# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 17:14:52 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(CC4)C#N)C(C)(C)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
 6Z3  6Z3  (2~{S},4~{R})-1-[(2~{S})-2-[(1-cyanocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  70  37  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6Z3
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
 6Z3  CAP  C  CH2   0  -0.433  -8.8133   0.2533  -0.4157
 6Z3  CAQ  C  CH2   0  -0.432  -8.5052   0.4681   1.0082
 6Z3  CBK  C  CT    0  -0.289  -7.4109   0.6952  -0.0225
 6Z3  CAJ  C  CSP   0   0.098  -7.0679   2.0571  -0.3023
 6Z3  NAE  N  NS    0  -0.249  -6.7808   3.1505  -0.5255
 6Z3  CAZ  C  C     0   0.643  -6.3233  -0.3442  -0.1130
 6Z3  OAG  O  O     0  -0.476  -6.5794  -1.5097   0.1359
 6Z3  NAW  N  NH1   0  -0.668  -5.1186   0.1051  -0.4890
 6Z3  CBH  C  CH1   0  -0.183  -3.9478  -0.7331  -0.6252
 6Z3  CBJ  C  CT    0  -0.084  -3.5688  -0.9694  -2.1180
 6Z3  CAD  C  CH3   0  -0.654  -3.2496   0.3381  -2.8436
 6Z3  CAB  C  CH3   0  -0.670  -2.3610  -1.9033  -2.1988
 6Z3  CAC  C  CH3   0  -0.646  -4.7545  -1.6488  -2.8081
 6Z3  CBA  C  C     0   0.598  -2.8346  -0.0518   0.1674
 6Z3  OAH  O  O     0  -0.496  -2.7230   1.1689   0.1325
 6Z3  N    N  NT    0  -0.478  -1.9944  -0.8030   0.8908
 6Z3  CD2  C  CH2   0  -0.305  -2.0602  -2.2302   1.1813
 6Z3  CG   C  CH1   0   0.001  -1.2808  -2.3478   2.4869
 6Z3  OD1  O  OH1   0  -0.667  -2.0449  -1.9483   3.5998
 6Z3  CB   C  CH2   0  -0.499  -0.1819  -1.3188   2.2849
 6Z3  CA   C  CH1   0  -0.177  -0.9050  -0.1524   1.5980
 6Z3  C    C  C     0   0.567   0.0308   0.5667   0.6382
 6Z3  O    O  O     0  -0.471   0.2825   0.1315  -0.4723
 6Z3  NAV  N  NH1   0  -0.639   0.6150   1.6623   1.1448
 6Z3  CAR  C  CH2   0  -0.344   1.6531   2.3667   0.4336
 6Z3  CBC  C  CR6   0   0.097   2.9385   1.5848   0.3090
 6Z3  CAK  C  CR16  0  -0.271   3.3867   0.7593   1.3358
 6Z3  CAM  C  CR16  0  -0.293   4.5824   0.0700   1.2218
 6Z3  CAL  C  CR16  0  -0.290   3.7198   1.7025  -0.8344
 6Z3  CAN  C  CR16  0  -0.291   4.9173   1.0140  -0.9551
 6Z3  CBD  C  CR6   0   0.076   5.3691   0.1885   0.0743
 6Z3  CBE  C  CR5   0  -0.310   6.6275  -0.5495  -0.0534
 6Z3  SAX  S  S2    0   0.220   6.7152  -2.2256   0.3535
 6Z3  CAO  C  CR15  0  -0.223   8.3752  -2.2243  -0.0673
 6Z3  NAU  N  N     0  -0.373   8.8301  -1.0860  -0.4754
 6Z3  CBB  C  CR5   0   0.322   7.8582  -0.1215  -0.4744
 6Z3  CAA  C  CH3   0  -0.741   8.2200   1.2669  -0.8839
 6Z3  H1   H  HCH2  0   0.292  -8.8911  -0.7590  -0.7876
 6Z3  H2   H  HCH2  0   0.294  -9.4182   0.9840  -0.9346
 6Z3  H3   H  HCH2  0   0.294  -8.8940   1.3507   1.4970
