# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:53:11 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2
#
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
 K2Z  K2Z  'benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)'  ligand  82  37  .  2022-07-25  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_K2Z
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
 K2Z  CAU   C  CH2   0  -0.284   -8.5605  -1.4908  -0.0672
 K2Z  CAS   C  CH2   0  -0.286   -9.0385  -2.8083  -0.6450
 K2Z  NBK   N  NT    0  -0.411   -8.3562  -3.9202  -0.0165
 K2Z  CAE   C  CH3   0  -0.518   -8.8304  -5.1895  -0.5157
 K2Z  CAT   C  CH2   0  -0.280   -6.9240  -3.7799  -0.1771
 K2Z  CAV   C  CH2   0  -0.294   -6.4415  -2.4609   0.3957
 K2Z  NBL   N  NT    0  -0.424   -7.1258  -1.3440  -0.2297
 K2Z  CAR   C  CH2   0  -0.252   -6.6763  -0.0596   0.2706
 K2Z  CAP   C  CH2   0  -0.500   -5.2394   0.2720  -0.1090
 K2Z  CAQ   C  CH2   0  -0.239   -4.8988   1.7018   0.2795
 K2Z  NAY   N  NH1   0  -0.635   -3.5184   2.0034  -0.0461
 K2Z  CBF   C  C     0   0.503   -2.8608   3.0487   0.4553
 K2Z  OAH   O  O     0  -0.496   -3.3496   3.8557   1.2372
 K2Z  CBM   C  CH1   0  -0.062   -1.3991   3.1865   0.0347
 K2Z  OAI   O  OH1   0  -0.668   -0.9238   4.4512   0.3923
 K2Z  CBJ   C  CH1   0  -0.099   -0.5434   2.0663   0.6594
 K2Z  CAO   C  CH2   0  -0.434   -0.6248   2.0229   2.1856
 K2Z  CAA   C  CH3   0  -0.671    0.2193   0.9114   2.7920
 K2Z  NBA   N  NH1   0  -0.632    0.8205   2.2413   0.2109
 K2Z  C     C  C     0   0.570    1.5549   1.2934  -0.3892
 K2Z  O     O  O     0  -0.490    1.1655   0.1600  -0.6185
 K2Z  CA    C  CH1   0  -0.213    2.9361   1.7644  -0.8516
 K2Z  CB    C  CH2   0  -0.443    2.8301   2.2396  -2.3017
 K2Z  CG    C  CH1   0  -0.234    4.1331   2.7613  -2.9132
 K2Z  CD2   C  CH3   0  -0.652    3.8738   3.1928  -4.3533
 K2Z  CD1   C  CH3   0  -0.666    4.7346   3.9053  -2.1048
 K2Z  N     N  NH1   0  -0.660    3.8973   0.6990  -0.7516
 K2Z  CBD   C  C     0   0.770    4.2393   0.1981   0.4508
 K2Z  OAF   O  O     0  -0.514    3.8992   0.6750   1.5146
 K2Z  OBB   O  O2    0  -0.479    5.0177  -0.8794   0.3250
 K2Z  CAW   C  CH2   0  -0.240    5.4892  -1.4808   1.5374
 K2Z  CBG   C  CR6   0   0.075    6.3590  -2.6365   1.1469
 K2Z  CAM   C  CR16  0  -0.284    7.6461  -2.4151   0.6616
 K2Z  CAK   C  CR16  0  -0.242    8.4492  -3.4811   0.2841
 K2Z  CAJ   C  CR16  0  -0.262    7.9738  -4.7833   0.3912
 K2Z  CAL   C  CR16  0  -0.241    6.6934  -5.0121   0.8752
 K2Z  CAN   C  CR16  0  -0.298    5.8898  -3.9416   1.2479
