# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 01:01:58 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45
#
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
 C7U  C7U  '(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  80  43  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C7U
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
 C7U  CBR   C   CR15  0  -0.413  -5.8867   1.1901   0.6719
 C7U  CBM   C   CH1   0  -0.305  -5.3900   1.6962  -0.6772
 C7U  CL    CL  CL    0  -0.146  -6.8005   1.9735  -1.7735
 C7U  CAS   C   CH2   0  -0.171  -4.7416   3.0214  -0.3201
 C7U  OBA   O   O2    0  -0.484  -5.5374   3.5360   0.7321
 C7U  CBQ   C   CR15  0   0.333  -5.9712   2.4816   1.5229
 C7U  OBB   O   O     0  -0.497  -5.1063   2.2869   2.6146
 C7U  CAT   C   CH2   0  -0.202  -4.9777   0.8971   2.8371
 C7U  CBO   C   CR15  0   0.019  -4.9303   0.2765   1.4509
 C7U  OBC   O   O2    0  -0.497  -3.6271   0.3621   0.8872
 C7U  CBE   C   C     0   0.771  -2.8330  -0.7173   0.9879
 C7U  OAD   O   O     0  -0.497  -3.0935  -1.6814   1.6719
 C7U  NAZ   N   NH1   0  -0.661  -1.7159  -0.5479   0.2518
 C7U  CBN   C   CH1   0  -0.101  -0.8705  -1.6620  -0.1176
 C7U  CAU   C   CH2   0  -0.555  -1.2706  -2.1994  -1.5051
 C7U  CBF   C   CR6   0   0.142  -2.7349  -2.5316  -1.5722
 C7U  CAN   C   CR16  0  -0.322  -3.6541  -1.5936  -2.0358
 C7U  CAL   C   CR16  0  -0.235  -5.0166  -1.8633  -2.0283
 C7U  CAK   C   CR16  0  -0.267  -5.4793  -3.0858  -1.5613
 C7U  CAM   C   CR16  0  -0.241  -4.5704  -4.0354  -1.1114
 C7U  CAO   C   CR16  0  -0.287  -3.2111  -3.7578  -1.1156
 C7U  CBL   C   CH1   0   0.025   0.5990  -1.2305  -0.0304
 C7U  OAG   O   OH1   0  -0.649   0.8907  -0.1432  -0.8733
 C7U  CAW   C   CH2   0  -0.348   1.5344  -2.4136  -0.2509
 C7U  NBP   N   N     0  -0.584   2.9166  -2.1548   0.1242
 C7U  CAV   C   CH2   0  -0.295   3.2463  -2.0669   1.5454
 C7U  CBK   C   CH1   0  -0.225   3.8318  -3.3357   2.1657
 C7U  CAC   C   CH3   0  -0.660   4.0509  -3.0877   3.6545
 C7U  CAB   C   CH3   0  -0.669   2.9498  -4.5564   1.9369
 C7U  SBS   S   S     0   1.380   4.0626  -1.7621  -0.9800
 C7U  OAE   O   OS    0  -0.652   5.3155  -2.3547  -0.5319
 C7U  OAF   O   OS    0  -0.654   3.5360  -2.1119  -2.2918
 C7U  CBG   C   CR6   0  -0.209   4.3164  -0.0106  -0.9437
 C7U  CAR   C   CR16  0  -0.339   5.1858   0.5212   0.0148
 C7U  CBJ   C   CR56  0   0.351   5.3176   1.8834  -0.0131
 C7U  OBD   O   O     0  -0.463   6.0847   2.6752   0.7889
 C7U  CBH   C   CR5   0   0.721   5.8701   3.9289   0.3269
 C7U  NAY   N   NH1   0  -0.674   6.5131   4.9151   0.9323
 C7U  CAA   C   CH3   0  -0.518   6.3116   6.2937   0.5497
 C7U  NAX   N   N     0  -0.513   5.0518   4.0228  -0.6824
