# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 19:44:14 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC
#
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
 S2N  S2N  'S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate'  ligand  84  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S2N
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
 S2N  CAA   C  C     0   0.271   -4.4654  -1.4058  -0.5106
 S2N  CAB   C  CH2   0  -0.571   -5.9280  -1.6321  -0.7968
 S2N  CAC   C  CH1   0   0.042   -6.7945  -0.5402  -0.1656
 S2N  CAD   C  CH2   0  -0.450   -8.2675  -0.7589  -0.4894
 S2N  CAE   C  CH2   0  -0.413   -9.1709   0.3614   0.0107
 S2N  CAF   C  CH2   0  -0.414  -10.6388   0.1339  -0.3280
 S2N  CAG   C  CH2   0  -0.412  -11.5390   1.2757   0.1274
 S2N  CAH   C  CH2   0  -0.412  -13.0111   1.0485  -0.1919
 S2N  CAI   C  CH2   0  -0.411  -13.9044   2.2077   0.2323
 S2N  CAJ   C  CH2   0  -0.406  -15.3779   1.9785  -0.0782
 S2N  CAK   C  CH2   0  -0.419  -16.2702   3.1455   0.3271
 S2N  CAL   C  CH3   0  -0.662  -17.7403   2.9015   0.0158
 S2N  CAP   C  CH2   0  -0.584   -1.9508  -2.2572   0.3000
 S2N  CAQ   C  CH2   0  -0.276   -1.1672  -2.2211  -1.0090
 S2N  CAS   C  C     0   0.560    1.2033  -2.4426  -0.4068
 S2N  CAT   C  CH2   0  -0.582    2.4944  -1.6871  -0.1861
 S2N  CAU   C  CH2   0  -0.280    3.1704  -2.1248   1.1136
 S2N  NAR   N  NH1   0  -0.632    0.1613  -1.6944  -0.8083
 S2N  OAM   O  O     0  -0.390   -3.9063  -0.3512  -0.6713
 S2N  OAN   O  OH1   0  -0.664   -6.5508  -0.4470   1.2217
 S2N  OAY   O  O     0  -0.500    1.1258  -3.6518  -0.2353
 S2N  SAO   S  S2    0   0.011   -3.6444  -2.8546   0.0842
 S2N  CAW   C  C     0   0.517    5.5587  -1.6317   0.8998
 S2N  CAX   C  CH1   0  -0.036    6.6950  -0.7003   1.3461
 S2N  NAV   N  NH1   0  -0.626    4.3522  -1.3485   1.4028
 S2N  OAZ   O  O     0  -0.492    5.7648  -2.5824   0.1568
 S2N  CBA   C  CT    0  -0.201    7.3968   0.0165   0.1598
 S2N  CBB   C  CH2   0  -0.136    8.4034   0.9915   0.7904
 S2N  CBF   C  CH3   0  -0.416   12.0588   3.5762  -1.6398
 S2N  CBG   C  CH3   0  -0.653    8.1651  -0.9858  -0.7051
 S2N  CBH   C  CH3   0  -0.667    6.3815   0.7786  -0.6963
 S2N  OBC   O  O2    0  -0.585    9.1247   1.6623  -0.2525
 S2N  OBE   O  O2    0  -0.575   10.8477   2.8498  -1.4001
 S2N  OBI   O  OH1   0  -0.660    6.2688   0.1979   2.3462
 S2N  OBJ   O  O     0  -0.709   10.8981   2.9039   1.2188
