# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:46:43 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: (1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)[C@H](C(=O)Nc1sc2ccccc2n1)c3ccccc3
#
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
 6VX  6VX  '(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid'  ligand  34  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6VX
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
 6VX  O01  O  OS    -1  -0.725   1.8800   1.7405   1.1631
 6VX  S02  S  S      0   1.426   2.1443   1.7508  -0.2832
 6VX  O03  O  OS     0  -0.740   1.1799   2.5720  -1.0511
 6VX  O04  O  OS     0  -0.720   3.5405   2.0089  -0.6469
 6VX  C05  C  CH1    0  -0.747   1.8100   0.0288  -0.8452
 6VX  C06  C  C      0   0.622   0.4420  -0.4382  -0.3811
 6VX  O07  O  O      0  -0.428   0.2545  -1.4891   0.1950
 6VX  N08  N  NH1    0  -0.713  -0.5897   0.3906  -0.7044
 6VX  C09  C  CR5    0   0.295  -1.9046   0.1457  -0.4192
 6VX  N10  N  N      0  -0.445  -2.8251   0.9891  -0.7349
 6VX  C11  C  CR56   0   0.350  -4.0601   0.5207  -0.3560
 6VX  C12  C  CR16   0  -0.314  -5.2718   1.1841  -0.5494
 6VX  C13  C  CR16   0  -0.260  -6.4386   0.5816  -0.1157
 6VX  C14  C  CR16   0  -0.269  -6.4162  -0.6701   0.5071
 6VX  C15  C  CR16   0  -0.284  -5.2216  -1.3414   0.7079
 6VX  C16  C  CR56   0  -0.233  -4.0517  -0.7338   0.2708
 6VX  S17  S  S2     0   0.222  -2.4197  -1.3227   0.3795
 6VX  C18  C  CR6    0   0.203   2.9206  -0.8882  -0.4366
 6VX  C19  C  CR16   0  -0.276   3.1593  -1.2098   0.8988
 6VX  C20  C  CR16   0  -0.246   4.2132  -2.0440   1.2396
 6VX  C21  C  CR16   0  -0.265   5.0455  -2.5651   0.2560
 6VX  C22  C  CR16   0  -0.242   4.8166  -2.2457  -1.0744
 6VX  C23  C  CR16   0  -0.316   3.7601  -1.4112  -1.4146
 6VX  H1   H  HCH1   0   0.348   1.7759   0.0949  -1.9373
 6VX  H2   H  HNH1   0   0.429  -0.3751   1.2949  -1.1202
 6VX  H3   H  HCR6   0   0.262  -5.2877   2.1519  -1.0338
 6VX  H4   H  HCR6   0   0.260  -7.3848   1.0859  -0.2619
 6VX  H5   H  HCR6   0   0.261  -7.3430  -1.1220   0.8344
 6VX  H6   H  HCR6   0   0.272  -5.2042  -2.3098   1.1908
 6VX  H7   H  HCR6   0   0.252   2.5282  -0.8086   1.6796
 6VX  H8   H  HCR6   0   0.256   4.3880  -2.2873   2.2797
 6VX  H9   H  HCR6   0   0.256   5.8684  -3.2142   0.5263
 6VX  H10  H  HCR6   0   0.256   5.4602  -2.6421  -1.8490
 6VX  H11  H  HCR6   0   0.256   3.5872  -1.1645  -2.4555

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
 6VX  O04  S02  deloc     1.466  0.020  1.466
 6VX  O03  S02  deloc     1.481  0.020  1.481
 6VX  O01  S02  deloc     1.470  0.020  1.470
 6VX  S02  C05  single    1.842  0.020  1.842
 6VX  O07  C06  double    1.213  0.020  1.213
 6VX  C05  C06  single    1.518  0.020  1.518
 6VX  C05  C18  single    1.497  0.020  1.497
 6VX  C06  N08  single    1.362  0.020  1.362
 6VX  C18  C23  aromatic  1.391  0.020  1.391
 6VX  C18  C19  aromatic  1.394  0.020  1.394
 6VX  C23  C22  aromatic  1.389  0.020  1.389
 6VX  C19  C20  aromatic  1.387  0.020  1.387
 6VX  N08  C09  single    1.368  0.020  1.368
