# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:53:43 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)O[C@@H]2CO[C@@]3(CO[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
#
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
 TOR  TOR  '[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate (non-preferred name)'  ligand  43  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TOR
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
 TOR  CAT   C  CH3   0  -0.665   0.9789   3.4715   0.5954
 TOR  CAU   C  CR5   0   0.456   0.0549   2.5015  -0.1244
 TOR  CAV   C  CH3   0  -0.671  -1.1406   3.2139  -0.7286
 TOR  OAR   O  O     0  -0.514  -0.3718   1.5047   0.7888
 TOR  OAQ   O  O     0  -0.503   0.7333   1.8042  -1.1572
 TOR  CAK   C  CR15  0  -0.088   1.0696   0.5110  -0.7219
 TOR  CAG   C  CH1   0   0.007   2.5352   0.4090  -0.2381
 TOR  OAF   O  O2    0  -0.517   3.3075  -0.3545  -1.1357
 TOR  CAE   C  CT    0   0.472   3.5406  -1.6517  -0.5918
 TOR  CAD   C  CH3   0  -0.673   5.0384  -1.8472  -0.4122
 TOR  CAJ   C  CH3   0  -0.670   2.9286  -2.7138  -1.4861
 TOR  OAA   O  O2    0  -0.505   2.8731  -1.6667   0.6487
 TOR  CAB   C  CH1   0  -0.037   2.7314  -0.3327   1.0808
 TOR  CAC   C  CH2   0  -0.241   1.5685  -0.2121   2.0297
 TOR  OAH   O  O2    0  -0.486   0.3580  -0.5684   1.3969
 TOR  CAL   C  CR5   0   0.469  -0.0188   0.2265   0.3357
 TOR  CAM   C  CH2   0  -0.201  -1.2055  -0.4694  -0.3214
 TOR  OAN   O  OC2   0  -0.579  -2.2567  -0.5340   0.6471
 TOR  SAO   S  S     0   1.570  -3.7720  -0.4053   0.1738
 TOR  OAS   O  OS    0  -0.635  -4.5092  -0.5624   1.4053
 TOR  OAI   O  OS    0  -0.647  -3.9603   0.7846  -0.6251
 TOR  NAP   N  NC2   0  -0.894  -3.8952  -1.6811  -0.8452
 TOR  HAT   H  HCH3  0   0.242   0.4417   3.9871   1.3916
 TOR  HATA  H  HCH3  0   0.233   1.8345   2.9632   1.0414
 TOR  HATB  H  HCH3  0   0.240   1.3544   4.2250  -0.0965
 TOR  HAV   H  HCH3  0   0.237  -0.8122   3.9519  -1.4604
 TOR  HAVA  H  HCH3  0   0.244  -1.8147   2.5152  -1.2232
 TOR  HAVB  H  HCH3  0   0.237  -1.7015   3.7383   0.0445
 TOR  HAK   H  HCR5  0   0.279   0.9559  -0.1663  -1.5746
 TOR  HAG   H  HCH1  0   0.271   2.9548   1.4168  -0.1844
 TOR  HAD   H  HCH3  0   0.240   5.4560  -1.1186   0.2846
 TOR  HADA  H  HCH3  0   0.232   5.2494  -2.8458  -0.0292
 TOR  HADB  H  HCH3  0   0.236   5.5589  -1.7387  -1.3639
 TOR  HAJ   H  HCH3  0   0.237   3.3774  -2.6810  -2.4784
 TOR  HAJA  H  HCH3  0   0.237   3.1021  -3.7087  -1.0757
 TOR  HAJB  H  HCH3  0   0.234   1.8522  -2.5684  -1.5886
 TOR  HAB   H  HCH1  0   0.255   3.6367   0.0302   1.5859
 TOR  HAC   H  HCH2  0   0.270   1.6885  -0.8914   2.8737
 TOR  HACA  H  HCH2  0   0.238   1.5346   0.8047   2.4339
 TOR  HAM   H  HCH2  0   0.265  -1.5112   0.0839  -1.2122
 TOR  HAMA  H  HCH2  0   0.269  -0.9350  -1.4826  -0.6231
 TOR  HNAP  H  HNC2  0   0.425  -3.9557  -2.5761  -0.3712
 TOR  HNAA  H  HNC2  0   0.431  -4.6463  -1.5681  -1.5170

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
