# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 18:23:54 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#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
 RSZ  RSZ  N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide  peptide  83  44  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RSZ
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
 RSZ  C10   C  CR6   0   0.127  -6.4537  -0.7302  -0.4372
 RSZ  C06   C  CR16  0  -0.065  -7.5232   0.8445  -1.6909
 RSZ  C07   C  CR16  0  -0.318  -8.7389   0.5874  -1.0698
 RSZ  C12   C  C     0   0.553  -5.1654  -1.4154  -0.0791
 RSZ  C08   C  CR16  0  -0.150  -8.7847  -0.3913  -0.0900
 RSZ  C09   C  CR16  0  -0.298  -7.6193  -1.0696   0.2341
 RSZ  O40   O  O     0  -0.485  -5.1370  -2.3160   0.7479
 RSZ  N05   N  N     0  -0.432  -6.4078   0.2026  -1.3818
 RSZ  N01   N  NH1   0  -0.649  -4.0975  -0.9478  -0.7343
 RSZ  C15   C  CH1   0  -0.182  -2.7430  -1.3404  -0.4358
 RSZ  C16   C  C     0   0.576  -1.9281  -0.0559  -0.3229
 RSZ  O41   O  O     0  -0.474  -2.0106   0.8173  -1.1706
 RSZ  C17   C  CH1   0  -0.230  -2.1643  -2.3374  -1.4583
 RSZ  C18   C  CH3   0  -0.660  -2.1753  -1.8355  -2.8969
 RSZ  C19   C  CH3   0  -0.675  -0.7705  -2.7893  -1.0375
 RSZ  N02   N  NH1   0  -0.648  -1.1361   0.0283   0.7642
 RSZ  C22   C  CH1   0  -0.104  -0.5541   1.2765   1.2165
 RSZ  C24   C  CH2   0  -0.523  -1.2889   1.7676   2.4741
 RSZ  C25   C  CR6   0   0.136  -2.7747   1.8150   2.2491
 RSZ  C11   C  CR16  0  -0.321  -3.6031   0.8153   2.7513
 RSZ  C21   C  CR16  0  -0.292  -3.3451   2.8173   1.4669
 RSZ  C13   C  CR16  0  -0.234  -4.9650   0.8097   2.4778
 RSZ  C20   C  CR16  0  -0.236  -4.7044   2.8163   1.1902
 RSZ  C14   C  CR16  0  -0.259  -5.5194   1.8099   1.6929
 RSZ  C23   C  CH1   0   0.039   0.9543   1.1505   1.4363
 RSZ  O42   O  OH1   0  -0.660   1.2788   0.1954   2.4218
 RSZ  C26   C  CH2   0  -0.624   1.6884   0.8664   0.1312
 RSZ  C28   C  C     0   0.576   3.1871   0.8879   0.3394
 RSZ  O43   O  O     0  -0.490   3.7457   1.8588   0.8257
 RSZ  N04   N  NH1   0  -0.627   3.8362  -0.2254  -0.0469
 RSZ  C31   C  CH1   0  -0.213   5.2678  -0.3543  -0.0536
 RSZ  C32   C  C     0   0.579   5.6737  -1.6306   0.6737
 RSZ  O44   O  O     0  -0.488   5.0358  -2.6651   0.5573
 RSZ  C33   C  CH2   0  -0.521   5.8140  -0.4005  -1.4944
 RSZ  C34   C  CR6   0   0.145   5.4405   0.8358  -2.2588
 RSZ  C27   C  CR16  0  -0.299   6.2112   1.9913  -2.1582
 RSZ  C36   C  CR16  0  -0.305   4.2908   0.8661  -3.0435
 RSZ  C29   C  CR16  0  -0.241   5.8448   3.1499  -2.8283
 RSZ  C35   C  CR16  0  -0.241   3.9183   2.0239  -3.7138
 RSZ  C30   C  CR16  0  -0.270   4.6954   3.1697  -3.6084
 RSZ  N03   N  NH1   0  -0.644   6.8016  -1.5386   1.3890
 RSZ  C37   C  CH2   0  -0.386   7.3648  -2.6864   2.0725