 6VX  C22  C21  aromatic  1.387  0.020  1.387
 6VX  S17  C09  aromatic  1.749  0.020  1.749
 6VX  S17  C16  aromatic  1.738  0.020  1.738
 6VX  C20  C21  aromatic  1.390  0.020  1.390
 6VX  C09  N10  aromatic  1.288  0.020  1.288
 6VX  C16  C15  aromatic  1.389  0.020  1.389
 6VX  C16  C11  aromatic  1.402  0.020  1.402
 6VX  N10  C11  aromatic  1.374  0.020  1.374
 6VX  C15  C14  aromatic  1.385  0.020  1.385
 6VX  C11  C12  aromatic  1.395  0.020  1.395
 6VX  C14  C13  aromatic  1.398  0.020  1.398
 6VX  C12  C13  aromatic  1.383  0.020  1.383
 6VX  C05  H1   single    0.970  0.020  1.090
 6VX  N08  H2   single    0.860  0.020  1.020
 6VX  C12  H3   single    0.930  0.020  1.080
 6VX  C13  H4   single    0.930  0.020  1.080
 6VX  C14  H5   single    0.930  0.020  1.080
 6VX  C15  H6   single    0.930  0.020  1.080
 6VX  C19  H7   single    0.930  0.020  1.080
 6VX  C20  H8   single    0.930  0.020  1.080
 6VX  C21  H9   single    0.930  0.020  1.080
 6VX  C22  H10  single    0.930  0.020  1.080
 6VX  C23  H11  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
 6VX  C05  S02  O04  105.18  3.000
 6VX  C05  S02  O03  104.00  3.000
 6VX  O04  S02  O03  113.20  3.000
 6VX  C05  S02  O01  105.13  3.000
 6VX  O03  S02  O01  113.38  3.000
 6VX  O04  S02  O01  114.62  3.000
 6VX  H1   C05  C18  109.41  3.000
 6VX  H1   C05  C06  107.19  3.000
 6VX  C18  C05  C06  113.36  3.000
 6VX  H1   C05  S02  104.69  3.000
 6VX  C18  C05  S02  110.77  3.000
 6VX  C06  C05  S02  110.97  3.000
 6VX  N08  C06  O07  121.52  3.000
 6VX  N08  C06  C05  115.00  3.000
 6VX  O07  C06  C05  123.43  3.000
 6VX  H2   N08  C09  116.54  3.000
 6VX  H2   N08  C06  118.54  3.000
 6VX  C09  N08  C06  124.73  3.000
 6VX  S17  C09  N10  116.83  3.000
 6VX  N10  C09  N08  121.26  3.000
 6VX  S17  C09  N08  121.91  3.000
 6VX  C11  N10  C09  110.59  3.000
 6VX  C16  C11  C12  119.51  3.000
 6VX  C12  C11  N10  125.48  3.000
 6VX  C16  C11  N10  115.01  3.000
 6VX  H3   C12  C13  121.16  3.000
 6VX  H3   C12  C11  120.00  3.000
 6VX  C13  C12  C11  118.83  3.000
 6VX  H4   C13  C14  119.43  3.000
 6VX  H4   C13  C12  119.50  3.000
 6VX  C14  C13  C12  121.07  3.000
 6VX  H5   C14  C15  119.51  3.000
 6VX  H5   C14  C13  119.67  3.000
 6VX  C15  C14  C13  120.82  3.000
 6VX  H6   C15  C16  121.22  3.000
 6VX  H6   C15  C14  120.82  3.000
 6VX  C16  C15  C14  117.96  3.000
 6VX  S17  C16  C15  128.53  3.000
 6VX  C15  C16  C11  121.80  3.000
 6VX  S17  C16  C11  109.67  3.000
 6VX  C16  S17  C09   87.91  3.000
 6VX  C23  C18  C19  118.91  3.000
 6VX  C19  C18  C05  121.99  3.000
 6VX  C23  C18  C05  119.08  3.000
 6VX  H7   C19  C20  119.30  3.000
 6VX  H7   C19  C18  120.41  3.000
 6VX  C20  C19  C18  120.28  3.000
 6VX  H8   C20  C21  119.94  3.000
 6VX  H8   C20  C19  119.61  3.000
 6VX  C21  C20  C19  120.45  3.000
 6VX  H9   C21  C22  120.20  3.000
 6VX  H9   C21  C20  120.22  3.000
 6VX  C22  C21  C20  119.58  3.000
 6VX  H10  C22  C23  119.81  3.000
 6VX  H10  C22  C21  120.26  3.000
 6VX  C23  C22  C21  119.93  3.000
 6VX  H11  C23  C22  119.57  3.000
 6VX  H11  C23  C18  119.57  3.000
