# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:28:40 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC
#
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
 2RZ  2RZ  N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide  ligand  73  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2RZ
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
 2RZ  C1   C  CR16  0  -0.280    2.9739   2.5833   2.0248
 2RZ  C2   C  CR16  0  -0.243    1.7461   2.9585   2.5562
 2RZ  C3   C  CR16  0  -0.288    0.7163   2.0337   2.6506
 2RZ  C7   C  CH1   0  -0.209   -1.1022  -0.0916   0.9586
 2RZ  C9   C  C     0   0.571   -2.2153  -1.1343   0.9589
 2RZ  C12  C  CR16  0  -0.316    2.1391   0.3498   1.7201
 2RZ  C13  C  CH2   0  -0.392   -4.4770  -1.6090   1.8289
 2RZ  C14  C  CR6   0   0.119   -5.6075  -1.1788   0.9300
 2RZ  C15  C  CR16  0  -0.426   -5.4773  -1.3007  -0.4590
 2RZ  C16  C  CR6   0   0.331   -6.4874  -0.8898  -1.3084
 2RZ  C21  C  CR16  0  -0.372    5.9510   1.6960  -0.9447
 2RZ  C22  C  CR6   0   0.296    6.5724   0.7349  -0.1671
 2RZ  C24  C  CR16  0  -0.410    5.0583  -0.9250  -1.0580
 2RZ  C30  C  CH3   0  -0.436    8.0821   2.2839   0.7880
 2RZ  C31  C  CH2   0  -0.661    3.2704  -0.3257  -2.7259
 2RZ  C32  C  C     0   0.571    2.0401  -0.5218  -1.8659
 2RZ  C34  C  CR16  0  -0.374   -7.7997  -0.2259   0.6027
 2RZ  C35  C  CR6   0   0.301   -7.6729  -0.3412  -0.7693
 2RZ  C4   C  CR6   0   0.140    0.8981   0.7197   2.2312
 2RZ  C5   C  CR16  0  -0.214    3.1678   1.2744   1.6068
 2RZ  C6   C  CH2   0  -0.524   -0.2456  -0.2524   2.2360
 2RZ  N8   N  NH1   0  -0.656   -0.3029  -0.2402  -0.2251
 2RZ  N11  N  NH1   0  -0.620   -3.2980  -0.7831   1.6687
 2RZ  C17  C  CR16  0  -0.327   -6.7684  -0.6423   1.4473
 2RZ  C18  C  C     0   0.646    0.1697   0.8391  -0.8969
 2RZ  N19  N  N     0  -0.694   -0.3590   1.9941  -0.7999
 2RZ  N20  N  NH1   0  -0.712    1.2640   0.5903  -1.7453
 2RZ  C23  C  CR6   0   0.324    6.1125  -0.5991  -0.2233
 2RZ  C25  C  CR6   0   0.118    4.4369   0.0497  -1.8456
 2RZ  C26  C  CR16  0  -0.316    4.8864   1.3532  -1.7782
 2RZ  C29  C  CH3   0  -0.438    6.3255  -2.8123   0.5876
 2RZ  O33  O  O     0  -0.466    1.8131  -1.5814  -1.3073
 2RZ  O36  O  O2    0  -0.463   -8.6020   0.0310  -1.6695
 2RZ  O37  O  O2    0  -0.464   -6.4460  -0.9691  -2.6514
 2RZ  C38  C  CH3   0  -0.438   -5.2934  -1.5243  -3.2508
 2RZ  C39  C  CH3   0  -0.437   -9.8090   0.5842  -1.1869
 2RZ  H1   H  HCR6  0   0.245    3.7745   3.3071   1.9399
