# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:35:23 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: [2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc([NH+]=O)c2SC(=NC(=O)c2c1)N3CCN(CC3)[S](=O)(=O)C4CCCCC4
#
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
 EQ8  EQ8  '[2-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxidanylidene-6-(trifluoromethyl)-1,3-benzothiazin-8-yl]-oxidanylidene-azanium'  ligand  54  32  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EQ8
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
 EQ8  C04   C  CR6   0   0.425   4.1085  -1.4817   0.5832
 EQ8  C05   C  CR66  0  -0.146   3.0668  -0.5367   0.3778
 EQ8  C07   C  CR6   0   0.442   0.6070   0.5742   0.4156
 EQ8  C09   C  CR6   0   0.482   2.4360   1.7703  -0.4713
 EQ8  C11   C  CR66  0   0.012   3.4274   0.6931  -0.1697
 EQ8  C12   C  CR16  0  -0.245   4.7570   0.9463  -0.4711
 EQ8  C13   C  CR6   0  -0.150   5.7709   0.0114  -0.2508
 EQ8  C14   C  CR16  0  -0.337   5.4506  -1.2073   0.2751
 EQ8  C15   C  CT    0   1.087   7.1859   0.3759  -0.5964
 EQ8  C20   C  CH2   0  -0.332  -1.3879  -0.5455   1.3892
 EQ8  C21   C  CH2   0  -0.288  -2.6222  -0.9294   0.5871
 EQ8  C23   C  CH2   0  -0.302  -2.7602   1.3401  -0.2873
 EQ8  C24   C  CH2   0  -0.311  -1.5243   1.7270   0.5079
 EQ8  C28   C  CH1   0  -0.443  -5.9945   0.0729  -0.6500
 EQ8  C29   C  CH2   0  -0.428  -7.4780   0.2330  -0.3178
 EQ8  C30   C  CH2   0  -0.437  -8.3240  -0.0002  -1.5671
 EQ8  C31   C  CH2   0  -0.434  -8.0318  -1.3578  -2.1948
 EQ8  C32   C  CH2   0  -0.433  -6.5482  -1.5076  -2.5078
 EQ8  C33   C  CH2   0  -0.432  -5.6877  -1.2881  -1.2652
 EQ8  F16   F  F     0  -0.290   8.0148  -0.6524  -0.4400
 EQ8  F17   F  F     0  -0.300   7.2747   0.7865  -1.8628
 EQ8  F18   F  F     0  -0.301   7.6209   1.3732   0.1760
 EQ8  N02   N  NC1   1  -0.102   3.8686  -2.7171   1.0928
 EQ8  N08   N  N     0  -0.479   1.1404   1.6182  -0.1225
 EQ8  N19   N  NT    0  -0.470  -0.6821   0.5520   0.7348
 EQ8  N22   N  N     0  -0.595  -3.4435   0.2432   0.3711
 EQ8  O03   O  O     0  -0.199   2.7970  -3.1448   1.4050
 EQ8  O10   O  O     0  -0.422   2.8200   2.7832  -1.0227
 EQ8  O26   O  OS    0  -0.662  -5.2574   1.7201   1.2727
 EQ8  O27   O  OS    0  -0.665  -5.2585  -0.7410   1.7688
 EQ8  S06   S  S2    0   0.251   1.4556  -0.9511   0.8059
 EQ8  S25   S  S     0   1.395  -5.0133   0.3514   0.8346
 EQ8  H121  H  HCR6  0   0.324   4.9954   1.9142  -0.8939
 EQ8  H141  H  HCR6  0   0.344   6.1965  -1.9698   0.4622
 EQ8  H201  H  HCH2  0   0.291  -1.6747  -0.2195   2.3914
 EQ8  H202  H  HCH2  0   0.305  -0.7640  -1.4291   1.5001