 C7U  CBI   C   CR56  0   0.194   4.6806   2.7241  -0.9281
 C7U  CAQ   C   CR16  0  -0.333   3.8452   2.1702  -1.8890
 C7U  CAP   C   CR16  0  -0.227   3.6695   0.7944  -1.8806
 C7U  HBR   H   HCR5  0   0.323  -6.8512   0.6920   0.5917
 C7U  HBM   H   HCH1  0   0.318  -4.7236   1.0212  -1.2052
 C7U  HBQ   H   HCR5  0   0.237  -6.9805   2.7176   1.8748
 C7U  HBO   H   HCR5  0   0.277  -5.2720  -0.7573   1.4495
 C7U  HAS1  H   HCH2  0   0.243  -3.7087   2.8475  -0.0006
 C7U  HAS2  H   HCH2  0   0.263  -4.7274   3.7379  -1.1393
 C7U  HAT1  H   HCH2  0   0.260  -4.0823   0.7108   3.4303
 C7U  HAT2  H   HCH2  0   0.230  -5.8394   0.4962   3.3848
 C7U  HAZ   H   HNH1  0   0.393  -1.6692   0.2691  -0.3398
 C7U  HBN   H   HCH1  0   0.273  -1.0245  -2.4480   0.6236
 C7U  HAU1  H   HCH2  0   0.250  -1.0427  -1.4498  -2.2690
 C7U  HAU2  H   HCH2  0   0.270  -0.6771  -3.0861  -1.7399
 C7U  HBL   H   HCH1  0   0.257   0.7487  -0.8571   0.9876
 C7U  HAN   H   HCR6  0   0.250  -3.2984  -0.6392  -2.4082
 C7U  HAO   H   HCR6  0   0.244  -2.5107  -4.5032  -0.7558
 C7U  HAL   H   HCR6  0   0.243  -5.7168  -1.1186  -2.3879
 C7U  HAK   H   HCR6  0   0.253  -6.5403  -3.3001  -1.5534
 C7U  HAM   H   HCR6  0   0.253  -4.9219  -4.9945  -0.7530
 C7U  HAG   H   HOH1  0   0.447   0.8859  -0.4390  -1.7895
 C7U  HAW1  H   HCH2  0   0.271   1.1885  -3.2555   0.3534
 C7U  HAW2  H   HCH2  0   0.279   1.5004  -2.7594  -1.2836
 C7U  HAV1  H   HCH2  0   0.260   3.9196  -1.2247   1.7267
 C7U  HAV2  H   HCH2  0   0.256   2.3231  -1.8061   2.0698
 C7U  HBK   H   HCH1  0   0.234   4.8034  -3.5255   1.7040
 C7U  HAC1  H   HCH3  0   0.218   3.1068  -2.8790   4.1635
 C7U  HAC2  H   HCH3  0   0.234   4.4971  -3.9596   4.1341
 C7U  HAC3  H   HCH3  0   0.228   4.7172  -2.2405   3.8282
 C7U  HAB1  H   HCH3  0   0.237   3.3757  -5.4331   2.4266
 C7U  HAB2  H   HCH3  0   0.214   1.9468  -4.4070   2.3454
 C7U  HAB3  H   HCH3  0   0.233   2.8525  -4.7947   0.8770
 C7U  HAR   H   HCR6  0   0.297   5.7312  -0.0940   0.7169
 C7U  HAP   H   HCR6  0   0.271   3.0398   0.3452  -2.6341
 C7U  HAA1  H   HCH3  0   0.248   6.5076   6.4355  -0.5120
 C7U  HAA2  H   HCH3  0   0.244   5.2967   6.6317   0.7637
 C7U  HAA3  H   HCH3  0   0.262   7.0082   6.9070   1.1123
 C7U  HAQ   H   HCR6  0   0.270   3.3505   2.7856  -2.6275
 C7U  HAY   H   HNH1  0   0.419   7.0543   4.7089   1.7556

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
 C7U  CBR  CBM   single    1.524  0.020  1.524
 C7U  CBR  CBQ   single    1.549  0.020  1.549
 C7U  CBR  CBO   single    1.535  0.020  1.535
 C7U  CBM  CL    single    1.808  0.020  1.808
 C7U  CBM  CAS   single    1.518  0.020  1.518
 C7U  CAS  OBA   single    1.416  0.020  1.416
