# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:51:27 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F
#
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
 ID4  ID4  4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide  ligand  42  26  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ID4
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
 ID4  CAL  C  CH2   0  -0.414  -4.8728  -0.4482   1.1400
 ID4  CAJ  C  CH2   0  -0.429  -5.8746   0.1430   2.1272
 ID4  CAI  C  CH2   0  -0.429  -7.3011  -0.2834   1.7958
 ID4  CAK  C  CH2   0  -0.432  -7.6592   0.0672   0.3554
 ID4  CAM  C  CH2   0  -0.419  -6.6541  -0.5280  -0.6252
 ID4  CAW  C  CR6   0  -0.645   3.3292  -0.0315   0.0541
 ID4  CAT  C  CR6   0   0.535   2.4988   0.8505   0.7359
 ID4  CAH  C  CR15  0  -0.095  -1.7093  -0.8003  -0.7499
 ID4  NAO  N  N     0  -0.298  -2.5419   1.1098  -1.4475
 ID4  CAU  C  CR6   0   0.486   2.7693  -0.8511  -0.9151
 ID4  CAR  C  CR6   0   0.440   1.1477   0.9110   0.4688
 ID4  FAF  F  F     0  -0.273   2.9877   1.6356   1.6814
 ID4  CAV  C  CR6   0  -0.018   0.5940   0.0978  -0.5084
 ID4  OAB  O  OS    0  -0.618   5.7222  -0.9878  -0.4257
 ID4  OAC  O  OS    0  -0.637   5.5231   1.3482   0.4452
 ID4  NAA  N  NC2   0  -0.882   5.0317  -0.5323   2.0012
 ID4  CAS  C  CR6   0   0.445   1.4148  -0.7783  -1.1937
 ID4  CAQ  C  CR5   0   0.184  -2.8549  -0.1823  -1.1655
 ID4  FAE  F  F     0  -0.273   0.9034  -1.5588  -2.1329
 ID4  SAZ  S  S     0   1.402   5.0780  -0.0302   0.4469
 ID4  NAY  N  NR5   0  -0.357  -0.7714   0.1734  -0.8044
 ID4  NAP  N  N     0  -0.084  -1.3003   1.3211  -1.2324
 ID4  CAN  C  CH2   0  -0.497  -4.2384  -0.7123  -1.3017
 ID4  CAX  C  CH1   0  -0.232  -5.2244  -0.0946  -0.3044
 ID4  H1   H  HCH2  0   0.229  -3.8644  -0.1003   1.3805
 ID4  H2   H  HCH2  0   0.205  -4.8579  -1.5403   1.2441
 ID4  H3   H  HCH2  0   0.226  -5.6160  -0.1552   3.1461
 ID4  H4   H  HCH2  0   0.209  -5.8061   1.2360   2.0978
 ID4  H5   H  HCH2  0   0.207  -7.3960  -1.3658   1.9367
 ID4  H6   H  HCH2  0   0.225  -8.0075   0.1827   2.4873
 ID4  H7   H  HCH2  0   0.226  -8.6662  -0.2844   0.1180
 ID4  H8   H  HCH2  0   0.209  -7.6755   1.1565   0.2392
 ID4  H9   H  HCH2  0   0.207  -6.7147  -1.6227  -0.5875
 ID4  H10  H  HCH2  0   0.226  -6.9091  -0.2385  -1.6486
 ID4  H11  H  HCR5  0   0.324  -1.5009  -1.8023  -0.4154
 ID4  H12  H  HNC2  0   0.432   5.7112  -0.0639   2.5910
 ID4  H13  H  HNC2  0   0.431   5.0558  -1.5402   2.1109
 ID4  H14  H  HCH2  0   0.256  -4.5901  -0.5194  -2.3195
 ID4  H15  H  HCH2  0   0.245  -4.2240  -1.7985  -1.1778
