# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 03:25:53 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
#
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
 KZZ  KZZ  1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide  ligand  72  39  .  2021-08-12  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KZZ
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
 KZZ  CAA  C  CH3   0  -0.435   -9.4465   0.9161   1.3167
 KZZ  OAZ  O  O2    0  -0.462   -8.6004   0.1489   0.4840
 KZZ  CBD  C  CR6   0   0.342   -7.3137   0.0022   0.8395
 KZZ  CAK  C  CR16  0  -0.403   -6.7548   0.5290   1.9748
 KZZ  CAJ  C  CR16  0  -0.317   -5.3890   0.3134   2.2484
 KZZ  CBK  C  CR66  0  -0.018   -6.5128  -0.7670  -0.0601
 KZZ  CAP  C  CR16  0  -0.285   -7.0647  -1.3362  -1.2312
 KZZ  CAG  C  CR16  0  -0.259   -6.2892  -2.0793  -2.0805
 KZZ  CAF  C  CR16  0  -0.247   -4.9274  -2.2826  -1.7950
 KZZ  CAO  C  CR16  0  -0.326   -4.3673  -1.7362  -0.6714
 KZZ  CBJ  C  CR66  0   0.097   -5.1372  -0.9657   0.2330
 KZZ  CBC  C  CR6   0   0.078   -4.5746  -0.4078   1.4203
 KZZ  CAV  C  CH2   0  -0.381   -3.1274  -0.6171   1.7733
 KZZ  NBL  N  NT    0  -0.422   -2.2152  -0.0222   0.8136
 KZZ  CAS  C  CH2   0  -0.288   -2.2908   1.4273   0.7782
 KZZ  CAR  C  CH2   0  -0.511   -1.6406   1.9757  -0.4917
 KZZ  CAW  C  CH2   0  -0.328   -0.8574  -0.4986   1.0221
 KZZ  CBF  C  CR5   0  -0.178    0.0481   0.1699   0.0454
 KZZ  CBG  C  CR5   0   0.440   -0.3347   1.2898  -0.6492
 KZZ  NBM  N  NR5   0  -0.343    0.6899   1.6168  -1.4664
 KZZ  CAT  C  CH2   0  -0.317    0.7911   2.7755  -2.3265
 KZZ  CAQ  C  CH2   0  -0.287    1.5002   3.9350  -1.6360
 KZZ  NAC  N  NH2   0  -0.799    1.5609   5.0664  -2.5431
 KZZ  NAX  N  N     0  -0.312    1.7162   0.7939  -1.3319
 KZZ  CBE  C  CR5   0   0.113    1.3475  -0.0947  -0.4187
 KZZ  CBA  C  C     0   0.523    2.2416  -1.1903   0.0032
 KZZ  OAB  O  O     0  -0.496    1.9282  -1.9313   0.9287
 KZZ  NAY  N  NH1   0  -0.638    3.3890  -1.2905  -0.6864
 KZZ  CAU  C  CH2   0  -0.383    4.4172  -2.2737  -0.4255
 KZZ  CBB  C  CR6   0   0.077    5.7863  -1.6473  -0.4458
 KZZ  CBI  C  CR66  0   0.098    6.2143  -0.7739   0.5966
 KZZ  CAN  C  CR16  0  -0.330    5.4129  -0.4722   1.7249
 KZZ  CAE  C  CR16  0  -0.249    5.8654   0.3692   2.7058
 KZZ  CAD  C  CR16  0  -0.260    7.1417   0.9589   2.6138
