# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 15:31:30 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
#
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
 C7J  C7J  '(3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate'  ligand  75  39  .  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_C7J
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
 C7J  CBN   C   CH1   0  -0.407  -5.4966   0.1157  -0.7794
 C7J  CBI   C   CH1   0  -0.304  -5.0200  -1.2557  -0.3190
 C7J  CL    CL  CL    0  -0.134  -6.3646  -2.1033   0.5414
 C7J  CAT   C   CH2   0  -0.144  -4.7210  -1.9609  -1.6302
 C7J  OAZ   O   O2    0  -0.479  -5.6983  -1.4694  -2.5309
 C7J  CBM   C   CH1   0   0.347  -5.9612  -0.1393  -2.2338
 C7J  OBA   O   O2    0  -0.491  -5.1952   0.7183  -3.0448
 C7J  CAU   C   CH2   0  -0.180  -4.7667   1.8090  -2.2538
 C7J  CBK   C   CH1   0   0.022  -4.4203   1.2017  -0.9055
 C7J  OBB   O   O2    0  -0.499  -3.1356   0.5922  -0.9312
 C7J  CBC   C   C     0   0.782  -2.0867   1.3226  -0.5181
 C7J  OAD   O   O     0  -0.487  -2.1589   2.4918  -0.2125
 C7J  NAY   N   NH1   0  -0.656  -0.9651   0.5749  -0.5255
 C7J  CBJ   C   CH1   0  -0.077   0.2257   0.9725   0.1927
 C7J  CAV   C   CH2   0  -0.547   0.2622   0.2954   1.5775
 C7J  CBE   C   CR6   0   0.160  -1.0030   0.5490   2.3466
 C7J  CAN   C   CR16  0  -0.299  -2.0541  -0.3640   2.3134
 C7J  CAL   C   CR16  0  -0.223  -3.2541  -0.0931   2.9584
 C7J  CAK   C   CR16  0  -0.243  -3.4168   1.0962   3.6550
 C7J  CAM   C   CR16  0  -0.215  -2.3699   2.0081   3.7063
 C7J  CAO   C   CR16  0  -0.260  -1.1760   1.7357   3.0542
 C7J  CBH   C   CH1   0   0.019   1.4609   0.6712  -0.6677
 C7J  OAG   O   OH1   0  -0.642   1.6165  -0.7055  -0.9073
 C7J  CAX   C   CH2   0  -0.324   2.7071   1.3318  -0.0710
 C7J  NBL   N   N     0  -0.589   3.9320   0.9557  -0.7491
 C7J  CAW   C   CH2   0  -0.262   4.1094   1.3218  -2.1457
 C7J  CBG   C   CH1   0  -0.248   4.3296   2.8164  -2.3760
 C7J  CAB   C   CH3   0  -0.654   5.5855   3.3229  -1.6796
 C7J  CAA   C   CH3   0  -0.632   4.3867   3.0799  -3.8772
 C7J  SBO   S   S     0   1.379   5.1225   0.2582   0.1423
 C7J  OAE   O   OS    0  -0.667   6.2547   0.0440  -0.7480
 C7J  OAF   O   OS    0  -0.671   5.3295   1.0271   1.3644
 C7J  CBF   C   CR6   0  -0.258   4.4675  -1.3010   0.6169
 C7J  CAR   C   CR16  0  -0.210   4.4107  -2.3276  -0.3259
 C7J  CAP   C   CR16  0  -0.285   3.8496  -3.5402   0.0040
