# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:53:02 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl
#
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
 K7J  K7J  N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide  ligand  71  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K7J
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
 K7J  CAF   C   C      0   0.568  -5.3676  -1.9967   0.1130
 K7J  OAU   O   O      0  -0.510  -4.8247  -3.0086   0.5402
 K7J  CAE   C   CH2    0  -0.569  -6.8551  -1.7530   0.2379
 K7J  CAD   C   CH2    0  -0.583  -7.4102  -2.1931   1.5830
 K7J  CAB   C   C      0   0.417  -8.9301  -2.0130   1.7484
 K7J  OAA   O   O      0  -0.607  -9.5658  -1.5127   0.8002
 K7J  OAC   O   OC    -1  -0.629  -9.4015  -2.3893   2.8416
 K7J  N     N   NH1    0  -0.644  -4.6822  -1.0271  -0.5178
 K7J  CA    C   CH1    0  -0.201  -3.2684  -1.1004  -0.7773
 K7J  C     C   C      0   0.560  -2.7380   0.3204  -0.9582
 K7J  O     O   O      0  -0.493  -3.4713   1.2550  -1.2506
 K7J  CB    C   CH3    0  -0.656  -2.9429  -1.9467  -2.0113
 K7J  NAJ   N   NH1    0  -0.650  -1.4170   0.4301  -0.8037
 K7J  CAK   C   CH1    0  -0.200  -0.6782   1.6573  -0.9808
 K7J  CAL   C   C      0   0.575   0.7651   1.2459  -1.2477
 K7J  OAY   O   O      0  -0.457   1.1235   0.0939  -1.0513
 K7J  CAX   C   CH3    0  -0.658  -0.7607   2.5420   0.2652
 K7J  NAM   N   NT     0  -0.483   1.6365   2.1799  -1.6474
 K7J  CAN   C   CH1    0  -0.167   3.0386   1.8071  -1.7488
 K7J  CAO   C   C      0   0.570   3.5257   1.3002  -0.3940
 K7J  OBC   O   O      0  -0.485   3.2920   1.9322   0.6232
 K7J  CBB   C   CH2    0  -0.484   3.7243   3.1129  -2.1697
 K7J  CBA   C   CH2    0  -0.467   2.6133   3.8865  -2.8751
 K7J  CAZ   C   CH2    0  -0.284   1.3911   3.5634  -2.0275
 K7J  CAR   C   CH1    0   0.074   6.2524  -0.2790   0.9389
 K7J  OAE   O   OH1    0  -0.662   6.7400  -0.9603   2.0665
 K7J  CAQ   C   CH1    0  -0.100   4.7345  -0.5013   0.7615
 K7J  NAP   N   NH1    0  -0.636   4.2590   0.1766  -0.4249
 K7J  CBD   C   CH2    0  -0.559   4.3947  -1.9939   0.6827
 K7J  CBG   C   CR6    0   0.180   2.9218  -2.2686   0.5278
 K7J  CBF   C   CR16   0  -0.318   2.4231  -2.8702  -0.6224
 K7J  CBH   C   CR16   0  -0.292   2.0288  -1.9528   1.5498
 K7J  CBI   C   CR16   0  -0.223   1.0714  -3.1631  -0.7474
 K7J  CBK   C   CR16   0  -0.228   0.6773  -2.2384   1.4298
 K7J  CBJ   C   CR16   0  -0.296   0.1943  -2.8538   0.2814
 K7J  HAE   H   HCH2   0   0.240  -7.0867  -0.7027   0.0529
 K7J  HAEA  H   HCH2   0   0.258  -7.3432  -2.3133  -0.5653
 K7J  HAD   H   HCH2   0   0.231  -7.1675  -3.2440   1.7604
 K7J  HADA  H   HCH2   0   0.231  -6.9124  -1.6432   2.3889