 ID4  H16  H  HCH1  0   0.219  -5.1732   0.9972  -0.4098
 ID4  FAG  F  F     0  -0.267   3.4843  -1.7137  -1.6134
 ID4  FAD  F  F     0  -0.270   0.3787   1.7372   1.1574

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
 ID4  CAN  CAX  single    1.532  0.020  1.532
 ID4  CAN  CAQ  single    1.488  0.020  1.488
 ID4  CAH  CAQ  aromatic  1.366  0.020  1.366
 ID4  CAH  NAY  aromatic  1.353  0.020  1.353
 ID4  CAX  CAM  single    1.528  0.020  1.528
 ID4  CAX  CAL  single    1.528  0.020  1.528
 ID4  CAQ  NAO  aromatic  1.359  0.020  1.359
 ID4  CAM  CAK  single    1.525  0.020  1.525
 ID4  CAK  CAI  single    1.525  0.020  1.525
 ID4  NAY  CAV  single    1.399  0.020  1.399
 ID4  NAY  NAP  aromatic  1.334  0.020  1.334
 ID4  FAD  CAR  single    1.322  0.020  1.322
 ID4  CAL  CAJ  single    1.526  0.020  1.526
 ID4  NAO  NAP  aromatic  1.278  0.020  1.278
 ID4  CAI  CAJ  single    1.525  0.020  1.525
 ID4  CAV  CAR  aromatic  1.387  0.020  1.387
 ID4  CAV  CAS  aromatic  1.382  0.020  1.382
 ID4  CAR  CAT  aromatic  1.379  0.020  1.379
 ID4  FAE  CAS  single    1.324  0.020  1.324
 ID4  CAS  CAU  aromatic  1.385  0.020  1.385
 ID4  CAT  FAF  single    1.323  0.020  1.323
 ID4  CAT  CAW  aromatic  1.390  0.020  1.390
 ID4  CAU  CAW  aromatic  1.387  0.020  1.387
 ID4  CAU  FAG  single    1.320  0.020  1.320
 ID4  CAW  SAZ  single    1.792  0.020  1.792
 ID4  NAA  SAZ  single    1.634  0.020  1.634
 ID4  OAC  SAZ  double    1.449  0.020  1.449
 ID4  SAZ  OAB  double    1.447  0.020  1.447
 ID4  CAL  H1   single    0.970  0.020  1.090
 ID4  CAL  H2   single    0.970  0.020  1.090
 ID4  CAJ  H3   single    0.970  0.020  1.090
 ID4  CAJ  H4   single    0.970  0.020  1.090
 ID4  CAI  H5   single    0.970  0.020  1.090
 ID4  CAI  H6   single    0.970  0.020  1.090
 ID4  CAK  H7   single    0.970  0.020  1.090
 ID4  CAK  H8   single    0.970  0.020  1.090
 ID4  CAM  H9   single    0.970  0.020  1.090
 ID4  CAM  H10  single    0.970  0.020  1.090
 ID4  CAH  H11  single    0.930  0.020  1.080
 ID4  NAA  H12  single    0.890  0.020  1.040
 ID4  NAA  H13  single    0.890  0.020  1.040
 ID4  CAN  H14  single    0.970  0.020  1.090
 ID4  CAN  H15  single    0.970  0.020  1.090
 ID4  CAX  H16  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
 ID4  H2   CAL  H1   106.46  3.000
 ID4  H2   CAL  CAX  108.85  3.000
 ID4  H1   CAL  CAX  110.27  3.000
 ID4  H2   CAL  CAJ  109.46  3.000
 ID4  H1   CAL  CAJ  109.87  3.000
 ID4  CAX  CAL  CAJ  111.77  3.000
 ID4  H4   CAJ  H3   106.41  3.000
 ID4  H4   CAJ  CAI  109.36  3.000
