# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:40:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C[n+]2ccc3cc(O[S](N)(=O)=O)ccc3c2)cc(OC)c1OC
#
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
 HZY  HZY  6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium  ligand  49  28  .  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_HZY
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
 HZY  CAZ  C  CH3   0  -0.441  -5.6797   3.3958  -0.0910
 HZY  OAW  O  O2    0  -0.461  -5.7858   2.0798   0.4185
 HZY  CAN  C  CR6   0   0.349  -4.8926   1.1633   0.0182
 HZY  CAM  C  CR16  0  -0.461  -3.8340   1.4213  -0.8536
 HZY  CAO  C  CR6   0   0.177  -5.0707  -0.1225   0.5316
 HZY  OAX  O  O2    0  -0.479  -6.1160  -0.3848   1.3553
 HZY  CBA  C  CH3   0  -0.410  -5.8383  -0.1875   2.7372
 HZY  CAP  C  CR6   0   0.348  -4.1840  -1.1474   0.1804
 HZY  OAY  O  O2    0  -0.460  -4.4365  -2.3427   0.7327
 HZY  CBB  C  CH3   0  -0.441  -3.5897  -3.4290   0.4083
 HZY  CAQ  C  CR16  0  -0.441  -3.1348  -0.8886  -0.6970
 HZY  CAL  C  CR6   0   0.125  -2.9691   0.3955  -1.2007
 HZY  CAK  C  CH2   0  -0.427  -1.8239   0.6840  -2.1284
 HZY  NAI  N  NR6   1  -0.424  -0.5281   0.5369  -1.4315
 HZY  CAJ  C  CR16  0   0.087   0.3712  -0.3226  -1.8654
 HZY  CAH  C  CR16  0   0.073  -0.2992   1.3127  -0.3306
 HZY  CAG  C  CR16  0  -0.404   0.8661   1.2184   0.3523
 HZY  CAE  C  CR66  0   0.264   1.8627   0.3078  -0.0672
 HZY  CAD  C  CR16  0  -0.347   3.0888   0.1599   0.6021
 HZY  CAF  C  CR66  0  -0.028   1.5983  -0.4795  -1.2136
 HZY  CAA  C  CR16  0  -0.276   2.5574  -1.4065  -1.6768
 HZY  CAB  C  CR16  0  -0.288   3.7445  -1.5373  -1.0167
 HZY  CAC  C  CR6   0   0.371   3.9939  -0.7497   0.1261
 HZY  OAR  O  OC2   0  -0.596   5.1669  -0.9418   0.8107
 HZY  SAS  S  S     0   1.581   6.5044  -0.1317   0.3221
 HZY  OAT  O  OS    0  -0.617   7.4889  -0.6266   1.2468
 HZY  OAU  O  OS    0  -0.630   6.6338  -0.3104  -1.1028
 HZY  NAV  N  NC2   0  -0.899   6.1044   1.4072   0.6009
 HZY  H1   H  HCH3  0   0.232  -5.7833   3.4205  -1.1785
 HZY  H2   H  HCH3  0   0.264  -6.4947   3.9625   0.3518
 HZY  H3   H  HCH3  0   0.232  -4.7330   3.8666   0.1853
 HZY  H4   H  HCR6  0   0.290  -3.6748   2.4109  -1.2605
 HZY  H5   H  HCH3  0   0.223  -5.0435  -0.8498   3.0876
 HZY  H6   H  HCH3  0   0.224  -5.5532   0.8454   2.9486
 HZY  H7   H  HCH3  0   0.240  -6.7512  -0.4179   3.2832
 HZY  H8   H  HCH3  0   0.232  -3.6175  -3.6620  -0.6591
