# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:56:36 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(S)cc(O)c2n1
#
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
 DQL  DQL  2-azanyl-6-sulfanyl-1,3-benzothiazol-4-ol  ligand  18  12  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DQL
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
 DQL  CAD  C  CR16  0  -0.355   8.9876   9.2451  2.7187
 DQL  CAJ  C  CR6   0   0.327   8.4297   9.8613  3.8282
 DQL  OAB  O  OH1   0  -0.624   7.3970   9.2832  4.4640
 DQL  CAL  C  CR56  0   0.255   8.9610  11.0757  4.2721
 DQL  NAF  N  N     0  -0.470   8.4911  11.7736  5.3568
 DQL  CAI  C  CR5   0   0.284   9.1709  12.8588  5.5267
 DQL  NAA  N  NH2   0  -0.819   8.9908  13.7360  6.5274
 DQL  SAG  S  S2    0   0.178  10.4668  13.1315  4.3584
 DQL  CAK  C  CR56  0  -0.231  10.0337  11.6375  3.5787
 DQL  CAE  C  CR16  0  -0.320  10.5950  11.0498  2.4549
 DQL  CAH  C  CR6   0  -0.138  10.0550   9.8391  2.0373
 DQL  SAC  S  S2    0  -0.174  10.8024   9.0598  0.6366
 DQL  H1   H  HCR6  0   0.270   8.5848   8.2958  2.3882
 DQL  H2   H  HOH1  0   0.474   7.1284   9.8388  5.2081
 DQL  H3   H  HNH2  0   0.412   9.3796  14.6610  6.4601
 DQL  H4   H  HNH2  0   0.409   8.1349  13.6647  7.0540
 DQL  H5   H  HCR6  0   0.279  11.4128  11.5167  1.9221
 DQL  H6   H  HSH1  0   0.243   9.8299   8.1821  0.3707

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
 DQL  SAC  CAH  single    1.769  0.020  1.769
 DQL  CAH  CAE  aromatic  1.390  0.020  1.390
 DQL  CAH  CAD  aromatic  1.399  0.020  1.399
 DQL  CAE  CAK  aromatic  1.387  0.020  1.387
 DQL  CAD  CAJ  aromatic  1.386  0.020  1.386
 DQL  CAK  CAL  aromatic  1.395  0.020  1.395
 DQL  CAK  SAG  aromatic  1.740  0.020  1.740
 DQL  CAJ  CAL  aromatic  1.398  0.020  1.398
 DQL  CAJ  OAB  single    1.343  0.020  1.343
 DQL  CAL  NAF  aromatic  1.373  0.020  1.373
 DQL  SAG  CAI  aromatic  1.766  0.020  1.766
 DQL  NAF  CAI  aromatic  1.292  0.020  1.292
 DQL  CAI  NAA  single    1.343  0.020  1.343
 DQL  CAD  H1   single    0.930  0.020  1.080
 DQL  OAB  H2   single    0.850  0.020  0.980
 DQL  NAA  H3   single    0.890  0.020  1.040
 DQL  NAA  H4   single    0.890  0.020  1.040
 DQL  CAE  H5   single    0.930  0.020  1.080
 DQL  SAC  H6   single    1.200  0.020  1.300