 C7J  CBD   C   CR6   0   0.374   3.3176  -3.7647   1.2885
 C7J  NAC   N   NH2   0  -0.809   2.7248  -4.9453   1.5965
 C7J  CAQ   C   CR16  0  -0.284   3.3821  -2.7196   2.2248
 C7J  CAS   C   CR16  0  -0.238   3.9566  -1.5078   1.8950
 C7J  HBN   H   HCH1  0   0.312  -6.3018   0.5008  -0.1555
 C7J  HBI   H   HCH1  0   0.305  -4.1799  -1.2386   0.3691
 C7J  HBM   H   HCH1  0   0.223  -7.0285   0.0393  -2.3975
 C7J  HBK   H   HCH1  0   0.273  -4.4826   1.9237  -0.0930
 C7J  HAT1  H   HCH2  0   0.228  -3.7065  -1.7103  -1.9566
 C7J  HAT2  H   HCH2  0   0.248  -4.8026  -3.0450  -1.5739
 C7J  HAU1  H   HCH2  0   0.246  -3.9246   2.2984  -2.7429
 C7J  HAU2  H   HCH2  0   0.219  -5.5649   2.5496  -2.1232
 C7J  HAY   H   HNH1  0   0.372  -1.0642  -0.4080  -0.7334
 C7J  HBJ   H   HCH1  0   0.263   0.1737   2.0539   0.3313
 C7J  HAV1  H   HCH2  0   0.237   0.4048  -0.7818   1.4549
 C7J  HAV2  H   HCH2  0   0.244   1.1184   0.6679   2.1441
 C7J  HBH   H   HCH1  0   0.249   1.2656   1.1157  -1.6482
 C7J  HAN   H   HCR6  0   0.216  -1.9344  -1.3008   1.7804
 C7J  HAO   H   HCR6  0   0.215  -0.3686   2.4582   3.0912
 C7J  HAL   H   HCR6  0   0.236  -4.0615  -0.8139   2.9203
 C7J  HAK   H   HCR6  0   0.237  -4.3499   1.3088   4.1608
 C7J  HAM   H   HCR6  0   0.236  -2.4843   2.9346   4.2547
 C7J  HAG   H   HOH1  0   0.449   2.0130  -1.1335  -0.1410
 C7J  HAX1  H   HCH2  0   0.261   2.5735   2.4171  -0.1045
 C7J  HAX2  H   HCH2  0   0.254   2.7976   1.0885   0.9886
 C7J  HAW1  H   HCH2  0   0.254   4.9499   0.7609  -2.5534
 C7J  HAW2  H   HCH2  0   0.249   3.2273   0.9886  -2.6988
 C7J  HBG   H   HCH1  0   0.219   3.4676   3.3611  -1.9730
 C7J  HAB1  H   HCH3  0   0.213   6.4731   2.8086  -2.0540
 C7J  HAB2  H   HCH3  0   0.227   5.7193   4.3911  -1.8559
 C7J  HAB3  H   HCH3  0   0.225   5.5441   3.1752  -0.5998
 C7J  HAA1  H   HCH3  0   0.225   3.4730   2.7550  -4.3784
 C7J  HAA2  H   HCH3  0   0.229   4.5174   4.1428  -4.0826
 C7J  HAA3  H   HCH3  0   0.209   5.2250   2.5491  -4.3349
 C7J  HAR   H   HCR6  0   0.257   4.8034  -2.1853  -1.3245
 C7J  HAS   H   HCR6  0   0.261   3.9985  -0.7265   2.6421
 C7J  HAP   H   HCR6  0   0.249   3.8146  -4.3308  -0.7347
 C7J  HAC1  H   HNH2  0   0.376   2.9146  -5.7430   1.0134
 C7J  HAC2  H   HNH2  0   0.370   2.5734  -5.1672   2.5659
 C7J  HAQ   H   HCR6  0   0.249   2.9861  -2.8664   3.2218

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
 C7J  CBN  CBI   single    1.523  0.020  1.523
