# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:52:53 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 VFJ  VFJ  N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide  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_VFJ
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
 VFJ  C13  C  CH2   0  -0.453  -4.0567   8.8286  13.5723
 VFJ  C15  C  CH3   0  -0.665  -4.6763   9.2268  14.9043
 VFJ  C05  C  CR5   0  -0.178  -4.6711   2.7157  15.7611
 VFJ  C08  C  CR5   0   0.346  -4.1805   4.6852  14.6273
 VFJ  C11  C  C     0   0.544  -5.2033   6.5623  13.5247
 VFJ  C12  C  CH2   0  -0.575  -4.9084   7.8327  12.7801
 VFJ  N04  N  NC2   0  -0.883  -4.8272   0.0711  15.7437
 VFJ  N06  N  N     0  -0.182  -3.4058   2.9161  15.6670
 VFJ  N07  N  N     0  -0.291  -3.1106   4.0469  15.0139
 VFJ  N10  N  NH1   0  -0.688  -4.1024   5.8582  13.9442
 VFJ  O02  O  OS    0  -0.642  -6.8091   1.5484  16.4739
 VFJ  O03  O  OS    0  -0.640  -4.7791   1.2403  17.9294
 VFJ  O14  O  O     0  -0.435  -6.3173   6.1392  13.7628
 VFJ  S09  S  S2    0   0.303  -5.6694   3.9236  15.0466
 VFJ  H1   H  HCH2  0   0.231  -3.0502   8.4330  13.7303
 VFJ  H2   H  HCH2  0   0.256  -3.9280   9.7129  12.9464
 VFJ  H3   H  HCH3  0   0.242  -4.0800   9.9985  15.3903
 VFJ  H4   H  HCH3  0   0.228  -5.6850   9.6205  14.7694
 VFJ  H5   H  HCH3  0   0.224  -4.7376   8.3841  15.5954
 VFJ  H6   H  HCH2  0   0.293  -4.3992   7.5713  11.8477
 VFJ  H7   H  HCH2  0   0.276  -5.8635   8.2848  12.5141
 VFJ  H8   H  HNC2  0   0.433  -4.6400  -0.7483  16.3109
 VFJ  H9   H  HNC2  0   0.428  -5.3809  -0.1481  14.9235
 VFJ  H10  H  HNH1  0   0.438  -3.1703   6.1938  13.7411
 VFJ  S01  S  S     0   1.387  -5.3789   1.3371  16.6143

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
 VFJ  C12  C11  single    1.502  0.020  1.502
 VFJ  C12  C13  single    1.531  0.020  1.531
 VFJ  C11  O14  double    1.215  0.020  1.215
 VFJ  C11  N10  single    1.373  0.020  1.373
 VFJ  C13  C15  single    1.522  0.020  1.522
 VFJ  N10  C08  single    1.360  0.020  1.360
 VFJ  C08  N07  aromatic  1.305  0.020  1.305
 VFJ  C08  S09  aromatic  1.724  0.020  1.724
 VFJ  N07  N06  aromatic  1.339  0.020  1.339
 VFJ  S09  C05  aromatic  1.722  0.020  1.722
 VFJ  N06  C05  aromatic  1.285  0.020  1.285
 VFJ  C05  S01  single    1.769  0.020  1.769
 VFJ  N04  S01  single    1.632  0.020  1.632
 VFJ  O02  S01  double    1.453  0.020  1.453
 VFJ  S01  O03  double    1.449  0.020  1.449
 VFJ  C13  H1   single    0.970  0.020  1.090
 VFJ  C13  H2   single    0.970  0.020  1.090
 VFJ  C15  H3   single    0.970  0.020  1.090
 VFJ  C15  H4   single    0.970  0.020  1.090
 VFJ  C15  H5   single    0.970  0.020  1.090
 VFJ  C12  H6   single    0.970  0.020  1.090
 VFJ  C12  H7   single    0.970  0.020  1.090
 VFJ  N04  H8   single    0.890  0.020  1.040
 VFJ  N04  H9   single    0.890  0.020  1.040