 S2N  OBK   O  OH1   0  -0.742   11.5275   0.7999   0.0038
 S2N  PBD   P  P     0   1.465   10.6274   2.1227  -0.0020
 S2N  HAB   H  HCH2  0   0.292   -6.0531  -1.6194  -1.8839
 S2N  HABA  H  HCH2  0   0.264   -6.2477  -2.6209  -0.4548
 S2N  HAC   H  HCH1  0   0.235   -6.4867   0.4233  -0.5816
 S2N  HAD   H  HCH2  0   0.227   -8.3732  -0.8534  -1.5748
 S2N  HADA  H  HCH2  0   0.221   -8.5938  -1.7184  -0.0694
 S2N  HAE   H  HCH2  0   0.215   -9.0638   0.4711   1.0934
 S2N  HAEA  H  HCH2  0   0.211   -8.8411   1.3100  -0.4274
 S2N  HAF   H  HCH2  0   0.208  -10.7468  -0.0038  -1.4098
 S2N  HAFA  H  HCH2  0   0.209  -10.9772  -0.8018   0.1307
 S2N  HAG   H  HCH2  0   0.207  -11.4210   1.4249   1.2065
 S2N  HAGA  H  HCH2  0   0.207  -11.2052   2.2069  -0.3439
 S2N  HAH   H  HCH2  0   0.206  -13.1264   0.8769  -1.2680
 S2N  HAHA  H  HCH2  0   0.206  -13.3517   0.1293   0.2980
 S2N  HAI   H  HCH2  0   0.206  -13.7840   2.3864   1.3067
 S2N  HAIA  H  HCH2  0   0.206  -13.5668   3.1241  -0.2650
 S2N  HAJ   H  HCH2  0   0.205  -15.4972   1.7870  -1.1507
 S2N  HAJA  H  HCH2  0   0.205  -15.7196   1.0692   0.4294
 S2N  HAK   H  HCH2  0   0.210  -16.1490   3.3387   1.3977
 S2N  HAKA  H  HCH2  0   0.210  -15.9314   4.0526  -0.1833
 S2N  HAL   H  HCH3  0   0.215  -17.8928   2.7286  -1.0512
 S2N  HALA  H  HCH3  0   0.215  -18.1138   2.0238   0.5468
 S2N  HALB  H  HCH3  0   0.225  -18.3600   3.7508   0.3059
 S2N  HAP   H  HCH2  0   0.298   -1.4850  -2.9448   1.0062
 S2N  HAPA  H  HCH2  0   0.288   -1.9855  -1.2723   0.7661
 S2N  HAQ   H  HCH2  0   0.255   -1.1029  -3.2215  -1.4354
 S2N  HAQA  H  HCH2  0   0.267   -1.6724  -1.5870  -1.7353
 S2N  HAT   H  HCH2  0   0.277    3.1605  -1.8892  -1.0295
 S2N  HATA  H  HCH2  0   0.257    2.3237  -0.6090  -0.1685
 S2N  HAU   H  HCH2  0   0.262    2.4858  -1.9966   1.9517
 S2N  HAUA  H  HCH2  0   0.250    3.4287  -3.1817   1.0655
 S2N  HNAR  H  HNH1  0   0.405    0.2786  -0.6964  -0.8690
 S2N  HOAN  H  HOH1  0   0.443   -6.8856  -1.2460   1.6441
 S2N  HAX   H  HCH1  0   0.275    7.4352  -1.3484   1.8290
 S2N  HNAV  H  HNH1  0   0.401    4.2690  -0.5896   2.0574
 S2N  HBB   H  HCH2  0   0.252    7.9122   1.7549   1.3933
 S2N  HBBA  H  HCH2  0   0.245    9.0861   0.4362   1.4431
 S2N  HBF   H  HCH3  0   0.242   12.1924   4.3738  -0.9097
 S2N  HBFA  H  HCH3  0   0.240   12.9272   2.9172  -1.6183
 S2N  HBFB  H  HCH3  0   0.258   11.9711   4.0113  -2.6312
