# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:31:23 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1c2ccccc2[S](=O)(=O)c3cc(ccc13)c4[nH]nnn4
#
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
 91X  91X  3-(1H-tetrazol-5-yl)-10lambda~6~-thioxanthene-9,10,10-trione  ligand  30  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_91X
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
 91X  C15  C  CR66  0  -0.190  -0.0440  -0.0842  -0.2241
 91X  O17  O  OS    0  -0.632   1.3190  -1.3712  -2.0324
 91X  C19  C  CR66  0  -0.210   2.6433  -0.5782   0.0732
 91X  C21  C  CR16  0  -0.235   4.8678  -0.8650   0.8861
 91X  C22  C  CR16  0  -0.222   5.0558   0.5082   0.8321
 91X  C01  C  CR16  0  -0.264   4.0336   1.3396   0.4002
 91X  C02  C  CR66  0   0.080   2.8080   0.8062   0.0142
 91X  C03  C  CR6   0   0.345   1.7143   1.7361  -0.3732
 91X  C05  C  CR66  0   0.077   0.3047   1.2652  -0.2620
 91X  C06  C  CR16  0  -0.252  -0.7094   2.2057  -0.1282
 91X  C07  C  CR16  0  -0.250  -2.0233   1.8059   0.0417
 91X  C08  C  CR6   0   0.068  -2.3506   0.4541   0.0833
 91X  C09  C  CR5   0   0.520  -3.7216   0.0021   0.2724
 91X  C14  C  CR16  0  -0.267  -1.3469  -0.5026  -0.0556
 91X  C20  C  CR16  0  -0.242   3.6553  -1.4196   0.4988
 91X  N10  N  NR15  0  -0.504  -4.8188   0.7614   0.3236
 91X  N11  N  N     0  -0.061  -5.8695  -0.0145   0.5059
 91X  N12  N  N     0  -0.131  -5.4305  -1.2107   0.5646
 91X  N13  N  N     0  -0.333  -4.1102  -1.2433   0.4244
 91X  O04  O  O     0  -0.351   1.9533   2.8783  -0.6908
 91X  O18  O  OS    0  -0.635   0.8714  -2.5320   0.1456
 91X  S16  S  S     0   1.197   1.1786  -1.3108  -0.5838
 91X  H1   H  HCR6  0   0.289   5.6647  -1.5104   1.2292
 91X  H2   H  HCR6  0   0.286   6.0007   0.9363   1.1365
 91X  H3   H  HCR6  0   0.286   4.1816   2.4106   0.3797
 91X  H4   H  HCR6  0   0.295  -0.4733   3.2605  -0.1406
 91X  H5   H  HCR6  0   0.280  -2.7827   2.5683   0.1509
 91X  H6   H  HCR6  0   0.301  -1.5936  -1.5558  -0.0293
 91X  H7   H  HCR6  0   0.298   3.5111  -2.4910   0.5344
 91X  H8   H  HNR5  0   0.457  -4.9344   1.7626   0.2430

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
 91X  O18  S16  double    1.455  0.020  1.455
 91X  C21  C20  aromatic  1.388  0.020  1.388
 91X  C21  C22  aromatic  1.387  0.020  1.387
 91X  C20  C19  aromatic  1.383  0.020  1.383
 91X  C22  C01  aromatic  1.387  0.020  1.387
 91X  C19  S16  single    1.765  0.020  1.765
 91X  C19  C02  aromatic  1.395  0.020  1.395
 91X  S16  C15  single    1.769  0.020  1.769
 91X  S16  O17  double    1.457  0.020  1.457
 91X  C01  C02  aromatic  1.391  0.020  1.391
 91X  C02  C03  single    1.487  0.020  1.487
 91X  C15  C14  aromatic  1.379  0.020  1.379
 91X  C15  C05  aromatic  1.394  0.020  1.394
 91X  C14  C08  aromatic  1.394  0.020  1.394
 91X  C03  C05  single    1.490  0.020  1.490
