# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 15:41:18 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(CCO[P](O)(O)=O)CC(=O)c1ccc(cc1)c2ccc(cc2)[C@@]3(O)C[N+](C)(C)CCO3
#
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
 HC7  HC7  (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium  ligand  69  34  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HC7
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
 HC7  CAW   C  CH2   0  -0.352   -7.8161   0.3498  -0.4626
 HC7  NBG   N  NT    1  -0.404   -9.2671   0.0101  -0.6517
 HC7  CAC   C  CH3   0  -0.555  -10.1505   0.6878   0.3431
 HC7  CAD   C  CH3   0  -0.548   -9.6773   0.4756  -2.0073
 HC7  CAT   C  CH2   0  -0.347   -9.4157  -1.4811  -0.5827
 HC7  CAR   C  CH2   0  -0.230   -8.7785  -2.0434   0.6657
 HC7  OAX   O  O2    0  -0.484   -7.4058  -1.7101   0.7294
 HC7  CBE   C  CT    0   0.489   -7.1499  -0.3365   0.7399
 HC7  OAG   O  OH1   0  -0.644   -7.6329   0.2702   1.8924
 HC7  CBD   C  CR6   0  -0.018   -5.6505  -0.1480   0.5862
 HC7  CAQ   C  CR16  0  -0.266   -5.0521   1.0070   1.0795
 HC7  CAO   C  CR16  0  -0.290   -3.6942   1.2235   0.9123
 HC7  CAP   C  CR16  0  -0.266   -4.8643  -1.0792  -0.0855
 HC7  CAN   C  CR16  0  -0.291   -3.5048  -0.8655  -0.2418
 HC7  CBC   C  CR6   0   0.088   -2.8976   0.2894   0.2520
 HC7  CBB   C  CR6   0   0.095   -1.4536   0.5227   0.0702
 HC7  CAM   C  CR16  0  -0.294   -0.9653   1.8082  -0.1793
 HC7  CAK   C  CR16  0  -0.236    0.3844   2.0302  -0.3630
 HC7  CAL   C  CR16  0  -0.289   -0.5423  -0.5316   0.1372
 HC7  CAJ   C  CR16  0  -0.277    0.8112  -0.3124  -0.0455
 HC7  CBA   C  CR6   0  -0.010    1.2936   0.9717  -0.3024
 HC7  CAZ   C  C     0   0.368    2.7281   1.2683  -0.5262
 HC7  OAE   O  O     0  -0.368    3.1143   2.3935  -0.7430
 HC7  CAV   C  CH2   0  -0.446    3.6636   0.0727  -0.4579
 HC7  NBF   N  NT    1  -0.400    5.1045   0.2894  -0.8015
 HC7  CAA   C  CH3   0  -0.565    5.2466   0.8499  -2.1791
 HC7  CAB   C  CH3   0  -0.553    5.7658   1.1906   0.1912
 HC7  CAU   C  CH2   0  -0.357    5.7139  -1.0979  -0.7600
 HC7  CAS   C  CH2   0  -0.220    7.2079  -1.2079  -0.9415
 HC7  OAY   O  O2    0  -0.583    7.8721  -0.8971   0.2792
 HC7  PBH   P  P     0   1.468    9.4749  -0.9042   0.3296
 HC7  OAH   O  OH1   0  -0.737    9.9286  -2.4330   0.3716
 HC7  OAI   O  O     0  -0.705   10.1537  -0.2107  -0.7790
 HC7  OAF   O  OH1   0  -0.727    9.6089  -0.3058   1.7970
 HC7  H1AW  H  HCH2  0   0.328   -7.3093   0.0279  -1.3725
 HC7  H2AW  H  HCH2  0   0.327   -7.7296   1.4335  -0.3868
 HC7  H1AC  H  HCH3  0   0.307   -9.9220   0.3639   1.3497