 2RZ  H2   H  HCR6  0   0.249    1.5875   3.9761   2.8907
 2RZ  H3   H  HCR6  0   0.241   -0.2437   2.3408   3.0502
 2RZ  H4   H  HCH1  0   0.290   -1.5356   0.9096   0.9503
 2RZ  H5   H  HCR6  0   0.240    2.3044  -0.6717   1.3992
 2RZ  H6   H  HCH2  0   0.271   -4.7940  -1.5599   2.8716
 2RZ  H7   H  HCH2  0   0.265   -4.1946  -2.6420   1.6275
 2RZ  H8   H  HCR6  0   0.273   -4.5674  -1.7279  -0.8600
 2RZ  H9   H  HCR6  0   0.281    6.2797   2.7259  -0.9191
 2RZ  H10  H  HCR6  0   0.276    4.7035  -1.9457  -1.1163
 2RZ  H11  H  HCH3  0   0.228    8.4453   2.6841  -0.1623
 2RZ  H12  H  HCH3  0   0.225    7.3113   2.9545   1.1783
 2RZ  H13  H  HCH3  0   0.260    8.9089   2.2519   1.4929
 2RZ  H14  H  HCH2  0   0.296    3.4647  -1.2610  -3.2515
 2RZ  H15  H  HCH2  0   0.287    3.1075   0.4479  -3.4776
 2RZ  H16  H  HCR6  0   0.280   -8.6954   0.1914   1.0419
 2RZ  H17  H  HCR6  0   0.252    4.1171   0.9709   1.1847
 2RZ  H18  H  HCH2  0   0.262   -0.8798  -0.1044   3.1129
 2RZ  H19  H  HCH2  0   0.259    0.1297  -1.2783   2.2811
 2RZ  H20  H  HNH1  0   0.402    0.2179  -1.1006  -0.3244
 2RZ  H21  H  HNH1  0   0.402   -3.3472   0.1552   2.0331
 2RZ  H22  H  HCR6  0   0.251   -6.8915  -0.5366   2.5182
 2RZ  H23  H  H     0   0.331    0.1265   2.6831  -1.3593
 2RZ  H24  H  HNH1  0   0.417    1.5528   1.3936  -2.2833
 2RZ  H25  H  HCR6  0   0.250    4.4187   2.1243  -2.3777
 2RZ  H26  H  HCH3  0   0.261    6.9581  -3.3337   1.3015
 2RZ  H27  H  HCH3  0   0.226    5.2850  -2.8952   0.9137
 2RZ  H28  H  HCH3  0   0.229    6.4261  -3.2930  -0.3893
 2RZ  H29  H  HCH3  0   0.226   -4.3945  -0.9442  -3.0242
 2RZ  H30  H  HCH3  0   0.228   -5.1304  -2.5603  -2.9410
 2RZ  H31  H  HCH3  0   0.261   -5.4619  -1.5019  -4.3246
 2RZ  H32  H  HCH3  0   0.227  -10.3514  -0.1147  -0.5443
 2RZ  H33  H  HCH3  0   0.227   -9.6411   1.5120  -0.6332
 2RZ  H34  H  HCH3  0   0.259  -10.4190   0.8045  -2.0595
 2RZ  O10  O  O     0  -0.494   -2.0859  -2.2086   0.3917
 2RZ  O27  O  O2    0  -0.462    7.6098   0.9586   0.6610
 2RZ  O28  O  O2    0  -0.464    6.7672  -1.4704   0.5660

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
 2RZ  C2   C3   aromatic  1.387  0.020  1.387
 2RZ  C2   C1   aromatic  1.390  0.020  1.390
 2RZ  C3   C4   aromatic  1.391  0.020  1.391
 2RZ  C1   C5   aromatic  1.388  0.020  1.388
 2RZ  N19  C18  double    1.274  0.020  1.274
 2RZ  N11  C13  single    1.448  0.020  1.448
 2RZ  N11  C9   single    1.341  0.020  1.341
