# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 00:45:23 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)NCCNC(=O)c2cccc(c2)c3ccccc3
#
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
 BZ7  BZ7  N~1~-{2-[([1,1'-biphenyl]-3-carbonyl)amino]ethyl}-N~4~-tert-butyl-N~2~-(3-phenylpropanoyl)-L-aspartamide  ligand  78  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BZ7
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
 BZ7  N    N  NH1   0  -0.644    3.5454  -0.2983  -0.1509
 BZ7  CA   C  CH1   0  -0.194    2.2985  -0.8530  -0.6007
 BZ7  CAA  C  CR16  0  -0.240    9.6796   2.3869   0.4169
 BZ7  CAB  C  CR16  0  -0.311    8.5349   1.9824  -0.2576
 BZ7  CAC  C  CR6   0   0.127    7.3586   2.7243  -0.1791
 BZ7  CAD  C  CR16  0  -0.307    7.3551   3.8836   0.5938
 BZ7  CAE  C  CR16  0  -0.240    8.4962   4.2920   1.2712
 BZ7  CAF  C  CR16  0  -0.273    9.6633   3.5433   1.1857
 BZ7  CAG  C  CH2   0  -0.506    6.1088   2.2609  -0.8751
 BZ7  CAH  C  CH2   0  -0.581    5.2608   1.3886   0.0474
 BZ7  CAI  C  C     0   0.580    3.9988   0.8827  -0.6139
 BZ7  CAS  C  CT    0   0.096    5.2667  -4.4880   0.2022
 BZ7  CAT  C  CH3   0  -0.642    4.9385  -5.7769  -0.5519
 BZ7  CAU  C  CH3   0  -0.680    5.7626  -4.8389   1.6037
 BZ7  CAV  C  CH3   0  -0.641    6.3450  -3.6891  -0.5310
 BZ7  CAX  C  CH2   0  -0.295   -1.2361   0.5245  -0.5981
 BZ7  CAY  C  CH2   0  -0.299   -2.0675  -0.2984   0.3873
 BZ7  C    C  C     0   0.555    1.1163   0.0034  -0.1378
 BZ7  O    O  O     0  -0.482    1.1744   0.6954   0.8641
 BZ7  NAN  N  NH1   0  -0.633    0.0239  -0.1082  -0.9074
 BZ7  NAZ  N  NH1   0  -0.647   -3.3395   0.3244   0.6672
 BZ7  OAK  O  O     0  -0.492    3.4224   1.4901  -1.5030
 BZ7  CB   C  CH2   0  -0.599    2.1476  -2.2753  -0.0596
 BZ7  CBA  C  C     0   0.530   -4.4246   0.1465  -0.1046
 BZ7  CBC  C  CR6   0  -0.007   -5.6462   0.9158   0.2886
 BZ7  CBD  C  CR16  0  -0.308   -5.5807   2.1480   0.9338
 BZ7  CBE  C  CR16  0  -0.226   -6.7509   2.8194   1.2561
 BZ7  CBF  C  CR16  0  -0.308   -7.9832   2.2680   0.9439
 BZ7  CBG  C  CR6   0   0.111   -8.0689   1.0354   0.2932
 BZ7  CBH  C  CR16  0  -0.342   -6.8866   0.3774  -0.0376
 BZ7  CBI  C  CR6   0   0.089   -9.3806   0.4430  -0.0406
 BZ7  CBJ  C  CR16  0  -0.310  -10.4693   0.5878   0.8211
 BZ7  CBK  C  CR16  0  -0.239  -11.7005   0.0291   0.5100
 BZ7  CBL  C  CR16  0  -0.265  -11.8662  -0.6865  -0.6686
 BZ7  CBM  C  CR16  0  -0.239  -10.7907  -0.8363  -1.5345
 BZ7  CBN  C  CR16  0  -0.310   -9.5601  -0.2767  -1.2236
 BZ7  OBB  O  O     0  -0.488   -4.4374  -0.6112  -1.0656
 BZ7  CG   C  C     0   0.559    3.2896  -3.1423  -0.5670
