# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:25:49 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CN2CCc3cc(O[S](N)(=O)=O)c(OC)cc3C2)c1
#
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
 MS5  MS5  '7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate'  ligand  48  26  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MS5
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
 MS5  OAE   O  OS    0  -0.635   5.2438  -1.4685  -0.6476
 MS5  SAZ   S  S     0   1.560   5.4294  -0.2329   0.0731
 MS5  OAD   O  OS    0  -0.632   6.5894  -0.0058   0.8944
 MS5  NAC   N  NC2   0  -0.888   5.2956   0.9752  -0.9985
 MS5  OAR   O  OC2   0  -0.587   4.2119  -0.0755   1.1472
 MS5  CAX   C  CR6   0   0.222   2.9124  -0.1699   0.6781
 MS5  CAJ   C  CR16  0  -0.332   2.3144  -1.4012   0.5234
 MS5  CAW   C  CR6   0   0.351   2.2105   1.0144   0.4198
 MS5  OAQ   O  O2    0  -0.467   2.8713   2.1651   0.6199
 MS5  CAB   C  CH3   0  -0.441   2.1899   3.3821   0.3768
 MS5  CAK   C  CR16  0  -0.428   0.8947   0.9096  -0.0075
 MS5  CAV   C  CR6   0   0.058   0.2873  -0.3353  -0.1696
 MS5  CAO   C  CH2   0  -0.298  -1.1328  -0.3850  -0.6638
 MS5  CAU   C  CR6   0   0.042   0.9924  -1.5029   0.0968
 MS5  CAL   C  CH2   0  -0.493   0.3354  -2.8450  -0.0686
 MS5  CAM   C  CH2   0  -0.298  -0.9086  -2.7439  -0.9323
 MS5  NAY   N  NT    0  -0.425  -1.7546  -1.6727  -0.4406
 MS5  CAN   C  CH2   0  -0.330  -3.0877  -1.7116  -1.0022
 MS5  CAS   C  CR6   0   0.103  -4.0493  -0.8181  -0.2611
 MS5  CAI   C  CR16  0  -0.409  -4.9263  -0.0070  -0.9608
 MS5  CAG   C  CR16  0  -0.307  -4.0875  -0.8251   1.1346
 MS5  CAF   C  CR16  0  -0.229  -5.0030  -0.0284   1.7971
 MS5  CAH   C  CR16  0  -0.397  -5.8940   0.7843   1.1003
 MS5  CAT   C  CR6   0   0.398  -5.8555   0.7938  -0.2901
 MS5  OAP   O  O2    0  -0.474  -6.6629   1.5399  -1.0700
 MS5  CAA   C  CH3   0  -0.436  -7.6227   2.3698  -0.4484
 MS5  HAC1  H  HNC2  0   0.432   4.5851   0.8515  -1.7095
 MS5  HAC2  H  HNC2  0   0.430   5.3086   1.9091  -0.6058
 MS5  HAJ   H  HCR6  0   0.268   2.8804  -2.2975   0.7465
 MS5  HAK   H  HCR6  0   0.281   0.3169   1.8009  -0.2186
 MS5  HAB1  H  HCH3  0   0.265   2.8952   4.1774   0.6024
 MS5  HAB2  H  HCH3  0   0.233   1.8772   3.4720  -0.6664
 MS5  HAB3  H  HCH3  0   0.234   1.3139   3.4919   1.0206
 MS5  HAO1  H  HCH2  0   0.257  -1.7141   0.3896  -0.1581
 MS5  HAO2  H  HCH2  0   0.219  -1.1396  -0.1204  -1.7376
 MS5  HAL1  H  HCH2  0   0.246   1.0364  -3.5564  -0.5106
 MS5  HAL2  H  HCH2  0   0.247   0.0607  -3.2446   0.9122
 MS5  HAM1  H  HCH2  0   0.202  -0.6248  -2.5925  -1.9877
 MS5  HAM2  H  HCH2  0   0.245  -1.4641  -3.6824  -0.8865
 MS5  HAN1  H  HCH2  0   0.215  -3.0945  -1.4482  -2.0735
 MS5  HAN2  H  HCH2  0   0.258  -3.4470  -2.7428  -0.9367
 MS5  HAI   H  HCR6  0   0.253  -4.8971   0.0149  -2.0447
 MS5  HAG   H  HCR6  0   0.242  -3.3944  -1.4444   1.6888
