# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:45:26 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONc1cc(cc2C(=O)N=C(Sc12)N3CCN(CC3)CC4CCCCC4)C(F)(F)F
#
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
 26J  26J  2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one  ligand  55  30  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_26J
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
 26J  NBE  N  NH1   0  -0.435  -2.7396  -2.8388  -0.2705
 26J  OAE  O  OH1   0  -0.548  -3.7183  -3.8135  -0.3296
 26J  CAX  C  CR6   0   0.339  -3.2416  -1.5463  -0.1301
 26J  CBB  C  CR66  0  -0.219  -2.3298  -0.4728  -0.1669
 26J  SAV  S  S2    0   0.120  -0.6478  -0.9090  -0.3562
 26J  CAY  C  CR6   0   0.411   0.1015   0.6855  -0.4862
 26J  NAR  N  N     0  -0.489  -0.5138   1.8157  -0.3383
 26J  CAZ  C  CR6   0   0.442  -1.8307   1.9945  -0.0776
 26J  OAD  O  O     0  -0.449  -2.2674   3.1218   0.0951
 26J  CBA  C  CR66  0   0.020  -2.7625   0.8352  -0.0167
 26J  CAK  C  CR16  0  -0.357  -4.1161   1.0882   0.2078
 26J  CAW  C  CR6   0  -0.162  -5.0048   0.0383   0.2817
 26J  CBG  C  CT    0   1.055  -6.4643   0.2779   0.5123
 26J  FAG  F  F     0  -0.313  -7.1879  -0.0147  -0.5782
 26J  FAH  F  F     0  -0.312  -6.9422  -0.4881   1.5024
 26J  FAF  F  F     0  -0.300  -6.7333   1.5456   0.8312
 26J  CAJ  C  CR16  0  -0.336  -4.5778  -1.2762   0.1048
 26J  NBF  N  NT    0  -0.459   1.4078   0.6612  -0.7414
 26J  CAM  C  CH2   0  -0.343   2.2301  -0.5291  -0.8962
 26J  CAO  C  CH2   0  -0.275   3.3000  -0.5625   0.1802
 26J  NBH  N  NT    0  -0.421   4.1031   0.6397   0.1330
 26J  CAN  C  CH2   0  -0.280   3.2727   1.8095   0.3215
 26J  CAL  C  CH2   0  -0.324   2.2072   1.8814  -0.7582
 26J  C30  C  CH2   0  -0.244   5.2412   0.5952   1.0315
 26J  C31  C  CH1   0  -0.258   6.3785  -0.2901   0.5271
 26J  C32  C  CH2   0  -0.412   7.5220  -0.3031   1.5414
 26J  C33  C  CH2   0  -0.431   8.7034  -1.1378   1.0571
 26J  C34  C  CH2   0  -0.429   9.1947  -0.6629  -0.3062
 26J  C35  C  CH2   0  -0.431   8.0617  -0.6635  -1.3268
 26J  C36  C  CH2   0  -0.406   6.8765   0.1657  -0.8428
 26J  H1   H  HNH1  0   0.396  -2.1464  -2.9527  -1.0863
 26J  H2   H  HOH1  0   0.479  -3.6119  -4.3195   0.4843
 26J  H3   H  HCR6  0   0.274  -4.4352   2.1121   0.3331
 26J  H4   H  HCR6  0   0.293  -5.2815  -2.0953   0.1469
 26J  H5   H  HCH2  0   0.288   1.6391  -1.4415  -0.8577
 26J  H6   H  HCH2  0   0.273   2.6967  -0.4916  -1.8836
 26J  H7   H  HCH2  0   0.206   2.8196  -0.7007   1.1648
 26J  H8   H  HCH2  0   0.258   3.9279  -1.4370   0.0055