 HC7  H2AC  H  HCH3  0   0.296  -10.0003   1.7608   0.2633
 HC7  H3AC  H  HCH3  0   0.293  -11.1811   0.4437   0.1025
 HC7  H1AD  H  HCH3  0   0.300  -10.7274   0.2396  -2.1566
 HC7  H2AD  H  HCH3  0   0.300   -9.5283   1.5501  -2.0732
 HC7  H3AD  H  HCH3  0   0.298   -9.0770  -0.0259  -2.7608
 HC7  H1AT  H  HCH2  0   0.319  -10.4777  -1.7198  -0.6216
 HC7  H2AT  H  HCH2  0   0.310   -8.9331  -1.8890  -1.4712
 HC7  H1AR  H  HCH2  0   0.252   -9.3104  -1.7320   1.5691
 HC7  H2AR  H  HCH2  0   0.290   -8.8408  -3.1293   0.6120
 HC7  HOAG  H  HOH1  0   0.469   -7.1746  -0.0915   2.6625
 HC7  HAQ   H  HCR6  0   0.266   -5.6387   1.7496   1.6039
 HC7  HAO   H  HCR6  0   0.264   -3.2527   2.1220   1.3233
 HC7  HAP   H  HCR6  0   0.263   -5.3024  -1.9770  -0.4985
 HC7  HAN   H  HCR6  0   0.264   -2.9178  -1.6000  -0.7781
 HC7  HAM   H  HCR6  0   0.269   -1.6509   2.6417  -0.2570
 HC7  HAK   H  HCR6  0   0.273    0.7334   3.0331  -0.5669
 HC7  HAL   H  HCR6  0   0.271   -0.8861  -1.5347   0.3524
 HC7  HAJ   H  HCR6  0   0.273    1.4744  -1.1638   0.0248
 HC7  H1AV  H  HCH2  0   0.352    3.6311  -0.3339   0.5556
 HC7  H2AV  H  HCH2  0   0.341    3.2958  -0.7043  -1.1293
 HC7  H1AA  H  HCH3  0   0.312    4.9036   1.8763  -2.1953
 HC7  H2AA  H  HCH3  0   0.295    6.2928   0.8289  -2.4667
 HC7  H3AA  H  HCH3  0   0.300    4.6645   0.2467  -2.8711
 HC7  H1AB  H  HCH3  0   0.296    5.7442   0.7205   1.1699
 HC7  H2AB  H  HCH3  0   0.295    6.7913   1.3655  -0.1164
 HC7  H3AB  H  HCH3  0   0.310    5.2399   2.1365   0.2201
 HC7  H1AU  H  HCH2  0   0.326    5.4242  -1.5492   0.1884
 HC7  H2AU  H  HCH2  0   0.325    5.2346  -1.6610  -1.5602
 HC7  H1AS  H  HCH2  0   0.294    7.3929  -2.2486  -1.2183
 HC7  H2AS  H  HCH2  0   0.269    7.5826  -0.5909  -1.7605
 HC7  H34   H  HOH1  0   0.499    9.5582  -2.9638   1.0900
 HC7  H35   H  HOH1  0   0.507   10.5206  -0.1555   2.0819

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
 HC7  CAW  CBE   single    1.537  0.020  1.537
 HC7  CAW  H1AW  single    0.970  0.020  1.090
 HC7  CAW  H2AW  single    0.970  0.020  1.090
 HC7  NBG  CAT   single    1.500  0.020  1.500
 HC7  NBG  CAW   single    1.502  0.020  1.502
 HC7  CAC  NBG   single    1.493  0.020  1.493
 HC7  CAC  H1AC  single    0.970  0.020  1.090
 HC7  CAC  H2AC  single    0.970  0.020  1.090
 HC7  CAC  H3AC  single    0.970  0.020  1.090
 HC7  CAD  NBG   single    1.491  0.020  1.491
 HC7  CAD  H1AD  single    0.970  0.020  1.090
 HC7  CAD  H2AD  single    0.970  0.020  1.090
 HC7  CAD  H3AD  single    0.970  0.020  1.090
 HC7  CAT  CAR   single    1.510  0.020  1.510
 HC7  CAT  H1AT  single    0.970  0.020  1.090
