# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:30:46 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: 2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(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
 VGS  VGS  2,2-dimethyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide  ligand  28  16  .  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_VGS
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
 VGS  C13  C  CH3   0  -0.631  -6.8628   8.6635  12.7840
 VGS  C15  C  CH3   0  -0.639  -4.8626   8.9661  14.2591
 VGS  C05  C  CR5   0  -0.179  -5.1830   2.7002  15.8009
 VGS  C08  C  CR5   0   0.343  -4.7379   4.7699  14.8392
 VGS  C11  C  C     0   0.639  -5.7953   6.6943  13.8557
 VGS  C12  C  CT    0  -0.280  -5.5355   8.0526  13.2247
 VGS  C16  C  CH3   0  -0.641  -4.6190   7.8847  12.0042
 VGS  N04  N  NC2   0  -0.882  -5.3809   0.0806  15.4521
 VGS  N06  N  N     0  -0.181  -3.9235   2.9479  15.7493
 VGS  N07  N  N     0  -0.292  -3.6546   4.1368  15.1966
 VGS  N10  N  NH1   0  -0.704  -4.6823   5.9968  14.2569
 VGS  O02  O  OS    0  -0.641  -7.2825   1.4587  16.5119
 VGS  O03  O  OS    0  -0.640  -5.1512   0.9594  17.7595
 VGS  O14  O  O     0  -0.433  -6.8940   6.2063  14.0251
 VGS  S09  S  S2    0   0.303  -6.2080   3.9315  15.1677
 VGS  H1   H  HCH3  0   0.238  -7.5518   8.7921  13.6185
 VGS  H2   H  HCH3  0   0.237  -6.6783   9.6482  12.3535
 VGS  H3   H  HCH3  0   0.238  -7.3558   8.0557  12.0252
 VGS  H4   H  HCH3  0   0.248  -5.4772   9.0849  15.1521
 VGS  H5   H  HCH3  0   0.235  -3.8824   8.6005  14.5683
 VGS  H6   H  HCH3  0   0.251  -4.7140   9.9526  13.8186
 VGS  H7   H  HCH3  0   0.234  -3.6248   7.5201  12.2653
 VGS  H8   H  HCH3  0   0.248  -5.0491   7.2030  11.2695
 VGS  H9   H  HCH3  0   0.251  -4.4852   8.8544  11.5237
 VGS  H10  H  HNC2  0   0.432  -5.1746  -0.8080  15.8955
 VGS  H11  H  HNC2  0   0.428  -5.9995  -0.0262  14.6561
 VGS  H12  H  HNH1  0   0.433  -3.7545   6.3750  14.1227
 VGS  S01  S  S     0   1.386  -5.8489   1.2272  16.5185

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
 VGS  C16  C12  single    1.535  0.020  1.535
 VGS  C13  C12  single    1.526  0.020  1.526
 VGS  C12  C11  single    1.520  0.020  1.520
 VGS  C12  C15  single    1.535  0.020  1.535
 VGS  C11  N10  single    1.373  0.020  1.373
 VGS  C11  O14  double    1.214  0.020  1.214
 VGS  N10  C08  single    1.359  0.020  1.359
 VGS  C08  N07  aromatic  1.305  0.020  1.305
 VGS  C08  S09  aromatic  1.724  0.020  1.724
 VGS  N07  N06  aromatic  1.338  0.020  1.338
 VGS  S09  C05  aromatic  1.723  0.020  1.723
 VGS  N06  C05  aromatic  1.285  0.020  1.285
 VGS  C05  S01  single    1.769  0.020  1.769
 VGS  N04  S01  single    1.634  0.020  1.634
 VGS  O02  S01  double    1.452  0.020  1.452
 VGS  S01  O03  double    1.449  0.020  1.449
 VGS  C13  H1   single    0.970  0.020  1.090
 VGS  C13  H2   single    0.970  0.020  1.090
 VGS  C13  H3   single    0.970  0.020  1.090
 VGS  C15  H4   single    0.970  0.020  1.090
 VGS  C15  H5   single    0.970  0.020  1.090
 VGS  C15  H6   single    0.970  0.020  1.090
 VGS  C16  H7   single    0.970  0.020  1.090
 VGS  C16  H8   single    0.970  0.020  1.090
 VGS  C16  H9   single    0.970  0.020  1.090
 VGS  N04  H10  single    0.890  0.020  1.040