 S2N  HBG   H  HCH3  0   0.253    7.4947  -1.6547  -1.2353
 S2N  HBGA  H  HCH3  0   0.232    8.7624  -0.4648  -1.4530
 S2N  HBGB  H  HCH3  0   0.229    8.8404  -1.5948  -0.1003
 S2N  HBH   H  HCH3  0   0.224    5.7643   1.4687  -0.1148
 S2N  HBHA  H  HCH3  0   0.255    6.8832   1.3735  -1.4591
 S2N  HBHB  H  HCH3  0   0.245    5.7136   0.0915  -1.2165
 S2N  HOBI  H  HOH1  0   0.454    5.8727   0.9795   1.9449
 S2N  HOBK  H  HOH1  0   0.494   11.4425   0.2218  -0.7661

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
 S2N  OAM  CAA   double  1.204  0.020  1.204
 S2N  SAO  CAA   single  1.768  0.020  1.768
 S2N  CAA  CAB   single  1.508  0.020  1.508
 S2N  CAB  CAC   single  1.530  0.020  1.530
 S2N  CAB  HAB   single  0.970  0.020  1.090
 S2N  CAB  HABA  single  0.970  0.020  1.090
 S2N  CAD  CAC   single  1.524  0.020  1.524
 S2N  CAC  OAN   single  1.412  0.020  1.412
 S2N  CAC  HAC   single  0.970  0.020  1.090
 S2N  CAE  CAD   single  1.524  0.020  1.524
 S2N  CAD  HAD   single  0.970  0.020  1.090
 S2N  CAD  HADA  single  0.970  0.020  1.090
 S2N  CAF  CAE   single  1.524  0.020  1.524
 S2N  CAE  HAE   single  0.970  0.020  1.090
 S2N  CAE  HAEA  single  0.970  0.020  1.090
 S2N  CAG  CAF   single  1.524  0.020  1.524
 S2N  CAF  HAF   single  0.970  0.020  1.090
 S2N  CAF  HAFA  single  0.970  0.020  1.090
 S2N  CAH  CAG   single  1.523  0.020  1.523
 S2N  CAG  HAG   single  0.970  0.020  1.090
 S2N  CAG  HAGA  single  0.970  0.020  1.090
 S2N  CAI  CAH   single  1.524  0.020  1.524
 S2N  CAH  HAH   single  0.970  0.020  1.090
 S2N  CAH  HAHA  single  0.970  0.020  1.090
 S2N  CAJ  CAI   single  1.523  0.020  1.523
 S2N  CAI  HAI   single  0.970  0.020  1.090
 S2N  CAI  HAIA  single  0.970  0.020  1.090
 S2N  CAK  CAJ   single  1.524  0.020  1.524
 S2N  CAJ  HAJ   single  0.970  0.020  1.090
 S2N  CAJ  HAJA  single  0.970  0.020  1.090
 S2N  CAL  CAK   single  1.522  0.020  1.522
 S2N  CAK  HAK   single  0.970  0.020  1.090
 S2N  CAK  HAKA  single  0.970  0.020  1.090
 S2N  CAL  HAL   single  0.970  0.020  1.090
 S2N  CAL  HALA  single  0.970  0.020  1.090
 S2N  CAL  HALB  single  0.970  0.020  1.090
 S2N  CAQ  CAP   single  1.526  0.020  1.526
 S2N  CAP  SAO   single  1.809  0.020  1.809
 S2N  CAP  HAP   single  0.970  0.020  1.090
 S2N  CAP  HAPA  single  0.970  0.020  1.090
 S2N  NAR  CAQ   single  1.443  0.020  1.443
 S2N  CAQ  HAQ   single  0.970  0.020  1.090