 2RZ  C4   C6   single    1.501  0.020  1.501
 2RZ  C4   C12  aromatic  1.392  0.020  1.392
 2RZ  C5   C12  aromatic  1.388  0.020  1.388
 2RZ  C7   C6   single    1.546  0.020  1.546
 2RZ  C7   C9   single    1.525  0.020  1.525
 2RZ  C7   N8   single    1.436  0.020  1.436
 2RZ  C13  C14  single    1.507  0.020  1.507
 2RZ  C18  N8   single    1.356  0.020  1.356
 2RZ  C18  N20  single    1.407  0.020  1.407
 2RZ  C17  C14  aromatic  1.379  0.020  1.379
 2RZ  C17  C34  aromatic  1.397  0.020  1.397
 2RZ  C9   O10  double    1.222  0.020  1.222
 2RZ  C29  O28  single    1.413  0.020  1.413
 2RZ  C14  C15  aromatic  1.400  0.020  1.400
 2RZ  C34  C35  aromatic  1.383  0.020  1.383
 2RZ  N20  C32  single    1.361  0.020  1.361
 2RZ  C15  C16  aromatic  1.382  0.020  1.382
 2RZ  O28  C23  single    1.346  0.020  1.346
 2RZ  C35  C16  aromatic  1.413  0.020  1.413
 2RZ  C35  O36  single    1.346  0.020  1.346
 2RZ  C32  O33  double    1.219  0.020  1.219
 2RZ  C32  C31  single    1.514  0.020  1.514
 2RZ  C39  O36  single    1.413  0.020  1.413
 2RZ  C24  C23  aromatic  1.384  0.020  1.384
 2RZ  C24  C25  aromatic  1.399  0.020  1.399
 2RZ  C16  O37  single    1.346  0.020  1.346
 2RZ  C23  C22  aromatic  1.412  0.020  1.412
 2RZ  C31  C25  single    1.509  0.020  1.509
 2RZ  C25  C26  aromatic  1.380  0.020  1.380
 2RZ  O37  C38  single    1.413  0.020  1.413
 2RZ  C22  O27  single    1.346  0.020  1.346
 2RZ  C22  C21  aromatic  1.384  0.020  1.384
 2RZ  O27  C30  single    1.413  0.020  1.413
 2RZ  C26  C21  aromatic  1.395  0.020  1.395
 2RZ  C1   H1   single    0.930  0.020  1.080
 2RZ  C2   H2   single    0.930  0.020  1.080
 2RZ  C3   H3   single    0.930  0.020  1.080
 2RZ  C7   H4   single    0.970  0.020  1.090
 2RZ  C12  H5   single    0.930  0.020  1.080
 2RZ  C13  H6   single    0.970  0.020  1.090
 2RZ  C13  H7   single    0.970  0.020  1.090
 2RZ  C15  H8   single    0.930  0.020  1.080
 2RZ  C21  H9   single    0.930  0.020  1.080
 2RZ  C24  H10  single    0.930  0.020  1.080
 2RZ  C30  H11  single    0.970  0.020  1.090
 2RZ  C30  H12  single    0.970  0.020  1.090
 2RZ  C30  H13  single    0.970  0.020  1.090
 2RZ  C31  H14  single    0.970  0.020  1.090
 2RZ  C31  H15  single    0.970  0.020  1.090
 2RZ  C34  H16  single    0.930  0.020  1.080
 2RZ  C5   H17  single    0.930  0.020  1.080
 2RZ  C6   H18  single    0.970  0.020  1.090
 2RZ  C6   H19  single    0.970  0.020  1.090
 2RZ  N8   H20  single    0.890  0.020  1.040
