# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 03:53:02 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C
#
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
 3ZN  3ZN  '(3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate'  ligand  76  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3ZN
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
 3ZN  C2   C  CH2   0  -0.284   1.4809   0.3282   3.1047
 3ZN  C3   C  CR15  0  -0.306   1.8931   0.2849   1.6351
 3ZN  C11  C  CH3   0  -0.664  -1.1982  -1.5440  -1.0728
 3ZN  C12  C  C     0   0.491  -1.5747   0.6690   0.9871
 3ZN  C13  C  CR6   0  -0.060  -2.7981  -0.1680   1.1687
 3ZN  C14  C  CR16  0  -0.283  -2.9127  -1.0404   2.2312
 3ZN  C15  C  CR6   0   0.301  -5.1860  -1.5484   1.6070
 3ZN  C16  C  CR6   0   0.329  -5.0770  -0.6432   0.5269
 3ZN  C17  C  CR16  0  -0.376  -4.1071  -1.7247   2.4547
 3ZN  C18  C  CR16  0  -0.399  -3.9008   0.0563   0.3377
 3ZN  C21  C  CH3   0  -0.438  -6.5400  -3.0904   2.7826
 3ZN  C23  C  CH2   0  -0.179  -6.1555   0.3846  -1.3235
 3ZN  C24  C  CH2   0  -0.501  -7.4844   0.2776  -2.0429
 3ZN  C25  C  CH2   0  -0.127  -7.5605   1.2723  -3.1857
 3ZN  C27  C  CH3   0  -0.397  -8.9430   2.0022  -4.9221
 3ZN  C28  C  C     0   0.759   5.4519   0.9706   1.1497
 3ZN  N1   N  NR15  0  -0.606   1.8203   1.6903   3.4713
 3ZN  C4   C  CR15  0   0.046   3.1395   1.1891   1.5902
 3ZN  C5   C  CH2   0  -0.305   3.1630   1.8968   2.9569
 3ZN  C6   C  CH2   0  -0.321   0.8145   0.8569   0.7138
 3ZN  O7   O  O2    0  -0.496   4.2847   0.3608   1.3843
 3ZN  N8   N  NT    0  -0.456  -0.4015   0.0563   0.7038
 3ZN  C9   C  CH1   0  -0.109  -0.2476  -1.2797   0.0908
 3ZN  C10  C  CH3   0  -0.658  -0.2246  -2.4448   1.0756
 3ZN  O19  O  O     0  -0.485  -1.6775   1.8810   1.1396
 3ZN  O20  O  O2    0  -0.460  -6.3705  -2.1710   1.7222
 3ZN  O22  O  O2    0  -0.468  -6.1732  -0.5341  -0.2450
 3ZN  O26  O  O2    0  -0.485  -8.7902   1.1125  -3.8462
 3ZN  N29  N  NH1   0  -0.650   6.4333   0.0669   0.9794
 3ZN  O30  O  O     0  -0.522   5.5888   2.1773   1.1043
 3ZN  C31  C  CH2   0  -0.379   7.7977   0.4227   0.6712
 3ZN  C32  C  CR6   0   0.122   8.1525   0.2383  -0.7847
 3ZN  C33  C  CR16  0  -0.295   7.3958   0.8435  -1.7869
 3ZN  C34  C  CR16  0  -0.269   8.8333  -0.0936  -3.4764
 3ZN  C35  C  CR16  0  -0.241   9.5927  -0.6984  -2.4858
 3ZN  C36  C  CR16  0  -0.240   7.7322   0.6782  -3.1221
 3ZN  C37  C  CR16  0  -0.310   9.2499  -0.5339  -1.1485
 3ZN  H1   H  HCH2  0   0.233   0.4189   0.1244   3.2556
 3ZN  H2   H  HCH2  0   0.213   2.0440  -0.4299   3.6702
 3ZN  H3   H  HCR5  0   0.265   2.1555  -0.7261   1.3177
 3ZN  H4   H  HCH3  0   0.237  -1.2401  -0.6929  -1.7535
 3ZN  H5   H  HCH3  0   0.241  -0.8286  -2.4015  -1.6360