 K2Z  HAU   H  HCH2  0   0.236   -9.0640  -0.6715  -0.5861
 K2Z  HAUA  H  HCH2  0   0.189   -8.8585  -1.4326   0.9943
 K2Z  HAS   H  HCH2  0   0.235  -10.1137  -2.9046  -0.4742
 K2Z  HASA  H  HCH2  0   0.187   -8.8860  -2.8022  -1.7390
 K2Z  HAE   H  HCH3  0   0.190   -8.6524  -5.3253  -1.5942
 K2Z  HAEA  H  HCH3  0   0.232   -8.3356  -6.0083   0.0091
 K2Z  HAEB  H  HCH3  0   0.232   -9.9040  -5.2811  -0.3432
 K2Z  HAT   H  HCH2  0   0.235   -6.4224  -4.5987   0.3447
 K2Z  HATA  H  HCH2  0   0.187   -6.6257  -3.8437  -1.2390
 K2Z  HAV   H  HCH2  0   0.189   -6.5875  -2.4607   1.4903
 K2Z  HAVA  H  HCH2  0   0.240   -5.3678  -2.3831   0.2180
 K2Z  HAR   H  HCH2  0   0.230   -7.3315   0.7068  -0.1539
 K2Z  HARA  H  HCH2  0   0.193   -6.7881   0.0097   1.3671
 K2Z  HAP   H  HCH2  0   0.242   -4.5383  -0.4031   0.3870
 K2Z  HAPA  H  HCH2  0   0.237   -5.1147   0.1365  -1.1875
 K2Z  HAQ   H  HCH2  0   0.238   -5.5688   2.4000  -0.2313
 K2Z  HAQA  H  HCH2  0   0.242   -5.0450   1.8431   1.3518
 K2Z  HNAY  H  HNH1  0   0.408   -3.0713   1.4459  -0.7580
 K2Z  HBM   H  HCH1  0   0.269   -1.3311   3.0842  -1.0552
 K2Z  HOAI  H  HOH1  0   0.448   -1.5088   4.7862   1.0872
 K2Z  HBJ   H  HCH1  0   0.257   -0.8883   1.1094   0.2614
 K2Z  HAO   H  HCH2  0   0.227   -0.3198   2.9880   2.6003
 K2Z  HAOA  H  HCH2  0   0.236   -1.6668   1.8736   2.4800
 K2Z  HAA   H  HCH3  0   0.220   -0.0764  -0.0650   2.4052
 K2Z  HAAA  H  HCH3  0   0.231    1.2796   1.0433   2.5781
 K2Z  HAAB  H  HCH3  0   0.233    0.1003   0.8898   3.8755
 K2Z  HNBA  H  HNH1  0   0.396    1.2561   3.1263   0.4223
 K2Z  HA    H  HCH1  0   0.270    3.2648   2.6005  -0.2277
 K2Z  HB    H  HCH2  0   0.247    2.4446   1.4178  -2.9145
 K2Z  HBA   H  HCH2  0   0.246    2.0778   3.0332  -2.3416
 K2Z  HG    H  HCH1  0   0.224    4.8611   1.9434  -2.9379
 K2Z  HD2   H  HCH3  0   0.216    3.1699   4.0277  -4.3915
 K2Z  HD2A  H  HCH3  0   0.230    4.7955   3.5154  -4.8398
 K2Z  HD2B  H  HCH3  0   0.227    3.4543   2.3773  -4.9454
 K2Z  HD1   H  HCH3  0   0.231    5.0277   3.5921  -1.1019
 K2Z  HD1A  H  HCH3  0   0.234    5.6284   4.2939  -2.5947
 K2Z  HD1B  H  HCH3  0   0.217    4.0243   4.7299  -2.0045
 K2Z  HN    H  HNH1  0   0.402    4.1073   0.1603  -1.5779
 K2Z  HAW   H  HCH2  0   0.249    6.0541  -0.7502   2.1197
 K2Z  HAWA  H  HCH2  0   0.250    4.6459  -1.8189   2.1430
 K2Z  HAM   H  HCR6  0   0.255    8.0253  -1.4030   0.5823
 K2Z  HAK   H  HCR6  0   0.259    9.4478  -3.2965  -0.0900
 K2Z  HAJ   H  HCR6  0   0.259    8.6016  -5.6162   0.1019
