# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 23:22:00 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O
#
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
 8JX  8JX  '5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid'  ligand  42  23  .  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_8JX
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
 8JX  OAB  O  O     0  -0.444  -5.7460  -2.5031   0.2903
 8JX  CAR  C  C     0   0.551  -6.1268  -1.4517  -0.1607
 8JX  OAE  O  OH1   0  -0.598  -7.3912  -1.2280  -0.5084
 8JX  CAO  C  CH2   0  -0.580  -5.2628  -0.2459  -0.4031
 8JX  CAM  C  CH2   0  -0.427  -3.8195  -0.4242   0.0367
 8JX  CAL  C  CH2   0  -0.435  -3.0038   0.8337  -0.2325
 8JX  CAN  C  CH2   0  -0.276  -1.5750   0.6922   0.2648
 8JX  NAP  N  NC1   0  -0.732  -0.8229   1.9103  -0.0272
 8JX  SAW  S  S     0   1.359   0.5443   2.2293   0.8322
 8JX  OAC  O  OS    0  -0.663   1.1568   3.3907   0.2040
 8JX  OAD  O  OS    0  -0.651   0.1533   2.3129   2.2305
 8JX  CAT  C  CR6   0  -0.312   1.6068   0.8229   0.6639
 8JX  CAV  C  CR66  0   0.228   2.1551   0.4348  -0.5971
 8JX  CAK  C  CR16  0  -0.354   1.9529   1.1436  -1.8049
 8JX  CAG  C  CR16  0  -0.229   2.4885   0.7006  -2.9852
 8JX  CAF  C  CR16  0  -0.254   3.2631  -0.4683  -3.0263
 8JX  CAJ  C  CR16  0  -0.271   3.4908  -1.1732  -1.8753
 8JX  CAU  C  CR66  0  -0.034   2.9465  -0.7442  -0.6450
 8JX  CAS  C  CR6   0   0.388   3.1860  -1.4869   0.5556
 8JX  OAQ  O  O2    0  -0.450   3.9432  -2.5724   0.4130
 8JX  CAA  C  CH3   0  -0.442   4.2290  -3.3663   1.5528
 8JX  CAH  C  CR16  0  -0.411   2.6469  -1.0706   1.7487
 8JX  CAI  C  CR16  0  -0.236   1.8508   0.0815   1.7886
 8JX  H1   H  HOH1  0   0.478  -7.9272  -2.0166  -0.3374
 8JX  H2   H  HCH2  0   0.279  -5.3130  -0.0034  -1.4697
 8JX  H3   H  HCH2  0   0.277  -5.7165   0.6078   0.1099
 8JX  H4   H  HCH2  0   0.233  -3.7841  -0.6599   1.1036
 8JX  H5   H  HCH2  0   0.235  -3.3708  -1.2729  -0.4848
 8JX  H6   H  HCH2  0   0.232  -3.0018   1.0475  -1.3060
 8JX  H7   H  HCH2  0   0.236  -3.4668   1.6938   0.2583
 8JX  H8   H  HCH2  0   0.257  -1.5815   0.5395   1.3445
 8JX  H9   H  HCH2  0   0.239  -1.0982  -0.1855  -0.1847
 8JX  H10  H  HNC1  0   0.409  -0.7097   2.0942  -1.0182
 8JX  H11  H  HCR6  0   0.250   1.3937   2.0665  -1.8182
 8JX  H12  H  HCR6  0   0.269   2.3162   1.2649  -3.8921
 8JX  H13  H  HCR6  0   0.265   3.6830  -0.8077  -3.9636
 8JX  H14  H  HCR6  0   0.264   4.0938  -2.0692  -1.9104
 8JX  H15  H  HCH3  0   0.239   4.7854  -2.8028   2.3047