 2RZ  N11  H21  single    0.860  0.020  1.020
 2RZ  C17  H22  single    0.930  0.020  1.080
 2RZ  N19  H23  single    0.890  0.020  1.040
 2RZ  N20  H24  single    0.860  0.020  1.020
 2RZ  C26  H25  single    0.930  0.020  1.080
 2RZ  C29  H26  single    0.970  0.020  1.090
 2RZ  C29  H27  single    0.970  0.020  1.090
 2RZ  C29  H28  single    0.970  0.020  1.090
 2RZ  C38  H29  single    0.970  0.020  1.090
 2RZ  C38  H30  single    0.970  0.020  1.090
 2RZ  C38  H31  single    0.970  0.020  1.090
 2RZ  C39  H32  single    0.970  0.020  1.090
 2RZ  C39  H33  single    0.970  0.020  1.090
 2RZ  C39  H34  single    0.970  0.020  1.090

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
 2RZ  H1   C1   C5   120.25  3.000
 2RZ  H1   C1   C2   120.19  3.000
 2RZ  C5   C1   C2   119.57  3.000
 2RZ  H2   C2   C3   119.78  3.000
 2RZ  H2   C2   C1   120.09  3.000
 2RZ  C3   C2   C1   120.12  3.000
 2RZ  H3   C3   C4   119.62  3.000
 2RZ  H3   C3   C2   119.57  3.000
 2RZ  C4   C3   C2   120.80  3.000
 2RZ  H4   C7   N8   108.05  3.000
 2RZ  H4   C7   C6   108.77  3.000
 2RZ  N8   C7   C6   111.21  3.000
 2RZ  H4   C7   C9   109.72  3.000
 2RZ  N8   C7   C9   109.61  3.000
 2RZ  C6   C7   C9   109.45  3.000
 2RZ  N11  C9   O10  124.15  3.000
 2RZ  O10  C9   C7   121.59  3.000
 2RZ  N11  C9   C7   114.21  3.000
 2RZ  H5   C12  C5   119.40  3.000
 2RZ  H5   C12  C4   119.69  3.000
 2RZ  C5   C12  C4   120.91  3.000
 2RZ  H7   C13  H6   107.14  3.000
 2RZ  H7   C13  N11  108.02  3.000
 2RZ  H6   C13  N11  108.45  3.000
 2RZ  H7   C13  C14  110.78  3.000
 2RZ  H6   C13  C14  109.83  3.000
 2RZ  N11  C13  C14  112.45  3.000
 2RZ  C17  C14  C15  118.95  3.000
 2RZ  C15  C14  C13  119.80  3.000
 2RZ  C17  C14  C13  121.24  3.000
 2RZ  H8   C15  C16  120.26  3.000
 2RZ  H8   C15  C14  118.69  3.000
 2RZ  C16  C15  C14  121.05  3.000
 2RZ  O37  C16  C35  115.42  3.000
 2RZ  O37  C16  C15  124.98  3.000
 2RZ  C35  C16  C15  119.60  3.000
 2RZ  H9   C21  C26  118.70  3.000
 2RZ  H9   C21  C22  120.78  3.000
 2RZ  C26  C21  C22  120.52  3.000
 2RZ  O27  C22  C23  115.63  3.000
 2RZ  O27  C22  C21  125.20  3.000
 2RZ  C23  C22  C21  119.18  3.000
 2RZ  H10  C24  C25  118.77  3.000
 2RZ  H10  C24  C23  120.29  3.000
 2RZ  C25  C24  C23  120.93  3.000
 2RZ  H13  C30  H12  108.83  3.000
 2RZ  H13  C30  H11  108.76  3.000
 2RZ  H12  C30  H11  108.66  3.000
 2RZ  H13  C30  O27  106.56  3.000
 2RZ  H12  C30  O27  111.82  3.000
 2RZ  H11  C30  O27  112.11  3.000
