# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 17:27:49 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc2cc(O)ccc2n1
#
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
 ZEC  ZEC  6-hydroxy-1,3-benzothiazole-2-sulfonamide  ligand  20  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZEC
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
 ZEC  O1    O  OH1   0  -0.623   4.8851  -0.5792   0.4652
 ZEC  C2    C  CR6   0   0.373   3.6681  -0.1042   0.1583
 ZEC  C7    C  CR16  0  -0.364   2.5736  -0.9007   0.4649
 ZEC  C6    C  CR56  0  -0.225   1.3148  -0.4078   0.1530
 ZEC  S8    S  S2    0   0.297  -0.2226  -1.1626   0.4000
 ZEC  C9    C  CR5   0  -0.194  -0.9534   0.2462  -0.3019
 ZEC  S11   S  S     0   1.385  -2.7228   0.3425  -0.4149
 ZEC  N14   N  NC2   0  -0.890  -3.1349   1.1892   0.9139
 ZEC  O13   O  OS    0  -0.633  -3.0247   1.1134  -1.6023
 ZEC  O12   O  OS    0  -0.649  -3.1772  -1.0262  -0.2518
 ZEC  N10   N  N     0  -0.340  -0.1797   1.1832  -0.6945
 ZEC  C5    C  CR56  0   0.326   1.1282   0.8474  -0.4534
 ZEC  C4    C  CR16  0  -0.281   2.2441   1.6292  -0.7567
 ZEC  C3    C  CR16  0  -0.382   3.4981   1.1533  -0.4512
 ZEC  HO1   H  HOH1  0   0.481   5.5698   0.0571   0.2294
 ZEC  H7    H  HCR6  0   0.288   2.7089  -1.8665   0.9338
 ZEC  H141  H  HNC2  0   0.432  -3.4462   2.1379   0.7499
 ZEC  H142  H  HNC2  0   0.433  -3.6825   0.6829   1.5977
 ZEC  H4    H  HCR6  0   0.281   2.1186   2.5961  -1.2253
 ZEC  H3    H  HCR6  0   0.286   4.3689   1.7561  -0.6816

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
 ZEC  O1   C2    single    1.342  0.020  1.342
 ZEC  O1   HO1   single    0.850  0.020  0.980
 ZEC  C2   C7    aromatic  1.388  0.020  1.388
 ZEC  C2   C3    aromatic  1.408  0.020  1.408
 ZEC  C7   C6    aromatic  1.387  0.020  1.387
 ZEC  C7   H7    single    0.930  0.020  1.080
 ZEC  C6   S8    aromatic  1.730  0.020  1.730
 ZEC  C6   C5    aromatic  1.406  0.020  1.406
 ZEC  S8   C9    aromatic  1.735  0.020  1.735
 ZEC  C9   S11   single    1.776  0.020  1.776
 ZEC  C9   N10   aromatic  1.277  0.020  1.277
 ZEC  S11  N14   single    1.629  0.020  1.629
 ZEC  S11  O13   double    1.448  0.020  1.448
 ZEC  S11  O12   double    1.451  0.020  1.451
 ZEC  N14  H141  single    0.890  0.020  1.040
 ZEC  N14  H142  single    0.890  0.020  1.040
 ZEC  N10  C5    aromatic  1.372  0.020  1.372
 ZEC  C5   C4    aromatic  1.396  0.020  1.396
 ZEC  C4   C3    aromatic  1.376  0.020  1.376
 ZEC  C4   H4    single    0.930  0.020  1.080
 ZEC  C3   H3    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
 ZEC  HO1   O1   C2    110.76  3.000
 ZEC  C3    C2   C7    120.87  3.000
 ZEC  C3    C2   O1    121.65  3.000
 ZEC  C7    C2   O1    117.48  3.000
 ZEC  H7    C7   C6    121.87  3.000
 ZEC  H7    C7   C2    120.62  3.000
