# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 00:47:02 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[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
 CA7  CA7  '7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  82  36  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CA7
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
 CA7  C1    C  CH1   0   0.215  -5.7936   0.2481  -0.9875
 CA7  O1    O  O2    0  -0.517  -4.7435   0.3000  -0.0616
 CA7  C2    C  CH1   0  -0.006  -6.9648   1.0676  -0.4419
 CA7  O2    O  OH1   0  -0.690  -6.6414   2.4164  -0.2349
 CA7  C3    C  CH1   0  -0.009  -7.5150   0.3993   0.8152
 CA7  O3    O  OH1   0  -0.677  -8.6728   1.0513   1.2844
 CA7  C4    C  CH1   0   0.031  -7.8975  -1.0415   0.4995
 CA7  O4    O  OH1   0  -0.673  -8.2890  -1.7432   1.6548
 CA7  C5    C  CH1   0  -0.013  -6.7021  -1.7763  -0.1084
 CA7  O5    O  O2    0  -0.496  -6.1980  -1.0628  -1.2290
 CA7  C6    C  CH2   0  -0.161  -7.0811  -3.1577  -0.5997
 CA7  O6    O  OH1   0  -0.665  -5.9192  -3.8208  -1.0387
 CA7  OAB   O  OH1   0  -0.670  -1.9261  -2.7677  -0.9616
 CA7  OAF   O  OH1   0  -0.668  -1.1203   3.1381   0.9629
 CA7  OAG   O  OH1   0  -0.671  -3.8149   2.9024   0.0913
 CA7  CAH   C  CH2   0  -0.412   5.4660   0.3594   0.0327
 CA7  CAI   C  CH2   0  -0.426   4.0951  -0.0813   0.5301
 CA7  CAJ   C  CH2   0  -0.411   6.6204  -0.4077   0.6642
 CA7  CAK   C  CH2   0  -0.428  13.3530   0.1729  -0.1049
 CA7  CAL   C  CH2   0  -0.465   2.9654   0.7438  -0.0747
 CA7  CAM   C  CH2   0  -0.423   7.9770   0.0037   0.1044
 CA7  CAN   C  CH2   0  -0.430  12.9093  -1.2850  -0.0462
 CA7  CAO   C  CH2   0  -0.428  12.2788   1.0430  -0.7480
 CA7  CAP   C  CH2   0  -0.142   1.6026   0.2700   0.3837
 CA7  CAS   C  CH2   0  -0.398   9.1443  -0.7411   0.7430
 CA7  CAT   C  CH2   0  -0.412  11.5674  -1.4270   0.6652
 CA7  CAU   C  CH2   0  -0.421  10.9370   0.8926  -0.0360
 CA7  OAV   O  O2    0  -0.495  -1.1700  -0.1279  -0.6385
 CA7  OAX   O  O2    0  -0.503   0.6178   1.1555  -0.1310
 CA7  CAZ   C  CH1   0  -0.223  10.4798  -0.5655   0.0217
 CA7  CBB   C  CH1   0  -0.011  -2.4806  -0.5514  -0.3262
 CA7  CBF   C  CH1   0  -0.025  -1.5149   2.1350   0.0622
 CA7  CBG   C  CH1   0   0.012  -2.9699   1.8051   0.3552
 CA7  CBH   C  CH1   0   0.302  -0.6799   0.8683   0.2228
 CA7  CBJ   C  CH1   0   0.021  -3.4444   0.6325  -0.4957
 CA7  H1    H  HCH1  0   0.254  -5.4697   0.6466  -1.9564
 CA7  H2    H  HCH1  0   0.234  -7.7507   1.0487  -1.2066
 CA7  HO2   H  HOH1  0   0.449  -5.7282   2.4969   0.0851
 CA7  H3    H  HCH1  0   0.212  -6.7368   0.3884   1.5935
 CA7  HO3   H  HOH1  0   0.453  -8.4241   1.9368   1.5685