 HZY  H9   H  HCH3  0   0.231  -2.5545  -3.2423   0.7044
 HZY  H10  H  HCH3  0   0.265  -3.9633  -4.2853   0.9635
 HZY  H11  H  HCR6  0   0.282  -2.4487  -1.6729  -0.9900
 HZY  H12  H  HCH2  0   0.316  -1.8110   0.0020  -2.9764
 HZY  H13  H  HCH2  0   0.327  -1.8712   1.7008  -2.5164
 HZY  H14  H  HCR6  0   0.360   0.1237  -0.8976  -2.7471
 HZY  H15  H  HCR6  0   0.349  -1.0915   1.9892  -0.0485
 HZY  H16  H  HCR6  0   0.311   1.0202   1.8461   1.2182
 HZY  H17  H  HCR6  0   0.297   3.3025   0.7464   1.4853
 HZY  H18  H  HCR6  0   0.292   2.3467  -2.0058  -2.5522
 HZY  H19  H  HCR6  0   0.303   4.4841  -2.2514  -1.3506
 HZY  H20  H  HNC2  0   0.441   6.3393   1.7745   1.5146
 HZY  H21  H  HNC2  0   0.443   6.2657   2.0445  -0.1677

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
 HZY  CBA  OAX  single    1.423  0.020  1.423
 HZY  OAX  CAO  single    1.356  0.020  1.356
 HZY  CBB  OAY  single    1.415  0.020  1.415
 HZY  OAY  CAP  single    1.341  0.020  1.341
 HZY  CAO  CAP  aromatic  1.400  0.020  1.400
 HZY  CAO  CAN  aromatic  1.396  0.020  1.396
 HZY  CAP  CAQ  aromatic  1.392  0.020  1.392
 HZY  OAW  CAN  single    1.341  0.020  1.341
 HZY  OAW  CAZ  single    1.415  0.020  1.415
 HZY  CAN  CAM  aromatic  1.395  0.020  1.395
 HZY  CAQ  CAL  aromatic  1.389  0.020  1.389
 HZY  CAM  CAL  aromatic  1.386  0.020  1.386
 HZY  CAL  CAK  single    1.502  0.020  1.502
 HZY  CAK  NAI  single    1.479  0.020  1.479
 HZY  NAI  CAJ  aromatic  1.318  0.020  1.318
 HZY  NAI  CAH  aromatic  1.366  0.020  1.366
 HZY  CAJ  CAF  aromatic  1.398  0.020  1.398
 HZY  CAA  CAF  aromatic  1.412  0.020  1.412
 HZY  CAA  CAB  aromatic  1.365  0.020  1.365
 HZY  CAF  CAE  aromatic  1.416  0.020  1.416
 HZY  CAH  CAG  aromatic  1.354  0.020  1.354
 HZY  CAB  CAC  aromatic  1.410  0.020  1.410
 HZY  CAE  CAG  aromatic  1.414  0.020  1.414
 HZY  CAE  CAD  aromatic  1.405  0.020  1.405
 HZY  CAC  CAD  aromatic  1.369  0.020  1.369
 HZY  CAC  OAR  single    1.372  0.020  1.372
 HZY  OAR  SAS  single    1.638  0.020  1.638
 HZY  NAV  SAS  single    1.614  0.020  1.614
 HZY  OAU  SAS  double    1.442  0.020  1.442
 HZY  SAS  OAT  double    1.438  0.020  1.438
 HZY  CAZ  H1   single    0.970  0.020  1.090
 HZY  CAZ  H2   single    0.970  0.020  1.090
 HZY  CAZ  H3   single    0.970  0.020  1.090
 HZY  CAM  H4   single    0.930  0.020  1.080
 HZY  CBA  H5   single    0.970  0.020  1.090
 HZY  CBA  H6   single    0.970  0.020  1.090