 2RZ  H15  C31  H14  107.62  3.000
 2RZ  H15  C31  C25  109.94  3.000
 2RZ  H14  C31  C25  110.91  3.000
 2RZ  H15  C31  C32  111.22  3.000
 2RZ  H14  C31  C32  107.91  3.000
 2RZ  C25  C31  C32  109.21  3.000
 2RZ  O33  C32  N20  124.28  3.000
 2RZ  O33  C32  C31  121.61  3.000
 2RZ  N20  C32  C31  114.06  3.000
 2RZ  H16  C34  C17  118.76  3.000
 2RZ  H16  C34  C35  120.75  3.000
 2RZ  C17  C34  C35  120.49  3.000
 2RZ  O36  C35  C34  125.25  3.000
 2RZ  O36  C35  C16  115.55  3.000
 2RZ  C34  C35  C16  119.20  3.000
 2RZ  C6   C4   C12  120.55  3.000
 2RZ  C12  C4   C3   118.56  3.000
 2RZ  C6   C4   C3   120.74  3.000
 2RZ  H17  C5   C12  119.68  3.000
 2RZ  H17  C5   C1   120.30  3.000
 2RZ  C12  C5   C1   120.02  3.000
 2RZ  H19  C6   H18  107.06  3.000
 2RZ  H19  C6   C4   110.26  3.000
 2RZ  H18  C6   C4   110.93  3.000
 2RZ  H19  C6   C7   108.77  3.000
 2RZ  H18  C6   C7   109.11  3.000
 2RZ  C4   C6   C7   110.61  3.000
 2RZ  H20  N8   C18  116.70  3.000
 2RZ  H20  N8   C7   117.12  3.000
 2RZ  C18  N8   C7   121.32  3.000
 2RZ  H21  N11  C13  116.82  3.000
 2RZ  H21  N11  C9   118.33  3.000
 2RZ  C13  N11  C9   124.48  3.000
 2RZ  H22  C17  C34  119.00  3.000
 2RZ  H22  C17  C14  120.29  3.000
 2RZ  C34  C17  C14  120.70  3.000
 2RZ  N20  C18  N19  121.94  3.000
 2RZ  N20  C18  N8   115.40  3.000
 2RZ  N19  C18  N8   122.63  3.000
 2RZ  H23  N19  C18  112.09  3.000
 2RZ  H24  N20  C18  113.79  3.000
 2RZ  H24  N20  C32  116.10  3.000
 2RZ  C18  N20  C32  129.88  3.000
 2RZ  O28  C23  C24  124.89  3.000
 2RZ  C24  C23  C22  119.65  3.000
 2RZ  O28  C23  C22  115.46  3.000
 2RZ  C26  C25  C31  121.01  3.000
 2RZ  C26  C25  C24  119.06  3.000
 2RZ  C31  C25  C24  119.91  3.000
 2RZ  H25  C26  C25  120.30  3.000
 2RZ  H25  C26  C21  119.04  3.000
 2RZ  C25  C26  C21  120.65  3.000
 2RZ  H28  C29  H27  108.70  3.000
 2RZ  H28  C29  H26  108.80  3.000
 2RZ  H27  C29  H26  108.75  3.000
 2RZ  H28  C29  O28  112.04  3.000
 2RZ  H27  C29  O28  111.96  3.000
 2RZ  H26  C29  O28  106.48  3.000
 2RZ  C39  O36  C35  118.01  3.000
 2RZ  C38  O37  C16  118.13  3.000
 2RZ  H31  C38  H30  108.81  3.000
 2RZ  H31  C38  H29  108.73  3.000
 2RZ  H30  C38  H29  108.75  3.000
 2RZ  H31  C38  O37  106.52  3.000
 2RZ  H30  C38  O37  111.94  3.000
 2RZ  H29  C38  O37  111.98  3.000
 2RZ  H34  C39  H33  108.70  3.000
 2RZ  H34  C39  H32  108.84  3.000
 2RZ  H33  C39  H32  108.72  3.000
 2RZ  H34  C39  O36  106.53  3.000
 2RZ  H33  C39  O36  111.96  3.000