 BZ7  ND2  N  NH1   0  -0.645    4.0630  -3.6680   0.3918
 BZ7  OD1  O  O     0  -0.497    3.4640  -3.2973  -1.7676
 BZ7  H1   H  HNH1  0   0.397    4.0000  -0.7111   0.6484
 BZ7  H2   H  HCH1  0   0.287    2.3002  -0.8985  -1.6932
 BZ7  H4   H  HCR6  0   0.246    8.5578   1.0801  -0.8583
 BZ7  H5   H  HCR6  0   0.247    6.4493   4.4751   0.6629
 BZ7  H6   H  HCR6  0   0.253    8.4747   5.1975   1.8644
 BZ7  H7   H  HCR6  0   0.253   10.5541   3.8604   1.7128
 BZ7  H8   H  HCH2  0   0.253    5.5250   3.1213  -1.2056
 BZ7  H9   H  HCH2  0   0.252    6.3742   1.6943  -1.7704
 BZ7  H10  H  HCH2  0   0.260    5.8524   0.5487   0.4207
 BZ7  H11  H  HCH2  0   0.283    4.9639   1.9633   0.9312
 BZ7  H12  H  HCH3  0   0.240    4.6302  -5.5826  -1.5770
 BZ7  H13  H  HCH3  0   0.227    5.8197  -6.4191  -0.5822
 BZ7  H14  H  HCH3  0   0.228    4.1405  -6.3265  -0.0498
 BZ7  H15  H  HCH3  0   0.239    5.0148  -5.4090   2.1588
 BZ7  H16  H  HCH3  0   0.244    6.6660  -5.4452   1.5409
 BZ7  H17  H  HCH3  0   0.238    6.0050  -3.9409   2.1760
 BZ7  H18  H  HCH3  0   0.225    6.5906  -2.7773   0.0161
 BZ7  H19  H  HCH3  0   0.227    7.2556  -4.2839  -0.6163
 BZ7  H20  H  HCH3  0   0.240    6.0289  -3.4114  -1.5348
 BZ7  H21  H  HCH2  0   0.261   -1.7843   0.6482  -1.5312
 BZ7  H22  H  HCH2  0   0.250   -1.0540   1.5196  -0.1917
 BZ7  H23  H  HCH2  0   0.250   -2.2293  -1.3008  -0.0095
 BZ7  H24  H  HCH2  0   0.261   -1.5305  -0.4016   1.3294
 BZ7  H25  H  HNH1  0   0.408    0.0552  -0.7146  -1.7116
 BZ7  H26  H  HNH1  0   0.412   -3.4001   0.9107   1.4830
 BZ7  H27  H  HCH2  0   0.278    2.0921  -2.2579   1.0318
 BZ7  H28  H  HCH2  0   0.295    1.2096  -2.7016  -0.4202
 BZ7  H29  H  HCR6  0   0.262   -4.6282   2.6092   1.1629
 BZ7  H30  H  HCR6  0   0.266   -6.7008   3.7847   1.7421
 BZ7  H31  H  HCR6  0   0.262   -8.8860   2.8139   1.1871
 BZ7  H32  H  HCR6  0   0.259   -6.9272  -0.5835  -0.5348
 BZ7  H33  H  HCR6  0   0.256  -10.3536   1.1256   1.7542
 BZ7  H34  H  HCR6  0   0.259  -12.5303   0.1480   1.1944
 BZ7  H35  H  HCR6  0   0.259  -12.8260  -1.1242  -0.9106
 BZ7  H36  H  HCR6  0   0.259  -10.9105  -1.3858  -2.4593
 BZ7  H37  H  HCR6  0   0.256   -8.7377  -0.3866  -1.9194
 BZ7  H38  H  HNH1  0   0.403    3.7990  -3.4790   1.3456
 BZ7  H3   H  HCR6  0   0.253   10.5857   1.7995   0.3388

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
 BZ7  CAA  CAF  aromatic  1.389  0.020  1.389
 BZ7  CAA  CAB  aromatic  1.389  0.020  1.389
 BZ7  CAF  CAE  aromatic  1.389  0.020  1.389
 BZ7  CAB  CAC  aromatic  1.393  0.020  1.393
 BZ7  CAE  CAD  aromatic  1.388  0.020  1.388
 BZ7  CAC  CAD  aromatic  1.393  0.020  1.393
 BZ7  CAC  CAG  single    1.504  0.020  1.504
