# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 13:55:29 2020
#   Inital geometry file: a 228 line input string
#   Ligand name: "[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5
#
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
 EZ8  EZ8  "[1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium"  ligand  100  52  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EZ8
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
 EZ8  C4   C   CH1   0  -0.015    1.5568  -3.1247   0.5959
 EZ8  C5   C   CH1   0  -0.048    1.3825  -1.7809   1.3162
 EZ8  C6   C   CH2   0  -0.156    2.0784  -1.7913   2.6604
 EZ8  N2   N   NR5   0  -0.269    3.1394  -1.9938  -1.8650
 EZ8  C3   C   CH1   0   0.058    1.1221  -3.0355  -0.8637
 EZ8  CAP  C   CR16  0  -0.300    4.6914   4.0473   0.3071
 EZ8  CAL  C   CR16  0  -0.266    5.7030   3.1004   0.3763
 EZ8  CBM  C   CR6   0   0.074    5.4594   1.8429   0.9222
 EZ8  CAV  C   CH2   0  -0.230    6.5477   0.8090   0.9697
 EZ8  OAE  O   OH1   0  -0.663    7.6457   1.3217   1.6899
 EZ8  CAM  C   CR16  0  -0.282    4.1865   1.5665   1.4084
 EZ8  CAQ  C   CR16  0  -0.285    3.1735   2.5107   1.3333
 EZ8  CBO  C   CR6   0   0.109    3.4137   3.7655   0.7821
 EZ8  CAZ  C   CH2   0  -0.383    2.3122   4.7931   0.6878
 EZ8  NBF  N   NH1   0  -0.625    1.1964   4.3288  -0.1058
 EZ8  CBK  C   C     0   0.593    0.0236   3.9100   0.4040
 EZ8  OAC  O   O     0  -0.486   -0.2540   4.0089   1.5908
 EZ8  CBW  C   CH1   0  -0.408   -0.9181   3.2967  -0.6325
 EZ8  CBB  C   CH2   0  -0.482   -0.3229   1.9968  -1.1970
 EZ8  CBV  C   CH1   0  -0.405   -2.3217   3.0804  -0.0587
 EZ8  CBJ  C   C     0   0.593   -3.3731   2.9796  -1.1600
 EZ8  OAB  O   O     0  -0.486   -3.1032   2.7936  -2.3381
 EZ8  NBE  N   NH1   0  -0.625   -4.6370   3.1016  -0.7131
 EZ8  CAY  C   CH2   0  -0.378   -5.8140   2.8629  -1.5158
 EZ8  CBN  C   CR6   0   0.106   -6.4603   1.5342  -1.2074
 EZ8  CAN  C   CR16  0  -0.300   -7.8052   1.4580  -0.8666
 EZ8  CAJ  C   CR16  0  -0.275   -8.4058   0.2378  -0.5827
 EZ8  CBL  C   CR6   0   0.046   -7.6697  -0.9409  -0.6304
 EZ8  CAU  C   CH2   0  -0.197   -8.2856  -2.2663  -0.2768
 EZ8  OAD  O   OH1   0  -0.667   -9.6316  -2.2924  -0.6873
 EZ8  CAK  C   CR16  0  -0.284   -6.3226  -0.8656  -0.9777
 EZ8  CAO  C   CR16  0  -0.283   -5.7252   0.3523  -1.2589
 EZ8  CBA  C   CH2   0  -0.487   -2.3869   1.8490   0.8619
 EZ8  CBT  C   CH1   0   0.068   -1.7991   0.5898   0.2343
 EZ8  OBG  O   O2    0  -0.475   -1.7901  -0.4751   1.1517
 EZ8  CAX  C   CH2   0  -0.142   -2.9512  -1.2545   1.2074
 EZ8  CAT  C   CH2   0  -0.483   -2.6338  -2.5589   1.8901
 EZ8  CL1  CL  CL    0  -0.172   -2.0453  -2.2959   3.5680
 EZ8  CBU  C   CH1   0   0.040   -0.3635   0.8507  -0.1943
