# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:12:06 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl
#
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
 D9Z  D9Z  5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide  ligand  22  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D9Z
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
 D9Z  O2    O   OS    0  -0.630  -3.9393  -0.4140  -1.6845
 D9Z  S1    S   S     0   1.389  -3.4578  -0.0536  -0.3696
 D9Z  O1    O   OS    0  -0.641  -3.5024   1.3121   0.1105
 D9Z  N3    N   NC2   0  -0.869  -4.2198  -0.9957   0.7071
 D9Z  C8    C   CR5   0  -0.177  -1.7326  -0.4790  -0.3211
 D9Z  S2    S   S2    0   0.319  -0.5349   0.6596   0.1043
 D9Z  N2    N   N     0  -0.178  -1.2912  -1.6546  -0.6107
 D9Z  N1    N   N     0  -0.262   0.0353  -1.7304  -0.5203
 D9Z  C7    C   CR5   0   0.044   0.6071  -0.6107  -0.1620
 D9Z  C1    C   CR6   0   0.212   2.0637  -0.5196  -0.0449
 D9Z  C6    C   CR16  0  -0.281   2.8102  -1.6411  -0.4328
 D9Z  C2    C   CR6   0  -0.154   2.7726   0.5901   0.4220
 D9Z  C3    C   CR16  0  -0.184   4.1575   0.5846   0.5028
 D9Z  C4    C   CR16  0  -0.259   4.8667  -0.5375   0.1138
 D9Z  C5    C   CR16  0  -0.221   4.1879  -1.6542  -0.3566
 D9Z  CL1   CL  CL    0  -0.106   1.9647   2.0332   0.9259
 D9Z  HN3   H   HNC2  0   0.433  -3.9906  -0.8233   1.6790
 D9Z  HN3A  H   HNC2  0   0.434  -4.2574  -1.9809   0.4724
 D9Z  H6    H   HCR6  0   0.281   2.2887  -2.5116  -0.8031
 D9Z  H3    H   HCR6  0   0.292   4.6755   1.4598   0.8692
 D9Z  H4    H   HCR6  0   0.281   5.9463  -0.5350   0.1770
 D9Z  H5    H   HCR6  0   0.276   4.7318  -2.5350  -0.6686

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
 D9Z  O2  S1    double    1.446  0.020  1.446
 D9Z  S1  O1    double    1.448  0.020  1.448
 D9Z  S1  N3    single    1.621  0.020  1.621
 D9Z  S1  C8    single    1.778  0.020  1.778
 D9Z  C8  S2    aromatic  1.706  0.020  1.706
 D9Z  C8  N2    aromatic  1.289  0.020  1.289
 D9Z  S2  C7    aromatic  1.729  0.020  1.729
 D9Z  N2  N1    aromatic  1.332  0.020  1.332
 D9Z  N1  C7    aromatic  1.307  0.020  1.307
 D9Z  C7  C1    single    1.464  0.020  1.464
 D9Z  C1  C6    aromatic  1.402  0.020  1.402
 D9Z  C1  C2    aromatic  1.397  0.020  1.397
 D9Z  C6  C5    aromatic  1.380  0.020  1.380
 D9Z  C2  C3    aromatic  1.387  0.020  1.387
 D9Z  C2  CL1   single    1.729  0.020  1.729
 D9Z  C3  C4    aromatic  1.383  0.020  1.383
 D9Z  C4  C5    aromatic  1.389  0.020  1.389
 D9Z  N3  HN3   single    0.890  0.020  1.040
 D9Z  N3  HN3A  single    0.890  0.020  1.040
 D9Z  C6  H6    single    0.930  0.020  1.080
 D9Z  C3  H3    single    0.930  0.020  1.080
 D9Z  C4  H4    single    0.930  0.020  1.080
 D9Z  C5  H5    single    0.930  0.020  1.080

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
 D9Z  C8    S1  N3   107.40  3.000
 D9Z  C8    S1  O1   104.27  3.000
 D9Z  N3    S1  O1   108.26  3.000
 D9Z  C8    S1  O2   106.76  3.000
 D9Z  N3    S1  O2   107.62  3.000
 D9Z  O1    S1  O2   121.75  3.000
 D9Z  HN3A  N3  HN3  113.32  3.000
