# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:16:31 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3
#
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
 RNZ  RNZ  2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium  ligand  70  33  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RNZ
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
 RNZ  C10  C  CR16  0  -0.240  15.6923  42.1059  37.3463
 RNZ  C17  C  CT    0  -0.135  21.2597  37.0781  39.0109
 RNZ  C20  C  CH3   0  -0.637  20.1113  36.1999  39.5126
 RNZ  C21  C  CH1   0  -0.552  17.7995  41.0438  42.1434
 RNZ  C22  C  CR6   0   0.172  16.3065  40.8068  42.1685
 RNZ  C24  C  CR16  0  -0.254  14.0975  41.0936  41.2339
 RNZ  C26  C  CR16  0  -0.241  14.3624  39.9689  43.3356
 RNZ  C28  C  CR6   0   0.089  18.1873  42.3593  42.7854
 RNZ  C02  C  C     0   0.606  18.3674  40.8127  40.7383
 RNZ  C04  C  CH1   0  -0.117  19.8617  41.6831  38.9832
 RNZ  C05  C  CH2   0  -0.507  19.3433  42.8341  38.1039
 RNZ  C06  C  CR6   0   0.142  17.8438  42.9325  38.0813
 RNZ  C07  C  CR16  0  -0.317  17.1889  43.9565  38.7604
 RNZ  C08  C  CR16  0  -0.242  15.8039  44.0638  38.7292
 RNZ  C09  C  CR16  0  -0.273  15.0506  43.1386  38.0202
 RNZ  C11  C  CR16  0  -0.297  17.0763  42.0067  37.3765
 RNZ  C12  C  CH1   0   0.014  21.3875  41.7794  39.1314
 RNZ  C14  C  CH2   0  -0.323  22.0384  40.7439  40.0503
 RNZ  C16  C  CH2   0  -0.292  21.1204  38.4079  39.7528
 RNZ  C18  C  CH3   0  -0.657  21.1189  37.2832  37.5020
 RNZ  C19  C  CH3   0  -0.658  22.5910  36.3975  39.3313
 RNZ  C23  C  CR16  0  -0.293  15.4711  41.2726  41.1564
 RNZ  C25  C  CR16  0  -0.264  13.5370  40.4404  42.3240
 RNZ  C27  C  CR16  0  -0.301  15.7367  40.1522  43.2559
 RNZ  C29  C  CR16  0  -0.273  17.5244  43.5497  42.4894
 RNZ  C30  C  CR16  0  -0.235  17.9304  44.7465  43.0618
 RNZ  C31  C  CR16  0  -0.263  19.0007  44.7730  43.9465
 RNZ  C32  C  CR16  0  -0.240  19.6640  43.5935  44.2529
 RNZ  C33  C  CR16  0  -0.291  19.2591  42.3978  43.6744
 RNZ  N03  N  NH1   0  -0.651  19.2516  41.7204  40.2911
 RNZ  N15  N  NT2   1  -0.682  22.1670  39.4070  39.3943
 RNZ  O01  O  O     0  -0.479  18.0502  39.8125  40.1136
 RNZ  O13  O  OH1   0  -0.653  21.9435  41.6918  37.8423
 RNZ  H1   H  HCR6  0   0.253  15.1127  41.3788  36.7918
 RNZ  H2   H  HCH3  0   0.234  20.1802  36.0320  40.5891
 RNZ  H3   H  HCH3  0   0.234  19.1406  36.6529  39.3028
 RNZ  H4   H  HCH3  0   0.240  20.1401  35.2273  39.0203
 RNZ  H5   H  HCH1  0   0.312  18.2633  40.2498  42.7404
 RNZ  H6   H  HCR6  0   0.250  13.4657  41.4635  40.4362
 RNZ  H7   H  HCR6  0   0.254  13.9378  39.4543  44.1880
 RNZ  H8   H  HCH1  0   0.276  19.5870  40.7346  38.5179