 91X  C03  O04  double    1.209  0.020  1.209
 91X  C05  C06  aromatic  1.390  0.020  1.390
 91X  N10  N11  aromatic  1.319  0.020  1.319
 91X  N10  C09  aromatic  1.335  0.020  1.335
 91X  N11  N12  aromatic  1.276  0.020  1.276
 91X  C08  C09  single    1.456  0.020  1.456
 91X  C08  C07  aromatic  1.391  0.020  1.391
 91X  C09  N13  aromatic  1.313  0.020  1.313
 91X  N12  N13  aromatic  1.328  0.020  1.328
 91X  C06  C07  aromatic  1.384  0.020  1.384
 91X  C21  H1   single    0.930  0.020  1.080
 91X  C22  H2   single    0.930  0.020  1.080
 91X  C01  H3   single    0.930  0.020  1.080
 91X  C06  H4   single    0.930  0.020  1.080
 91X  C07  H5   single    0.930  0.020  1.080
 91X  C14  H6   single    0.930  0.020  1.080
 91X  C20  H7   single    0.930  0.020  1.080
 91X  N10  H8   single    0.860  0.020  1.020

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
 91X  S16  C15  C14  117.88  3.000
 91X  C14  C15  C05  122.23  3.000
 91X  S16  C15  C05  119.52  3.000
 91X  S16  C19  C20  117.99  3.000
 91X  S16  C19  C02  119.61  3.000
 91X  C20  C19  C02  122.01  3.000
 91X  H1   C21  C20  119.58  3.000
 91X  H1   C21  C22  120.23  3.000
 91X  C20  C21  C22  120.19  3.000
 91X  H2   C22  C01  119.64  3.000
 91X  H2   C22  C21  119.97  3.000
 91X  C01  C22  C21  120.39  3.000
 91X  H3   C01  C02  119.68  3.000
 91X  H3   C01  C22  119.92  3.000
 91X  C02  C01  C22  120.39  3.000
 91X  C03  C02  C01  118.72  3.000
 91X  C03  C02  C19  123.00  3.000
 91X  C01  C02  C19  118.21  3.000
 91X  O04  C03  C05  120.32  3.000
 91X  O04  C03  C02  120.91  3.000
 91X  C05  C03  C02  118.60  3.000
 91X  C06  C05  C03  118.92  3.000
 91X  C06  C05  C15  118.03  3.000
 91X  C03  C05  C15  122.98  3.000
 91X  H4   C06  C07  119.39  3.000
 91X  H4   C06  C05  120.00  3.000
 91X  C07  C06  C05  120.61  3.000
 91X  H5   C07  C08  121.10  3.000
 91X  H5   C07  C06  118.38  3.000
 91X  C08  C07  C06  120.51  3.000
 91X  C14  C08  C09  118.56  3.000
 91X  C09  C08  C07  121.80  3.000
 91X  C14  C08  C07  119.64  3.000
 91X  N13  C09  N10  106.96  3.000
 91X  N13  C09  C08  126.01  3.000
 91X  N10  C09  C08  127.03  3.000
 91X  H6   C14  C08  120.10  3.000
 91X  H6   C14  C15  120.92  3.000
 91X  C08  C14  C15  118.98  3.000
 91X  H7   C20  C21  120.19  3.000
 91X  H7   C20  C19  121.01  3.000
 91X  C21  C20  C19  118.80  3.000
 91X  H8   N10  N11  120.17  3.000
 91X  H8   N10  C09  130.84  3.000
 91X  N11  N10  C09  108.99  3.000
 91X  N12  N11  N10  106.49  3.000
 91X  N13  N12  N11  111.12  3.000
 91X  N12  N13  C09  106.44  3.000
 91X  O18  S16  C19  109.69  3.000
 91X  C19  S16  O17  107.91  3.000
 91X  O18  S16  O17  118.95  3.000
 91X  O17  S16  C15  107.32  3.000
 91X  C19  S16  C15  102.13  3.000
 91X  O18  S16  C15  109.52  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
 91X  CONST_01  C09  C08  C14  C15   180.00   0.0  0