 8JX  H16  H  HCH3  0   0.238   3.3178  -3.7637   2.0042
 8JX  H17  H  HCH3  0   0.269   4.8418  -4.1922   1.2027
 8JX  H18  H  HCR6  0   0.299   2.8112  -1.6121   2.6691
 8JX  H19  H  HCR6  0   0.301   1.4299   0.3740   2.7400

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
 8JX  CAF  CAG  aromatic  1.403  0.020  1.403
 8JX  CAF  CAJ  aromatic  1.369  0.020  1.369
 8JX  CAG  CAK  aromatic  1.370  0.020  1.370
 8JX  CAJ  CAU  aromatic  1.412  0.020  1.412
 8JX  CAK  CAV  aromatic  1.415  0.020  1.415
 8JX  CAU  CAV  aromatic  1.421  0.020  1.421
 8JX  CAU  CAS  aromatic  1.432  0.020  1.432
 8JX  CAV  CAT  aromatic  1.429  0.020  1.429
 8JX  OAD  SAW  double    1.454  0.020  1.454
 8JX  OAQ  CAS  single    1.331  0.020  1.331
 8JX  OAQ  CAA  single    1.418  0.020  1.418
 8JX  CAS  CAH  aromatic  1.374  0.020  1.374
 8JX  CAT  SAW  single    1.771  0.020  1.771
 8JX  CAT  CAI  aromatic  1.369  0.020  1.369
 8JX  SAW  NAP  single    1.646  0.020  1.646
 8JX  SAW  OAC  double    1.456  0.020  1.456
 8JX  NAP  CAN  single    1.461  0.020  1.461
 8JX  CAH  CAI  aromatic  1.401  0.020  1.401
 8JX  CAN  CAL  single    1.520  0.020  1.520
 8JX  CAL  CAM  single    1.523  0.020  1.523
 8JX  CAO  CAM  single    1.519  0.020  1.519
 8JX  CAO  CAR  single    1.503  0.020  1.503
 8JX  CAR  OAB  double    1.206  0.020  1.206
 8JX  CAR  OAE  single    1.330  0.020  1.330
 8JX  OAE  H1   single    0.850  0.020  0.980
 8JX  CAO  H2   single    0.970  0.020  1.090
 8JX  CAO  H3   single    0.970  0.020  1.090
 8JX  CAM  H4   single    0.970  0.020  1.090
 8JX  CAM  H5   single    0.970  0.020  1.090
 8JX  CAL  H6   single    0.970  0.020  1.090
 8JX  CAL  H7   single    0.970  0.020  1.090
 8JX  CAN  H8   single    0.970  0.020  1.090
 8JX  CAN  H9   single    0.970  0.020  1.090
 8JX  NAP  H10  single    0.890  0.020  1.040
 8JX  CAK  H11  single    0.930  0.020  1.080
 8JX  CAG  H12  single    0.930  0.020  1.080
 8JX  CAF  H13  single    0.930  0.020  1.080
 8JX  CAJ  H14  single    0.930  0.020  1.080
 8JX  CAA  H15  single    0.970  0.020  1.090
 8JX  CAA  H16  single    0.970  0.020  1.090
 8JX  CAA  H17  single    0.970  0.020  1.090
 8JX  CAH  H18  single    0.930  0.020  1.080
 8JX  CAI  H19  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
 8JX  CAO  CAR  OAE  111.67  3.000
 8JX  OAE  CAR  OAB  122.99  3.000
 8JX  CAO  CAR  OAB  125.33  3.000
 8JX  H1   OAE  CAR  110.06  3.000
 8JX  H3   CAO  H2   105.35  3.000
 8JX  H3   CAO  CAM  110.47  3.000
 8JX  H2   CAO  CAM  110.58  3.000
 8JX  H3   CAO  CAR  108.17  3.000