 3ZN  H6   H  HCH3  0   0.240  -2.2106  -1.7772  -0.7495
 3ZN  H7   H  HCR6  0   0.268  -2.0869  -1.1926   2.9132
 3ZN  H8   H  HCR6  0   0.285  -4.1686  -2.3952   3.3008
 3ZN  H9   H  HCR6  0   0.286  -3.8088   0.7672  -0.4724
 3ZN  H10  H  HCH3  0   0.229  -5.8270  -3.9169   2.7242
 3ZN  H11  H  HCH3  0   0.230  -6.4434  -2.6090   3.7593
 3ZN  H12  H  HCH3  0   0.261  -7.5467  -3.4894   2.6871
 3ZN  H13  H  HCH2  0   0.224  -5.3323   0.1544  -2.0106
 3ZN  H14  H  HCH2  0   0.226  -5.9978   1.4040  -0.9511
 3ZN  H15  H  HCH2  0   0.242  -7.6075  -0.7366  -2.4317
 3ZN  H16  H  HCH2  0   0.242  -8.2991   0.4653  -1.3388
 3ZN  H17  H  HCH2  0   0.199  -7.4573   2.2974  -2.7998
 3ZN  H18  H  HCH2  0   0.198  -6.7233   1.1141  -3.8818
 3ZN  H19  H  HCH3  0   0.204  -8.1659   1.8642  -5.6834
 3ZN  H20  H  HCH3  0   0.233  -9.9123   1.8132  -5.3824
 3ZN  H21  H  HCH3  0   0.204  -8.9125   3.0493  -4.5975
 3ZN  H22  H  HNR5  0   0.355   1.7739   1.8443   4.4696
 3ZN  H24  H  HCR5  0   0.255   3.0693   1.9079   0.7694
 3ZN  H25  H  HCH2  0   0.240   3.3992   2.9580   2.8749
 3ZN  H26  H  HCH2  0   0.211   3.9369   1.4287   3.5832
 3ZN  H27  H  HCH2  0   0.269   0.5672   1.8668   1.0316
 3ZN  H28  H  HCH2  0   0.254   1.2096   0.9244  -0.3059
 3ZN  H29  H  HCH1  0   0.260   0.7498  -1.2330  -0.3513
 3ZN  H30  H  HCH3  0   0.237  -1.2203  -2.7053   1.4282
 3ZN  H31  H  HCH3  0   0.237   0.1915  -3.3223   0.5794
 3ZN  H32  H  HCH3  0   0.239   0.3984  -2.2304   1.9436
 3ZN  H33  H  HNH1  0   0.402   6.1930  -0.9118   0.9825
 3ZN  H34  H  HCH2  0   0.268   7.9560   1.4593   0.9688
 3ZN  H35  H  HCH2  0   0.269   8.4625  -0.1832   1.2886
 3ZN  H36  H  HCR6  0   0.250   6.5389   1.4533  -1.5266
 3ZN  H37  H  HCR6  0   0.256   9.0959  -0.2215  -4.5186
 3ZN  H38  H  HCR6  0   0.255  10.4507  -1.3031  -2.7504
 3ZN  H39  H  HCR6  0   0.256   7.1345   1.1541  -3.8890
 3ZN  H40  H  HCR6  0   0.253   9.8426  -1.0164  -0.3799

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
 3ZN  C27  O26  single    1.404  0.020  1.404
 3ZN  C35  C37  aromatic  1.390  0.020  1.390
 3ZN  C35  C34  aromatic  1.387  0.020  1.387
 3ZN  C37  C32  aromatic  1.390  0.020  1.390
 3ZN  C34  C36  aromatic  1.391  0.020  1.391
 3ZN  C32  C31  single    1.510  0.020  1.510
 3ZN  C32  C33  aromatic  1.394  0.020  1.394
 3ZN  C36  C33  aromatic  1.387  0.020  1.387
 3ZN  C31  N29  single    1.443  0.020  1.443
 3ZN  O26  C25  single    1.405  0.020  1.405
 3ZN  N29  C28  single    1.345  0.020  1.345
 3ZN  N1   C5   single    1.453  0.020  1.453
 3ZN  N1   C2   single    1.451  0.020  1.451
 3ZN  C25  C24  single    1.517  0.020  1.517
 3ZN  C5   C4   single    1.539  0.020  1.539
 3ZN  C2   C3   single    1.527  0.020  1.527
 3ZN  C28  O7   single    1.338  0.020  1.338
 3ZN  C28  O30  double    1.215  0.020  1.215