 BZ7  CAG  CAH  single    1.527  0.020  1.527
 BZ7  CAH  CAI  single    1.512  0.020  1.512
 BZ7  OAK  CAI  double    1.221  0.020  1.221
 BZ7  CAI  N    single    1.347  0.020  1.347
 BZ7  CAT  CAS  single    1.529  0.020  1.529
 BZ7  N    CA   single    1.437  0.020  1.437
 BZ7  OD1  CG   double    1.223  0.020  1.223
 BZ7  CA   CB   single    1.529  0.020  1.529
 BZ7  CA   C    single    1.531  0.020  1.531
 BZ7  CAS  ND2  single    1.469  0.020  1.469
 BZ7  CAS  CAV  single    1.529  0.020  1.529
 BZ7  CAS  CAU  single    1.527  0.020  1.527
 BZ7  CG   ND2  single    1.339  0.020  1.339
 BZ7  CG   CB   single    1.521  0.020  1.521
 BZ7  NAN  C    single    1.341  0.020  1.341
 BZ7  NAN  CAX  single    1.444  0.020  1.444
 BZ7  C    O    double    1.219  0.020  1.219
 BZ7  CAX  CAY  single    1.530  0.020  1.530
 BZ7  CAY  NAZ  single    1.444  0.020  1.444
 BZ7  NAZ  CBA  single    1.343  0.020  1.343
 BZ7  CBA  OBB  double    1.224  0.020  1.224
 BZ7  CBA  CBC  single    1.496  0.020  1.496
 BZ7  CBL  CBM  aromatic  1.389  0.020  1.389
 BZ7  CBL  CBK  aromatic  1.389  0.020  1.389
 BZ7  CBM  CBN  aromatic  1.387  0.020  1.387
 BZ7  CBH  CBC  aromatic  1.391  0.020  1.391
 BZ7  CBH  CBG  aromatic  1.393  0.020  1.393
 BZ7  CBK  CBJ  aromatic  1.387  0.020  1.387
 BZ7  CBN  CBI  aromatic  1.396  0.020  1.396
 BZ7  CBC  CBD  aromatic  1.392  0.020  1.392
 BZ7  CBJ  CBI  aromatic  1.396  0.020  1.396
 BZ7  CBI  CBG  single    1.477  0.020  1.477
 BZ7  CBG  CBF  aromatic  1.396  0.020  1.396
 BZ7  CBD  CBE  aromatic  1.387  0.020  1.387
 BZ7  CBF  CBE  aromatic  1.386  0.020  1.386
 BZ7  N    H1   single    0.860  0.020  1.020
 BZ7  CA   H2   single    0.970  0.020  1.090
 BZ7  CAA  H3   single    0.930  0.020  1.080
 BZ7  CAB  H4   single    0.930  0.020  1.080
 BZ7  CAD  H5   single    0.930  0.020  1.080
 BZ7  CAE  H6   single    0.930  0.020  1.080
 BZ7  CAF  H7   single    0.930  0.020  1.080
 BZ7  CAG  H8   single    0.970  0.020  1.090
 BZ7  CAG  H9   single    0.970  0.020  1.090
 BZ7  CAH  H10  single    0.970  0.020  1.090
 BZ7  CAH  H11  single    0.970  0.020  1.090
 BZ7  CAT  H12  single    0.970  0.020  1.090
 BZ7  CAT  H13  single    0.970  0.020  1.090
 BZ7  CAT  H14  single    0.970  0.020  1.090
 BZ7  CAU  H15  single    0.970  0.020  1.090
 BZ7  CAU  H16  single    0.970  0.020  1.090
 BZ7  CAU  H17  single    0.970  0.020  1.090
 BZ7  CAV  H18  single    0.970  0.020  1.090
 BZ7  CAV  H19  single    0.970  0.020  1.090
 BZ7  CAV  H20  single    0.970  0.020  1.090
 BZ7  CAX  H21  single    0.970  0.020  1.090
 BZ7  CAX  H22  single    0.970  0.020  1.090
 BZ7  CAY  H23  single    0.970  0.020  1.090