 EZ8  O1   O   O2    0  -0.511    0.1228  -0.3411  -0.7892
 EZ8  C1   C   CH1   0   0.291    1.4918  -0.5627  -0.7337
 EZ8  O5   O   O2    0  -0.488    1.9743  -0.7311   0.5601
 EZ8  O6   O   OH1   0  -0.656    1.8812  -0.5561   3.2972
 EZ8  O4   O   OH1   0  -0.666    0.7638  -4.1322   1.1836
 EZ8  O3   O   OH1   0  -0.659    1.4785  -4.1808  -1.5875
 EZ8  C2   C   CH1   0  -0.189    1.7257  -1.8222  -1.5704
 EZ8  CAR  C   CR15  0  -0.055    4.2225  -1.9121  -1.0720
 EZ8  NBD  N   N     0  -0.071    3.4930  -2.3084  -3.1041
 EZ8  NBC  N   N     0  -0.298    4.7691  -2.4244  -3.1426
 EZ8  CBP  C   CR5   0   0.142    5.2684  -2.1912  -1.9099
 EZ8  CAS  C   CH2   0  -0.397    6.7198  -2.2417  -1.6169
 EZ8  NAA  N   NT3   1  -0.770    7.2326  -3.6373  -1.6965
 EZ8  H1   H   HCH1  0   0.226    2.6182  -3.4145   0.6266
 EZ8  H2   H   HCH1  0   0.274    0.3164  -1.5864   1.4679
 EZ8  H3   H   HCH2  0   0.203    1.6644  -2.6186   3.2515
 EZ8  H4   H   HCH2  0   0.193    3.1460  -2.0081   2.5094
 EZ8  H5   H   HCH1  0   0.242    0.0336  -2.8830  -0.8771
 EZ8  H7   H   HCR6  0   0.250    6.6852   3.3443  -0.0103
 EZ8  H8   H   HCH2  0   0.205    6.1549  -0.1096   1.4268
 EZ8  H9   H   HCH2  0   0.208    6.8386   0.5527  -0.0580
 EZ8  H10  H   HOH1  0   0.457    8.3907   0.7273   1.5601
 EZ8  H11  H   HCR6  0   0.256    3.9687   0.6041   1.8526
 EZ8  H12  H   HCR6  0   0.246    2.1932   2.2557   1.7183
 EZ8  H13  H   HCH2  0   0.268    1.9387   5.0451   1.6796
 EZ8  H14  H   HCH2  0   0.268    2.6996   5.7147   0.2503
 EZ8  H15  H   HNH1  0   0.403    1.3573   4.2186  -1.0943
 EZ8  H16  H   HCH1  0   0.297   -0.9812   4.0096  -1.4604
 EZ8  H17  H   HCH2  0   0.264   -0.8889   1.7072  -2.0823
 EZ8  H18  H   HCH2  0   0.253    0.7038   2.1653  -1.5301
 EZ8  H19  H   HCH1  0   0.294   -2.5876   3.9485   0.5521
 EZ8  H20  H   HNH1  0   0.403   -4.7858   3.2524   0.2723
 EZ8  H21  H   HCH2  0   0.269   -6.5298   3.6690  -1.3478
 EZ8  H22  H   HCH2  0   0.268   -5.5247   2.9120  -2.5653
 EZ8  H23  H   HCR6  0   0.252   -8.3965   2.3650  -0.8149
 EZ8  H24  H   HCR6  0   0.251   -9.4547   0.2149  -0.3176
 EZ8  H25  H   HCH2  0   0.210   -7.7019  -3.0700  -0.7441
 EZ8  H26  H   HCH2  0   0.222   -8.1995  -2.4147   0.8078
 EZ8  H27  H   HOH1  0   0.459  -10.0577  -3.0436  -0.2652
 EZ8  H28  H   HCR6  0   0.247   -5.7320  -1.7729  -1.0382
 EZ8  H29  H   HCR6  0   0.250   -4.6778   0.3741  -1.5364
 EZ8  H30  H   HCH2  0   0.262   -1.8343   2.0715   1.7751
 EZ8  H31  H   HCH2  0   0.251   -3.4193   1.6628   1.1674
 EZ8  H32  H   HCH1  0   0.211   -2.3756   0.3039  -0.6611
 EZ8  H33  H   HCH2  0   0.221   -3.7696  -0.7425   1.7282
 EZ8  H34  H   HCH2  0   0.220   -3.3135  -1.5050   0.1993
 EZ8  H35  H   HCH2  0   0.294   -3.5269  -3.1771   1.9490
 EZ8  H36  H   HCH2  0   0.282   -1.8529  -3.1063   1.3660