 3ZN  O7   C4   single    1.428  0.020  1.428
 3ZN  C23  C24  single    1.515  0.020  1.515
 3ZN  C23  O22  single    1.417  0.020  1.417
 3ZN  C4   C3   single    1.540  0.020  1.540
 3ZN  C3   C6   single    1.529  0.020  1.529
 3ZN  O22  C16  single    1.345  0.020  1.345
 3ZN  C10  C9   single    1.526  0.020  1.526
 3ZN  C6   N8   single    1.456  0.020  1.456
 3ZN  C18  C16  aromatic  1.381  0.020  1.381
 3ZN  C18  C13  aromatic  1.399  0.020  1.399
 3ZN  O19  C12  double    1.226  0.020  1.226
 3ZN  C16  C15  aromatic  1.413  0.020  1.413
 3ZN  N8   C12  single    1.354  0.020  1.354
 3ZN  N8   C9   single    1.478  0.020  1.478
 3ZN  C12  C13  single    1.493  0.020  1.493
 3ZN  C9   C11  single    1.526  0.020  1.526
 3ZN  C13  C14  aromatic  1.380  0.020  1.380
 3ZN  C15  O20  single    1.343  0.020  1.343
 3ZN  C15  C17  aromatic  1.383  0.020  1.383
 3ZN  O20  C21  single    1.414  0.020  1.414
 3ZN  C14  C17  aromatic  1.395  0.020  1.395
 3ZN  C2   H1   single    0.970  0.020  1.090
 3ZN  C2   H2   single    0.970  0.020  1.090
 3ZN  C3   H3   single    0.970  0.020  1.090
 3ZN  C11  H4   single    0.970  0.020  1.090
 3ZN  C11  H5   single    0.970  0.020  1.090
 3ZN  C11  H6   single    0.970  0.020  1.090
 3ZN  C14  H7   single    0.930  0.020  1.080
 3ZN  C17  H8   single    0.930  0.020  1.080
 3ZN  C18  H9   single    0.930  0.020  1.080
 3ZN  C21  H10  single    0.970  0.020  1.090
 3ZN  C21  H11  single    0.970  0.020  1.090
 3ZN  C21  H12  single    0.970  0.020  1.090
 3ZN  C23  H13  single    0.970  0.020  1.090
 3ZN  C23  H14  single    0.970  0.020  1.090
 3ZN  C24  H15  single    0.970  0.020  1.090
 3ZN  C24  H16  single    0.970  0.020  1.090
 3ZN  C25  H17  single    0.970  0.020  1.090
 3ZN  C25  H18  single    0.970  0.020  1.090
 3ZN  C27  H19  single    0.970  0.020  1.090
 3ZN  C27  H20  single    0.970  0.020  1.090
 3ZN  C27  H21  single    0.970  0.020  1.090
 3ZN  N1   H22  single    0.890  0.020  1.040
 3ZN  C4   H24  single    0.970  0.020  1.090
 3ZN  C5   H25  single    0.970  0.020  1.090
 3ZN  C5   H26  single    0.970  0.020  1.090
 3ZN  C6   H27  single    0.970  0.020  1.090
 3ZN  C6   H28  single    0.970  0.020  1.090
 3ZN  C9   H29  single    0.970  0.020  1.090
 3ZN  C10  H30  single    0.970  0.020  1.090
 3ZN  C10  H31  single    0.970  0.020  1.090
 3ZN  C10  H32  single    0.970  0.020  1.090
 3ZN  N29  H33  single    0.860  0.020  1.020
 3ZN  C31  H34  single    0.970  0.020  1.090
 3ZN  C31  H35  single    0.970  0.020  1.090
 3ZN  C33  H36  single    0.930  0.020  1.080
 3ZN  C34  H37  single    0.930  0.020  1.080
 3ZN  C35  H38  single    0.930  0.020  1.080
 3ZN  C36  H39  single    0.930  0.020  1.080
 3ZN  C37  H40  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