 2RZ  H32  C39  O36  111.98  3.000
 2RZ  C30  O27  C22  117.96  3.000
 2RZ  C29  O28  C23  118.15  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
 2RZ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 2RZ  CONST_02  C4   C12  C5   C1      0.00   0.0  0
 2RZ  CONST_03  C12  C4   C3   C2      0.00   0.0  0
 2RZ  CONST_04  C12  C5   C1   C2      0.00   0.0  0
 2RZ  CONST_05  C5   C1   C2   C3      0.00   0.0  0
 2RZ  CONST_06  C5   C12  C4   C3      0.00   0.0  0
 2RZ  CONST_07  C35  C34  C17  C14     0.00   0.0  0
 2RZ  CONST_08  C35  C16  C15  C14     0.00   0.0  0
 2RZ  CONST_09  C34  C17  C14  C15     0.00   0.0  0
 2RZ  CONST_10  C34  C35  C16  C15     0.00   0.0  0
 2RZ  CONST_11  C17  C14  C15  C16     0.00   0.0  0
 2RZ  CONST_12  C17  C34  C35  C16     0.00   0.0  0
 2RZ  CONST_13  C24  C23  C22  C21     0.00   0.0  0
 2RZ  CONST_14  C24  C25  C26  C21     0.00   0.0  0
 2RZ  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 2RZ  CONST_16  C25  C26  C21  C22     0.00   0.0  0
 2RZ  CONST_17  C26  C25  C24  C23     0.00   0.0  0
 2RZ  CONST_18  C26  C21  C22  C23     0.00   0.0  0
 2RZ  CONST_19  C6   C4   C3   C2    180.00   0.0  0
 2RZ  CONST_20  C34  C17  C14  C13   180.00   0.0  0
 2RZ  CONST_21  C16  C15  C14  C13   180.00   0.0  0
 2RZ  CONST_22  O37  C16  C15  C14   180.00   0.0  0
 2RZ  CONST_23  O36  C35  C16  C15   180.00   0.0  0
 2RZ  CONST_24  O28  C23  C22  C21   180.00   0.0  0
 2RZ  CONST_25  C31  C25  C26  C21   180.00   0.0  0
 2RZ  CONST_26  O27  C22  C23  C24   180.00   0.0  0
 2RZ  CONST_27  C25  C24  C23  O28   180.00   0.0  0
 2RZ  CONST_28  C23  C24  C25  C31   180.00   0.0  0
 2RZ  CONST_29  O37  C16  C35  C34   180.00   0.0  0
 2RZ  CONST_30  C6   C4   C12  C5    180.00   0.0  0
 2RZ  CONST_31  O36  C35  C34  C17   180.00   0.0  0
 2RZ  CONST_32  O27  C22  C21  C26   180.00   0.0  0
 2RZ  CONST_33  H3   C3   C2   C1    180.00   0.0  0
 2RZ  CONST_34  H5   C12  C5   C1    180.00   0.0  0
 2RZ  CONST_35  H17  C5   C1   C2    180.00   0.0  0
 2RZ  CONST_36  H1   C1   C2   C3    180.00   0.0  0
 2RZ  CONST_37  H16  C34  C17  C14   180.00   0.0  0
 2RZ  CONST_38  H22  C17  C14  C15   180.00   0.0  0
 2RZ  CONST_39  H10  C24  C23  C22   180.00   0.0  0
 2RZ  CONST_40  H25  C26  C21  C22   180.00   0.0  0
 2RZ  CONST_41  H8   C15  C16  C35   180.00   0.0  0
 2RZ  CONST_42  H2   C2   C3   C4    180.00   0.0  0
 2RZ  CONST_43  H9   C21  C22  C23   180.00   0.0  0
 2RZ  CONST_44  C13  N11  C9   C7    180.00   0.0  0
