# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:36:27 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=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
 VFG  VFG  N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide  ligand  22  14  .  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_VFG
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
 VFG  C13  C  CH3   0  -0.662  -7.0033   8.3491  11.7794
 VFG  C05  C  CR5   0  -0.178  -5.2906   2.8173  15.6190
 VFG  C08  C  CR5   0   0.345  -4.8854   4.6527  14.2493
 VFG  C11  C  C     0   0.585  -5.9905   6.4022  13.0241
 VFG  C12  C  CH2   0  -0.586  -5.7398   7.5917  12.1423
 VFG  N04  N  NC2   0  -0.883  -5.4361   0.1877  15.9153
 VFG  N06  N  N     0  -0.182  -4.0353   3.0070  15.4248
 VFG  N07  N  N     0  -0.292  -3.7887   4.0596  14.6350
 VFG  N10  N  NH1   0  -0.700  -4.8595   5.7488  13.4469
 VFG  O02  O  OS    0  -0.640  -5.2525   1.6001  17.9443
 VFG  O03  O  OS    0  -0.642  -7.3725   1.7462  16.5958
 VFG  O14  O  O     0  -0.441  -7.0852   6.0032  13.3645
 VFG  S09  S  S2    0   0.300  -6.3399   3.9406  14.8403
 VFG  H1   H  HCH3  0   0.244  -6.7520   9.1951  11.1418
 VFG  H2   H  HCH3  0   0.236  -7.7084   7.7211  11.2370
 VFG  H3   H  HCH3  0   0.236  -7.5063   8.7375  12.6639
 VFG  H4   H  HCH2  0   0.289  -5.2282   7.2368  11.2422
 VFG  H5   H  HCH2  0   0.284  -5.0256   8.2481  12.6473
 VFG  H6   H  HNC2  0   0.433  -5.2048  -0.5610  16.5590
 VFG  H7   H  HNC2  0   0.428  -6.0411  -0.1233  15.1639
 VFG  H8   H  HNH1  0   0.440  -3.9453   6.0846  13.1737
 VFG  S01  S  S     0   1.387  -5.9353   1.5472  16.6676

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
 VFG  C13  C12  single    1.517  0.020  1.517
 VFG  C12  C11  single    1.502  0.020  1.502
 VFG  C11  O14  double    1.214  0.020  1.214
 VFG  C11  N10  single    1.373  0.020  1.373
 VFG  N10  C08  single    1.359  0.020  1.359
 VFG  C08  N07  aromatic  1.305  0.020  1.305
 VFG  C08  S09  aromatic  1.724  0.020  1.724
 VFG  N07  N06  aromatic  1.339  0.020  1.339
 VFG  S09  C05  aromatic  1.723  0.020  1.723
 VFG  N06  C05  aromatic  1.284  0.020  1.284
 VFG  C05  S01  single    1.769  0.020  1.769
 VFG  N04  S01  single    1.632  0.020  1.632
 VFG  O03  S01  double    1.453  0.020  1.453
 VFG  S01  O02  double    1.449  0.020  1.449
 VFG  C13  H1   single    0.970  0.020  1.090
 VFG  C13  H2   single    0.970  0.020  1.090
 VFG  C13  H3   single    0.970  0.020  1.090
 VFG  C12  H4   single    0.970  0.020  1.090
 VFG  C12  H5   single    0.970  0.020  1.090
 VFG  N04  H6   single    0.890  0.020  1.040
 VFG  N04  H7   single    0.890  0.020  1.040
 VFG  N10  H8   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
 VFG  H3   C13  H2   108.14  3.000
 VFG  H3   C13  H1   107.76  3.000
 VFG  H2   C13  H1   107.81  3.000
 VFG  H3   C13  C12  111.62  3.000
 VFG  H2   C13  C12  111.75  3.000
 VFG  H1   C13  C12  109.62  3.000
 VFG  S09  C05  S01  120.93  3.000
 VFG  S01  C05  N06  123.51  3.000
 VFG  S09  C05  N06  115.50  3.000
 VFG  S09  C08  N10  123.49  3.000
 VFG  S09  C08  N07  114.83  3.000
 VFG  N10  C08  N07  121.68  3.000
 VFG  O14  C11  N10  120.01  3.000
 VFG  N10  C11  C12  114.85  3.000
 VFG  O14  C11  C12  125.14  3.000
 VFG  H5   C12  H4   105.62  3.000
 VFG  H5   C12  C11  108.26  3.000
 VFG  H4   C12  C11  107.70  3.000
 VFG  H5   C12  C13  110.77  3.000
 VFG  H4   C12  C13  110.76  3.000
 VFG  C11  C12  C13  113.38  3.000
 VFG  H7   N04  H6   112.34  3.000
 VFG  H7   N04  S01  114.50  3.000
 VFG  H6   N04  S01  113.09  3.000
 VFG  N07  N06  C05  112.66  3.000
 VFG  N06  N07  C08  112.14  3.000
 VFG  H8   N10  C11  120.22  3.000
 VFG  H8   N10  C08  116.40  3.000
 VFG  C11  N10  C08  123.38  3.000
 VFG  C08  S09  C05   84.86  3.000
 VFG  O03  S01  O02  120.32  3.000
 VFG  O02  S01  N04  107.00  3.000
 VFG  O03  S01  N04  113.20  3.000
 VFG  O02  S01  C05  108.93  3.000
 VFG  O03  S01  C05  103.47  3.000
 VFG  N04  S01  C05  102.32  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
 VFG  CONST_01  N07  C08  S09  C05     0.00   0.0  0
 VFG  CONST_02  C08  N07  N06  C05     0.00   0.0  0
 VFG  CONST_03  N06  C05  S09  C08     0.00   0.0  0
 VFG  CONST_04  S09  C08  N07  N06     0.00   0.0  0
 VFG  CONST_05  S09  C05  N06  N07     0.00   0.0  0
 VFG  CONST_06  N10  C08  S09  C05   180.00   0.0  0
 VFG  CONST_07  S01  C05  S09  C08   180.00   0.0  0
 VFG  CONST_08  N10  C08  N07  N06   180.00   0.0  0
 VFG  CONST_09  S01  C05  N06  N07   180.00   0.0  0
 VFG  CONST_10  N07  C08  N10  C11   180.00   0.0  0
 VFG  CONST_11  S09  C08  N10  C11     0.00   0.0  0
 VFG  CONST_12  H8   N10  C08  N07     0.00   0.0  0
 VFG  CONST_13  C12  C11  N10  C08   180.00   0.0  0
 VFG  CONST_14  O14  C11  N10  C08     0.00   0.0  0
 VFG  Var_01    S09  C05  S01  N04   119.39  30.0  1
 VFG  Var_02    H6   N04  S01  C05   145.38  30.0  3
 VFG  Var_03    O14  C11  C12  C13     4.50  30.0  3
 VFG  Var_04    H1   C13  C12  C11  -179.99  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
 VFG  plan-1  C05  0.020
 VFG  plan-1  C08  0.020
 VFG  plan-1  N06  0.020
 VFG  plan-1  N07  0.020
 VFG  plan-1  N10  0.020
 VFG  plan-1  S09  0.020
 VFG  plan-1  S01  0.020
 VFG  plan-2  C08  0.020
 VFG  plan-2  C11  0.020
 VFG  plan-2  C12  0.020
 VFG  plan-2  N10  0.020
 VFG  plan-2  O14  0.020
 VFG  plan-2  H8   0.020