 TOR  CAT  CAU   single  1.521  0.020  1.521
 TOR  CAU  CAV   single  1.517  0.020  1.517
 TOR  CAU  OAR   single  1.418  0.020  1.418
 TOR  CAU  OAQ   single  1.419  0.020  1.419
 TOR  OAR  CAL   single  1.401  0.020  1.401
 TOR  OAQ  CAK   single  1.405  0.020  1.405
 TOR  CAK  CAG   single  1.547  0.020  1.547
 TOR  CAK  CAL   single  1.544  0.020  1.544
 TOR  CAG  OAF   single  1.409  0.020  1.409
 TOR  CAG  CAB   single  1.526  0.020  1.526
 TOR  OAF  CAE   single  1.426  0.020  1.426
 TOR  CAE  CAD   single  1.521  0.020  1.521
 TOR  CAE  CAJ   single  1.517  0.020  1.517
 TOR  CAE  OAA   single  1.409  0.020  1.409
 TOR  OAA  CAB   single  1.409  0.020  1.409
 TOR  CAB  CAC   single  1.506  0.020  1.506
 TOR  CAC  OAH   single  1.412  0.020  1.412
 TOR  OAH  CAL   single  1.378  0.020  1.378
 TOR  CAL  CAM   single  1.524  0.020  1.524
 TOR  CAM  OAN   single  1.431  0.020  1.431
 TOR  OAN  SAO   single  1.593  0.020  1.593
 TOR  SAO  OAS   deloc   1.444  0.020  1.444
 TOR  SAO  OAI   deloc   1.445  0.020  1.445
 TOR  SAO  NAP   single  1.637  0.020  1.637
 TOR  CAT  HAT   single  0.970  0.020  1.090
 TOR  CAT  HATA  single  0.970  0.020  1.090
 TOR  CAT  HATB  single  0.970  0.020  1.090
 TOR  CAV  HAV   single  0.970  0.020  1.090
 TOR  CAV  HAVA  single  0.970  0.020  1.090
 TOR  CAV  HAVB  single  0.970  0.020  1.090
 TOR  CAK  HAK   single  0.970  0.020  1.090
 TOR  CAG  HAG   single  0.970  0.020  1.090
 TOR  CAD  HAD   single  0.970  0.020  1.090
 TOR  CAD  HADA  single  0.970  0.020  1.090
 TOR  CAD  HADB  single  0.970  0.020  1.090
 TOR  CAJ  HAJ   single  0.970  0.020  1.090
 TOR  CAJ  HAJA  single  0.970  0.020  1.090
 TOR  CAJ  HAJB  single  0.970  0.020  1.090
 TOR  CAB  HAB   single  0.970  0.020  1.090
 TOR  CAC  HAC   single  0.970  0.020  1.090
 TOR  CAC  HACA  single  0.970  0.020  1.090
 TOR  CAM  HAM   single  0.970  0.020  1.090
 TOR  CAM  HAMA  single  0.970  0.020  1.090
 TOR  NAP  HNAP  single  0.890  0.020  1.040
 TOR  NAP  HNAA  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
 TOR  HATB  CAT  HATA  108.15  3.000
 TOR  HATB  CAT  HAT   107.85  3.000
 TOR  HATA  CAT  HAT   107.96  3.000
 TOR  HATB  CAT  CAU   110.48  3.000
 TOR  HATA  CAT  CAU   111.90  3.000
 TOR  HAT   CAT  CAU   110.36  3.000
 TOR  OAQ   CAU  OAR   105.50  3.000
 TOR  OAQ   CAU  CAV   108.52  3.000
 TOR  OAR   CAU  CAV   110.45  3.000
 TOR  OAQ   CAU  CAT   111.56  3.000
 TOR  OAR   CAU  CAT   109.06  3.000
 TOR  CAV   CAU  CAT   111.58  3.000
 TOR  HAVB  CAV  HAVA  108.19  3.000
 TOR  HAVB  CAV  HAV   107.79  3.000
 TOR  HAVA  CAV  HAV   108.41  3.000
 TOR  HAVB  CAV  CAU   110.43  3.000
 TOR  HAVA  CAV  CAU   111.54  3.000
 TOR  HAV   CAV  CAU   110.36  3.000
 TOR  CAL   OAR  CAU   110.93  3.000
 TOR  CAK   OAQ  CAU   109.95  3.000
 TOR  HAK   CAK  CAL   110.26  3.000
 TOR  HAK   CAK  CAG   107.53  3.000
 TOR  CAL   CAK  CAG   116.21  3.000
 TOR  HAK   CAK  OAQ   107.64  3.000
 TOR  CAL   CAK  OAQ   102.30  3.000
 TOR  CAG   CAK  OAQ   112.60  3.000