 2RZ  CONST_45  O10  C9   N11  C13     0.00   0.0  0
 2RZ  CONST_46  C18  N20  C32  C31   180.00   0.0  0
 2RZ  CONST_47  O33  C32  N20  C18     0.00   0.0  0
 2RZ  CONST_50  N19  C18  N20  C32   180.00   0.0  0
 2RZ  CONST_51  N8   C18  N20  C32     0.00   0.0  0
 2RZ  CONST_52  H21  N11  C9   C7      0.00   0.0  0
 2RZ  CONST_53  H24  N20  C32  C31     0.00   0.0  0
 2RZ  CONST_54  H23  N19  C18  N8    180.00   0.0  0
 2RZ  CONST_55  H20  N8   C18  N19   180.00   0.0  0
 2RZ  Var_01    C7   C6   C4   C3     82.75  30.0  2
 2RZ  Var_02    N11  C13  C14  C15    66.05  30.0  2
 2RZ  Var_03    C32  C31  C25  C24    74.90  30.0  3
 2RZ  Var_04    C23  C22  O27  C30  -178.00  30.0  2
 2RZ  Var_05    C14  C13  N11  C9   -101.23  30.0  3
 2RZ  Var_06    C25  C31  C32  N20    93.43  30.0  3
 2RZ  Var_07    H29  C38  O37  C16   -61.59  30.0  3
 2RZ  Var_08    H11  C30  O27  C22   -61.20  30.0  3
 2RZ  Var_09    H32  C39  O36  C35   -60.50  30.0  3
 2RZ  Var_10    H26  C29  O28  C23  -178.21  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
 2RZ  chir_01  C7  C6  C9  N8  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
 2RZ  plan-1  C1   0.020
 2RZ  plan-1  C2   0.020
 2RZ  plan-1  C3   0.020
 2RZ  plan-1  C12  0.020
 2RZ  plan-1  C4   0.020
 2RZ  plan-1  C5   0.020
 2RZ  plan-1  C6   0.020
 2RZ  plan-1  H1   0.020
 2RZ  plan-1  H2   0.020
 2RZ  plan-1  H3   0.020
 2RZ  plan-1  H5   0.020
 2RZ  plan-1  H17  0.020
 2RZ  plan-2  C21  0.020
 2RZ  plan-2  C22  0.020
 2RZ  plan-2  C24  0.020
 2RZ  plan-2  C31  0.020
 2RZ  plan-2  C23  0.020
 2RZ  plan-2  C25  0.020
 2RZ  plan-2  C26  0.020
 2RZ  plan-2  H9   0.020
 2RZ  plan-2  H10  0.020
 2RZ  plan-2  H25  0.020
 2RZ  plan-2  O27  0.020
 2RZ  plan-2  O28  0.020
 2RZ  plan-3  C13  0.020
 2RZ  plan-3  C14  0.020
 2RZ  plan-3  C15  0.020
 2RZ  plan-3  C16  0.020
 2RZ  plan-3  C34  0.020
 2RZ  plan-3  C35  0.020
 2RZ  plan-3  C17  0.020
 2RZ  plan-3  O36  0.020
 2RZ  plan-3  O37  0.020
 2RZ  plan-3  H8   0.020
 2RZ  plan-3  H16  0.020
 2RZ  plan-3  H22  0.020
 2RZ  plan-4  C7   0.020
 2RZ  plan-4  C9   0.020
 2RZ  plan-4  C13  0.020
 2RZ  plan-4  N11  0.020
 2RZ  plan-4  H21  0.020
 2RZ  plan-4  O10  0.020
 2RZ  plan-5  C7   0.020
 2RZ  plan-5  C31  0.020
 2RZ  plan-5  C32  0.020
 2RZ  plan-5  N8   0.020
 2RZ  plan-5  C18  0.020
 2RZ  plan-5  N19  0.020
 2RZ  plan-5  N20  0.020
 2RZ  plan-5  O33  0.020
 2RZ  plan-5  H20  0.020
 2RZ  plan-5  H23  0.020
 2RZ  plan-5  H24  0.020

