# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:08:37 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c[n+](Cc3cc(OC)c(OC)c(OC)c3)ccc2cc1O[S](N)(=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
 J04  J04  7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium  ligand  53  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J04
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
 J04  CBB  C  CH3   0  -0.442   3.2209   2.8183  -1.7401
 J04  OBA  O  O2    0  -0.460   4.1995   1.7966  -1.7317
 J04  CAU  C  CR6   0   0.350   4.1256   0.8486  -0.7862
 J04  CAT  C  CR16  0  -0.447   3.1946   0.8378   0.2482
 J04  CAV  C  CR6   0   0.177   5.0711  -0.1792  -0.8858
 J04  OAZ  O  O2    0  -0.479   5.9722  -0.1762  -1.8996
 J04  CBC  C  CH3   0  -0.411   7.1701   0.5373  -1.6166
 J04  CAW  C  CR6   0   0.348   5.0800  -1.2152   0.0499
 J04  OAY  O  O2    0  -0.460   6.0233  -2.1520  -0.1269
 J04  CBD  C  CH3   0  -0.441   6.0829  -3.2311   0.7866
 J04  CAX  C  CR16  0  -0.467   4.1374  -1.2285   1.0785
 J04  CAS  C  CR6   0   0.148   3.2125  -0.2004   1.1705
 J04  CAR  C  CH2   0  -0.448   2.2133  -0.2127   2.2916
 J04  NAI  N  NR6   1  -0.416   0.8430  -0.4409   1.7862
 J04  CAJ  C  CR16  0   0.072  -0.0719   0.5026   1.8996
 J04  CAH  C  CR16  0   0.059   0.5652  -1.6411   1.2043
 J04  CAG  C  CR16  0  -0.400  -0.6765  -1.8992   0.7220
 J04  CAE  C  CR66  0   0.235  -1.6899  -0.9250   0.8208
 J04  CAD  C  CR16  0  -0.342  -2.9990  -1.1285   0.3423
 J04  CAF  C  CR66  0   0.013  -1.3755   0.3123   1.4288
 J04  CAA  C  CR16  0  -0.450  -2.3464   1.3252   1.5723
 J04  CAB  C  CR6   0   0.381  -3.6189   1.1118   1.1060
 J04  OAK  O  O2    0  -0.442  -4.6334   1.9599   1.1944
 J04  CAL  C  CH3   0  -0.448  -4.4072   3.2233   1.8016
 J04  CAC  C  CR6   0   0.298  -3.9217  -0.1372   0.4817
 J04  OAM  O  OC2   0  -0.586  -5.2118  -0.3273   0.0685
 J04  SAN  S  S     0   1.574  -5.5947   0.0839  -1.4702
 J04  OAO  O  OS    0  -0.614  -7.0328   0.0581  -1.4295
 J04  OAP  O  OS    0  -0.628  -4.8657   1.2750  -1.8256
 J04  NAQ  N  NC2   0  -0.891  -4.9439  -1.1531  -2.2940
 J04  H1   H  HCH3  0   0.265   3.4302   3.4377  -2.6083
 J04  H2   H  HCH3  0   0.231   2.2104   2.4127  -1.8326
 J04  H3   H  HCH3  0   0.232   3.2720   3.4405  -0.8433
 J04  H4   H  HCR6  0   0.282   2.4612   1.6272   0.3499
 J04  H5   H  HCH3  0   0.224   6.9744   1.5900  -1.4007
 J04  H6   H  HCH3  0   0.223   7.7103   0.0999  -0.7736
 J04  H7   H  HCH3  0   0.240   7.7974   0.4742  -2.5037
 J04  H8   H  HCH3  0   0.232   6.2950  -2.8923   1.8035
 J04  H9   H  HCH3  0   0.231   5.1579  -3.8129   0.7918
