# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 18 21:26:45 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
#
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
 0Z7  0Z7  N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide  ligand  76  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0Z7
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
 0Z7  C1   C   CH2   0  -0.486  -3.1155  -3.8250  -1.6412
 0Z7  C2   C   CH1   0   0.070  -4.2538  -2.8523  -1.3696
 0Z7  C3   C   C     0   0.560  -1.4014  -1.2243  -0.3508
 0Z7  N1   N   NH1   0  -0.626   2.9226   2.0263   1.7397
 0Z7  C4   C   CH1   0  -0.200   2.5505   0.7738   1.1440
 0Z7  C5   C   C     0   0.578   1.3038   0.9263   0.2602
 0Z7  O1   O   O     0  -0.464   0.7976   2.0047   0.0181
 0Z7  C6   C   CH2   0  -0.553   3.7030   0.0623   0.4054
 0Z7  C7   C   CR6   0   0.159   4.9112  -0.1003   1.2842
 0Z7  C8   C   CR16  0  -0.307   4.9542  -1.1146   2.2394
 0Z7  C9   C   CR16  0  -0.312   5.9999   0.7616   1.1827
 0Z7  C10  C   CR16  0  -0.240   6.0522  -1.2620   3.0753
 0Z7  C11  C   CR16  0  -0.242   7.1024   0.6172   2.0157
 0Z7  C12  C   CR16  0  -0.272   7.1317  -0.3939   2.9666
 0Z7  N2   N   NH1   0  -0.633   0.8124  -0.2473  -0.1826
 0Z7  C13  C   CH1   0  -0.215  -0.3334  -0.3720  -1.0363
 0Z7  O2   O   O     0  -0.473  -1.1175  -2.0091   0.5387
 0Z7  C14  C   CH2   0  -0.540   0.0480  -1.0114  -2.3884
 0Z7  C15  C   CR6   0   0.163   1.1482  -0.2445  -3.0635
 0Z7  C16  C   CR16  0  -0.297   0.8700   0.9426  -3.7371
 0Z7  C17  C   CR16  0  -0.312   2.4687  -0.6761  -2.9927
 0Z7  C18  C   CR16  0  -0.239   1.8868   1.6822  -4.3232
 0Z7  C19  C   CR16  0  -0.235   3.4905   0.0611  -3.5769
 0Z7  C20  C   CR16  0  -0.267   3.2027   1.2442  -4.2421
 0Z7  N3   N   NH1   0  -0.643  -2.6392  -1.0676  -0.8484
 0Z7  C21  C   CH1   0  -0.141  -3.8131  -1.7675  -0.3661
 0Z7  O3   O   OH1   0  -0.646  -5.4095  -3.5134  -0.9312
 0Z7  C22  C   CH2   0  -0.428  -4.9365  -0.7698  -0.0906
 0Z7  C23  C   CH2   0  -0.473  -4.5471   0.2903   0.9315
 0Z7  C24  C   CH2   0  -0.272  -5.7173   1.2147   1.2195
 0Z7  N4   N   NH1   0  -0.637  -5.3236   2.2486   2.1608
 0Z7  C25  C   C     0   0.829  -6.1341   3.1986   2.6065
 0Z7  N5   N   NH2   0  -0.823  -5.6841   4.0994   3.4711
 0Z7  N6   N   NC2   1  -0.817  -7.3915   3.2568   2.1906
 0Z7  O4   O   O     0  -0.490   3.7346   3.0556  -0.1052
 0Z7  C27  C   CH3   0  -0.775   3.7418   4.2758   1.9541
 0Z7  H1   H   HCH2  0   0.287  -2.2559  -3.3237  -2.0774
 0Z7  H2   H   HCH2  0   0.286  -2.8017  -4.3397  -0.7323
 0Z7  H4   H   HCH1  0   0.245  -4.5232  -2.3616  -2.3108
 0Z7  H5   H   HNH1  0   0.403   2.6840   2.1505   2.7089
 0Z7  H6   H   HCH1  0   0.295   2.2572   0.1314   1.9803
 0Z7  H7   H   HCH2  0   0.253   3.3558  -0.9235   0.0900
 0Z7  H8   H   HCH2  0   0.283   3.9523   0.6071  -0.5028