 EQ8  H211  H  HCH2  0   0.260  -2.3208  -1.3585  -0.3736
 EQ8  H212  H  HCH2  0   0.296  -3.1722  -1.6899   1.1346
 EQ8  H232  H  HCH2  0   0.290  -3.4087   2.2100  -0.3660
 EQ8  H231  H  HCH2  0   0.266  -2.4773   1.0429  -1.3013
 EQ8  H242  H  HCH2  0   0.303  -0.9554   2.4799  -0.0264
 EQ8  H241  H  HCH2  0   0.278  -1.8148   2.1319   1.4806
 EQ8  H281  H  HCH1  0   0.296  -5.6858   0.8671  -1.3398
 EQ8  H292  H  HCH2  0   0.238  -7.7601  -0.4914   0.4516
 EQ8  H291  H  HCH2  0   0.257  -7.6731   1.2283   0.0837
 EQ8  H302  H  HCH2  0   0.242  -9.3803   0.0804  -1.3027
 EQ8  H301  H  HCH2  0   0.222  -8.1239   0.7924  -2.2950
 EQ8  H311  H  HCH2  0   0.216  -8.3397  -2.1494  -1.5036
 EQ8  H312  H  HCH2  0   0.236  -8.6239  -1.4889  -3.1029
 EQ8  H321  H  HCH2  0   0.242  -6.3404  -2.4988  -2.9153
 EQ8  H322  H  HCH2  0   0.222  -6.2606  -0.7857  -3.2791
 EQ8  H332  H  HCH2  0   0.256  -4.6319  -1.3582  -1.5336
 EQ8  H331  H  HCH2  0   0.239  -5.8905  -2.0760  -0.5349
 EQ8  H1    H  HNC1  0   0.488   4.6859  -3.3392   1.2185

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
 EQ8  C30  C31   single    1.524  0.020  1.524
 EQ8  C30  C29   single    1.527  0.020  1.527
 EQ8  C31  C32   single    1.524  0.020  1.524
 EQ8  C32  C33   single    1.527  0.020  1.527
 EQ8  C29  C28   single    1.529  0.020  1.529
 EQ8  C33  C28   single    1.525  0.020  1.525
 EQ8  C28  S25   single    1.801  0.020  1.801
 EQ8  C23  C24   single    1.520  0.020  1.520
 EQ8  C23  N22   single    1.450  0.020  1.450
 EQ8  O27  S25   double    1.458  0.020  1.458
 EQ8  O03  N02   double    1.195  0.020  1.195
 EQ8  C24  N19   single    1.463  0.020  1.463
 EQ8  S25  N22   single    1.640  0.020  1.640
 EQ8  S25  O26   double    1.458  0.020  1.458
 EQ8  N22  C21   single    1.448  0.020  1.448
 EQ8  N02  C04   single    1.358  0.020  1.358
 EQ8  C21  C20   single    1.521  0.020  1.521
 EQ8  S06  C07   single    1.789  0.020  1.789
 EQ8  S06  C05   single    1.718  0.020  1.718
 EQ8  N19  C20   single    1.460  0.020  1.460
 EQ8  N19  C07   single    1.328  0.020  1.328
 EQ8  C04  C05   aromatic  1.421  0.020  1.421
 EQ8  C04  C14   aromatic  1.404  0.020  1.404
 EQ8  C07  N08   double    1.290  0.020  1.290
 EQ8  C05  C11   aromatic  1.394  0.020  1.394
 EQ8  C14  C13   aromatic  1.365  0.020  1.365
 EQ8  N08  C09   single    1.350  0.020  1.350
 EQ8  C11  C09   single    1.495  0.020  1.495
 EQ8  C11  C12   aromatic  1.387  0.020  1.387
 EQ8  C13  C12   aromatic  1.397  0.020  1.397
 EQ8  C13  C15   single    1.501  0.020  1.501
 EQ8  C09  O10   double    1.215  0.020  1.215
 EQ8  F16  C15   single    1.330  0.020  1.330
 EQ8  C15  F18   single    1.334  0.020  1.334