 RSZ  C38   C  CSP   0   0.234   8.6972  -2.3798   2.5737
 RSZ  C39   C  CSP1  0  -0.505   9.7919  -2.1250   2.9959
 RSZ  H06   H  HCR6  0   0.271  -7.4513   1.5993  -2.4652
 RSZ  H07   H  HCR6  0   0.279  -9.6216   1.1442  -1.3518
 RSZ  H08   H  HCR6  0   0.280  -9.7121  -0.6214   0.4171
 RSZ  H09   H  HCR6  0   0.275  -7.6106  -1.8344   0.9968
 RSZ  HN01  H  HNH1  0   0.401  -4.2521  -0.1710  -1.3623
 RSZ  H15   H  HCH1  0   0.273  -2.7585  -1.8496   0.5307
 RSZ  H17   H  HCH1  0   0.244  -2.8290  -3.2058  -1.4033
 RSZ  H18   H  HCH3  0   0.225  -1.4667  -1.0224  -3.0540
 RSZ  H18A  H  HCH3  0   0.232  -1.8944  -2.6475  -3.5691
 RSZ  H18B  H  HCH3  0   0.227  -3.1634  -1.4889  -3.2010
 RSZ  H19   H  HCH3  0   0.223  -0.0385  -1.9833  -1.1237
 RSZ  H19A  H  HCH3  0   0.233  -0.7573  -3.1450  -0.0053
 RSZ  H19B  H  HCH3  0   0.243  -0.4258  -3.6059  -1.6723
 RSZ  HN02  H  HNH1  0   0.394  -1.2378  -0.7001   1.4551
 RSZ  H22   H  HCH1  0   0.271  -0.7067   2.0083   0.4216
 RSZ  H24   H  HCH2  0   0.254  -1.0571   1.1083   3.3142
 RSZ  H24A  H  HCH2  0   0.260  -0.9041   2.7581   2.7294
 RSZ  H11   H  HCR6  0   0.244  -3.1763   0.0255   3.3594
 RSZ  H21   H  HCR6  0   0.242  -2.7182   3.6031   1.0604
 RSZ  H13   H  HCR6  0   0.249  -5.5889   0.0191   2.8741
 RSZ  H20   H  HCR6  0   0.249  -5.1301   3.6021   0.5791
 RSZ  H14   H  HCR6  0   0.245  -6.5788   1.8052   1.4704
 RSZ  H23   H  HCH1  0   0.254   1.3003   2.1121   1.8254
 RSZ  HO42  H  HOH1  0   0.442   1.1574  -0.6885   2.0583
 RSZ  H26   H  HCH2  0   0.252   1.3477  -0.0810  -0.2976
 RSZ  H26A  H  HCH2  0   0.284   1.4482   1.6420  -0.6010
 RSZ  HN04  H  HNH1  0   0.394   3.3075  -0.9847  -0.4464
 RSZ  H31   H  HCH1  0   0.292   5.6796   0.5183   0.4548
 RSZ  H33   H  HCH2  0   0.270   6.8996  -0.5135  -1.4543
 RSZ  H33A  H  HCH2  0   0.265   5.4184  -1.2889  -1.9933
 RSZ  H27   H  HCR6  0   0.246   7.1090   1.9855  -1.5501
 RSZ  H36   H  HCR6  0   0.245   3.6835  -0.0268  -3.1359
 RSZ  H29   H  HCR6  0   0.253   6.4581   4.0378  -2.7429
 RSZ  H35   H  HCR6  0   0.253   3.0227   2.0289  -4.3219
 RSZ  H30   H  HCR6  0   0.253   4.4096   4.0717  -4.1343
 RSZ  HN03  H  HNH1  0   0.416   7.2509  -0.6441   1.5019
 RSZ  H37   H  HCH2  0   0.285   6.7274  -2.9958   2.9061
 RSZ  H37A  H  HCH2  0   0.286   7.4210  -3.5353   1.3874
 RSZ  H39   H  H     0   0.283  10.7649  -1.9037   3.3712

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
 RSZ  N01  C12   single    1.337  0.020  1.337
 RSZ  N01  C15   single    1.442  0.020  1.442
 RSZ  N02  C16   single    1.348  0.020  1.348
 RSZ  N02  C22   single    1.450  0.020  1.450
 RSZ  N03  C32   single    1.339  0.020  1.339
 RSZ  N03  C37   single    1.450  0.020  1.450
 RSZ  N04  C28   single    1.345  0.020  1.345