 C7J  CBN  CBM   single    1.548  0.020  1.548
 C7J  CBN  CBK   single    1.534  0.020  1.534
 C7J  CBI  CL    single    1.807  0.020  1.807
 C7J  CBI  CAT   single    1.519  0.020  1.519
 C7J  CAT  OAZ   single    1.417  0.020  1.417
 C7J  OAZ  CBM   single    1.388  0.020  1.388
 C7J  CBM  OBA   single    1.407  0.020  1.407
 C7J  OBA  CAU   single    1.414  0.020  1.414
 C7J  CAU  CBK   single    1.519  0.020  1.519
 C7J  CBK  OBB   single    1.422  0.020  1.422
 C7J  OBB  CBC   single    1.343  0.020  1.343
 C7J  CBC  OAD   double    1.211  0.020  1.211
 C7J  CBC  NAY   single    1.348  0.020  1.348
 C7J  NAY  CBJ   single    1.446  0.020  1.446
 C7J  CBJ  CAV   single    1.542  0.020  1.542
 C7J  CBJ  CBH   single    1.535  0.020  1.535
 C7J  CAV  CBE   single    1.502  0.020  1.502
 C7J  CBE  CAN   aromatic  1.393  0.020  1.393
 C7J  CBE  CAO   aromatic  1.392  0.020  1.392
 C7J  CAN  CAL   aromatic  1.389  0.020  1.389
 C7J  CAL  CAK   aromatic  1.388  0.020  1.388
 C7J  CAK  CAM   aromatic  1.389  0.020  1.389
 C7J  CAM  CAO   aromatic  1.387  0.020  1.387
 C7J  CBH  OAG   single    1.406  0.020  1.406
 C7J  CBH  CAX   single    1.531  0.020  1.531
 C7J  CAX  NBL   single    1.450  0.020  1.450
 C7J  NBL  CAW   single    1.455  0.020  1.455
 C7J  NBL  SBO   single    1.643  0.020  1.643
 C7J  CAW  CBG   single    1.528  0.020  1.528
 C7J  CBG  CAB   single    1.523  0.020  1.523
 C7J  CBG  CAA   single    1.525  0.020  1.525
 C7J  SBO  OAE   double    1.456  0.020  1.456
 C7J  SBO  OAF   double    1.459  0.020  1.459
 C7J  SBO  CBF   single    1.757  0.020  1.757
 C7J  CBF  CAR   aromatic  1.395  0.020  1.395
 C7J  CBF  CAS   aromatic  1.392  0.020  1.392
 C7J  CAR  CAP   aromatic  1.376  0.020  1.376
 C7J  CAP  CBD   aromatic  1.408  0.020  1.408
 C7J  CBD  NAC   single    1.357  0.020  1.357
 C7J  CBD  CAQ   aromatic  1.405  0.020  1.405
 C7J  CAQ  CAS   aromatic  1.381  0.020  1.381
 C7J  CBN  HBN   single    0.970  0.020  1.090
 C7J  CBI  HBI   single    0.970  0.020  1.090
 C7J  CBM  HBM   single    0.970  0.020  1.090
 C7J  CBK  HBK   single    0.970  0.020  1.090
 C7J  CAT  HAT1  single    0.970  0.020  1.090
 C7J  CAT  HAT2  single    0.970  0.020  1.090
 C7J  CAU  HAU1  single    0.970  0.020  1.090
 C7J  CAU  HAU2  single    0.970  0.020  1.090
 C7J  NAY  HAY   single    0.890  0.020  1.040
 C7J  CBJ  HBJ   single    0.970  0.020  1.090
 C7J  CAV  HAV1  single    0.970  0.020  1.090