 KZZ  CAL  C  CR16  0  -0.310    7.9418   0.6853   1.5390
 KZZ  CBH  C  CR66  0   0.112    7.5038  -0.1823   0.5112
 KZZ  CAM  C  CR16  0  -0.326    8.3352  -0.4746  -0.5965
 KZZ  CAH  C  CR16  0  -0.246    7.9075  -1.3207  -1.5786
 KZZ  CAI  C  CR16  0  -0.322    6.6265  -1.9038  -1.4980
 KZZ  H1   H  HCH3  0   0.230   -9.0952   1.9467   1.4109
 KZZ  H2   H  HCH3  0   0.261  -10.4252   0.9196   0.8440
 KZZ  H3   H  HCH3  0   0.230   -9.5374   0.4811   2.3154
 KZZ  H4   H  HCR6  0   0.279   -7.3352   1.1154   2.6738
 KZZ  H5   H  HCR6  0   0.253   -4.9783   0.7432   3.1543
 KZZ  H6   H  HCR6  0   0.254   -8.1107  -1.1878  -1.4604
 KZZ  H7   H  HCR6  0   0.256   -6.7243  -2.5104  -2.9726
 KZZ  H8   H  HCR6  0   0.256   -4.3184  -2.8697  -2.4702
 KZZ  H9   H  HCR6  0   0.255   -3.3140  -1.8793  -0.4787
 KZZ  H10  H  HCH2  0   0.229   -2.9535  -0.2424   2.7958
 KZZ  H11  H  HCH2  0   0.246   -2.9120  -1.6904   1.8082
 KZZ  H13  H  HCH2  0   0.256   -3.3372   1.7302   0.7979
 KZZ  H14  H  HCH2  0   0.206   -1.8096   1.8813   1.6608
 KZZ  H15  H  HCH2  0   0.261   -2.2851   1.7892  -1.3549
 KZZ  H16  H  HCH2  0   0.258   -1.5231   3.0584  -0.4049
 KZZ  H17  H  HCH2  0   0.211   -0.5070  -0.3093   2.0518
 KZZ  H18  H  HCH2  0   0.247   -0.8371  -1.5820   0.8848
 KZZ  H19  H  HCH2  0   0.270    1.3262   2.4765  -3.2280
 KZZ  H20  H  HCH2  0   0.264   -0.2138   3.0734  -2.6241
 KZZ  H21  H  HCH2  0   0.231    0.9262   4.2254  -0.7528
 KZZ  H22  H  HCH2  0   0.212    2.4783   3.5887  -1.2774
 KZZ  H23  H  HNH2  0   0.356    1.8959   5.8802  -2.0450
 KZZ  H24  H  HNH2  0   0.346    2.2456   4.8863  -3.2667
 KZZ  H26  H  HNH1  0   0.403    3.5333  -0.6501  -1.4524
 KZZ  H27  H  HCH2  0   0.265    4.2094  -2.7418   0.5364
 KZZ  H28  H  HCH2  0   0.271    4.3761  -3.0684  -1.1748
 KZZ  H29  H  HCR6  0   0.248    4.4311  -0.9127   1.8330
 KZZ  H30  H  HCR6  0   0.260    5.2363   0.5839   3.5598
 KZZ  H31  H  HCR6  0   0.259    7.4860   1.6220   3.3966
 KZZ  H32  H  HCR6  0   0.256    8.9273   1.1288   1.4609
 KZZ  H33  H  HCR6  0   0.257    9.3167  -0.0192  -0.6504
 KZZ  H34  H  HCR6  0   0.259    8.5456  -1.5472  -2.4226
 KZZ  H35  H  HCR6  0   0.257    6.3003  -2.5687  -2.2893

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
 KZZ  CAD  CAL  aromatic  1.368  0.020  1.368
 KZZ  CAD  CAE  aromatic  1.409  0.020  1.409