 6Z3  H4   H  HCH2  0   0.292  -8.3668  -0.3913   1.6494
 6Z3  H5   H  HNH1  0   0.404  -4.9616   1.0955  -0.5995
 6Z3  H6   H  HCH1  0   0.279  -4.1919  -1.7046  -0.1946
 6Z3  H7   H  HCH3  0   0.238  -2.3553   0.8231  -2.4531
 6Z3  H8   H  HCH3  0   0.231  -3.0758   0.1335  -3.9016
 6Z3  H9   H  HCH3  0   0.221  -4.0752   1.0494  -2.7886
 6Z3  H10  H  HCH3  0   0.228  -2.5632  -2.8593  -1.7108
 6Z3  H11  H  HCH3  0   0.238  -2.1302  -2.1178  -3.2435
 6Z3  H12  H  HCH3  0   0.246  -1.4670  -1.4686  -1.7515
 6Z3  H13  H  HCH3  0   0.230  -5.6301  -1.0006  -2.8566
 6Z3  H14  H  HCH3  0   0.235  -4.4840  -1.9074  -3.8333
 6Z3  H15  H  HCH3  0   0.229  -5.0405  -2.5698  -2.2976
 6Z3  H16  H  HCH2  0   0.270  -3.0869  -2.5822   1.2817
 6Z3  H17  H  HCH2  0   0.254  -1.5723  -2.8191   0.4015
 6Z3  H18  H  HCH1  0   0.249  -0.8804  -3.3599   2.6103
 6Z3  H19  H  HOH1  0   0.455  -2.7717  -2.5687   3.7130
 6Z3  H20  H  HCH2  0   0.276   0.3002  -1.0215   3.2154
 6Z3  H21  H  HCH2  0   0.265   0.5816  -1.7376   1.6263
 6Z3  H22  H  HCH1  0   0.284  -1.3019   0.5470   2.3403
 6Z3  H23  H  HNH1  0   0.409   0.3614   1.9797   2.0655
 6Z3  H24  H  HCH2  0   0.260   1.2996   2.6512  -0.5597
 6Z3  H25  H  HCH2  0   0.281   1.8401   3.2946   0.9757
 6Z3  H26  H  HCR6  0   0.249   2.7985   0.6491   2.2386
 6Z3  H27  H  HCR6  0   0.255   4.9129  -0.5560   2.0420
 6Z3  H28  H  HCR6  0   0.254   3.3836   2.3269  -1.6538
 6Z3  H29  H  HCR6  0   0.260   5.4896   1.0967  -1.8704
 6Z3  H30  H  HCR5  0   0.301   8.9724  -3.1221   0.0137
 6Z3  H31  H  HCH3  0   0.254   8.3194   1.3491  -1.9680
 6Z3  H32  H  HCH3  0   0.248   7.4731   1.9905  -0.5638
 6Z3  H33  H  HCH3  0   0.256   9.1780   1.5497  -0.4479

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
 6Z3  NAU  CAO  aromatic  1.292  0.020  1.292
 6Z3  NAU  CBB  aromatic  1.369  0.020  1.369
 6Z3  CAO  SAX  aromatic  1.712  0.020  1.712
 6Z3  CAA  CBB  single    1.492  0.020  1.492
 6Z3  CBB  CBE  aromatic  1.369  0.020  1.369
 6Z3  SAX  CBE  aromatic  1.727  0.020  1.727
 6Z3  CBE  CBD  single    1.464  0.020  1.464
 6Z3  CBD  CAN  aromatic  1.395  0.020  1.395
 6Z3  CBD  CAM  aromatic  1.396  0.020  1.396
 6Z3  CAN  CAL  aromatic  1.387  0.020  1.387
 6Z3  CAM  CAK  aromatic  1.385  0.020  1.385
 6Z3  CAL  CBC  aromatic  1.390  0.020  1.390
 6Z3  CAK  CBC  aromatic  1.392  0.020  1.392
 6Z3  CBC  CAR  single    1.510  0.020  1.510
 6Z3  CAR  NAV  single    1.442  0.020  1.442
 6Z3  NAV  C    single    1.341  0.020  1.341
 6Z3  C    O    double    1.219  0.020  1.219
 6Z3  C    CA   single    1.521  0.020  1.521
 6Z3  CB   CA   single    1.535  0.020  1.535
 6Z3  CB   CG   single    1.519  0.020  1.519