 0Z7  H9   H   HCR6  0   0.246   4.1210  -1.8032   2.3273
 0Z7  H10  H   HCR6  0   0.245   5.9871   1.5537   0.4447
 0Z7  H11  H   HCR6  0   0.254   6.0673  -2.0581   3.8085
 0Z7  H12  H   HCR6  0   0.253   7.9408   1.2952   1.9188
 0Z7  H13  H   HCR6  0   0.253   7.9910  -0.5086   3.6148
 0Z7  H14  H   HNH1  0   0.398   1.2309  -1.1053   0.1405
 0Z7  H15  H   HCH1  0   0.293  -0.7253   0.6308  -1.2157
 0Z7  H16  H   HCH2  0   0.267   0.3574  -2.0465  -2.2190
 0Z7  H17  H   HCH2  0   0.267  -0.8367  -1.0450  -3.0280
 0Z7  H18  H   HCR6  0   0.244  -0.1537   1.2928  -3.8081
 0Z7  H19  H   HCR6  0   0.244   2.7062  -1.6005  -2.4791
 0Z7  H20  H   HCR6  0   0.252   1.6514   2.6007  -4.8455
 0Z7  H21  H   HCR6  0   0.252   4.5122  -0.2906  -3.5103
 0Z7  H22  H   HCR6  0   0.252   3.9973   1.8203  -4.6985
 0Z7  H23  H   HNH1  0   0.406  -2.7821  -0.3731  -1.5670
 0Z7  H24  H   HCH1  0   0.264  -3.5317  -2.2547   0.5725
 0Z7  H25  H   HOH1  0   0.450  -5.2119  -3.9750  -0.1080
 0Z7  H26  H   HCH2  0   0.236  -5.2348  -0.2905  -1.0299
 0Z7  H27  H   HCH2  0   0.253  -5.8088  -1.3167   0.2687
 0Z7  H28  H   HCH2  0   0.248  -4.2248  -0.1901   1.8602
 0Z7  H29  H   HCH2  0   0.246  -3.7042   0.8806   0.5641
 0Z7  H30  H   HCH2  0   0.258  -6.0610   1.6730   0.2875
 0Z7  H31  H   HCH2  0   0.258  -6.5488   0.6371   1.6326
 0Z7  H32  H   HNH1  0   0.427  -4.3776   2.2392   2.5088
 0Z7  H33  H   HNH2  0   0.432  -4.7422   4.0616   3.8210
 0Z7  H34  H   HNH2  0   0.431  -6.2867   4.8122   3.8449
 0Z7  H35  H   HNC2  0   0.448  -7.7662   2.6017   1.5259
 0Z7  H36  H   HCH3  0   0.267   4.7701   4.2184   2.3164
 0Z7  H37  H   HCH3  0   0.260   3.6464   5.1894   1.3712
 0Z7  H38  H   HCH3  0   0.249   3.0871   4.3412   2.8217
 0Z7  CL1  CL  CL    0  -0.162  -3.6282  -5.0804  -2.8175
 0Z7  H39  H   HNC2  0   0.434  -8.0158   3.9701   2.5267
 0Z7  C26  C   C     0   0.527   3.4540   3.0757   1.0830

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
 0Z7  C18  C16  aromatic  1.387  0.020  1.387
 0Z7  C18  C20  aromatic  1.389  0.020  1.389
 0Z7  C16  C15  aromatic  1.393  0.020  1.393
 0Z7  C20  C19  aromatic  1.387  0.020  1.387
 0Z7  C1   C2   single    1.522  0.020  1.522
 0Z7  C15  C14  single    1.501  0.020  1.501
 0Z7  C15  C17  aromatic  1.391  0.020  1.391
 0Z7  C14  C13  single    1.543  0.020  1.543
 0Z7  C12  C11  aromatic  1.388  0.020  1.388
 0Z7  C12  C10  aromatic  1.389  0.020  1.389
 0Z7  C11  C9   aromatic  1.389  0.020  1.389
 0Z7  C19  C17  aromatic  1.389  0.020  1.389
 0Z7  O3   C2   single    1.402  0.020  1.402
 0Z7  C2   C21  single    1.542  0.020  1.542
 0Z7  C10  C8   aromatic  1.388  0.020  1.388
 0Z7  O2   C3   double    1.220  0.020  1.220
 0Z7  C13  C3   single    1.529  0.020  1.529
 0Z7  C13  N2   single    1.434  0.020  1.434
 0Z7  C3   N3   single    1.343  0.020  1.343
 0Z7  C9   C7   aromatic  1.392  0.020  1.392