 C7U  OBA  CBQ   single    1.388  0.020  1.388
 C7U  CBQ  OBB   single    1.406  0.020  1.406
 C7U  OBB  CAT   single    1.413  0.020  1.413
 C7U  CAT  CBO   single    1.519  0.020  1.519
 C7U  CBO  OBC   single    1.422  0.020  1.422
 C7U  OBC  CBE   single    1.344  0.020  1.344
 C7U  CBE  OAD   double    1.210  0.020  1.210
 C7U  CBE  NAZ   single    1.348  0.020  1.348
 C7U  NAZ  CBN   single    1.447  0.020  1.447
 C7U  CBN  CAU   single    1.541  0.020  1.541
 C7U  CBN  CBL   single    1.534  0.020  1.534
 C7U  CAU  CBF   single    1.503  0.020  1.503
 C7U  CBF  CAN   aromatic  1.393  0.020  1.393
 C7U  CBF  CAO   aromatic  1.392  0.020  1.392
 C7U  CAN  CAL   aromatic  1.389  0.020  1.389
 C7U  CAL  CAK   aromatic  1.388  0.020  1.388
 C7U  CAK  CAM   aromatic  1.389  0.020  1.389
 C7U  CAM  CAO   aromatic  1.387  0.020  1.387
 C7U  CBL  OAG   single    1.406  0.020  1.406
 C7U  CBL  CAW   single    1.524  0.020  1.524
 C7U  CAW  NBP   single    1.455  0.020  1.455
 C7U  NBP  CAV   single    1.462  0.020  1.462
 C7U  NBP  SBS   single    1.639  0.020  1.639
 C7U  CAV  CBK   single    1.529  0.020  1.529
 C7U  CBK  CAC   single    1.525  0.020  1.525
 C7U  CBK  CAB   single    1.523  0.020  1.523
 C7U  SBS  OAE   double    1.457  0.020  1.457
 C7U  SBS  OAF   double    1.456  0.020  1.456
 C7U  SBS  CBG   single    1.770  0.020  1.770
 C7U  CBG  CAR   aromatic  1.399  0.020  1.399
 C7U  CBG  CAP   aromatic  1.394  0.020  1.394
 C7U  CAR  CBJ   aromatic  1.369  0.020  1.369
 C7U  CBJ  OBD   aromatic  1.363  0.020  1.363
 C7U  CBJ  CBI   aromatic  1.396  0.020  1.396
 C7U  OBD  CBH   aromatic  1.353  0.020  1.353
 C7U  CBH  NAY   single    1.324  0.020  1.324
 C7U  CBH  NAX   aromatic  1.303  0.020  1.303
 C7U  NAY  CAA   single    1.445  0.020  1.445
 C7U  NAX  CBI   aromatic  1.373  0.020  1.373
 C7U  CBI  CAQ   aromatic  1.389  0.020  1.389
 C7U  CAQ  CAP   aromatic  1.387  0.020  1.387
 C7U  CBR  HBR   single    0.970  0.020  1.090
 C7U  CBM  HBM   single    0.970  0.020  1.090
 C7U  CBQ  HBQ   single    0.970  0.020  1.090
 C7U  CBO  HBO   single    0.970  0.020  1.090
 C7U  CAS  HAS1  single    0.970  0.020  1.090
 C7U  CAS  HAS2  single    0.970  0.020  1.090
 C7U  CAT  HAT1  single    0.970  0.020  1.090
 C7U  CAT  HAT2  single    0.970  0.020  1.090
 C7U  NAZ  HAZ   single    0.890  0.020  1.040
 C7U  CBN  HBN   single    0.970  0.020  1.090
 C7U  CAU  HAU1  single    0.970  0.020  1.090
 C7U  CAU  HAU2  single    0.970  0.020  1.090
 C7U  CBL  HBL   single    0.970  0.020  1.090
 C7U  CAN  HAN   single    0.930  0.020  1.080
 C7U  CAO  HAO   single    0.930  0.020  1.080
 C7U  CAL  HAL   single    0.930  0.020  1.080