 HZY  CBA  H7   single    0.970  0.020  1.090
 HZY  CBB  H8   single    0.970  0.020  1.090
 HZY  CBB  H9   single    0.970  0.020  1.090
 HZY  CBB  H10  single    0.970  0.020  1.090
 HZY  CAQ  H11  single    0.930  0.020  1.080
 HZY  CAK  H12  single    0.970  0.020  1.090
 HZY  CAK  H13  single    0.970  0.020  1.090
 HZY  CAJ  H14  single    0.930  0.020  1.080
 HZY  CAH  H15  single    0.930  0.020  1.080
 HZY  CAG  H16  single    0.930  0.020  1.080
 HZY  CAD  H17  single    0.930  0.020  1.080
 HZY  CAA  H18  single    0.930  0.020  1.080
 HZY  CAB  H19  single    0.930  0.020  1.080
 HZY  NAV  H20  single    0.890  0.020  1.040
 HZY  NAV  H21  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
 HZY  H3   CAZ  H2   108.78  3.000
 HZY  H3   CAZ  H1   108.90  3.000
 HZY  H2   CAZ  H1   108.82  3.000
 HZY  H3   CAZ  OAW  112.00  3.000
 HZY  H2   CAZ  OAW  106.38  3.000
 HZY  H1   CAZ  OAW  111.85  3.000
 HZY  CAN  OAW  CAZ  118.57  3.000
 HZY  CAO  CAN  CAM  119.80  3.000
 HZY  CAM  CAN  OAW  124.43  3.000
 HZY  CAO  CAN  OAW  115.77  3.000
 HZY  H4   CAM  CAL  119.41  3.000
 HZY  H4   CAM  CAN  121.05  3.000
 HZY  CAL  CAM  CAN  119.54  3.000
 HZY  CAP  CAO  OAX  119.92  3.000
 HZY  CAP  CAO  CAN  120.08  3.000
 HZY  OAX  CAO  CAN  119.99  3.000
 HZY  CBA  OAX  CAO  114.36  3.000
 HZY  H7   CBA  H6   108.79  3.000
 HZY  H7   CBA  H5   108.72  3.000
 HZY  H6   CBA  H5   108.74  3.000
 HZY  H7   CBA  OAX  107.11  3.000
 HZY  H6   CBA  OAX  111.72  3.000
 HZY  H5   CBA  OAX  111.68  3.000
 HZY  CAQ  CAP  OAY  124.56  3.000
 HZY  CAQ  CAP  CAO  119.97  3.000
 HZY  OAY  CAP  CAO  115.47  3.000
 HZY  CBB  OAY  CAP  118.51  3.000
 HZY  H10  CBB  H9   108.77  3.000
 HZY  H10  CBB  H8   108.80  3.000
 HZY  H9   CBB  H8   108.97  3.000
 HZY  H10  CBB  OAY  106.38  3.000
 HZY  H9   CBB  OAY  111.94  3.000
 HZY  H8   CBB  OAY  111.87  3.000
 HZY  H11  CAQ  CAL  119.73  3.000
 HZY  H11  CAQ  CAP  120.91  3.000
 HZY  CAL  CAQ  CAP  119.36  3.000
 HZY  CAK  CAL  CAQ  119.50  3.000
 HZY  CAK  CAL  CAM  119.24  3.000
 HZY  CAQ  CAL  CAM  121.26  3.000
 HZY  H13  CAK  H12  107.94  3.000
 HZY  H13  CAK  NAI  107.38  3.000
 HZY  H12  CAK  NAI  107.13  3.000
 HZY  H13  CAK  CAL  111.48  3.000
 HZY  H12  CAK  CAL  111.71  3.000
 HZY  NAI  CAK  CAL  110.98  3.000
 HZY  CAH  NAI  CAJ  121.43  3.000
 HZY  CAH  NAI  CAK  118.05  3.000
 HZY  CAJ  NAI  CAK  120.52  3.000
 HZY  H14  CAJ  CAF  121.42  3.000
 HZY  H14  CAJ  NAI  117.34  3.000