 BZ7  CAY  H24  single    0.970  0.020  1.090
 BZ7  NAN  H25  single    0.860  0.020  1.020
 BZ7  NAZ  H26  single    0.860  0.020  1.020
 BZ7  CB   H27  single    0.970  0.020  1.090
 BZ7  CB   H28  single    0.970  0.020  1.090
 BZ7  CBD  H29  single    0.930  0.020  1.080
 BZ7  CBE  H30  single    0.930  0.020  1.080
 BZ7  CBF  H31  single    0.930  0.020  1.080
 BZ7  CBH  H32  single    0.930  0.020  1.080
 BZ7  CBJ  H33  single    0.930  0.020  1.080
 BZ7  CBK  H34  single    0.930  0.020  1.080
 BZ7  CBL  H35  single    0.930  0.020  1.080
 BZ7  CBM  H36  single    0.930  0.020  1.080
 BZ7  CBN  H37  single    0.930  0.020  1.080
 BZ7  ND2  H38  single    0.860  0.020  1.020

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
 BZ7  H1   N    CAI  118.67  3.000
 BZ7  H1   N    CA   118.78  3.000
 BZ7  CAI  N    CA   121.53  3.000
 BZ7  H2   CA   CB   108.36  3.000
 BZ7  H2   CA   C    109.05  3.000
 BZ7  CB   CA   C    109.69  3.000
 BZ7  H2   CA   N    109.12  3.000
 BZ7  C    CA   N    111.06  3.000
 BZ7  CB   CA   N    109.51  3.000
 BZ7  H3   CAA  CAF  120.11  3.000
 BZ7  H3   CAA  CAB  119.78  3.000
 BZ7  CAF  CAA  CAB  120.11  3.000
 BZ7  H4   CAB  CAC  119.49  3.000
 BZ7  H4   CAB  CAA  119.61  3.000
 BZ7  CAC  CAB  CAA  120.90  3.000
 BZ7  CAG  CAC  CAD  120.74  3.000
 BZ7  CAG  CAC  CAB  120.77  3.000
 BZ7  CAD  CAC  CAB  118.46  3.000
 BZ7  H5   CAD  CAE  119.67  3.000
 BZ7  H5   CAD  CAC  119.44  3.000
 BZ7  CAE  CAD  CAC  120.89  3.000
 BZ7  H6   CAE  CAF  120.08  3.000
 BZ7  H6   CAE  CAD  119.80  3.000
 BZ7  CAF  CAE  CAD  120.12  3.000
 BZ7  H7   CAF  CAE  120.23  3.000
 BZ7  H7   CAF  CAA  120.25  3.000
 BZ7  CAE  CAF  CAA  119.52  3.000
 BZ7  H9   CAG  H8   106.91  3.000
 BZ7  H9   CAG  CAH  109.51  3.000
 BZ7  H8   CAG  CAH  109.65  3.000
 BZ7  H9   CAG  CAC  109.71  3.000
 BZ7  H8   CAG  CAC  109.99  3.000
 BZ7  CAH  CAG  CAC  110.98  3.000
 BZ7  H11  CAH  H10  105.93  3.000
 BZ7  H11  CAH  CAI  107.59  3.000
 BZ7  H10  CAH  CAI  110.12  3.000
 BZ7  H11  CAH  CAG  109.78  3.000
 BZ7  H10  CAH  CAG  110.16  3.000
 BZ7  CAI  CAH  CAG  112.99  3.000
 BZ7  OAK  CAI  CAH  123.09  3.000
 BZ7  OAK  CAI  N    121.83  3.000
 BZ7  CAH  CAI  N    115.08  3.000
 BZ7  ND2  CAS  CAV  110.37  3.000
 BZ7  CAV  CAS  CAU  109.33  3.000
 BZ7  ND2  CAS  CAU  106.02  3.000
 BZ7  CAU  CAS  CAT  109.18  3.000
 BZ7  CAV  CAS  CAT  110.81  3.000
 BZ7  ND2  CAS  CAT  111.00  3.000
 BZ7  H14  CAT  H13  107.88  3.000
 BZ7  H14  CAT  H12  108.43  3.000
 BZ7  H13  CAT  H12  107.93  3.000
 BZ7  H14  CAT  CAS  110.76  3.000
 BZ7  H13  CAT  CAS  109.67  3.000
 BZ7  H12  CAT  CAS  112.02  3.000
 BZ7  H17  CAU  H16  107.68  3.000