 EQ8  C15  F17   single    1.334  0.020  1.334
 EQ8  C12  H121  single    0.930  0.020  1.080
 EQ8  C14  H141  single    0.930  0.020  1.080
 EQ8  C20  H201  single    0.970  0.020  1.090
 EQ8  C20  H202  single    0.970  0.020  1.090
 EQ8  C21  H211  single    0.970  0.020  1.090
 EQ8  C21  H212  single    0.970  0.020  1.090
 EQ8  C23  H232  single    0.970  0.020  1.090
 EQ8  C23  H231  single    0.970  0.020  1.090
 EQ8  C24  H242  single    0.970  0.020  1.090
 EQ8  C24  H241  single    0.970  0.020  1.090
 EQ8  C28  H281  single    0.970  0.020  1.090
 EQ8  C29  H292  single    0.970  0.020  1.090
 EQ8  C29  H291  single    0.970  0.020  1.090
 EQ8  C30  H302  single    0.970  0.020  1.090
 EQ8  C30  H301  single    0.970  0.020  1.090
 EQ8  C31  H311  single    0.970  0.020  1.090
 EQ8  C31  H312  single    0.970  0.020  1.090
 EQ8  C32  H321  single    0.970  0.020  1.090
 EQ8  C32  H322  single    0.970  0.020  1.090
 EQ8  C33  H332  single    0.970  0.020  1.090
 EQ8  C33  H331  single    0.970  0.020  1.090
 EQ8  N02  H1    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
 EQ8  N02   C04  C14   115.41  3.000
 EQ8  C14   C04  C05   122.60  3.000
 EQ8  N02   C04  C05   121.98  3.000
 EQ8  S06   C05  C11   123.61  3.000
 EQ8  C11   C05  C04   116.99  3.000
 EQ8  S06   C05  C04   119.40  3.000
 EQ8  S06   C07  N19   113.19  3.000
 EQ8  N19   C07  N08   121.00  3.000
 EQ8  S06   C07  N08   125.81  3.000
 EQ8  O10   C09  N08   120.94  3.000
 EQ8  O10   C09  C11   118.85  3.000
 EQ8  N08   C09  C11   120.21  3.000
 EQ8  C12   C11  C09   117.42  3.000
 EQ8  C12   C11  C05   119.65  3.000
 EQ8  C09   C11  C05   122.93  3.000
 EQ8  H121  C12  C13   120.01  3.000
 EQ8  H121  C12  C11   117.33  3.000
 EQ8  C13   C12  C11   122.66  3.000
 EQ8  C15   C13  C14   121.76  3.000
 EQ8  C15   C13  C12   119.04  3.000
 EQ8  C14   C13  C12   119.20  3.000
 EQ8  H141  C14  C13   122.23  3.000
 EQ8  H141  C14  C04   118.87  3.000
 EQ8  C13   C14  C04   118.90  3.000
 EQ8  F18   C15  F17   107.32  3.000
 EQ8  F17   C15  F16   107.94  3.000
 EQ8  F18   C15  F16   107.86  3.000
 EQ8  F17   C15  C13   110.85  3.000
 EQ8  F18   C15  C13   110.82  3.000
 EQ8  F16   C15  C13   111.88  3.000
 EQ8  H202  C20  H201  107.43  3.000
 EQ8  H202  C20  N19   112.28  3.000
 EQ8  H201  C20  N19   108.29  3.000
 EQ8  H202  C20  C21   108.32  3.000
 EQ8  H201  C20  C21   110.25  3.000
 EQ8  N19   C20  C21   110.22  3.000
 EQ8  H212  C21  H211  107.89  3.000
 EQ8  H212  C21  N22   110.79  3.000
 EQ8  H211  C21  N22   110.04  3.000
 EQ8  H212  C21  C20   108.76  3.000
 EQ8  H211  C21  C20   109.78  3.000
 EQ8  N22   C21  C20   109.54  3.000