 0Z7  N2   C5   single    1.347  0.020  1.347
 0Z7  N3   C21  single    1.449  0.020  1.449
 0Z7  C21  C22  single    1.527  0.020  1.527
 0Z7  C8   C7   aromatic  1.394  0.020  1.394
 0Z7  C7   C6   single    1.503  0.020  1.503
 0Z7  C27  C26  single    1.511  0.020  1.511
 0Z7  C5   C4   single    1.536  0.020  1.536
 0Z7  C5   O1   double    1.216  0.020  1.216
 0Z7  C4   C6   single    1.543  0.020  1.543
 0Z7  C4   N1   single    1.436  0.020  1.436
 0Z7  C22  C23  single    1.523  0.020  1.523
 0Z7  C26  N1   single    1.347  0.020  1.347
 0Z7  C26  O4   double    1.221  0.020  1.221
 0Z7  C23  C24  single    1.519  0.020  1.519
 0Z7  C24  N4   single    1.453  0.020  1.453
 0Z7  N4   C25  single    1.326  0.020  1.326
 0Z7  C25  N6   double    1.326  0.020  1.326
 0Z7  C25  N5   single    1.327  0.020  1.327
 0Z7  C1   H1   single    0.970  0.020  1.090
 0Z7  C1   H2   single    0.970  0.020  1.090
 0Z7  C2   H4   single    0.970  0.020  1.090
 0Z7  N1   H5   single    0.860  0.020  1.020
 0Z7  C4   H6   single    0.970  0.020  1.090
 0Z7  C6   H7   single    0.970  0.020  1.090
 0Z7  C6   H8   single    0.970  0.020  1.090
 0Z7  C8   H9   single    0.930  0.020  1.080
 0Z7  C9   H10  single    0.930  0.020  1.080
 0Z7  C10  H11  single    0.930  0.020  1.080
 0Z7  C11  H12  single    0.930  0.020  1.080
 0Z7  C12  H13  single    0.930  0.020  1.080
 0Z7  N2   H14  single    0.860  0.020  1.020
 0Z7  C13  H15  single    0.970  0.020  1.090
 0Z7  C14  H16  single    0.970  0.020  1.090
 0Z7  C14  H17  single    0.970  0.020  1.090
 0Z7  C16  H18  single    0.930  0.020  1.080
 0Z7  C17  H19  single    0.930  0.020  1.080
 0Z7  C18  H20  single    0.930  0.020  1.080
 0Z7  C19  H21  single    0.930  0.020  1.080
 0Z7  C20  H22  single    0.930  0.020  1.080
 0Z7  N3   H23  single    0.860  0.020  1.020
 0Z7  C21  H24  single    0.970  0.020  1.090
 0Z7  O3   H25  single    0.850  0.020  0.980
 0Z7  C22  H26  single    0.970  0.020  1.090
 0Z7  C22  H27  single    0.970  0.020  1.090
 0Z7  C23  H28  single    0.970  0.020  1.090
 0Z7  C23  H29  single    0.970  0.020  1.090
 0Z7  C24  H30  single    0.970  0.020  1.090
 0Z7  C24  H31  single    0.970  0.020  1.090
 0Z7  N4   H32  single    0.860  0.020  1.020
 0Z7  N5   H33  single    0.860  0.020  1.020
 0Z7  N5   H34  single    0.860  0.020  1.020
 0Z7  N6   H35  single    0.860  0.020  1.020
 0Z7  N6   H39  single    0.860  0.020  1.020
 0Z7  C27  H36  single    0.970  0.020  1.090
 0Z7  C27  H37  single    0.970  0.020  1.090
 0Z7  C27  H38  single    0.970  0.020  1.090
 0Z7  C1   CL1  single    1.795  0.020  1.795

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
 0Z7  CL1  C1   H2   107.35  3.000
 0Z7  CL1  C1   H1   106.59  3.000
 0Z7  H2   C1   H1   108.94  3.000
 0Z7  CL1  C1   C2   110.51  3.000
 0Z7  H2   C1   C2   111.60  3.000