 RNZ  H9   H  HCH2  0   0.268  19.7214  42.6946  37.0904
 RNZ  H10  H  HCH2  0   0.250  19.7639  43.7758  38.4698
 RNZ  H11  H  HCR6  0   0.248  17.7695  44.6849  39.3147
 RNZ  H12  H  HCR6  0   0.254  15.3152  44.8701  39.2613
 RNZ  H13  H  HCR6  0   0.252  13.9714  43.2183  37.9951
 RNZ  H14  H  HCR6  0   0.247  17.5672  41.2045  36.8370
 RNZ  H15  H  HCH1  0   0.263  21.6045  42.7516  39.5952
 RNZ  H16  H  HCH2  0   0.310  23.0508  41.0716  40.2807
 RNZ  H17  H  HCH2  0   0.297  21.5070  40.6257  40.9924
 RNZ  H18  H  HCH2  0   0.294  21.1952  38.2619  40.8308
 RNZ  H19  H  HCH2  0   0.303  20.1536  38.8559  39.5349
 RNZ  H20  H  HCH3  0   0.247  21.1116  36.3203  36.9891
 RNZ  H21  H  HCH3  0   0.239  20.1874  37.7968  37.2552
 RNZ  H22  H  HCH3  0   0.231  21.9458  37.8565  37.0763
 RNZ  H23  H  HCH3  0   0.238  22.7282  36.2773  40.4076
 RNZ  H24  H  HCH3  0   0.246  22.6198  35.4052  38.8798
 RNZ  H25  H  HCH3  0   0.231  23.4497  36.9456  38.9370
 RNZ  H26  H  HCR6  0   0.266  15.8844  41.7814  40.2938
 RNZ  H27  H  HCR6  0   0.254  12.4658  40.2973  42.3827
 RNZ  H28  H  HCR6  0   0.251  16.3731  39.7792  44.0503
 RNZ  H29  H  HCR6  0   0.263  16.6831  43.5519  41.8078
 RNZ  H30  H  HCR6  0   0.257  17.4058  45.6614  42.8180
 RNZ  H31  H  HCR6  0   0.257  19.3135  45.7070  44.3950
 RNZ  H32  H  HCR6  0   0.257  20.4968  43.6008  44.9442
 RNZ  H33  H  HCR6  0   0.256  19.7852  41.4816  43.9163
 RNZ  H34  H  HNH1  0   0.415  19.3958  42.5541  40.8429
 RNZ  H35  H  HNT2  0   0.472  23.0843  39.0230  39.6249
 RNZ  H36  H  HNT2  0   0.457  22.1907  39.5634  38.3809
 RNZ  H37  H  HOH1  0   0.470  22.8134  42.1067  37.8397

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
 RNZ  O13  C12  single    1.407  0.020  1.407
 RNZ  C11  C10  aromatic  1.388  0.020  1.388
 RNZ  C11  C06  aromatic  1.394  0.020  1.394
 RNZ  C10  C09  aromatic  1.390  0.020  1.390
 RNZ  C05  C06  single    1.503  0.020  1.503
 RNZ  C05  C04  single    1.538  0.020  1.538
 RNZ  C06  C07  aromatic  1.392  0.020  1.392
 RNZ  C12  C04  single    1.536  0.020  1.536
 RNZ  C12  C14  single    1.530  0.020  1.530
 RNZ  C04  N03  single    1.444  0.020  1.444
 RNZ  C18  C17  single    1.529  0.020  1.529
 RNZ  C09  C08  aromatic  1.388  0.020  1.388
 RNZ  N15  C16  single    1.491  0.020  1.491
 RNZ  N15  C14  single    1.495  0.020  1.495
 RNZ  C07  C08  aromatic  1.389  0.020  1.389
 RNZ  C16  C17  single    1.529  0.020  1.529
 RNZ  O01  C02  double    1.221  0.020  1.221
 RNZ  C17  C20  single    1.530  0.020  1.530
 RNZ  C17  C19  single    1.529  0.020  1.529
 RNZ  N03  C02  single    1.344  0.020  1.344
 RNZ  C02  C21  single    1.533  0.020  1.533