 S2N  CAQ  HAQA  single  0.970  0.020  1.090
 S2N  CAT  CAS   single  1.512  0.020  1.512
 S2N  CAS  OAY   double  1.224  0.020  1.224
 S2N  CAS  NAR   single  1.344  0.020  1.344
 S2N  CAU  CAT   single  1.529  0.020  1.529
 S2N  CAT  HAT   single  0.970  0.020  1.090
 S2N  CAT  HATA  single  0.970  0.020  1.090
 S2N  NAV  CAU   single  1.443  0.020  1.443
 S2N  CAU  HAU   single  0.970  0.020  1.090
 S2N  CAU  HAUA  single  0.970  0.020  1.090
 S2N  NAR  HNAR  single  0.860  0.020  1.020
 S2N  OAN  HOAN  single  0.850  0.020  0.980
 S2N  CAX  CAW   single  1.535  0.020  1.535
 S2N  NAV  CAW   single  1.338  0.020  1.338
 S2N  CAW  OAZ   double  1.224  0.020  1.224
 S2N  CBA  CAX   single  1.554  0.020  1.554
 S2N  CAX  OBI   single  1.410  0.020  1.410
 S2N  CAX  HAX   single  0.970  0.020  1.090
 S2N  NAV  HNAV  single  0.860  0.020  1.020
 S2N  CBB  CBA   single  1.537  0.020  1.537
 S2N  CBH  CBA   single  1.531  0.020  1.531
 S2N  CBA  CBG   single  1.531  0.020  1.531
 S2N  OBC  CBB   single  1.434  0.020  1.434
 S2N  CBB  HBB   single  0.970  0.020  1.090
 S2N  CBB  HBBA  single  0.970  0.020  1.090
 S2N  OBE  CBF   single  1.432  0.020  1.432
 S2N  CBF  HBF   single  0.970  0.020  1.090
 S2N  CBF  HBFA  single  0.970  0.020  1.090
 S2N  CBF  HBFB  single  0.970  0.020  1.090
 S2N  CBG  HBG   single  0.970  0.020  1.090
 S2N  CBG  HBGA  single  0.970  0.020  1.090
 S2N  CBG  HBGB  single  0.970  0.020  1.090
 S2N  CBH  HBH   single  0.970  0.020  1.090
 S2N  CBH  HBHA  single  0.970  0.020  1.090
 S2N  CBH  HBHB  single  0.970  0.020  1.090
 S2N  PBD  OBC   single  1.592  0.020  1.592
 S2N  PBD  OBE   single  1.591  0.020  1.591
 S2N  OBI  HOBI  single  0.850  0.020  0.980
 S2N  OBJ  PBD   double  1.474  0.020  1.474
 S2N  OBK  PBD   single  1.600  0.020  1.600
 S2N  OBK  HOBK  single  0.850  0.020  0.980

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
 S2N  SAO   CAA  OAM   123.15  3.000
 S2N  SAO   CAA  CAB   113.04  3.000
 S2N  OAM   CAA  CAB   123.82  3.000
 S2N  HABA  CAB  HAB   106.72  3.000
 S2N  HABA  CAB  CAC   110.52  3.000
 S2N  HAB   CAB  CAC   109.68  3.000
 S2N  HABA  CAB  CAA   111.09  3.000
 S2N  HAB   CAB  CAA   107.32  3.000
 S2N  CAC   CAB  CAA   111.35  3.000
 S2N  HAC   CAC  OAN   105.48  3.000
 S2N  HAC   CAC  CAD   108.52  3.000
 S2N  OAN   CAC  CAD   112.65  3.000
 S2N  HAC   CAC  CAB   108.20  3.000
 S2N  OAN   CAC  CAB   110.78  3.000
 S2N  CAD   CAC  CAB   110.94  3.000