 CA7  H4    H  HCH1  0   0.211  -8.7115  -1.0246  -0.2438
 CA7  HO4   H  HOH1  0   0.455  -9.0594  -1.3015   2.0261
 CA7  H5    H  HCH1  0   0.229  -5.9237  -1.8777   0.6610
 CA7  H6    H  HCH2  0   0.212  -7.5663  -3.6950   0.2212
 CA7  H6A   H  HCH2  0   0.196  -7.8231  -3.0564  -1.4039
 CA7  HO6   H  HOH1  0   0.456  -6.1618  -4.7208  -1.2738
 CA7  HOAB  H  HOH1  0   0.455  -2.1809  -3.5179  -1.5056
 CA7  HOAF  H  HOH1  0   0.457  -0.2540   3.4636   0.6987
 CA7  HOAG  H  HOH1  0   0.466  -3.6081   3.6090   0.7129
 CA7  HAH   H  HCH2  0   0.209   5.5081   0.2435  -1.0560
 CA7  HAHA  H  HCH2  0   0.210   5.5935   1.4300   0.2268
 CA7  HAI   H  HCH2  0   0.215   3.9493  -1.1413   0.2971
 CA7  HAIA  H  HCH2  0   0.215   4.0589  -0.0013   1.6219
 CA7  HAJ   H  HCH2  0   0.208   6.6072  -0.2570   1.7493
 CA7  HAJA  H  HCH2  0   0.207   6.4776  -1.4824   0.5060
 CA7  HAKA  H  HCH2  0   0.223  14.2941   0.2616  -0.6538
 CA7  HAL   H  HCH2  0   0.223   3.0948   1.7941   0.2042
 CA7  HALA  H  HCH2  0   0.225   3.0199   0.6972  -1.1667
 CA7  HAM   H  HCH2  0   0.205   7.9838  -0.1744  -0.9771
 CA7  HAMA  H  HCH2  0   0.213   8.1021   1.0831   0.2319
 CA7  HAN   H  HCH2  0   0.206  12.8183  -1.6753  -1.0659
 CA7  HANA  H  HCH2  0   0.222  13.6677  -1.8939   0.4525
 CA7  HAO   H  HCH2  0   0.223  12.5877   2.0914  -0.7485
 CA7  HAOA  H  HCH2  0   0.206  12.1622   0.7537  -1.7987
 CA7  HAP   H  HCH2  0   0.210   1.4236  -0.7545   0.0393
 CA7  HAPA  H  HCH2  0   0.207   1.5515   0.2589   1.4803
 CA7  HAR   H  HCH2  0   0.196  -2.7302  -1.3714  -2.2844
 CA7  HARA  H  HCH2  0   0.234  -3.8518  -2.0093  -1.0804
 CA7  HAS   H  HCH2  0   0.203   9.2541  -0.4290   1.7884
 CA7  HASA  H  HCH2  0   0.210   8.9073  -1.8110   0.7718
 CA7  HAT   H  HCH2  0   0.219  11.2547  -2.4755   0.6731
 CA7  HATA  H  HCH2  0   0.201  11.6820  -1.1298   1.7154
 CA7  HAU   H  HCH2  0   0.200  11.0233   1.2772   0.9882
 CA7  HAUA  H  HCH2  0   0.228  10.1867   1.5094  -0.5366
 CA7  HAZ   H  HCH1  0   0.199  10.3466  -0.9138  -1.0130
 CA7  HBB   H  HCH1  0   0.228  -2.5324  -0.8942   0.7205
 CA7  HBF   H  HCH1  0   0.227  -1.4283   2.4712  -0.9823
 CA7  HBG   H  HCH1  0   0.230  -3.0498   1.5062   1.4122
 CA7  HBH   H  HCH1  0   0.187  -0.7405   0.5182   1.2709
 CA7  HBJ   H  HCH1  0   0.240  -3.4540   0.9343  -1.5533
 CA7  CAR   C  CH2   0  -0.185  -2.8136  -1.7095  -1.2416
 CA7  HAK   H  HCH2  0   0.205  13.5482   0.5330   0.9113

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
 CA7  O5   C1    single  1.393  0.020  1.393
 CA7  O1   C1    single  1.401  0.020  1.401
 CA7  C1   C2    single  1.530  0.020  1.530