 26J  H10  H  HCH2  0   0.203   2.7850   1.8265   1.3114
 26J  H11  H  HCH2  0   0.251   3.8913   2.7065   0.2518
 26J  H12  H  HCH2  0   0.258   2.6790   1.9606  -1.7409
 26J  H13  H  HCH2  0   0.286   1.5630   2.7420  -0.6142
 26J  H14  H  HCH2  0   0.222   5.6270   1.6154   1.1312
 26J  H15  H  HCH2  0   0.202   4.9443   0.2780   2.0465
 26J  H16  H  HCH1  0   0.213   6.0180  -1.3235   0.4315
 26J  H17  H  HCH2  0   0.204   7.8567   0.7263   1.7191
 26J  H18  H  HCH2  0   0.223   7.1640  -0.6806   2.5038
 26J  H19  H  HCH2  0   0.225   9.5142  -1.0995   1.7887
 26J  H20  H  HCH2  0   0.207   8.3983  -2.1877   0.9864
 26J  H21  H  HCH2  0   0.206   9.5942   0.3535  -0.2114
 26J  H22  H  HCH2  0   0.224  10.0210  -1.2893  -0.6522
 26J  H23  H  HCH2  0   0.223   8.4152  -0.2830  -2.2886
 26J  H24  H  HCH2  0   0.206   7.7356  -1.6942  -1.5053
 26J  H25  H  HCH2  0   0.230   6.0586   0.1239  -1.5648
 26J  H26  H  HCH2  0   0.198   7.1771   1.2190  -0.7756

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
 26J  OAD  CAZ  double    1.221  0.020  1.221
 26J  CAO  CAM  single    1.518  0.020  1.518
 26J  CAO  NBH  single    1.447  0.020  1.447
 26J  CAZ  NAR  single    1.354  0.020  1.354
 26J  CAZ  CBA  single    1.489  0.020  1.489
 26J  CAM  NBF  single    1.455  0.020  1.455
 26J  NAR  CAY  double    1.295  0.020  1.295
 26J  FAF  CBG  single    1.335  0.020  1.335
 26J  CAK  CBA  aromatic  1.395  0.020  1.395
 26J  CAK  CAW  aromatic  1.377  0.020  1.377
 26J  CBA  CBB  aromatic  1.386  0.020  1.386
 26J  NBH  C30  single    1.451  0.020  1.451
 26J  NBH  CAN  single    1.447  0.020  1.447
 26J  FAH  CBG  single    1.340  0.020  1.340
 26J  C30  C31  single    1.527  0.020  1.527
 26J  CAY  NBF  single    1.331  0.020  1.331
 26J  CAY  SAV  single    1.767  0.020  1.767
 26J  NBF  CAL  single    1.459  0.020  1.459
 26J  CBG  CAW  single    1.497  0.020  1.497
 26J  CBG  FAG  single    1.341  0.020  1.341
 26J  C36  C31  single    1.527  0.020  1.527
 26J  C36  C35  single    1.525  0.020  1.525
 26J  CAW  CAJ  aromatic  1.393  0.020  1.393
 26J  CAN  CAL  single    1.519  0.020  1.519
 26J  C31  C32  single    1.529  0.020  1.529
 26J  CBB  SAV  single    1.748  0.020  1.748
 26J  CBB  CAX  aromatic  1.409  0.020  1.409
 26J  C35  C34  single    1.525  0.020  1.525
 26J  CAJ  CAX  aromatic  1.383  0.020  1.383
 26J  CAX  NBE  single    1.394  0.020  1.394
 26J  C32  C33  single    1.525  0.020  1.525
 26J  C34  C33  single    1.525  0.020  1.525
 26J  NBE  OAE  single    1.382  0.020  1.382
 26J  NBE  H1   single    0.890  0.020  1.040