 KZZ  CAL  CBH  aromatic  1.415  0.020  1.415
 KZZ  CAE  CAN  aromatic  1.369  0.020  1.369
 KZZ  CBH  CAM  aromatic  1.416  0.020  1.416
 KZZ  CBH  CBI  aromatic  1.421  0.020  1.421
 KZZ  CAM  CAH  aromatic  1.365  0.020  1.365
 KZZ  CAA  OAZ  single    1.413  0.020  1.413
 KZZ  CAN  CBI  aromatic  1.416  0.020  1.416
 KZZ  CBI  CBB  aromatic  1.426  0.020  1.426
 KZZ  CAH  CAI  aromatic  1.410  0.020  1.410
 KZZ  OAZ  CBD  single    1.343  0.020  1.343
 KZZ  CAK  CBD  aromatic  1.371  0.020  1.371
 KZZ  CAK  CAJ  aromatic  1.410  0.020  1.410
 KZZ  CBB  CAI  aromatic  1.371  0.020  1.371
 KZZ  CBB  CAU  single    1.506  0.020  1.506
 KZZ  CBD  CBK  aromatic  1.429  0.020  1.429
 KZZ  CAJ  CBC  aromatic  1.367  0.020  1.367
 KZZ  CAU  NAY  single    1.446  0.020  1.446
 KZZ  OAB  CBA  double    1.226  0.020  1.226
 KZZ  CBK  CAP  aromatic  1.414  0.020  1.414
 KZZ  CBK  CBJ  aromatic  1.420  0.020  1.420
 KZZ  NAY  CBA  single    1.342  0.020  1.342
 KZZ  CBA  CBE  single    1.476  0.020  1.476
 KZZ  CBC  CBJ  aromatic  1.427  0.020  1.427
 KZZ  CBC  CAV  single    1.504  0.020  1.504
 KZZ  CAP  CAG  aromatic  1.369  0.020  1.369
 KZZ  CBJ  CAO  aromatic  1.416  0.020  1.416
 KZZ  CAW  CBF  single    1.490  0.020  1.490
 KZZ  CAW  NBL  single    1.454  0.020  1.454
 KZZ  CAV  NBL  single    1.452  0.020  1.452
 KZZ  CBE  CBF  aromatic  1.405  0.020  1.405
 KZZ  CBE  NAX  aromatic  1.326  0.020  1.326
 KZZ  CBF  CBG  aromatic  1.372  0.020  1.372
 KZZ  CAG  CAF  aromatic  1.406  0.020  1.406
 KZZ  NBL  CAS  single    1.452  0.020  1.452
 KZZ  CAO  CAF  aromatic  1.369  0.020  1.369
 KZZ  NAX  NBM  aromatic  1.322  0.020  1.322
 KZZ  CAS  CAR  single    1.528  0.020  1.528
 KZZ  CBG  NBM  aromatic  1.351  0.020  1.351
 KZZ  CBG  CAR  single    1.483  0.020  1.483
 KZZ  NBM  CAT  single    1.447  0.020  1.447
 KZZ  CAT  CAQ  single    1.524  0.020  1.524
 KZZ  NAC  CAQ  single    1.451  0.020  1.451
 KZZ  CAA  H1   single    0.970  0.020  1.090
 KZZ  CAA  H2   single    0.970  0.020  1.090
 KZZ  CAA  H3   single    0.970  0.020  1.090
 KZZ  CAK  H4   single    0.930  0.020  1.080
 KZZ  CAJ  H5   single    0.930  0.020  1.080
 KZZ  CAP  H6   single    0.930  0.020  1.080
 KZZ  CAG  H7   single    0.930  0.020  1.080
 KZZ  CAF  H8   single    0.930  0.020  1.080
 KZZ  CAO  H9   single    0.930  0.020  1.080