 8JX  H2   CAO  CAR  107.96  3.000
 8JX  CAM  CAO  CAR  113.91  3.000
 8JX  H5   CAM  H4   106.56  3.000
 8JX  H5   CAM  CAL  109.70  3.000
 8JX  H4   CAM  CAL  109.46  3.000
 8JX  H5   CAM  CAO  110.07  3.000
 8JX  H4   CAM  CAO  109.79  3.000
 8JX  CAL  CAM  CAO  111.14  3.000
 8JX  H7   CAL  H6   106.71  3.000
 8JX  H7   CAL  CAN  108.94  3.000
 8JX  H6   CAL  CAN  109.72  3.000
 8JX  H7   CAL  CAM  110.10  3.000
 8JX  H6   CAL  CAM  109.61  3.000
 8JX  CAN  CAL  CAM  111.64  3.000
 8JX  H9   CAN  H8   107.26  3.000
 8JX  H9   CAN  NAP  111.22  3.000
 8JX  H8   CAN  NAP  108.53  3.000
 8JX  H9   CAN  CAL  110.47  3.000
 8JX  H8   CAN  CAL  109.36  3.000
 8JX  NAP  CAN  CAL  109.94  3.000
 8JX  H10  NAP  SAW  112.48  3.000
 8JX  H10  NAP  CAN  113.82  3.000
 8JX  SAW  NAP  CAN  119.00  3.000
 8JX  CAT  SAW  OAD  107.36  3.000
 8JX  CAT  SAW  OAC  109.89  3.000
 8JX  OAD  SAW  OAC  118.83  3.000
 8JX  OAC  SAW  NAP  106.19  3.000
 8JX  CAT  SAW  NAP  107.15  3.000
 8JX  OAD  SAW  NAP  106.85  3.000
 8JX  CAI  CAT  CAV  120.64  3.000
 8JX  CAI  CAT  SAW  117.32  3.000
 8JX  CAV  CAT  SAW  122.00  3.000
 8JX  CAU  CAV  CAK  117.81  3.000
 8JX  CAU  CAV  CAT  117.96  3.000
 8JX  CAK  CAV  CAT  124.23  3.000
 8JX  H11  CAK  CAG  117.95  3.000
 8JX  H11  CAK  CAV  120.86  3.000
 8JX  CAG  CAK  CAV  121.17  3.000
 8JX  H12  CAG  CAF  119.87  3.000
 8JX  H12  CAG  CAK  119.42  3.000
 8JX  CAF  CAG  CAK  120.71  3.000
 8JX  H13  CAF  CAJ  120.17  3.000
 8JX  H13  CAF  CAG  120.08  3.000
 8JX  CAJ  CAF  CAG  119.75  3.000
 8JX  H14  CAJ  CAU  119.69  3.000
 8JX  H14  CAJ  CAF  119.50  3.000
 8JX  CAU  CAJ  CAF  120.80  3.000
 8JX  CAS  CAU  CAJ  120.56  3.000
 8JX  CAS  CAU  CAV  119.69  3.000
 8JX  CAJ  CAU  CAV  119.75  3.000
 8JX  CAH  CAS  OAQ  124.29  3.000
 8JX  CAH  CAS  CAU  120.36  3.000
 8JX  OAQ  CAS  CAU  115.35  3.000
 8JX  CAA  OAQ  CAS  119.01  3.000
 8JX  H17  CAA  H16  109.11  3.000
 8JX  H17  CAA  H15  109.08  3.000
 8JX  H16  CAA  H15  109.17  3.000
 8JX  H17  CAA  OAQ  106.28  3.000
 8JX  H16  CAA  OAQ  111.58  3.000
 8JX  H15  CAA  OAQ  111.54  3.000
 8JX  H18  CAH  CAI  118.32  3.000
 8JX  H18  CAH  CAS  121.89  3.000
 8JX  CAI  CAH  CAS  119.79  3.000
 8JX  H19  CAI  CAH  117.96  3.000
 8JX  H19  CAI  CAT  120.49  3.000
 8JX  CAH  CAI  CAT  121.55  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
 8JX  CONST_01  CAG  CAK  CAV  CAT   180.00   0.0  0
 8JX  CONST_02  CAJ  CAU  CAV  CAT   180.00   0.0  0
 8JX  CONST_03  CAS  CAU  CAV  CAT     0.00   0.0  0
 8JX  CONST_04  CAS  CAH  CAI  CAT     0.00   0.0  0