 MS5  HAF   H  HCR6  0   0.255  -5.0358  -0.0308   2.8794
 MS5  HAH   H  HCR6  0   0.275  -6.5966   1.3919   1.6541
 MS5  HAA1  H  HCH3  0   0.258  -8.1635   2.8706  -1.2477
 MS5  HAA2  H  HCH3  0   0.227  -8.3346   1.7957   0.1505
 MS5  HAA3  H  HCH3  0   0.227  -7.1579   3.1264   0.1890

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
 MS5  OAE  SAZ   deloc     1.442  0.020  1.442
 MS5  SAZ  OAD   deloc     1.439  0.020  1.439
 MS5  SAZ  NAC   single    1.620  0.020  1.620
 MS5  SAZ  OAR   single    1.631  0.020  1.631
 MS5  OAR  CAX   single    1.385  0.020  1.385
 MS5  CAX  CAJ   aromatic  1.378  0.020  1.378
 MS5  CAX  CAW   aromatic  1.401  0.020  1.401
 MS5  CAJ  CAU   aromatic  1.393  0.020  1.393
 MS5  CAW  OAQ   single    1.342  0.020  1.342
 MS5  CAW  CAK   aromatic  1.387  0.020  1.387
 MS5  OAQ  CAB   single    1.416  0.020  1.416
 MS5  CAK  CAV   aromatic  1.395  0.020  1.395
 MS5  CAV  CAO   single    1.504  0.020  1.504
 MS5  CAV  CAU   aromatic  1.390  0.020  1.390
 MS5  CAO  NAY   single    1.447  0.020  1.447
 MS5  CAU  CAL   single    1.503  0.020  1.503
 MS5  CAL  CAM   single    1.518  0.020  1.518
 MS5  CAM  NAY   single    1.451  0.020  1.451
 MS5  NAY  CAN   single    1.447  0.020  1.447
 MS5  CAN  CAS   single    1.507  0.020  1.507
 MS5  CAS  CAI   aromatic  1.384  0.020  1.384
 MS5  CAS  CAG   aromatic  1.396  0.020  1.396
 MS5  CAI  CAT   aromatic  1.398  0.020  1.398
 MS5  CAG  CAF   aromatic  1.383  0.020  1.383
 MS5  CAF  CAH   aromatic  1.393  0.020  1.393
 MS5  CAH  CAT   aromatic  1.391  0.020  1.391
 MS5  CAT  OAP   single    1.348  0.020  1.348
 MS5  OAP  CAA   single    1.413  0.020  1.413
 MS5  NAC  HAC1  single    0.890  0.020  1.040
 MS5  NAC  HAC2  single    0.890  0.020  1.040
 MS5  CAJ  HAJ   single    0.930  0.020  1.080
 MS5  CAK  HAK   single    0.930  0.020  1.080
 MS5  CAB  HAB1  single    0.970  0.020  1.090
 MS5  CAB  HAB2  single    0.970  0.020  1.090
 MS5  CAB  HAB3  single    0.970  0.020  1.090
 MS5  CAO  HAO1  single    0.970  0.020  1.090
 MS5  CAO  HAO2  single    0.970  0.020  1.090
 MS5  CAL  HAL1  single    0.970  0.020  1.090
 MS5  CAL  HAL2  single    0.970  0.020  1.090
 MS5  CAM  HAM1  single    0.970  0.020  1.090
 MS5  CAM  HAM2  single    0.970  0.020  1.090
 MS5  CAN  HAN1  single    0.970  0.020  1.090
 MS5  CAN  HAN2  single    0.970  0.020  1.090
 MS5  CAI  HAI   single    0.930  0.020  1.080
 MS5  CAG  HAG   single    0.930  0.020  1.080
 MS5  CAF  HAF   single    0.930  0.020  1.080
 MS5  CAH  HAH   single    0.930  0.020  1.080
 MS5  CAA  HAA1  single    0.970  0.020  1.090
 MS5  CAA  HAA2  single    0.970  0.020  1.090
 MS5  CAA  HAA3  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
 MS5  OAR   SAZ  NAC   107.57  3.000
 MS5  OAR   SAZ  OAD   102.16  3.000
 MS5  NAC   SAZ  OAD   109.04  3.000
 MS5  OAR   SAZ  OAE   108.40  3.000
 MS5  NAC   SAZ  OAE   107.31  3.000