 KZZ  CAV  H10  single    0.970  0.020  1.090
 KZZ  CAV  H11  single    0.970  0.020  1.090
 KZZ  CAS  H13  single    0.970  0.020  1.090
 KZZ  CAS  H14  single    0.970  0.020  1.090
 KZZ  CAR  H15  single    0.970  0.020  1.090
 KZZ  CAR  H16  single    0.970  0.020  1.090
 KZZ  CAW  H17  single    0.970  0.020  1.090
 KZZ  CAW  H18  single    0.970  0.020  1.090
 KZZ  CAT  H19  single    0.970  0.020  1.090
 KZZ  CAT  H20  single    0.970  0.020  1.090
 KZZ  CAQ  H21  single    0.970  0.020  1.090
 KZZ  CAQ  H22  single    0.970  0.020  1.090
 KZZ  NAC  H23  single    0.890  0.020  1.040
 KZZ  NAC  H24  single    0.890  0.020  1.040
 KZZ  NAY  H26  single    0.860  0.020  1.020
 KZZ  CAU  H27  single    0.970  0.020  1.090
 KZZ  CAU  H28  single    0.970  0.020  1.090
 KZZ  CAN  H29  single    0.930  0.020  1.080
 KZZ  CAE  H30  single    0.930  0.020  1.080
 KZZ  CAD  H31  single    0.930  0.020  1.080
 KZZ  CAL  H32  single    0.930  0.020  1.080
 KZZ  CAM  H33  single    0.930  0.020  1.080
 KZZ  CAH  H34  single    0.930  0.020  1.080
 KZZ  CAI  H35  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
 KZZ  H3   CAA  H2   108.89  3.000
 KZZ  H3   CAA  H1   108.86  3.000
 KZZ  H2   CAA  H1   108.89  3.000
 KZZ  H3   CAA  OAZ  111.84  3.000
 KZZ  H2   CAA  OAZ  106.54  3.000
 KZZ  H1   CAA  OAZ  111.73  3.000
 KZZ  CBD  OAZ  CAA  118.48  3.000
 KZZ  CBK  CBD  CAK  119.98  3.000
 KZZ  CBK  CBD  OAZ  115.41  3.000
 KZZ  CAK  CBD  OAZ  124.61  3.000
 KZZ  H4   CAK  CAJ  118.52  3.000
 KZZ  H4   CAK  CBD  121.67  3.000
 KZZ  CAJ  CAK  CBD  119.81  3.000
 KZZ  H5   CAJ  CBC  119.33  3.000
 KZZ  H5   CAJ  CAK  117.96  3.000
 KZZ  CBC  CAJ  CAK  122.71  3.000
 KZZ  CBJ  CBK  CAP  119.50  3.000
 KZZ  CBJ  CBK  CBD  119.22  3.000
 KZZ  CAP  CBK  CBD  121.28  3.000
 KZZ  H6   CAP  CAG  119.40  3.000
 KZZ  H6   CAP  CBK  119.86  3.000
 KZZ  CAG  CAP  CBK  120.74  3.000
 KZZ  H7   CAG  CAF  119.95  3.000
 KZZ  H7   CAG  CAP  119.99  3.000
 KZZ  CAF  CAG  CAP  120.06  3.000
 KZZ  H8   CAF  CAO  119.88  3.000
 KZZ  H8   CAF  CAG  119.78  3.000
 KZZ  CAO  CAF  CAG  120.34  3.000
 KZZ  H9   CAO  CBJ  119.23  3.000
 KZZ  H9   CAO  CAF  119.50  3.000
 KZZ  CBJ  CAO  CAF  121.26  3.000
 KZZ  CBC  CBJ  CAO  121.98  3.000
 KZZ  CAO  CBJ  CBK  118.10  3.000
 KZZ  CBC  CBJ  CBK  119.91  3.000
 KZZ  CAV  CBC  CBJ  121.34  3.000