 8JX  CONST_05  CAF  CAG  CAK  CAV     0.00   0.0  0
 8JX  CONST_06  CAF  CAJ  CAU  CAV     0.00   0.0  0
 8JX  CONST_07  CAH  CAS  CAU  CAV     0.00   0.0  0
 8JX  CONST_08  CAH  CAI  CAT  CAV     0.00   0.0  0
 8JX  CONST_09  CAJ  CAF  CAG  CAK     0.00   0.0  0
 8JX  CONST_10  CAJ  CAU  CAV  CAK     0.00   0.0  0
 8JX  CONST_11  CAS  CAU  CAV  CAK   180.00   0.0  0
 8JX  CONST_12  CAI  CAT  CAV  CAK   180.00   0.0  0
 8JX  CONST_13  CAU  CAJ  CAF  CAG     0.00   0.0  0
 8JX  CONST_14  CAU  CAV  CAK  CAG     0.00   0.0  0
 8JX  CONST_15  CAS  CAU  CAJ  CAF   180.00   0.0  0
 8JX  CONST_16  CAH  CAS  CAU  CAJ   180.00   0.0  0
 8JX  CONST_17  CAI  CAT  CAV  CAU     0.00   0.0  0
 8JX  CONST_18  CAI  CAH  CAS  CAU     0.00   0.0  0
 8JX  CONST_19  CAK  CAV  CAT  SAW     0.00   0.0  0
 8JX  CONST_20  CAU  CAV  CAT  SAW   180.00   0.0  0
 8JX  CONST_21  CAH  CAI  CAT  SAW   180.00   0.0  0
 8JX  CONST_22  OAQ  CAS  CAU  CAV   180.00   0.0  0
 8JX  CONST_23  OAQ  CAS  CAU  CAJ     0.00   0.0  0
 8JX  CONST_24  CAI  CAH  CAS  OAQ   180.00   0.0  0
 8JX  CONST_25  H11  CAK  CAV  CAT     0.00   0.0  0
 8JX  CONST_26  H18  CAH  CAI  CAT   180.00   0.0  0
 8JX  CONST_27  H12  CAG  CAK  CAV   180.00   0.0  0
 8JX  CONST_28  H14  CAJ  CAU  CAV   180.00   0.0  0
 8JX  CONST_29  H19  CAI  CAT  CAV   180.00   0.0  0
 8JX  CONST_30  H13  CAF  CAG  CAK   180.00   0.0  0
 8JX  CONST_31  H1   OAE  CAR  OAB     0.00   0.0  0
 8JX  Var_01    CAV  CAT  SAW  NAP    64.33  30.0  3
 8JX  Var_02    CAH  CAS  OAQ  CAA    -0.15  30.0  2
 8JX  Var_03    CAT  SAW  NAP  CAN    55.18  30.0  1
 8JX  Var_04    H15  CAA  OAQ  CAS   -61.92  30.0  3
 8JX  Var_05    CAM  CAO  CAR  OAB    -2.75  30.0  2
 8JX  Var_06    CAL  CAM  CAO  CAR  -179.79  30.0  3
 8JX  Var_07    CAN  CAL  CAM  CAO   177.23  30.0  1
 8JX  Var_08    NAP  CAN  CAL  CAM   179.27  30.0  1
 8JX  Var_09    SAW  NAP  CAN  CAL   159.18  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
 8JX  plan-1  SAW  0.020
 8JX  plan-1  CAT  0.020
 8JX  plan-1  CAV  0.020
 8JX  plan-1  CAK  0.020
 8JX  plan-1  CAG  0.020
 8JX  plan-1  CAF  0.020
 8JX  plan-1  CAJ  0.020
 8JX  plan-1  CAU  0.020
 8JX  plan-1  CAS  0.020
 8JX  plan-1  OAQ  0.020
 8JX  plan-1  CAH  0.020
 8JX  plan-1  CAI  0.020
 8JX  plan-1  H11  0.020
 8JX  plan-1  H12  0.020
 8JX  plan-1  H13  0.020
 8JX  plan-1  H14  0.020
 8JX  plan-1  H18  0.020
 8JX  plan-1  H19  0.020
 8JX  plan-2  OAB  0.020
 8JX  plan-2  CAR  0.020
 8JX  plan-2  OAE  0.020
 8JX  plan-2  CAO  0.020
 8JX  plan-2  H1   0.020