 RNZ  C23  C24  aromatic  1.387  0.020  1.387
 RNZ  C23  C22  aromatic  1.392  0.020  1.392
 RNZ  C24  C25  aromatic  1.389  0.020  1.389
 RNZ  C22  C21  single    1.512  0.020  1.512
 RNZ  C22  C27  aromatic  1.391  0.020  1.391
 RNZ  C21  C28  single    1.514  0.020  1.514
 RNZ  C25  C26  aromatic  1.388  0.020  1.388
 RNZ  C29  C28  aromatic  1.394  0.020  1.394
 RNZ  C29  C30  aromatic  1.387  0.020  1.387
 RNZ  C27  C26  aromatic  1.389  0.020  1.389
 RNZ  C28  C33  aromatic  1.393  0.020  1.393
 RNZ  C30  C31  aromatic  1.389  0.020  1.389
 RNZ  C33  C32  aromatic  1.389  0.020  1.389
 RNZ  C31  C32  aromatic  1.388  0.020  1.388
 RNZ  C10  H1   single    0.930  0.020  1.080
 RNZ  C20  H2   single    0.970  0.020  1.090
 RNZ  C20  H3   single    0.970  0.020  1.090
 RNZ  C20  H4   single    0.970  0.020  1.090
 RNZ  C21  H5   single    0.970  0.020  1.090
 RNZ  C24  H6   single    0.930  0.020  1.080
 RNZ  C26  H7   single    0.930  0.020  1.080
 RNZ  C04  H8   single    0.970  0.020  1.090
 RNZ  C05  H9   single    0.970  0.020  1.090
 RNZ  C05  H10  single    0.970  0.020  1.090
 RNZ  C07  H11  single    0.930  0.020  1.080
 RNZ  C08  H12  single    0.930  0.020  1.080
 RNZ  C09  H13  single    0.930  0.020  1.080
 RNZ  C11  H14  single    0.930  0.020  1.080
 RNZ  C12  H15  single    0.970  0.020  1.090
 RNZ  C14  H16  single    0.970  0.020  1.090
 RNZ  C14  H17  single    0.970  0.020  1.090
 RNZ  C16  H18  single    0.970  0.020  1.090
 RNZ  C16  H19  single    0.970  0.020  1.090
 RNZ  C18  H20  single    0.970  0.020  1.090
 RNZ  C18  H21  single    0.970  0.020  1.090
 RNZ  C18  H22  single    0.970  0.020  1.090
 RNZ  C19  H23  single    0.970  0.020  1.090
 RNZ  C19  H24  single    0.970  0.020  1.090
 RNZ  C19  H25  single    0.970  0.020  1.090
 RNZ  C23  H26  single    0.930  0.020  1.080
 RNZ  C25  H27  single    0.930  0.020  1.080
 RNZ  C27  H28  single    0.930  0.020  1.080
 RNZ  C29  H29  single    0.930  0.020  1.080
 RNZ  C30  H30  single    0.930  0.020  1.080
 RNZ  C31  H31  single    0.930  0.020  1.080
 RNZ  C32  H32  single    0.930  0.020  1.080
 RNZ  C33  H33  single    0.930  0.020  1.080
 RNZ  N03  H34  single    0.860  0.020  1.020
 RNZ  N15  H35  single    0.890  0.020  1.040
 RNZ  N15  H36  single    0.890  0.020  1.040
 RNZ  O13  H37  single    0.850  0.020  0.980

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
 RNZ  H1   C10  C11  119.81  3.000
 RNZ  H1   C10  C09  120.01  3.000
 RNZ  C11  C10  C09  120.18  3.000
 RNZ  C19  C17  C18  110.28  3.000
 RNZ  C19  C17  C16  111.39  3.000
 RNZ  C18  C17  C16  110.71  3.000
 RNZ  C19  C17  C20  109.23  3.000
 RNZ  C16  C17  C20  105.76  3.000
 RNZ  C18  C17  C20  109.35  3.000