 HC7  CAT  H2AT  single    0.970  0.020  1.090
 HC7  CAR  OAX   single    1.414  0.020  1.414
 HC7  CAR  H1AR  single    0.970  0.020  1.090
 HC7  CAR  H2AR  single    0.970  0.020  1.090
 HC7  CBE  OAX   single    1.397  0.020  1.397
 HC7  CBE  CBD   single    1.519  0.020  1.519
 HC7  OAG  CBE   single    1.389  0.020  1.389
 HC7  OAG  HOAG  single    0.850  0.020  0.980
 HC7  CBD  CAQ   aromatic  1.391  0.020  1.391
 HC7  CBD  CAP   aromatic  1.391  0.020  1.391
 HC7  CAQ  CAO   aromatic  1.385  0.020  1.385
 HC7  CAQ  HAQ   single    0.930  0.020  1.080
 HC7  CAO  CBC   aromatic  1.394  0.020  1.394
 HC7  CAO  HAO   single    0.930  0.020  1.080
 HC7  CAP  CAN   aromatic  1.385  0.020  1.385
 HC7  CAP  HAP   single    0.930  0.020  1.080
 HC7  CAN  CBC   aromatic  1.395  0.020  1.395
 HC7  CAN  HAN   single    0.930  0.020  1.080
 HC7  CBC  CBB   single    1.474  0.020  1.474
 HC7  CBB  CAL   aromatic  1.395  0.020  1.395
 HC7  CBB  CAM   aromatic  1.398  0.020  1.398
 HC7  CAM  CAK   aromatic  1.380  0.020  1.380
 HC7  CAM  HAM   single    0.930  0.020  1.080
 HC7  CAK  CBA   aromatic  1.397  0.020  1.397
 HC7  CAK  HAK   single    0.930  0.020  1.080
 HC7  CAL  CAJ   aromatic  1.383  0.020  1.383
 HC7  CAL  HAL   single    0.930  0.020  1.080
 HC7  CAJ  CBA   aromatic  1.396  0.020  1.396
 HC7  CAJ  HAJ   single    0.930  0.020  1.080
 HC7  CBA  CAZ   single    1.482  0.020  1.482
 HC7  CAZ  OAE   double    1.209  0.020  1.209
 HC7  CAZ  CAV   single    1.520  0.020  1.520
 HC7  CAV  NBF   single    1.497  0.020  1.497
 HC7  CAV  H1AV  single    0.970  0.020  1.090
 HC7  CAV  H2AV  single    0.970  0.020  1.090
 HC7  NBF  CAA   single    1.494  0.020  1.494
 HC7  NBF  CAU   single    1.516  0.020  1.516
 HC7  CAA  H1AA  single    0.970  0.020  1.090
 HC7  CAA  H2AA  single    0.970  0.020  1.090
 HC7  CAA  H3AA  single    0.970  0.020  1.090
 HC7  CAB  NBF   single    1.495  0.020  1.495
 HC7  CAB  H1AB  single    0.970  0.020  1.090
 HC7  CAB  H2AB  single    0.970  0.020  1.090
 HC7  CAB  H3AB  single    0.970  0.020  1.090
 HC7  CAU  CAS   single    1.509  0.020  1.509
 HC7  CAU  H1AU  single    0.970  0.020  1.090
 HC7  CAU  H2AU  single    0.970  0.020  1.090
 HC7  CAS  H1AS  single    0.970  0.020  1.090
 HC7  CAS  H2AS  single    0.970  0.020  1.090
 HC7  OAY  PBH   single    1.604  0.020  1.604
 HC7  OAY  CAS   single    1.424  0.020  1.424
 HC7  PBH  OAF   single    1.590  0.020  1.590
 HC7  PBH  OAH   single    1.595  0.020  1.595
 HC7  OAI  PBH   double    1.473  0.020  1.473
 HC7  OAH  H34   single    0.850  0.020  0.980