 S2N  HADA  CAD  HAD   105.99  3.000
 S2N  HADA  CAD  CAE   109.94  3.000
 S2N  HAD   CAD  CAE   109.37  3.000
 S2N  HADA  CAD  CAC   109.37  3.000
 S2N  HAD   CAD  CAC   108.44  3.000
 S2N  CAE   CAD  CAC   113.45  3.000
 S2N  HAEA  CAE  HAE   106.23  3.000
 S2N  HAEA  CAE  CAF   109.29  3.000
 S2N  HAE   CAE  CAF   109.24  3.000
 S2N  HAEA  CAE  CAD   109.08  3.000
 S2N  HAE   CAE  CAD   109.92  3.000
 S2N  CAF   CAE  CAD   112.86  3.000
 S2N  HAFA  CAF  HAF   106.00  3.000
 S2N  HAFA  CAF  CAG   109.41  3.000
 S2N  HAF   CAF  CAG   109.33  3.000
 S2N  HAFA  CAF  CAE   109.39  3.000
 S2N  HAF   CAF  CAE   109.46  3.000
 S2N  CAG   CAF  CAE   113.01  3.000
 S2N  HAGA  CAG  HAG   105.96  3.000
 S2N  HAGA  CAG  CAH   109.33  3.000
 S2N  HAG   CAG  CAH   109.31  3.000
 S2N  HAGA  CAG  CAF   109.17  3.000
 S2N  HAG   CAG  CAF   109.44  3.000
 S2N  CAH   CAG  CAF   113.36  3.000
 S2N  HAHA  CAH  HAH   105.96  3.000
 S2N  HAHA  CAH  CAI   109.36  3.000
 S2N  HAH   CAH  CAI   109.32  3.000
 S2N  HAHA  CAH  CAG   109.38  3.000
 S2N  HAH   CAH  CAG   109.32  3.000
 S2N  CAI   CAH  CAG   113.25  3.000
 S2N  HAIA  CAI  HAI   105.94  3.000
 S2N  HAIA  CAI  CAJ   109.35  3.000
 S2N  HAI   CAI  CAJ   109.32  3.000
 S2N  HAIA  CAI  CAH   109.22  3.000
 S2N  HAI   CAI  CAH   109.42  3.000
 S2N  CAJ   CAI  CAH   113.32  3.000
 S2N  HAJA  CAJ  HAJ   105.92  3.000
 S2N  HAJA  CAJ  CAK   109.25  3.000
 S2N  HAJ   CAJ  CAK   109.29  3.000
 S2N  HAJA  CAJ  CAI   109.39  3.000
 S2N  HAJ   CAJ  CAI   109.34  3.000
 S2N  CAK   CAJ  CAI   113.39  3.000
 S2N  HAKA  CAK  HAK   105.99  3.000
 S2N  HAKA  CAK  CAL   109.65  3.000
 S2N  HAK   CAK  CAL   109.59  3.000
 S2N  HAKA  CAK  CAJ   109.24  3.000
 S2N  HAK   CAK  CAJ   109.30  3.000
 S2N  CAL   CAK  CAJ   112.85  3.000
 S2N  HALB  CAL  HALA  107.59  3.000
 S2N  HALB  CAL  HAL   107.69  3.000
 S2N  HALA  CAL  HAL   107.48  3.000
 S2N  HALB  CAL  CAK   111.68  3.000
 S2N  HALA  CAL  CAK   111.09  3.000
 S2N  HAL   CAL  CAK   111.11  3.000
 S2N  HAPA  CAP  HAP   107.85  3.000
 S2N  HAPA  CAP  SAO   108.63  3.000
 S2N  HAP   CAP  SAO   105.61  3.000
 S2N  HAPA  CAP  CAQ   111.21  3.000
 S2N  HAP   CAP  CAQ   110.56  3.000
 S2N  SAO   CAP  CAQ   112.72  3.000
 S2N  HAQA  CAQ  HAQ   107.54  3.000
 S2N  HAQA  CAQ  NAR   107.90  3.000
 S2N  HAQ   CAQ  NAR   109.59  3.000
 S2N  HAQA  CAQ  CAP   110.35  3.000
 S2N  HAQ   CAQ  CAP   110.14  3.000