 K7J  HN    H   HNH1   0   0.395  -5.1702  -0.2150  -0.8631
 K7J  HA    H   HCH1   0   0.264  -2.7798  -1.5452   0.0942
 K7J  HB    H   HCH3   0   0.231  -1.8673  -2.0104  -2.1793
 K7J  HBC   H   HCH3   0   0.253  -3.3179  -2.9601  -1.8771
 K7J  HBE   H   HCH3   0   0.241  -3.4020  -1.5227  -2.9045
 K7J  HNAJ  H   HNH1   0   0.414  -0.8568  -0.3812  -0.5710
 K7J  HAK   H   HCH1   0   0.280  -1.0807   2.1985  -1.8413
 K7J  HAX   H   HCH3   0   0.246  -0.2506   3.4928   0.1224
 K7J  HAXA  H   HCH3   0   0.254  -1.8019   2.7588   0.4981
 K7J  HAXB  H   HCH3   0   0.235  -0.3113   2.0389   1.1214
 K7J  HAN   H   HCH1   0   0.275   3.1705   1.0437  -2.5227
 K7J  HBB   H   HCH2   0   0.251   4.0618   3.6684  -1.2923
 K7J  HBBA  H   HCH2   0   0.265   4.5898   2.9266  -2.8029
 K7J  HBA   H   HCH2   0   0.258   2.8095   4.9565  -2.9254
 K7J  HBAA  H   HCH2   0   0.246   2.4735   3.5184  -3.8934
 K7J  HAZ   H   HCH2   0   0.262   0.4535   3.6671  -2.5736
 K7J  HAZA  H   HCH2   0   0.246   1.3522   4.2139  -1.1493
 K7J  HOAE  H   HOH1   0   0.462   6.9600  -1.8620   1.8174
 K7J  HAQ   H   HCH1   0   0.261   4.2172  -0.0679   1.6212
 K7J  HNAP  H   HNH1   0   0.397   4.3168  -0.3253  -1.2977
 K7J  HBD   H   HCH2   0   0.253   4.9441  -2.4485  -0.1484
 K7J  HBDA  H   HCH2   0   0.264   4.7514  -2.4783   1.5939
 K7J  HBF   H   HCR6   0   0.239   3.1017  -3.1231  -1.4289
 K7J  HBH   H   HCR6   0   0.240   2.3952  -1.4898   2.4591
 K7J  HBI   H   HCR6   0   0.247   0.7041  -3.6379  -1.6486
 K7J  HBK   H   HCR6   0   0.248   0.0011  -1.9939   2.2394
 K7J  HBJ   H   HCR6   0   0.250  -0.8569  -3.1036   0.1958
 K7J  CAS   C   CH2    0  -0.473   6.5445   1.1957   1.1331
 K7J  CL1   CL  CL     0  -0.171   8.3157   1.4830   1.2376
 K7J  HAS   H   HCH2   0   0.289   6.1826   1.7865   0.2974
 K7J  HASA  H   HCH2   0   0.284   6.1021   1.5711   2.0548
 K7J  HAR   H   HCH1   0   0.229   6.7549  -0.6147   0.0213

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
 K7J  CBG  CBF   aromatic  1.391  0.020  1.391
 K7J  CBF  CBI   aromatic  1.389  0.020  1.389
 K7J  CBF  HBF   single    0.930  0.020  1.080
 K7J  CBI  CBJ   aromatic  1.387  0.020  1.387
 K7J  CBI  HBI   single    0.930  0.020  1.080
 K7J  CBK  CBJ   aromatic  1.390  0.020  1.390
 K7J  CBJ  HBJ   single    0.930  0.020  1.080
 K7J  CBH  CBK   aromatic  1.387  0.020  1.387
 K7J  CBK  HBK   single    0.930  0.020  1.080
 K7J  CBG  CBH   aromatic  1.393  0.020  1.393
 K7J  CBH  HBH   single    0.930  0.020  1.080
 K7J  CBD  CBG   single    1.506  0.020  1.506
 K7J  CAQ  CBD   single    1.533  0.020  1.533
 K7J  CBD  HBD   single    0.970  0.020  1.090
 K7J  CBD  HBDA  single    0.970  0.020  1.090