 K2Z  HAL   H  HCR6  0   0.259    6.3186  -6.0235   0.9641
 K2Z  HAN   H  HCR6  0   0.256    4.8904  -4.1260   1.6237

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
 K2Z  CAU  CAS   single    1.516  0.020  1.516
 K2Z  CAU  NBL   single    1.451  0.020  1.451
 K2Z  CAS  NBK   single    1.448  0.020  1.448
 K2Z  NBK  CAE   single    1.444  0.020  1.444
 K2Z  NBK  CAT   single    1.448  0.020  1.448
 K2Z  CAT  CAV   single    1.517  0.020  1.517
 K2Z  CAV  NBL   single    1.451  0.020  1.451
 K2Z  NBL  CAR   single    1.450  0.020  1.450
 K2Z  CAR  CAP   single    1.523  0.020  1.523
 K2Z  CAP  CAQ   single    1.520  0.020  1.520
 K2Z  CAQ  NAY   single    1.450  0.020  1.450
 K2Z  NAY  CBF   single    1.333  0.020  1.333
 K2Z  CBF  OAH   double    1.225  0.020  1.225
 K2Z  CBF  CBM   single    1.527  0.020  1.527
 K2Z  CBM  OAI   single    1.398  0.020  1.398
 K2Z  CBM  CBJ   single    1.542  0.020  1.542
 K2Z  CBJ  CAO   single    1.529  0.020  1.529
 K2Z  CBJ  NBA   single    1.446  0.020  1.446
 K2Z  CAO  CAA   single    1.522  0.020  1.522
 K2Z  NBA  C     single    1.341  0.020  1.341
 K2Z  C    O     double    1.220  0.020  1.220
 K2Z  C    CA    single    1.531  0.020  1.531
 K2Z  CA   CB    single    1.530  0.020  1.530
 K2Z  CA   N     single    1.438  0.020  1.438
 K2Z  CB   CG    single    1.531  0.020  1.531
 K2Z  CG   CD2   single    1.526  0.020  1.526
 K2Z  CG   CD1   single    1.524  0.020  1.524
 K2Z  N    CBD   single    1.347  0.020  1.347
 K2Z  CBD  OAF   double    1.214  0.020  1.214
 K2Z  CBD  OBB   single    1.335  0.020  1.335
 K2Z  OBB  CAW   single    1.433  0.020  1.433
 K2Z  CAW  CBG   single    1.498  0.020  1.498
 K2Z  CBG  CAM   aromatic  1.393  0.020  1.393
 K2Z  CBG  CAN   aromatic  1.391  0.020  1.391
 K2Z  CAM  CAK   aromatic  1.387  0.020  1.387
 K2Z  CAK  CAJ   aromatic  1.390  0.020  1.390
 K2Z  CAJ  CAL   aromatic  1.388  0.020  1.388
 K2Z  CAL  CAN   aromatic  1.390  0.020  1.390
 K2Z  CAU  HAU   single    0.970  0.020  1.090
 K2Z  CAU  HAUA  single    0.970  0.020  1.090
 K2Z  CAS  HAS   single    0.970  0.020  1.090
 K2Z  CAS  HASA  single    0.970  0.020  1.090
 K2Z  CAE  HAE   single    0.970  0.020  1.090
 K2Z  CAE  HAEA  single    0.970  0.020  1.090
 K2Z  CAE  HAEB  single    0.970  0.020  1.090
 K2Z  CAT  HAT   single    0.970  0.020  1.090
 K2Z  CAT  HATA  single    0.970  0.020  1.090
 K2Z  CAV  HAV   single    0.970  0.020  1.090
 K2Z  CAV  HAVA  single    0.970  0.020  1.090
 K2Z  CAR  HAR   single    0.970  0.020  1.090