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
 DQL  H1   CAD  CAH  120.49  3.000
 DQL  H1   CAD  CAJ  118.96  3.000
 DQL  CAH  CAD  CAJ  120.54  3.000
 DQL  CAL  CAJ  OAB  121.05  3.000
 DQL  OAB  CAJ  CAD  119.79  3.000
 DQL  CAL  CAJ  CAD  119.17  3.000
 DQL  H2   OAB  CAJ  109.30  3.000
 DQL  CAK  CAL  NAF  116.81  3.000
 DQL  NAF  CAL  CAJ  124.23  3.000
 DQL  CAK  CAL  CAJ  118.96  3.000
 DQL  CAI  NAF  CAL  110.55  3.000
 DQL  SAG  CAI  NAA  119.38  3.000
 DQL  NAA  CAI  NAF  125.19  3.000
 DQL  SAG  CAI  NAF  115.39  3.000
 DQL  H4   NAA  H3   115.38  3.000
 DQL  H4   NAA  CAI  117.21  3.000
 DQL  H3   NAA  CAI  119.94  3.000
 DQL  CAK  SAG  CAI   88.93  3.000
 DQL  CAE  CAK  SAG  128.77  3.000
 DQL  SAG  CAK  CAL  108.32  3.000
 DQL  CAE  CAK  CAL  122.90  3.000
 DQL  H5   CAE  CAH  121.43  3.000
 DQL  H5   CAE  CAK  121.48  3.000
 DQL  CAH  CAE  CAK  117.09  3.000
 DQL  SAC  CAH  CAE  117.23  3.000
 DQL  CAE  CAH  CAD  121.33  3.000
 DQL  SAC  CAH  CAD  121.41  3.000
 DQL  H6   SAC  CAH   98.01  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
 DQL  CONST_01  CAK  CAE  CAH  CAD    0.00  0.0  0
 DQL  CONST_02  CAK  CAL  CAJ  CAD    0.00  0.0  0
 DQL  CONST_03  NAF  CAL  CAJ  CAD  180.00  0.0  0
 DQL  CONST_04  CAE  CAH  CAD  CAJ    0.00  0.0  0
 DQL  CONST_05  CAE  CAK  CAL  CAJ    0.00  0.0  0
 DQL  CONST_06  SAG  CAK  CAL  CAJ  180.00  0.0  0
 DQL  CONST_07  CAI  NAF  CAL  CAJ  180.00  0.0  0
 DQL  CONST_08  CAH  CAE  CAK  CAL    0.00  0.0  0
 DQL  CONST_09  CAI  SAG  CAK  CAL    0.00  0.0  0
 DQL  CONST_10  CAH  CAD  CAJ  CAL    0.00  0.0  0
 DQL  CONST_11  SAG  CAI  NAF  CAL    0.00  0.0  0
 DQL  CONST_12  CAE  CAK  CAL  NAF  180.00  0.0  0
 DQL  CONST_13  SAG  CAK  CAL  NAF    0.00  0.0  0
 DQL  CONST_14  CAK  SAG  CAI  NAF    0.00  0.0  0
 DQL  CONST_15  CAE  CAK  SAG  CAI  180.00  0.0  0
 DQL  CONST_16  CAK  CAL  NAF  CAI    0.00  0.0  0
 DQL  CONST_17  CAH  CAE  CAK  SAG  180.00  0.0  0
 DQL  CONST_18  SAC  CAH  CAD  CAJ  180.00  0.0  0
 DQL  CONST_19  CAH  CAD  CAJ  OAB  180.00  0.0  0
 DQL  CONST_20  CAK  CAL  CAJ  OAB  180.00  0.0  0
 DQL  CONST_21  NAF  CAL  CAJ  OAB    0.00  0.0  0
 DQL  CONST_22  NAA  CAI  NAF  CAL  180.00  0.0  0
 DQL  CONST_23  CAK  SAG  CAI  NAA  180.00  0.0  0
 DQL  CONST_24  SAC  CAH  CAE  CAK  180.00  0.0  0
 DQL  CONST_25  H5   CAE  CAH  CAD  180.00  0.0  0
 DQL  CONST_26  H1   CAD  CAJ  CAL  180.00  0.0  0

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
 DQL  plan-1  CAD  0.020
 DQL  plan-1  CAJ  0.020
 DQL  plan-1  OAB  0.020
 DQL  plan-1  CAL  0.020
 DQL  plan-1  NAF  0.020
 DQL  plan-1  CAI  0.020
 DQL  plan-1  NAA  0.020
 DQL  plan-1  SAG  0.020
 DQL  plan-1  CAK  0.020
 DQL  plan-1  CAE  0.020
 DQL  plan-1  CAH  0.020
 DQL  plan-1  SAC  0.020
 DQL  plan-1  H1   0.020
 DQL  plan-1  H5   0.020
 DQL  plan-2  CAI  0.020
 DQL  plan-2  NAA  0.020
 DQL  plan-2  H3   0.020
 DQL  plan-2  H4   0.020