 0Z7  H1   C1   C2   111.62  3.000
 0Z7  H4   C2   O3   106.10  3.000
 0Z7  H4   C2   C21  108.33  3.000
 0Z7  O3   C2   C21  111.33  3.000
 0Z7  H4   C2   C1   108.49  3.000
 0Z7  C21  C2   C1   110.61  3.000
 0Z7  O3   C2   C1   111.78  3.000
 0Z7  N3   C3   O2   124.03  3.000
 0Z7  N3   C3   C13  114.37  3.000
 0Z7  O2   C3   C13  121.54  3.000
 0Z7  H5   N1   C26  117.84  3.000
 0Z7  H5   N1   C4   116.49  3.000
 0Z7  C26  N1   C4   125.41  3.000
 0Z7  H6   C4   C6   107.18  3.000
 0Z7  H6   C4   C5   106.28  3.000
 0Z7  C6   C4   C5   112.13  3.000
 0Z7  H6   C4   N1   105.33  3.000
 0Z7  C6   C4   N1   114.04  3.000
 0Z7  C5   C4   N1   111.25  3.000
 0Z7  N2   C5   O1   123.74  3.000
 0Z7  O1   C5   C4   122.74  3.000
 0Z7  N2   C5   C4   113.50  3.000
 0Z7  H8   C6   H7   106.49  3.000
 0Z7  H8   C6   C7   110.98  3.000
 0Z7  H7   C6   C7   109.08  3.000
 0Z7  H8   C6   C4   109.87  3.000
 0Z7  H7   C6   C4   108.49  3.000
 0Z7  C7   C6   C4   111.75  3.000
 0Z7  C9   C7   C8   118.44  3.000
 0Z7  C8   C7   C6   120.28  3.000
 0Z7  C9   C7   C6   121.27  3.000
 0Z7  H9   C8   C10  119.44  3.000
 0Z7  H9   C8   C7   119.60  3.000
 0Z7  C10  C8   C7   120.96  3.000
 0Z7  H10  C9   C11  119.61  3.000
 0Z7  H10  C9   C7   119.56  3.000
 0Z7  C11  C9   C7   120.83  3.000
 0Z7  H11  C10  C12  120.11  3.000
 0Z7  H11  C10  C8   119.81  3.000
 0Z7  C12  C10  C8   120.08  3.000
 0Z7  H12  C11  C12  120.07  3.000
 0Z7  H12  C11  C9   119.73  3.000
 0Z7  C12  C11  C9   120.21  3.000
 0Z7  H13  C12  C11  120.27  3.000
 0Z7  H13  C12  C10  120.24  3.000
 0Z7  C11  C12  C10  119.48  3.000
 0Z7  H14  N2   C13  116.64  3.000
 0Z7  H14  N2   C5   119.00  3.000
 0Z7  C13  N2   C5   124.25  3.000
 0Z7  H15  C13  C14  108.98  3.000
 0Z7  H15  C13  N2   107.74  3.000
 0Z7  C14  C13  N2   111.10  3.000
 0Z7  H15  C13  C3   109.58  3.000
 0Z7  N2   C13  C3   109.86  3.000
 0Z7  C14  C13  C3   109.54  3.000
 0Z7  H17  C14  H16  106.90  3.000
 0Z7  H17  C14  C15  110.24  3.000
 0Z7  H16  C14  C15  110.23  3.000
 0Z7  H17  C14  C13  109.00  3.000
 0Z7  H16  C14  C13  109.04  3.000
 0Z7  C15  C14  C13  111.31  3.000
 0Z7  C17  C15  C16  118.60  3.000
 0Z7  C17  C15  C14  120.94  3.000
 0Z7  C16  C15  C14  120.42  3.000
 0Z7  H18  C16  C18  119.48  3.000
 0Z7  H18  C16  C15  119.70  3.000
 0Z7  C18  C16  C15  120.81  3.000
 0Z7  H19  C17  C19  119.40  3.000
 0Z7  H19  C17  C15  119.79  3.000
 0Z7  C19  C17  C15  120.82  3.000
 0Z7  H20  C18  C20  120.10  3.000
 0Z7  H20  C18  C16  119.79  3.000
 0Z7  C20  C18  C16  120.11  3.000
 0Z7  H21  C19  C20  120.15  3.000
 0Z7  H21  C19  C17  119.74  3.000
 0Z7  C20  C19  C17  120.11  3.000
 0Z7  H22  C20  C19  120.25  3.000
 0Z7  H22  C20  C18  120.20  3.000
 0Z7  C19  C20  C18  119.56  3.000
 0Z7  H23  N3   C21  117.03  3.000
 0Z7  H23  N3   C3   118.32  3.000
 0Z7  C21  N3   C3   124.53  3.000
 0Z7  H24  C21  C22  108.98  3.000