 C7J  CAV  HAV2  single    0.970  0.020  1.090
 C7J  CBH  HBH   single    0.970  0.020  1.090
 C7J  CAN  HAN   single    0.930  0.020  1.080
 C7J  CAO  HAO   single    0.930  0.020  1.080
 C7J  CAL  HAL   single    0.930  0.020  1.080
 C7J  CAK  HAK   single    0.930  0.020  1.080
 C7J  CAM  HAM   single    0.930  0.020  1.080
 C7J  OAG  HAG   single    0.850  0.020  0.980
 C7J  CAX  HAX1  single    0.970  0.020  1.090
 C7J  CAX  HAX2  single    0.970  0.020  1.090
 C7J  CAW  HAW1  single    0.970  0.020  1.090
 C7J  CAW  HAW2  single    0.970  0.020  1.090
 C7J  CBG  HBG   single    0.970  0.020  1.090
 C7J  CAB  HAB1  single    0.970  0.020  1.090
 C7J  CAB  HAB2  single    0.970  0.020  1.090
 C7J  CAB  HAB3  single    0.970  0.020  1.090
 C7J  CAA  HAA1  single    0.970  0.020  1.090
 C7J  CAA  HAA2  single    0.970  0.020  1.090
 C7J  CAA  HAA3  single    0.970  0.020  1.090
 C7J  CAR  HAR   single    0.930  0.020  1.080
 C7J  CAS  HAS   single    0.930  0.020  1.080
 C7J  CAP  HAP   single    0.930  0.020  1.080
 C7J  NAC  HAC1  single    0.890  0.020  1.040
 C7J  NAC  HAC2  single    0.890  0.020  1.040
 C7J  CAQ  HAQ   single    0.930  0.020  1.080

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
 C7J  HBN   CBN  CBK   108.39  3.000
 C7J  HBN   CBN  CBM   112.00  3.000
 C7J  CBK   CBN  CBM   104.47  3.000
 C7J  HBN   CBN  CBI   112.12  3.000
 C7J  CBK   CBN  CBI   116.27  3.000
 C7J  CBM   CBN  CBI   103.27  3.000
 C7J  HBI   CBI  CAT   113.70  3.000
 C7J  HBI   CBI  CL    106.34  3.000
 C7J  CAT   CBI  CL    109.86  3.000
 C7J  HBI   CBI  CBN   114.80  3.000
 C7J  CAT   CBI  CBN   102.64  3.000
 C7J  CL    CBI  CBN   109.48  3.000
 C7J  HAT2  CAT  HAT1  108.23  3.000
 C7J  HAT2  CAT  OAZ   109.06  3.000
 C7J  HAT1  CAT  OAZ   111.72  3.000
 C7J  HAT2  CAT  CBI   113.77  3.000
 C7J  HAT1  CAT  CBI   109.49  3.000
 C7J  OAZ   CAT  CBI   104.60  3.000
 C7J  CBM   OAZ  CAT   109.08  3.000
 C7J  HBM   CBM  OBA   110.20  3.000
 C7J  HBM   CBM  OAZ   108.00  3.000
 C7J  OBA   CBM  OAZ   110.95  3.000
 C7J  HBM   CBM  CBN   113.97  3.000
 C7J  OBA   CBM  CBN   106.13  3.000
 C7J  OAZ   CBM  CBN   107.59  3.000
 C7J  CAU   OBA  CBM   108.22  3.000
 C7J  HAU2  CAU  HAU1  108.21  3.000
 C7J  HAU2  CAU  CBK   109.29  3.000
 C7J  HAU1  CAU  CBK   113.69  3.000
 C7J  HAU2  CAU  OBA   111.53  3.000
 C7J  HAU1  CAU  OBA   109.24  3.000
 C7J  CBK   CAU  OBA   104.91  3.000
 C7J  HBK   CBK  OBB   110.45  3.000