 CA7  C1   H1    single  0.970  0.020  1.090
 CA7  CBJ  O1    single  1.409  0.020  1.409
 CA7  C3   C2    single  1.526  0.020  1.526
 CA7  C2   O2    single  1.402  0.020  1.402
 CA7  C2   H2    single  0.970  0.020  1.090
 CA7  O2   HO2   single  0.850  0.020  0.980
 CA7  C4   C3    single  1.524  0.020  1.524
 CA7  C3   O3    single  1.409  0.020  1.409
 CA7  C3   H3    single  0.970  0.020  1.090
 CA7  O3   HO3   single  0.850  0.020  0.980
 CA7  C5   C4    single  1.529  0.020  1.529
 CA7  O4   C4    single  1.407  0.020  1.407
 CA7  C4   H4    single  0.970  0.020  1.090
 CA7  O4   HO4   single  0.850  0.020  0.980
 CA7  C6   C5    single  1.514  0.020  1.514
 CA7  C5   O5    single  1.421  0.020  1.421
 CA7  C5   H5    single  0.970  0.020  1.090
 CA7  C6   O6    single  1.408  0.020  1.408
 CA7  C6   H6    single  0.970  0.020  1.090
 CA7  C6   H6A   single  0.970  0.020  1.090
 CA7  O6   HO6   single  0.850  0.020  0.980
 CA7  CAR  OAB   single  1.409  0.020  1.409
 CA7  OAB  HOAB  single  0.850  0.020  0.980
 CA7  OAF  CBF   single  1.405  0.020  1.405
 CA7  OAF  HOAF  single  0.850  0.020  0.980
 CA7  OAG  CBG   single  1.410  0.020  1.410
 CA7  OAG  HOAG  single  0.850  0.020  0.980
 CA7  CAJ  CAH   single  1.523  0.020  1.523
 CA7  CAH  CAI   single  1.523  0.020  1.523
 CA7  CAH  HAH   single  0.970  0.020  1.090
 CA7  CAH  HAHA  single  0.970  0.020  1.090
 CA7  CAL  CAI   single  1.524  0.020  1.524
 CA7  CAI  HAI   single  0.970  0.020  1.090
 CA7  CAI  HAIA  single  0.970  0.020  1.090
 CA7  CAM  CAJ   single  1.524  0.020  1.524
 CA7  CAJ  HAJ   single  0.970  0.020  1.090
 CA7  CAJ  HAJA  single  0.970  0.020  1.090
 CA7  CAO  CAK   single  1.525  0.020  1.525
 CA7  CAN  CAK   single  1.525  0.020  1.525
 CA7  CAK  HAK   single  0.970  0.020  1.090
 CA7  CAK  HAKA  single  0.970  0.020  1.090
 CA7  CAL  CAP   single  1.514  0.020  1.514
 CA7  CAL  HAL   single  0.970  0.020  1.090
 CA7  CAL  HALA  single  0.970  0.020  1.090
 CA7  CAM  CAS   single  1.525  0.020  1.525
 CA7  CAM  HAM   single  0.970  0.020  1.090
 CA7  CAM  HAMA  single  0.970  0.020  1.090
 CA7  CAN  CAT   single  1.525  0.020  1.525
 CA7  CAN  HAN   single  0.970  0.020  1.090
 CA7  CAN  HANA  single  0.970  0.020  1.090
 CA7  CAO  CAU   single  1.526  0.020  1.526
 CA7  CAO  HAO   single  0.970  0.020  1.090
 CA7  CAO  HAOA  single  0.970  0.020  1.090
 CA7  OAX  CAP   single  1.421  0.020  1.421
 CA7  CAP  HAP   single  0.970  0.020  1.090
 CA7  CAP  HAPA  single  0.970  0.020  1.090
 CA7  CBB  CAR   single  1.513  0.020  1.513
 CA7  CAR  HAR   single  0.970  0.020  1.090
 CA7  CAR  HARA  single  0.970  0.020  1.090