 RSZ  N04  C31   single    1.437  0.020  1.437
 RSZ  N05  C06   aromatic  1.324  0.020  1.324
 RSZ  N05  C10   aromatic  1.328  0.020  1.328
 RSZ  C06  C07   aromatic  1.389  0.020  1.389
 RSZ  C07  C08   aromatic  1.386  0.020  1.386
 RSZ  C08  C09   aromatic  1.387  0.020  1.387
 RSZ  C09  C10   aromatic  1.387  0.020  1.387
 RSZ  C10  C12   single    1.502  0.020  1.502
 RSZ  C11  C13   aromatic  1.389  0.020  1.389
 RSZ  C11  C25   aromatic  1.392  0.020  1.392
 RSZ  C12  O40   double    1.223  0.020  1.223
 RSZ  C13  C14   aromatic  1.387  0.020  1.387
 RSZ  C14  C20   aromatic  1.389  0.020  1.389
 RSZ  C15  C16   single    1.525  0.020  1.525
 RSZ  C15  C17   single    1.541  0.020  1.541
 RSZ  C16  O41   double    1.220  0.020  1.220
 RSZ  C17  C18   single    1.524  0.020  1.524
 RSZ  C17  C19   single    1.525  0.020  1.525
 RSZ  C20  C21   aromatic  1.387  0.020  1.387
 RSZ  C21  C25   aromatic  1.394  0.020  1.394
 RSZ  C22  C23   single    1.530  0.020  1.530
 RSZ  C22  C24   single    1.537  0.020  1.537
 RSZ  C23  C26   single    1.524  0.020  1.524
 RSZ  C23  O42   single    1.410  0.020  1.410
 RSZ  C24  C25   single    1.503  0.020  1.503
 RSZ  C26  C28   single    1.513  0.020  1.513
 RSZ  C27  C29   aromatic  1.388  0.020  1.388
 RSZ  C27  C34   aromatic  1.393  0.020  1.393
 RSZ  C28  O43   double    1.221  0.020  1.221
 RSZ  C29  C30   aromatic  1.389  0.020  1.389
 RSZ  C30  C35   aromatic  1.388  0.020  1.388
 RSZ  C31  C32   single    1.524  0.020  1.524
 RSZ  C31  C33   single    1.542  0.020  1.542
 RSZ  C32  O44   double    1.221  0.020  1.221
 RSZ  C33  C34   single    1.501  0.020  1.501
 RSZ  C34  C36   aromatic  1.392  0.020  1.392
 RSZ  C35  C36   aromatic  1.389  0.020  1.389
 RSZ  C37  C38   single    1.456  0.020  1.456
 RSZ  C38  C39   triple    1.201  0.020  1.201
 RSZ  N01  HN01  single    0.868  0.020  1.013
 RSZ  N02  HN02  single    0.868  0.020  1.013
 RSZ  N03  HN03  single    0.868  0.020  1.013
 RSZ  N04  HN04  single    0.868  0.020  1.013
 RSZ  C06  H06   single    0.929  0.020  1.085
 RSZ  C07  H07   single    0.929  0.020  1.085
 RSZ  C08  H08   single    0.929  0.020  1.085
 RSZ  C09  H09   single    0.929  0.020  1.085
 RSZ  C11  H11   single    0.929  0.020  1.085
 RSZ  C13  H13   single    0.929  0.020  1.085
 RSZ  C14  H14   single    0.929  0.020  1.085
 RSZ  C15  H15   single    0.939  0.020  1.096
 RSZ  C17  H17   single    0.939  0.020  1.096
 RSZ  C18  H18   single    0.939  0.020  1.096
 RSZ  C18  H18A  single    0.939  0.020  1.096
 RSZ  C18  H18B  single    0.939  0.020  1.096
 RSZ  C19  H19   single    0.939  0.020  1.096
 RSZ  C19  H19A  single    0.939  0.020  1.096
 RSZ  C19  H19B  single    0.939  0.020  1.096
 RSZ  C20  H20   single    0.929  0.020  1.085