 VGS  N04  H11  single    0.890  0.020  1.040
 VGS  N10  H12  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
 VGS  H3   C13  H2   107.77  3.000
 VGS  H3   C13  H1   108.24  3.000
 VGS  H2   C13  H1   107.63  3.000
 VGS  H3   C13  C12  111.78  3.000
 VGS  H2   C13  C12  109.16  3.000
 VGS  H1   C13  C12  112.08  3.000
 VGS  H6   C15  H5   107.17  3.000
 VGS  H6   C15  H4   108.00  3.000
 VGS  H5   C15  H4   108.11  3.000
 VGS  H6   C15  C12  109.01  3.000
 VGS  H5   C15  C12  112.67  3.000
 VGS  H4   C15  C12  111.68  3.000
 VGS  S09  C05  S01  121.36  3.000
 VGS  S01  C05  N06  123.09  3.000
 VGS  S09  C05  N06  115.52  3.000
 VGS  S09  C08  N10  123.75  3.000
 VGS  S09  C08  N07  114.82  3.000
 VGS  N10  C08  N07  121.43  3.000
 VGS  O14  C11  N10  119.24  3.000
 VGS  O14  C11  C12  124.87  3.000
 VGS  N10  C11  C12  115.88  3.000
 VGS  C16  C12  C11  109.53  3.000
 VGS  C11  C12  C15  109.08  3.000
 VGS  C16  C12  C15  109.81  3.000
 VGS  C15  C12  C13  109.73  3.000
 VGS  C11  C12  C13  109.20  3.000
 VGS  C16  C12  C13  109.48  3.000
 VGS  H9   C16  H8   107.90  3.000
 VGS  H9   C16  H7   106.91  3.000
 VGS  H8   C16  H7   108.17  3.000
 VGS  H9   C16  C12  109.04  3.000
 VGS  H8   C16  C12  111.62  3.000
 VGS  H7   C16  C12  112.98  3.000
 VGS  H11  N04  H10  112.03  3.000
 VGS  H11  N04  S01  114.30  3.000
 VGS  H10  N04  S01  112.81  3.000
 VGS  N07  N06  C05  112.64  3.000
 VGS  N06  N07  C08  112.17  3.000
 VGS  H12  N10  C11  121.00  3.000
 VGS  H12  N10  C08  115.61  3.000
 VGS  C11  N10  C08  123.39  3.000
 VGS  C08  S09  C05   84.85  3.000
 VGS  O03  S01  O02  120.58  3.000
 VGS  O03  S01  N04  106.94  3.000
 VGS  O02  S01  N04  113.05  3.000
 VGS  O03  S01  C05  108.68  3.000
 VGS  O02  S01  C05  103.71  3.000
 VGS  N04  S01  C05  102.23  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
 VGS  CONST_01  N07  C08  S09  C05    0.00   0.0  0
 VGS  CONST_02  C08  N07  N06  C05    0.00   0.0  0
 VGS  CONST_03  N06  C05  S09  C08    0.00   0.0  0
 VGS  CONST_04  S09  C08  N07  N06    0.00   0.0  0
 VGS  CONST_05  S09  C05  N06  N07    0.00   0.0  0
 VGS  CONST_06  N10  C08  S09  C05  180.00   0.0  0
 VGS  CONST_07  S01  C05  S09  C08  180.00   0.0  0
 VGS  CONST_08  N10  C08  N07  N06  180.00   0.0  0
 VGS  CONST_09  S01  C05  N06  N07  180.00   0.0  0
 VGS  CONST_10  N07  C08  N10  C11  180.00   0.0  0
 VGS  CONST_11  S09  C08  N10  C11    0.00   0.0  0
 VGS  CONST_12  H12  N10  C08  N07    0.00   0.0  0
 VGS  CONST_13  C12  C11  N10  C08  180.00   0.0  0
 VGS  CONST_14  O14  C11  N10  C08    0.00   0.0  0
 VGS  Var_01    S09  C05  S01  N04  112.68  30.0  1
 VGS  Var_02    H10  N04  S01  C05  146.16  30.0  3
 VGS  Var_03    N10  C11  C12  C13  177.59  30.0  3
 VGS  Var_04    H7   C16  C12  C13  175.73  30.0  3
 VGS  Var_05    H4   C15  C12  C13   61.15  30.0  3
 VGS  Var_06    H1   C13  C12  C15  -60.01  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
 VGS  plan-1  C05  0.020
 VGS  plan-1  C08  0.020
 VGS  plan-1  N06  0.020
 VGS  plan-1  N07  0.020
 VGS  plan-1  N10  0.020
 VGS  plan-1  S09  0.020
 VGS  plan-1  S01  0.020
 VGS  plan-2  C08  0.020
 VGS  plan-2  C11  0.020
 VGS  plan-2  C12  0.020
 VGS  plan-2  N10  0.020
 VGS  plan-2  O14  0.020
 VGS  plan-2  H12  0.020