 C7U  CAK  HAK   single    0.930  0.020  1.080
 C7U  CAM  HAM   single    0.930  0.020  1.080
 C7U  OAG  HAG   single    0.850  0.020  0.980
 C7U  CAW  HAW1  single    0.970  0.020  1.090
 C7U  CAW  HAW2  single    0.970  0.020  1.090
 C7U  CAV  HAV1  single    0.970  0.020  1.090
 C7U  CAV  HAV2  single    0.970  0.020  1.090
 C7U  CBK  HBK   single    0.970  0.020  1.090
 C7U  CAC  HAC1  single    0.970  0.020  1.090
 C7U  CAC  HAC2  single    0.970  0.020  1.090
 C7U  CAC  HAC3  single    0.970  0.020  1.090
 C7U  CAB  HAB1  single    0.970  0.020  1.090
 C7U  CAB  HAB2  single    0.970  0.020  1.090
 C7U  CAB  HAB3  single    0.970  0.020  1.090
 C7U  CAR  HAR   single    0.930  0.020  1.080
 C7U  CAP  HAP   single    0.930  0.020  1.080
 C7U  CAA  HAA1  single    0.970  0.020  1.090
 C7U  CAA  HAA2  single    0.970  0.020  1.090
 C7U  CAA  HAA3  single    0.970  0.020  1.090
 C7U  CAQ  HAQ   single    0.930  0.020  1.080
 C7U  NAY  HAY   single    0.860  0.020  1.020

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
 C7U  HBR   CBR  CBO   108.49  3.000
 C7U  HBR   CBR  CBQ   111.95  3.000
 C7U  CBO   CBR  CBQ   104.56  3.000
 C7U  HBR   CBR  CBM   112.05  3.000
 C7U  CBO   CBR  CBM   116.34  3.000
 C7U  CBQ   CBR  CBM   103.13  3.000
 C7U  HBM   CBM  CAS   113.27  3.000
 C7U  HBM   CBM  CL    106.22  3.000
 C7U  CAS   CBM  CL    110.00  3.000
 C7U  HBM   CBM  CBR   115.10  3.000
 C7U  CAS   CBM  CBR   102.76  3.000
 C7U  CL    CBM  CBR   109.48  3.000
 C7U  HAS2  CAS  HAS1  108.17  3.000
 C7U  HAS2  CAS  OBA   109.10  3.000
 C7U  HAS1  CAS  OBA   111.78  3.000
 C7U  HAS2  CAS  CBM   113.78  3.000
 C7U  HAS1  CAS  CBM   109.45  3.000
 C7U  OBA   CAS  CBM   104.60  3.000
 C7U  CBQ   OBA  CAS   108.84  3.000
 C7U  HBQ   CBQ  OBB   110.33  3.000
 C7U  HBQ   CBQ  OBA   107.92  3.000
 C7U  OBB   CBQ  OBA   110.82  3.000
 C7U  HBQ   CBQ  CBR   113.99  3.000
 C7U  OBB   CBQ  CBR   106.11  3.000
 C7U  OBA   CBQ  CBR   107.66  3.000
 C7U  CAT   OBB  CBQ   108.32  3.000
 C7U  HAT2  CAT  HAT1  108.13  3.000
 C7U  HAT2  CAT  CBO   109.32  3.000
 C7U  HAT1  CAT  CBO   113.64  3.000
 C7U  HAT2  CAT  OBB   111.50  3.000
 C7U  HAT1  CAT  OBB   109.17  3.000
 C7U  CBO   CAT  OBB   105.12  3.000
 C7U  HBO   CBO  OBC   110.13  3.000
 C7U  HBO   CBO  CAT   112.28  3.000
 C7U  OBC   CBO  CAT   111.44  3.000
 C7U  HBO   CBO  CBR   111.65  3.000
 C7U  OBC   CBO  CBR   109.51  3.000
 C7U  CAT   CBO  CBR   101.56  3.000
 C7U  CBE   OBC  CBO   117.60  3.000
 C7U  NAZ   CBE  OAD   125.92  3.000
 C7U  NAZ   CBE  OBC   110.35  3.000
 C7U  OAD   CBE  OBC   123.71  3.000
 C7U  HAZ   NAZ  CBN   116.52  3.000
 C7U  HAZ   NAZ  CBE   117.37  3.000
 C7U  CBN   NAZ  CBE   121.79  3.000
