943   0.1167   0.0006
 0VX  N8   N  NC2   0  -0.886  -2.6894  -0.9982   0.2700
 0VX  O9   O  OS    0  -0.686  -1.5696   1.0525   1.1145
 0VX  O10  O  OS    0  -0.682  -1.5702   0.6984  -1.3360
 0VX  H1   H  HNH1  0   0.425   2.0331  -2.1816   0.0881
 0VX  H2   H  HCH2  0   0.280   4.0582  -0.6216   0.5485
 0VX  H3   H  HCH2  0   0.269   3.6113  -0.5678  -1.1663
 0VX  H4   H  HCH2  0   0.275   3.0351   1.7249  -0.6946
 0VX  H5   H  HCH2  0   0.270   2.9041   1.3980   1.0487
 0VX  H6   H  HNC2  0   0.405  -2.7278  -1.7002  -0.4617
 0VX  H7   H  HNC2  0   0.412  -3.5905  -0.5351   0.3359

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
 0VX  C5  C6   single  1.527  0.020  1.527
 0VX  C5  N1   single  1.448  0.020  1.448
 0VX  C6  O4   single  1.443  0.020  1.443
 0VX  N1  C2   single  1.330  0.020  1.330
 0VX  O4  C2   single  1.324  0.020  1.324
 0VX  C2  N3   double  1.293  0.020  1.293
 0VX  N3  S7   single  1.625  0.020  1.625
 0VX  N8  S7   single  1.656  0.020  1.656
 0VX  O9  S7   double  1.457  0.020  1.457
 0VX  S7  O10  double  1.460  0.020  1.460
 0VX  N1  H1   single  0.860  0.020  1.020
 0VX  C5  H2   single  0.970  0.020  1.090
 0VX  C5  H3   single  0.970  0.020  1.090
 0VX  C6  H4   single  0.970  0.020  1.090
 0VX  C6  H5   single  0.970  0.020  1.090
 0VX  N8  H6   single  0.890  0.020  1.040
 0VX  N8  H7   single  0.890  0.020  1.040

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
 0VX  N3   C2  N1  124.27  3.000
 0VX  N3   C2  O4  124.83  3.000
 0VX  N1   C2  O4  110.90  3.000
 0VX  C6   O4  C2  109.10  3.000
 0VX  H1   N1  C5  123.76  3.000
 0VX  H1   N1  C2  121.78  3.000
 0VX  C5   N1  C2  111.48  3.000
 0VX  S7   N3  C2  119.17  3.000
 0VX  H3   C5  H2  108.86  3.000
 0VX  H3   C5  C6  112.64  3.000
 0VX  H2   C5  C6  112.05  3.000
 0VX  H3   C5  N1  111.47  3.000
 0VX  H2   C5  N1  111.77  3.000
 0VX  C6   C5  N1   99.88  3.000
 0VX  H5   C6  H4  109.61  3.000
 0VX  H5   C6  C5  112.22  3.000
 0VX  H4   C6  C5  113.77  3.000
 0VX  H5   C6  O4  108.20  3.000
 0VX  H4   C6  O4  108.57  3.000
 0VX  C5   C6  O4  104.14  3.000
 0VX  O10  S7  O9  116.20  3.000
 0VX  O10  S7  N8  112.31  3.000
 0VX  O9   S7  N8  105.70  3.000
 0VX  O10  S7  N3  110.37  3.000
 0VX  O9   S7  N3  113.41  3.000
 0VX  N8   S7  N3   97.15  3.000
 0VX  H7   N8  H6  109.19  3.000
 0VX  H7   N8  S7  110.11  3.000
 0VX  H6   N8  S7  112.07  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
 0VX  CONST_01  C5  N1  C2  O4     0.00   0.0  0
 0VX  CONST_02  C5  N1  C2  N3   180.00   0.0  0
 0VX  CONST_03  H1  N1  C2  O4   180.00   0.0  0
 0VX  CONST_04  S7  N3  C2  O4     0.00   0.0  0
 0VX  CONST_05  S7  N3  C2  N1   180.00   0.0  0
 0VX  Var_01    C6  C5  N1  C2    18.29  30.0  1
 0VX  Var_02    N1  C5  C6  O4   -20.27  30.0  1
 0VX  Var_03    N8  S7  N3  C2  -174.78  30.0  3
 0VX  Var_04    H6  N8  S7  N3   -63.62  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
 0VX  plan-1  C2  0.020
 0VX  plan-1  O4  0.020
 0VX  plan-1  N1  0.020
 0VX  plan-1  N3  0.020
 0VX  plan-1  C5  0.020
 0VX  plan-1  S7  0.020
 0VX  plan-1  H1  0.020