 EQ8  H231  C23  H232  107.72  3.000
 EQ8  H231  C23  N22   109.71  3.000
 EQ8  H232  C23  N22   110.90  3.000
 EQ8  H231  C23  C24   110.11  3.000
 EQ8  H232  C23  C24   108.61  3.000
 EQ8  N22   C23  C24   109.76  3.000
 EQ8  H241  C24  H242  108.71  3.000
 EQ8  H241  C24  N19   108.20  3.000
 EQ8  H242  C24  N19   109.39  3.000
 EQ8  H241  C24  C23   110.11  3.000
 EQ8  H242  C24  C23   110.22  3.000
 EQ8  N19   C24  C23   110.17  3.000
 EQ8  H281  C28  S25   104.67  3.000
 EQ8  H281  C28  C33   109.64  3.000
 EQ8  S25   C28  C33   111.16  3.000
 EQ8  H281  C28  C29   109.52  3.000
 EQ8  S25   C28  C29   109.47  3.000
 EQ8  C33   C28  C29   112.12  3.000
 EQ8  H291  C29  H292  107.42  3.000
 EQ8  H291  C29  C30   109.97  3.000
 EQ8  H292  C29  C30   109.36  3.000
 EQ8  H291  C29  C28   110.44  3.000
 EQ8  H292  C29  C28   109.49  3.000
 EQ8  C30   C29  C28   110.12  3.000
 EQ8  H301  C30  H302  106.52  3.000
 EQ8  H301  C30  C31   109.64  3.000
 EQ8  H302  C30  C31   110.55  3.000
 EQ8  H301  C30  C29   109.40  3.000
 EQ8  H302  C30  C29   109.07  3.000
 EQ8  C31   C30  C29   111.53  3.000
 EQ8  H312  C31  H311  106.59  3.000
 EQ8  H312  C31  C32   110.20  3.000
 EQ8  H311  C31  C32   109.41  3.000
 EQ8  H312  C31  C30   110.22  3.000
 EQ8  H311  C31  C30   109.28  3.000
 EQ8  C32   C31  C30   111.03  3.000
 EQ8  H322  C32  H321  106.60  3.000
 EQ8  H322  C32  C33   109.29  3.000
 EQ8  H321  C32  C33   109.08  3.000
 EQ8  H322  C32  C31   109.61  3.000
 EQ8  H321  C32  C31   110.57  3.000
 EQ8  C33   C32  C31   111.55  3.000
 EQ8  H331  C33  H332  107.30  3.000
 EQ8  H331  C33  C32   109.59  3.000
 EQ8  H332  C33  C32   109.61  3.000
 EQ8  H331  C33  C28   109.66  3.000
 EQ8  H332  C33  C28   110.56  3.000
 EQ8  C32   C33  C28   110.07  3.000
 EQ8  H1    N02  O03   117.47  3.000
 EQ8  H1    N02  C04   116.94  3.000
 EQ8  O03   N02  C04   125.59  3.000
 EQ8  C09   N08  C07   126.55  3.000
 EQ8  C24   N19  C20   113.26  3.000
 EQ8  C20   N19  C07   126.13  3.000
 EQ8  C24   N19  C07   120.53  3.000
 EQ8  S25   N22  C23   121.95  3.000
 EQ8  S25   N22  C21   123.65  3.000
 EQ8  C23   N22  C21   114.40  3.000
 EQ8  C07   S06  C05   100.65  3.000
 EQ8  O27   S25  O26   118.87  3.000
 EQ8  O26   S25  N22   107.88  3.000
 EQ8  O27   S25  N22   107.01  3.000
 EQ8  O26   S25  C28   107.56  3.000
 EQ8  N22   S25  C28   106.15  3.000
 EQ8  O27   S25  C28   108.70  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
 EQ8  CONST_01  C12   C11  C05  C04     0.00   0.0  0
 EQ8  CONST_02  C12   C13  C14  C04     0.00   0.0  0
 EQ8  CONST_03  C13   C14  C04  C05     0.00   0.0  0
 EQ8  CONST_04  C13   C12  C11  C05     0.00   0.0  0