 K7J  CAR  CAQ   single    1.544  0.020  1.544
 K7J  CAQ  NAP   single    1.447  0.020  1.447
 K7J  CAQ  HAQ   single    0.970  0.020  1.090
 K7J  OAE  CAR   single    1.405  0.020  1.405
 K7J  CAS  CAR   single    1.516  0.020  1.516
 K7J  CAR  HAR   single    0.970  0.020  1.090
 K7J  OAE  HOAE  single    0.850  0.020  0.980
 K7J  CAS  HAS   single    0.970  0.020  1.090
 K7J  CAS  HASA  single    0.970  0.020  1.090
 K7J  NAP  CAO   single    1.342  0.020  1.342
 K7J  NAP  HNAP  single    0.860  0.020  1.020
 K7J  OBC  CAO   double    1.220  0.020  1.220
 K7J  CAO  CAN   single    1.526  0.020  1.526
 K7J  CBB  CAN   single    1.534  0.020  1.534
 K7J  CAN  NAM   single    1.454  0.020  1.454
 K7J  CAN  HAN   single    0.970  0.020  1.090
 K7J  CBB  CBA   single    1.527  0.020  1.527
 K7J  CBB  HBB   single    0.970  0.020  1.090
 K7J  CBB  HBBA  single    0.970  0.020  1.090
 K7J  CBA  CAZ   single    1.522  0.020  1.522
 K7J  CBA  HBA   single    0.970  0.020  1.090
 K7J  CBA  HBAA  single    0.970  0.020  1.090
 K7J  NAM  CAZ   single    1.456  0.020  1.456
 K7J  CAZ  HAZ   single    0.970  0.020  1.090
 K7J  CAZ  HAZA  single    0.970  0.020  1.090
 K7J  NAM  CAL   single    1.338  0.020  1.338
 K7J  OAY  CAL   double    1.222  0.020  1.222
 K7J  CAL  CAK   single    1.524  0.020  1.524
 K7J  CAX  CAK   single    1.530  0.020  1.530
 K7J  CAK  NAJ   single    1.443  0.020  1.443
 K7J  CAK  HAK   single    0.970  0.020  1.090
 K7J  CAX  HAX   single    0.970  0.020  1.090
 K7J  CAX  HAXA  single    0.970  0.020  1.090
 K7J  CAX  HAXB  single    0.970  0.020  1.090
 K7J  NAJ  C     single    1.335  0.020  1.335
 K7J  NAJ  HNAJ  single    0.860  0.020  1.020
 K7J  C    O     double    1.223  0.020  1.223
 K7J  C    CA    single    1.527  0.020  1.527
 K7J  CA   CB    single    1.531  0.020  1.531
 K7J  CA   N     single    1.439  0.020  1.439
 K7J  CA   HA    single    0.970  0.020  1.090
 K7J  CB   HB    single    0.970  0.020  1.090
 K7J  CB   HBC   single    0.970  0.020  1.090
 K7J  CB   HBE   single    0.970  0.020  1.090
 K7J  N    CAF   single    1.344  0.020  1.344
 K7J  N    HN    single    0.860  0.020  1.020
 K7J  OAU  CAF   double    1.225  0.020  1.225
 K7J  CAF  CAE   single    1.512  0.020  1.512
 K7J  CAE  CAD   single    1.520  0.020  1.520
 K7J  CAE  HAE   single    0.970  0.020  1.090
 K7J  CAE  HAEA  single    0.970  0.020  1.090
 K7J  CAD  CAB   single    1.539  0.020  1.539
 K7J  CAD  HAD   single    0.970  0.020  1.090
 K7J  CAD  HADA  single    0.970  0.020  1.090
 K7J  OAA  CAB   deloc     1.246  0.020  1.246
 K7J  CAB  OAC   deloc     1.248  0.020  1.248
 K7J  CAS  CL1   single    1.797  0.020  1.797