 ID4  H3   CAJ  CAI  110.34  3.000
 ID4  H4   CAJ  CAL  109.16  3.000
 ID4  H3   CAJ  CAL  110.01  3.000
 ID4  CAI  CAJ  CAL  111.42  3.000
 ID4  H6   CAI  H5   106.50  3.000
 ID4  H6   CAI  CAK  110.35  3.000
 ID4  H5   CAI  CAK  109.16  3.000
 ID4  H6   CAI  CAJ  110.35  3.000
 ID4  H5   CAI  CAJ  109.22  3.000
 ID4  CAK  CAI  CAJ  111.13  3.000
 ID4  H8   CAK  H7   106.45  3.000
 ID4  H8   CAK  CAM  109.25  3.000
 ID4  H7   CAK  CAM  110.00  3.000
 ID4  H8   CAK  CAI  109.41  3.000
 ID4  H7   CAK  CAI  110.34  3.000
 ID4  CAM  CAK  CAI  111.27  3.000
 ID4  H10  CAM  H9   106.46  3.000
 ID4  H10  CAM  CAX  109.85  3.000
 ID4  H9   CAM  CAX  109.12  3.000
 ID4  H10  CAM  CAK  110.16  3.000
 ID4  H9   CAM  CAK  109.33  3.000
 ID4  CAX  CAM  CAK  111.77  3.000
 ID4  SAZ  CAW  CAU  123.19  3.000
 ID4  SAZ  CAW  CAT  118.35  3.000
 ID4  CAU  CAW  CAT  118.45  3.000
 ID4  FAF  CAT  CAR  118.34  3.000
 ID4  FAF  CAT  CAW  120.43  3.000
 ID4  CAR  CAT  CAW  121.21  3.000
 ID4  H11  CAH  NAY  123.23  3.000
 ID4  H11  CAH  CAQ  132.66  3.000
 ID4  NAY  CAH  CAQ  104.09  3.000
 ID4  NAP  NAO  CAQ  110.25  3.000
 ID4  FAG  CAU  CAS  117.24  3.000
 ID4  FAG  CAU  CAW  122.48  3.000
 ID4  CAS  CAU  CAW  120.28  3.000
 ID4  CAV  CAR  FAD  120.08  3.000
 ID4  CAV  CAR  CAT  120.15  3.000
 ID4  FAD  CAR  CAT  119.77  3.000
 ID4  NAY  CAV  CAS  120.59  3.000
 ID4  CAS  CAV  CAR  118.94  3.000
 ID4  NAY  CAV  CAR  120.47  3.000
 ID4  H13  NAA  H12  112.34  3.000
 ID4  H13  NAA  SAZ  114.06  3.000
 ID4  H12  NAA  SAZ  113.09  3.000
 ID4  FAE  CAS  CAV  119.73  3.000
 ID4  FAE  CAS  CAU  119.31  3.000
 ID4  CAV  CAS  CAU  120.96  3.000
 ID4  CAN  CAQ  NAO  122.26  3.000
 ID4  NAO  CAQ  CAH  107.46  3.000
 ID4  CAN  CAQ  CAH  130.27  3.000
 ID4  NAA  SAZ  OAC  107.59  3.000
 ID4  OAC  SAZ  OAB  119.49  3.000
 ID4  NAA  SAZ  OAB  112.51  3.000
 ID4  OAB  SAZ  CAW  107.56  3.000
 ID4  OAC  SAZ  CAW  107.47  3.000
 ID4  NAA  SAZ  CAW  100.41  3.000
 ID4  NAP  NAY  CAV  120.08  3.000
 ID4  NAP  NAY  CAH  110.92  3.000
 ID4  CAV  NAY  CAH  128.98  3.000
 ID4  NAY  NAP  NAO  107.28  3.000
 ID4  H15  CAN  H14  106.55  3.000
 ID4  H15  CAN  CAX  109.58  3.000
 ID4  H14  CAN  CAX  109.12  3.000
 ID4  H15  CAN  CAQ  109.35  3.000
 ID4  H14  CAN  CAQ  108.74  3.000
 ID4  CAX  CAN  CAQ  113.28  3.000
 ID4  H16  CAX  CAN  107.96  3.000
 ID4  H16  CAX  CAM  107.79  3.000
 ID4  CAN  CAX  CAM  110.55  3.000
 ID4  H16  CAX  CAL  108.06  3.000
 ID4  CAM  CAX  CAL  110.37  3.000
 ID4  CAN  CAX  CAL  111.95  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
