# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:27:57 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)N=C1NCc2ccccc2N1
#
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
 0VV  0VV  'N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide'  ligand  25  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0VV
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
 0VV  C1   C  CR16  0  -0.260   4.5483   0.2879  -0.3741
 0VV  C2   C  CR16  0  -0.260   4.3166  -1.0005   0.0899
 0VV  C3   C  CR16  0  -0.320   3.0390  -1.3962   0.4558
 0VV  C8   C  CH2   0  -0.294   1.0540   1.7600  -0.0693
 0VV  C10  C  C     0   0.726  -0.3990  -0.1765   0.3012
 0VV  C4   C  CR6   0   0.369   1.9924  -0.4854   0.3709
 0VV  C5   C  CR6   0   0.011   2.2146   0.8123  -0.0779
 0VV  C6   C  CR16  0  -0.304   3.4931   1.1867  -0.4606
 0VV  N7   N  NH1   0  -0.741   0.6956  -0.8489   0.7273
 0VV  N9   N  NH1   0  -0.664  -0.1905   1.0281  -0.2266
 0VV  N11  N  N     0  -0.699  -1.5424  -0.8175   0.4335
 0VV  S12  S  S     0   1.431  -2.9701  -0.1022   0.2506
 0VV  N13  N  NC2   0  -0.886  -3.8501  -1.4194  -0.2195
 0VV  O14  O  OS    0  -0.685  -3.5344   0.3095   1.5295
 0VV  O15  O  OS    0  -0.693  -2.9449   0.9412  -0.7855
 0VV  H1   H  HCR6  0   0.259   5.5442   0.5933  -0.6646
 0VV  H2   H  HCR6  0   0.263   5.1321  -1.7077   0.1613
 0VV  H3   H  HCR6  0   0.273   2.8540  -2.4054   0.8029
 0VV  H4   H  HCH2  0   0.268   1.0385   2.3364   0.8622
 0VV  H5   H  HCH2  0   0.279   1.1290   2.4731  -0.8883
 0VV  H6   H  HCR6  0   0.260   3.6682   2.1949  -0.8164
 0VV  H7   H  HNH1  0   0.420   0.5305  -1.7737   1.0949
 0VV  H9   H  HNC2  0   0.407  -3.5727  -1.7629  -1.1330
 0VV  H10  H  HNC2  0   0.410  -4.8424  -1.2050  -0.2228
 0VV  H11  H  HNH1  0   0.429  -0.9904   1.5190  -0.5996

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
 0VV  O15  S12  double    1.471  0.020  1.471
 0VV  O14  S12  double    1.457  0.020  1.457
 0VV  S12  N11  single    1.607  0.020  1.607
 0VV  S12  N13  single    1.652  0.020  1.652
 0VV  N11  C10  double    1.317  0.020  1.317
 0VV  N9   C10  single    1.332  0.020  1.332
 0VV  N9   C8   single    1.452  0.020  1.452
 0VV  C10  N7   single    1.353  0.020  1.353
 0VV  N7   C4   single    1.393  0.020  1.393
 0VV  C2   C3   aromatic  1.387  0.020  1.387
 0VV  C2   C1   aromatic  1.389  0.020  1.389
 0VV  C3   C4   aromatic  1.390  0.020  1.390
 0VV  C1   C6   aromatic  1.389  0.020  1.389
 0VV  C4   C5   aromatic  1.391  0.020  1.391
 0VV  C6   C5   aromatic  1.386  0.020  1.386
 0VV  C5   C8   single    1.498  0.020  1.498
 0VV  C1   H1   single    0.930  0.020  1.080
 0VV  C2   H2   single    0.930  0.020  1.080
 0VV  C3   H3   single    0.930  0.020  1.080
 0VV  C8   H4   single    0.970  0.020  1.090
 0VV  C8   H5   single    0.970  0.020  1.090
 0VV  C6   H6   single    0.930  0.020  1.080
 0VV  N7   H7   single    0.860  0.020  1.020
 0VV  N13  H9   single    0.890  0.020  1.040
 0VV  N13  H10  single    0.890  0.020  1.040
 0VV  N9   H11  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