 HZY  CAF  CAJ  NAI  121.24  3.000
 HZY  H15  CAH  CAG  122.93  3.000
 HZY  H15  CAH  NAI  116.33  3.000
 HZY  CAG  CAH  NAI  120.74  3.000
 HZY  H16  CAG  CAE  120.76  3.000
 HZY  H16  CAG  CAH  119.11  3.000
 HZY  CAE  CAG  CAH  120.13  3.000
 HZY  CAF  CAE  CAD  119.36  3.000
 HZY  CAD  CAE  CAG  122.80  3.000
 HZY  CAF  CAE  CAG  117.83  3.000
 HZY  H17  CAD  CAC  120.92  3.000
 HZY  H17  CAD  CAE  120.30  3.000
 HZY  CAC  CAD  CAE  118.78  3.000
 HZY  CAA  CAF  CAE  120.26  3.000
 HZY  CAE  CAF  CAJ  118.62  3.000
 HZY  CAA  CAF  CAJ  121.12  3.000
 HZY  H18  CAA  CAB  120.52  3.000
 HZY  H18  CAA  CAF  119.80  3.000
 HZY  CAB  CAA  CAF  119.68  3.000
 HZY  H19  CAB  CAC  119.88  3.000
 HZY  H19  CAB  CAA  120.61  3.000
 HZY  CAC  CAB  CAA  119.50  3.000
 HZY  OAR  CAC  CAB  118.53  3.000
 HZY  OAR  CAC  CAD  119.01  3.000
 HZY  CAB  CAC  CAD  122.41  3.000
 HZY  SAS  OAR  CAC  118.69  3.000
 HZY  NAV  SAS  OAU  108.12  3.000
 HZY  OAU  SAS  OAT  122.09  3.000
 HZY  NAV  SAS  OAT  112.74  3.000
 HZY  OAT  SAS  OAR  101.36  3.000
 HZY  OAU  SAS  OAR  107.86  3.000
 HZY  NAV  SAS  OAR  102.57  3.000
 HZY  H21  NAV  H20  114.85  3.000
 HZY  H21  NAV  SAS  115.47  3.000
 HZY  H20  NAV  SAS  116.37  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
 HZY  CONST_01  CAQ  CAP  CAO  CAN     0.00   0.0  0
 HZY  CONST_02  CAQ  CAL  CAM  CAN     0.00   0.0  0
 HZY  CONST_03  CAP  CAO  CAN  CAM     0.00   0.0  0
 HZY  CONST_04  CAP  CAQ  CAL  CAM     0.00   0.0  0
 HZY  CONST_05  CAL  CAQ  CAP  CAO     0.00   0.0  0
 HZY  CONST_06  CAL  CAM  CAN  CAO     0.00   0.0  0
 HZY  CONST_07  CAA  CAF  CAJ  NAI   180.00   0.0  0
 HZY  CONST_08  CAE  CAF  CAJ  NAI     0.00   0.0  0
 HZY  CONST_09  CAE  CAG  CAH  NAI     0.00   0.0  0
 HZY  CONST_10  CAG  CAH  NAI  CAJ     0.00   0.0  0
 HZY  CONST_11  CAB  CAA  CAF  CAJ   180.00   0.0  0
 HZY  CONST_12  CAG  CAE  CAF  CAJ     0.00   0.0  0
 HZY  CONST_13  CAD  CAE  CAF  CAJ   180.00   0.0  0
 HZY  CONST_14  CAF  CAJ  NAI  CAH     0.00   0.0  0
 HZY  CONST_15  CAF  CAE  CAG  CAH     0.00   0.0  0
 HZY  CONST_16  CAD  CAE  CAG  CAH   180.00   0.0  0
 HZY  CONST_17  CAA  CAF  CAE  CAG   180.00   0.0  0
 HZY  CONST_18  CAC  CAD  CAE  CAG   180.00   0.0  0
 HZY  CONST_19  CAB  CAA  CAF  CAE     0.00   0.0  0
 HZY  CONST_20  CAB  CAC  CAD  CAE     0.00   0.0  0
 HZY  CONST_21  CAA  CAF  CAE  CAD     0.00   0.0  0
 HZY  CONST_22  CAA  CAB  CAC  CAD     0.00   0.0  0
 HZY  CONST_23  CAC  CAB  CAA  CAF     0.00   0.0  0