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
 K7J  N     CAF  CAE   115.08  3.000
 K7J  CAE   CAF  OAU   122.69  3.000
 K7J  N     CAF  OAU   122.23  3.000
 K7J  HAEA  CAE  HAE   105.88  3.000
 K7J  HAEA  CAE  CAD   109.78  3.000
 K7J  HAE   CAE  CAD   110.55  3.000
 K7J  HAEA  CAE  CAF   107.19  3.000
 K7J  HAE   CAE  CAF   110.48  3.000
 K7J  CAD   CAE  CAF   112.68  3.000
 K7J  HADA  CAD  HAD   105.21  3.000
 K7J  HADA  CAD  CAB   108.12  3.000
 K7J  HAD   CAD  CAB   108.31  3.000
 K7J  HADA  CAD  CAE   109.86  3.000
 K7J  HAD   CAD  CAE   109.93  3.000
 K7J  CAB   CAD  CAE   114.94  3.000
 K7J  OAC   CAB  OAA   126.48  3.000
 K7J  OAC   CAB  CAD   115.57  3.000
 K7J  OAA   CAB  CAD   117.96  3.000
 K7J  HN    N    CA    117.03  3.000
 K7J  HN    N    CAF   119.66  3.000
 K7J  CA    N    CAF   123.27  3.000
 K7J  HA    CA   CB    108.81  3.000
 K7J  HA    CA   C     108.51  3.000
 K7J  CB    CA   C     110.17  3.000
 K7J  HA    CA   N     108.41  3.000
 K7J  CB    CA   N     112.48  3.000
 K7J  C     CA   N     108.37  3.000
 K7J  NAJ   C    O     123.93  3.000
 K7J  O     C    CA    122.06  3.000
 K7J  NAJ   C    CA    113.99  3.000
 K7J  HBE   CB   HBC   108.54  3.000
 K7J  HBE   CB   HB    108.18  3.000
 K7J  HBC   CB   HB    107.72  3.000
 K7J  HBE   CB   CA    110.84  3.000
 K7J  HBC   CB   CA    109.99  3.000
 K7J  HB    CB   CA    111.47  3.000
 K7J  HNAJ  NAJ  CAK   115.22  3.000
 K7J  HNAJ  NAJ  C     120.54  3.000
 K7J  CAK   NAJ  C     124.22  3.000
 K7J  HAK   CAK  CAX   109.57  3.000
 K7J  HAK   CAK  CAL   110.14  3.000
 K7J  CAX   CAK  CAL   110.46  3.000
 K7J  HAK   CAK  NAJ   109.21  3.000
 K7J  CAX   CAK  NAJ   111.35  3.000
 K7J  CAL   CAK  NAJ   106.06  3.000
 K7J  NAM   CAL  OAY   120.98  3.000
 K7J  OAY   CAL  CAK   120.26  3.000
 K7J  NAM   CAL  CAK   118.71  3.000
 K7J  HAXB  CAX  HAXA  108.55  3.000
 K7J  HAXB  CAX  HAX   108.24  3.000
 K7J  HAXA  CAX  HAX   107.59  3.000
 K7J  HAXB  CAX  CAK   110.52  3.000
 K7J  HAXA  CAX  CAK   109.93  3.000
 K7J  HAX   CAX  CAK   111.89  3.000
 K7J  CAZ   NAM  CAN   112.83  3.000
 K7J  CAZ   NAM  CAL   129.16  3.000
 K7J  CAN   NAM  CAL   118.01  3.000
 K7J  HAN   CAN  CBB   110.23  3.000
 K7J  HAN   CAN  CAO   110.94  3.000
 K7J  CBB   CAN  CAO   112.56  3.000
 K7J  HAN   CAN  NAM   110.13  3.000
 K7J  CBB   CAN  NAM   103.41  3.000
 K7J  CAO   CAN  NAM   109.32  3.000
 K7J  NAP   CAO  OBC   123.88  3.000
 K7J  OBC   CAO  CAN   120.45  3.000
 K7J  NAP   CAO  CAN   115.59  3.000
 K7J  HBBA  CBB  HBB   107.99  3.000
 K7J  HBBA  CBB  CBA   113.37  3.000
 K7J  HBB   CBB  CBA   109.78  3.000
 K7J  HBBA  CBB  CAN   111.68  3.000
 K7J  HBB   CBB  CAN   110.54  3.000