 6Z3  CA   N    single    1.453  0.020  1.453
 6Z3  CG   OD1  single    1.408  0.020  1.408
 6Z3  CG   CD2  single    1.525  0.020  1.525
 6Z3  N    CD2  single    1.458  0.020  1.458
 6Z3  N    CBA  single    1.339  0.020  1.339
 6Z3  OAH  CBA  double    1.226  0.020  1.226
 6Z3  CBA  CBH  single    1.527  0.020  1.527
 6Z3  CAC  CBJ  single    1.531  0.020  1.531
 6Z3  CBH  CBJ  single    1.558  0.020  1.558
 6Z3  CBH  NAW  single    1.446  0.020  1.446
 6Z3  CBJ  CAD  single    1.529  0.020  1.529
 6Z3  CBJ  CAB  single    1.529  0.020  1.529
 6Z3  NAW  CAZ  single    1.340  0.020  1.340
 6Z3  CAZ  OAG  double    1.219  0.020  1.219
 6Z3  CAZ  CBK  single    1.507  0.020  1.507
 6Z3  NAE  CAJ  triple    1.152  0.020  1.152
 6Z3  CAJ  CBK  single    1.432  0.020  1.432
 6Z3  CBK  CAQ  single    1.520  0.020  1.520
 6Z3  CBK  CAP  single    1.522  0.020  1.522
 6Z3  CAQ  CAP  single    1.473  0.020  1.473
 6Z3  CAP  H1   single    0.970  0.020  1.090
 6Z3  CAP  H2   single    0.970  0.020  1.090
 6Z3  CAQ  H3   single    0.970  0.020  1.090
 6Z3  CAQ  H4   single    0.970  0.020  1.090
 6Z3  NAW  H5   single    0.860  0.020  1.020
 6Z3  CBH  H6   single    0.970  0.020  1.090
 6Z3  CAD  H7   single    0.970  0.020  1.090
 6Z3  CAD  H8   single    0.970  0.020  1.090
 6Z3  CAD  H9   single    0.970  0.020  1.090
 6Z3  CAB  H10  single    0.970  0.020  1.090
 6Z3  CAB  H11  single    0.970  0.020  1.090
 6Z3  CAB  H12  single    0.970  0.020  1.090
 6Z3  CAC  H13  single    0.970  0.020  1.090
 6Z3  CAC  H14  single    0.970  0.020  1.090
 6Z3  CAC  H15  single    0.970  0.020  1.090
 6Z3  CD2  H16  single    0.970  0.020  1.090
 6Z3  CD2  H17  single    0.970  0.020  1.090
 6Z3  CG   H18  single    0.970  0.020  1.090
 6Z3  OD1  H19  single    0.850  0.020  0.980
 6Z3  CB   H20  single    0.970  0.020  1.090
 6Z3  CB   H21  single    0.970  0.020  1.090
 6Z3  CA   H22  single    0.970  0.020  1.090
 6Z3  NAV  H23  single    0.860  0.020  1.020
 6Z3  CAR  H24  single    0.970  0.020  1.090
 6Z3  CAR  H25  single    0.970  0.020  1.090
 6Z3  CAK  H26  single    0.930  0.020  1.080
 6Z3  CAM  H27  single    0.930  0.020  1.080
 6Z3  CAL  H28  single    0.930  0.020  1.080
 6Z3  CAN  H29  single    0.930  0.020  1.080
 6Z3  CAO  H30  single    0.930  0.020  1.080
 6Z3  CAA  H31  single    0.970  0.020  1.090
 6Z3  CAA  H32  single    0.970  0.020  1.090
 6Z3  CAA  H33  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
 6Z3  H2   CAP  H1   115.30  3.000
 6Z3  H2   CAP  CBK  116.31  3.000
 6Z3  H1   CAP  CBK  115.28  3.000
 6Z3  H2   CAP  CAQ  118.85  3.000
 6Z3  H1   CAP  CAQ  118.96  3.000
 6Z3  CBK  CAP  CAQ   60.99  3.000