 VFJ  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
 VFJ  H2   C13  H1   105.52  3.000
 VFJ  H2   C13  C12  107.22  3.000
 VFJ  H1   C13  C12  110.58  3.000
 VFJ  H2   C13  C15  109.76  3.000
 VFJ  H1   C13  C15  110.06  3.000
 VFJ  C12  C13  C15  113.36  3.000
 VFJ  H5   C15  H4   107.75  3.000
 VFJ  H5   C15  H3   107.16  3.000
 VFJ  H4   C15  H3   107.79  3.000
 VFJ  H5   C15  C13  112.02  3.000
 VFJ  H4   C15  C13  111.25  3.000
 VFJ  H3   C15  C13  110.67  3.000
 VFJ  S09  C05  S01  120.98  3.000
 VFJ  S01  C05  N06  123.44  3.000
 VFJ  S09  C05  N06  115.54  3.000
 VFJ  S09  C08  N10  123.57  3.000
 VFJ  S09  C08  N07  114.84  3.000
 VFJ  N10  C08  N07  121.60  3.000
 VFJ  O14  C11  N10  119.79  3.000
 VFJ  N10  C11  C12  115.34  3.000
 VFJ  O14  C11  C12  124.87  3.000
 VFJ  H7   C12  H6   107.40  3.000
 VFJ  H7   C12  C11  107.45  3.000
 VFJ  H6   C12  C11  108.17  3.000
 VFJ  H7   C12  C13  110.12  3.000
 VFJ  H6   C12  C13  109.72  3.000
 VFJ  C11  C12  C13  113.76  3.000
 VFJ  H9   N04  H8   112.25  3.000
 VFJ  H9   N04  S01  114.50  3.000
 VFJ  H8   N04  S01  113.00  3.000
 VFJ  N07  N06  C05  112.63  3.000
 VFJ  N06  N07  C08  112.15  3.000
 VFJ  H10  N10  C11  120.50  3.000
 VFJ  H10  N10  C08  116.12  3.000
 VFJ  C11  N10  C08  123.37  3.000
 VFJ  C08  S09  C05   84.85  3.000
 VFJ  O03  S01  O02  120.34  3.000
 VFJ  O03  S01  N04  107.00  3.000
 VFJ  O02  S01  N04  113.21  3.000
 VFJ  O03  S01  C05  108.92  3.000
 VFJ  O02  S01  C05  103.52  3.000
 VFJ  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
 VFJ  CONST_01  N07  C08  S09  C05     0.00   0.0  0
 VFJ  CONST_02  C08  N07  N06  C05     0.00   0.0  0
 VFJ  CONST_03  N06  C05  S09  C08     0.00   0.0  0
 VFJ  CONST_04  S09  C08  N07  N06     0.00   0.0  0
 VFJ  CONST_05  S09  C05  N06  N07     0.00   0.0  0
 VFJ  CONST_06  N10  C08  S09  C05   180.00   0.0  0
 VFJ  CONST_07  S01  C05  S09  C08   180.00   0.0  0
 VFJ  CONST_08  N10  C08  N07  N06   180.00   0.0  0
 VFJ  CONST_09  S01  C05  N06  N07   180.00   0.0  0
 VFJ  CONST_10  N07  C08  N10  C11   180.00   0.0  0
 VFJ  CONST_11  S09  C08  N10  C11     0.00   0.0  0
 VFJ  CONST_12  H10  N10  C08  N07     0.00   0.0  0
 VFJ  CONST_13  C12  C11  N10  C08   180.00   0.0  0
 VFJ  CONST_14  O14  C11  N10  C08     0.00   0.0  0
 VFJ  Var_01    S09  C05  S01  N04   119.26  30.0  1
 VFJ  Var_02    H8   N04  S01  C05   145.67  30.0  3
 VFJ  Var_03    O14  C11  C12  C13   122.60  30.0  3
 VFJ  Var_04    C11  C12  C13  C15   -57.43  30.0  2
 VFJ  Var_05    H3   C15  C13  C12  -175.10  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
 VFJ  plan-1  C05  0.020
 VFJ  plan-1  C08  0.020
 VFJ  plan-1  N06  0.020
 VFJ  plan-1  N07  0.020
 VFJ  plan-1  N10  0.020
 VFJ  plan-1  S09  0.020
 VFJ  plan-1  S01  0.020
 VFJ  plan-2  C08  0.020
 VFJ  plan-2  C11  0.020
 VFJ  plan-2  C12  0.020
 VFJ  plan-2  N10  0.020
 VFJ  plan-2  O14  0.020
 VFJ  plan-2  H10  0.020