 D9Z  HN3A  N3  S1   115.38  3.000
 D9Z  HN3   N3  S1   115.58  3.000
 D9Z  N2    C8  S2   115.11  3.000
 D9Z  N2    C8  S1   123.00  3.000
 D9Z  S2    C8  S1   121.89  3.000
 D9Z  C7    S2  C8    86.27  3.000
 D9Z  N1    N2  C8   112.20  3.000
 D9Z  C7    N1  N2   113.92  3.000
 D9Z  C1    C7  N1   120.68  3.000
 D9Z  C1    C7  S2   126.81  3.000
 D9Z  N1    C7  S2   112.49  3.000
 D9Z  C2    C1  C6   117.23  3.000
 D9Z  C2    C1  C7   125.51  3.000
 D9Z  C6    C1  C7   117.25  3.000
 D9Z  H6    C6  C5   119.56  3.000
 D9Z  H6    C6  C1   118.84  3.000
 D9Z  C5    C6  C1   121.60  3.000
 D9Z  CL1   C2  C3   116.93  3.000
 D9Z  CL1   C2  C1   121.55  3.000
 D9Z  C3    C2  C1   121.52  3.000
 D9Z  H3    C3  C4   120.43  3.000
 D9Z  H3    C3  C2   119.66  3.000
 D9Z  C4    C3  C2   119.91  3.000
 D9Z  H4    C4  C5   120.63  3.000
 D9Z  H4    C4  C3   119.57  3.000
 D9Z  C5    C4  C3   119.80  3.000
 D9Z  H5    C5  C4   120.45  3.000
 D9Z  H5    C5  C6   119.61  3.000
 D9Z  C4    C5  C6   119.93  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
 D9Z  CONST_01  N1   C7  S2  C8    0.00   0.0  0
 D9Z  CONST_02  C1   C7  S2  C8  180.00   0.0  0
 D9Z  CONST_03  C7   N1  N2  C8    0.00   0.0  0
 D9Z  CONST_04  N1   N2  C8  S2    0.00   0.0  0
 D9Z  CONST_05  N2   N1  C7  S2    0.00   0.0  0
 D9Z  CONST_06  C6   C1  C7  S2  180.00   0.0  0
 D9Z  CONST_07  C2   C1  C7  S2    0.00   0.0  0
 D9Z  CONST_08  C7   S2  C8  N2    0.00   0.0  0
 D9Z  CONST_09  C1   C7  N1  N2  180.00   0.0  0
 D9Z  CONST_10  C6   C1  C7  N1    0.00   0.0  0
 D9Z  CONST_11  C2   C1  C7  N1  180.00   0.0  0
 D9Z  CONST_12  C5   C6  C1  C7  180.00   0.0  0
 D9Z  CONST_13  C3   C2  C1  C7  180.00   0.0  0
 D9Z  CONST_14  C4   C5  C6  C1    0.00   0.0  0
 D9Z  CONST_15  C4   C3  C2  C1    0.00   0.0  0
 D9Z  CONST_16  C3   C2  C1  C6    0.00   0.0  0
 D9Z  CONST_17  C3   C4  C5  C6    0.00   0.0  0
 D9Z  CONST_18  C5   C6  C1  C2    0.00   0.0  0
 D9Z  CONST_19  C5   C4  C3  C2    0.00   0.0  0
 D9Z  CONST_20  C7   S2  C8  S1  180.00   0.0  0
 D9Z  CONST_21  N1   N2  C8  S1  180.00   0.0  0
 D9Z  CONST_22  CL1  C2  C1  C7    0.00   0.0  0
 D9Z  CONST_23  CL1  C2  C1  C6  180.00   0.0  0
 D9Z  CONST_24  CL1  C2  C3  C4  180.00   0.0  0
 D9Z  CONST_25  H6   C6  C1  C7    0.00   0.0  0
 D9Z  CONST_26  H5   C5  C6  C1  180.00   0.0  0
 D9Z  CONST_27  H3   C3  C2  C1  180.00   0.0  0
 D9Z  CONST_28  H4   C4  C5  C6  180.00   0.0  0
 D9Z  Var_01    S2   C8  S1  O2  125.70  30.0  2
 D9Z  Var_02    HN3  N3  S1  C8   67.15  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
 D9Z  plan-1  S1   0.020
 D9Z  plan-1  C8   0.020
 D9Z  plan-1  S2   0.020
 D9Z  plan-1  N2   0.020
 D9Z  plan-1  N1   0.020
 D9Z  plan-1  C7   0.020
 D9Z  plan-1  C1   0.020
 D9Z  plan-2  C7   0.020
 D9Z  plan-2  C1   0.020
 D9Z  plan-2  C6   0.020
 D9Z  plan-2  C2   0.020
 D9Z  plan-2  C3   0.020
 D9Z  plan-2  C4   0.020
 D9Z  plan-2  C5   0.020
 D9Z  plan-2  CL1  0.020
 D9Z  plan-2  H6   0.020
 D9Z  plan-2  H3   0.020
 D9Z  plan-2  H4   0.020
 D9Z  plan-2  H5   0.020