 HC7  OAF  H35   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
 HC7  H2AW  CAW  H1AW  108.35  3.000
 HC7  H2AW  CAW  CBE   110.81  3.000
 HC7  H1AW  CAW  CBE   108.65  3.000
 HC7  H2AW  CAW  NBG   108.07  3.000
 HC7  H1AW  CAW  NBG   106.09  3.000
 HC7  CBE   CAW  NBG   114.60  3.000
 HC7  CAT   NBG  CAD   108.96  3.000
 HC7  CAD   NBG  CAC   107.54  3.000
 HC7  CAT   NBG  CAC   111.22  3.000
 HC7  CAD   NBG  CAW   108.04  3.000
 HC7  CAC   NBG  CAW   112.65  3.000
 HC7  CAT   NBG  CAW   108.34  3.000
 HC7  H3AC  CAC  H2AC  109.69  3.000
 HC7  H3AC  CAC  H1AC  109.83  3.000
 HC7  H2AC  CAC  H1AC  109.56  3.000
 HC7  H3AC  CAC  NBG   108.17  3.000
 HC7  H2AC  CAC  NBG   108.52  3.000
 HC7  H1AC  CAC  NBG   111.04  3.000
 HC7  H3AD  CAD  H2AD  109.80  3.000
 HC7  H3AD  CAD  H1AD  109.79  3.000
 HC7  H2AD  CAD  H1AD  109.81  3.000
 HC7  H3AD  CAD  NBG   109.55  3.000
 HC7  H2AD  CAD  NBG   109.03  3.000
 HC7  H1AD  CAD  NBG   108.84  3.000
 HC7  H2AT  CAT  H1AT  108.70  3.000
 HC7  H2AT  CAT  CAR   110.34  3.000
 HC7  H1AT  CAT  CAR   111.06  3.000
 HC7  H2AT  CAT  NBG   106.89  3.000
 HC7  H1AT  CAT  NBG   108.23  3.000
 HC7  CAR   CAT  NBG   111.49  3.000
 HC7  H2AR  CAR  H1AR  107.26  3.000
 HC7  H2AR  CAR  OAX   107.03  3.000
 HC7  H1AR  CAR  OAX   111.58  3.000
 HC7  H2AR  CAR  CAT   107.84  3.000
 HC7  H1AR  CAR  CAT   111.82  3.000
 HC7  OAX   CAR  CAT   111.05  3.000
 HC7  CBE   OAX  CAR   114.20  3.000
 HC7  CBD   CBE  OAG   111.91  3.000
 HC7  OAG   CBE  OAX   111.83  3.000
 HC7  CBD   CBE  OAX   107.58  3.000
 HC7  OAG   CBE  CAW   107.67  3.000
 HC7  CBD   CBE  CAW   107.06  3.000
 HC7  OAX   CBE  CAW   110.72  3.000
 HC7  HOAG  OAG  CBE   109.44  3.000
 HC7  CAP   CBD  CAQ   118.93  3.000
 HC7  CAP   CBD  CBE   121.57  3.000
 HC7  CAQ   CBD  CBE   119.45  3.000
 HC7  HAQ   CAQ  CAO   118.86  3.000
 HC7  HAQ   CAQ  CBD   120.57  3.000
 HC7  CAO   CAQ  CBD   120.57  3.000
 HC7  HAO   CAO  CBC   120.20  3.000
 HC7  HAO   CAO  CAQ   118.94  3.000
 HC7  CBC   CAO  CAQ   120.85  3.000
 HC7  HAP   CAP  CAN   118.87  3.000
 HC7  HAP   CAP  CBD   120.75  3.000
 HC7  CAN   CAP  CBD   120.38  3.000
 HC7  HAN   CAN  CBC   120.07  3.000
 HC7  HAN   CAN  CAP   118.92  3.000
 HC7  CBC   CAN  CAP   121.00  3.000
 HC7  CBB   CBC  CAN   120.92  3.000
 HC7  CBB   CBC  CAO   120.81  3.000
 HC7  CAN   CBC  CAO   118.27  3.000
 HC7  CAL   CBB  CAM   118.39  3.000
 HC7  CAM   CBB  CBC   120.66  3.000
 HC7  CAL   CBB  CBC   120.95  3.000
 HC7  HAM   CAM  CAK   119.09  3.000
 HC7  HAM   CAM  CBB   120.00  3.000
 HC7  CAK   CAM  CBB   120.89  3.000
 HC7  HAK   CAK  CBA   120.06  3.000
 HC7  HAK   CAK  CAM   119.34  3.000