 EZ8  H37  H   HCH1  0   0.236    0.2241   1.0973   0.7007
 EZ8  H38  H   HCH1  0   0.257    2.0634   0.2795  -1.1448
 EZ8  H39  H   HOH1  0   0.455    2.3991  -0.5546   4.1069
 EZ8  H40  H   HOH1  0   0.461    1.2267  -4.5033   1.9401
 EZ8  H41  H   HOH1  0   0.457    1.0335  -4.9349  -1.1860
 EZ8  H42  H   HCH1  0   0.317    1.2518  -1.6963  -2.5448
 EZ8  H43  H   HCR5  0   0.318    4.1943  -1.6592  -0.0278
 EZ8  H44  H   HCH2  0   0.326    7.2971  -1.6581  -2.3308
 EZ8  H45  H   HCH2  0   0.308    6.9362  -1.8823  -0.6146
 EZ8  H46  H   HNT3  0   0.484    8.2356  -3.6721  -1.5118
 EZ8  H47  H   HNT3  0   0.475    6.7804  -4.2506  -1.0185
 EZ8  H48  H   HNT3  0   0.475    7.0853  -4.0421  -2.6212
 EZ8  H6   H   HCR6  0   0.251    4.8986   5.0179  -0.1284

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
 EZ8  CAK  CAO  aromatic  1.385  0.020  1.385
 EZ8  CAK  CBL  aromatic  1.393  0.020  1.393
 EZ8  OAD  CAU  single    1.407  0.020  1.407
 EZ8  CAO  CBN  aromatic  1.393  0.020  1.393
 EZ8  CAU  CBL  single    1.504  0.020  1.504
 EZ8  CBL  CAJ  aromatic  1.390  0.020  1.390
 EZ8  CBN  CAY  single    1.509  0.020  1.509
 EZ8  CBN  CAN  aromatic  1.389  0.020  1.389
 EZ8  CAY  NBE  single    1.445  0.020  1.445
 EZ8  CAJ  CAN  aromatic  1.389  0.020  1.389
 EZ8  NBE  CBJ  single    1.346  0.020  1.346
 EZ8  CAZ  CBO  single    1.509  0.020  1.509
 EZ8  CAZ  NBF  single    1.446  0.020  1.446
 EZ8  CBJ  OAB  double    1.223  0.020  1.223
 EZ8  CBJ  CBV  single    1.526  0.020  1.526
 EZ8  CBO  CAP  aromatic  1.392  0.020  1.392
 EZ8  CBO  CAQ  aromatic  1.391  0.020  1.391
 EZ8  NBF  CBK  single    1.346  0.020  1.346
 EZ8  CAP  CAL  aromatic  1.387  0.020  1.387
 EZ8  CAQ  CAM  aromatic  1.387  0.020  1.387
 EZ8  OAC  CBK  double    1.223  0.020  1.223
 EZ8  CBK  CBW  single    1.529  0.020  1.529
 EZ8  CAL  CBM  aromatic  1.392  0.020  1.392
 EZ8  CBV  CBW  single    1.532  0.020  1.532
 EZ8  CBV  CBA  single    1.539  0.020  1.539
 EZ8  CAM  CBM  aromatic  1.390  0.020  1.390
 EZ8  CBM  CAV  single    1.502  0.020  1.502
 EZ8  OAE  CAV  single    1.410  0.020  1.410
 EZ8  CBW  CBB  single    1.537  0.020  1.537
 EZ8  CBA  CBT  single    1.525  0.020  1.525
 EZ8  OBG  CBT  single    1.406  0.020  1.406
 EZ8  OBG  CAX  single    1.399  0.020  1.399
 EZ8  CBB  CBU  single    1.523  0.020  1.523
 EZ8  CBT  CBU  single    1.521  0.020  1.521
 EZ8  CL1  CAT  single    1.797  0.020  1.797
 EZ8  CBU  O1   single    1.418  0.020  1.418
 EZ8  CAT  CAX  single    1.506  0.020  1.506
 EZ8  O1   C1   single    1.388  0.020  1.388
 EZ8  C1   C2   single    1.530  0.020  1.530
 EZ8  C1   O5   single    1.391  0.020  1.391
 EZ8  C2   C3   single    1.528  0.020  1.528
 EZ8  C2   N2   single    1.454  0.020  1.454