 S2N  NAR   CAQ  CAP   111.22  3.000
 S2N  OAY   CAS  NAR   122.87  3.000
 S2N  NAR   CAS  CAT   115.30  3.000
 S2N  OAY   CAS  CAT   121.82  3.000
 S2N  HATA  CAT  HAT   106.87  3.000
 S2N  HATA  CAT  CAU   109.77  3.000
 S2N  HAT   CAT  CAU   109.47  3.000
 S2N  HATA  CAT  CAS   111.24  3.000
 S2N  HAT   CAT  CAS   108.38  3.000
 S2N  CAU   CAT  CAS   111.01  3.000
 S2N  HAUA  CAU  HAU   107.29  3.000
 S2N  HAUA  CAU  NAV   109.67  3.000
 S2N  HAU   CAU  NAV   107.28  3.000
 S2N  HAUA  CAU  CAT   110.19  3.000
 S2N  HAU   CAU  CAT   110.02  3.000
 S2N  NAV   CAU  CAT   112.23  3.000
 S2N  HNAR  NAR  CAS   118.65  3.000
 S2N  HNAR  NAR  CAQ   117.44  3.000
 S2N  CAS   NAR  CAQ   123.51  3.000
 S2N  HOAN  OAN  CAC   108.42  3.000
 S2N  CAP   SAO  CAA   101.79  3.000
 S2N  OAZ   CAW  NAV   122.99  3.000
 S2N  OAZ   CAW  CAX   121.53  3.000
 S2N  NAV   CAW  CAX   115.46  3.000
 S2N  HAX   CAX  OBI   105.56  3.000
 S2N  HAX   CAX  CBA   107.71  3.000
 S2N  OBI   CAX  CBA   112.59  3.000
 S2N  HAX   CAX  CAW   105.62  3.000
 S2N  OBI   CAX  CAW   111.64  3.000
 S2N  CBA   CAX  CAW   113.09  3.000
 S2N  HNAV  NAV  CAW   118.63  3.000
 S2N  HNAV  NAV  CAU   117.95  3.000
 S2N  CAW   NAV  CAU   123.33  3.000
 S2N  CBH   CBA  CBG   110.04  3.000
 S2N  CBG   CBA  CBB   108.58  3.000
 S2N  CBH   CBA  CBB   110.36  3.000
 S2N  CBG   CBA  CAX   110.86  3.000
 S2N  CBH   CBA  CAX   110.92  3.000
 S2N  CBB   CBA  CAX   105.98  3.000
 S2N  HBBA  CBB  HBB   107.84  3.000
 S2N  HBBA  CBB  OBC   110.90  3.000
 S2N  HBB   CBB  OBC   107.53  3.000
 S2N  HBBA  CBB  CBA   109.33  3.000
 S2N  HBB   CBB  CBA   112.10  3.000
 S2N  OBC   CBB  CBA   109.13  3.000
 S2N  HBFB  CBF  HBFA  108.93  3.000
 S2N  HBFB  CBF  HBF   109.17  3.000
 S2N  HBFA  CBF  HBF   109.37  3.000
 S2N  HBFB  CBF  OBE   106.71  3.000
 S2N  HBFA  CBF  OBE   111.32  3.000
 S2N  HBF   CBF  OBE   111.27  3.000
 S2N  HBGB  CBG  HBGA  107.92  3.000
 S2N  HBGB  CBG  HBG   107.99  3.000
 S2N  HBGA  CBG  HBG   107.33  3.000
 S2N  HBGB  CBG  CBA   111.26  3.000
 S2N  HBGA  CBG  CBA   110.48  3.000
 S2N  HBG   CBG  CBA   111.69  3.000
 S2N  HBHB  CBH  HBHA  106.98  3.000
 S2N  HBHB  CBH  HBH   107.80  3.000
 S2N  HBHA  CBH  HBH   106.71  3.000
 S2N  HBHB  CBH  CBA   111.06  3.000
 S2N  HBHA  CBH  CBA   110.97  3.000
 S2N  HBH   CBH  CBA   113.02  3.000
 S2N  PBD   OBC  CBB   119.71  3.000
 S2N  PBD   OBE  CBF   119.73  3.000
 S2N  HOBI  OBI  CAX   110.21  3.000