 RNZ  H4   C20  H3   107.87  3.000
 RNZ  H4   C20  H2   107.84  3.000
 RNZ  H3   C20  H2   108.03  3.000
 RNZ  H4   C20  C17  110.12  3.000
 RNZ  H3   C20  C17  111.48  3.000
 RNZ  H2   C20  C17  111.36  3.000
 RNZ  H5   C21  C02  103.48  3.000
 RNZ  H5   C21  C28  106.86  3.000
 RNZ  C02  C21  C28  115.13  3.000
 RNZ  H5   C21  C22  107.16  3.000
 RNZ  C28  C21  C22  112.46  3.000
 RNZ  C02  C21  C22  110.94  3.000
 RNZ  C27  C22  C23  118.67  3.000
 RNZ  C27  C22  C21  119.42  3.000
 RNZ  C23  C22  C21  121.86  3.000
 RNZ  H6   C24  C25  120.22  3.000
 RNZ  H6   C24  C23  119.51  3.000
 RNZ  C25  C24  C23  120.27  3.000
 RNZ  H7   C26  C27  119.74  3.000
 RNZ  H7   C26  C25  120.14  3.000
 RNZ  C27  C26  C25  120.12  3.000
 RNZ  C33  C28  C29  118.53  3.000
 RNZ  C33  C28  C21  119.45  3.000
 RNZ  C29  C28  C21  122.00  3.000
 RNZ  O01  C02  N03  123.64  3.000
 RNZ  N03  C02  C21  116.55  3.000
 RNZ  O01  C02  C21  119.74  3.000
 RNZ  H8   C04  N03  107.59  3.000
 RNZ  H8   C04  C12  110.22  3.000
 RNZ  N03  C04  C12  109.31  3.000
 RNZ  H8   C04  C05  108.77  3.000
 RNZ  N03  C04  C05  110.86  3.000
 RNZ  C12  C04  C05  110.06  3.000
 RNZ  H10  C05  H9   106.71  3.000
 RNZ  H10  C05  C06  109.40  3.000
 RNZ  H9   C05  C06  109.89  3.000
 RNZ  H10  C05  C04  108.86  3.000
 RNZ  H9   C05  C04  108.58  3.000
 RNZ  C06  C05  C04  113.19  3.000
 RNZ  C11  C06  C07  118.43  3.000
 RNZ  C07  C06  C05  120.67  3.000
 RNZ  C11  C06  C05  120.90  3.000
 RNZ  H11  C07  C08  119.57  3.000
 RNZ  H11  C07  C06  119.45  3.000
 RNZ  C08  C07  C06  120.98  3.000
 RNZ  H12  C08  C09  120.17  3.000
 RNZ  H12  C08  C07  119.77  3.000
 RNZ  C09  C08  C07  120.07  3.000
 RNZ  H13  C09  C08  120.26  3.000
 RNZ  H13  C09  C10  120.24  3.000
 RNZ  C08  C09  C10  119.50  3.000
 RNZ  H14  C11  C06  119.58  3.000
 RNZ  H14  C11  C10  119.57  3.000
 RNZ  C06  C11  C10  120.84  3.000
 RNZ  H15  C12  O13  111.34  3.000
 RNZ  H15  C12  C14  105.15  3.000
 RNZ  O13  C12  C14  109.89  3.000
 RNZ  H15  C12  C04  107.00  3.000
 RNZ  C14  C12  C04  115.99  3.000
 RNZ  O13  C12  C04  107.47  3.000
 RNZ  H17  C14  H16  107.67  3.000
 RNZ  H17  C14  N15  108.96  3.000
 RNZ  H16  C14  N15  106.38  3.000
 RNZ  H17  C14  C12  112.69  3.000
 RNZ  H16  C14  C12  108.60  3.000
 RNZ  N15  C14  C12  112.24  3.000
 RNZ  H19  C16  H18  108.32  3.000
 RNZ  H19  C16  N15  107.45  3.000
 RNZ  H18  C16  N15  106.21  3.000
 RNZ  H19  C16  C17  110.00  3.000
 RNZ  H18  C16  C17  110.92  3.000
 RNZ  N15  C16  C17  113.72  3.000
 RNZ  H22  C18  H21  108.10  3.000
 RNZ  H22  C18  H20  106.56  3.000
 RNZ  H21  C18  H20  107.65  3.000
 RNZ  H22  C18  C17  112.65  3.000
 RNZ  H21  C18  C17  111.39  3.000
