# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 22:27:11 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
#
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
 QE2  QE2  '5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid'  ligand  39  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QE2
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
 QE2  CAK  C  CR16   0  -0.257  -36.6989  15.5005  32.0801
 QE2  CAU  C  CR6    0   0.083  -36.7317  16.8874  32.1563
 QE2  CAO  C  CH2    0  -0.497  -35.5449  17.6221  32.7252
 QE2  CAM  C  CH2    0  -0.445  -35.5324  19.0985  32.3579
 QE2  CAL  C  CH2    0  -0.445  -36.8963  19.7148  32.6320
 QE2  CAN  C  CH2    0  -0.499  -37.9533  19.0705  31.7464
 QE2  CAT  C  CR6    0   0.081  -37.8738  17.5667  31.7163
 QE2  CAH  C  CR16   0  -0.283  -38.9498  16.8384  31.2110
 QE2  CAG  C  CR16   0  -0.241  -38.9200  15.4580  31.1345
 QE2  CAS  C  CR6    0  -0.195  -37.7817  14.8000  31.5758
 QE2  SAX  S  S      0   1.343  -37.7072  13.0392  31.5435
 QE2  OAB  O  OS     0  -0.662  -37.0275  12.5580  32.7380
 QE2  OAC  O  OS     0  -0.643  -39.0479  12.5455  31.2579
 QE2  NAP  N  NC1    0  -0.803  -36.6521  12.7435  30.2974
 QE2  CAV  C  CR6    0   0.202  -37.1077  12.9139  28.9579
 QE2  CAI  C  CR16   0  -0.219  -37.9041  11.9242  28.3847
 QE2  CAF  C  CR16   0  -0.433  -38.3706  12.0392  27.0872
 QE2  CAR  C  CR6    0   0.547  -38.0531  13.1899  26.3916
 QE2  FAE  F  F      0  -0.316  -38.5041  13.3308  25.1340
 QE2  CAJ  C  CR16   0  -0.467  -37.2904  14.1966  26.9431
 QE2  CAW  C  CR6    0  -0.036  -36.7761  14.0624  28.2331
 QE2  CAQ  C  C      0   0.398  -35.8293  15.1647  28.7219
 QE2  OAD  O  O      0  -0.588  -36.2018  16.3267  28.4805
 QE2  OAA  O  OC    -1  -0.578  -34.7678  14.7903  29.2428
 QE2  H1   H  HCR6   0   0.267  -35.8143  14.9740  32.4179
 QE2  H2   H  HCH2   0   0.252  -34.6249  17.1344  32.3948
 QE2  H3   H  HCH2   0   0.247  -35.5627  17.5236  33.8157
 QE2  H4   H  HCH2   0   0.224  -35.2816  19.2172  31.2990
 QE2  H5   H  HCH2   0   0.238  -34.7532  19.6106  32.9249
 QE2  H6   H  HCH2   0   0.239  -36.8809  20.7918  32.4566
 QE2  H7   H  HCH2   0   0.224  -37.1544  19.5722  33.6860
 QE2  H8   H  HCH2   0   0.250  -37.8358  19.4361  30.7206
 QE2  H9   H  HCH2   0   0.253  -38.9556  19.3739  32.0573
 QE2  H10  H  HCR6   0   0.255  -39.8319  17.3672  30.8700
 QE2  H11  H  HCR6   0   0.273  -39.7667  14.9135  30.7408
 QE2  H12  H  HNC1   0   0.413  -36.1192  11.8969  30.4733
