# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 06:19:30 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)Nc1sc(nn1)[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
 VFM  VFM  2-methyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide  ligand  25  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VFM
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
 VFM  C13  C  CH3   0  -0.648  -6.7674   8.5393  11.9879
 VFM  C15  C  CH3   0  -0.648  -5.3005   7.0150  10.6020
 VFM  C05  C  CR5   0  -0.175  -5.3349   3.0091  15.7985
 VFM  C08  C  CR5   0   0.344  -4.8757   4.8577  14.4648
 VFM  C11  C  C     0   0.599  -5.8900   6.3926  12.9175
 VFM  C12  C  CH1   0  -0.402  -5.6038   7.5569  12.0032
 VFM  N04  N  NC2   0  -0.885  -5.3949   0.3514  15.9223
 VFM  N06  N  N     0  -0.186  -4.1086   3.3789  15.8921
 VFM  N07  N  N     0  -0.291  -3.8320   4.4438  15.1275
 VFM  N10  N  NH1   0  -0.701  -4.8151   5.9307  13.6313
 VFM  O02  O  OS    0  -0.639  -5.4397   1.6597  18.0348
 VFM  O03  O  OS    0  -0.642  -7.4400   1.7753  16.4972
 VFM  O14  O  O     0  -0.442  -6.9704   5.8464  13.0214
 VFM  S09  S  S2    0   0.300  -6.3160   3.9509  14.7411
 VFM  H1   H  HCH3  0   0.243  -6.9766   8.9327  12.9827
 VFM  H2   H  HCH3  0   0.242  -6.5231   9.3815  11.3412
 VFM  H3   H  HCH3  0   0.233  -7.6761   8.0759  11.6051
 VFM  H4   H  HCH3  0   0.244  -4.4549   6.3268  10.6057
 VFM  H5   H  HCH3  0   0.236  -6.1647   6.4959  10.1864
 VFM  H6   H  HCH3  0   0.250  -5.0523   7.8426   9.9376
 VFM  H7   H  HCH1  0   0.273  -4.7109   8.0707  12.3693
 VFM  H8   H  HNC2  0   0.433  -5.0468  -0.3704  16.5423
 VFM  H9   H  HNC2  0   0.430  -5.9800  -0.0130  15.1797
 VFM  H10  H  HNH1  0   0.440  -3.9192   6.3951  13.5607
 VFM  S01  S  S     0   1.391  -6.0088   1.6457  16.7034

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
 VFM  C15  C12  single    1.533  0.020  1.533
 VFM  C13  C12  single    1.523  0.020  1.523
 VFM  C12  C11  single    1.508  0.020  1.508
 VFM  C11  O14  double    1.215  0.020  1.215
 VFM  C11  N10  single    1.371  0.020  1.371
 VFM  N10  C08  single    1.360  0.020  1.360
 VFM  C08  N07  aromatic  1.304  0.020  1.304
 VFM  C08  S09  aromatic  1.724  0.020  1.724
 VFM  N07  N06  aromatic  1.340  0.020  1.340
 VFM  S09  C05  aromatic  1.723  0.020  1.723
 VFM  N06  C05  aromatic  1.284  0.020  1.284
 VFM  C05  S01  single    1.770  0.020  1.770
 VFM  N04  S01  single    1.632  0.020  1.632
 VFM  O03  S01  double    1.452  0.020  1.452
 VFM  S01  O02  double    1.448  0.020  1.448
 VFM  C13  H1   single    0.970  0.020  1.090
 VFM  C13  H2   single    0.970  0.020  1.090
 VFM  C13  H3   single    0.970  0.020  1.090
 VFM  C15  H4   single    0.970  0.020  1.090
 VFM  C15  H5   single    0.970  0.020  1.090
 VFM  C15  H6   single    0.970  0.020  1.090
 VFM  C12  H7   single    0.970  0.020  1.090
 VFM  N04  H8   single    0.890  0.020  1.040
 VFM  N04  H9   single    0.890  0.020  1.040
