# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:11:37 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O
#
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
 END  END  1,6:5,9:8,12:11,16-tetraanhydro-2,3,4,10,13,14-hexadeoxy-D-glycero-D-allo-D-gulo-heptadeca-2,13-dienitol  ligand  48  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_END
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
 END  OAB   O  OH1   0  -0.677   5.9860   0.9535  -0.3418
 END  CAP   C  CH1   0   0.025   4.7068   0.8229   0.2413
 END  CAF   C  C1    0  -0.267   3.8324   1.9840  -0.1702
 END  CAG   C  C1    0  -0.274   2.5097   2.1167  -0.1418
 END  CAQ   C  CH1   0   0.032   1.4791   1.1324   0.3215
 END  OAM   O  O2    0  -0.509   0.2373   1.5570  -0.2092
 END  CAX   C  CH1   0   0.035  -0.8419   0.7963   0.2724
 END  CAR   C  CH1   0  -0.003  -2.1405   1.3550  -0.2652
 END  OAC   O  OH1   0  -0.666  -2.3145   2.6609   0.2189
 END  CAW   C  CH1   0   0.014  -3.2922   0.4393   0.1575
 END  OAL   O  O2    0  -0.496  -4.4396   0.9558  -0.4680
 END  CAH   C  CH2   0  -0.232  -5.6774   0.5983   0.1102
 END  CAD   C  C1    0  -0.255  -6.1604  -0.7645  -0.2974
 END  CAE   C  C1    0  -0.223  -5.4391  -1.8784  -0.2218
 END  CAJ   C  CH2   0  -0.535  -4.0463  -2.0015   0.3281
 END  CAU   C  CH1   0   0.052  -3.0190  -1.0219  -0.2242
 END  OAO   O  O2    0  -0.501  -1.7704  -1.4227   0.3114
 END  CAV   C  CH1   0   0.041  -0.6956  -0.6565  -0.1718
 END  CAK   C  CH2   0  -0.523   0.6143  -1.2185   0.3439
 END  CAT   C  CH1   0   0.050   1.7595  -0.3147  -0.0955
 END  OAN   O  O2    0  -0.503   2.9381  -0.7845   0.5027
 END  CAS   C  CH1   0  -0.016   4.1466  -0.5379  -0.1802
 END  CAI   C  CH2   0  -0.153   5.0910  -1.6780   0.1570
 END  OAA   O  OH1   0  -0.670   4.5186  -2.8762  -0.3127
 END  HAA   H  HOH1  0   0.455   5.1513  -3.5842  -0.1641
 END  HAI1  H  HCH2  0   0.211   6.0619  -1.4868  -0.3082
 END  HAI2  H  HCH2  0   0.191   5.2519  -1.7015   1.2445
 END  HAS   H  HCH1  0   0.221   3.9767  -0.5288  -1.2675
 END  HAT   H  HCH1  0   0.223   1.8455  -0.3477  -1.1922
 END  HAK1  H  HCH2  0   0.240   0.5873  -1.2640   1.4380
 END  HAK2  H  HCH2  0   0.261   0.7765  -2.2315  -0.0312
 END  HAV   H  HCH1  0   0.217  -0.6863  -0.6790  -1.2746
 END  HAU   H  HCH1  0   0.221  -2.9957  -1.0980  -1.3229
 END  HAJ1  H  HCH2  0   0.253  -4.0773  -1.8945   1.4195
 END  HAJ2  H  HCH2  0   0.259  -3.6802  -3.0108   0.1319
 END  HAE   H  H     0   0.253  -5.8997  -2.8025  -0.5523
 END  HAD   H  H     0   0.253  -7.1738  -0.8269  -0.6789
 END  HAH1  H  HCH2  0   0.224  -5.6150   0.6653   1.2062
 END  HAH2  H  HCH2  0   0.248  -6.3953   1.3537  -0.2110
 END  HAW   H  HCH1  0   0.217  -3.4002   0.4956   1.2540
 END  HAR   H  HCH1  0   0.211  -2.0877   1.3449  -1.3667
 END  HAC   H  HOH1  0   0.451  -3.1517   2.9941  -0.1215
 END  HAX   H  HCH1  0   0.219  -0.8642   0.8247   1.3758
 END  HAQ   H  HCH1  0   0.232   1.4323   1.1567   1.4251
 END  HAG   H  H     0   0.255   2.1041   3.0735  -0.4548
 END  HAF   H  H     0   0.254   4.3909   2.8528  -0.5063
 END  HAP   H  HCH1  0   0.229   4.7836   0.8192   1.3399
 END  HAB   H  HOH1  0   0.459   6.4465   1.6791   0.0906