 EZ8  C3   O3   single    1.401  0.020  1.401
 EZ8  C3   C4   single    1.526  0.020  1.526
 EZ8  CAR  N2   aromatic  1.345  0.020  1.345
 EZ8  CAR  CBP  aromatic  1.369  0.020  1.369
 EZ8  O5   C5   single    1.423  0.020  1.423
 EZ8  N2   NBD  aromatic  1.326  0.020  1.326
 EZ8  C5   C4   single    1.535  0.020  1.535
 EZ8  C5   C6   single    1.514  0.020  1.514
 EZ8  C4   O4   single    1.410  0.020  1.410
 EZ8  CBP  CAS  single    1.482  0.020  1.482
 EZ8  CBP  NBC  aromatic  1.350  0.020  1.350
 EZ8  CAS  NAA  single    1.489  0.020  1.489
 EZ8  O6   C6   single    1.404  0.020  1.404
 EZ8  NBD  NBC  aromatic  1.282  0.020  1.282
 EZ8  C4   H1   single    0.970  0.020  1.090
 EZ8  C5   H2   single    0.970  0.020  1.090
 EZ8  C6   H3   single    0.970  0.020  1.090
 EZ8  C6   H4   single    0.970  0.020  1.090
 EZ8  C3   H5   single    0.970  0.020  1.090
 EZ8  CAP  H6   single    0.930  0.020  1.080
 EZ8  CAL  H7   single    0.930  0.020  1.080
 EZ8  CAV  H8   single    0.970  0.020  1.090
 EZ8  CAV  H9   single    0.970  0.020  1.090
 EZ8  OAE  H10  single    0.850  0.020  0.980
 EZ8  CAM  H11  single    0.930  0.020  1.080
 EZ8  CAQ  H12  single    0.930  0.020  1.080
 EZ8  CAZ  H13  single    0.970  0.020  1.090
 EZ8  CAZ  H14  single    0.970  0.020  1.090
 EZ8  NBF  H15  single    0.860  0.020  1.020
 EZ8  CBW  H16  single    0.970  0.020  1.090
 EZ8  CBB  H17  single    0.970  0.020  1.090
 EZ8  CBB  H18  single    0.970  0.020  1.090
 EZ8  CBV  H19  single    0.970  0.020  1.090
 EZ8  NBE  H20  single    0.860  0.020  1.020
 EZ8  CAY  H21  single    0.970  0.020  1.090
 EZ8  CAY  H22  single    0.970  0.020  1.090
 EZ8  CAN  H23  single    0.930  0.020  1.080
 EZ8  CAJ  H24  single    0.930  0.020  1.080
 EZ8  CAU  H25  single    0.970  0.020  1.090
 EZ8  CAU  H26  single    0.970  0.020  1.090
 EZ8  OAD  H27  single    0.850  0.020  0.980
 EZ8  CAK  H28  single    0.930  0.020  1.080
 EZ8  CAO  H29  single    0.930  0.020  1.080
 EZ8  CBA  H30  single    0.970  0.020  1.090
 EZ8  CBA  H31  single    0.970  0.020  1.090
 EZ8  CBT  H32  single    0.970  0.020  1.090
 EZ8  CAX  H33  single    0.970  0.020  1.090
 EZ8  CAX  H34  single    0.970  0.020  1.090
 EZ8  CAT  H35  single    0.970  0.020  1.090
 EZ8  CAT  H36  single    0.970  0.020  1.090
 EZ8  CBU  H37  single    0.970  0.020  1.090
 EZ8  C1   H38  single    0.970  0.020  1.090
 EZ8  O6   H39  single    0.850  0.020  0.980
 EZ8  O4   H40  single    0.850  0.020  0.980
 EZ8  O3   H41  single    0.850  0.020  0.980
 EZ8  C2   H42  single    0.970  0.020  1.090
 EZ8  CAR  H43  single    0.930  0.020  1.080
 EZ8  CAS  H44  single    0.970  0.020  1.090
 EZ8  CAS  H45  single    0.970  0.020  1.090
 EZ8  NAA  H46  single    0.890  0.020  1.040