 ZEC  C6    C7   C2    117.51  3.000
 ZEC  C5    C6   S8    109.45  3.000
 ZEC  C5    C6   C7    122.30  3.000
 ZEC  S8    C6   C7    128.25  3.000
 ZEC  C9    S8   C6     87.84  3.000
 ZEC  N10   C9   S11   122.99  3.000
 ZEC  N10   C9   S8    117.70  3.000
 ZEC  S11   C9   S8    119.30  3.000
 ZEC  O12   S11  O13   121.94  3.000
 ZEC  O12   S11  N14   108.63  3.000
 ZEC  O13   S11  N14   109.85  3.000
 ZEC  O12   S11  C9    104.70  3.000
 ZEC  O13   S11  C9    106.79  3.000
 ZEC  N14   S11  C9    103.21  3.000
 ZEC  H142  N14  H141  114.34  3.000
 ZEC  H142  N14  S11   115.35  3.000
 ZEC  H141  N14  S11   115.67  3.000
 ZEC  C5    N10  C9    110.13  3.000
 ZEC  C4    C5   N10   125.94  3.000
 ZEC  C4    C5   C6    119.17  3.000
 ZEC  N10   C5   C6    114.88  3.000
 ZEC  H4    C4   C3    120.74  3.000
 ZEC  H4    C4   C5    120.13  3.000
 ZEC  C3    C4   C5    119.13  3.000
 ZEC  H3    C3   C4    119.53  3.000
 ZEC  H3    C3   C2    119.46  3.000
 ZEC  C4    C3   C2    121.01  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
 ZEC  CONST_01  S8    C6   C7   C2   180.00   0.0  0
 ZEC  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 ZEC  CONST_03  C5    C4   C3   C2     0.00   0.0  0
 ZEC  CONST_04  C4    C3   C2   C7     0.00   0.0  0
 ZEC  CONST_05  C9    S8   C6   C7   180.00   0.0  0
 ZEC  CONST_06  N10   C5   C6   C7   180.00   0.0  0
 ZEC  CONST_07  C4    C5   C6   C7     0.00   0.0  0
 ZEC  CONST_08  C3    C2   C7   C6     0.00   0.0  0
 ZEC  CONST_09  N10   C9   S8   C6     0.00   0.0  0
 ZEC  CONST_10  C9    N10  C5   C6     0.00   0.0  0
 ZEC  CONST_11  C3    C4   C5   C6     0.00   0.0  0
 ZEC  CONST_12  N10   C5   C6   S8     0.00   0.0  0
 ZEC  CONST_13  C4    C5   C6   S8   180.00   0.0  0
 ZEC  CONST_14  C5    N10  C9   S8     0.00   0.0  0
 ZEC  CONST_15  C5    C6   S8   C9     0.00   0.0  0
 ZEC  CONST_16  C4    C5   N10  C9   180.00   0.0  0
 ZEC  CONST_17  C3    C4   C5   N10  180.00   0.0  0
 ZEC  CONST_18  C6    C7   C2   O1   180.00   0.0  0
 ZEC  CONST_19  C4    C3   C2   O1   180.00   0.0  0
 ZEC  CONST_20  S11   C9   S8   C6   180.00   0.0  0
 ZEC  CONST_21  C5    N10  C9   S11  180.00   0.0  0
 ZEC  CONST_22  H4    C4   C3   C2   180.00   0.0  0
 ZEC  CONST_23  H3    C3   C2   C7   180.00   0.0  0
 ZEC  CONST_24  H7    C7   C6   S8     0.00   0.0  0
 ZEC  Var_01    N14   S11  C9   S8    95.87  30.0  2
 ZEC  Var_02    H141  N14  S11  C9   107.84  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
 ZEC  plan-1  O1   0.020
 ZEC  plan-1  C2   0.020
 ZEC  plan-1  C7   0.020
 ZEC  plan-1  C6   0.020
 ZEC  plan-1  S8   0.020
 ZEC  plan-1  C9   0.020
 ZEC  plan-1  S11  0.020
 ZEC  plan-1  N10  0.020
 ZEC  plan-1  C5   0.020
 ZEC  plan-1  C4   0.020
 ZEC  plan-1  C3   0.020
 ZEC  plan-1  H7   0.020
 ZEC  plan-1  H4   0.020
 ZEC  plan-1  H3   0.020