 RSZ  C21  H21   single    0.929  0.020  1.085
 RSZ  C22  H22   single    0.939  0.020  1.096
 RSZ  C23  H23   single    0.939  0.020  1.096
 RSZ  C24  H24   single    0.939  0.020  1.096
 RSZ  C24  H24A  single    0.939  0.020  1.096
 RSZ  C26  H26   single    0.939  0.020  1.096
 RSZ  C26  H26A  single    0.939  0.020  1.096
 RSZ  C27  H27   single    0.929  0.020  1.085
 RSZ  C29  H29   single    0.929  0.020  1.085
 RSZ  C30  H30   single    0.929  0.020  1.085
 RSZ  C31  H31   single    0.939  0.020  1.096
 RSZ  C33  H33   single    0.939  0.020  1.096
 RSZ  C33  H33A  single    0.939  0.020  1.096
 RSZ  C35  H35   single    0.929  0.020  1.085
 RSZ  C36  H36   single    0.929  0.020  1.085
 RSZ  C37  H37   single    0.939  0.020  1.096
 RSZ  C37  H37A  single    0.939  0.020  1.096
 RSZ  C39  H39   single    0.913  0.020  1.066
 RSZ  O42  HO42  single    0.832  0.020  0.971

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
 RSZ  N05   C10  C09   123.02  3.000
 RSZ  C09   C10  C12   119.57  3.000
 RSZ  N05   C10  C12   117.40  3.000
 RSZ  H06   C06  N05   116.66  3.000
 RSZ  H06   C06  C07   120.42  3.000
 RSZ  N05   C06  C07   122.91  3.000
 RSZ  H07   C07  C08   121.41  3.000
 RSZ  H07   C07  C06   120.18  3.000
 RSZ  C08   C07  C06   118.41  3.000
 RSZ  N01   C12  O40   124.76  3.000
 RSZ  O40   C12  C10   121.13  3.000
 RSZ  N01   C12  C10   114.11  3.000
 RSZ  H08   C08  C09   120.45  3.000
 RSZ  H08   C08  C07   120.67  3.000
 RSZ  C09   C08  C07   118.88  3.000
 RSZ  H09   C09  C08   121.21  3.000
 RSZ  H09   C09  C10   120.54  3.000
 RSZ  C08   C09  C10   118.25  3.000
 RSZ  C06   N05  C10   118.52  3.000
 RSZ  HN01  N01  C15   118.79  3.000
 RSZ  HN01  N01  C12   116.81  3.000
 RSZ  C15   N01  C12   123.62  3.000
 RSZ  H15   C15  C17   106.90  3.000
 RSZ  H15   C15  C16   109.55  3.000
 RSZ  C17   C15  C16   113.16  3.000
 RSZ  H15   C15  N01   107.27  3.000
 RSZ  C17   C15  N01   113.06  3.000
 RSZ  C16   C15  N01   106.74  3.000
 RSZ  N02   C16  O41   123.76  3.000
 RSZ  O41   C16  C15   121.01  3.000
 RSZ  N02   C16  C15   115.23  3.000
 RSZ  H17   C17  C19   107.82  3.000
 RSZ  H17   C17  C18   107.72  3.000
 RSZ  C19   C17  C18   111.40  3.000
 RSZ  H17   C17  C15   104.59  3.000
 RSZ  C19   C17  C15   110.61  3.000
 RSZ  C18   C17  C15   114.25  3.000
 RSZ  H18B  C18  H18A  107.34  3.000
 RSZ  H18B  C18  H18   108.17  3.000
 RSZ  H18A  C18  H18   107.40  3.000
 RSZ  H18B  C18  C17   112.00  3.000
 RSZ  H18A  C18  C17   109.56  3.000
 RSZ  H18   C18  C17   112.16  3.000
 RSZ  H19B  C19  H19A  107.62  3.000
 RSZ  H19B  C19  H19   107.15  3.000
 RSZ  H19A  C19  H19   107.88  3.000
 RSZ  H19B  C19  C17   110.50  3.000
 RSZ  H19A  C19  C17   111.63  3.000
 RSZ  H19   C19  C17   111.85  3.000
 RSZ  HN02  N02  C22   116.64  3.000