 3ZN  H2   C2   H1   107.34  3.000
 3ZN  H2   C2   N1   113.40  3.000
 3ZN  H1   C2   N1   111.58  3.000
 3ZN  H2   C2   C3   109.69  3.000
 3ZN  H1   C2   C3   112.97  3.000
 3ZN  N1   C2   C3   101.93  3.000
 3ZN  H3   C3   C6   109.92  3.000
 3ZN  H3   C3   C4   109.91  3.000
 3ZN  C6   C3   C4   109.48  3.000
 3ZN  H3   C3   C2   111.78  3.000
 3ZN  C6   C3   C2   112.26  3.000
 3ZN  C4   C3   C2   103.29  3.000
 3ZN  H6   C11  H5   107.48  3.000
 3ZN  H6   C11  H4   108.48  3.000
 3ZN  H5   C11  H4   107.72  3.000
 3ZN  H6   C11  C9   112.97  3.000
 3ZN  H5   C11  C9   108.60  3.000
 3ZN  H4   C11  C9   111.40  3.000
 3ZN  O19  C12  N8   123.11  3.000
 3ZN  N8   C12  C13  118.81  3.000
 3ZN  O19  C12  C13  118.06  3.000
 3ZN  C18  C13  C14  119.57  3.000
 3ZN  C14  C13  C12  121.07  3.000
 3ZN  C18  C13  C12  118.92  3.000
 3ZN  H7   C14  C17  118.93  3.000
 3ZN  H7   C14  C13  120.74  3.000
 3ZN  C17  C14  C13  120.32  3.000
 3ZN  O20  C15  C17  125.18  3.000
 3ZN  C17  C15  C16  119.32  3.000
 3ZN  O20  C15  C16  115.50  3.000
 3ZN  O22  C16  C18  125.04  3.000
 3ZN  C18  C16  C15  119.64  3.000
 3ZN  O22  C16  C15  115.31  3.000
 3ZN  H8   C17  C15  120.94  3.000
 3ZN  H8   C17  C14  118.58  3.000
 3ZN  C15  C17  C14  120.48  3.000
 3ZN  H9   C18  C16  120.51  3.000
 3ZN  H9   C18  C13  118.90  3.000
 3ZN  C16  C18  C13  120.57  3.000
 3ZN  H12  C21  H11  108.78  3.000
 3ZN  H12  C21  H10  108.77  3.000
 3ZN  H11  C21  H10  108.85  3.000
 3ZN  H12  C21  O20  106.49  3.000
 3ZN  H11  C21  O20  111.91  3.000
 3ZN  H10  C21  O20  111.93  3.000
 3ZN  H14  C23  H13  107.45  3.000
 3ZN  H14  C23  O22  110.24  3.000
 3ZN  H13  C23  O22  110.50  3.000
 3ZN  H14  C23  C24  110.67  3.000
 3ZN  H13  C23  C24  110.25  3.000
 3ZN  O22  C23  C24  107.74  3.000
 3ZN  H16  C24  H15  107.73  3.000
 3ZN  H16  C24  C25  109.59  3.000
 3ZN  H15  C24  C25  109.57  3.000
 3ZN  H16  C24  C23  109.61  3.000
 3ZN  H15  C24  C23  109.46  3.000
 3ZN  C25  C24  C23  110.82  3.000
 3ZN  H18  C25  H17  106.53  3.000
 3ZN  H18  C25  O26  110.62  3.000
 3ZN  H17  C25  O26  110.67  3.000
 3ZN  H18  C25  C24  110.13  3.000
 3ZN  H17  C25  C24  110.01  3.000
 3ZN  O26  C25  C24  108.87  3.000
 3ZN  H21  C27  H20  108.39  3.000
 3ZN  H21  C27  H19  107.81  3.000
 3ZN  H20  C27  H19  108.38  3.000
 3ZN  H21  C27  O26  112.03  3.000
 3ZN  H20  C27  O26  108.09  3.000
 3ZN  H19  C27  O26  112.02  3.000
 3ZN  O30  C28  N29  125.47  3.000
 3ZN  O30  C28  O7   123.88  3.000
 3ZN  N29  C28  O7   110.65  3.000
 3ZN  H22  N1   C5   111.74  3.000
 3ZN  H22  N1   C2   112.44  3.000
 3ZN  C5   N1   C2   105.08  3.000
 3ZN  H24  C4   O7   108.94  3.000
 3ZN  H24  C4   C5   111.43  3.000
 3ZN  O7   C4   C5   112.48  3.000
 3ZN  H24  C4   C3   110.85  3.000
 3ZN  O7   C4   C3   108.21  3.000