 K2Z  CAR  HARA  single    0.970  0.020  1.090
 K2Z  CAP  HAP   single    0.970  0.020  1.090
 K2Z  CAP  HAPA  single    0.970  0.020  1.090
 K2Z  CAQ  HAQ   single    0.970  0.020  1.090
 K2Z  CAQ  HAQA  single    0.970  0.020  1.090
 K2Z  NAY  HNAY  single    0.860  0.020  1.020
 K2Z  CBM  HBM   single    0.970  0.020  1.090
 K2Z  OAI  HOAI  single    0.850  0.020  0.980
 K2Z  CBJ  HBJ   single    0.970  0.020  1.090
 K2Z  CAO  HAO   single    0.970  0.020  1.090
 K2Z  CAO  HAOA  single    0.970  0.020  1.090
 K2Z  CAA  HAA   single    0.970  0.020  1.090
 K2Z  CAA  HAAA  single    0.970  0.020  1.090
 K2Z  CAA  HAAB  single    0.970  0.020  1.090
 K2Z  NBA  HNBA  single    0.860  0.020  1.020
 K2Z  CA   HA    single    0.970  0.020  1.090
 K2Z  CB   HB    single    0.970  0.020  1.090
 K2Z  CB   HBA   single    0.970  0.020  1.090
 K2Z  CG   HG    single    0.970  0.020  1.090
 K2Z  CD2  HD2   single    0.970  0.020  1.090
 K2Z  CD2  HD2A  single    0.970  0.020  1.090
 K2Z  CD2  HD2B  single    0.970  0.020  1.090
 K2Z  CD1  HD1   single    0.970  0.020  1.090
 K2Z  CD1  HD1A  single    0.970  0.020  1.090
 K2Z  CD1  HD1B  single    0.970  0.020  1.090
 K2Z  N    HN    single    0.860  0.020  1.020
 K2Z  CAW  HAW   single    0.970  0.020  1.090
 K2Z  CAW  HAWA  single    0.970  0.020  1.090
 K2Z  CAM  HAM   single    0.930  0.020  1.080
 K2Z  CAK  HAK   single    0.930  0.020  1.080
 K2Z  CAJ  HAJ   single    0.930  0.020  1.080
 K2Z  CAL  HAL   single    0.930  0.020  1.080
 K2Z  CAN  HAN   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
 K2Z  HAUA  CAU  HAU   107.02  3.000
 K2Z  HAUA  CAU  NBL   111.66  3.000
 K2Z  HAU   CAU  NBL   109.06  3.000
 K2Z  HAUA  CAU  CAS   109.10  3.000
 K2Z  HAU   CAU  CAS   108.99  3.000
 K2Z  NBL   CAU  CAS   110.91  3.000
 K2Z  HASA  CAS  HAS   106.92  3.000
 K2Z  HASA  CAS  NBK   111.66  3.000
 K2Z  HAS   CAS  NBK   109.15  3.000
 K2Z  HASA  CAS  CAU   109.22  3.000
 K2Z  HAS   CAS  CAU   109.10  3.000
 K2Z  NBK   CAS  CAU   110.69  3.000
 K2Z  CAT   NBK  CAE   111.82  3.000
 K2Z  CAT   NBK  CAS   110.08  3.000
 K2Z  CAE   NBK  CAS   111.73  3.000
 K2Z  HAEB  CAE  HAEA  107.89  3.000
 K2Z  HAEB  CAE  HAE   107.66  3.000
 K2Z  HAEA  CAE  HAE   107.77  3.000
 K2Z  HAEB  CAE  NBK   110.01  3.000
 K2Z  HAEA  CAE  NBK   110.15  3.000
 K2Z  HAE   CAE  NBK   113.19  3.000
 K2Z  HATA  CAT  HAT   106.96  3.000
 K2Z  HATA  CAT  CAV   109.10  3.000
 K2Z  HAT   CAT  CAV   108.98  3.000
 K2Z  HATA  CAT  NBK   111.60  3.000
 K2Z  HAT   CAT  NBK   109.17  3.000
 K2Z  CAV   CAT  NBK   110.92  3.000