 J04  H10  H  HCH3  0   0.264   6.8958  -3.8708   0.4528
 J04  H11  H  HCR6  0   0.289   4.1220  -2.0216   1.8136
 J04  H12  H  HCH2  0   0.328   2.4301  -1.0018   3.0097
 J04  H13  H  HCH2  0   0.317   2.2013   0.7331   2.8293
 J04  H14  H  HCR6  0   0.355   0.2268   1.4258   2.3760
 J04  H15  H  HCR6  0   0.345   1.3755  -2.3520   1.1556
 J04  H16  H  HCR6  0   0.310  -0.8773  -2.8593   0.2683
 J04  H17  H  HCR6  0   0.300  -3.2731  -2.0677  -0.1188
 J04  H18  H  HCR6  0   0.309  -2.0647   2.2496   2.0577
 J04  H19  H  HCH3  0   0.243  -4.0653   3.1149   2.8328
 J04  H20  H  HCH3  0   0.244  -3.6781   3.8097   1.2389
 J04  H21  H  HCH3  0   0.275  -5.3625   3.7395   1.7949
 J04  H22  H  HNC2  0   0.436  -5.5095  -1.9937  -2.3264
 J04  H23  H  HNC2  0   0.440  -4.5655  -0.8922  -3.1968

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
 J04  CBB  OBA  single    1.415  0.020  1.415
 J04  CAL  OAK  single    1.420  0.020  1.420
 J04  OBA  CAU  single    1.341  0.020  1.341
 J04  CAT  CAU  aromatic  1.392  0.020  1.392
 J04  CAT  CAS  aromatic  1.389  0.020  1.389
 J04  CAR  CAS  single    1.502  0.020  1.502
 J04  CAR  NAI  single    1.478  0.020  1.478
 J04  CAA  CAB  aromatic  1.372  0.020  1.372
 J04  CAA  CAF  aromatic  1.410  0.020  1.410
 J04  CAJ  NAI  aromatic  1.319  0.020  1.319
 J04  CAJ  CAF  aromatic  1.399  0.020  1.399
 J04  OAK  CAB  single    1.325  0.020  1.325
 J04  CAU  CAV  aromatic  1.400  0.020  1.400
 J04  CAS  CAX  aromatic  1.386  0.020  1.386
 J04  NAI  CAH  aromatic  1.362  0.020  1.362
 J04  CAB  CAC  aromatic  1.429  0.020  1.429
 J04  CAF  CAE  aromatic  1.414  0.020  1.414
 J04  CBC  OAZ  single    1.423  0.020  1.423
 J04  CAV  OAZ  single    1.356  0.020  1.356
 J04  CAV  CAW  aromatic  1.396  0.020  1.396
 J04  CAX  CAW  aromatic  1.395  0.020  1.395
 J04  CAW  OAY  single    1.341  0.020  1.341
 J04  CAC  OAM  single    1.368  0.020  1.368
 J04  CAC  CAD  aromatic  1.361  0.020  1.361
 J04  CAE  CAG  aromatic  1.409  0.020  1.409
 J04  CAE  CAD  aromatic  1.409  0.020  1.409
 J04  CAH  CAG  aromatic  1.357  0.020  1.357
 J04  OAY  CBD  single    1.415  0.020  1.415
 J04  OAM  SAN  single    1.638  0.020  1.638
 J04  OAO  SAN  double    1.439  0.020  1.439
 J04  SAN  NAQ  single    1.622  0.020  1.622
 J04  SAN  OAP  double    1.441  0.020  1.441
 J04  CBB  H1   single    0.970  0.020  1.090
 J04  CBB  H2   single    0.970  0.020  1.090
 J04  CBB  H3   single    0.970  0.020  1.090
 J04  CAT  H4   single    0.930  0.020  1.080
 J04  CBC  H5   single    0.970  0.020  1.090
 J04  CBC  H6   single    0.970  0.020  1.090
 J04  CBC  H7   single    0.970  0.020  1.090