 0Z7  H24  C21  N3   106.99  3.000
 0Z7  C22  C21  N3   109.89  3.000
 0Z7  H24  C21  C2   108.57  3.000
 0Z7  C22  C21  C2   111.51  3.000
 0Z7  N3   C21  C2   110.77  3.000
 0Z7  H25  O3   C2   108.90  3.000
 0Z7  H27  C22  H26  106.50  3.000
 0Z7  H27  C22  C23  109.42  3.000
 0Z7  H26  C22  C23  109.89  3.000
 0Z7  H27  C22  C21  108.68  3.000
 0Z7  H26  C22  C21  109.35  3.000
 0Z7  C23  C22  C21  112.81  3.000
 0Z7  H29  C23  H28  107.18  3.000
 0Z7  H29  C23  C24  109.23  3.000
 0Z7  H28  C23  C24  109.46  3.000
 0Z7  H29  C23  C22  110.34  3.000
 0Z7  H28  C23  C22  109.83  3.000
 0Z7  C24  C23  C22  110.72  3.000
 0Z7  H31  C24  H30  107.72  3.000
 0Z7  H31  C24  N4   109.71  3.000
 0Z7  H30  C24  N4   109.82  3.000
 0Z7  H31  C24  C23  109.64  3.000
 0Z7  H30  C24  C23  109.60  3.000
 0Z7  N4   C24  C23  110.32  3.000
 0Z7  H32  N4   C25  117.67  3.000
 0Z7  H32  N4   C24  118.13  3.000
 0Z7  C25  N4   C24  124.20  3.000
 0Z7  N6   C25  N5   119.75  3.000
 0Z7  N5   C25  N4   119.86  3.000
 0Z7  N6   C25  N4   120.39  3.000
 0Z7  H34  N5   H33  117.30  3.000
 0Z7  H34  N5   C25  121.34  3.000
 0Z7  H33  N5   C25  121.25  3.000
 0Z7  H39  N6   H35  116.84  3.000
 0Z7  H39  N6   C25  121.00  3.000
 0Z7  H35  N6   C25  122.15  3.000
 0Z7  H38  C27  H37  108.89  3.000
 0Z7  H38  C27  H36  107.76  3.000
 0Z7  H37  C27  H36  107.73  3.000
 0Z7  H38  C27  C26  113.12  3.000
 0Z7  H37  C27  C26  109.97  3.000
 0Z7  H36  C27  C26  109.21  3.000
 0Z7  C27  C26  O4   122.03  3.000
 0Z7  O4   C26  N1   123.52  3.000
 0Z7  C27  C26  N1   114.39  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
 0Z7  CONST_01  C12  C11  C9   C7      0.00   0.0  0
 0Z7  CONST_02  C12  C10  C8   C7      0.00   0.0  0
 0Z7  CONST_03  C11  C12  C10  C8      0.00   0.0  0
 0Z7  CONST_04  C11  C9   C7   C8      0.00   0.0  0
 0Z7  CONST_05  C10  C12  C11  C9      0.00   0.0  0
 0Z7  CONST_06  C10  C8   C7   C9      0.00   0.0  0
 0Z7  CONST_07  C20  C18  C16  C15     0.00   0.0  0
 0Z7  CONST_08  C20  C19  C17  C15     0.00   0.0  0
 0Z7  CONST_09  C19  C20  C18  C16     0.00   0.0  0
 0Z7  CONST_10  C19  C17  C15  C16     0.00   0.0  0
 0Z7  CONST_11  C18  C16  C15  C17     0.00   0.0  0
 0Z7  CONST_12  C18  C20  C19  C17     0.00   0.0  0
 0Z7  CONST_13  C11  C9   C7   C6    180.00   0.0  0
 0Z7  CONST_14  C10  C8   C7   C6    180.00   0.0  0
 0Z7  CONST_15  C18  C16  C15  C14   180.00   0.0  0
 0Z7  CONST_16  C19  C17  C15  C14   180.00   0.0  0
 0Z7  CONST_17  H12  C11  C9   C7    180.00   0.0  0
 0Z7  CONST_18  H11  C10  C8   C7    180.00   0.0  0
 0Z7  CONST_19  H13  C12  C10  C8    180.00   0.0  0
 0Z7  CONST_20  H10  C9   C7   C8    180.00   0.0  0
 0Z7  CONST_21  H9   C8   C7   C9    180.00   0.0  0
 0Z7  CONST_22  H20  C18  C16  C15   180.00   0.0  0
 0Z7  CONST_23  H21  C19  C17  C15   180.00   0.0  0