 26J  OAE  H2   single    0.850  0.020  0.980
 26J  CAK  H3   single    0.930  0.020  1.080
 26J  CAJ  H4   single    0.930  0.020  1.080
 26J  CAM  H5   single    0.970  0.020  1.090
 26J  CAM  H6   single    0.970  0.020  1.090
 26J  CAO  H7   single    0.970  0.020  1.090
 26J  CAO  H8   single    0.970  0.020  1.090
 26J  CAN  H10  single    0.970  0.020  1.090
 26J  CAN  H11  single    0.970  0.020  1.090
 26J  CAL  H12  single    0.970  0.020  1.090
 26J  CAL  H13  single    0.970  0.020  1.090
 26J  C30  H14  single    0.970  0.020  1.090
 26J  C30  H15  single    0.970  0.020  1.090
 26J  C31  H16  single    0.970  0.020  1.090
 26J  C32  H17  single    0.970  0.020  1.090
 26J  C32  H18  single    0.970  0.020  1.090
 26J  C33  H19  single    0.970  0.020  1.090
 26J  C33  H20  single    0.970  0.020  1.090
 26J  C34  H21  single    0.970  0.020  1.090
 26J  C34  H22  single    0.970  0.020  1.090
 26J  C35  H23  single    0.970  0.020  1.090
 26J  C35  H24  single    0.970  0.020  1.090
 26J  C36  H25  single    0.970  0.020  1.090
 26J  C36  H26  single    0.970  0.020  1.090

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
 26J  H1   NBE  CAX  113.30  3.000
 26J  H1   NBE  OAE  107.47  3.000
 26J  CAX  NBE  OAE  113.77  3.000
 26J  H2   OAE  NBE  104.82  3.000
 26J  CAJ  CAX  CBB  118.73  3.000
 26J  CAJ  CAX  NBE  123.11  3.000
 26J  CBB  CAX  NBE  118.09  3.000
 26J  CBA  CBB  SAV  123.21  3.000
 26J  SAV  CBB  CAX  115.82  3.000
 26J  CBA  CBB  CAX  120.95  3.000
 26J  CAY  SAV  CBB  101.01  3.000
 26J  NBF  CAY  NAR  120.26  3.000
 26J  NBF  CAY  SAV  114.45  3.000
 26J  NAR  CAY  SAV  125.29  3.000
 26J  CAZ  NAR  CAY  126.80  3.000
 26J  CBA  CAZ  OAD  119.30  3.000
 26J  CBA  CAZ  NAR  120.91  3.000
 26J  OAD  CAZ  NAR  119.79  3.000
 26J  CAK  CBA  CAZ  118.20  3.000
 26J  CAK  CBA  CBB  119.43  3.000
 26J  CAZ  CBA  CBB  122.36  3.000
 26J  H3   CAK  CAW  121.72  3.000
 26J  H3   CAK  CBA  118.51  3.000
 26J  CAW  CAK  CBA  119.76  3.000
 26J  CAJ  CAW  CBG  117.99  3.000
 26J  CAJ  CAW  CAK  120.96  3.000
 26J  CBG  CAW  CAK  121.02  3.000
 26J  FAF  CBG  FAH  107.13  3.000
 26J  FAH  CBG  FAG  106.48  3.000
 26J  FAF  CBG  FAG  107.03  3.000
 26J  FAG  CBG  CAW  111.46  3.000
 26J  FAH  CBG  CAW  111.72  3.000
 26J  FAF  CBG  CAW  112.66  3.000
 26J  H4   CAJ  CAW  120.70  3.000
 26J  H4   CAJ  CAX  119.18  3.000
 26J  CAW  CAJ  CAX  120.12  3.000
 26J  CAL  NBF  CAM  111.92  3.000
 26J  CAL  NBF  CAY  121.65  3.000
 26J  CAM  NBF  CAY  126.15  3.000
 26J  H6   CAM  H5   107.02  3.000
 26J  H6   CAM  CAO  109.91  3.000