 3ZN  C5   C4   C3   104.85  3.000
 3ZN  H26  C5   H25  107.73  3.000
 3ZN  H26  C5   C4   108.70  3.000
 3ZN  H25  C5   C4   112.59  3.000
 3ZN  H26  C5   N1   112.84  3.000
 3ZN  H25  C5   N1   111.43  3.000
 3ZN  C4   C5   N1   103.59  3.000
 3ZN  H28  C6   H27  107.27  3.000
 3ZN  H28  C6   N8   109.19  3.000
 3ZN  H27  C6   N8   108.84  3.000
 3ZN  H28  C6   C3   109.23  3.000
 3ZN  H27  C6   C3   109.37  3.000
 3ZN  N8   C6   C3   112.80  3.000
 3ZN  C4   O7   C28  117.42  3.000
 3ZN  C9   N8   C6   114.39  3.000
 3ZN  C9   N8   C12  125.89  3.000
 3ZN  C6   N8   C12  118.27  3.000
 3ZN  H29  C9   C10  106.27  3.000
 3ZN  H29  C9   N8   102.96  3.000
 3ZN  C10  C9   N8   115.10  3.000
 3ZN  H29  C9   C11  105.53  3.000
 3ZN  N8   C9   C11  114.08  3.000
 3ZN  C10  C9   C11  111.68  3.000
 3ZN  H32  C10  H31  107.62  3.000
 3ZN  H32  C10  H30  108.20  3.000
 3ZN  H31  C10  H30  107.70  3.000
 3ZN  H32  C10  C9   111.87  3.000
 3ZN  H31  C10  C9   109.05  3.000
 3ZN  H30  C10  C9   112.22  3.000
 3ZN  C21  O20  C15  118.14  3.000
 3ZN  C23  O22  C16  118.63  3.000
 3ZN  C27  O26  C25  112.54  3.000
 3ZN  H33  N29  C31  117.73  3.000
 3ZN  H33  N29  C28  118.57  3.000
 3ZN  C31  N29  C28  123.45  3.000
 3ZN  H35  C31  H34  106.57  3.000
 3ZN  H35  C31  C32  109.55  3.000
 3ZN  H34  C31  C32  110.20  3.000
 3ZN  H35  C31  N29  108.56  3.000
 3ZN  H34  C31  N29  108.26  3.000
 3ZN  C32  C31  N29  113.45  3.000
 3ZN  C37  C32  C33  118.79  3.000
 3ZN  C33  C32  C31  120.84  3.000
 3ZN  C37  C32  C31  120.37  3.000
 3ZN  H36  C33  C36  119.36  3.000
 3ZN  H36  C33  C32  120.06  3.000
 3ZN  C36  C33  C32  120.58  3.000
 3ZN  H37  C34  C36  120.20  3.000
 3ZN  H37  C34  C35  120.22  3.000
 3ZN  C36  C34  C35  119.57  3.000
 3ZN  H38  C35  C37  119.78  3.000
 3ZN  H38  C35  C34  120.19  3.000
 3ZN  C37  C35  C34  120.03  3.000
 3ZN  H39  C36  C34  120.04  3.000
 3ZN  H39  C36  C33  119.72  3.000
 3ZN  C34  C36  C33  120.24  3.000
 3ZN  H40  C37  C35  119.64  3.000
 3ZN  H40  C37  C32  119.56  3.000
 3ZN  C35  C37  C32  120.79  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
 3ZN  CONST_01  C15  C16  C18  C13     0.00   0.0  0
 3ZN  CONST_02  C15  C17  C14  C13     0.00   0.0  0
 3ZN  CONST_03  C16  C18  C13  C14     0.00   0.0  0
 3ZN  CONST_04  C16  C15  C17  C14     0.00   0.0  0
 3ZN  CONST_05  C18  C16  C15  C17     0.00   0.0  0
 3ZN  CONST_06  C18  C13  C14  C17     0.00   0.0  0
 3ZN  CONST_07  C34  C35  C37  C32     0.00   0.0  0
 3ZN  CONST_08  C34  C36  C33  C32     0.00   0.0  0
 3ZN  CONST_09  C35  C37  C32  C33     0.00   0.0  0
 3ZN  CONST_10  C35  C34  C36  C33     0.00   0.0  0
 3ZN  CONST_11  C37  C35  C34  C36     0.00   0.0  0
 3ZN  CONST_12  C37  C32  C33  C36     0.00   0.0  0
 3ZN  CONST_13  C16  C18  C13  C12   180.00   0.0  0