 J04  CBD  H8   single    0.970  0.020  1.090
 J04  CBD  H9   single    0.970  0.020  1.090
 J04  CBD  H10  single    0.970  0.020  1.090
 J04  CAX  H11  single    0.930  0.020  1.080
 J04  CAR  H12  single    0.970  0.020  1.090
 J04  CAR  H13  single    0.970  0.020  1.090
 J04  CAJ  H14  single    0.930  0.020  1.080
 J04  CAH  H15  single    0.930  0.020  1.080
 J04  CAG  H16  single    0.930  0.020  1.080
 J04  CAD  H17  single    0.930  0.020  1.080
 J04  CAA  H18  single    0.930  0.020  1.080
 J04  CAL  H19  single    0.970  0.020  1.090
 J04  CAL  H20  single    0.970  0.020  1.090
 J04  CAL  H21  single    0.970  0.020  1.090
 J04  NAQ  H22  single    0.890  0.020  1.040
 J04  NAQ  H23  single    0.890  0.020  1.040

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
 J04  H3   CBB  H2   108.91  3.000
 J04  H3   CBB  H1   108.79  3.000
 J04  H2   CBB  H1   108.78  3.000
 J04  H3   CBB  OBA  111.96  3.000
 J04  H2   CBB  OBA  111.85  3.000
 J04  H1   CBB  OBA  106.44  3.000
 J04  CAU  OBA  CBB  118.46  3.000
 J04  CAV  CAU  CAT  119.93  3.000
 J04  CAV  CAU  OBA  115.57  3.000
 J04  CAT  CAU  OBA  124.51  3.000
 J04  H4   CAT  CAS  119.45  3.000
 J04  H4   CAT  CAU  121.16  3.000
 J04  CAS  CAT  CAU  119.39  3.000
 J04  CAW  CAV  OAZ  119.90  3.000
 J04  CAW  CAV  CAU  120.09  3.000
 J04  OAZ  CAV  CAU  120.01  3.000
 J04  CBC  OAZ  CAV  114.32  3.000
 J04  H7   CBC  H6   108.71  3.000
 J04  H7   CBC  H5   108.68  3.000
 J04  H6   CBC  H5   108.78  3.000
 J04  H7   CBC  OAZ  107.11  3.000
 J04  H6   CBC  OAZ  111.65  3.000
 J04  H5   CBC  OAZ  111.82  3.000
 J04  CAX  CAW  OAY  124.45  3.000
 J04  OAY  CAW  CAV  115.75  3.000
 J04  CAX  CAW  CAV  119.80  3.000
 J04  CBD  OAY  CAW  118.50  3.000
 J04  H10  CBD  H9   108.73  3.000
 J04  H10  CBD  H8   108.84  3.000
 J04  H9   CBD  H8   108.97  3.000
 J04  H10  CBD  OAY  106.38  3.000
 J04  H9   CBD  OAY  111.93  3.000
 J04  H8   CBD  OAY  111.87  3.000
 J04  H11  CAX  CAS  119.30  3.000
 J04  H11  CAX  CAW  121.18  3.000
 J04  CAS  CAX  CAW  119.52  3.000
 J04  CAR  CAS  CAX  119.17  3.000
 J04  CAX  CAS  CAT  121.27  3.000
 J04  CAR  CAS  CAT  119.56  3.000
 J04  H13  CAR  H12  107.83  3.000
 J04  H13  CAR  NAI  107.03  3.000
 J04  H12  CAR  NAI  107.35  3.000
 J04  H13  CAR  CAS  111.66  3.000
 J04  H12  CAR  CAS  111.46  3.000
 J04  NAI  CAR  CAS  111.27  3.000
 J04  CAH  NAI  CAJ  121.70  3.000
 J04  CAH  NAI  CAR  118.10  3.000
 J04  CAJ  NAI  CAR  120.21  3.000
 J04  H14  CAJ  CAF  121.47  3.000
 J04  H14  CAJ  NAI  117.20  3.000
 J04  CAF  CAJ  NAI  121.33  3.000
 J04  H15  CAH  CAG  123.08  3.000