 C7J  HBK   CBK  CAU   112.60  3.000
 C7J  OBB   CBK  CAU   111.19  3.000
 C7J  HBK   CBK  CBN   111.59  3.000
 C7J  OBB   CBK  CBN   109.38  3.000
 C7J  CAU   CBK  CBN   101.30  3.000
 C7J  CBC   OBB  CBK   117.83  3.000
 C7J  NAY   CBC  OAD   125.93  3.000
 C7J  NAY   CBC  OBB   110.27  3.000
 C7J  OAD   CBC  OBB   123.79  3.000
 C7J  HAY   NAY  CBJ   116.79  3.000
 C7J  HAY   NAY  CBC   117.36  3.000
 C7J  CBJ   NAY  CBC   121.99  3.000
 C7J  HBJ   CBJ  CBH   107.70  3.000
 C7J  HBJ   CBJ  CAV   108.79  3.000
 C7J  CBH   CBJ  CAV   113.46  3.000
 C7J  HBJ   CBJ  NAY   107.23  3.000
 C7J  CBH   CBJ  NAY   109.28  3.000
 C7J  CAV   CBJ  NAY   110.16  3.000
 C7J  HAV2  CAV  HAV1  106.97  3.000
 C7J  HAV2  CAV  CBE   109.70  3.000
 C7J  HAV1  CAV  CBE   109.48  3.000
 C7J  HAV2  CAV  CBJ   109.56  3.000
 C7J  HAV1  CAV  CBJ   109.57  3.000
 C7J  CBE   CAV  CBJ   111.46  3.000
 C7J  CAO   CBE  CAN   118.50  3.000
 C7J  CAO   CBE  CAV   120.58  3.000
 C7J  CAN   CBE  CAV   120.85  3.000
 C7J  HAN   CAN  CAL   119.48  3.000
 C7J  HAN   CAN  CBE   119.65  3.000
 C7J  CAL   CAN  CBE   120.87  3.000
 C7J  HAL   CAL  CAK   120.04  3.000
 C7J  HAL   CAL  CAN   119.86  3.000
 C7J  CAK   CAL  CAN   120.10  3.000
 C7J  HAK   CAK  CAM   120.23  3.000
 C7J  HAK   CAK  CAL   120.26  3.000
 C7J  CAM   CAK  CAL   119.51  3.000
 C7J  HAM   CAM  CAO   119.80  3.000
 C7J  HAM   CAM  CAK   120.05  3.000
 C7J  CAO   CAM  CAK   120.15  3.000
 C7J  HAO   CAO  CAM   119.60  3.000
 C7J  HAO   CAO  CBE   119.53  3.000
 C7J  CAM   CAO  CBE   120.87  3.000
 C7J  HBH   CBH  CAX   108.61  3.000
 C7J  HBH   CBH  OAG   105.36  3.000
 C7J  CAX   CBH  OAG   113.50  3.000
 C7J  HBH   CBH  CBJ   106.19  3.000
 C7J  CAX   CBH  CBJ   110.59  3.000
 C7J  OAG   CBH  CBJ   112.13  3.000
 C7J  HAG   OAG  CBH   110.18  3.000
 C7J  HAX2  CAX  HAX1  105.13  3.000
 C7J  HAX2  CAX  NBL   109.05  3.000
 C7J  HAX1  CAX  NBL   110.25  3.000
 C7J  HAX2  CAX  CBH   110.47  3.000
 C7J  HAX1  CAX  CBH   108.46  3.000
 C7J  NBL   CAX  CBH   113.17  3.000
 C7J  SBO   NBL  CAW   122.65  3.000
 C7J  SBO   NBL  CAX   117.95  3.000
 C7J  CAW   NBL  CAX   119.13  3.000
 C7J  HAW2  CAW  HAW1  106.04  3.000
 C7J  HAW2  CAW  CBG   109.76  3.000
 C7J  HAW1  CAW  CBG   109.63  3.000
 C7J  HAW2  CAW  NBL   108.10  3.000
 C7J  HAW1  CAW  NBL   108.89  3.000
 C7J  CBG   CAW  NBL   114.10  3.000
 C7J  HBG   CBG  CAA   107.78  3.000
 C7J  HBG   CBG  CAB   108.36  3.000
 C7J  CAA   CBG  CAB   111.21  3.000