 RSZ  HN02  N02  C16   116.61  3.000
 RSZ  C22   N02  C16   122.78  3.000
 RSZ  H22   C22  C23   107.33  3.000
 RSZ  H22   C22  C24   108.35  3.000
 RSZ  C23   C22  C24   112.34  3.000
 RSZ  H22   C22  N02   107.10  3.000
 RSZ  C24   C22  N02   109.78  3.000
 RSZ  C23   C22  N02   111.71  3.000
 RSZ  H24A  C24  H24   107.01  3.000
 RSZ  H24A  C24  C25   110.75  3.000
 RSZ  H24   C24  C25   110.10  3.000
 RSZ  H24A  C24  C22   108.20  3.000
 RSZ  H24   C24  C22   109.56  3.000
 RSZ  C25   C24  C22   111.10  3.000
 RSZ  C21   C25  C11   118.39  3.000
 RSZ  C21   C25  C24   120.74  3.000
 RSZ  C11   C25  C24   120.76  3.000
 RSZ  H11   C11  C13   119.56  3.000
 RSZ  H11   C11  C25   119.42  3.000
 RSZ  C13   C11  C25   121.02  3.000
 RSZ  H21   C21  C20   119.49  3.000
 RSZ  H21   C21  C25   119.67  3.000
 RSZ  C20   C21  C25   120.83  3.000
 RSZ  H13   C13  C14   120.24  3.000
 RSZ  H13   C13  C11   119.73  3.000
 RSZ  C14   C13  C11   120.02  3.000
 RSZ  H20   C20  C14   119.97  3.000
 RSZ  H20   C20  C21   119.82  3.000
 RSZ  C14   C20  C21   120.21  3.000
 RSZ  H14   C14  C20   120.19  3.000
 RSZ  H14   C14  C13   120.29  3.000
 RSZ  C20   C14  C13   119.52  3.000
 RSZ  H23   C23  C26   108.43  3.000
 RSZ  H23   C23  O42   105.91  3.000
 RSZ  C26   C23  O42   111.18  3.000
 RSZ  H23   C23  C22   106.90  3.000
 RSZ  O42   C23  C22   112.53  3.000
 RSZ  C26   C23  C22   111.55  3.000
 RSZ  HO42  O42  C23   109.19  3.000
 RSZ  H26A  C26  H26   106.46  3.000
 RSZ  H26A  C26  C28   107.43  3.000
 RSZ  H26   C26  C28   111.99  3.000
 RSZ  H26A  C26  C23   109.60  3.000
 RSZ  H26   C26  C23   110.31  3.000
 RSZ  C28   C26  C23   110.89  3.000
 RSZ  N04   C28  O43   123.48  3.000
 RSZ  O43   C28  C26   121.27  3.000
 RSZ  N04   C28  C26   115.25  3.000
 RSZ  HN04  N04  C31   116.94  3.000
 RSZ  HN04  N04  C28   118.96  3.000
 RSZ  C31   N04  C28   123.78  3.000
 RSZ  H31   C31  C33   109.02  3.000
 RSZ  H31   C31  C32   110.30  3.000
 RSZ  C33   C31  C32   109.06  3.000
 RSZ  H31   C31  N04   107.59  3.000
 RSZ  C33   C31  N04   111.10  3.000
 RSZ  C32   C31  N04   109.76  3.000
 RSZ  N03   C32  O44   123.32  3.000
 RSZ  O44   C32  C31   121.66  3.000
 RSZ  N03   C32  C31   114.95  3.000
 RSZ  H33A  C33  H33   107.01  3.000
 RSZ  H33A  C33  C34   110.30  3.000
 RSZ  H33   C33  C34   110.56  3.000
 RSZ  H33A  C33  C31   108.83  3.000
 RSZ  H33   C33  C31   108.72  3.000
 RSZ  C34   C33  C31   111.29  3.000
 RSZ  C36   C34  C27   118.66  3.000
 RSZ  C36   C34  C33   120.70  3.000
 RSZ  C27   C34  C33   120.60  3.000
 RSZ  H27   C27  C29   119.60  3.000
 RSZ  H27   C27  C34   119.62  3.000
 RSZ  C29   C27  C34   120.78  3.000
 RSZ  H36   C36  C35   119.70  3.000
 RSZ  H36   C36  C34   119.52  3.000
 RSZ  C35   C36  C34   120.77  3.000