 91X  CONST_02  C07  C08  C14  C15     0.00   0.0  0
 91X  CONST_03  C07  C06  C05  C15     0.00   0.0  0
 91X  CONST_04  C22  C21  C20  C19     0.00   0.0  0
 91X  CONST_05  C22  C01  C02  C19     0.00   0.0  0
 91X  CONST_06  C02  C19  C20  C21     0.00   0.0  0
 91X  CONST_07  C02  C01  C22  C21     0.00   0.0  0
 91X  CONST_08  C20  C21  C22  C01     0.00   0.0  0
 91X  CONST_09  C20  C19  C02  C01     0.00   0.0  0
 91X  CONST_10  C08  C14  C15  C05     0.00   0.0  0
 91X  CONST_11  C08  C07  C06  C05     0.00   0.0  0
 91X  CONST_12  C14  C15  C05  C06     0.00   0.0  0
 91X  CONST_13  C14  C08  C07  C06     0.00   0.0  0
 91X  CONST_14  C09  C08  C07  C06   180.00   0.0  0
 91X  CONST_15  N10  C09  C08  C07     0.00   0.0  0
 91X  CONST_16  N13  C09  C08  C07   180.00   0.0  0
 91X  CONST_17  N11  N10  C09  C08   180.00   0.0  0
 91X  CONST_18  N12  N13  C09  C08   180.00   0.0  0
 91X  CONST_19  N12  N11  N10  C09     0.00   0.0  0
 91X  CONST_20  N11  N12  N13  C09     0.00   0.0  0
 91X  CONST_21  N10  C09  C08  C14   180.00   0.0  0
 91X  CONST_22  N13  C09  C08  C14     0.00   0.0  0
 91X  CONST_23  N13  N12  N11  N10     0.00   0.0  0
 91X  CONST_24  N12  N13  C09  N10     0.00   0.0  0
 91X  CONST_25  N13  C09  N10  N11     0.00   0.0  0
 91X  CONST_26  H4   C06  C05  C15   180.00   0.0  0
 91X  CONST_27  H1   C21  C20  C19   180.00   0.0  0
 91X  CONST_28  H3   C01  C02  C19   180.00   0.0  0
 91X  CONST_29  H7   C20  C21  C22   180.00   0.0  0
 91X  CONST_30  H2   C22  C01  C02   180.00   0.0  0
 91X  CONST_31  H6   C14  C15  C05   180.00   0.0  0
 91X  CONST_32  H5   C07  C06  C05   180.00   0.0  0
 91X  CONST_33  H8   N10  C09  C08     0.00   0.0  0
 91X  Var_01    C20  C19  S16  C15   152.58  30.0  1
 91X  Var_02    C02  C03  C05  C15   -20.70  30.0  1
 91X  Var_03    C14  C15  S16  C19  -152.51  30.0  1
 91X  Var_04    C05  C03  C02  C19    20.67  30.0  1

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
 91X  plan-1  C08  0.020
 91X  plan-1  C09  0.020
 91X  plan-1  N10  0.020
 91X  plan-1  N11  0.020
 91X  plan-1  N12  0.020
 91X  plan-1  N13  0.020
 91X  plan-1  H8   0.020
 91X  plan-2  C15  0.020
 91X  plan-2  C03  0.020
 91X  plan-2  C05  0.020
 91X  plan-2  C06  0.020
 91X  plan-2  C07  0.020
 91X  plan-2  C08  0.020
 91X  plan-2  C09  0.020
 91X  plan-2  C14  0.020
 91X  plan-2  S16  0.020
 91X  plan-2  H4   0.020
 91X  plan-2  H5   0.020
 91X  plan-2  H6   0.020
 91X  plan-3  C19  0.020
 91X  plan-3  C21  0.020
 91X  plan-3  C22  0.020
 91X  plan-3  C01  0.020
 91X  plan-3  C02  0.020
 91X  plan-3  C03  0.020
 91X  plan-3  C20  0.020
 91X  plan-3  S16  0.020
 91X  plan-3  H1   0.020
 91X  plan-3  H2   0.020
 91X  plan-3  H3   0.020
 91X  plan-3  H7   0.020
 91X  plan-4  C02  0.020
 91X  plan-4  C03  0.020
 91X  plan-4  C05  0.020
 91X  plan-4  O04  0.020