 KZZ  CAV  CBC  CAJ  120.29  3.000
 KZZ  CBJ  CBC  CAJ  118.37  3.000
 KZZ  H11  CAV  H10  105.81  3.000
 KZZ  H11  CAV  NBL  107.40  3.000
 KZZ  H10  CAV  NBL  112.00  3.000
 KZZ  H11  CAV  CBC  109.45  3.000
 KZZ  H10  CAV  CBC  108.79  3.000
 KZZ  NBL  CAV  CBC  113.10  3.000
 KZZ  CAW  NBL  CAS  112.29  3.000
 KZZ  CAS  NBL  CAV  113.11  3.000
 KZZ  CAW  NBL  CAV  110.96  3.000
 KZZ  H14  CAS  H13  106.86  3.000
 KZZ  H14  CAS  CAR  109.36  3.000
 KZZ  H13  CAS  CAR  108.90  3.000
 KZZ  H14  CAS  NBL  111.63  3.000
 KZZ  H13  CAS  NBL  109.10  3.000
 KZZ  CAR  CAS  NBL  110.87  3.000
 KZZ  H16  CAR  H15  107.17  3.000
 KZZ  H16  CAR  CBG  111.84  3.000
 KZZ  H15  CAR  CBG  110.87  3.000
 KZZ  H16  CAR  CAS  109.59  3.000
 KZZ  H15  CAR  CAS  110.12  3.000
 KZZ  CBG  CAR  CAS  107.27  3.000
 KZZ  H18  CAW  H17  106.34  3.000
 KZZ  H18  CAW  CBF  110.57  3.000
 KZZ  H17  CAW  CBF  109.97  3.000
 KZZ  H18  CAW  NBL  108.92  3.000
 KZZ  H17  CAW  NBL  111.96  3.000
 KZZ  CBF  CAW  NBL  109.05  3.000
 KZZ  CBE  CBF  CBG  104.15  3.000
 KZZ  CBG  CBF  CAW  121.89  3.000
 KZZ  CBE  CBF  CAW  133.95  3.000
 KZZ  NBM  CBG  CBF  106.98  3.000
 KZZ  NBM  CBG  CAR  128.33  3.000
 KZZ  CBF  CBG  CAR  124.69  3.000
 KZZ  NAX  NBM  CAT  120.31  3.000
 KZZ  CAT  NBM  CBG  127.35  3.000
 KZZ  NAX  NBM  CBG  112.12  3.000
 KZZ  H20  CAT  H19  107.56  3.000
 KZZ  H20  CAT  CAQ  110.17  3.000
 KZZ  H19  CAT  CAQ  110.79  3.000
 KZZ  H20  CAT  NBM  108.47  3.000
 KZZ  H19  CAT  NBM  107.84  3.000
 KZZ  CAQ  CAT  NBM  111.87  3.000
 KZZ  H22  CAQ  H21  106.73  3.000
 KZZ  H22  CAQ  NAC  114.38  3.000
 KZZ  H21  CAQ  NAC  108.66  3.000
 KZZ  H22  CAQ  CAT  108.81  3.000
 KZZ  H21  CAQ  CAT  108.90  3.000
 KZZ  NAC  CAQ  CAT  109.23  3.000
 KZZ  H24  NAC  H23  105.74  3.000
 KZZ  H24  NAC  CAQ  109.66  3.000
 KZZ  H23  NAC  CAQ  109.47  3.000
 KZZ  CBE  NAX  NBM  105.73  3.000
 KZZ  CBA  CBE  NAX  121.72  3.000
 KZZ  NAX  CBE  CBF  111.00  3.000
 KZZ  CBA  CBE  CBF  127.28  3.000
 KZZ  NAY  CBA  OAB  124.12  3.000
 KZZ  NAY  CBA  CBE  115.24  3.000
 KZZ  OAB  CBA  CBE  120.64  3.000
 KZZ  H26  NAY  CAU  117.82  3.000
 KZZ  H26  NAY  CBA  117.71  3.000
 KZZ  CAU  NAY  CBA  124.45  3.000
 KZZ  H28  CAU  H27  106.60  3.000
 KZZ  H28  CAU  CBB  109.11  3.000
 KZZ  H27  CAU  CBB  111.35  3.000
 KZZ  H28  CAU  NAY  110.11  3.000