 EZ8  NAA  H47  single    0.890  0.020  1.040
 EZ8  NAA  H48  single    0.890  0.020  1.040

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
 EZ8  H1   C4   O4   110.02  3.000
 EZ8  H1   C4   C3   108.48  3.000
 EZ8  O4   C4   C3   106.27  3.000
 EZ8  H1   C4   C5   109.09  3.000
 EZ8  O4   C4   C5   111.47  3.000
 EZ8  C3   C4   C5   111.44  3.000
 EZ8  H2   C5   O5   110.35  3.000
 EZ8  H2   C5   C6   109.03  3.000
 EZ8  O5   C5   C6   106.61  3.000
 EZ8  H2   C5   C4   109.36  3.000
 EZ8  C6   C5   C4   111.02  3.000
 EZ8  O5   C5   C4   110.45  3.000
 EZ8  H4   C6   H3   106.95  3.000
 EZ8  H4   C6   O6   111.85  3.000
 EZ8  H3   C6   O6   111.46  3.000
 EZ8  H4   C6   C5   109.01  3.000
 EZ8  H3   C6   C5   108.06  3.000
 EZ8  O6   C6   C5   109.41  3.000
 EZ8  NBD  N2   CAR  110.52  3.000
 EZ8  NBD  N2   C2   118.45  3.000
 EZ8  CAR  N2   C2   131.02  3.000
 EZ8  H5   C3   C2   105.98  3.000
 EZ8  H5   C3   O3   111.04  3.000
 EZ8  C2   C3   O3   108.04  3.000
 EZ8  H5   C3   C4   107.58  3.000
 EZ8  O3   C3   C4   111.96  3.000
 EZ8  C2   C3   C4   112.10  3.000
 EZ8  H6   CAP  CBO  119.60  3.000
 EZ8  H6   CAP  CAL  119.47  3.000
 EZ8  CBO  CAP  CAL  120.94  3.000
 EZ8  H7   CAL  CBM  120.13  3.000
 EZ8  H7   CAL  CAP  119.31  3.000
 EZ8  CBM  CAL  CAP  120.56  3.000
 EZ8  CAM  CBM  CAV  121.03  3.000
 EZ8  CAV  CBM  CAL  120.49  3.000
 EZ8  CAM  CBM  CAL  118.48  3.000
 EZ8  H9   CAV  H8   106.79  3.000
 EZ8  H9   CAV  OAE  110.90  3.000
 EZ8  H8   CAV  OAE  111.72  3.000
 EZ8  H9   CAV  CBM  108.84  3.000
 EZ8  H8   CAV  CBM  109.25  3.000
 EZ8  OAE  CAV  CBM  109.28  3.000
 EZ8  H10  OAE  CAV  108.03  3.000
 EZ8  H11  CAM  CAQ  118.73  3.000
 EZ8  H11  CAM  CBM  120.31  3.000
 EZ8  CAQ  CAM  CBM  120.96  3.000
 EZ8  H12  CAQ  CBO  120.61  3.000
 EZ8  H12  CAQ  CAM  118.77  3.000
 EZ8  CBO  CAQ  CAM  120.62  3.000
 EZ8  CAZ  CBO  CAQ  120.84  3.000
 EZ8  CAQ  CBO  CAP  118.44  3.000
 EZ8  CAZ  CBO  CAP  120.71  3.000
 EZ8  H14  CAZ  H13  106.94  3.000
 EZ8  H14  CAZ  NBF  108.97  3.000
 EZ8  H13  CAZ  NBF  108.02  3.000
 EZ8  H14  CAZ  CBO  109.94  3.000
 EZ8  H13  CAZ  CBO  110.54  3.000
 EZ8  NBF  CAZ  CBO  112.27  3.000
 EZ8  H15  NBF  CBK  118.48  3.000
 EZ8  H15  NBF  CAZ  116.76  3.000
 EZ8  CBK  NBF  CAZ  124.38  3.000
 EZ8  CBW  CBK  OAC  123.41  3.000
 EZ8  CBW  CBK  NBF  113.88  3.000
 EZ8  OAC  CBK  NBF  122.70  3.000
 EZ8  H16  CBW  CBV  108.82  3.000
 EZ8  H16  CBW  CBB  107.18  3.000
 EZ8  CBV  CBW  CBB  111.90  3.000
 EZ8  H16  CBW  CBK  106.69  3.000
 EZ8  CBB  CBW  CBK  110.47  3.000
 EZ8  CBV  CBW  CBK  111.54  3.000
 EZ8  H18  CBB  H17  106.34  3.000
 EZ8  H18  CBB  CBU  109.99  3.000
 EZ8  H17  CBB  CBU  108.72  3.000
 EZ8  H18  CBB  CBW  110.21  3.000
 EZ8  H17  CBB  CBW  108.78  3.000
 EZ8  CBU  CBB  CBW  112.59  3.000