 CA7  CAZ  CAS   single  1.528  0.020  1.528
 CA7  CAS  HAS   single  0.970  0.020  1.090
 CA7  CAS  HASA  single  0.970  0.020  1.090
 CA7  CAZ  CAT   single  1.529  0.020  1.529
 CA7  CAT  HAT   single  0.970  0.020  1.090
 CA7  CAT  HATA  single  0.970  0.020  1.090
 CA7  CAZ  CAU   single  1.529  0.020  1.529
 CA7  CAU  HAU   single  0.970  0.020  1.090
 CA7  CAU  HAUA  single  0.970  0.020  1.090
 CA7  CBH  OAV   single  1.405  0.020  1.405
 CA7  OAV  CBB   single  1.412  0.020  1.412
 CA7  OAX  CBH   single  1.375  0.020  1.375
 CA7  CAZ  HAZ   single  0.970  0.020  1.090
 CA7  CBJ  CBB   single  1.536  0.020  1.536
 CA7  CBB  HBB   single  0.970  0.020  1.090
 CA7  CBF  CBG   single  1.520  0.020  1.520
 CA7  CBF  CBH   single  1.526  0.020  1.526
 CA7  CBF  HBF   single  0.970  0.020  1.090
 CA7  CBG  CBJ   single  1.525  0.020  1.525
 CA7  CBG  HBG   single  0.970  0.020  1.090
 CA7  CBH  HBH   single  0.970  0.020  1.090
 CA7  CBJ  HBJ   single  0.970  0.020  1.090

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
 CA7  H1    C1   O5   105.94  3.000
 CA7  H1    C1   C2   110.27  3.000
 CA7  O5    C1   C2   110.10  3.000
 CA7  H1    C1   O1   110.43  3.000
 CA7  C2    C1   O1   108.56  3.000
 CA7  O5    C1   O1   111.53  3.000
 CA7  CBJ   O1   C1   119.74  3.000
 CA7  H2    C2   C3   107.96  3.000
 CA7  H2    C2   O2   106.54  3.000
 CA7  C3    C2   O2   112.50  3.000
 CA7  H2    C2   C1   106.90  3.000
 CA7  O2    C2   C1   113.04  3.000
 CA7  C3    C2   C1   109.58  3.000
 CA7  HO2   O2   C2   110.19  3.000
 CA7  H3    C3   C4   108.34  3.000
 CA7  H3    C3   O3   110.49  3.000
 CA7  C4    C3   O3   107.47  3.000
 CA7  H3    C3   C2   109.39  3.000
 CA7  O3    C3   C2   111.58  3.000
 CA7  C4    C3   C2   109.50  3.000
 CA7  HO3   O3   C3   108.16  3.000
 CA7  H4    C4   C5   108.46  3.000
 CA7  H4    C4   O4   110.84  3.000
 CA7  C5    C4   O4   107.71  3.000
 CA7  H4    C4   C3   108.09  3.000
 CA7  O4    C4   C3   111.79  3.000
 CA7  C5    C4   C3   109.91  3.000
 CA7  HO4   O4   C4   108.09  3.000
 CA7  H5    C5   C6   108.67  3.000
 CA7  H5    C5   O5   110.31  3.000
 CA7  C6    C5   O5   106.91  3.000
 CA7  H5    C5   C4   108.64  3.000
 CA7  O5    C5   C4   110.46  3.000
 CA7  C6    C5   C4   111.82  3.000
 CA7  C5    O5   C1   116.03  3.000
 CA7  H6A   C6   H6   107.14  3.000
 CA7  H6A   C6   O6   111.86  3.000
 CA7  H6    C6   O6   111.62  3.000
 CA7  H6A   C6   C5   108.81  3.000
 CA7  H6    C6   C5   108.38  3.000
 CA7  O6    C6   C5   108.92  3.000
 CA7  HO6   O6   C6   108.00  3.000
 CA7  HOAB  OAB  CAR  107.87  3.000
 CA7  HOAF  OAF  CBF  108.56  3.000
 CA7  HOAG  OAG  CBG  108.75  3.000