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
 END  OAB  CAP   single  1.412  0.020  1.412
 END  OAB  HAB   single  0.850  0.020  0.980
 END  CAP  CAF   single  1.511  0.020  1.511
 END  CAP  CAS   single  1.531  0.020  1.531
 END  CAP  HAP   single  0.970  0.020  1.090
 END  CAF  CAG   double  1.330  0.020  1.330
 END  CAF  HAF   single  0.930  0.020  1.080
 END  CAG  CAQ   single  1.499  0.020  1.499
 END  CAG  HAG   single  0.930  0.020  1.080
 END  CAQ  OAM   single  1.416  0.020  1.416
 END  CAQ  CAT   single  1.532  0.020  1.532
 END  CAQ  HAQ   single  0.970  0.020  1.090
 END  OAM  CAX   single  1.406  0.020  1.406
 END  CAX  CAR   single  1.512  0.020  1.512
 END  CAX  CAV   single  1.526  0.020  1.526
 END  CAX  HAX   single  0.970  0.020  1.090
 END  CAR  CAW   single  1.531  0.020  1.531
 END  CAR  HAR   single  0.970  0.020  1.090
 END  CAR  OAC   single  1.404  0.020  1.404
 END  OAC  HAC   single  0.850  0.020  0.980
 END  CAW  OAL   single  1.405  0.020  1.405
 END  CAW  CAU   single  1.535  0.020  1.535
 END  CAW  HAW   single  0.970  0.020  1.090
 END  OAL  CAH   single  1.412  0.020  1.412
 END  CAH  CAD   single  1.502  0.020  1.502
 END  CAH  HAH1  single  0.970  0.020  1.090
 END  CAH  HAH2  single  0.970  0.020  1.090
 END  CAD  CAE   double  1.329  0.020  1.329
 END  CAD  HAD   single  0.930  0.020  1.080
 END  CAE  CAJ   single  1.502  0.020  1.502
 END  CAE  HAE   single  0.930  0.020  1.080
 END  CAJ  CAU   single  1.523  0.020  1.523
 END  CAJ  HAJ1  single  0.970  0.020  1.090
 END  CAJ  HAJ2  single  0.970  0.020  1.090
 END  CAU  OAO   single  1.417  0.020  1.417
 END  CAU  HAU   single  0.970  0.020  1.090
 END  OAO  CAV   single  1.406  0.020  1.406
 END  CAV  CAK   single  1.516  0.020  1.516
 END  CAV  HAV   single  0.970  0.020  1.090
 END  CAK  CAT   single  1.524  0.020  1.524
 END  CAK  HAK1  single  0.970  0.020  1.090
 END  CAK  HAK2  single  0.970  0.020  1.090
 END  CAT  OAN   single  1.403  0.020  1.403
 END  CAT  HAT   single  0.970  0.020  1.090
 END  OAN  CAS   single  1.410  0.020  1.410
 END  CAS  CAI   single  1.518  0.020  1.518
 END  CAS  HAS   single  0.970  0.020  1.090
 END  CAI  OAA   single  1.409  0.020  1.409
 END  CAI  HAI1  single  0.970  0.020  1.090
 END  CAI  HAI2  single  0.970  0.020  1.090
 END  OAA  HAA   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
 END  HAB   OAB  CAP   108.53  3.000
 END  HAP   CAP  CAS   107.29  3.000
 END  HAP   CAP  CAF   108.34  3.000
 END  CAS   CAP  CAF   113.35  3.000
 END  HAP   CAP  OAB   110.43  3.000
 END  CAS   CAP  OAB   107.46  3.000
 END  CAF   CAP  OAB   109.93  3.000
 END  HAF   CAF  CAG   116.00  3.000
 END  HAF   CAF  CAP   113.67  3.000
 END  CAG   CAF  CAP   130.29  3.000
 END  HAG   CAG  CAQ   114.28  3.000
 END  HAG   CAG  CAF   116.98  3.000
 END  CAQ   CAG  CAF   128.70  3.000
 END  HAQ   CAQ  CAT   107.48  3.000
 END  HAQ   CAQ  OAM   109.31  3.000
 END  CAT   CAQ  OAM   109.99  3.000
 END  HAQ   CAQ  CAG   108.87  3.000
 END  CAT   CAQ  CAG   114.23  3.000
 END  OAM   CAQ  CAG   106.88  3.000
 END  CAX   OAM  CAQ   112.51  3.000
 END  HAX   CAX  CAV   108.50  3.000
 END  HAX   CAX  CAR   109.18  3.000