 KZZ  H27  CAU  NAY  108.40  3.000
 KZZ  CBB  CAU  NAY  111.17  3.000
 KZZ  CAI  CBB  CBI  119.46  3.000
 KZZ  CAI  CBB  CAU  119.33  3.000
 KZZ  CBI  CBB  CAU  121.20  3.000
 KZZ  CBH  CBI  CAN  118.20  3.000
 KZZ  CAN  CBI  CBB  122.88  3.000
 KZZ  CBH  CBI  CBB  118.91  3.000
 KZZ  H29  CAN  CAE  118.60  3.000
 KZZ  H29  CAN  CBI  120.44  3.000
 KZZ  CAE  CAN  CBI  120.96  3.000
 KZZ  H30  CAE  CAD  119.68  3.000
 KZZ  H30  CAE  CAN  119.67  3.000
 KZZ  CAD  CAE  CAN  120.65  3.000
 KZZ  H31  CAD  CAL  120.33  3.000
 KZZ  H31  CAD  CAE  119.83  3.000
 KZZ  CAL  CAD  CAE  119.84  3.000
 KZZ  H32  CAL  CBH  118.70  3.000
 KZZ  H32  CAL  CAD  120.46  3.000
 KZZ  CBH  CAL  CAD  120.84  3.000
 KZZ  CAM  CBH  CAL  120.89  3.000
 KZZ  CAM  CBH  CBI  119.60  3.000
 KZZ  CAL  CBH  CBI  119.51  3.000
 KZZ  H33  CAM  CAH  120.57  3.000
 KZZ  H33  CAM  CBH  118.97  3.000
 KZZ  CAH  CAM  CBH  120.46  3.000
 KZZ  H34  CAH  CAI  119.59  3.000
 KZZ  H34  CAH  CAM  120.41  3.000
 KZZ  CAI  CAH  CAM  120.00  3.000
 KZZ  H35  CAI  CAH  119.05  3.000
 KZZ  H35  CAI  CBB  119.39  3.000
 KZZ  CAH  CAI  CBB  121.56  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
 KZZ  CONST_01  CBC  CAJ  CAK  CBD     0.00   0.0  0
 KZZ  CONST_02  CAG  CAP  CBK  CBD   180.00   0.0  0
 KZZ  CONST_03  CBC  CBJ  CBK  CBD     0.00   0.0  0
 KZZ  CONST_04  CAO  CBJ  CBK  CBD   180.00   0.0  0
 KZZ  CONST_05  CAP  CBK  CBD  CAK   180.00   0.0  0
 KZZ  CONST_06  CBJ  CBK  CBD  CAK     0.00   0.0  0
 KZZ  CONST_07  CBJ  CBC  CAJ  CAK     0.00   0.0  0
 KZZ  CONST_08  CBK  CBD  CAK  CAJ     0.00   0.0  0
 KZZ  CONST_09  CBK  CBJ  CBC  CAJ     0.00   0.0  0
 KZZ  CONST_10  CAO  CBJ  CBC  CAJ   180.00   0.0  0
 KZZ  CONST_11  CAF  CAG  CAP  CBK     0.00   0.0  0
 KZZ  CONST_12  CAF  CAO  CBJ  CBK     0.00   0.0  0
 KZZ  CONST_13  CBC  CBJ  CBK  CAP   180.00   0.0  0
 KZZ  CONST_14  CAO  CBJ  CBK  CAP     0.00   0.0  0
 KZZ  CONST_15  CAO  CAF  CAG  CAP     0.00   0.0  0
 KZZ  CONST_16  CBJ  CBK  CAP  CAG     0.00   0.0  0
 KZZ  CONST_17  CBJ  CAO  CAF  CAG     0.00   0.0  0
 KZZ  CONST_18  CBC  CBJ  CAO  CAF   180.00   0.0  0
 KZZ  CONST_19  NBM  NAX  CBE  CBF     0.00   0.0  0
 KZZ  CONST_20  NAX  NBM  CBG  CBF     0.00   0.0  0
 KZZ  CONST_21  NAX  CBE  CBF  CBG     0.00   0.0  0
 KZZ  CONST_22  CBE  NAX  NBM  CBG     0.00   0.0  0