 HC7  CBA   CAK  CAM   120.59  3.000
 HC7  HAL   CAL  CAJ   118.96  3.000
 HC7  HAL   CAL  CBB   120.17  3.000
 HC7  CAJ   CAL  CBB   120.86  3.000
 HC7  HAJ   CAJ  CBA   121.62  3.000
 HC7  HAJ   CAJ  CAL   117.82  3.000
 HC7  CBA   CAJ  CAL   120.56  3.000
 HC7  CAZ   CBA  CAJ   123.14  3.000
 HC7  CAZ   CBA  CAK   118.16  3.000
 HC7  CAJ   CBA  CAK   118.70  3.000
 HC7  CAV   CAZ  OAE   122.92  3.000
 HC7  CAV   CAZ  CBA   115.57  3.000
 HC7  OAE   CAZ  CBA   121.50  3.000
 HC7  H2AV  CAV  H1AV  107.21  3.000
 HC7  H2AV  CAV  NBF   106.64  3.000
 HC7  H1AV  CAV  NBF   107.19  3.000
 HC7  H2AV  CAV  CAZ   108.98  3.000
 HC7  H1AV  CAV  CAZ   108.43  3.000
 HC7  NBF   CAV  CAZ   117.92  3.000
 HC7  CAU   NBF  CAB   110.84  3.000
 HC7  CAB   NBF  CAA   110.12  3.000
 HC7  CAU   NBF  CAA   109.29  3.000
 HC7  CAB   NBF  CAV   111.14  3.000
 HC7  CAU   NBF  CAV   104.37  3.000
 HC7  CAA   NBF  CAV   110.95  3.000
 HC7  H3AA  CAA  H2AA  109.68  3.000
 HC7  H3AA  CAA  H1AA  110.31  3.000
 HC7  H2AA  CAA  H1AA  108.66  3.000
 HC7  H3AA  CAA  NBF   109.14  3.000
 HC7  H2AA  CAA  NBF   109.19  3.000
 HC7  H1AA  CAA  NBF   109.85  3.000
 HC7  H3AB  CAB  H2AB  109.02  3.000
 HC7  H3AB  CAB  H1AB  110.15  3.000
 HC7  H2AB  CAB  H1AB  110.13  3.000
 HC7  H3AB  CAB  NBF   109.24  3.000
 HC7  H2AB  CAB  NBF   109.09  3.000
 HC7  H1AB  CAB  NBF   109.19  3.000
 HC7  H2AU  CAU  H1AU  107.95  3.000
 HC7  H2AU  CAU  CAS   108.03  3.000
 HC7  H1AU  CAU  CAS   109.74  3.000
 HC7  H2AU  CAU  NBF   106.02  3.000
 HC7  H1AU  CAU  NBF   107.22  3.000
 HC7  CAS   CAU  NBF   117.48  3.000
 HC7  H2AS  CAS  H1AS  106.86  3.000
 HC7  H2AS  CAS  OAY   111.08  3.000
 HC7  H1AS  CAS  OAY   110.25  3.000
 HC7  OAY   CAS  CAU   110.05  3.000
 HC7  H2AS  CAS  CAU   112.88  3.000
 HC7  H1AS  CAS  CAU   105.52  3.000
 HC7  PBH   OAY  CAS   119.48  3.000
 HC7  OAF   PBH  OAI   118.58  3.000
 HC7  OAI   PBH  OAH   109.87  3.000
 HC7  OAF   PBH  OAH   108.20  3.000
 HC7  OAI   PBH  OAY   115.77  3.000
 HC7  OAH   PBH  OAY   106.81  3.000
 HC7  OAF   PBH  OAY    96.40  3.000
 HC7  H34   OAH  PBH   115.89  3.000
 HC7  H35   OAF  PBH   114.19  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
 HC7  CONST_01  CBC   CAO  CAQ  CBD     0.00   0.0  0
 HC7  CONST_02  CBC   CAN  CAP  CBD     0.00   0.0  0
 HC7  CONST_03  CAN   CAP  CBD  CAQ     0.00   0.0  0
 HC7  CONST_04  CAN   CBC  CAO  CAQ     0.00   0.0  0
 HC7  CONST_05  CBB   CBC  CAO  CAQ   180.00   0.0  0
 HC7  CONST_06  CAP   CBD  CAQ  CAO     0.00   0.0  0
 HC7  CONST_07  CAP   CAN  CBC  CAO     0.00   0.0  0
 HC7  CONST_10  CBB   CBC  CAN  CAP   180.00   0.0  0