 END  CAV   CAX  CAR   109.30  3.000
 END  HAX   CAX  OAM   110.13  3.000
 END  CAV   CAX  OAM   109.99  3.000
 END  CAR   CAX  OAM   109.73  3.000
 END  HAR   CAR  CAW   107.84  3.000
 END  HAR   CAR  OAC   111.04  3.000
 END  CAW   CAR  OAC   111.60  3.000
 END  OAC   CAR  CAX   109.11  3.000
 END  HAR   CAR  CAX   108.09  3.000
 END  CAW   CAR  CAX   109.07  3.000
 END  HAC   OAC  CAR   107.92  3.000
 END  HAW   CAW  CAU   108.25  3.000
 END  HAW   CAW  OAL   110.10  3.000
 END  CAU   CAW  OAL   112.62  3.000
 END  HAW   CAW  CAR   108.52  3.000
 END  CAU   CAW  CAR   111.53  3.000
 END  OAL   CAW  CAR   105.76  3.000
 END  CAH   OAL  CAW   116.13  3.000
 END  HAH2  CAH  HAH1  106.78  3.000
 END  HAH2  CAH  CAD   109.68  3.000
 END  HAH1  CAH  CAD   110.11  3.000
 END  HAH2  CAH  OAL   106.32  3.000
 END  HAH1  CAH  OAL   110.05  3.000
 END  CAD   CAH  OAL   113.60  3.000
 END  HAD   CAD  CAE   118.61  3.000
 END  HAD   CAD  CAH   116.62  3.000
 END  CAE   CAD  CAH   124.77  3.000
 END  HAE   CAE  CAJ   115.82  3.000
 END  HAE   CAE  CAD   117.80  3.000
 END  CAJ   CAE  CAD   126.34  3.000
 END  HAJ2  CAJ  HAJ1  106.17  3.000
 END  HAJ2  CAJ  CAU   107.65  3.000
 END  HAJ1  CAJ  CAU   108.49  3.000
 END  HAJ2  CAJ  CAE   108.72  3.000
 END  HAJ1  CAJ  CAE   109.27  3.000
 END  CAU   CAJ  CAE   116.09  3.000
 END  HAU   CAU  OAO   109.81  3.000
 END  HAU   CAU  CAJ   109.36  3.000
 END  OAO   CAU  CAJ   105.99  3.000
 END  HAU   CAU  CAW   108.52  3.000
 END  OAO   CAU  CAW   109.40  3.000
 END  CAJ   CAU  CAW   113.71  3.000
 END  CAV   OAO  CAU   112.94  3.000
 END  HAV   CAV  CAK   108.98  3.000
 END  HAV   CAV  OAO   109.82  3.000
 END  CAK   CAV  OAO   109.98  3.000
 END  HAV   CAV  CAX   108.13  3.000
 END  CAK   CAV  CAX   109.68  3.000
 END  OAO   CAV  CAX   110.22  3.000
 END  HAK2  CAK  HAK1  107.95  3.000
 END  HAK2  CAK  CAT   109.85  3.000
 END  HAK1  CAK  CAT   109.35  3.000
 END  HAK2  CAK  CAV   110.81  3.000
 END  HAK1  CAK  CAV   109.50  3.000
 END  CAT   CAK  CAV   109.35  3.000
 END  HAT   CAT  OAN   110.44  3.000
 END  HAT   CAT  CAK   109.17  3.000
 END  OAN   CAT  CAK   108.05  3.000
 END  HAT   CAT  CAQ   108.29  3.000
 END  OAN   CAT  CAQ   110.74  3.000
 END  CAK   CAT  CAQ   110.14  3.000
 END  CAS   OAN  CAT   117.07  3.000
 END  HAS   CAS  CAI   108.76  3.000
 END  HAS   CAS  OAN   110.35  3.000
 END  CAI   CAS  OAN   107.11  3.000
 END  HAS   CAS  CAP   108.74  3.000
 END  CAI   CAS  CAP   112.25  3.000
 END  OAN   CAS  CAP   109.62  3.000
 END  HAI2  CAI  HAI1  107.13  3.000
 END  HAI2  CAI  OAA   111.78  3.000
 END  HAI1  CAI  OAA   111.57  3.000
 END  HAI2  CAI  CAS   109.07  3.000
 END  HAI1  CAI  CAS   109.05  3.000
 END  OAA   CAI  CAS   108.18  3.000
 END  HAA   OAA  CAI   107.92  3.000

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
 END  chir_01  CAP  OAB  CAF  CAS  negativ
 END  chir_02  CAQ  OAM  CAG  CAT  positiv
 END  chir_03  CAX  OAM  CAV  CAR  positiv
 END  chir_04  CAR  OAC  CAX  CAW  negativ
 END  chir_05  CAW  OAL  CAU  CAR  negativ
 END  chir_06  CAU  OAO  CAW  CAJ  positiv
 END  chir_07  CAV  OAO  CAX  CAK  negativ
 END  chir_08  CAT  OAN  CAQ  CAK  positiv
 END  chir_09  CAS  OAN  CAI  CAP  positiv