 K2Z  HAVA  CAV  HAV   106.95  3.000
 K2Z  HAVA  CAV  NBL   109.81  3.000
 K2Z  HAV   CAV  NBL   111.38  3.000
 K2Z  HAVA  CAV  CAT   108.27  3.000
 K2Z  HAV   CAV  CAT   109.42  3.000
 K2Z  NBL   CAV  CAT   110.88  3.000
 K2Z  CAR   NBL  CAV   112.76  3.000
 K2Z  CAR   NBL  CAU   110.95  3.000
 K2Z  CAV   NBL  CAU   109.88  3.000
 K2Z  HARA  CAR  HAR   106.30  3.000
 K2Z  HARA  CAR  CAP   109.23  3.000
 K2Z  HAR   CAR  CAP   108.41  3.000
 K2Z  HARA  CAR  NBL   111.52  3.000
 K2Z  HAR   CAR  NBL   107.52  3.000
 K2Z  CAP   CAR  NBL   113.55  3.000
 K2Z  HAPA  CAP  HAP   107.33  3.000
 K2Z  HAPA  CAP  CAQ   110.05  3.000
 K2Z  HAP   CAP  CAQ   108.75  3.000
 K2Z  HAPA  CAP  CAR   109.05  3.000
 K2Z  HAP   CAP  CAR   110.97  3.000
 K2Z  CAQ   CAP  CAR   110.64  3.000
 K2Z  HAQA  CAQ  HAQ   107.10  3.000
 K2Z  HAQA  CAQ  NAY   108.73  3.000
 K2Z  HAQ   CAQ  NAY   110.20  3.000
 K2Z  HAQA  CAQ  CAP   110.05  3.000
 K2Z  HAQ   CAQ  CAP   110.10  3.000
 K2Z  NAY   CAQ  CAP   110.58  3.000
 K2Z  HNAY  NAY  CBF   118.70  3.000
 K2Z  HNAY  NAY  CAQ   117.74  3.000
 K2Z  CBF   NAY  CAQ   123.26  3.000
 K2Z  CBM   CBF  OAH   119.87  3.000
 K2Z  CBM   CBF  NAY   116.07  3.000
 K2Z  OAH   CBF  NAY   124.03  3.000
 K2Z  HBM   CBM  CBJ   107.48  3.000
 K2Z  HBM   CBM  OAI   108.52  3.000
 K2Z  CBJ   CBM  OAI   111.41  3.000
 K2Z  HBM   CBM  CBF   108.95  3.000
 K2Z  CBJ   CBM  CBF   110.73  3.000
 K2Z  OAI   CBM  CBF   109.68  3.000
 K2Z  HOAI  OAI  CBM   106.94  3.000
 K2Z  HBJ   CBJ  NBA   106.91  3.000
 K2Z  HBJ   CBJ  CAO   108.78  3.000
 K2Z  NBA   CBJ  CAO   111.29  3.000
 K2Z  HBJ   CBJ  CBM   108.28  3.000
 K2Z  NBA   CBJ  CBM   108.05  3.000
 K2Z  CAO   CBJ  CBM   113.30  3.000
 K2Z  HAOA  CAO  HAO   106.51  3.000
 K2Z  HAOA  CAO  CAA   108.77  3.000
 K2Z  HAO   CAO  CAA   109.80  3.000
 K2Z  HAOA  CAO  CBJ   108.87  3.000
 K2Z  HAO   CAO  CBJ   109.79  3.000
 K2Z  CAA   CAO  CBJ   112.89  3.000
 K2Z  HAAB  CAA  HAAA  107.68  3.000
 K2Z  HAAB  CAA  HAA   107.76  3.000
 K2Z  HAAA  CAA  HAA   107.60  3.000
 K2Z  HAAB  CAA  CAO   110.48  3.000
 K2Z  HAAA  CAA  CAO   111.90  3.000
 K2Z  HAA   CAA  CAO   111.22  3.000
 K2Z  HNBA  NBA  C     118.52  3.000
 K2Z  HNBA  NBA  CBJ   116.64  3.000
 K2Z  C     NBA  CBJ   124.73  3.000
 K2Z  CA    C    O     121.13  3.000
 K2Z  CA    C    NBA   114.32  3.000
 K2Z  O     C    NBA   124.47  3.000
 K2Z  HA    CA   N     109.01  3.000
 K2Z  HA    CA   CB    108.91  3.000
 K2Z  N     CA   CB    110.02  3.000
 K2Z  HA    CA   C     109.51  3.000
 K2Z  N     CA   C     110.74  3.000