 KZZ  CONST_23  CBE  CBF  CBG  NBM     0.00   0.0  0
 KZZ  CONST_24  CAL  CBH  CBI  CBB   180.00   0.0  0
 KZZ  CONST_25  CAM  CBH  CBI  CBB     0.00   0.0  0
 KZZ  CONST_26  CAE  CAN  CBI  CBB   180.00   0.0  0
 KZZ  CONST_27  CAM  CAH  CAI  CBB     0.00   0.0  0
 KZZ  CONST_28  CAD  CAL  CBH  CBI     0.00   0.0  0
 KZZ  CONST_29  CAH  CAM  CBH  CBI     0.00   0.0  0
 KZZ  CONST_30  CAD  CAE  CAN  CBI     0.00   0.0  0
 KZZ  CONST_31  CAH  CAI  CBB  CBI     0.00   0.0  0
 KZZ  CONST_32  CAL  CAD  CAE  CAN     0.00   0.0  0
 KZZ  CONST_33  CAL  CBH  CBI  CAN     0.00   0.0  0
 KZZ  CONST_34  CAM  CBH  CBI  CAN   180.00   0.0  0
 KZZ  CONST_35  CAI  CBB  CBI  CAN   180.00   0.0  0
 KZZ  CONST_36  CBH  CAL  CAD  CAE     0.00   0.0  0
 KZZ  CONST_37  CBH  CBI  CAN  CAE     0.00   0.0  0
 KZZ  CONST_38  CAM  CBH  CAL  CAD   180.00   0.0  0
 KZZ  CONST_39  CAH  CAM  CBH  CAL   180.00   0.0  0
 KZZ  CONST_40  CAI  CAH  CAM  CBH     0.00   0.0  0
 KZZ  CONST_41  CAI  CBB  CBI  CBH     0.00   0.0  0
 KZZ  CONST_42  CAJ  CAK  CBD  OAZ   180.00   0.0  0
 KZZ  CONST_43  CAP  CBK  CBD  OAZ     0.00   0.0  0
 KZZ  CONST_44  CBJ  CBK  CBD  OAZ   180.00   0.0  0
 KZZ  CONST_45  CAV  CBC  CAJ  CAK   180.00   0.0  0
 KZZ  CONST_46  CAV  CBC  CBJ  CBK   180.00   0.0  0
 KZZ  CONST_47  CAV  CBC  CBJ  CAO     0.00   0.0  0
 KZZ  CONST_48  CAT  NBM  CBG  CAR     0.00   0.0  0
 KZZ  CONST_49  CBA  CBE  CBF  CAW     0.00   0.0  0
 KZZ  CONST_50  CAT  NBM  CBG  CBF   180.00   0.0  0
 KZZ  CONST_51  CBA  CBE  CBF  CBG   180.00   0.0  0
 KZZ  CONST_52  CBA  CBE  NAX  NBM   180.00   0.0  0
 KZZ  CONST_53  CBE  NAX  NBM  CAT   180.00   0.0  0
 KZZ  CONST_54  CBH  CBI  CBB  CAU   180.00   0.0  0
 KZZ  CONST_55  CAN  CBI  CBB  CAU     0.00   0.0  0
 KZZ  CONST_56  CAH  CAI  CBB  CAU   180.00   0.0  0
 KZZ  CONST_57  H5   CAJ  CAK  CBD   180.00   0.0  0
 KZZ  CONST_58  H6   CAP  CBK  CBD     0.00   0.0  0
 KZZ  CONST_59  H4   CAK  CBD  CBK   180.00   0.0  0
 KZZ  CONST_60  H7   CAG  CAP  CBK   180.00   0.0  0
 KZZ  CONST_61  H9   CAO  CBJ  CBK   180.00   0.0  0
 KZZ  CONST_62  H8   CAF  CAG  CAP   180.00   0.0  0
 KZZ  CONST_63  H29  CAN  CBI  CBB     0.00   0.0  0
 KZZ  CONST_64  H34  CAH  CAI  CBB   180.00   0.0  0
 KZZ  CONST_65  H32  CAL  CBH  CBI   180.00   0.0  0
 KZZ  CONST_66  H33  CAM  CBH  CBI   180.00   0.0  0
 KZZ  CONST_67  H30  CAE  CAN  CBI   180.00   0.0  0