 MS5  OAD   SAZ  OAE   121.60  3.000
 MS5  HAC2  NAC  HAC1  113.18  3.000
 MS5  HAC2  NAC  SAZ   115.46  3.000
 MS5  HAC1  NAC  SAZ   115.54  3.000
 MS5  CAX   OAR  SAZ   118.08  3.000
 MS5  CAW   CAX  CAJ   121.17  3.000
 MS5  CAW   CAX  OAR   118.36  3.000
 MS5  CAJ   CAX  OAR   120.42  3.000
 MS5  HAJ   CAJ  CAU   119.91  3.000
 MS5  HAJ   CAJ  CAX   119.31  3.000
 MS5  CAU   CAJ  CAX   120.78  3.000
 MS5  CAK   CAW  OAQ   125.29  3.000
 MS5  CAK   CAW  CAX   117.91  3.000
 MS5  OAQ   CAW  CAX   116.79  3.000
 MS5  CAB   OAQ  CAW   118.32  3.000
 MS5  HAB3  CAB  HAB2  108.96  3.000
 MS5  HAB3  CAB  HAB1  108.93  3.000
 MS5  HAB2  CAB  HAB1  108.89  3.000
 MS5  HAB3  CAB  OAQ   111.78  3.000
 MS5  HAB2  CAB  OAQ   111.86  3.000
 MS5  HAB1  CAB  OAQ   106.32  3.000
 MS5  HAK   CAK  CAV   118.67  3.000
 MS5  HAK   CAK  CAW   120.25  3.000
 MS5  CAV   CAK  CAW   121.08  3.000
 MS5  CAU   CAV  CAO   120.94  3.000
 MS5  CAU   CAV  CAK   120.45  3.000
 MS5  CAO   CAV  CAK   118.60  3.000
 MS5  HAO2  CAO  HAO1  106.05  3.000
 MS5  HAO2  CAO  NAY   111.10  3.000
 MS5  HAO1  CAO  NAY   109.32  3.000
 MS5  HAO2  CAO  CAV   108.47  3.000
 MS5  HAO1  CAO  CAV   109.08  3.000
 MS5  NAY   CAO  CAV   112.60  3.000
 MS5  CAL   CAU  CAV   120.48  3.000
 MS5  CAL   CAU  CAJ   120.91  3.000
 MS5  CAV   CAU  CAJ   118.61  3.000
 MS5  HAL2  CAL  HAL1  106.62  3.000
 MS5  HAL2  CAL  CAM   109.19  3.000
 MS5  HAL1  CAL  CAM   109.82  3.000
 MS5  HAL2  CAL  CAU   109.70  3.000
 MS5  HAL1  CAL  CAU   110.21  3.000
 MS5  CAM   CAL  CAU   111.18  3.000
 MS5  HAM2  CAM  HAM1  106.80  3.000
 MS5  HAM2  CAM  NAY   108.89  3.000
 MS5  HAM1  CAM  NAY   111.90  3.000
 MS5  HAM2  CAM  CAL   109.63  3.000
 MS5  HAM1  CAM  CAL   110.04  3.000
 MS5  NAY   CAM  CAL   109.52  3.000
 MS5  CAN   NAY  CAM   112.69  3.000
 MS5  CAN   NAY  CAO   111.09  3.000
 MS5  CAM   NAY  CAO   110.74  3.000
 MS5  HAN2  CAN  HAN1  106.33  3.000
 MS5  HAN2  CAN  CAS   108.65  3.000
 MS5  HAN1  CAN  CAS   109.39  3.000
 MS5  HAN2  CAN  NAY   107.74  3.000
 MS5  HAN1  CAN  NAY   112.10  3.000
 MS5  CAS   CAN  NAY   112.39  3.000
 MS5  CAG   CAS  CAI   119.40  3.000
 MS5  CAG   CAS  CAN   120.39  3.000
 MS5  CAI   CAS  CAN   120.19  3.000
 MS5  HAI   CAI  CAT   119.06  3.000
 MS5  HAI   CAI  CAS   120.00  3.000
 MS5  CAT   CAI  CAS   120.94  3.000
 MS5  HAG   CAG  CAF   120.56  3.000
 MS5  HAG   CAG  CAS   119.82  3.000
 MS5  CAF   CAG  CAS   119.61  3.000
 MS5  HAF   CAF  CAH   118.81  3.000
 MS5  HAF   CAF  CAG   119.84  3.000
 MS5  CAH   CAF  CAG   121.34  3.000
 MS5  HAH   CAH  CAT   121.73  3.000
 MS5  HAH   CAH  CAF   119.16  3.000
 MS5  CAT   CAH  CAF   119.10  3.000
 MS5  OAP   CAT  CAH   124.45  3.000
 MS5  OAP   CAT  CAI   115.95  3.000
 MS5  CAH   CAT  CAI   119.60  3.000
 MS5  CAA   OAP  CAT   118.52  3.000
 MS5  HAA3  CAA  HAA2  108.72  3.000
 MS5  HAA3  CAA  HAA1  108.74  3.000