 QE2  H13  H  HCR6   0   0.268  -38.1536  11.0422  28.9600
 QE2  H14  H  HCR6   0   0.278  -38.9728  11.2617  26.6364
 QE2  H15  H  HCR6   0   0.271  -37.0722  15.0830  26.3617

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
 QE2  FAE  CAR  single    1.343  0.020  1.343
 QE2  CAR  CAJ  aromatic  1.378  0.020  1.378
 QE2  CAR  CAF  aromatic  1.382  0.020  1.382
 QE2  CAJ  CAW  aromatic  1.395  0.020  1.395
 QE2  CAF  CAI  aromatic  1.384  0.020  1.384
 QE2  OAD  CAQ  deloc     1.244  0.020  1.244
 QE2  CAW  CAQ  single    1.533  0.020  1.533
 QE2  CAW  CAV  aromatic  1.398  0.020  1.398
 QE2  CAI  CAV  aromatic  1.394  0.020  1.394
 QE2  CAQ  OAA  deloc     1.240  0.020  1.240
 QE2  CAV  NAP  single    1.425  0.020  1.425
 QE2  NAP  SAX  single    1.659  0.020  1.659
 QE2  CAH  CAG  aromatic  1.383  0.020  1.383
 QE2  CAH  CAT  aromatic  1.394  0.020  1.394
 QE2  CAG  CAS  aromatic  1.387  0.020  1.387
 QE2  OAC  SAX  double    1.457  0.020  1.457
 QE2  SAX  CAS  single    1.763  0.020  1.763
 QE2  SAX  OAB  double    1.456  0.020  1.456
 QE2  CAN  CAT  single    1.506  0.020  1.506
 QE2  CAN  CAL  single    1.522  0.020  1.522
 QE2  CAT  CAU  aromatic  1.400  0.020  1.400
 QE2  CAS  CAK  aromatic  1.385  0.020  1.385
 QE2  CAM  CAL  single    1.522  0.020  1.522
 QE2  CAM  CAO  single    1.521  0.020  1.521
 QE2  CAU  CAK  aromatic  1.389  0.020  1.389
 QE2  CAU  CAO  single    1.507  0.020  1.507
 QE2  CAK  H1   single    0.930  0.020  1.080
 QE2  CAO  H2   single    0.970  0.020  1.090
 QE2  CAO  H3   single    0.970  0.020  1.090
 QE2  CAM  H4   single    0.970  0.020  1.090
 QE2  CAM  H5   single    0.970  0.020  1.090
 QE2  CAL  H6   single    0.970  0.020  1.090
 QE2  CAL  H7   single    0.970  0.020  1.090
 QE2  CAN  H8   single    0.970  0.020  1.090
 QE2  CAN  H9   single    0.970  0.020  1.090
 QE2  CAH  H10  single    0.930  0.020  1.080
 QE2  CAG  H11  single    0.930  0.020  1.080
 QE2  NAP  H12  single    0.890  0.020  1.040
 QE2  CAI  H13  single    0.930  0.020  1.080
 QE2  CAF  H14  single    0.930  0.020  1.080
 QE2  CAJ  H15  single    0.930  0.020  1.080

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
 QE2  H1   CAK  CAS  120.41  3.000
 QE2  H1   CAK  CAU  119.16  3.000
 QE2  CAS  CAK  CAU  120.43  3.000
 QE2  CAT  CAU  CAO  121.64  3.000
 QE2  CAO  CAU  CAK  119.25  3.000
 QE2  CAT  CAU  CAK  119.11  3.000
 QE2  H3   CAO  H2   105.95  3.000
 QE2  H3   CAO  CAM  109.13  3.000