 HZY  CONST_24  CAC  CAD  CAE  CAF     0.00   0.0  0
 HZY  CONST_25  CAP  CAO  CAN  OAW   180.00   0.0  0
 HZY  CONST_26  CAL  CAM  CAN  OAW   180.00   0.0  0
 HZY  CONST_27  OAY  CAP  CAO  CAN   180.00   0.0  0
 HZY  CONST_28  CAK  CAL  CAM  CAN   180.00   0.0  0
 HZY  CONST_29  OAX  CAO  CAN  CAM   180.00   0.0  0
 HZY  CONST_30  CAQ  CAP  CAO  OAX   180.00   0.0  0
 HZY  CONST_31  CAK  CAL  CAQ  CAP   180.00   0.0  0
 HZY  CONST_32  CAL  CAQ  CAP  OAY   180.00   0.0  0
 HZY  CONST_33  CAF  CAJ  NAI  CAK   180.00   0.0  0
 HZY  CONST_34  CAG  CAH  NAI  CAK   180.00   0.0  0
 HZY  CONST_35  OAR  CAC  CAD  CAE   180.00   0.0  0
 HZY  CONST_36  OAR  CAC  CAB  CAA   180.00   0.0  0
 HZY  CONST_37  H11  CAQ  CAL  CAM   180.00   0.0  0
 HZY  CONST_38  H4   CAM  CAN  CAO   180.00   0.0  0
 HZY  CONST_39  H16  CAG  CAH  NAI   180.00   0.0  0
 HZY  CONST_40  H15  CAH  NAI  CAJ   180.00   0.0  0
 HZY  CONST_41  H18  CAA  CAF  CAJ     0.00   0.0  0
 HZY  CONST_42  H14  CAJ  NAI  CAH   180.00   0.0  0
 HZY  CONST_43  H17  CAD  CAE  CAG     0.00   0.0  0
 HZY  CONST_44  H19  CAB  CAC  CAD   180.00   0.0  0
 HZY  Var_01    NAI  CAK  CAL  CAM   113.71  30.0  2
 HZY  Var_02    CAJ  NAI  CAK  CAL   121.22  30.0  2
 HZY  Var_03    CAO  CAN  OAW  CAZ  -178.52  30.0  2
 HZY  Var_04    CAP  CAO  OAX  CBA    91.14  30.0  2
 HZY  Var_05    CAQ  CAP  OAY  CBB    -0.22  30.0  2
 HZY  Var_06    NAV  SAS  OAR  CAC    64.86  30.0  3
 HZY  Var_07    H1   CAZ  OAW  CAN    60.89  30.0  3
 HZY  Var_08    H5   CBA  OAX  CAO   -61.73  30.0  3
 HZY  Var_09    H8   CBB  OAY  CAP   -61.81  30.0  3
 HZY  Var_10    H20  NAV  SAS  OAR    90.20  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
 HZY  plan-1  OAW  0.020
 HZY  plan-1  CAN  0.020
 HZY  plan-1  CAM  0.020
 HZY  plan-1  CAO  0.020
 HZY  plan-1  OAX  0.020
 HZY  plan-1  CAP  0.020
 HZY  plan-1  OAY  0.020
 HZY  plan-1  CAQ  0.020
 HZY  plan-1  CAL  0.020
 HZY  plan-1  CAK  0.020
 HZY  plan-1  H4   0.020
 HZY  plan-1  H11  0.020
 HZY  plan-2  CAK  0.020
 HZY  plan-2  NAI  0.020
 HZY  plan-2  CAJ  0.020
 HZY  plan-2  CAH  0.020
 HZY  plan-2  CAG  0.020
 HZY  plan-2  CAE  0.020
 HZY  plan-2  CAD  0.020
 HZY  plan-2  CAF  0.020
 HZY  plan-2  CAA  0.020
 HZY  plan-2  CAB  0.020
 HZY  plan-2  CAC  0.020
 HZY  plan-2  OAR  0.020
 HZY  plan-2  H14  0.020
 HZY  plan-2  H15  0.020
 HZY  plan-2  H16  0.020
 HZY  plan-2  H17  0.020
 HZY  plan-2  H18  0.020
 HZY  plan-2  H19  0.020