 6Z3  H4   CAQ  H3   115.26  3.000
 6Z3  H4   CAQ  CBK  115.38  3.000
 6Z3  H3   CAQ  CBK  116.32  3.000
 6Z3  H4   CAQ  CAP  118.97  3.000
 6Z3  H3   CAQ  CAP  118.75  3.000
 6Z3  CBK  CAQ  CAP   61.11  3.000
 6Z3  CAZ  CBK  CAJ  118.12  3.000
 6Z3  CAJ  CBK  CAQ  116.54  3.000
 6Z3  CAZ  CBK  CAQ  117.20  3.000
 6Z3  CAQ  CBK  CAP   57.90  3.000
 6Z3  CAJ  CBK  CAP  116.51  3.000
 6Z3  CAZ  CBK  CAP  116.69  3.000
 6Z3  NAE  CAJ  CBK  180.00  3.000
 6Z3  NAW  CAZ  OAG  124.54  3.000
 6Z3  OAG  CAZ  CBK  119.71  3.000
 6Z3  NAW  CAZ  CBK  115.75  3.000
 6Z3  H5   NAW  CBH  115.63  3.000
 6Z3  H5   NAW  CAZ  120.00  3.000
 6Z3  CBH  NAW  CAZ  124.06  3.000
 6Z3  H6   CBH  CBA  110.84  3.000
 6Z3  H6   CBH  CBJ  107.32  3.000
 6Z3  CBA  CBH  CBJ  112.81  3.000
 6Z3  H6   CBH  NAW  107.34  3.000
 6Z3  CBJ  CBH  NAW  112.02  3.000
 6Z3  CBA  CBH  NAW  106.42  3.000
 6Z3  CAC  CBJ  CAB  108.48  3.000
 6Z3  CAB  CBJ  CAD  109.41  3.000
 6Z3  CAC  CBJ  CAD  109.10  3.000
 6Z3  CAB  CBJ  CBH  109.60  3.000
 6Z3  CAD  CBJ  CBH  112.07  3.000
 6Z3  CAC  CBJ  CBH  108.11  3.000
 6Z3  H9   CAD  H8   106.95  3.000
 6Z3  H9   CAD  H7   108.23  3.000
 6Z3  H8   CAD  H7   107.47  3.000
 6Z3  H9   CAD  CBJ  112.06  3.000
 6Z3  H8   CAD  CBJ  109.44  3.000
 6Z3  H7   CAD  CBJ  112.45  3.000
 6Z3  H12  CAB  H11  107.33  3.000
 6Z3  H12  CAB  H10  108.51  3.000
 6Z3  H11  CAB  H10  107.15  3.000
 6Z3  H12  CAB  CBJ  112.49  3.000
 6Z3  H11  CAB  CBJ  109.74  3.000
 6Z3  H10  CAB  CBJ  111.39  3.000
 6Z3  H15  CAC  H14  107.72  3.000
 6Z3  H15  CAC  H13  108.18  3.000
 6Z3  H14  CAC  H13  107.34  3.000
 6Z3  H15  CAC  CBJ  111.51  3.000
 6Z3  H14  CAC  CBJ  109.68  3.000
 6Z3  H13  CAC  CBJ  112.22  3.000
 6Z3  N    CBA  OAH  121.11  3.000
 6Z3  OAH  CBA  CBH  119.71  3.000
 6Z3  N    CBA  CBH  119.18  3.000
 6Z3  CA   N    CD2  112.04  3.000
 6Z3  CD2  N    CBA  128.93  3.000
 6Z3  CA   N    CBA  118.83  3.000
 6Z3  H17  CD2  H16  108.20  3.000
 6Z3  H17  CD2  CG   109.96  3.000
 6Z3  H16  CD2  CG   112.19  3.000
 6Z3  H17  CD2  N    111.43  3.000
 6Z3  H16  CD2  N    112.15  3.000
 6Z3  CG   CD2  N    102.89  3.000
 6Z3  H18  CG   CB   112.11  3.000
 6Z3  H18  CG   OD1  111.81  3.000
 6Z3  CB   CG   OD1  107.79  3.000
 6Z3  H18  CG   CD2  110.76  3.000
 6Z3  OD1  CG   CD2  112.18  3.000
 6Z3  CB   CG   CD2  101.75  3.000
 6Z3  H19  OD1  CG   108.66  3.000
 6Z3  H21  CB   H20  108.09  3.000
 6Z3  H21  CB   CA   110.55  3.000
 6Z3  H20  CB   CA   112.54  3.000
 6Z3  H21  CB   CG   109.04  3.000
 6Z3  H20  CB   CG   113.05  3.000
 6Z3  CA   CB   CG   103.51  3.000
 6Z3  H22  CA   C    110.43  3.000
 6Z3  H22  CA   CB   110.67  3.000
 6Z3  C    CA   CB   110.60  3.000