 C7U  HBN   CBN  CBL   107.40  3.000
 C7U  HBN   CBN  CAU   108.90  3.000
 C7U  CBL   CBN  CAU   113.46  3.000
 C7U  HBN   CBN  NAZ   107.38  3.000
 C7U  CBL   CBN  NAZ   109.19  3.000
 C7U  CAU   CBN  NAZ   110.30  3.000
 C7U  HAU2  CAU  HAU1  107.03  3.000
 C7U  HAU2  CAU  CBF   109.90  3.000
 C7U  HAU1  CAU  CBF   108.86  3.000
 C7U  HAU2  CAU  CBN   109.60  3.000
 C7U  HAU1  CAU  CBN   109.61  3.000
 C7U  CBF   CAU  CBN   111.73  3.000
 C7U  CAO   CBF  CAN   118.46  3.000
 C7U  CAO   CBF  CAU   120.88  3.000
 C7U  CAN   CBF  CAU   120.59  3.000
 C7U  HAN   CAN  CAL   119.64  3.000
 C7U  HAN   CAN  CBF   119.38  3.000
 C7U  CAL   CAN  CBF   120.98  3.000
 C7U  HAL   CAL  CAK   120.10  3.000
 C7U  HAL   CAL  CAN   119.91  3.000
 C7U  CAK   CAL  CAN   119.99  3.000
 C7U  HAK   CAK  CAM   120.24  3.000
 C7U  HAK   CAK  CAL   120.23  3.000
 C7U  CAM   CAK  CAL   119.53  3.000
 C7U  HAM   CAM  CAO   119.76  3.000
 C7U  HAM   CAM  CAK   120.03  3.000
 C7U  CAO   CAM  CAK   120.21  3.000
 C7U  HAO   CAO  CAM   119.62  3.000
 C7U  HAO   CAO  CBF   119.56  3.000
 C7U  CAM   CAO  CBF   120.82  3.000
 C7U  HBL   CBL  CAW   108.39  3.000
 C7U  HBL   CBL  OAG   105.38  3.000
 C7U  CAW   CBL  OAG   112.71  3.000
 C7U  HBL   CBL  CBN   106.25  3.000
 C7U  CAW   CBL  CBN   111.18  3.000
 C7U  OAG   CBL  CBN   112.46  3.000
 C7U  HAG   OAG  CBL   109.38  3.000
 C7U  HAW2  CAW  HAW1  105.65  3.000
 C7U  HAW2  CAW  NBP   109.29  3.000
 C7U  HAW1  CAW  NBP   107.17  3.000
 C7U  HAW2  CAW  CBL   111.36  3.000
 C7U  HAW1  CAW  CBL   108.90  3.000
 C7U  NBP   CAW  CBL   114.05  3.000
 C7U  SBS   NBP  CAV   118.87  3.000
 C7U  SBS   NBP  CAW   122.21  3.000
 C7U  CAV   NBP  CAW   118.39  3.000
 C7U  HAV2  CAV  HAV1  104.87  3.000
 C7U  HAV2  CAV  CBK   109.07  3.000
 C7U  HAV1  CAV  CBK   109.65  3.000
 C7U  HAV2  CAV  NBP   106.87  3.000
 C7U  HAV1  CAV  NBP   110.27  3.000
 C7U  CBK   CAV  NBP   115.53  3.000
 C7U  HBK   CBK  CAB   108.20  3.000
 C7U  HBK   CBK  CAC   108.24  3.000
 C7U  CAB   CBK  CAC   111.11  3.000
 C7U  HBK   CBK  CAV   108.26  3.000
 C7U  CAB   CBK  CAV   112.48  3.000
 C7U  CAC   CBK  CAV   108.43  3.000
 C7U  HAC3  CAC  HAC2  107.51  3.000
 C7U  HAC3  CAC  HAC1  107.76  3.000
 C7U  HAC2  CAC  HAC1  107.54  3.000
 C7U  HAC3  CAC  CBK   111.67  3.000
 C7U  HAC2  CAC  CBK   110.98  3.000
 C7U  HAC1  CAC  CBK   111.20  3.000
 C7U  HAB3  CAB  HAB2  108.13  3.000
 C7U  HAB3  CAB  HAB1  107.18  3.000
 C7U  HAB2  CAB  HAB1  107.48  3.000
 C7U  HAB3  CAB  CBK   111.88  3.000
 C7U  HAB2  CAB  CBK   111.44  3.000
 C7U  HAB1  CAB  CBK   110.52  3.000
 C7U  CBG   SBS  OAF   107.94  3.000
 C7U  CBG   SBS  OAE   105.84  3.000
 C7U  OAF   SBS  OAE   119.37  3.000