 0Z7  CONST_24  H22  C20  C18  C16   180.00   0.0  0
 0Z7  CONST_25  H19  C17  C15  C16   180.00   0.0  0
 0Z7  CONST_26  H18  C16  C15  C17   180.00   0.0  0
 0Z7  CONST_27  C13  N2   C5   C4    180.00   0.0  0
 0Z7  CONST_28  C27  C26  N1   C4    180.00   0.0  0
 0Z7  CONST_29  O4   C26  N1   C4      0.00   0.0  0
 0Z7  CONST_30  C13  N2   C5   O1      0.00   0.0  0
 0Z7  CONST_31  C21  N3   C3   C13   180.00   0.0  0
 0Z7  CONST_32  C21  N3   C3   O2      0.00   0.0  0
 0Z7  CONST_33  N6   C25  N4   C24     0.00   0.0  0
 0Z7  CONST_34  N5   C25  N4   C24   180.00   0.0  0
 0Z7  CONST_35  H14  N2   C5   C4      0.00   0.0  0
 0Z7  CONST_36  H23  N3   C3   C13     0.00   0.0  0
 0Z7  CONST_37  H5   N1   C26  O4    180.00   0.0  0
 0Z7  CONST_38  H35  N6   C25  N4      0.00   0.0  0
 0Z7  CONST_39  H39  N6   C25  N4    180.00   0.0  0
 0Z7  CONST_40  H33  N5   C25  N4      0.00   0.0  0
 0Z7  CONST_41  H34  N5   C25  N4    180.00   0.0  0
 0Z7  CONST_42  H32  N4   C25  N5      0.00   0.0  0
 0Z7  Var_01    C9   C7   C6   C4   -100.24  30.0  2
 0Z7  Var_02    C16  C15  C14  C13   -78.31  30.0  2
 0Z7  Var_03    C24  C23  C22  C21  -177.26  30.0  3
 0Z7  Var_04    N4   C24  C23  C22  -178.10  30.0  3
 0Z7  Var_05    C25  N4   C24  C23  -179.72  30.0  3
 0Z7  Var_06    H36  C27  C26  N1     92.20  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
 0Z7  chir_01  C2   C1  O3  C21  negativ
 0Z7  chir_02  C4   C5  C6  N1   negativ
 0Z7  chir_03  C13  N2  C3  C14  positiv
 0Z7  chir_04  C21  N3  C2  C22  positiv

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
 0Z7  plan-1  C6   0.020
 0Z7  plan-1  C7   0.020
 0Z7  plan-1  C8   0.020
 0Z7  plan-1  C9   0.020
 0Z7  plan-1  C10  0.020
 0Z7  plan-1  C11  0.020
 0Z7  plan-1  C12  0.020
 0Z7  plan-1  H9   0.020
 0Z7  plan-1  H10  0.020
 0Z7  plan-1  H11  0.020
 0Z7  plan-1  H12  0.020
 0Z7  plan-1  H13  0.020
 0Z7  plan-2  C14  0.020
 0Z7  plan-2  C15  0.020
 0Z7  plan-2  C16  0.020
 0Z7  plan-2  C17  0.020
 0Z7  plan-2  C18  0.020
 0Z7  plan-2  C19  0.020
 0Z7  plan-2  C20  0.020
 0Z7  plan-2  H18  0.020
 0Z7  plan-2  H19  0.020
 0Z7  plan-2  H20  0.020
 0Z7  plan-2  H21  0.020
 0Z7  plan-2  H22  0.020
 0Z7  plan-3  C3   0.020
 0Z7  plan-3  C13  0.020
 0Z7  plan-3  O2   0.020
 0Z7  plan-3  N3   0.020
 0Z7  plan-3  C21  0.020
 0Z7  plan-3  H23  0.020
 0Z7  plan-4  C4   0.020
 0Z7  plan-4  C5   0.020
 0Z7  plan-4  O1   0.020
 0Z7  plan-4  N2   0.020
 0Z7  plan-4  C13  0.020
 0Z7  plan-4  H14  0.020
 0Z7  plan-5  N1   0.020
 0Z7  plan-5  C4   0.020
 0Z7  plan-5  O4   0.020
 0Z7  plan-5  C27  0.020
 0Z7  plan-5  H5   0.020
 0Z7  plan-5  C26  0.020
 0Z7  plan-6  C24  0.020
 0Z7  plan-6  N4   0.020
 0Z7  plan-6  C25  0.020
 0Z7  plan-6  N5   0.020
 0Z7  plan-6  N6   0.020
 0Z7  plan-6  H32  0.020
 0Z7  plan-6  H33  0.020
 0Z7  plan-6  H34  0.020
 0Z7  plan-6  H35  0.020
 0Z7  plan-6  H39  0.020