 BZ7  H17  CAU  H15  108.35  3.000
 BZ7  H16  CAU  H15  107.85  3.000
 BZ7  H17  CAU  CAS  111.34  3.000
 BZ7  H16  CAU  CAS  110.12  3.000
 BZ7  H15  CAU  CAS  111.35  3.000
 BZ7  H20  CAV  H19  108.03  3.000
 BZ7  H20  CAV  H18  108.34  3.000
 BZ7  H19  CAV  H18  107.87  3.000
 BZ7  H20  CAV  CAS  111.76  3.000
 BZ7  H19  CAV  CAS  109.95  3.000
 BZ7  H18  CAV  CAS  110.78  3.000
 BZ7  H22  CAX  H21  107.44  3.000
 BZ7  H22  CAX  NAN  109.52  3.000
 BZ7  H21  CAX  NAN  107.79  3.000
 BZ7  H22  CAX  CAY  109.98  3.000
 BZ7  H21  CAX  CAY  109.84  3.000
 BZ7  NAN  CAX  CAY  112.13  3.000
 BZ7  H24  CAY  H23  107.51  3.000
 BZ7  H24  CAY  NAZ  107.91  3.000
 BZ7  H23  CAY  NAZ  109.66  3.000
 BZ7  H24  CAY  CAX  109.89  3.000
 BZ7  H23  CAY  CAX  109.93  3.000
 BZ7  NAZ  CAY  CAX  111.82  3.000
 BZ7  NAN  C    O    123.91  3.000
 BZ7  O    C    CA   121.94  3.000
 BZ7  NAN  C    CA   114.13  3.000
 BZ7  H25  NAN  C    118.87  3.000
 BZ7  H25  NAN  CAX  117.51  3.000
 BZ7  C    NAN  CAX  123.48  3.000
 BZ7  H26  NAZ  CBA  119.62  3.000
 BZ7  H26  NAZ  CAY  117.48  3.000
 BZ7  CBA  NAZ  CAY  122.90  3.000
 BZ7  H28  CB   H27  107.01  3.000
 BZ7  H28  CB   CG   108.20  3.000
 BZ7  H27  CB   CG   112.36  3.000
 BZ7  H28  CB   CA   109.34  3.000
 BZ7  H27  CB   CA   110.10  3.000
 BZ7  CG   CB   CA   109.75  3.000
 BZ7  OBB  CBA  CBC  121.08  3.000
 BZ7  CBC  CBA  NAZ  116.13  3.000
 BZ7  OBB  CBA  NAZ  122.79  3.000
 BZ7  CBH  CBC  CBD  119.55  3.000
 BZ7  CBD  CBC  CBA  122.57  3.000
 BZ7  CBH  CBC  CBA  117.87  3.000
 BZ7  H29  CBD  CBE  119.13  3.000
 BZ7  H29  CBD  CBC  121.09  3.000
 BZ7  CBE  CBD  CBC  119.75  3.000
 BZ7  H30  CBE  CBF  119.83  3.000
 BZ7  H30  CBE  CBD  119.81  3.000
 BZ7  CBF  CBE  CBD  120.35  3.000
 BZ7  H31  CBF  CBG  119.90  3.000
 BZ7  H31  CBF  CBE  119.36  3.000
 BZ7  CBG  CBF  CBE  120.72  3.000
 BZ7  CBI  CBG  CBH  120.70  3.000
 BZ7  CBI  CBG  CBF  120.91  3.000
 BZ7  CBH  CBG  CBF  118.39  3.000
 BZ7  H32  CBH  CBG  119.77  3.000
 BZ7  H32  CBH  CBC  118.99  3.000
 BZ7  CBG  CBH  CBC  121.22  3.000
 BZ7  CBN  CBI  CBJ  118.43  3.000
 BZ7  CBJ  CBI  CBG  120.75  3.000
 BZ7  CBN  CBI  CBG  120.81  3.000
 BZ7  H33  CBJ  CBK  119.21  3.000
 BZ7  H33  CBJ  CBI  119.99  3.000
 BZ7  CBK  CBJ  CBI  120.79  3.000
 BZ7  H34  CBK  CBL  120.12  3.000
 BZ7  H34  CBK  CBJ  119.63  3.000
 BZ7  CBL  CBK  CBJ  120.25  3.000
 BZ7  H35  CBL  CBM  120.24  3.000
 BZ7  H35  CBL  CBK  120.26  3.000
 BZ7  CBM  CBL  CBK  119.49  3.000
 BZ7  H36  CBM  CBN  119.64  3.000
 BZ7  H36  CBM  CBL  120.12  3.000
 BZ7  CBN  CBM  CBL  120.24  3.000
 BZ7  H37  CBN  CBM  119.26  3.000
 BZ7  H37  CBN  CBI  119.94  3.000