 CA7  HAHA  CAH  HAH  105.96  3.000
 CA7  HAHA  CAH  CAJ  109.30  3.000
 CA7  HAH   CAH  CAJ  109.24  3.000
 CA7  HAHA  CAH  CAI  109.24  3.000
 CA7  HAH   CAH  CAI  109.17  3.000
 CA7  CAJ   CAH  CAI  113.64  3.000
 CA7  HAIA  CAI  HAI  106.16  3.000
 CA7  HAIA  CAI  CAL  109.37  3.000
 CA7  HAI   CAI  CAL  109.93  3.000
 CA7  HAIA  CAI  CAH  109.51  3.000
 CA7  HAI   CAI  CAH  109.29  3.000
 CA7  CAL   CAI  CAH  112.38  3.000
 CA7  HAJA  CAJ  HAJ  106.04  3.000
 CA7  HAJA  CAJ  CAM  109.13  3.000
 CA7  HAJ   CAJ  CAM  109.72  3.000
 CA7  HAJA  CAJ  CAH  109.59  3.000
 CA7  HAJ   CAJ  CAH  109.40  3.000
 CA7  CAM   CAJ  CAH  112.73  3.000
 CA7  HAKA  CAK  HAK  106.59  3.000
 CA7  HAKA  CAK  CAO  110.40  3.000
 CA7  HAK   CAK  CAO  109.22  3.000
 CA7  HAKA  CAK  CAN  110.33  3.000
 CA7  HAK   CAK  CAN  109.29  3.000
 CA7  CAO   CAK  CAN  110.91  3.000
 CA7  HALA  CAL  HAL  106.82  3.000
 CA7  HALA  CAL  CAP  109.49  3.000
 CA7  HAL   CAL  CAP  109.25  3.000
 CA7  HALA  CAL  CAI  109.63  3.000
 CA7  HAL   CAL  CAI  109.32  3.000
 CA7  CAP   CAL  CAI  112.19  3.000
 CA7  HAMA  CAM  HAM  105.93  3.000
 CA7  HAMA  CAM  CAS  110.21  3.000
 CA7  HAM   CAM  CAS  109.22  3.000
 CA7  HAMA  CAM  CAJ  108.99  3.000
 CA7  HAM   CAM  CAJ  108.91  3.000
 CA7  CAS   CAM  CAJ  113.31  3.000
 CA7  HANA  CAN  HAN  106.49  3.000
 CA7  HANA  CAN  CAT  110.23  3.000
 CA7  HAN   CAN  CAT  109.14  3.000
 CA7  HANA  CAN  CAK  110.38  3.000
 CA7  HAN   CAN  CAK  109.20  3.000
 CA7  CAT   CAN  CAK  111.28  3.000
 CA7  HAOA  CAO  HAO  106.43  3.000
 CA7  HAOA  CAO  CAU  109.13  3.000
 CA7  HAO   CAO  CAU  110.07  3.000
 CA7  HAOA  CAO  CAK  109.19  3.000
 CA7  HAO   CAO  CAK  110.39  3.000
 CA7  CAU   CAO  CAK  111.49  3.000
 CA7  HAPA  CAP  HAP  107.28  3.000
 CA7  HAPA  CAP  OAX  109.62  3.000
 CA7  HAP   CAP  OAX  110.84  3.000
 CA7  HAPA  CAP  CAL  110.33  3.000
 CA7  HAP   CAP  CAL  110.16  3.000
 CA7  OAX   CAP  CAL  108.61  3.000
 CA7  HASA  CAS  HAS  105.93  3.000
 CA7  HASA  CAS  CAZ  108.28  3.000
 CA7  HAS   CAS  CAZ  109.26  3.000
 CA7  HASA  CAS  CAM  108.79  3.000
 CA7  HAS   CAS  CAM  109.69  3.000
 CA7  CAZ   CAS  CAM  114.54  3.000
 CA7  HATA  CAT  HAT  106.41  3.000
 CA7  HATA  CAT  CAZ  108.93  3.000
 CA7  HAT   CAT  CAZ  109.85  3.000
 CA7  HATA  CAT  CAN  109.22  3.000
 CA7  HAT   CAT  CAN  110.12  3.000
 CA7  CAZ   CAT  CAN  112.14  3.000
 CA7  HAUA  CAU  HAU  106.48  3.000
 CA7  HAUA  CAU  CAZ  110.50  3.000
 CA7  HAU   CAU  CAZ  108.81  3.000
 CA7  HAUA  CAU  CAO  109.53  3.000
 CA7  HAU   CAU  CAO  109.37  3.000
 CA7  CAZ   CAU  CAO  111.99  3.000
 CA7  CBH   OAV  CBB  113.62  3.000