 KZZ  CONST_68  H35  CAI  CBB  CBI   180.00   0.0  0
 KZZ  CONST_69  H31  CAD  CAE  CAN   180.00   0.0  0
 KZZ  CONST_70  CAU  NAY  CBA  CBE   180.00   0.0  0
 KZZ  CONST_71  H26  NAY  CBA  CBE     0.00   0.0  0
 KZZ  CONST_72  CAU  NAY  CBA  OAB     0.00   0.0  0
 KZZ  Var_01    CBE  CBF  CAW  NBL  -163.20  30.0  1
 KZZ  Var_02    CBG  CAR  CAS  NBL   -46.81  30.0  1
 KZZ  Var_03    CBF  CAW  NBL  CAS   -50.53  30.0  1
 KZZ  Var_04    CBF  CBG  CAR  CAS    13.46  30.0  1
 KZZ  Var_05    CAW  NBL  CAS  CAR    70.00  30.0  1
 KZZ  Var_06    NBL  CAV  CBC  CAJ  -117.01  30.0  2
 KZZ  Var_07    CAK  CBD  OAZ  CAA     1.10  30.0  2
 KZZ  Var_08    OAB  CBA  CBE  CBF    -6.28  30.0  2
 KZZ  Var_09    CAQ  CAT  NBM  CBG    92.87  30.0  2
 KZZ  Var_10    CBI  CBB  CAU  NAY    71.11  30.0  3
 KZZ  Var_11    NAC  CAQ  CAT  NBM  -179.57  30.0  3
 KZZ  Var_12    CBB  CAU  NAY  CBA  -135.52  30.0  2
 KZZ  Var_13    H1   CAA  OAZ  CBD    60.32  30.0  3
 KZZ  Var_14    H23  NAC  CAQ  CAT   171.10  30.0  3

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
 KZZ  plan-1  OAZ  0.020
 KZZ  plan-1  CBD  0.020
 KZZ  plan-1  CAK  0.020
 KZZ  plan-1  CAJ  0.020
 KZZ  plan-1  CBK  0.020
 KZZ  plan-1  CAP  0.020
 KZZ  plan-1  CAG  0.020
 KZZ  plan-1  CAF  0.020
 KZZ  plan-1  CAO  0.020
 KZZ  plan-1  CBJ  0.020
 KZZ  plan-1  CBC  0.020
 KZZ  plan-1  CAV  0.020
 KZZ  plan-1  H4   0.020
 KZZ  plan-1  H5   0.020
 KZZ  plan-1  H6   0.020
 KZZ  plan-1  H7   0.020
 KZZ  plan-1  H8   0.020
 KZZ  plan-1  H9   0.020
 KZZ  plan-2  CAR  0.020
 KZZ  plan-2  CAW  0.020
 KZZ  plan-2  CBF  0.020
 KZZ  plan-2  CBG  0.020
 KZZ  plan-2  NBM  0.020
 KZZ  plan-2  CAT  0.020
 KZZ  plan-2  NAX  0.020
 KZZ  plan-2  CBE  0.020
 KZZ  plan-2  CBA  0.020
 KZZ  plan-3  CAU  0.020
 KZZ  plan-3  CBB  0.020
 KZZ  plan-3  CBI  0.020
 KZZ  plan-3  CAN  0.020
 KZZ  plan-3  CAE  0.020
 KZZ  plan-3  CAD  0.020
 KZZ  plan-3  CAL  0.020
 KZZ  plan-3  CBH  0.020
 KZZ  plan-3  CAM  0.020
 KZZ  plan-3  CAH  0.020
 KZZ  plan-3  CAI  0.020
 KZZ  plan-3  H29  0.020
 KZZ  plan-3  H30  0.020
 KZZ  plan-3  H31  0.020
 KZZ  plan-3  H32  0.020
 KZZ  plan-3  H33  0.020
 KZZ  plan-3  H34  0.020
 KZZ  plan-3  H35  0.020
 KZZ  plan-4  CBE  0.020
 KZZ  plan-4  CBA  0.020
 KZZ  plan-4  OAB  0.020
 KZZ  plan-4  NAY  0.020
 KZZ  plan-4  CAU  0.020
 KZZ  plan-4  H26  0.020