 RSZ  H29   C29  C30   120.09  3.000
 RSZ  H29   C29  C27   119.81  3.000
 RSZ  C30   C29  C27   120.10  3.000
 RSZ  H35   C35  C30   120.13  3.000
 RSZ  H35   C35  C36   119.79  3.000
 RSZ  C30   C35  C36   120.08  3.000
 RSZ  H30   C30  C35   120.20  3.000
 RSZ  H30   C30  C29   120.20  3.000
 RSZ  C35   C30  C29   119.60  3.000
 RSZ  HN03  N03  C37   118.48  3.000
 RSZ  HN03  N03  C32   119.78  3.000
 RSZ  C37   N03  C32   121.65  3.000
 RSZ  H37A  C37  H37   106.75  3.000
 RSZ  H37A  C37  C38   109.41  3.000
 RSZ  H37   C37  C38   109.29  3.000
 RSZ  H37A  C37  N03   109.84  3.000
 RSZ  H37   C37  N03   110.91  3.000
 RSZ  C38   C37  N03   110.55  3.000
 RSZ  C39   C38  C37   180.00  3.000
 RSZ  H39   C39  C38   180.00  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
 RSZ  CONST_01  C07   C06  N05  C10     0.00   0.0  0
 RSZ  CONST_02  C07   C08  C09  C10     0.00   0.0  0
 RSZ  CONST_03  C09   C10  N05  C06     0.00   0.0  0
 RSZ  CONST_04  C09   C08  C07  C06     0.00   0.0  0
 RSZ  CONST_05  N05   C06  C07  C08     0.00   0.0  0
 RSZ  CONST_06  N05   C10  C09  C08     0.00   0.0  0
 RSZ  CONST_07  C14   C13  C11  C25     0.00   0.0  0
 RSZ  CONST_08  C14   C20  C21  C25     0.00   0.0  0
 RSZ  CONST_09  C20   C14  C13  C11     0.00   0.0  0
 RSZ  CONST_10  C20   C21  C25  C11     0.00   0.0  0
 RSZ  CONST_11  C13   C14  C20  C21     0.00   0.0  0
 RSZ  CONST_12  C13   C11  C25  C21     0.00   0.0  0
 RSZ  CONST_13  C30   C29  C27  C34     0.00   0.0  0
 RSZ  CONST_14  C30   C35  C36  C34     0.00   0.0  0
 RSZ  CONST_15  C35   C30  C29  C27     0.00   0.0  0
 RSZ  CONST_16  C35   C36  C34  C27     0.00   0.0  0
 RSZ  CONST_17  C29   C27  C34  C36     0.00   0.0  0
 RSZ  CONST_18  C29   C30  C35  C36     0.00   0.0  0
 RSZ  CONST_19  C12   C10  N05  C06   180.00   0.0  0
 RSZ  CONST_20  C08   C09  C10  C12   180.00   0.0  0
 RSZ  CONST_21  C13   C11  C25  C24   180.00   0.0  0
 RSZ  CONST_22  C20   C21  C25  C24   180.00   0.0  0
 RSZ  CONST_23  C29   C27  C34  C33   180.00   0.0  0
 RSZ  CONST_24  C35   C36  C34  C33   180.00   0.0  0
 RSZ  CONST_25  H06   C06  N05  C10   180.00   0.0  0
 RSZ  CONST_26  H08   C08  C09  C10   180.00   0.0  0
 RSZ  CONST_27  H09   C09  C08  C07   180.00   0.0  0
 RSZ  CONST_28  H07   C07  C08  C09   180.00   0.0  0
 RSZ  CONST_29  H13   C13  C11  C25   180.00   0.0  0
 RSZ  CONST_30  H20   C20  C21  C25   180.00   0.0  0
 RSZ  CONST_31  H14   C14  C13  C11   180.00   0.0  0
 RSZ  CONST_32  H21   C21  C25  C11   180.00   0.0  0
 RSZ  CONST_33  H11   C11  C25  C21   180.00   0.0  0
 RSZ  CONST_34  H29   C29  C27  C34   180.00   0.0  0
 RSZ  CONST_35  H35   C35  C36  C34   180.00   0.0  0
 RSZ  CONST_36  H30   C30  C29  C27   180.00   0.0  0
 RSZ  CONST_37  H36   C36  C34  C27   180.00   0.0  0