 EZ8  H19  CBV  CBA  106.89  3.000
 EZ8  H19  CBV  CBJ  106.73  3.000
 EZ8  CBA  CBV  CBJ  110.47  3.000
 EZ8  H19  CBV  CBW  108.65  3.000
 EZ8  CBA  CBV  CBW  112.08  3.000
 EZ8  CBJ  CBV  CBW  111.74  3.000
 EZ8  NBE  CBJ  OAB  122.74  3.000
 EZ8  OAB  CBJ  CBV  123.59  3.000
 EZ8  NBE  CBJ  CBV  113.66  3.000
 EZ8  H20  NBE  CAY  116.60  3.000
 EZ8  H20  NBE  CBJ  118.48  3.000
 EZ8  CAY  NBE  CBJ  124.44  3.000
 EZ8  H22  CAY  H21  106.81  3.000
 EZ8  H22  CAY  CBN  110.50  3.000
 EZ8  H21  CAY  CBN  109.75  3.000
 EZ8  H22  CAY  NBE  108.15  3.000
 EZ8  H21  CAY  NBE  109.08  3.000
 EZ8  CBN  CAY  NBE  112.38  3.000
 EZ8  CAO  CBN  CAN  118.25  3.000
 EZ8  CAN  CBN  CAY  120.85  3.000
 EZ8  CAO  CBN  CAY  120.89  3.000
 EZ8  H23  CAN  CAJ  119.30  3.000
 EZ8  H23  CAN  CBN  119.59  3.000
 EZ8  CAJ  CAN  CBN  121.11  3.000
 EZ8  H24  CAJ  CBL  120.24  3.000
 EZ8  H24  CAJ  CAN  119.19  3.000
 EZ8  CBL  CAJ  CAN  120.58  3.000
 EZ8  CAK  CBL  CAU  120.16  3.000
 EZ8  CAU  CBL  CAJ  121.49  3.000
 EZ8  CAK  CBL  CAJ  118.33  3.000
 EZ8  H26  CAU  H25  106.25  3.000
 EZ8  H26  CAU  OAD  111.14  3.000
 EZ8  H25  CAU  OAD  111.76  3.000
 EZ8  H26  CAU  CBL  108.62  3.000
 EZ8  H25  CAU  CBL  109.11  3.000
 EZ8  OAD  CAU  CBL  109.85  3.000
 EZ8  H27  OAD  CAU  108.08  3.000
 EZ8  H28  CAK  CAO  119.30  3.000
 EZ8  H28  CAK  CBL  119.69  3.000
 EZ8  CAO  CAK  CBL  121.01  3.000
 EZ8  H29  CAO  CAK  119.11  3.000
 EZ8  H29  CAO  CBN  120.16  3.000
 EZ8  CAK  CAO  CBN  120.72  3.000
 EZ8  H31  CBA  H30  106.23  3.000
 EZ8  H31  CBA  CBT  109.79  3.000
 EZ8  H30  CBA  CBT  108.53  3.000
 EZ8  H31  CBA  CBV  110.10  3.000
 EZ8  H30  CBA  CBV  108.44  3.000
 EZ8  CBT  CBA  CBV  113.47  3.000
 EZ8  H32  CBT  CBU  108.01  3.000
 EZ8  H32  CBT  OBG  109.69  3.000
 EZ8  CBU  CBT  OBG  107.93  3.000
 EZ8  H32  CBT  CBA  110.29  3.000
 EZ8  CBU  CBT  CBA  109.77  3.000
 EZ8  OBG  CBT  CBA  111.07  3.000
 EZ8  CAX  OBG  CBT  116.27  3.000
 EZ8  H34  CAX  H33  107.20  3.000
 EZ8  H34  CAX  CAT  106.71  3.000
 EZ8  H33  CAX  CAT  110.26  3.000
 EZ8  H34  CAX  OBG  111.32  3.000
 EZ8  H33  CAX  OBG  112.21  3.000
 EZ8  CAT  CAX  OBG  109.00  3.000
 EZ8  H36  CAT  H35  109.23  3.000
 EZ8  H36  CAT  CL1  106.75  3.000
 EZ8  H35  CAT  CL1  107.54  3.000
 EZ8  H36  CAT  CAX  111.63  3.000
 EZ8  H35  CAT  CAX  110.11  3.000
 EZ8  CL1  CAT  CAX  111.44  3.000
 EZ8  H37  CBU  O1   110.30  3.000
 EZ8  H37  CBU  CBT  108.29  3.000
 EZ8  O1   CBU  CBT  107.32  3.000
 EZ8  H37  CBU  CBB  110.68  3.000
 EZ8  O1   CBU  CBB  110.31  3.000
 EZ8  CBT  CBU  CBB  109.86  3.000
 EZ8  C1   O1   CBU  117.11  3.000
 EZ8  H38  C1   C2   110.32  3.000
 EZ8  H38  C1   O5   105.11  3.000
 EZ8  C2   C1   O5   110.85  3.000
 EZ8  H38  C1   O1   112.09  3.000