 0VV  H1   C1   C6   120.01  3.000
 0VV  H1   C1   C2   120.35  3.000
 0VV  C6   C1   C2   119.63  3.000
 0VV  H2   C2   C3   119.38  3.000
 0VV  H2   C2   C1   120.18  3.000
 0VV  C3   C2   C1   120.44  3.000
 0VV  H3   C3   C4   120.10  3.000
 0VV  H3   C3   C2   120.52  3.000
 0VV  C4   C3   C2   119.38  3.000
 0VV  H5   C8   H4   107.22  3.000
 0VV  H5   C8   N9   107.92  3.000
 0VV  H4   C8   N9   110.19  3.000
 0VV  H5   C8   C5   110.89  3.000
 0VV  H4   C8   C5   110.40  3.000
 0VV  N9   C8   C5   110.14  3.000
 0VV  N11  C10  N9   128.01  3.000
 0VV  N9   C10  N7   116.59  3.000
 0VV  N11  C10  N7   115.38  3.000
 0VV  N7   C4   C5   118.34  3.000
 0VV  C5   C4   C3   120.71  3.000
 0VV  N7   C4   C3   120.95  3.000
 0VV  C6   C5   C4   119.24  3.000
 0VV  C6   C5   C8   123.04  3.000
 0VV  C4   C5   C8   117.67  3.000
 0VV  H6   C6   C5   119.42  3.000
 0VV  H6   C6   C1   120.00  3.000
 0VV  C5   C6   C1   120.58  3.000
 0VV  H7   N7   C4   119.00  3.000
 0VV  H7   N7   C10  115.96  3.000
 0VV  C4   N7   C10  122.86  3.000
 0VV  H11  N9   C10  117.52  3.000
 0VV  H11  N9   C8   118.28  3.000
 0VV  C10  N9   C8   123.17  3.000
 0VV  S12  N11  C10  122.88  3.000
 0VV  O15  S12  O14  115.12  3.000
 0VV  O14  S12  N13  105.59  3.000
 0VV  O15  S12  N13  111.98  3.000
 0VV  N13  S12  N11   98.67  3.000
 0VV  O14  S12  N11  111.71  3.000
 0VV  O15  S12  N11  112.38  3.000
 0VV  H10  N13  H9   109.63  3.000
 0VV  H10  N13  S12  110.68  3.000
 0VV  H9   N13  S12  112.36  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
 0VV  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 0VV  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 0VV  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 0VV  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 0VV  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 0VV  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 0VV  CONST_08  N9   C10  N7   C4     0.00   0.0  0
 0VV  CONST_09  N11  C10  N9   C8   180.00   0.0  0
 0VV  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 0VV  CONST_12  H6   C6   C1   C2   180.00   0.0  0
 0VV  CONST_13  H1   C1   C2   C3   180.00   0.0  0
 0VV  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 0VV  CONST_15  H11  N9   C10  N7   180.00   0.0  0
 0VV  CONST_16  H7   N7   C10  N9   180.00   0.0  0
 0VV  CONST_17  S12  N11  C10  N7   180.00   0.0  0
 0VV  CONST_18  S12  N11  C10  N9     0.00   0.0  0
 0VV  Var_01    H4   C8   N9   C10  -86.20  30.0  1
 0VV  Var_02    O15  S12  N11  C10   34.82  30.0  2
 0VV  Var_03    H9   N13  S12  N11  -67.60  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
 0VV  plan-1  C1   0.020
 0VV  plan-1  C2   0.020
 0VV  plan-1  C3   0.020
 0VV  plan-1  C8   0.020
 0VV  plan-1  C10  0.020
 0VV  plan-1  C4   0.020
 0VV  plan-1  C5   0.020
 0VV  plan-1  C6   0.020
 0VV  plan-1  N7   0.020
 0VV  plan-1  N9   0.020
 0VV  plan-1  N11  0.020
 0VV  plan-1  S12  0.020
 0VV  plan-1  H1   0.020
 0VV  plan-1  H2   0.020
 0VV  plan-1  H3   0.020
 0VV  plan-1  H6   0.020
 0VV  plan-1  H7   0.020
 0VV  plan-1  H11  0.020