 RSZ  CONST_38  H27   C27  C34  C36   180.00   0.0  0
 RSZ  CONST_39  C15   N01  C12  C10   180.00   0.0  0
 RSZ  CONST_40  HN01  N01  C12  C10     0.00   0.0  0
 RSZ  CONST_41  C15   N01  C12  O40     0.00   0.0  0
 RSZ  CONST_44  C31   N04  C28  C26   180.00   0.0  0
 RSZ  CONST_45  C31   N04  C28  O43     0.00   0.0  0
 RSZ  CONST_46  C37   N03  C32  C31   180.00   0.0  0
 RSZ  CONST_47  C37   N03  C32  O44     0.00   0.0  0
 RSZ  CONST_48  HN02  N02  C16  C15     0.00   0.0  0
 RSZ  CONST_49  HN04  N04  C28  C26     0.00   0.0  0
 RSZ  CONST_50  HN03  N03  C32  C31     0.00   0.0  0
 RSZ  Var_01    N01   C12  C10  C09  -176.08  30.0  2
 RSZ  Var_02    C11   C25  C24  C22   101.96  30.0  2
 RSZ  Var_03    C27   C34  C33  C31    84.19  30.0  2
 RSZ  Var_04    N04   C28  C26  C23   124.65  30.0  3
 RSZ  Var_05    C38   C37  N03  C32   170.03  30.0  3
 RSZ  Var_06    H18   C18  C17  C15    69.35  30.0  3
 RSZ  Var_07    H19   C19  C17  C15   -69.49  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
 RSZ  chir_01  C15  N01  C16  C17  positiv
 RSZ  chir_02  C22  N02  C23  C24  positiv
 RSZ  chir_03  C23  O42  C22  C26  positiv
 RSZ  chir_04  C31  N04  C32  C33  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
 RSZ  plan-1  C10   0.020
 RSZ  plan-1  C06   0.020
 RSZ  plan-1  C07   0.020
 RSZ  plan-1  C12   0.020
 RSZ  plan-1  C08   0.020
 RSZ  plan-1  C09   0.020
 RSZ  plan-1  N05   0.020
 RSZ  plan-1  H06   0.020
 RSZ  plan-1  H07   0.020
 RSZ  plan-1  H08   0.020
 RSZ  plan-1  H09   0.020
 RSZ  plan-2  C24   0.020
 RSZ  plan-2  C25   0.020
 RSZ  plan-2  C11   0.020
 RSZ  plan-2  C21   0.020
 RSZ  plan-2  C13   0.020
 RSZ  plan-2  C20   0.020
 RSZ  plan-2  C14   0.020
 RSZ  plan-2  H11   0.020
 RSZ  plan-2  H21   0.020
 RSZ  plan-2  H13   0.020
 RSZ  plan-2  H20   0.020
 RSZ  plan-2  H14   0.020
 RSZ  plan-3  C33   0.020
 RSZ  plan-3  C34   0.020
 RSZ  plan-3  C27   0.020
 RSZ  plan-3  C36   0.020
 RSZ  plan-3  C29   0.020
 RSZ  plan-3  C35   0.020
 RSZ  plan-3  C30   0.020
 RSZ  plan-3  H27   0.020
 RSZ  plan-3  H36   0.020
 RSZ  plan-3  H29   0.020
 RSZ  plan-3  H35   0.020
 RSZ  plan-3  H30   0.020
 RSZ  plan-4  C10   0.020
 RSZ  plan-4  C12   0.020
 RSZ  plan-4  O40   0.020
 RSZ  plan-4  N01   0.020
 RSZ  plan-4  C15   0.020
 RSZ  plan-4  HN01  0.020
 RSZ  plan-5  C15   0.020
 RSZ  plan-5  C16   0.020
 RSZ  plan-5  O41   0.020
 RSZ  plan-5  N02   0.020
 RSZ  plan-5  C22   0.020
 RSZ  plan-5  HN02  0.020
 RSZ  plan-6  C26   0.020
 RSZ  plan-6  C28   0.020
 RSZ  plan-6  O43   0.020
 RSZ  plan-6  N04   0.020
 RSZ  plan-6  C31   0.020
 RSZ  plan-6  HN04  0.020
 RSZ  plan-7  C31   0.020
 RSZ  plan-7  C32   0.020
 RSZ  plan-7  O44   0.020
 RSZ  plan-7  N03   0.020
 RSZ  plan-7  C37   0.020
 RSZ  plan-7  HN03  0.020