 HC7  CONST_13  CAJ   CAL  CBB  CBC   180.00   0.0  0
 HC7  CONST_14  CAK   CAM  CBB  CBC   180.00   0.0  0
 HC7  CONST_15  CBA   CAJ  CAL  CBB     0.00   0.0  0
 HC7  CONST_16  CBA   CAK  CAM  CBB     0.00   0.0  0
 HC7  CONST_17  CAJ   CAL  CBB  CAM     0.00   0.0  0
 HC7  CONST_18  CAJ   CBA  CAK  CAM     0.00   0.0  0
 HC7  CONST_19  CAL   CBB  CAM  CAK     0.00   0.0  0
 HC7  CONST_20  CAL   CAJ  CBA  CAK     0.00   0.0  0
 HC7  CONST_21  CAO   CAQ  CBD  CBE   180.00   0.0  0
 HC7  CONST_22  CAN   CAP  CBD  CBE   180.00   0.0  0
 HC7  CONST_23  CAZ   CBA  CAK  CAM   180.00   0.0  0
 HC7  CONST_24  CAZ   CBA  CAJ  CAL   180.00   0.0  0
 HC7  CONST_25  HAQ   CAQ  CBD  CBE     0.00   0.0  0
 HC7  CONST_26  HAP   CAP  CBD  CBE     0.00   0.0  0
 HC7  CONST_27  HAO   CAO  CAQ  CBD   180.00   0.0  0
 HC7  CONST_28  HAN   CAN  CAP  CBD   180.00   0.0  0
 HC7  CONST_29  HAL   CAL  CBB  CBC     0.00   0.0  0
 HC7  CONST_30  HAM   CAM  CBB  CBC     0.00   0.0  0
 HC7  CONST_31  HAJ   CAJ  CAL  CBB   180.00   0.0  0
 HC7  CONST_32  HAK   CAK  CAM  CBB   180.00   0.0  0
 HC7  Var_01    CAR   CAT  NBG  CAW    52.09  30.0  1
 HC7  Var_02    OAX   CAR  CAT  NBG   -58.02  30.0  1
 HC7  Var_03    CBE   CAW  NBG  CAT   -48.84  30.0  1
 HC7  Var_04    OAE   CAZ  CBA  CAK     0.71  30.0  2
 HC7  Var_05    H1AC  CAC  NBG  CAW   -62.95  30.0  3
 HC7  Var_06    H1AD  CAD  NBG  CAW  -179.78  30.0  3
 HC7  Var_07    NBF   CAV  CAZ  CBA   174.41  30.0  3
 HC7  Var_08    CAA   NBF  CAV  CAZ   -57.32  30.0  3
 HC7  Var_09    CAS   CAU  NBF  CAV  -174.49  30.0  3
 HC7  Var_10    OAY   CAS  CAU  NBF    79.84  30.0  3
 HC7  Var_11    OAF   PBH  OAY  CAS   172.39  30.0  3
 HC7  Var_12    H1AA  CAA  NBF  CAV    71.02  30.0  3
 HC7  Var_13    H1AB  CAB  NBF  CAV    62.46  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
 HC7  chir_01  CBE  OAX  CBD  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
 HC7  plan-1  CBE  0.020
 HC7  plan-1  CBD  0.020
 HC7  plan-1  CAQ  0.020
 HC7  plan-1  CAO  0.020
 HC7  plan-1  CAP  0.020
 HC7  plan-1  CAN  0.020
 HC7  plan-1  CBC  0.020
 HC7  plan-1  CBB  0.020
 HC7  plan-1  HAQ  0.020
 HC7  plan-1  HAO  0.020
 HC7  plan-1  HAP  0.020
 HC7  plan-1  HAN  0.020
 HC7  plan-2  CBC  0.020
 HC7  plan-2  CBB  0.020
 HC7  plan-2  CAM  0.020
 HC7  plan-2  CAK  0.020
 HC7  plan-2  CAL  0.020
 HC7  plan-2  CAJ  0.020
 HC7  plan-2  CBA  0.020
 HC7  plan-2  CAZ  0.020
 HC7  plan-2  HAM  0.020
 HC7  plan-2  HAK  0.020
 HC7  plan-2  HAL  0.020
 HC7  plan-2  HAJ  0.020
 HC7  plan-3  CBA  0.020
 HC7  plan-3  CAZ  0.020
 HC7  plan-3  OAE  0.020
 HC7  plan-3  CAV  0.020