 K7J  CBA   CBB  CAN   103.46  3.000
 K7J  HBAA  CBA  HBA   108.14  3.000
 K7J  HBAA  CBA  CAZ   110.18  3.000
 K7J  HBA   CBA  CAZ   112.27  3.000
 K7J  HBAA  CBA  CBB   110.70  3.000
 K7J  HBA   CBA  CBB   112.84  3.000
 K7J  CAZ   CBA  CBB   102.68  3.000
 K7J  HAZA  CAZ  HAZ   108.37  3.000
 K7J  HAZA  CAZ  CBA   110.46  3.000
 K7J  HAZ   CAZ  CBA   113.05  3.000
 K7J  HAZA  CAZ  NAM   111.20  3.000
 K7J  HAZ   CAZ  NAM   111.49  3.000
 K7J  CBA   CAZ  NAM   102.23  3.000
 K7J  HAR   CAR  CAS   108.43  3.000
 K7J  HAR   CAR  CAQ   108.03  3.000
 K7J  CAS   CAR  CAQ   110.13  3.000
 K7J  HAR   CAR  OAE   111.31  3.000
 K7J  CAS   CAR  OAE   107.58  3.000
 K7J  CAQ   CAR  OAE   111.32  3.000
 K7J  HOAE  OAE  CAR   109.05  3.000
 K7J  HAQ   CAQ  CBD   108.76  3.000
 K7J  HAQ   CAQ  NAP   107.68  3.000
 K7J  CBD   CAQ  NAP   109.95  3.000
 K7J  HAQ   CAQ  CAR   108.53  3.000
 K7J  NAP   CAQ  CAR   110.48  3.000
 K7J  CBD   CAQ  CAR   111.34  3.000
 K7J  HNAP  NAP  CAQ   117.24  3.000
 K7J  HNAP  NAP  CAO   117.90  3.000
 K7J  CAQ   NAP  CAO   123.57  3.000
 K7J  HBDA  CBD  HBD   106.58  3.000
 K7J  HBDA  CBD  CBG   108.92  3.000
 K7J  HBD   CBD  CBG   109.68  3.000
 K7J  HBDA  CBD  CAQ   108.46  3.000
 K7J  HBD   CBD  CAQ   109.39  3.000
 K7J  CBG   CBD  CAQ   113.56  3.000
 K7J  CBH   CBG  CBF   118.35  3.000
 K7J  CBH   CBG  CBD   120.66  3.000
 K7J  CBF   CBG  CBD   120.97  3.000
 K7J  HBF   CBF  CBI   119.55  3.000
 K7J  HBF   CBF  CBG   119.46  3.000
 K7J  CBI   CBF  CBG   120.98  3.000
 K7J  HBH   CBH  CBK   119.34  3.000
 K7J  HBH   CBH  CBG   119.69  3.000
 K7J  CBK   CBH  CBG   120.96  3.000
 K7J  HBI   CBI  CBJ   120.05  3.000
 K7J  HBI   CBI  CBF   119.84  3.000
 K7J  CBJ   CBI  CBF   120.12  3.000
 K7J  HBK   CBK  CBJ   120.06  3.000
 K7J  HBK   CBK  CBH   119.83  3.000
 K7J  CBJ   CBK  CBH   120.10  3.000
 K7J  HBJ   CBJ  CBK   120.30  3.000
 K7J  HBJ   CBJ  CBI   120.22  3.000
 K7J  CBK   CBJ  CBI   119.48  3.000
 K7J  HASA  CAS  HAS   109.18  3.000
 K7J  HASA  CAS  CL1   107.22  3.000
 K7J  HAS   CAS  CL1   106.63  3.000
 K7J  CL1   CAS  CAR   110.66  3.000
 K7J  HASA  CAS  CAR   111.44  3.000
 K7J  HAS   CAS  CAR   111.51  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
 K7J  CONST_01  CBJ   CBI  CBF  CBG     0.00   0.0  0
 K7J  CONST_02  CBJ   CBK  CBH  CBG     0.00   0.0  0
 K7J  CONST_03  CBK   CBH  CBG  CBF     0.00   0.0  0
 K7J  CONST_04  CBK   CBJ  CBI  CBF     0.00   0.0  0
 K7J  CONST_05  CBI   CBJ  CBK  CBH     0.00   0.0  0
 K7J  CONST_06  CBI   CBF  CBG  CBH     0.00   0.0  0
 K7J  CONST_07  CBI   CBF  CBG  CBD   180.00   0.0  0
 K7J  CONST_08  CBK   CBH  CBG  CBD   180.00   0.0  0
