# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:09:03 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O
#
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
 MZM  MZM  N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide  ligand  22  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MZM
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
 MZM  N1  N  NC2   0  -0.870   3.2013   0.5527  -1.2997
 MZM  S1  S  S     0   1.382   2.6422   0.4387   0.2210
 MZM  O1  O  OS    0  -0.630   3.3816  -0.6135   0.8805
 MZM  O2  O  OS    0  -0.641   2.5644   1.7816   0.7578
 MZM  C1  C  CR5   0  -0.171   0.9520  -0.0949   0.1288
 MZM  S2  S  S2    0   0.277  -0.3697   1.0272   0.1493
 MZM  C2  C  CR5   0   0.406  -1.4261  -0.3616  -0.0132
 MZM  N2  N  NR5   0  -0.319  -0.6722  -1.4824  -0.0499
 MZM  C5  C  CH3   0  -0.516  -1.2438  -2.8107  -0.1730
 MZM  N3  N  N     0  -0.123   0.6495  -1.3308   0.0267
 MZM  N4  N  N     0  -0.511  -2.7150  -0.3950  -0.0839
 MZM  C3  C  C     0   0.470  -3.3592   0.8126  -0.0230
 MZM  O3  O  O     0  -0.466  -2.7671   1.8783   0.0988
 MZM  C4  C  CH3   0  -0.762  -4.8503   0.7195  -0.1313
 MZM  H1  H  HNC2  0   0.432   3.2993  -0.3283  -1.7913
 MZM  H2  H  HNC2  0   0.431   2.7739   1.2753  -1.8676
 MZM  H3  H  HCH3  0   0.273  -1.9677  -2.9780   0.6204
 MZM  H4  H  HCH3  0   0.274  -1.7351  -2.9193  -1.1372
 MZM  H5  H  HCH3  0   0.281  -0.4362  -3.5292  -0.0891
 MZM  H7  H  HCH3  0   0.263  -5.2355  -0.0198   0.5707
 MZM  H8  H  HCH3  0   0.254  -5.3252   1.6794   0.0539
 MZM  H9  H  HCH3  0   0.269  -5.1218   0.3768  -1.1314

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
 MZM  C5  N2  single  1.451  0.020  1.451
 MZM  N2  C2  single  1.351  0.020  1.351
 MZM  N2  N3  single  1.333  0.020  1.333
 MZM  C4  C3  single  1.498  0.020  1.498
 MZM  N4  C2  double  1.291  0.020  1.291
 MZM  N4  C3  single  1.370  0.020  1.370
 MZM  C2  S2  single  1.752  0.020  1.752
 MZM  C3  O3  double  1.225  0.020  1.225
 MZM  N3  C1  double  1.277  0.020  1.277
 MZM  S2  C1  single  1.734  0.020  1.734
 MZM  C1  S1  single  1.775  0.020  1.775
 MZM  S1  O2  double  1.448  0.020  1.448
 MZM  S1  N1  single  1.624  0.020  1.624
 MZM  S1  O1  double  1.445  0.020  1.445
 MZM  N1  H1  single  0.890  0.020  1.040
 MZM  N1  H2  single  0.890  0.020  1.040
 MZM  C5  H3  single  0.970  0.020  1.090
 MZM  C5  H4  single  0.970  0.020  1.090
 MZM  C5  H5  single  0.970  0.020  1.090
 MZM  C4  H7  single  0.970  0.020  1.090
 MZM  C4  H8  single  0.970  0.020  1.090
 MZM  C4  H9  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
 MZM  H2  N1  H1  112.87  3.000
 MZM  H2  N1  S1  115.44  3.000
 MZM  H1  N1  S1  115.24  3.000
 MZM  C1  S1  O2  104.29  3.000
 MZM  O2  S1  O1  122.23  3.000
 MZM  C1  S1  O1  106.98  3.000
 MZM  O1  S1  N1  107.59  3.000
 MZM  O2  S1  N1  107.48  3.000
 MZM  C1  S1  N1  107.48  3.000
 MZM  N3  C1  S2  116.54  3.000
 MZM  S2  C1  S1  122.06  3.000
 MZM  N3  C1  S1  121.39  3.000
 MZM  C2  S2  C1   86.88  3.000
 MZM  N4  C2  N2  122.27  3.000
 MZM  N4  C2  S2  128.85  3.000
 MZM  N2  C2  S2  108.88  3.000
 MZM  N3  N2  C5  119.98  3.000
 MZM  N3  N2  C2  117.22  3.000
 MZM  C5  N2  C2  122.80  3.000
 MZM  H5  C5  H4  109.81  3.000
 MZM  H5  C5  H3  109.73  3.000
 MZM  H4  C5  H3  109.33  3.000
 MZM  H5  C5  N2  107.85  3.000
 MZM  H4  C5  N2  110.16  3.000
 MZM  H3  C5  N2  109.95  3.000
 MZM  N2  N3  C1  110.48  3.000
 MZM  C3  N4  C2  116.37  3.000
 MZM  C4  C3  O3  122.84  3.000
 MZM  O3  C3  N4  122.95  3.000
 MZM  C4  C3  N4  114.21  3.000
 MZM  H9  C4  H8  108.95  3.000
 MZM  H9  C4  H7  106.82  3.000
 MZM  H8  C4  H7  109.57  3.000
 MZM  H9  C4  C3  109.47  3.000
 MZM  H8  C4  C3  111.58  3.000
 MZM  H7  C4  C3  110.33  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
 MZM  CONST_01  N3  N2  C2  S2    0.00   0.0  0
 MZM  CONST_02  C5  N2  C2  S2  180.00   0.0  0
 MZM  CONST_03  N4  C2  N2  N3  180.00   0.0  0
 MZM  CONST_04  C3  N4  C2  S2    0.00   0.0  0
 MZM  CONST_05  C3  N4  C2  N2  180.00   0.0  0
 MZM  CONST_06  N4  C2  N2  C5    0.00   0.0  0
 MZM  CONST_07  C4  C3  N4  C2  180.00   0.0  0
 MZM  CONST_08  O3  C3  N4  C2    0.00   0.0  0
 MZM  Var_01    N3  C1  S1  N1   84.24  30.0  1
 MZM  Var_02    H3  C5  N2  C2  -55.41  30.0  3
 MZM  Var_03    H1  N1  S1  C1  -68.05  30.0  3
 MZM  Var_04    H7  C4  C3  N4   50.37  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
 MZM  plan-1  S1  0.020
 MZM  plan-1  C1  0.020
 MZM  plan-1  S2  0.020
 MZM  plan-1  C2  0.020
 MZM  plan-1  N2  0.020
 MZM  plan-1  C5  0.020
 MZM  plan-1  N3  0.020
 MZM  plan-1  N4  0.020
 MZM  plan-1  C3  0.020
 MZM  plan-1  O3  0.020
 MZM  plan-1  C4  0.020