 K2Z  CB    CA   C     108.62  3.000
 K2Z  HBA   CB   HB    106.37  3.000
 K2Z  HBA   CB   CG    108.87  3.000
 K2Z  HB    CB   CG    109.38  3.000
 K2Z  HBA   CB   CA    107.91  3.000
 K2Z  HB    CB   CA    108.77  3.000
 K2Z  CG    CB   CA    115.18  3.000
 K2Z  HG    CG   CD1   108.06  3.000
 K2Z  HG    CG   CD2   107.63  3.000
 K2Z  CD1   CG   CD2   110.82  3.000
 K2Z  HG    CG   CB    108.68  3.000
 K2Z  CD1   CG   CB    112.32  3.000
 K2Z  CD2   CG   CB    109.19  3.000
 K2Z  HD2B  CD2  HD2A  107.68  3.000
 K2Z  HD2B  CD2  HD2   107.72  3.000
 K2Z  HD2A  CD2  HD2   107.62  3.000
 K2Z  HD2B  CD2  CG    111.47  3.000
 K2Z  HD2A  CD2  CG    111.16  3.000
 K2Z  HD2   CD2  CG    111.01  3.000
 K2Z  HD1B  CD1  HD1A  107.75  3.000
 K2Z  HD1B  CD1  HD1   107.87  3.000
 K2Z  HD1A  CD1  HD1   107.16  3.000
 K2Z  HD1B  CD1  CG    111.00  3.000
 K2Z  HD1A  CD1  CG    110.64  3.000
 K2Z  HD1   CD1  CG    112.22  3.000
 K2Z  HN    N    CBD   118.69  3.000
 K2Z  HN    N    CA    118.55  3.000
 K2Z  CBD   N    CA    120.48  3.000
 K2Z  OBB   CBD  OAF   124.24  3.000
 K2Z  OBB   CBD  N     111.35  3.000
 K2Z  OAF   CBD  N     124.40  3.000
 K2Z  CAW   OBB  CBD   116.79  3.000
 K2Z  HAWA  CAW  HAW   108.12  3.000
 K2Z  HAWA  CAW  CBG   110.74  3.000
 K2Z  HAW   CAW  CBG   110.78  3.000
 K2Z  HAWA  CAW  OBB   110.19  3.000
 K2Z  HAW   CAW  OBB   109.91  3.000
 K2Z  CBG   CAW  OBB   107.11  3.000
 K2Z  CAN   CBG  CAM   119.08  3.000
 K2Z  CAN   CBG  CAW   120.61  3.000
 K2Z  CAM   CBG  CAW   120.30  3.000
 K2Z  HAM   CAM  CAK   119.69  3.000
 K2Z  HAM   CAM  CBG   119.81  3.000
 K2Z  CAK   CAM  CBG   120.50  3.000
 K2Z  HAK   CAK  CAJ   120.13  3.000
 K2Z  HAK   CAK  CAM   119.82  3.000
 K2Z  CAJ   CAK  CAM   120.06  3.000
 K2Z  HAJ   CAJ  CAL   120.10  3.000
 K2Z  HAJ   CAJ  CAK   120.11  3.000
 K2Z  CAL   CAJ  CAK   119.79  3.000
 K2Z  HAL   CAL  CAN   119.85  3.000
 K2Z  HAL   CAL  CAJ   120.15  3.000
 K2Z  CAN   CAL  CAJ   120.00  3.000
 K2Z  HAN   CAN  CAL   119.69  3.000
 K2Z  HAN   CAN  CBG   119.75  3.000
 K2Z  CAL   CAN  CBG   120.56  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
 K2Z  CONST_01  CAJ   CAK  CAM  CBG     0.00   0.0  0
 K2Z  CONST_02  CAJ   CAL  CAN  CBG     0.00   0.0  0
 K2Z  CONST_03  CAL   CAN  CBG  CAM     0.00   0.0  0
 K2Z  CONST_04  CAL   CAJ  CAK  CAM     0.00   0.0  0
 K2Z  CONST_05  CAN   CBG  CAM  CAK     0.00   0.0  0
 K2Z  CONST_06  CAN   CAL  CAJ  CAK     0.00   0.0  0
 K2Z  CONST_07  CAK   CAM  CBG  CAW   180.00   0.0  0
 K2Z  CONST_08  CAL   CAN  CBG  CAW   180.00   0.0  0