 QE2  H2   CAO  CAM  110.69  3.000
 QE2  H3   CAO  CAU  108.61  3.000
 QE2  H2   CAO  CAU  109.35  3.000
 QE2  CAM  CAO  CAU  112.85  3.000
 QE2  H5   CAM  H4   106.74  3.000
 QE2  H5   CAM  CAL  110.88  3.000
 QE2  H4   CAM  CAL  109.62  3.000
 QE2  H5   CAM  CAO  109.62  3.000
 QE2  H4   CAM  CAO  109.91  3.000
 QE2  CAL  CAM  CAO  110.01  3.000
 QE2  H7   CAL  H6   106.66  3.000
 QE2  H7   CAL  CAN  109.96  3.000
 QE2  H6   CAL  CAN  109.52  3.000
 QE2  H7   CAL  CAM  109.39  3.000
 QE2  H6   CAL  CAM  110.98  3.000
 QE2  CAN  CAL  CAM  110.25  3.000
 QE2  H9   CAN  H8   105.80  3.000
 QE2  H9   CAN  CAT  109.35  3.000
 QE2  H8   CAN  CAT  107.99  3.000
 QE2  H9   CAN  CAL  110.73  3.000
 QE2  H8   CAN  CAL  109.21  3.000
 QE2  CAT  CAN  CAL  113.43  3.000
 QE2  CAH  CAT  CAN  119.21  3.000
 QE2  CAN  CAT  CAU  121.42  3.000
 QE2  CAH  CAT  CAU  119.35  3.000
 QE2  H10  CAH  CAG  119.17  3.000
 QE2  H10  CAH  CAT  119.17  3.000
 QE2  CAG  CAH  CAT  121.66  3.000
 QE2  H11  CAG  CAS  121.32  3.000
 QE2  H11  CAG  CAH  120.41  3.000
 QE2  CAS  CAG  CAH  118.27  3.000
 QE2  SAX  CAS  CAG  120.19  3.000
 QE2  SAX  CAS  CAK  118.62  3.000
 QE2  CAG  CAS  CAK  121.18  3.000
 QE2  NAP  SAX  OAC  112.18  3.000
 QE2  OAC  SAX  OAB  118.58  3.000
 QE2  NAP  SAX  OAB  105.09  3.000
 QE2  OAB  SAX  CAS  109.56  3.000
 QE2  OAC  SAX  CAS  107.65  3.000
 QE2  NAP  SAX  CAS  102.63  3.000
 QE2  H12  NAP  CAV  115.48  3.000
 QE2  H12  NAP  SAX  110.62  3.000
 QE2  CAV  NAP  SAX  118.77  3.000
 QE2  CAW  CAV  CAI  120.38  3.000
 QE2  CAI  CAV  NAP  118.97  3.000
 QE2  CAW  CAV  NAP  120.64  3.000
 QE2  H13  CAI  CAF  119.24  3.000
 QE2  H13  CAI  CAV  119.46  3.000
 QE2  CAF  CAI  CAV  121.29  3.000
 QE2  H14  CAF  CAR  121.11  3.000
 QE2  H14  CAF  CAI  121.25  3.000
 QE2  CAR  CAF  CAI  117.63  3.000
 QE2  CAJ  CAR  FAE  118.94  3.000
 QE2  CAJ  CAR  CAF  122.28  3.000
 QE2  FAE  CAR  CAF  118.78  3.000
 QE2  H15  CAJ  CAW  120.08  3.000
 QE2  H15  CAJ  CAR  119.66  3.000
 QE2  CAW  CAJ  CAR  120.25  3.000
 QE2  CAQ  CAW  CAJ  116.95  3.000
 QE2  CAQ  CAW  CAV  124.88  3.000
 QE2  CAJ  CAW  CAV  118.09  3.000
 QE2  OAA  CAQ  OAD  128.30  3.000
 QE2  OAA  CAQ  CAW  116.44  3.000
 QE2  OAD  CAQ  CAW  115.14  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
 QE2  CONST_01  CAH  CAG  CAS  CAK     0.00   0.0  0
 QE2  CONST_02  CAH  CAT  CAU  CAK     0.00   0.0  0
 QE2  CONST_03  CAG  CAH  CAT  CAU     0.00   0.0  0