 BZ7  CBM  CBN  CBI  120.79  3.000
 BZ7  OD1  CG   ND2  124.80  3.000
 BZ7  ND2  CG   CB   114.74  3.000
 BZ7  OD1  CG   CB   120.45  3.000
 BZ7  H38  ND2  CG   116.92  3.000
 BZ7  H38  ND2  CAS  116.21  3.000
 BZ7  CG   ND2  CAS  126.87  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
 BZ7  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 BZ7  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 BZ7  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 BZ7  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 BZ7  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 BZ7  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 BZ7  CONST_07  CBI  CBG  CBH  CBC   180.00   0.0  0
 BZ7  CONST_08  CBF  CBG  CBH  CBC     0.00   0.0  0
 BZ7  CONST_09  CBF  CBE  CBD  CBC     0.00   0.0  0
 BZ7  CONST_10  CBG  CBH  CBC  CBD     0.00   0.0  0
 BZ7  CONST_11  CBG  CBF  CBE  CBD     0.00   0.0  0
 BZ7  CONST_12  CBH  CBC  CBD  CBE     0.00   0.0  0
 BZ7  CONST_13  CBH  CBG  CBF  CBE     0.00   0.0  0
 BZ7  CONST_14  CBI  CBG  CBF  CBE   180.00   0.0  0
 BZ7  CONST_17  CBM  CBN  CBI  CBG   180.00   0.0  0
 BZ7  CONST_18  CBK  CBJ  CBI  CBG   180.00   0.0  0
 BZ7  CONST_21  CBL  CBM  CBN  CBI     0.00   0.0  0
 BZ7  CONST_22  CBL  CBK  CBJ  CBI     0.00   0.0  0
 BZ7  CONST_23  CBM  CBL  CBK  CBJ     0.00   0.0  0
 BZ7  CONST_24  CBM  CBN  CBI  CBJ     0.00   0.0  0
 BZ7  CONST_25  CBN  CBM  CBL  CBK     0.00   0.0  0
 BZ7  CONST_26  CBN  CBI  CBJ  CBK     0.00   0.0  0
 BZ7  CONST_27  CAG  CAC  CAB  CAA   180.00   0.0  0
 BZ7  CONST_28  CAG  CAC  CAD  CAE   180.00   0.0  0
 BZ7  CONST_29  CBG  CBH  CBC  CBA   180.00   0.0  0
 BZ7  CONST_30  CBE  CBD  CBC  CBA   180.00   0.0  0
 BZ7  CONST_31  H6   CAE  CAF  CAA   180.00   0.0  0
 BZ7  CONST_32  H7   CAF  CAA  CAB   180.00   0.0  0
 BZ7  CONST_33  H5   CAD  CAC  CAB   180.00   0.0  0
 BZ7  CONST_34  H3   CAA  CAB  CAC   180.00   0.0  0
 BZ7  CONST_35  H4   CAB  CAC  CAD   180.00   0.0  0
 BZ7  CONST_36  H30  CBE  CBD  CBC   180.00   0.0  0
 BZ7  CONST_37  H32  CBH  CBC  CBD   180.00   0.0  0
 BZ7  CONST_38  H31  CBF  CBE  CBD   180.00   0.0  0
 BZ7  CONST_39  H29  CBD  CBE  CBF   180.00   0.0  0
 BZ7  CONST_40  H37  CBN  CBI  CBG     0.00   0.0  0
 BZ7  CONST_41  H33  CBJ  CBI  CBG     0.00   0.0  0
 BZ7  CONST_42  H36  CBM  CBN  CBI   180.00   0.0  0
 BZ7  CONST_43  H34  CBK  CBJ  CBI   180.00   0.0  0
 BZ7  CONST_44  H35  CBL  CBK  CBJ   180.00   0.0  0
 BZ7  CONST_45  CBC  CBA  NAZ  CAY   180.00   0.0  0
 BZ7  CONST_46  H26  NAZ  CBA  CBC     0.00   0.0  0
 BZ7  CONST_47  CAH  CAI  N    CA    180.00   0.0  0
 BZ7  CONST_48  OAK  CAI  N    CA      0.00   0.0  0