 26J  H5   CAM  CAO  109.84  3.000
 26J  H6   CAM  NBF  108.02  3.000
 26J  H5   CAM  NBF  112.05  3.000
 26J  CAO  CAM  NBF  109.93  3.000
 26J  H8   CAO  H7   107.03  3.000
 26J  H8   CAO  NBH  109.97  3.000
 26J  H7   CAO  NBH  112.01  3.000
 26J  H8   CAO  CAM  108.05  3.000
 26J  H7   CAO  CAM  109.17  3.000
 26J  NBH  CAO  CAM  110.48  3.000
 26J  C30  NBH  CAN  113.23  3.000
 26J  CAN  NBH  CAO  110.42  3.000
 26J  C30  NBH  CAO  112.94  3.000
 26J  H11  CAN  H10  107.16  3.000
 26J  H11  CAN  CAL  108.25  3.000
 26J  H10  CAN  CAL  109.08  3.000
 26J  H11  CAN  NBH  109.31  3.000
 26J  H10  CAN  NBH  112.52  3.000
 26J  CAL  CAN  NBH  110.39  3.000
 26J  H13  CAL  H12  108.56  3.000
 26J  H13  CAL  CAN  111.10  3.000
 26J  H12  CAL  CAN  109.87  3.000
 26J  H13  CAL  NBF  109.68  3.000
 26J  H12  CAL  NBF  107.90  3.000
 26J  CAN  CAL  NBF  109.68  3.000
 26J  H15  C30  H14  106.18  3.000
 26J  H15  C30  C31  109.72  3.000
 26J  H14  C30  C31  107.93  3.000
 26J  H15  C30  NBH  111.54  3.000
 26J  H14  C30  NBH  107.70  3.000
 26J  C31  C30  NBH  113.42  3.000
 26J  H16  C31  C36  108.04  3.000
 26J  H16  C31  C32  107.17  3.000
 26J  C36  C31  C32  110.73  3.000
 26J  H16  C31  C30  109.25  3.000
 26J  C32  C31  C30  110.05  3.000
 26J  C36  C31  C30  111.48  3.000
 26J  H18  C32  H17  106.33  3.000
 26J  H18  C32  C33  110.11  3.000
 26J  H17  C32  C33  109.18  3.000
 26J  H18  C32  C31  109.99  3.000
 26J  H17  C32  C31  109.13  3.000
 26J  C33  C32  C31  111.92  3.000
 26J  H20  C33  H19  106.46  3.000
 26J  H20  C33  C34  109.30  3.000
 26J  H19  C33  C34  110.40  3.000
 26J  H20  C33  C32  109.22  3.000
 26J  H19  C33  C32  110.05  3.000
 26J  C34  C33  C32  111.28  3.000
 26J  H22  C34  H21  106.45  3.000
 26J  H22  C34  C35  110.46  3.000
 26J  H21  C34  C35  109.21  3.000
 26J  H22  C34  C33  110.37  3.000
 26J  H21  C34  C33  109.20  3.000
 26J  C35  C34  C33  111.03  3.000
 26J  H24  C35  H23  106.28  3.000
 26J  H24  C35  C36  109.38  3.000
 26J  H23  C35  C36  109.96  3.000
 26J  H24  C35  C34  109.30  3.000
 26J  H23  C35  C34  110.39  3.000
 26J  C36  C35  C34  111.39  3.000
 26J  H26  C36  H25  106.41  3.000
 26J  H26  C36  C35  109.17  3.000
 26J  H25  C36  C35  110.58  3.000
 26J  H26  C36  C31  108.71  3.000
 26J  H25  C36  C31  109.73  3.000
 26J  C35  C36  C31  112.07  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
 26J  CONST_01  CAK  CBA  CBB  CAX     0.00   0.0  0
 26J  CONST_02  CAK  CAW  CAJ  CAX     0.00   0.0  0
 26J  CONST_03  CAW  CAK  CBA  CBB     0.00   0.0  0
 26J  CONST_04  CAW  CAJ  CAX  CBB     0.00   0.0  0