 K7J  CONST_09  HBI   CBI  CBF  CBG   180.00   0.0  0
 K7J  CONST_10  HBK   CBK  CBH  CBG   180.00   0.0  0
 K7J  CONST_11  HBH   CBH  CBG  CBF   180.00   0.0  0
 K7J  CONST_12  HBJ   CBJ  CBI  CBF   180.00   0.0  0
 K7J  CONST_13  HBF   CBF  CBG  CBH   180.00   0.0  0
 K7J  CONST_14  CAN   NAM  CAL  CAK   180.00   0.0  0
 K7J  CONST_15  CAZ   NAM  CAL  CAK     0.00   0.0  0
 K7J  CONST_16  CAN   NAM  CAL  OAY     0.00   0.0  0
 K7J  CONST_17  CAZ   NAM  CAL  OAY   180.00   0.0  0
 K7J  CONST_18  CAQ   NAP  CAO  CAN   180.00   0.0  0
 K7J  CONST_19  HNAP  NAP  CAO  CAN     0.00   0.0  0
 K7J  CONST_20  CA    N    CAF  OAU     0.00   0.0  0
 K7J  CONST_21  CA    N    CAF  CAE   180.00   0.0  0
 K7J  CONST_22  CAK   NAJ  C    CA    180.00   0.0  0
 K7J  CONST_23  CAK   NAJ  C    O       0.00   0.0  0
 K7J  CONST_24  CAQ   NAP  CAO  OBC     0.00   0.0  0
 K7J  CONST_25  HN    N    CAF  OAU   180.00   0.0  0
 K7J  CONST_26  HNAJ  NAJ  C    CA      0.00   0.0  0
 K7J  Var_01    CBB   CBA  CAZ  NAM   -35.99  30.0  1
 K7J  Var_02    CAZ   CBA  CBB  CAN    38.39  30.0  1
 K7J  Var_03    CBA   CAZ  NAM  CAN    21.03  30.0  1
 K7J  Var_04    CBF   CBG  CBD  CAQ   115.44  30.0  2
 K7J  Var_05    CAB   CAD  CAE  CAF  -178.00  30.0  3
 K7J  Var_06    CAD   CAE  CAF  OAU    40.09  30.0  3
 K7J  Var_07    OAA   CAB  CAD  CAE    -1.17  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
 K7J  chir_01  CA   C    CB   N    positiv
 K7J  chir_02  CAK  NAJ  CAL  CAX  positiv
 K7J  chir_03  CAN  NAM  CBB  CAO  negativ
 K7J  chir_04  CAR  OAE  CAQ  CAS  negativ
 K7J  chir_05  CAQ  NAP  CBD  CAR  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
 K7J  plan-1  CAD   0.020
 K7J  plan-1  CAB   0.020
 K7J  plan-1  OAA   0.020
 K7J  plan-1  OAC   0.020
 K7J  plan-2  CBD   0.020
 K7J  plan-2  CBG   0.020
 K7J  plan-2  CBF   0.020
 K7J  plan-2  CBH   0.020
 K7J  plan-2  CBI   0.020
 K7J  plan-2  CBK   0.020
 K7J  plan-2  CBJ   0.020
 K7J  plan-2  HBF   0.020
 K7J  plan-2  HBH   0.020
 K7J  plan-2  HBI   0.020
 K7J  plan-2  HBK   0.020
 K7J  plan-2  HBJ   0.020
 K7J  plan-3  CA    0.020
 K7J  plan-3  C     0.020
 K7J  plan-3  O     0.020
 K7J  plan-3  NAJ   0.020
 K7J  plan-3  CAK   0.020
 K7J  plan-3  HNAJ  0.020
 K7J  plan-4  CAK   0.020
 K7J  plan-4  CAL   0.020
 K7J  plan-4  OAY   0.020
 K7J  plan-4  NAM   0.020
 K7J  plan-4  CAN   0.020
 K7J  plan-4  CAZ   0.020
 K7J  plan-5  CAN   0.020
 K7J  plan-5  CAO   0.020
 K7J  plan-5  OBC   0.020
 K7J  plan-5  CAQ   0.020
 K7J  plan-5  NAP   0.020
 K7J  plan-5  HNAP  0.020
 K7J  plan-6  CAF   0.020
 K7J  plan-6  OAU   0.020
 K7J  plan-6  CAE   0.020
 K7J  plan-6  N     0.020
 K7J  plan-6  CA    0.020
 K7J  plan-6  HN    0.020