 EZ8  O5   C1   O1   113.49  3.000
 EZ8  C2   C1   O1   105.09  3.000
 EZ8  C1   O5   C5   116.07  3.000
 EZ8  H39  O6   C6   107.93  3.000
 EZ8  H40  O4   C4   109.44  3.000
 EZ8  H41  O3   C3   107.89  3.000
 EZ8  H42  C2   C1   109.10  3.000
 EZ8  H42  C2   C3   109.46  3.000
 EZ8  C1   C2   C3   109.89  3.000
 EZ8  H42  C2   N2   104.77  3.000
 EZ8  C3   C2   N2   112.57  3.000
 EZ8  C1   C2   N2   110.88  3.000
 EZ8  H43  CAR  CBP  131.51  3.000
 EZ8  H43  CAR  N2   124.48  3.000
 EZ8  CBP  CAR  N2   104.01  3.000
 EZ8  NBC  NBD  N2   108.35  3.000
 EZ8  CBP  NBC  NBD  108.97  3.000
 EZ8  CAS  CBP  NBC  122.47  3.000
 EZ8  NBC  CBP  CAR  108.15  3.000
 EZ8  CAS  CBP  CAR  129.38  3.000
 EZ8  H45  CAS  H44  108.80  3.000
 EZ8  H45  CAS  NAA  106.90  3.000
 EZ8  H44  CAS  NAA  106.56  3.000
 EZ8  H45  CAS  CBP  111.48  3.000
 EZ8  H44  CAS  CBP  111.83  3.000
 EZ8  NAA  CAS  CBP  111.02  3.000
 EZ8  H48  NAA  H47  107.45  3.000
 EZ8  H48  NAA  H46  107.00  3.000
 EZ8  H47  NAA  H46  107.16  3.000
 EZ8  H48  NAA  CAS  111.75  3.000
 EZ8  H47  NAA  CAS  112.05  3.000
 EZ8  H46  NAA  CAS  111.15  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
 EZ8  CONST_01  NBC  CBP  CAR  N2     0.00   0.0  0
 EZ8  CONST_02  CBP  NBC  NBD  N2     0.00   0.0  0
 EZ8  CONST_03  CAM  CAQ  CBO  CAP    0.00   0.0  0
 EZ8  CONST_04  CAM  CBM  CAL  CAP    0.00   0.0  0
 EZ8  CONST_05  CAQ  CBO  CAP  CAL    0.00   0.0  0
 EZ8  CONST_06  CAQ  CAM  CBM  CAL    0.00   0.0  0
 EZ8  CONST_07  CBO  CAP  CAL  CBM    0.00   0.0  0
 EZ8  CONST_08  CBO  CAQ  CAM  CBM    0.00   0.0  0
 EZ8  CONST_09  CBL  CAK  CAO  CBN    0.00   0.0  0
 EZ8  CONST_10  CBL  CAJ  CAN  CBN    0.00   0.0  0
 EZ8  CONST_11  CAK  CAO  CBN  CAN    0.00   0.0  0
 EZ8  CONST_12  CAK  CBL  CAJ  CAN    0.00   0.0  0
 EZ8  CONST_13  CAO  CAK  CBL  CAJ    0.00   0.0  0
 EZ8  CONST_14  CAO  CBN  CAN  CAJ    0.00   0.0  0
 EZ8  CONST_15  NBC  NBD  N2   CAR    0.00   0.0  0
 EZ8  CONST_16  NBD  NBC  CBP  CAR    0.00   0.0  0
 EZ8  CONST_17  CBP  CAR  N2   NBD    0.00   0.0  0
 EZ8  CONST_18  CBP  CAR  N2   C2   180.00   0.0  0
 EZ8  CONST_19  NBC  NBD  N2   C2   180.00   0.0  0
 EZ8  CONST_20  CAS  CBP  CAR  N2   180.00   0.0  0
 EZ8  CONST_21  CAV  CBM  CAL  CAP  180.00   0.0  0
 EZ8  CONST_22  CAZ  CBO  CAP  CAL  180.00   0.0  0
 EZ8  CONST_23  CAQ  CAM  CBM  CAV  180.00   0.0  0
 EZ8  CONST_24  CAZ  CBO  CAQ  CAM  180.00   0.0  0
 EZ8  CONST_25  CAK  CAO  CBN  CAY  180.00   0.0  0
 EZ8  CONST_26  CAJ  CAN  CBN  CAY  180.00   0.0  0
 EZ8  CONST_27  CAU  CBL  CAJ  CAN  180.00   0.0  0
 EZ8  CONST_28  CAO  CAK  CBL  CAU  180.00   0.0  0
 EZ8  CONST_29  CAS  CBP  NBC  NBD  180.00   0.0  0
 EZ8  CONST_30  H12  CAQ  CBO  CAP  180.00   0.0  0
 EZ8  CONST_31  H11  CAM  CBM  CAL  180.00   0.0  0