 K2Z  CONST_09  HAK   CAK  CAM  CBG   180.00   0.0  0
 K2Z  CONST_10  HAL   CAL  CAN  CBG   180.00   0.0  0
 K2Z  CONST_11  HAN   CAN  CBG  CAM   180.00   0.0  0
 K2Z  CONST_12  HAJ   CAJ  CAK  CAM   180.00   0.0  0
 K2Z  CONST_13  HAM   CAM  CAK  CAJ   180.00   0.0  0
 K2Z  CONST_14  OAH   CBF  NAY  CAQ     0.00   0.0  0
 K2Z  CONST_15  CBM   CBF  NAY  CAQ   180.00   0.0  0
 K2Z  CONST_16  O     C    NBA  CBJ     0.00   0.0  0
 K2Z  CONST_17  CA    C    NBA  CBJ   180.00   0.0  0
 K2Z  CONST_18  HNAY  NAY  CBF  OAH   180.00   0.0  0
 K2Z  CONST_19  HNBA  NBA  C    O     180.00   0.0  0
 K2Z  Var_01    CAT   NBK  CAS  CAU   -57.26  30.0  1
 K2Z  Var_02    CAT   CAV  NBL  CAU    56.78  30.0  1
 K2Z  Var_03    CAV   NBL  CAU  CAS   -57.09  30.0  1
 K2Z  Var_04    CAV   CAT  NBK  CAS    57.10  30.0  1
 K2Z  Var_05    NBL   CAU  CAS  NBK    57.80  30.0  1
 K2Z  Var_06    NBL   CAV  CAT  NBK   -57.32  30.0  1
 K2Z  Var_07    CAP   CAR  NBL  CAU  -168.83  30.0  3
 K2Z  Var_08    CAM   CBG  CAW  OBB    75.55  30.0  2
 K2Z  Var_09    HAE   CAE  NBK  CAS    62.07  30.0  3
 K2Z  Var_10    CAQ   CAP  CAR  NBL   172.21  30.0  3
 K2Z  Var_11    CBG   CAW  OBB  CBD  -178.63  30.0  3
 K2Z  Var_12    NAY   CAQ  CAP  CAR   178.29  30.0  3
 K2Z  Var_13    CBF   NAY  CAQ  CAP  -163.72  30.0  3
 K2Z  Var_14    CD2   CG   CB   CA    179.86  30.0  3
 K2Z  Var_15    OAF   CBD  N    CA     -8.27  30.0  2
 K2Z  Var_16    HAA   CAA  CAO  CBJ   -58.01  30.0  3
 K2Z  Var_17    HD2   CD2  CG   CB     63.61  30.0  3
 K2Z  Var_18    HD1   CD1  CG   CB     63.66  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
 K2Z  chir_01  CBM  CBF  OAI  CBJ  negativ
 K2Z  chir_02  CBJ  NBA  CAO  CBM  negativ
 K2Z  chir_03  CA   N    C    CB   positiv

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
 K2Z  plan-1  CAW   0.020
 K2Z  plan-1  CBG   0.020
 K2Z  plan-1  CAM   0.020
 K2Z  plan-1  CAK   0.020
 K2Z  plan-1  CAJ   0.020
 K2Z  plan-1  CAL   0.020
 K2Z  plan-1  CAN   0.020
 K2Z  plan-1  HAM   0.020
 K2Z  plan-1  HAK   0.020
 K2Z  plan-1  HAJ   0.020
 K2Z  plan-1  HAL   0.020
 K2Z  plan-1  HAN   0.020
 K2Z  plan-2  CBJ   0.020
 K2Z  plan-2  NBA   0.020
 K2Z  plan-2  C     0.020
 K2Z  plan-2  O     0.020
 K2Z  plan-2  CA    0.020
 K2Z  plan-2  HNBA  0.020
 K2Z  plan-3  CAQ   0.020
 K2Z  plan-3  NAY   0.020
 K2Z  plan-3  CBF   0.020
 K2Z  plan-3  OAH   0.020
 K2Z  plan-3  CBM   0.020
 K2Z  plan-3  HNAY  0.020
 K2Z  plan-4  N     0.020
 K2Z  plan-4  CBD   0.020
 K2Z  plan-4  OAF   0.020
 K2Z  plan-4  OBB   0.020