 3ZN  CONST_14  C17  C14  C13  C12   180.00   0.0  0
 3ZN  CONST_15  O22  C16  C18  C13   180.00   0.0  0
 3ZN  CONST_16  O20  C15  C17  C14   180.00   0.0  0
 3ZN  CONST_17  O22  C16  C15  C17   180.00   0.0  0
 3ZN  CONST_18  O20  C15  C16  C18   180.00   0.0  0
 3ZN  CONST_19  C35  C37  C32  C31   180.00   0.0  0
 3ZN  CONST_20  C36  C33  C32  C31   180.00   0.0  0
 3ZN  CONST_21  H8   C17  C14  C13   180.00   0.0  0
 3ZN  CONST_22  H9   C18  C13  C14   180.00   0.0  0
 3ZN  CONST_23  H7   C14  C17  C15   180.00   0.0  0
 3ZN  CONST_24  H38  C35  C37  C32   180.00   0.0  0
 3ZN  CONST_25  H39  C36  C33  C32   180.00   0.0  0
 3ZN  CONST_26  H40  C37  C32  C33   180.00   0.0  0
 3ZN  CONST_27  H37  C34  C36  C33   180.00   0.0  0
 3ZN  CONST_28  H36  C33  C36  C34   180.00   0.0  0
 3ZN  CONST_29  C6   N8   C12  C13   180.00   0.0  0
 3ZN  CONST_31  O19  C12  N8   C6      0.00   0.0  0
 3ZN  Var_01    C4   C5   N1   C2     39.83  30.0  1
 3ZN  Var_02    C5   N1   C2   C3    -47.34  30.0  1
 3ZN  Var_03    O19  C12  C13  C14  -111.71  30.0  2
 3ZN  Var_04    C37  C32  C31  N29  -125.89  30.0  2
 3ZN  Var_05    C12  N8   C6   C3    125.45  30.0  3
 3ZN  Var_06    C24  C23  O22  C16   178.38  30.0  1
 3ZN  Var_07    C32  C31  N29  C28  -101.78  30.0  2
 3ZN  Var_08    N29  C28  O7   C4    179.87  30.0  2
 3ZN  Var_09    H10  C21  O20  C15   -60.29  30.0  3
 3ZN  Var_10    C6   N8   C9   C11  -122.97  30.0  2
 3ZN  Var_11    O26  C25  C24  C23   178.35  30.0  2
 3ZN  Var_12    O22  C23  C24  C25   177.93  30.0  2
 3ZN  Var_13    C31  N29  C28  O7    178.10  30.0  2
 3ZN  Var_14    H30  C10  C9   C11   -54.11  30.0  3
 3ZN  Var_15    H19  C27  O26  C25    60.37  30.0  3
 3ZN  Var_16    H4   C11  C9   N8     45.16  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
 3ZN  chir_01  C3  C2  C4  C6  positiv
 3ZN  chir_02  C4  O7  C3  C5  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
 3ZN  plan-1  C12  0.020
 3ZN  plan-1  C13  0.020
 3ZN  plan-1  C14  0.020
 3ZN  plan-1  C15  0.020
 3ZN  plan-1  C16  0.020
 3ZN  plan-1  C17  0.020
 3ZN  plan-1  C18  0.020
 3ZN  plan-1  O20  0.020
 3ZN  plan-1  O22  0.020
 3ZN  plan-1  H7   0.020
 3ZN  plan-1  H8   0.020
 3ZN  plan-1  H9   0.020
 3ZN  plan-2  C31  0.020
 3ZN  plan-2  C32  0.020
 3ZN  plan-2  C33  0.020
 3ZN  plan-2  C34  0.020
 3ZN  plan-2  C35  0.020
 3ZN  plan-2  C36  0.020
 3ZN  plan-2  C37  0.020
 3ZN  plan-2  H36  0.020
 3ZN  plan-2  H37  0.020
 3ZN  plan-2  H38  0.020
 3ZN  plan-2  H39  0.020
 3ZN  plan-2  H40  0.020
 3ZN  plan-3  C12  0.020
 3ZN  plan-3  C13  0.020
 3ZN  plan-3  C6   0.020
 3ZN  plan-3  N8   0.020
 3ZN  plan-3  C9   0.020
 3ZN  plan-3  O19  0.020
 3ZN  plan-4  C28  0.020
 3ZN  plan-4  O7   0.020
 3ZN  plan-4  N29  0.020
 3ZN  plan-4  O30  0.020