 TOR  HAG   CAG  CAB   110.88  3.000
 TOR  HAG   CAG  OAF   108.70  3.000
 TOR  CAB   CAG  OAF   102.52  3.000
 TOR  HAG   CAG  CAK   108.57  3.000
 TOR  CAB   CAG  CAK   115.10  3.000
 TOR  OAF   CAG  CAK   110.85  3.000
 TOR  CAE   OAF  CAG   109.86  3.000
 TOR  OAA   CAE  CAJ   108.69  3.000
 TOR  OAA   CAE  CAD   111.18  3.000
 TOR  CAJ   CAE  CAD   112.13  3.000
 TOR  OAA   CAE  OAF   105.55  3.000
 TOR  CAJ   CAE  OAF   110.25  3.000
 TOR  CAD   CAE  OAF   108.84  3.000
 TOR  HADB  CAD  HADA  107.79  3.000
 TOR  HADB  CAD  HAD   107.95  3.000
 TOR  HADA  CAD  HAD   108.25  3.000
 TOR  HADB  CAD  CAE   110.75  3.000
 TOR  HADA  CAD  CAE   110.47  3.000
 TOR  HAD   CAD  CAE   111.49  3.000
 TOR  HAJB  CAJ  HAJA  108.31  3.000
 TOR  HAJB  CAJ  HAJ   108.47  3.000
 TOR  HAJA  CAJ  HAJ   107.74  3.000
 TOR  HAJB  CAJ  CAE   111.10  3.000
 TOR  HAJA  CAJ  CAE   110.66  3.000
 TOR  HAJ   CAJ  CAE   110.46  3.000
 TOR  CAB   OAA  CAE   107.91  3.000
 TOR  HAB   CAB  CAC   108.68  3.000
 TOR  HAB   CAB  OAA   111.77  3.000
 TOR  CAC   CAB  OAA   110.28  3.000
 TOR  HAB   CAB  CAG   110.05  3.000
 TOR  CAC   CAB  CAG   113.99  3.000
 TOR  OAA   CAB  CAG   102.00  3.000
 TOR  HACA  CAC  HAC   107.24  3.000
 TOR  HACA  CAC  OAH   111.92  3.000
 TOR  HAC   CAC  OAH   106.51  3.000
 TOR  HACA  CAC  CAB   109.33  3.000
 TOR  HAC   CAC  CAB   110.68  3.000
 TOR  OAH   CAC  CAB   111.07  3.000
 TOR  CAL   OAH  CAC   115.72  3.000
 TOR  CAM   CAL  OAH   106.35  3.000
 TOR  CAM   CAL  CAK   109.73  3.000
 TOR  OAH   CAL  CAK   116.16  3.000
 TOR  CAM   CAL  OAR   111.08  3.000
 TOR  OAH   CAL  OAR   110.24  3.000
 TOR  CAK   CAL  OAR   103.35  3.000
 TOR  HAMA  CAM  HAM   108.31  3.000
 TOR  HAMA  CAM  OAN   109.10  3.000
 TOR  HAM   CAM  OAN   111.67  3.000
 TOR  HAMA  CAM  CAL   110.49  3.000
 TOR  HAM   CAM  CAL   109.77  3.000
 TOR  OAN   CAM  CAL   107.50  3.000
 TOR  SAO   OAN  CAM   119.62  3.000
 TOR  NAP   SAO  OAI   106.72  3.000
 TOR  NAP   SAO  OAS   114.06  3.000
 TOR  OAI   SAO  OAS   119.64  3.000
 TOR  NAP   SAO  OAN   101.16  3.000
 TOR  OAI   SAO  OAN   110.77  3.000
 TOR  OAS   SAO  OAN   102.91  3.000
 TOR  HNAA  NAP  HNAP  111.32  3.000
 TOR  HNAA  NAP  SAO   112.40  3.000
 TOR  HNAP  NAP  SAO   113.64  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
 TOR  Var_01  OAA   CAE  OAF  CAG     0.93  30.0  1
 TOR  Var_02  HAC   CAC  OAH  CAL   176.59  30.0  1
 TOR  Var_03  HAT   CAT  CAU  OAR   -63.18  30.0  3
 TOR  Var_04  HAV   CAV  CAU  OAR  -177.69  30.0  3
 TOR  Var_05  HAD   CAD  CAE  OAF    61.54  30.0  3
 TOR  Var_06  HAJ   CAJ  CAE  OAF    60.83  30.0  3
 TOR  Var_07  OAS   SAO  OAN  CAM   178.13  30.0  3
 TOR  Var_08  HNAP  NAP  SAO  OAN    75.11  30.0  3
 TOR  Var_09  HAM   CAM  OAN  SAO    25.02  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TOR  chir_01  CAK  OAQ  CAG  CAL  negativ
 TOR  chir_02  CAG  OAF  CAB  CAK  positiv
 TOR  chir_03  CAB  OAA  CAG  CAC  negativ
 TOR  chir_04  CAL  OAR  OAH  CAK  positiv