 S2N  HOBK  OBK  PBD   116.25  3.000
 S2N  OBK   PBD  OBJ   109.38  3.000
 S2N  OBK   PBD  OBE   107.64  3.000
 S2N  OBJ   PBD  OBE   117.39  3.000
 S2N  OBK   PBD  OBC   107.01  3.000
 S2N  OBJ   PBD  OBC   117.19  3.000
 S2N  OBE   PBD  OBC    97.16  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
 S2N  CONST_01  CAT   CAS  NAR  CAQ   180.00   0.0  0
 S2N  CONST_02  OAY   CAS  NAR  CAQ     0.00   0.0  0
 S2N  CONST_03  CAX   CAW  NAV  CAU   180.00   0.0  0
 S2N  CONST_04  OAZ   CAW  NAV  CAU     0.00   0.0  0
 S2N  CONST_05  HNAR  NAR  CAS  CAT     0.00   0.0  0
 S2N  CONST_06  HNAV  NAV  CAW  CAX     0.00   0.0  0
 S2N  Var_01    CAQ   CAP  SAO  CAA   -80.54  30.0  1
 S2N  Var_02    OAM   CAA  CAB  CAC   -48.82  30.0  2
 S2N  Var_03    CAF   CAE  CAD  CAC   179.62  30.0  1
 S2N  Var_04    CAG   CAF  CAE  CAD  -177.98  30.0  1
 S2N  Var_05    CAH   CAG  CAF  CAE  -179.28  30.0  1
 S2N  Var_06    CAI   CAH  CAG  CAF  -178.51  30.0  1
 S2N  Var_07    CAJ   CAI  CAH  CAG  -179.64  30.0  1
 S2N  Var_08    CAK   CAJ  CAI  CAH  -179.17  30.0  1
 S2N  Var_09    CAL   CAK  CAJ  CAI  -179.80  30.0  1
 S2N  Var_10    CAS   NAR  CAQ  CAP    84.74  30.0  1
 S2N  Var_11    NAV   CAU  CAT  CAS  -175.56  30.0  2
 S2N  Var_12    CAW   NAV  CAU  CAT   -84.95  30.0  1
 S2N  Var_13    OAY   CAS  CAT  CAU   -44.77  30.0  3
 S2N  Var_14    SAO   CAP  CAQ  NAR   177.89  30.0  3
 S2N  Var_15    OBC   CBB  CBA  CAX   178.14  30.0  1
 S2N  Var_16    OBE   PBD  OBC  CBB  -176.65  30.0  1
 S2N  Var_17    OBC   PBD  OBE  CBF   173.97  30.0  1
 S2N  Var_18    HAL   CAL  CAK  CAJ   -59.27  30.0  3
 S2N  Var_19    HBH   CBH  CBA  CAX    53.65  30.0  3
 S2N  Var_20    HBG   CBG  CBA  CAX    68.23  30.0  3
 S2N  Var_21    HBF   CBF  OBE  PBD   -58.97  30.0  3

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
 S2N  chir_01  CAC  CAB  CAD  OAN  negativ
 S2N  chir_02  CAX  CAW  CBA  OBI  negativ
 S2N  chir_03  PBD  OBE  OBJ  OBK  both

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
 S2N  plan-1  CAQ   0.020
 S2N  plan-1  CAS   0.020
 S2N  plan-1  CAT   0.020
 S2N  plan-1  NAR   0.020
 S2N  plan-1  OAY   0.020
 S2N  plan-1  HNAR  0.020
 S2N  plan-2  CAU   0.020
 S2N  plan-2  CAW   0.020
 S2N  plan-2  CAX   0.020
 S2N  plan-2  NAV   0.020
 S2N  plan-2  OAZ   0.020
 S2N  plan-2  HNAV  0.020
 S2N  plan-3  CAA   0.020
 S2N  plan-3  CAB   0.020
 S2N  plan-3  OAM   0.020
 S2N  plan-3  SAO   0.020