 CA7  CBH   OAX  CAP  115.51  3.000
 CA7  HAZ   CAZ  CAU  107.62  3.000
 CA7  HAZ   CAZ  CAT  107.67  3.000
 CA7  CAU   CAZ  CAT  109.90  3.000
 CA7  HAZ   CAZ  CAS  107.57  3.000
 CA7  CAU   CAZ  CAS  112.88  3.000
 CA7  CAT   CAZ  CAS  110.99  3.000
 CA7  HBB   CBB  CBJ  108.36  3.000
 CA7  HBB   CBB  OAV  110.29  3.000
 CA7  CBJ   CBB  OAV  109.07  3.000
 CA7  HBB   CBB  CAR  109.02  3.000
 CA7  CBJ   CBB  CAR  112.64  3.000
 CA7  OAV   CBB  CAR  107.45  3.000
 CA7  HBF   CBF  CBH  108.08  3.000
 CA7  HBF   CBF  CBG  108.94  3.000
 CA7  CBH   CBF  CBG  108.86  3.000
 CA7  HBF   CBF  OAF  111.61  3.000
 CA7  CBH   CBF  OAF  111.82  3.000
 CA7  CBG   CBF  OAF  107.47  3.000
 CA7  HBG   CBG  CBJ  107.72  3.000
 CA7  HBG   CBG  CBF  108.25  3.000
 CA7  CBJ   CBG  CBF  110.93  3.000
 CA7  HBG   CBG  OAG  110.33  3.000
 CA7  CBJ   CBG  OAG  107.92  3.000
 CA7  CBF   CBG  OAG  111.63  3.000
 CA7  HBH   CBH  CBF  109.41  3.000
 CA7  HBH   CBH  OAX  111.18  3.000
 CA7  CBF   CBH  OAX  108.42  3.000
 CA7  HBH   CBH  OAV  109.70  3.000
 CA7  CBF   CBH  OAV  109.46  3.000
 CA7  OAX   CBH  OAV  108.63  3.000
 CA7  HBJ   CBJ  CBG  109.17  3.000
 CA7  HBJ   CBJ  CBB  108.85  3.000
 CA7  CBG   CBJ  CBB  109.63  3.000
 CA7  HBJ   CBJ  O1   110.66  3.000
 CA7  CBG   CBJ  O1   107.24  3.000
 CA7  CBB   CBJ  O1   111.25  3.000
 CA7  HARA  CAR  HAR  107.24  3.000
 CA7  HARA  CAR  CBB  109.26  3.000
 CA7  HAR   CAR  CBB  108.77  3.000
 CA7  HARA  CAR  OAB  111.29  3.000
 CA7  HAR   CAR  OAB  111.81  3.000
 CA7  CBB   CAR  OAB  108.42  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
 CA7  Var_01  CAZ  CAU  CAO  CAK  -55.67  30.0  1
 CA7  Var_02  CAZ  CAT  CAN  CAK   55.84  30.0  1
 CA7  Var_03  CAU  CAO  CAK  CAN   54.99  30.0  1
 CA7  Var_04  CAT  CAN  CAK  CAO  -54.99  30.0  1
 CA7  Var_05  CAZ  CAS  CAM  CAJ  168.29  30.0  3
 CA7  Var_06  HAP  CAP  OAX  CBH   60.00  30.0  3
 CA7  Var_07  CAS  CAM  CAJ  CAH  179.11  30.0  1
 CA7  Var_08  CAP  CAL  CAI  CAH  177.93  30.0  1
 CA7  Var_09  CAM  CAJ  CAH  CAI  177.30  30.0  1
 CA7  Var_10  OAX  CAP  CAL  CAI  175.13  30.0  3
 CA7  Var_11  CAL  CAI  CAH  CAJ  177.56  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
 CA7  chir_01  C1   O5   O1   C2   positiv
 CA7  chir_02  C2   O2   C1   C3   negativ
 CA7  chir_03  C3   O3   C2   C4   positiv
 CA7  chir_04  C4   O4   C5   C3   positiv
 CA7  chir_05  C5   O5   C4   C6   negativ
 CA7  chir_06  CAZ  CAS  CAT  CAU  positiv
 CA7  chir_07  CBB  OAV  CAR  CBJ  positiv
 CA7  chir_08  CBF  OAF  CBG  CBH  positiv
 CA7  chir_09  CBG  OAG  CBF  CBJ  positiv
 CA7  chir_10  CBH  OAX  OAV  CBF  positiv
 CA7  chir_11  CBJ  O1   CBG  CBB  negativ