 C7J  HBG   CBG  CAW   108.50  3.000
 C7J  CAA   CBG  CAW   108.82  3.000
 C7J  CAB   CBG  CAW   112.04  3.000
 C7J  HAB3  CAB  HAB2  107.29  3.000
 C7J  HAB3  CAB  HAB1  107.85  3.000
 C7J  HAB2  CAB  HAB1  107.81  3.000
 C7J  HAB3  CAB  CBG   112.11  3.000
 C7J  HAB2  CAB  CBG   110.67  3.000
 C7J  HAB1  CAB  CBG   110.91  3.000
 C7J  HAA3  CAA  HAA2  107.61  3.000
 C7J  HAA3  CAA  HAA1  107.77  3.000
 C7J  HAA2  CAA  HAA1  107.70  3.000
 C7J  HAA3  CAA  CBG   110.92  3.000
 C7J  HAA2  CAA  CBG   111.00  3.000
 C7J  HAA1  CAA  CBG   111.66  3.000
 C7J  CBF   SBO  OAF   107.12  3.000
 C7J  CBF   SBO  OAE   108.94  3.000
 C7J  OAF   SBO  OAE   118.65  3.000
 C7J  CBF   SBO  NBL   104.67  3.000
 C7J  OAF   SBO  NBL   109.50  3.000
 C7J  OAE   SBO  NBL   107.11  3.000
 C7J  CAS   CBF  CAR   119.76  3.000
 C7J  CAS   CBF  SBO   121.12  3.000
 C7J  CAR   CBF  SBO   119.07  3.000
 C7J  HAR   CAR  CAP   119.00  3.000
 C7J  HAR   CAR  CBF   120.79  3.000
 C7J  CAP   CAR  CBF   120.20  3.000
 C7J  HAP   CAP  CBD   119.59  3.000
 C7J  HAP   CAP  CAR   119.54  3.000
 C7J  CBD   CAP  CAR   120.87  3.000
 C7J  CAQ   CBD  NAC   121.08  3.000
 C7J  CAQ   CBD  CAP   118.17  3.000
 C7J  NAC   CBD  CAP   120.72  3.000
 C7J  HAC2  NAC  HAC1  114.33  3.000
 C7J  HAC2  NAC  CBD   118.46  3.000
 C7J  HAC1  NAC  CBD   118.42  3.000
 C7J  HAQ   CAQ  CAS   119.41  3.000
 C7J  HAQ   CAQ  CBD   119.74  3.000
 C7J  CAS   CAQ  CBD   120.85  3.000
 C7J  HAS   CAS  CAQ   119.00  3.000
 C7J  HAS   CAS  CBF   120.84  3.000
 C7J  CAQ   CAS  CBF   120.16  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
 C7J  CONST_01  CAK   CAL  CAN  CBE     0.00   0.0  0
 C7J  CONST_02  CAK   CAM  CAO  CBE     0.00   0.0  0
 C7J  CONST_03  CAM   CAO  CBE  CAN     0.00   0.0  0
 C7J  CONST_04  CAM   CAK  CAL  CAN     0.00   0.0  0
 C7J  CONST_05  CAO   CBE  CAN  CAL     0.00   0.0  0
 C7J  CONST_06  CAO   CAM  CAK  CAL     0.00   0.0  0
 C7J  CONST_07  CBD   CAP  CAR  CBF     0.00   0.0  0
 C7J  CONST_08  CBD   CAQ  CAS  CBF     0.00   0.0  0
 C7J  CONST_09  CAQ   CAS  CBF  CAR     0.00   0.0  0
 C7J  CONST_10  CAQ   CBD  CAP  CAR     0.00   0.0  0
 C7J  CONST_11  CAS   CBF  CAR  CAP     0.00   0.0  0
 C7J  CONST_12  CAS   CAQ  CBD  CAP     0.00   0.0  0
 C7J  CONST_13  CAL   CAN  CBE  CAV   180.00   0.0  0
 C7J  CONST_14  CAM   CAO  CBE  CAV   180.00   0.0  0
 C7J  CONST_15  CAP   CAR  CBF  SBO   180.00   0.0  0