 6Z3  H22  CA   N    110.15  3.000
 6Z3  CB   CA   N    103.34  3.000
 6Z3  C    CA   N    111.46  3.000
 6Z3  NAV  C    O    123.08  3.000
 6Z3  O    C    CA   122.21  3.000
 6Z3  NAV  C    CA   114.57  3.000
 6Z3  H23  NAV  CAR  118.59  3.000
 6Z3  H23  NAV  C    119.57  3.000
 6Z3  CAR  NAV  C    121.76  3.000
 6Z3  H25  CAR  H24  106.61  3.000
 6Z3  H25  CAR  CBC  109.61  3.000
 6Z3  H24  CAR  CBC  109.61  3.000
 6Z3  H25  CAR  NAV  107.09  3.000
 6Z3  H24  CAR  NAV  110.05  3.000
 6Z3  CBC  CAR  NAV  113.62  3.000
 6Z3  CAL  CBC  CAK  118.43  3.000
 6Z3  CAK  CBC  CAR  121.37  3.000
 6Z3  CAL  CBC  CAR  120.18  3.000
 6Z3  H26  CAK  CAM  119.13  3.000
 6Z3  H26  CAK  CBC  120.03  3.000
 6Z3  CAM  CAK  CBC  120.84  3.000
 6Z3  H27  CAM  CBD  119.95  3.000
 6Z3  H27  CAM  CAK  119.25  3.000
 6Z3  CBD  CAM  CAK  120.79  3.000
 6Z3  H28  CAL  CAN  119.22  3.000
 6Z3  H28  CAL  CBC  119.77  3.000
 6Z3  CAN  CAL  CBC  121.01  3.000
 6Z3  H29  CAN  CBD  119.87  3.000
 6Z3  H29  CAN  CAL  119.49  3.000
 6Z3  CBD  CAN  CAL  120.62  3.000
 6Z3  CBE  CBD  CAN  120.81  3.000
 6Z3  CAN  CBD  CAM  118.31  3.000
 6Z3  CBE  CBD  CAM  120.87  3.000
 6Z3  CBB  CBE  SAX  109.27  3.000
 6Z3  SAX  CBE  CBD  120.81  3.000
 6Z3  CBB  CBE  CBD  129.91  3.000
 6Z3  CAO  SAX  CBE   89.46  3.000
 6Z3  H30  CAO  NAU  124.10  3.000
 6Z3  H30  CAO  SAX  121.09  3.000
 6Z3  NAU  CAO  SAX  114.81  3.000
 6Z3  CBB  NAU  CAO  111.74  3.000
 6Z3  CAA  CBB  NAU  118.89  3.000
 6Z3  CAA  CBB  CBE  126.38  3.000
 6Z3  NAU  CBB  CBE  114.71  3.000
 6Z3  H33  CAA  H32  108.25  3.000
 6Z3  H33  CAA  H31  107.33  3.000
 6Z3  H32  CAA  H31  107.73  3.000
 6Z3  H33  CAA  CBB  110.17  3.000
 6Z3  H32  CAA  CBB  111.81  3.000
 6Z3  H31  CAA  CBB  111.38  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
 6Z3  CONST_01  CBD  CAN  CAL  CBC     0.00   0.0  0
 6Z3  CONST_02  CBD  CAM  CAK  CBC     0.00   0.0  0
 6Z3  CONST_03  CBE  CBD  CAM  CAK   180.00   0.0  0
 6Z3  CONST_04  CAN  CBD  CAM  CAK     0.00   0.0  0
 6Z3  CONST_05  CAN  CAL  CBC  CAK     0.00   0.0  0
 6Z3  CONST_08  CAL  CAN  CBD  CAM     0.00   0.0  0
 6Z3  CONST_09  CAL  CBC  CAK  CAM     0.00   0.0  0
 6Z3  CONST_10  CBE  CBD  CAN  CAL   180.00   0.0  0
 6Z3  CONST_13  NAU  CBB  CBE  CBD   180.00   0.0  0
 6Z3  CONST_14  CAO  SAX  CBE  CBD   180.00   0.0  0
 6Z3  CONST_15  CAO  NAU  CBB  CBE     0.00   0.0  0
 6Z3  CONST_16  NAU  CAO  SAX  CBE     0.00   0.0  0
 6Z3  CONST_17  CBB  NAU  CAO  SAX     0.00   0.0  0
 6Z3  CONST_18  NAU  CBB  CBE  SAX     0.00   0.0  0
 6Z3  CONST_19  CBB  CBE  SAX  CAO     0.00   0.0  0
 6Z3  CONST_20  CAN  CAL  CBC  CAR   180.00   0.0  0