 6VX  C22  C23  C18  120.85  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
 6VX  CONST_01  C15  C16  S17  C09  180.00  0.0  0
 6VX  CONST_02  C11  C16  S17  C09    0.00  0.0  0
 6VX  CONST_03  C16  C11  N10  C09    0.00  0.0  0
 6VX  CONST_04  C12  C11  N10  C09  180.00  0.0  0
 6VX  CONST_05  C16  S17  C09  N10    0.00  0.0  0
 6VX  CONST_06  S17  C16  C11  N10    0.00  0.0  0
 6VX  CONST_07  C15  C16  C11  N10  180.00  0.0  0
 6VX  CONST_08  C13  C12  C11  N10  180.00  0.0  0
 6VX  CONST_09  C14  C15  C16  C11    0.00  0.0  0
 6VX  CONST_10  S17  C09  N10  C11    0.00  0.0  0
 6VX  CONST_11  C14  C13  C12  C11    0.00  0.0  0
 6VX  CONST_12  S17  C16  C11  C12  180.00  0.0  0
 6VX  CONST_13  C15  C16  C11  C12    0.00  0.0  0
 6VX  CONST_14  C15  C14  C13  C12    0.00  0.0  0
 6VX  CONST_15  C16  C15  C14  C13    0.00  0.0  0
 6VX  CONST_16  C16  C11  C12  C13    0.00  0.0  0
 6VX  CONST_17  S17  C16  C15  C14  180.00  0.0  0
 6VX  CONST_18  C21  C22  C23  C18    0.00  0.0  0
 6VX  CONST_19  C21  C20  C19  C18    0.00  0.0  0
 6VX  CONST_20  C22  C23  C18  C19    0.00  0.0  0
 6VX  CONST_21  C22  C21  C20  C19    0.00  0.0  0
 6VX  CONST_22  C23  C18  C19  C20    0.00  0.0  0
 6VX  CONST_23  C23  C22  C21  C20    0.00  0.0  0
 6VX  CONST_24  C22  C23  C18  C05  180.00  0.0  0
 6VX  CONST_25  C20  C19  C18  C05  180.00  0.0  0
 6VX  CONST_26  C16  S17  C09  N08  180.00  0.0  0
 6VX  CONST_27  C11  N10  C09  N08  180.00  0.0  0
 6VX  CONST_28  H3   C12  C11  N10    0.00  0.0  0
 6VX  CONST_29  H6   C15  C16  C11  180.00  0.0  0
 6VX  CONST_30  H4   C13  C12  C11  180.00  0.0  0
 6VX  CONST_31  H5   C14  C13  C12  180.00  0.0  0
 6VX  CONST_32  H10  C22  C23  C18  180.00  0.0  0
 6VX  CONST_33  H8   C20  C19  C18  180.00  0.0  0
 6VX  CONST_34  H11  C23  C18  C19  180.00  0.0  0
 6VX  CONST_35  H9   C21  C20  C19  180.00  0.0  0
 6VX  CONST_36  H7   C19  C20  C21  180.00  0.0  0
 6VX  CONST_37  S17  C09  N08  C06    0.00  0.0  0
 6VX  CONST_38  N10  C09  N08  C06  180.00  0.0  0
 6VX  CONST_39  H2   N08  C09  N10    0.00  0.0  0
 6VX  CONST_40  C09  N08  C06  C05  180.00  0.0  0
 6VX  CONST_41  C09  N08  C06  O07    0.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6VX  chir_01  C05  S02  C06  C18  positiv

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
 6VX  plan-1  C05  0.020
 6VX  plan-1  C18  0.020
 6VX  plan-1  C19  0.020
 6VX  plan-1  C20  0.020
 6VX  plan-1  C21  0.020
 6VX  plan-1  C22  0.020
 6VX  plan-1  C23  0.020
 6VX  plan-1  H7   0.020
 6VX  plan-1  H8   0.020
 6VX  plan-1  H9   0.020
 6VX  plan-1  H10  0.020
 6VX  plan-1  H11  0.020
 6VX  plan-2  N08  0.020
 6VX  plan-2  C09  0.020
 6VX  plan-2  N10  0.020
 6VX  plan-2  C11  0.020
 6VX  plan-2  C12  0.020
 6VX  plan-2  C13  0.020
 6VX  plan-2  C14  0.020
 6VX  plan-2  C15  0.020
 6VX  plan-2  C16  0.020
 6VX  plan-2  S17  0.020
 6VX  plan-2  H3   0.020
 6VX  plan-2  H4   0.020
 6VX  plan-2  H5   0.020
 6VX  plan-2  H6   0.020
 6VX  plan-3  C05  0.020
 6VX  plan-3  C06  0.020
 6VX  plan-3  O07  0.020
 6VX  plan-3  N08  0.020
 6VX  plan-3  C09  0.020
 6VX  plan-3  H2   0.020