 EZ8  CONST_32  H6   CAP  CAL  CBM  180.00   0.0  0
 EZ8  CONST_33  H7   CAL  CBM  CAM  180.00   0.0  0
 EZ8  CONST_34  H28  CAK  CAO  CBN  180.00   0.0  0
 EZ8  CONST_35  H24  CAJ  CAN  CBN  180.00   0.0  0
 EZ8  CONST_36  H29  CAO  CBN  CAN  180.00   0.0  0
 EZ8  CONST_37  H23  CAN  CAJ  CBL  180.00   0.0  0
 EZ8  CONST_38  H43  CAR  N2   C2     0.00   0.0  0
 EZ8  CONST_39  CBW  CBK  NBF  CAZ  180.00   0.0  0
 EZ8  CONST_40  CAY  NBE  CBJ  CBV  180.00   0.0  0
 EZ8  CONST_41  H15  NBF  CBK  CBW    0.00   0.0  0
 EZ8  CONST_42  H20  NBE  CBJ  CBV    0.00   0.0  0
 EZ8  CONST_43  OAC  CBK  NBF  CAZ    0.00   0.0  0
 EZ8  CONST_44  CAY  NBE  CBJ  OAB    0.00   0.0  0
 EZ8  Var_01    NBF  CAZ  CBO  CAP  119.57  30.0  3
 EZ8  Var_02    OAE  CAV  CBM  CAL   57.92  30.0  2
 EZ8  Var_03    CAO  CBN  CAY  NBE  -54.15  30.0  3
 EZ8  Var_04    OAD  CAU  CBL  CAJ   34.91  30.0  1
 EZ8  Var_05    NAA  CAS  CBP  CAR  111.06  30.0  2
 EZ8  Var_06    CBK  NBF  CAZ  CBO  104.14  30.0  3
 EZ8  Var_07    CBN  CAY  NBE  CBJ  103.25  30.0  2
 EZ8  Var_08    CAT  CAX  OBG  CBT  162.65  30.0  3
 EZ8  Var_09    H46  NAA  CAS  CBP  178.96  30.0  3
 EZ8  Var_10    CL1  CAT  CAX  OBG   60.38  30.0  2

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
 EZ8  chir_01  C4   C3   C5   O4   negativ
 EZ8  chir_02  C5   O5   C4   C6   negativ
 EZ8  chir_03  C3   O3   C4   C2   negativ
 EZ8  chir_04  CBW  CBK  CBV  CBB  positiv
 EZ8  chir_05  CBV  CBA  CBW  CBJ  negativ
 EZ8  chir_06  CBT  OBG  CBU  CBA  positiv
 EZ8  chir_07  CBU  O1   CBT  CBB  positiv
 EZ8  chir_08  C1   O1   O5   C2   negativ
 EZ8  chir_09  C2   N2   C3   C1   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
 EZ8  plan-1  N2   0.020
 EZ8  plan-1  C2   0.020
 EZ8  plan-1  CAR  0.020
 EZ8  plan-1  NBD  0.020
 EZ8  plan-1  NBC  0.020
 EZ8  plan-1  CBP  0.020
 EZ8  plan-1  CAS  0.020
 EZ8  plan-1  H43  0.020
 EZ8  plan-2  CAP  0.020
 EZ8  plan-2  CAL  0.020
 EZ8  plan-2  CBM  0.020
 EZ8  plan-2  CAV  0.020
 EZ8  plan-2  CAM  0.020
 EZ8  plan-2  CAQ  0.020
 EZ8  plan-2  CBO  0.020
 EZ8  plan-2  CAZ  0.020
 EZ8  plan-2  H7   0.020
 EZ8  plan-2  H11  0.020
 EZ8  plan-2  H12  0.020
 EZ8  plan-2  H6   0.020
 EZ8  plan-3  CAY  0.020
 EZ8  plan-3  CBN  0.020
 EZ8  plan-3  CAN  0.020
 EZ8  plan-3  CAJ  0.020
 EZ8  plan-3  CBL  0.020
 EZ8  plan-3  CAU  0.020
 EZ8  plan-3  CAK  0.020
 EZ8  plan-3  CAO  0.020
 EZ8  plan-3  H23  0.020
 EZ8  plan-3  H24  0.020
 EZ8  plan-3  H28  0.020
 EZ8  plan-3  H29  0.020
 EZ8  plan-4  CBV  0.020
 EZ8  plan-4  CBJ  0.020
 EZ8  plan-4  OAB  0.020
 EZ8  plan-4  NBE  0.020
 EZ8  plan-4  CAY  0.020
 EZ8  plan-4  H20  0.020
 EZ8  plan-5  CAZ  0.020
 EZ8  plan-5  NBF  0.020
 EZ8  plan-5  CBK  0.020
 EZ8  plan-5  OAC  0.020
 EZ8  plan-5  CBW  0.020
 EZ8  plan-5  H15  0.020