 ID4  CONST_01  CAV  CAR  CAT  CAW     0.00   0.0  0
 ID4  CONST_02  CAV  CAS  CAU  CAW     0.00   0.0  0
 ID4  CONST_03  NAY  CAV  CAR  CAT   180.00   0.0  0
 ID4  CONST_04  CAS  CAV  CAR  CAT     0.00   0.0  0
 ID4  CONST_05  CAS  CAU  CAW  CAT     0.00   0.0  0
 ID4  CONST_06  NAP  NAO  CAQ  CAH     0.00   0.0  0
 ID4  CONST_09  NAO  NAP  NAY  CAH     0.00   0.0  0
 ID4  CONST_10  NAY  CAH  CAQ  NAO     0.00   0.0  0
 ID4  CONST_11  CAV  NAY  NAP  NAO   180.00   0.0  0
 ID4  CONST_12  NAY  CAV  CAS  CAU   180.00   0.0  0
 ID4  CONST_13  CAR  CAV  CAS  CAU     0.00   0.0  0
 ID4  CONST_14  CAR  CAT  CAW  CAU     0.00   0.0  0
 ID4  CONST_16  CAQ  CAH  NAY  CAV   180.00   0.0  0
 ID4  CONST_18  NAP  NAY  CAH  CAQ     0.00   0.0  0
 ID4  CONST_19  NAY  NAP  NAO  CAQ     0.00   0.0  0
 ID4  CONST_20  FAD  CAR  CAT  CAW   180.00   0.0  0
 ID4  CONST_21  FAE  CAS  CAU  CAW   180.00   0.0  0
 ID4  CONST_22  FAG  CAU  CAW  CAT   180.00   0.0  0
 ID4  CONST_23  FAF  CAT  CAW  CAU   180.00   0.0  0
 ID4  CONST_24  NAY  CAV  CAR  FAD     0.00   0.0  0
 ID4  CONST_25  CAS  CAV  CAR  FAD   180.00   0.0  0
 ID4  CONST_26  FAE  CAS  CAV  CAR   180.00   0.0  0
 ID4  CONST_27  SAZ  CAW  CAT  CAR   180.00   0.0  0
 ID4  CONST_28  CAV  CAR  CAT  FAF   180.00   0.0  0
 ID4  CONST_29  FAG  CAU  CAS  CAV   180.00   0.0  0
 ID4  CONST_30  SAZ  CAW  CAU  CAS   180.00   0.0  0
 ID4  CONST_31  NAY  CAV  CAS  FAE     0.00   0.0  0
 ID4  CONST_32  CAN  CAQ  CAH  NAY   180.00   0.0  0
 ID4  CONST_33  CAN  CAQ  NAO  NAP   180.00   0.0  0
 ID4  CONST_34  H11  CAH  CAQ  NAO   180.00   0.0  0
 ID4  Var_01    CAK  CAI  CAJ  CAL   -54.88  30.0  1
 ID4  Var_02    CAM  CAK  CAI  CAJ    55.02  30.0  1
 ID4  Var_03    CAX  CAM  CAK  CAI   -55.73  30.0  1
 ID4  Var_04    CAX  CAL  CAJ  CAI    55.37  30.0  1
 ID4  Var_05    CAX  CAN  CAQ  CAH   112.52  30.0  1
 ID4  Var_06    NAA  SAZ  CAW  CAT    64.38  30.0  2
 ID4  Var_07    H12  NAA  SAZ  CAW  -141.75  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
 ID4  chir_01  CAX  CAN  CAM  CAL  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
 ID4  plan-1  CAH  0.020
 ID4  plan-1  NAO  0.020
 ID4  plan-1  CAV  0.020
 ID4  plan-1  CAQ  0.020
 ID4  plan-1  NAY  0.020
 ID4  plan-1  NAP  0.020
 ID4  plan-1  CAN  0.020
 ID4  plan-1  H11  0.020
 ID4  plan-2  CAW  0.020
 ID4  plan-2  CAT  0.020
 ID4  plan-2  CAU  0.020
 ID4  plan-2  CAR  0.020
 ID4  plan-2  FAF  0.020
 ID4  plan-2  CAV  0.020
 ID4  plan-2  CAS  0.020
 ID4  plan-2  FAE  0.020
 ID4  plan-2  SAZ  0.020
 ID4  plan-2  NAY  0.020
 ID4  plan-2  FAG  0.020
 ID4  plan-2  FAD  0.020