 RNZ  H20  C18  C17  110.25  3.000
 RNZ  H25  C19  H24  106.64  3.000
 RNZ  H25  C19  H23  108.20  3.000
 RNZ  H24  C19  H23  107.74  3.000
 RNZ  H25  C19  C17  112.67  3.000
 RNZ  H24  C19  C17  109.95  3.000
 RNZ  H23  C19  C17  111.41  3.000
 RNZ  H26  C23  C24  118.86  3.000
 RNZ  H26  C23  C22  120.46  3.000
 RNZ  C24  C23  C22  120.68  3.000
 RNZ  H27  C25  C26  120.27  3.000
 RNZ  H27  C25  C24  120.27  3.000
 RNZ  C26  C25  C24  119.45  3.000
 RNZ  H28  C27  C26  119.57  3.000
 RNZ  H28  C27  C22  119.62  3.000
 RNZ  C26  C27  C22  120.81  3.000
 RNZ  H29  C29  C30  119.03  3.000
 RNZ  H29  C29  C28  120.32  3.000
 RNZ  C30  C29  C28  120.65  3.000
 RNZ  H30  C30  C31  120.06  3.000
 RNZ  H30  C30  C29  119.63  3.000
 RNZ  C31  C30  C29  120.32  3.000
 RNZ  H31  C31  C32  120.26  3.000
 RNZ  H31  C31  C30  120.21  3.000
 RNZ  C32  C31  C30  119.53  3.000
 RNZ  H32  C32  C33  119.75  3.000
 RNZ  H32  C32  C31  120.21  3.000
 RNZ  C33  C32  C31  120.04  3.000
 RNZ  H33  C33  C32  119.56  3.000
 RNZ  H33  C33  C28  119.50  3.000
 RNZ  C32  C33  C28  120.93  3.000
 RNZ  H34  N03  C04  117.13  3.000
 RNZ  H34  N03  C02  118.01  3.000
 RNZ  C04  N03  C02  124.20  3.000
 RNZ  H36  N15  H35  105.06  3.000
 RNZ  H36  N15  C16  110.85  3.000
 RNZ  H35  N15  C16  108.93  3.000
 RNZ  H36  N15  C14  107.41  3.000
 RNZ  H35  N15  C14  108.34  3.000
 RNZ  C16  N15  C14  115.69  3.000
 RNZ  H37  O13  C12  109.41  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
 RNZ  CONST_01  C07  C06  C11  C10    0.00   0.0  0
 RNZ  CONST_02  C07  C08  C09  C10    0.00   0.0  0
 RNZ  CONST_03  C25  C24  C23  C22    0.00   0.0  0
 RNZ  CONST_04  C25  C26  C27  C22    0.00   0.0  0
 RNZ  CONST_05  C27  C22  C23  C24    0.00   0.0  0
 RNZ  CONST_06  C27  C26  C25  C24    0.00   0.0  0
 RNZ  CONST_07  C23  C24  C25  C26    0.00   0.0  0
 RNZ  CONST_08  C23  C22  C27  C26    0.00   0.0  0
 RNZ  CONST_09  C31  C30  C29  C28    0.00   0.0  0
 RNZ  CONST_10  C31  C32  C33  C28    0.00   0.0  0
 RNZ  CONST_11  C09  C10  C11  C06    0.00   0.0  0
 RNZ  CONST_12  C09  C08  C07  C06    0.00   0.0  0
 RNZ  CONST_13  C11  C10  C09  C08    0.00   0.0  0
 RNZ  CONST_14  C11  C06  C07  C08    0.00   0.0  0
 RNZ  CONST_15  C32  C33  C28  C29    0.00   0.0  0
 RNZ  CONST_16  C32  C31  C30  C29    0.00   0.0  0
 RNZ  CONST_17  C33  C28  C29  C30    0.00   0.0  0
 RNZ  CONST_18  C33  C32  C31  C30    0.00   0.0  0
 RNZ  CONST_19  C05  C06  C11  C10  180.00   0.0  0
 RNZ  CONST_20  C24  C23  C22  C21  180.00   0.0  0
 RNZ  CONST_21  C26  C27  C22  C21  180.00   0.0  0
 RNZ  CONST_22  C30  C29  C28  C21  180.00   0.0  0
 RNZ  CONST_23  C32  C33  C28  C21  180.00   0.0  0
 RNZ  CONST_24  C08  C07  C06  C05  180.00   0.0  0