 C7U  CBG   SBS  NBP   108.88  3.000
 C7U  OAF   SBS  NBP   107.24  3.000
 C7U  OAE   SBS  NBP   107.26  3.000
 C7U  CAP   CBG  CAR   121.95  3.000
 C7U  CAP   CBG  SBS   119.40  3.000
 C7U  CAR   CBG  SBS   118.64  3.000
 C7U  HAR   CAR  CBJ   122.07  3.000
 C7U  HAR   CAR  CBG   122.83  3.000
 C7U  CBJ   CAR  CBG   115.09  3.000
 C7U  CBI   CBJ  OBD   107.01  3.000
 C7U  CBI   CBJ  CAR   124.65  3.000
 C7U  OBD   CBJ  CAR   128.32  3.000
 C7U  CBH   OBD  CBJ   104.36  3.000
 C7U  NAX   CBH  NAY   127.28  3.000
 C7U  NAX   CBH  OBD   115.53  3.000
 C7U  NAY   CBH  OBD   117.19  3.000
 C7U  HAY   NAY  CAA   119.15  3.000
 C7U  HAY   NAY  CBH   118.85  3.000
 C7U  CAA   NAY  CBH   121.46  3.000
 C7U  HAA3  CAA  HAA2  108.69  3.000
 C7U  HAA3  CAA  HAA1  108.44  3.000
 C7U  HAA2  CAA  HAA1  108.57  3.000
 C7U  HAA3  CAA  NAY   108.20  3.000
 C7U  HAA2  CAA  NAY   111.93  3.000
 C7U  HAA1  CAA  NAY   110.94  3.000
 C7U  CBI   NAX  CBH   103.90  3.000
 C7U  CAQ   CBI  NAX   131.60  3.000
 C7U  CAQ   CBI  CBJ   119.19  3.000
 C7U  NAX   CBI  CBJ   109.20  3.000
 C7U  HAQ   CAQ  CAP   120.71  3.000
 C7U  HAQ   CAQ  CBI   121.40  3.000
 C7U  CAP   CAQ  CBI   117.89  3.000
 C7U  HAP   CAP  CAQ   118.83  3.000
 C7U  HAP   CAP  CBG   119.95  3.000
 C7U  CAQ   CAP  CBG   121.19  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
 C7U  CONST_01  CAK   CAL  CAN  CBF     0.00   0.0  0
 C7U  CONST_02  CAK   CAM  CAO  CBF     0.00   0.0  0
 C7U  CONST_03  CAM   CAO  CBF  CAN     0.00   0.0  0
 C7U  CONST_04  CAM   CAK  CAL  CAN     0.00   0.0  0
 C7U  CONST_05  CAO   CBF  CAN  CAL     0.00   0.0  0
 C7U  CONST_06  CAO   CAM  CAK  CAL     0.00   0.0  0
 C7U  CONST_07  OBD   CBJ  CAR  CBG   180.00   0.0  0
 C7U  CONST_08  CBI   CBJ  CAR  CBG     0.00   0.0  0
 C7U  CONST_09  CBI   CAQ  CAP  CBG     0.00   0.0  0
 C7U  CONST_10  CAQ   CAP  CBG  CAR     0.00   0.0  0
 C7U  CONST_11  CBH   OBD  CBJ  CAR   180.00   0.0  0
 C7U  CONST_12  NAX   CBI  CBJ  CAR   180.00   0.0  0
 C7U  CONST_13  CAQ   CBI  CBJ  CAR     0.00   0.0  0
 C7U  CONST_14  CAP   CBG  CAR  CBJ     0.00   0.0  0
 C7U  CONST_15  NAX   CBH  OBD  CBJ     0.00   0.0  0
 C7U  CONST_16  CBH   NAX  CBI  CBJ     0.00   0.0  0
 C7U  CONST_17  CAP   CAQ  CBI  CBJ     0.00   0.0  0
 C7U  CONST_18  NAX   CBI  CBJ  OBD     0.00   0.0  0
 C7U  CONST_19  CAQ   CBI  CBJ  OBD   180.00   0.0  0
 C7U  CONST_20  CBI   NAX  CBH  OBD     0.00   0.0  0
 C7U  CONST_21  CBI   CBJ  OBD  CBH     0.00   0.0  0
 C7U  CONST_22  CAQ   CBI  NAX  CBH   180.00   0.0  0
 C7U  CONST_23  CAP   CAQ  CBI  NAX   180.00   0.0  0
 C7U  CONST_24  CAL   CAN  CBF  CAU   180.00   0.0  0
 C7U  CONST_25  CAM   CAO  CBF  CAU   180.00   0.0  0