 QE2  CONST_04  CAG  CAS  CAK  CAU     0.00   0.0  0
 QE2  CONST_05  CAS  CAG  CAH  CAT     0.00   0.0  0
 QE2  CONST_06  CAS  CAK  CAU  CAT     0.00   0.0  0
 QE2  CONST_07  CAR  CAJ  CAW  CAV     0.00   0.0  0
 QE2  CONST_08  CAR  CAF  CAI  CAV     0.00   0.0  0
 QE2  CONST_09  CAJ  CAR  CAF  CAI     0.00   0.0  0
 QE2  CONST_10  CAJ  CAW  CAV  CAI     0.00   0.0  0
 QE2  CONST_11  CAW  CAJ  CAR  CAF     0.00   0.0  0
 QE2  CONST_12  CAW  CAV  CAI  CAF     0.00   0.0  0
 QE2  CONST_13  SAX  CAS  CAK  CAU   180.00   0.0  0
 QE2  CONST_14  SAX  CAS  CAG  CAH   180.00   0.0  0
 QE2  CONST_15  CAJ  CAW  CAV  NAP   180.00   0.0  0
 QE2  CONST_16  CAF  CAI  CAV  NAP   180.00   0.0  0
 QE2  CONST_17  FAE  CAR  CAF  CAI   180.00   0.0  0
 QE2  CONST_18  CAQ  CAW  CAV  CAI   180.00   0.0  0
 QE2  CONST_19  CAQ  CAW  CAJ  CAR   180.00   0.0  0
 QE2  CONST_20  CAW  CAJ  CAR  FAE   180.00   0.0  0
 QE2  CONST_21  H11  CAG  CAS  CAK   180.00   0.0  0
 QE2  CONST_22  H10  CAH  CAT  CAU   180.00   0.0  0
 QE2  CONST_23  H1   CAK  CAU  CAO     0.00   0.0  0
 QE2  CONST_24  H15  CAJ  CAW  CAV   180.00   0.0  0
 QE2  CONST_25  H14  CAF  CAI  CAV   180.00   0.0  0
 QE2  CONST_26  H13  CAI  CAF  CAR   180.00   0.0  0
 QE2  Var_01    CAM  CAO  CAU  CAK   162.19  30.0  1
 QE2  Var_02    CAL  CAN  CAT  CAU   -16.35  30.0  1
 QE2  Var_03    CAL  CAM  CAO  CAU    48.54  30.0  1
 QE2  Var_04    CAN  CAL  CAM  CAO   -63.42  30.0  1
 QE2  Var_05    CAT  CAN  CAL  CAM    46.46  30.0  1
 QE2  Var_06    NAP  SAX  CAS  CAK   -73.85  30.0  2
 QE2  Var_07    CAV  NAP  SAX  CAS   -75.03  30.0  1
 QE2  Var_08    OAD  CAQ  CAW  CAV  -138.26  30.0  2

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
 QE2  plan-1  NAP  0.020
 QE2  plan-1  CAV  0.020
 QE2  plan-1  CAI  0.020
 QE2  plan-1  CAF  0.020
 QE2  plan-1  CAR  0.020
 QE2  plan-1  FAE  0.020
 QE2  plan-1  CAJ  0.020
 QE2  plan-1  CAW  0.020
 QE2  plan-1  CAQ  0.020
 QE2  plan-1  H13  0.020
 QE2  plan-1  H14  0.020
 QE2  plan-1  H15  0.020
 QE2  plan-2  CAK  0.020
 QE2  plan-2  CAU  0.020
 QE2  plan-2  CAO  0.020
 QE2  plan-2  CAN  0.020
 QE2  plan-2  CAT  0.020
 QE2  plan-2  CAH  0.020
 QE2  plan-2  CAG  0.020
 QE2  plan-2  CAS  0.020
 QE2  plan-2  SAX  0.020
 QE2  plan-2  H1   0.020
 QE2  plan-2  H10  0.020
 QE2  plan-2  H11  0.020
 QE2  plan-3  SAX  0.020
 QE2  plan-3  NAP  0.020
 QE2  plan-3  CAV  0.020
 QE2  plan-3  H12  0.020
 QE2  plan-4  CAW  0.020
 QE2  plan-4  CAQ  0.020
 QE2  plan-4  OAD  0.020
 QE2  plan-4  OAA  0.020