 J04  H15  CAH  NAI  116.53  3.000
 J04  CAG  CAH  NAI  120.39  3.000
 J04  H16  CAG  CAE  120.66  3.000
 J04  H16  CAG  CAH  119.22  3.000
 J04  CAE  CAG  CAH  120.11  3.000
 J04  CAF  CAE  CAD  118.63  3.000
 J04  CAD  CAE  CAG  123.00  3.000
 J04  CAF  CAE  CAG  118.37  3.000
 J04  H17  CAD  CAC  120.27  3.000
 J04  H17  CAD  CAE  120.39  3.000
 J04  CAC  CAD  CAE  119.33  3.000
 J04  CAA  CAF  CAE  121.27  3.000
 J04  CAE  CAF  CAJ  118.09  3.000
 J04  CAA  CAF  CAJ  120.63  3.000
 J04  H18  CAA  CAB  121.82  3.000
 J04  H18  CAA  CAF  118.70  3.000
 J04  CAB  CAA  CAF  119.48  3.000
 J04  CAC  CAB  OAK  115.23  3.000
 J04  CAC  CAB  CAA  118.76  3.000
 J04  OAK  CAB  CAA  126.00  3.000
 J04  CAL  OAK  CAB  118.42  3.000
 J04  H21  CAL  H20  109.21  3.000
 J04  H21  CAL  H19  109.18  3.000
 J04  H20  CAL  H19  109.33  3.000
 J04  H21  CAL  OAK  106.27  3.000
 J04  H20  CAL  OAK  111.34  3.000
 J04  H19  CAL  OAK  111.44  3.000
 J04  OAM  CAC  CAB  116.96  3.000
 J04  OAM  CAC  CAD  120.47  3.000
 J04  CAB  CAC  CAD  122.52  3.000
 J04  SAN  OAM  CAC  117.98  3.000
 J04  NAQ  SAN  OAP  107.58  3.000
 J04  OAP  SAN  OAO  121.83  3.000
 J04  NAQ  SAN  OAO  113.68  3.000
 J04  OAP  SAN  OAM  108.72  3.000
 J04  NAQ  SAN  OAM  101.06  3.000
 J04  OAO  SAN  OAM  101.69  3.000
 J04  H23  NAQ  H22  113.18  3.000
 J04  H23  NAQ  SAN  113.95  3.000
 J04  H22  NAQ  SAN  115.13  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
 J04  CONST_01  CAX  CAS  CAT  CAU     0.00   0.0  0
 J04  CONST_02  CAX  CAW  CAV  CAU     0.00   0.0  0
 J04  CONST_03  CAW  CAV  CAU  CAT     0.00   0.0  0
 J04  CONST_04  CAW  CAX  CAS  CAT     0.00   0.0  0
 J04  CONST_05  CAS  CAT  CAU  CAV     0.00   0.0  0
 J04  CONST_06  CAS  CAX  CAW  CAV     0.00   0.0  0
 J04  CONST_07  CAA  CAF  CAJ  NAI   180.00   0.0  0
 J04  CONST_08  CAE  CAF  CAJ  NAI     0.00   0.0  0
 J04  CONST_09  CAE  CAG  CAH  NAI     0.00   0.0  0
 J04  CONST_10  CAG  CAH  NAI  CAJ     0.00   0.0  0
 J04  CONST_11  CAB  CAA  CAF  CAJ   180.00   0.0  0
 J04  CONST_12  CAG  CAE  CAF  CAJ     0.00   0.0  0
 J04  CONST_13  CAD  CAE  CAF  CAJ   180.00   0.0  0
 J04  CONST_14  CAF  CAJ  NAI  CAH     0.00   0.0  0
 J04  CONST_15  CAF  CAE  CAG  CAH     0.00   0.0  0
 J04  CONST_16  CAD  CAE  CAG  CAH   180.00   0.0  0
 J04  CONST_17  CAA  CAF  CAE  CAG   180.00   0.0  0
 J04  CONST_18  CAC  CAD  CAE  CAG   180.00   0.0  0
 J04  CONST_19  CAB  CAA  CAF  CAE     0.00   0.0  0
 J04  CONST_20  CAB  CAC  CAD  CAE     0.00   0.0  0
 J04  CONST_21  CAA  CAB  CAC  CAD     0.00   0.0  0
 J04  CONST_22  CAA  CAF  CAE  CAD     0.00   0.0  0
 J04  CONST_23  CAC  CAB  CAA  CAF     0.00   0.0  0
