# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:34:23 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  35  23  .  2021-08-05  2022-11-17
;
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    0  -0.706   2.1259   1.5162   1.6149
 6VX  S02  S  S     0   1.476   2.2815   1.7989   0.0534
 6VX  O03  O  OS    0  -0.628   1.2645   2.7470  -0.3478
 6VX  O04  O  OS    0  -0.621   3.6676   2.0631  -0.2635
 6VX  C05  C  CH1   0  -0.761   1.8193   0.1695  -0.6027
 6VX  C06  C  C     0   0.621   0.4494  -0.2334  -0.0674
 6VX  O07  O  O     0  -0.404   0.2938  -0.9580   0.8881
 6VX  N08  N  NH1   0  -0.688  -0.5934   0.2899  -0.7608
 6VX  C09  C  CR5   0   0.298  -1.9163   0.0971  -0.4433
 6VX  N10  N  N     0  -0.438  -2.8480   0.6392  -1.1438
 6VX  C11  C  CR56  0   0.350  -4.0826   0.3120  -0.6369
 6VX  C12  C  CR16  0  -0.310  -5.3076   0.7317  -1.1554
 6VX  C13  C  CR16  0  -0.258  -6.4701   0.3201  -0.5310
 6VX  C14  C  CR16  0  -0.268  -6.4298  -0.5009   0.6008
 6VX  C15  C  CR16  0  -0.281  -5.2225  -0.9281   1.1268
 6VX  C16  C  CR56  0  -0.233  -4.0563  -0.5136   0.4962
 6VX  S17  S  S2    0   0.238  -2.4106  -0.8810   0.9157
 6VX  C18  C  CR6   0   0.186   2.9134  -0.8363  -0.3953
 6VX  C19  C  CR16  0  -0.274   3.2476  -1.3557   0.8543
 6VX  C20  C  CR16  0  -0.239   4.2836  -2.2713   0.9683
 6VX  C21  C  CR16  0  -0.255   4.9972  -2.6739  -0.1530
 6VX  C22  C  CR16  0  -0.240   4.6704  -2.1562  -1.3979
 6VX  C23  C  CR16  0  -0.297   3.6350  -1.2409  -1.5153
 6VX  H1   H  HCH1  0   0.388   1.7314   0.3776  -1.6743
 6VX  H2   H  HNH1  0   0.439  -0.4287   0.8761  -1.5684
 6VX  H3   H  HCR6  0   0.265  -5.3352   1.3684  -2.0300
 6VX  H4   H  HCR6  0   0.262  -7.4274   0.6361  -0.9234
 6VX  H5   H  HCR6  0   0.264  -7.3539  -0.8061   1.0731
 6VX  H6   H  HCR6  0   0.274  -5.1922  -1.5642   2.0014
 6VX  H7   H  HCR6  0   0.265   2.7106  -1.0602   1.7427
 6VX  H8   H  HCR6  0   0.263   4.5352  -2.6698   1.9422
 6VX  H9   H  HCR6  0   0.264   5.8055  -3.3866  -0.0560
 6VX  H10  H  HCR6  0   0.264   5.2210  -2.4601  -2.2783
 6VX  H11  H  HCR6  0   0.268   3.3847  -0.8407  -2.4903
 6VX  H12  H  H     0   0.517   2.8244   1.9440   2.1401

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  double    1.446  0.020  1.446
 6VX  O03  S02  double    1.447  0.020  1.447
 6VX  O01  S02  single    1.595  0.020  1.595
 6VX  S02  C05  single    1.816  0.020  1.816
 6VX  O07  C06  double    1.209  0.020  1.209
 6VX  C05  C06  single    1.525  0.020  1.525
 6VX  C05  C18  single    1.501  0.020  1.501
 6VX  C06  N08  single    1.357  0.020  1.357
 6VX  C18  C23  aromatic  1.392  0.020  1.392
 6VX  C18  C19  aromatic  1.394  0.020  1.394
 6VX  C23  C22  aromatic  1.387  0.020  1.387
 6VX  C19  C20  aromatic  1.387  0.020  1.387