 VFM  N10  H10  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
 VFM  H3   C13  H2   107.89  3.000
 VFM  H3   C13  H1   108.30  3.000
 VFM  H2   C13  H1   107.80  3.000
 VFM  H3   C13  C12  111.50  3.000
 VFM  H2   C13  C12  109.46  3.000
 VFM  H1   C13  C12  111.74  3.000
 VFM  H6   C15  H5   108.04  3.000
 VFM  H6   C15  H4   107.74  3.000
 VFM  H5   C15  H4   108.39  3.000
 VFM  H6   C15  C12  109.51  3.000
 VFM  H5   C15  C12  111.10  3.000
 VFM  H4   C15  C12  111.94  3.000
 VFM  S09  C05  S01  121.21  3.000
 VFM  S01  C05  N06  123.24  3.000
 VFM  S09  C05  N06  115.54  3.000
 VFM  S09  C08  N10  123.39  3.000
 VFM  S09  C08  N07  114.86  3.000
 VFM  N10  C08  N07  121.75  3.000
 VFM  O14  C11  N10  120.09  3.000
 VFM  N10  C11  C12  115.29  3.000
 VFM  O14  C11  C12  124.59  3.000
 VFM  H7   C12  C11  108.35  3.000
 VFM  H7   C12  C15  108.10  3.000
 VFM  C11  C12  C15  108.60  3.000
 VFM  H7   C12  C13  108.91  3.000
 VFM  C11  C12  C13  111.05  3.000
 VFM  C15  C12  C13  111.72  3.000
 VFM  H9   N04  H8   112.99  3.000
 VFM  H9   N04  S01  114.77  3.000
 VFM  H8   N04  S01  113.67  3.000
 VFM  N07  N06  C05  112.61  3.000
 VFM  N06  N07  C08  112.15  3.000
 VFM  H10  N10  C11  120.23  3.000
 VFM  H10  N10  C08  116.39  3.000
 VFM  C11  N10  C08  123.38  3.000
 VFM  C08  S09  C05   84.84  3.000
 VFM  O03  S01  O02  121.14  3.000
 VFM  O02  S01  N04  107.46  3.000
 VFM  O03  S01  N04  111.95  3.000
 VFM  O02  S01  C05  108.24  3.000
 VFM  O03  S01  C05  103.53  3.000
 VFM  N04  S01  C05  102.89  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
 VFM  CONST_01  N07  C08  S09  C05     0.00   0.0  0
 VFM  CONST_02  C08  N07  N06  C05     0.00   0.0  0
 VFM  CONST_03  N06  C05  S09  C08     0.00   0.0  0
 VFM  CONST_04  S09  C08  N07  N06     0.00   0.0  0
 VFM  CONST_05  S09  C05  N06  N07     0.00   0.0  0
 VFM  CONST_06  N10  C08  S09  C05   180.00   0.0  0
 VFM  CONST_07  S01  C05  S09  C08   180.00   0.0  0
 VFM  CONST_08  N10  C08  N07  N06   180.00   0.0  0
 VFM  CONST_09  S01  C05  N06  N07   180.00   0.0  0
 VFM  CONST_10  N07  C08  N10  C11   180.00   0.0  0
 VFM  CONST_11  S09  C08  N10  C11     0.00   0.0  0
 VFM  CONST_12  H10  N10  C08  N07     0.00   0.0  0
 VFM  CONST_13  C12  C11  N10  C08   180.00   0.0  0
 VFM  CONST_14  O14  C11  N10  C08     0.00   0.0  0
 VFM  Var_01    S09  C05  S01  N04   106.63  30.0  2
 VFM  Var_02    H8   N04  S01  C05   135.92  30.0  3
 VFM  Var_03    O14  C11  C12  C13    39.55  30.0  3
 VFM  Var_04    H4   C15  C12  C13   178.84  30.0  3
 VFM  Var_05    H1   C13  C12  C15  -179.41  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
 VFM  plan-1  C05  0.020
 VFM  plan-1  C08  0.020
 VFM  plan-1  N06  0.020
 VFM  plan-1  N07  0.020
 VFM  plan-1  N10  0.020
 VFM  plan-1  S09  0.020
 VFM  plan-1  S01  0.020
 VFM  plan-2  C08  0.020
 VFM  plan-2  C11  0.020
 VFM  plan-2  C12  0.020
 VFM  plan-2  N10  0.020
 VFM  plan-2  O14  0.020
 VFM  plan-2  H10  0.020