 26J  CONST_05  CAJ  CAW  CAK  CBA     0.00   0.0  0
 26J  CONST_06  CAJ  CAX  CBB  CBA     0.00   0.0  0
 26J  CONST_07  CAZ  NAR  CAY  SAV     0.00   0.0  0
 26J  CONST_08  CAM  NBF  CAY  SAV     0.00   0.0  0
 26J  CONST_09  CAL  NBF  CAY  SAV   180.00   0.0  0
 26J  CONST_10  CAM  NBF  CAY  NAR   180.00   0.0  0
 26J  CONST_11  CAL  NBF  CAY  NAR     0.00   0.0  0
 26J  CONST_12  NBF  CAY  NAR  CAZ   180.00   0.0  0
 26J  CONST_13  CBA  CBB  CAX  NBE   180.00   0.0  0
 26J  CONST_14  SAV  CBB  CAX  NBE     0.00   0.0  0
 26J  CONST_15  CAW  CAJ  CAX  NBE   180.00   0.0  0
 26J  CONST_16  CBG  CAW  CAJ  CAX   180.00   0.0  0
 26J  CONST_17  CBG  CAW  CAK  CBA   180.00   0.0  0
 26J  CONST_18  H3   CAK  CBA  CBB   180.00   0.0  0
 26J  CONST_19  H4   CAJ  CAX  CBB   180.00   0.0  0
 26J  CONST_20  CBB  CAX  NBE  OAE   180.00   0.0  0
 26J  CONST_21  CAJ  CAX  NBE  OAE     0.00   0.0  0
 26J  Var_01    NAR  CAZ  CBA  CBB     2.66  30.0  1
 26J  Var_02    NAR  CAY  SAV  CBB     5.57  30.0  1
 26J  Var_03    CBA  CAZ  NAR  CAY    -4.03  30.0  1
 26J  Var_04    CAO  CAM  NBF  CAY  -117.87  30.0  1
 26J  Var_05    CAN  CAL  NBF  CAY   118.00  30.0  1
 26J  Var_06    CBA  CBB  SAV  CAY    -6.49  30.0  1
 26J  Var_07    NBH  CAO  CAM  NBF   -56.83  30.0  1
 26J  Var_08    NBH  CAN  CAL  NBF    57.25  30.0  1
 26J  Var_09    CAN  NBH  CAO  CAM    59.01  30.0  1
 26J  Var_10    CAL  CAN  NBH  CAO   -59.30  30.0  1
 26J  Var_11    C34  C35  C36  C31   -54.99  30.0  1
 26J  Var_12    C34  C33  C32  C31    55.44  30.0  1
 26J  Var_13    C35  C34  C33  C32   -55.48  30.0  1
 26J  Var_14    C36  C35  C34  C33    55.23  30.0  1
 26J  Var_15    C31  C30  NBH  CAO    75.44  30.0  3
 26J  Var_16    FAF  CBG  CAW  CAK    -9.62  30.0  3

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
 26J  chir_01  C31  C30  C36  C32  negativ

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
 26J  plan-1  NBE  0.020
 26J  plan-1  CAX  0.020
 26J  plan-1  CBB  0.020
 26J  plan-1  SAV  0.020
 26J  plan-1  CAZ  0.020
 26J  plan-1  CBA  0.020
 26J  plan-1  CAK  0.020
 26J  plan-1  CAW  0.020
 26J  plan-1  CBG  0.020
 26J  plan-1  CAJ  0.020
 26J  plan-1  H3   0.020
 26J  plan-1  H4   0.020
 26J  plan-2  NBE  0.020
 26J  plan-2  OAE  0.020
 26J  plan-2  CAX  0.020
 26J  plan-2  H1   0.020
 26J  plan-3  NAR  0.020
 26J  plan-3  CAZ  0.020
 26J  plan-3  OAD  0.020
 26J  plan-3  CBA  0.020
 26J  plan-4  SAV  0.020
 26J  plan-4  CAY  0.020
 26J  plan-4  NAR  0.020
 26J  plan-4  CAZ  0.020
 26J  plan-4  NBF  0.020
 26J  plan-4  CAM  0.020
 26J  plan-4  CAL  0.020