 J04  CONST_24  CAC  CAD  CAE  CAF     0.00   0.0  0
 J04  CONST_25  CAS  CAT  CAU  OBA   180.00   0.0  0
 J04  CONST_26  CAW  CAV  CAU  OBA   180.00   0.0  0
 J04  CONST_27  CAR  CAS  CAT  CAU   180.00   0.0  0
 J04  CONST_28  OAY  CAW  CAV  CAU   180.00   0.0  0
 J04  CONST_29  OAZ  CAV  CAU  CAT   180.00   0.0  0
 J04  CONST_30  CAX  CAW  CAV  OAZ   180.00   0.0  0
 J04  CONST_31  CAR  CAS  CAX  CAW   180.00   0.0  0
 J04  CONST_32  CAS  CAX  CAW  OAY   180.00   0.0  0
 J04  CONST_33  CAF  CAJ  NAI  CAR   180.00   0.0  0
 J04  CONST_34  CAG  CAH  NAI  CAR   180.00   0.0  0
 J04  CONST_35  OAM  CAC  CAD  CAE   180.00   0.0  0
 J04  CONST_36  OAK  CAB  CAC  CAD   180.00   0.0  0
 J04  CONST_37  OAK  CAB  CAA  CAF   180.00   0.0  0
 J04  CONST_38  OAM  CAC  CAB  CAA   180.00   0.0  0
 J04  CONST_39  H11  CAX  CAS  CAT   180.00   0.0  0
 J04  CONST_40  H4   CAT  CAU  CAV   180.00   0.0  0
 J04  CONST_41  H16  CAG  CAH  NAI   180.00   0.0  0
 J04  CONST_42  H15  CAH  NAI  CAJ   180.00   0.0  0
 J04  CONST_43  H18  CAA  CAF  CAJ     0.00   0.0  0
 J04  CONST_44  H14  CAJ  NAI  CAH   180.00   0.0  0
 J04  CONST_45  H17  CAD  CAE  CAG     0.00   0.0  0
 J04  Var_01    NAI  CAR  CAS  CAT    68.08  30.0  2
 J04  Var_02    CAJ  NAI  CAR  CAS  -114.75  30.0  2
 J04  Var_03    CAT  CAU  OBA  CBB    -4.07  30.0  2
 J04  Var_04    CAW  CAV  OAZ  CBC   -92.05  30.0  2
 J04  Var_05    CAX  CAW  OAY  CBD    -0.25  30.0  2
 J04  Var_06    CAC  CAB  OAK  CAL  -179.91  30.0  2
 J04  Var_07    OAO  SAN  OAM  CAC  -166.68  30.0  3
 J04  Var_08    H1   CBB  OBA  CAU  -176.80  30.0  3
 J04  Var_09    H5   CBC  OAZ  CAV   -60.41  30.0  3
 J04  Var_10    H8   CBD  OAY  CAW   -62.20  30.0  3
 J04  Var_11    H19  CAL  OAK  CAB   -59.60  30.0  3
 J04  Var_12    H22  NAQ  SAN  OAM    81.64  30.0  3

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
 J04  plan-1  OBA  0.020
 J04  plan-1  CAU  0.020
 J04  plan-1  CAT  0.020
 J04  plan-1  CAV  0.020
 J04  plan-1  OAZ  0.020
 J04  plan-1  CAW  0.020
 J04  plan-1  OAY  0.020
 J04  plan-1  CAX  0.020
 J04  plan-1  CAS  0.020
 J04  plan-1  CAR  0.020
 J04  plan-1  H4   0.020
 J04  plan-1  H11  0.020
 J04  plan-2  CAR  0.020
 J04  plan-2  NAI  0.020
 J04  plan-2  CAJ  0.020
 J04  plan-2  CAH  0.020
 J04  plan-2  CAG  0.020
 J04  plan-2  CAE  0.020
 J04  plan-2  CAD  0.020
 J04  plan-2  CAF  0.020
 J04  plan-2  CAA  0.020
 J04  plan-2  CAB  0.020
 J04  plan-2  OAK  0.020
 J04  plan-2  CAC  0.020
 J04  plan-2  OAM  0.020
 J04  plan-2  H14  0.020
 J04  plan-2  H15  0.020
 J04  plan-2  H16  0.020
 J04  plan-2  H17  0.020
 J04  plan-2  H18  0.020