 C7J  CONST_16  CAQ   CAS  CBF  SBO   180.00   0.0  0
 C7J  CONST_17  NAC   CBD  CAP  CAR   180.00   0.0  0
 C7J  CONST_18  CAS   CAQ  CBD  NAC   180.00   0.0  0
 C7J  CONST_19  HAL   CAL  CAN  CBE   180.00   0.0  0
 C7J  CONST_20  HAM   CAM  CAO  CBE   180.00   0.0  0
 C7J  CONST_21  HAO   CAO  CBE  CAN   180.00   0.0  0
 C7J  CONST_22  HAK   CAK  CAL  CAN   180.00   0.0  0
 C7J  CONST_23  HAN   CAN  CAL  CAK   180.00   0.0  0
 C7J  CONST_24  HAP   CAP  CAR  CBF   180.00   0.0  0
 C7J  CONST_25  HAQ   CAQ  CAS  CBF   180.00   0.0  0
 C7J  CONST_26  HAS   CAS  CBF  CAR   180.00   0.0  0
 C7J  CONST_27  HAR   CAR  CAP  CBD   180.00   0.0  0
 C7J  Var_01    CBK   CAU  OBA  CBM    39.16  30.0  1
 C7J  Var_02    HAT1  CAT  OAZ  CBM   -83.39  30.0  1
 C7J  Var_03    CAN   CBE  CAV  CBJ    94.38  30.0  2
 C7J  Var_04    CAR   CBF  SBO  NBL    75.84  30.0  2
 C7J  Var_05    OAD   CBC  OBB  CBK    -5.17  30.0  3
 C7J  Var_06    CBF   SBO  NBL  CAX    67.29  30.0  3
 C7J  Var_07    CBJ   NAY  CBC  OBB  -163.18  30.0  2
 C7J  Var_08    CAW   NBL  CAX  CBH    63.54  30.0  3
 C7J  Var_09    CBG   CAW  NBL  CAX    70.95  30.0  3
 C7J  Var_10    CAB   CBG  CAW  NBL    61.17  30.0  3
 C7J  Var_11    HAB1  CAB  CBG  CAW    60.55  30.0  3
 C7J  Var_12    HAA1  CAA  CBG  CAW    58.34  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
 C7J  chir_01  CBN  CBI  CBM  CBK  positiv
 C7J  chir_02  CBI  CL   CBN  CAT  positiv
 C7J  chir_03  CBM  OAZ  OBA  CBN  positiv
 C7J  chir_04  CBK  OBB  CBN  CAU  positiv
 C7J  chir_05  CBJ  NAY  CAV  CBH  negativ
 C7J  chir_06  CBH  OAG  CBJ  CAX  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
 C7J  plan-1  CAV   0.020
 C7J  plan-1  CBE   0.020
 C7J  plan-1  CAN   0.020
 C7J  plan-1  CAL   0.020
 C7J  plan-1  CAK   0.020
 C7J  plan-1  CAM   0.020
 C7J  plan-1  CAO   0.020
 C7J  plan-1  HAN   0.020
 C7J  plan-1  HAO   0.020
 C7J  plan-1  HAL   0.020
 C7J  plan-1  HAK   0.020
 C7J  plan-1  HAM   0.020
 C7J  plan-2  SBO   0.020
 C7J  plan-2  CBF   0.020
 C7J  plan-2  CAR   0.020
 C7J  plan-2  CAP   0.020
 C7J  plan-2  CBD   0.020
 C7J  plan-2  NAC   0.020
 C7J  plan-2  CAQ   0.020
 C7J  plan-2  CAS   0.020
 C7J  plan-2  HAR   0.020
 C7J  plan-2  HAS   0.020
 C7J  plan-2  HAP   0.020
 C7J  plan-2  HAQ   0.020
 C7J  plan-3  CBD   0.020
 C7J  plan-3  NAC   0.020
 C7J  plan-3  HAC1  0.020
 C7J  plan-3  HAC2  0.020
 C7J  plan-4  OBB   0.020
 C7J  plan-4  CBC   0.020
 C7J  plan-4  OAD   0.020
 C7J  plan-4  NAY   0.020