 C7U  CONST_26  CBJ   CAR  CBG  SBS   180.00   0.0  0
 C7U  CONST_27  CAQ   CAP  CBG  SBS   180.00   0.0  0
 C7U  CONST_28  NAY   CBH  OBD  CBJ   180.00   0.0  0
 C7U  CONST_29  CBI   NAX  CBH  NAY   180.00   0.0  0
 C7U  CONST_30  HAL   CAL  CAN  CBF   180.00   0.0  0
 C7U  CONST_31  HAM   CAM  CAO  CBF   180.00   0.0  0
 C7U  CONST_32  HAO   CAO  CBF  CAN   180.00   0.0  0
 C7U  CONST_33  HAK   CAK  CAL  CAN   180.00   0.0  0
 C7U  CONST_34  HAN   CAN  CAL  CAK   180.00   0.0  0
 C7U  CONST_35  HAQ   CAQ  CAP  CBG   180.00   0.0  0
 C7U  CONST_36  HAP   CAP  CBG  CAR   180.00   0.0  0
 C7U  CONST_37  HAR   CAR  CBJ  OBD     0.00   0.0  0
 C7U  CONST_38  CAA   NAY  CBH  OBD   180.00   0.0  0
 C7U  CONST_39  NAX   CBH  NAY  CAA     0.00   0.0  0
 C7U  CONST_40  HAY   NAY  CBH  OBD     0.00   0.0  0
 C7U  Var_01    CBO   CAT  OBB  CBQ    38.78  30.0  1
 C7U  Var_02    HAS1  CAS  OBA  CBQ   -82.68  30.0  1
 C7U  Var_03    CAN   CBF  CAU  CBN    93.43  30.0  2
 C7U  Var_04    CAR   CBG  SBS  NBP    83.70  30.0  2
 C7U  Var_05    OAD   CBE  OBC  CBO    -9.93  30.0  3
 C7U  Var_06    CBG   SBS  NBP  CAW   100.43  30.0  3
 C7U  Var_07    HAA1  CAA  NAY  CBH   -55.79  30.0  3
 C7U  Var_08    CBN   NAZ  CBE  OBC  -162.89  30.0  2
 C7U  Var_09    CAV   NBP  CAW  CBL    72.42  30.0  3
 C7U  Var_10    CBK   CAV  NBP  CAW    98.38  30.0  3
 C7U  Var_11    CAC   CBK  CAV  NBP  -177.31  30.0  3
 C7U  Var_12    HAC1  CAC  CBK  CAV    62.04  30.0  3
 C7U  Var_13    HAB1  CAB  CBK  CAV  -177.66  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
 C7U  chir_01  CBR  CBM  CBQ  CBO  positiv
 C7U  chir_02  CBM  CL   CBR  CAS  positiv
 C7U  chir_03  CBQ  OBA  OBB  CBR  positiv
 C7U  chir_04  CBO  OBC  CBR  CAT  positiv
 C7U  chir_05  CBN  NAZ  CAU  CBL  negativ
 C7U  chir_06  CBL  OAG  CBN  CAW  negativ

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
 C7U  plan-1  CAU  0.020
 C7U  plan-1  CBF  0.020
 C7U  plan-1  CAN  0.020
 C7U  plan-1  CAL  0.020
 C7U  plan-1  CAK  0.020
 C7U  plan-1  CAM  0.020
 C7U  plan-1  CAO  0.020
 C7U  plan-1  HAN  0.020
 C7U  plan-1  HAO  0.020
 C7U  plan-1  HAL  0.020
 C7U  plan-1  HAK  0.020
 C7U  plan-1  HAM  0.020
 C7U  plan-2  SBS  0.020
 C7U  plan-2  CBG  0.020
 C7U  plan-2  CAR  0.020
 C7U  plan-2  CBJ  0.020
 C7U  plan-2  OBD  0.020
 C7U  plan-2  CBH  0.020
 C7U  plan-2  NAY  0.020
 C7U  plan-2  NAX  0.020
 C7U  plan-2  CBI  0.020
 C7U  plan-2  CAQ  0.020
 C7U  plan-2  CAP  0.020
 C7U  plan-2  HAR  0.020
 C7U  plan-2  HAP  0.020
 C7U  plan-2  HAQ  0.020
 C7U  plan-3  CBH  0.020
 C7U  plan-3  NAY  0.020
 C7U  plan-3  CAA  0.020
 C7U  plan-3  HAY  0.020
 C7U  plan-4  OBC  0.020
 C7U  plan-4  CBE  0.020
 C7U  plan-4  OAD  0.020
 C7U  plan-4  NAZ  0.020