 6VX  N08  C09  single    1.374  0.020  1.374
 6VX  C22  C21  aromatic  1.387  0.020  1.387
 6VX  S17  C09  aromatic  1.746  0.020  1.746
 6VX  S17  C16  aromatic  1.738  0.020  1.738
 6VX  C20  C21  aromatic  1.389  0.020  1.389
 6VX  C09  N10  aromatic  1.286  0.020  1.286
 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  1.384  0.020  1.384
 6VX  C11  C12  aromatic  1.395  0.020  1.395
 6VX  C14  C13  aromatic  1.399  0.020  1.399
 6VX  C12  C13  aromatic  1.382  0.020  1.382
 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
 6VX  O01  H12  single    0.850  0.020  0.980

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  H12  O01  S02  112.37  3.000
 6VX  C05  S02  O04  109.19  3.000
 6VX  C05  S02  O03  107.98  3.000
 6VX  O04  S02  O03  119.55  3.000
 6VX  C05  S02  O01   99.78  3.000
 6VX  O03  S02  O01  108.61  3.000
 6VX  O04  S02  O01  109.91  3.000
 6VX  H1   C05  C18  108.73  3.000
 6VX  H1   C05  C06  108.76  3.000
 6VX  C18  C05  C06  115.42  3.000
 6VX  H1   C05  S02  101.74  3.000
 6VX  C18  C05  S02  111.46  3.000
 6VX  C06  C05  S02  109.80  3.000
 6VX  N08  C06  O07  122.40  3.000
 6VX  N08  C06  C05  114.14  3.000
 6VX  O07  C06  C05  123.46  3.000
 6VX  H2   N08  C09  115.00  3.000
 6VX  H2   N08  C06  120.42  3.000
 6VX  C09  N08  C06  124.58  3.000
 6VX  S17  C09  N10  117.08  3.000
 6VX  N10  C09  N08  120.84  3.000
 6VX  S17  C09  N08  122.08  3.000
 6VX  C11  N10  C09  110.47  3.000
 6VX  C16  C11  C12  119.60  3.000
 6VX  C12  C11  N10  125.47  3.000
 6VX  C16  C11  N10  114.92  3.000
 6VX  H3   C12  C13  121.25  3.000
 6VX  H3   C12  C11  119.99  3.000
 6VX  C13  C12  C11  118.76  3.000
 6VX  H4   C13  C14  119.37  3.000
 6VX  H4   C13  C12  119.57  3.000
 6VX  C14  C13  C12  121.07  3.000
 6VX  H5   C14  C15  119.47  3.000
 6VX  H5   C14  C13  119.62  3.000
 6VX  C15  C14  C13  120.91  3.000
 6VX  H6   C15  C16  121.26  3.000
 6VX  H6   C15  C14  120.86  3.000
 6VX  C16  C15  C14  117.88  3.000
 6VX  S17  C16  C15  128.50  3.000
 6VX  C15  C16  C11  121.79  3.000
 6VX  S17  C16  C11  109.71  3.000
 6VX  C16  S17  C09   87.81  3.000
 6VX  C23  C18  C19  119.25  3.000
 6VX  C19  C18  C05  123.27  3.000
 6VX  C23  C18  C05  117.48  3.000
 6VX  H7   C19  C20  118.99  3.000
 6VX  H7   C19  C18  121.10  3.000
 6VX  C20  C19  C18  119.91  3.000
 6VX  H8   C20  C21  120.04  3.000
 6VX  H8   C20  C19  119.38  3.000
 6VX  C21  C20  C19  120.58  3.000
 6VX  H9   C21  C22  120.14  3.000
 6VX  H9   C21  C20  120.16  3.000
 6VX  C22  C21  C20  119.69  3.000
 6VX  H10  C22  C23  119.76  3.000
 6VX  H10  C22  C21  120.37  3.000
 6VX  C23  C22  C21  119.87  3.000
 6VX  H11  C23  C22  119.51  3.000
 6VX  H11  C23  C18  119.79  3.000
 6VX  C22  C23  C18  120.70  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