 BZ7  CONST_49  CAX  NAN  C    CA    180.00   0.0  0
 BZ7  CONST_50  OD1  CG   ND2  CAS     0.00   0.0  0
 BZ7  CONST_51  CB   CG   ND2  CAS   180.00   0.0  0
 BZ7  CONST_52  O    C    NAN  CAX     0.00   0.0  0
 BZ7  CONST_53  OBB  CBA  NAZ  CAY     0.00   0.0  0
 BZ7  CONST_54  H25  NAN  C    CA      0.00   0.0  0
 BZ7  CONST_55  H1   N    CAI  CAH     0.00   0.0  0
 BZ7  CONST_56  H38  ND2  CG   CB      0.00   0.0  0
 BZ7  Var_01    CAH  CAG  CAC  CAB    91.12  30.0  2
 BZ7  Var_02    CBH  CBC  CBA  NAZ  -151.94  30.0  2
 BZ7  Var_03    CAI  CAH  CAG  CAC  -179.29  30.0  3
 BZ7  Var_04    CAG  CAH  CAI  N     151.10  30.0  2
 BZ7  Var_05    OD1  CG   CB   CA    -59.25  30.0  2
 BZ7  Var_06    CG   ND2  CAS  CAT   -61.08  30.0  3
 BZ7  Var_07    CBA  NAZ  CAY  CAX    85.45  30.0  3
 BZ7  Var_08    C    NAN  CAX  CAY   -83.31  30.0  1
 BZ7  Var_09    NAZ  CAY  CAX  NAN  -178.61  30.0  3
 BZ7  Var_10    H18  CAV  CAS  CAT  -179.07  30.0  3
 BZ7  Var_11    H15  CAU  CAS  CAT   -58.78  30.0  3
 BZ7  Var_12    H12  CAT  CAS  CAU  -176.96  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
 BZ7  chir_01  CA  N  CB  C  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
 BZ7  plan-1  CAA  0.020
 BZ7  plan-1  CAB  0.020
 BZ7  plan-1  CAC  0.020
 BZ7  plan-1  CAD  0.020
 BZ7  plan-1  CAE  0.020
 BZ7  plan-1  CAF  0.020
 BZ7  plan-1  CAG  0.020
 BZ7  plan-1  H4   0.020
 BZ7  plan-1  H5   0.020
 BZ7  plan-1  H6   0.020
 BZ7  plan-1  H7   0.020
 BZ7  plan-1  H3   0.020
 BZ7  plan-2  CBA  0.020
 BZ7  plan-2  CBC  0.020
 BZ7  plan-2  CBD  0.020
 BZ7  plan-2  CBE  0.020
 BZ7  plan-2  CBF  0.020
 BZ7  plan-2  CBG  0.020
 BZ7  plan-2  CBH  0.020
 BZ7  plan-2  CBI  0.020
 BZ7  plan-2  H29  0.020
 BZ7  plan-2  H30  0.020
 BZ7  plan-2  H31  0.020
 BZ7  plan-2  H32  0.020
 BZ7  plan-3  CBG  0.020
 BZ7  plan-3  CBI  0.020
 BZ7  plan-3  CBJ  0.020
 BZ7  plan-3  CBK  0.020
 BZ7  plan-3  CBL  0.020
 BZ7  plan-3  CBM  0.020
 BZ7  plan-3  CBN  0.020
 BZ7  plan-3  H33  0.020
 BZ7  plan-3  H34  0.020
 BZ7  plan-3  H35  0.020
 BZ7  plan-3  H36  0.020
 BZ7  plan-3  H37  0.020
 BZ7  plan-4  N    0.020
 BZ7  plan-4  CA   0.020
 BZ7  plan-4  CAH  0.020
 BZ7  plan-4  CAI  0.020
 BZ7  plan-4  OAK  0.020
 BZ7  plan-4  H1   0.020
 BZ7  plan-5  CA   0.020
 BZ7  plan-5  CAX  0.020
 BZ7  plan-5  C    0.020
 BZ7  plan-5  O    0.020
 BZ7  plan-5  NAN  0.020
 BZ7  plan-5  H25  0.020
 BZ7  plan-6  CAY  0.020
 BZ7  plan-6  NAZ  0.020
 BZ7  plan-6  CBA  0.020
 BZ7  plan-6  CBC  0.020
 BZ7  plan-6  OBB  0.020
 BZ7  plan-6  H26  0.020
 BZ7  plan-7  CAS  0.020
 BZ7  plan-7  CB   0.020
 BZ7  plan-7  CG   0.020
 BZ7  plan-7  ND2  0.020
 BZ7  plan-7  OD1  0.020
 BZ7  plan-7  H38  0.020