 EQ8  CONST_05  C14   C04  C05  C11     0.00   0.0  0
 EQ8  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 EQ8  CONST_07  S06   C07  N08  C09     0.00   0.0  0
 EQ8  CONST_08  N19   C07  N08  C09   180.00   0.0  0
 EQ8  CONST_09  S06   C07  N19  C20     0.00   0.0  0
 EQ8  CONST_10  N08   C07  N19  C20   180.00   0.0  0
 EQ8  CONST_11  S06   C07  N19  C24   180.00   0.0  0
 EQ8  CONST_12  N08   C07  N19  C24     0.00   0.0  0
 EQ8  CONST_13  C15   C13  C14  C04   180.00   0.0  0
 EQ8  CONST_14  N02   C04  C05  C11   180.00   0.0  0
 EQ8  CONST_15  C15   C13  C12  C11   180.00   0.0  0
 EQ8  CONST_16  N02   C04  C14  C13   180.00   0.0  0
 EQ8  CONST_17  S06   C05  C04  N02     0.00   0.0  0
 EQ8  CONST_18  H141  C14  C04  C05   180.00   0.0  0
 EQ8  CONST_19  H121  C12  C11  C05   180.00   0.0  0
 EQ8  CONST_20  O03   N02  C04  C05     0.00   0.0  0
 EQ8  CONST_21  O03   N02  C04  C14   180.00   0.0  0
 EQ8  CONST_22  H1    N02  C04  C05   180.00   0.0  0
 EQ8  Var_01    N19   C07  S06  C05  -176.24  30.0  1
 EQ8  Var_02    N08   C09  C11  C05     5.01  30.0  1
 EQ8  Var_03    C11   C05  S06  C07    -2.31  30.0  1
 EQ8  Var_04    C23   C24  N19  C07   127.54  30.0  1
 EQ8  Var_05    C21   C20  N19  C07  -127.48  30.0  1
 EQ8  Var_06    C11   C09  N08  C07    -3.59  30.0  1
 EQ8  Var_07    C23   N22  C21  C20    56.64  30.0  1
 EQ8  Var_08    C24   C23  N22  C21   -56.51  30.0  1
 EQ8  Var_09    C31   C30  C29  C28    55.47  30.0  1
 EQ8  Var_10    C31   C32  C33  C28   -55.67  30.0  1
 EQ8  Var_11    C32   C31  C30  C29   -55.79  30.0  1
 EQ8  Var_12    C33   C32  C31  C30    55.88  30.0  1
 EQ8  Var_13    N22   C23  C24  N19    53.69  30.0  1
 EQ8  Var_14    N22   C21  C20  N19   -54.21  30.0  1
 EQ8  Var_15    C28   S25  N22  C21  -101.00  30.0  1
 EQ8  Var_16    F16   C15  C13  C12  -174.55  30.0  2

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
 EQ8  chir_01  C28  C29  C33  S25  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
 EQ8  plan-1  C04   0.020
 EQ8  plan-1  C05   0.020
 EQ8  plan-1  C09   0.020
 EQ8  plan-1  C11   0.020
 EQ8  plan-1  C12   0.020
 EQ8  plan-1  C13   0.020
 EQ8  plan-1  C14   0.020
 EQ8  plan-1  C15   0.020
 EQ8  plan-1  N02   0.020
 EQ8  plan-1  S06   0.020
 EQ8  plan-1  H121  0.020
 EQ8  plan-1  H141  0.020
 EQ8  plan-2  C04   0.020
 EQ8  plan-2  N02   0.020
 EQ8  plan-2  O03   0.020
 EQ8  plan-2  H1    0.020
 EQ8  plan-3  C09   0.020
 EQ8  plan-3  C11   0.020
 EQ8  plan-3  N08   0.020
 EQ8  plan-3  O10   0.020
 EQ8  plan-4  C07   0.020
 EQ8  plan-4  C09   0.020
 EQ8  plan-4  C20   0.020
 EQ8  plan-4  C24   0.020
 EQ8  plan-4  N08   0.020
 EQ8  plan-4  N19   0.020
 EQ8  plan-4  S06   0.020