 MS5  HAA2  CAA  HAA1  108.71  3.000
 MS5  HAA3  CAA  OAP   111.98  3.000
 MS5  HAA2  CAA  OAP   112.02  3.000
 MS5  HAA1  CAA  OAP   106.56  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
 MS5  CONST_01  CAV   CAU  CAJ  CAX     0.00   0.0  0
 MS5  CONST_02  CAV   CAK  CAW  CAX     0.00   0.0  0
 MS5  CONST_03  CAK   CAW  CAX  CAJ     0.00   0.0  0
 MS5  CONST_04  CAK   CAV  CAU  CAJ     0.00   0.0  0
 MS5  CONST_05  CAU   CAJ  CAX  CAW     0.00   0.0  0
 MS5  CONST_06  CAU   CAV  CAK  CAW     0.00   0.0  0
 MS5  CONST_07  CAH   CAT  CAI  CAS     0.00   0.0  0
 MS5  CONST_08  CAH   CAF  CAG  CAS     0.00   0.0  0
 MS5  CONST_09  CAF   CAG  CAS  CAI     0.00   0.0  0
 MS5  CONST_10  CAF   CAH  CAT  CAI     0.00   0.0  0
 MS5  CONST_11  CAT   CAI  CAS  CAG     0.00   0.0  0
 MS5  CONST_12  CAT   CAH  CAF  CAG     0.00   0.0  0
 MS5  CONST_13  CAU   CAJ  CAX  OAR   180.00   0.0  0
 MS5  CONST_14  CAK   CAW  CAX  OAR   180.00   0.0  0
 MS5  CONST_15  OAQ   CAW  CAX  CAJ   180.00   0.0  0
 MS5  CONST_16  CAV   CAK  CAW  OAQ   180.00   0.0  0
 MS5  CONST_17  CAT   CAI  CAS  CAN   180.00   0.0  0
 MS5  CONST_18  CAF   CAG  CAS  CAN   180.00   0.0  0
 MS5  CONST_19  OAP   CAT  CAI  CAS   180.00   0.0  0
 MS5  CONST_20  OAP   CAT  CAH  CAF   180.00   0.0  0
 MS5  CONST_21  HAK   CAK  CAW  CAX   180.00   0.0  0
 MS5  CONST_22  HAJ   CAJ  CAX  CAW   180.00   0.0  0
 MS5  CONST_23  HAF   CAF  CAG  CAS   180.00   0.0  0
 MS5  CONST_24  HAG   CAG  CAS  CAI   180.00   0.0  0
 MS5  CONST_25  HAH   CAH  CAT  CAI   180.00   0.0  0
 MS5  CONST_26  HAI   CAI  CAS  CAG   180.00   0.0  0
 MS5  Var_01    CAM   CAL  CAU  CAJ  -162.20  30.0  1
 MS5  Var_02    NAY   CAO  CAV  CAK  -164.07  30.0  1
 MS5  Var_03    CAM   NAY  CAO  CAV   -50.37  30.0  1
 MS5  Var_04    CAL   CAM  NAY  CAO    68.48  30.0  1
 MS5  Var_05    NAY   CAM  CAL  CAU   -50.22  30.0  1
 MS5  Var_06    CAS   CAN  NAY  CAO   -68.62  30.0  3
 MS5  Var_07    CAI   CAS  CAN  NAY   135.75  30.0  2
 MS5  Var_08    CAJ   CAX  OAR  SAZ    84.38  30.0  2
 MS5  Var_09    CAK   CAW  OAQ  CAB    -0.22  30.0  2
 MS5  Var_10    HAB1  CAB  OAQ  CAW   179.72  30.0  3
 MS5  Var_11    HAA1  CAA  OAP  CAT  -179.63  30.0  3
 MS5  Var_12    HAC1  NAC  SAZ  OAE    38.52  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
 MS5  plan-1  CAN  0.020
 MS5  plan-1  CAS  0.020
 MS5  plan-1  CAI  0.020
 MS5  plan-1  CAG  0.020
 MS5  plan-1  CAF  0.020
 MS5  plan-1  CAH  0.020
 MS5  plan-1  CAT  0.020
 MS5  plan-1  OAP  0.020
 MS5  plan-1  HAI  0.020
 MS5  plan-1  HAG  0.020
 MS5  plan-1  HAF  0.020
 MS5  plan-1  HAH  0.020
 MS5  plan-2  OAR  0.020
 MS5  plan-2  CAX  0.020
 MS5  plan-2  CAJ  0.020
 MS5  plan-2  CAW  0.020
 MS5  plan-2  OAQ  0.020
 MS5  plan-2  CAK  0.020
 MS5  plan-2  CAV  0.020
 MS5  plan-2  CAO  0.020
 MS5  plan-2  CAU  0.020
 MS5  plan-2  CAL  0.020
 MS5  plan-2  HAJ  0.020
 MS5  plan-2  HAK  0.020