 6Z3  CONST_21  CAM  CAK  CBC  CAR   180.00   0.0  0
 6Z3  CONST_22  CAA  CBB  CBE  CBD     0.00   0.0  0
 6Z3  CONST_23  CAA  CBB  CBE  SAX   180.00   0.0  0
 6Z3  CONST_24  CAA  CBB  NAU  CAO   180.00   0.0  0
 6Z3  CONST_25  H29  CAN  CAL  CBC   180.00   0.0  0
 6Z3  CONST_26  H27  CAM  CAK  CBC   180.00   0.0  0
 6Z3  CONST_27  H28  CAL  CBC  CAK   180.00   0.0  0
 6Z3  CONST_28  H26  CAK  CBC  CAL   180.00   0.0  0
 6Z3  CONST_29  H30  CAO  SAX  CBE   180.00   0.0  0
 6Z3  CONST_30  CA   N    CBA  CBH   180.00   0.0  0
 6Z3  CONST_31  CD2  N    CBA  CBH     0.00   0.0  0
 6Z3  CONST_32  CA   N    CBA  OAH     0.00   0.0  0
 6Z3  CONST_33  CD2  N    CBA  OAH   180.00   0.0  0
 6Z3  CONST_34  CBH  NAW  CAZ  CBK   180.00   0.0  0
 6Z3  CONST_35  CAR  NAV  C    CA    180.00   0.0  0
 6Z3  CONST_36  H5   NAW  CAZ  CBK     0.00   0.0  0
 6Z3  CONST_37  H23  NAV  C    CA      0.00   0.0  0
 6Z3  CONST_38  CBH  NAW  CAZ  OAG     0.00   0.0  0
 6Z3  CONST_39  CAR  NAV  C    O       0.00   0.0  0
 6Z3  Var_01    CA   N    CD2  CG     19.98  30.0  1
 6Z3  Var_02    CAZ  CBK  CAQ  CAP  -105.89  30.0  1
 6Z3  Var_03    NAW  CAZ  CBK  CAP   144.89  30.0  2
 6Z3  Var_04    CAL  CBC  CAR  NAV   145.19  30.0  3
 6Z3  Var_05    H31  CAA  CBB  CBE  -105.03  30.0  2
 6Z3  Var_06    CBC  CAR  NAV  C     -67.81  30.0  2
 6Z3  Var_07    H13  CAC  CBJ  CBH    65.83  30.0  3
 6Z3  Var_08    H7   CAD  CBJ  CBH    65.54  30.0  3
 6Z3  Var_09    H10  CAB  CBJ  CBH    58.16  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
 6Z3  chir_02  CBH  CBA  CBJ  NAW  positiv
 6Z3  chir_03  CG   OD1  CB   CD2  positiv
 6Z3  chir_04  CA   N    CB   C    negativ
 6Z3  chir_05  CBK  CAJ  CAQ  CAP  both

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
 6Z3  plan-1  CBD  0.020
 6Z3  plan-1  CBE  0.020
 6Z3  plan-1  SAX  0.020
 6Z3  plan-1  CAO  0.020
 6Z3  plan-1  NAU  0.020
 6Z3  plan-1  CBB  0.020
 6Z3  plan-1  CAA  0.020
 6Z3  plan-1  H30  0.020
 6Z3  plan-2  CAR  0.020
 6Z3  plan-2  CBC  0.020
 6Z3  plan-2  CAK  0.020
 6Z3  plan-2  CAM  0.020
 6Z3  plan-2  CAL  0.020
 6Z3  plan-2  CAN  0.020
 6Z3  plan-2  CBD  0.020
 6Z3  plan-2  CBE  0.020
 6Z3  plan-2  H26  0.020
 6Z3  plan-2  H27  0.020
 6Z3  plan-2  H28  0.020
 6Z3  plan-2  H29  0.020
 6Z3  plan-3  CA   0.020
 6Z3  plan-3  C    0.020
 6Z3  plan-3  O    0.020
 6Z3  plan-3  NAV  0.020
 6Z3  plan-3  CAR  0.020
 6Z3  plan-3  H23  0.020
 6Z3  plan-4  CBK  0.020
 6Z3  plan-4  CAZ  0.020
 6Z3  plan-4  OAG  0.020
 6Z3  plan-4  NAW  0.020
 6Z3  plan-4  CBH  0.020
 6Z3  plan-4  H5   0.020
 6Z3  plan-5  CBH  0.020
 6Z3  plan-5  CBA  0.020
 6Z3  plan-5  OAH  0.020
 6Z3  plan-5  N    0.020
 6Z3  plan-5  CD2  0.020
 6Z3  plan-5  CA   0.020