 RNZ  CONST_25  H12  C08  C09  C10  180.00   0.0  0
 RNZ  CONST_26  H6   C24  C23  C22  180.00   0.0  0
 RNZ  CONST_27  H7   C26  C27  C22  180.00   0.0  0
 RNZ  CONST_28  H30  C30  C29  C28  180.00   0.0  0
 RNZ  CONST_29  H32  C32  C33  C28  180.00   0.0  0
 RNZ  CONST_30  H1   C10  C11  C06  180.00   0.0  0
 RNZ  CONST_31  H14  C11  C06  C07  180.00   0.0  0
 RNZ  CONST_32  H13  C09  C08  C07  180.00   0.0  0
 RNZ  CONST_33  H11  C07  C08  C09  180.00   0.0  0
 RNZ  CONST_34  H27  C25  C24  C23  180.00   0.0  0
 RNZ  CONST_35  H28  C27  C22  C23  180.00   0.0  0
 RNZ  CONST_36  H26  C23  C24  C25  180.00   0.0  0
 RNZ  CONST_37  H33  C33  C28  C29  180.00   0.0  0
 RNZ  CONST_38  H31  C31  C30  C29  180.00   0.0  0
 RNZ  CONST_39  H29  C29  C30  C31  180.00   0.0  0
 RNZ  CONST_40  C04  N03  C02  C21  180.00   0.0  0
 RNZ  CONST_41  O01  C02  N03  C04    0.00   0.0  0
 RNZ  CONST_42  H34  N03  C02  C21    0.00   0.0  0
 RNZ  Var_01    C29  C28  C21  C22  -46.99  30.0  2
 RNZ  Var_02    C23  C22  C21  C28   87.77  30.0  2
 RNZ  Var_03    C11  C06  C05  C04  -73.45  30.0  2
 RNZ  Var_04    O01  C02  C21  C22  -46.93  30.0  2
 RNZ  Var_05    C14  N15  C16  C17  177.48  30.0  2
 RNZ  Var_06    N15  C16  C17  C20  179.86  30.0  3
 RNZ  Var_07    C16  N15  C14  C12  -99.34  30.0  1
 RNZ  Var_08    H20  C18  C17  C20  -57.78  30.0  3
 RNZ  Var_09    H23  C19  C17  C20  -62.03  30.0  3
 RNZ  Var_10    H2   C20  C17  C16  -60.76  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
 RNZ  chir_01  C04  C05  C12  N03  negativ
 RNZ  chir_02  C12  O13  C04  C14  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
 RNZ  plan-1  C10  0.020
 RNZ  plan-1  C05  0.020
 RNZ  plan-1  C06  0.020
 RNZ  plan-1  C07  0.020
 RNZ  plan-1  C08  0.020
 RNZ  plan-1  C09  0.020
 RNZ  plan-1  C11  0.020
 RNZ  plan-1  H1   0.020
 RNZ  plan-1  H11  0.020
 RNZ  plan-1  H12  0.020
 RNZ  plan-1  H13  0.020
 RNZ  plan-1  H14  0.020
 RNZ  plan-2  C21  0.020
 RNZ  plan-2  C22  0.020
 RNZ  plan-2  C24  0.020
 RNZ  plan-2  C26  0.020
 RNZ  plan-2  C23  0.020
 RNZ  plan-2  C25  0.020
 RNZ  plan-2  C27  0.020
 RNZ  plan-2  H6   0.020
 RNZ  plan-2  H7   0.020
 RNZ  plan-2  H26  0.020
 RNZ  plan-2  H27  0.020
 RNZ  plan-2  H28  0.020
 RNZ  plan-3  C21  0.020
 RNZ  plan-3  C28  0.020
 RNZ  plan-3  C29  0.020
 RNZ  plan-3  C30  0.020
 RNZ  plan-3  C31  0.020
 RNZ  plan-3  C32  0.020
 RNZ  plan-3  C33  0.020
 RNZ  plan-3  H29  0.020
 RNZ  plan-3  H30  0.020
 RNZ  plan-3  H31  0.020
 RNZ  plan-3  H32  0.020
 RNZ  plan-3  H33  0.020
 RNZ  plan-4  C21  0.020
 RNZ  plan-4  C02  0.020
 RNZ  plan-4  C04  0.020
 RNZ  plan-4  N03  0.020
 RNZ  plan-4  O01  0.020
 RNZ  plan-4  H34  0.020

