# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:57:03 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@H]3CCCN(CC3)Cc4ccccc4
#
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
 O0Z  O0Z  (2~{S})-2-(butylamino)-3-(1~{H}-indol-3-yl)-~{N}-[2-[(4~{R})-1-(phenylmethyl)azepan-4-yl]ethyl]propanamide  ligand  77  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O0Z
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
 O0Z  C11  C  CR56  0   0.351  137.2859  113.7454  41.1286
 O0Z  C12  C  CR16  0  -0.296  137.1981  114.5337  42.2743
 O0Z  C13  C  CR16  0  -0.286  138.2169  114.4296  43.2016
 O0Z  C14  C  CR16  0  -0.266  139.3031  113.5634  42.9956
 O0Z  C01  C  CH3   0  -0.663  142.6215  104.7496  38.9489
 O0Z  C02  C  CH2   0  -0.423  141.6375  105.6157  39.7225
 O0Z  C04  C  CH2   0  -0.258  140.2999  107.7654  39.7609
 O0Z  C06  C  CH1   0  -0.195  139.1074  109.8928  39.7420
 O0Z  C07  C  CH2   0  -0.533  138.9966  111.2106  38.9708
 O0Z  C08  C  CR5   0   0.013  138.1307  112.2246  39.6393
 O0Z  C09  C  CR15  0  -0.083  136.9528  112.7330  39.1727
 O0Z  C15  C  CR16  0  -0.385  139.3857  112.7833  41.8585
 O0Z  C16  C  CR56  0   0.038  138.3649  112.8622  40.9032
 O0Z  C17  C  C     0   0.561  137.7177  109.2754  39.9194
 O0Z  C20  C  CH2   0  -0.302  136.0767  108.4833  41.5953
 O0Z  C21  C  CH2   0  -0.437  135.1890  109.3801  42.4486
 O0Z  C22  C  CH1   0  -0.228  134.6843  110.6655  41.7873
 O0Z  C23  C  CH2   0  -0.431  133.9362  110.3620  40.4907
 O0Z  C24  C  CH2   0  -0.449  133.2537  111.5499  39.8200
 O0Z  C25  C  CH2   0  -0.300  132.0533  112.0903  40.6010
 O0Z  C28  C  CR6   0   0.118  133.0043  115.1754  40.4753
 O0Z  C29  C  CR16  0  -0.302  133.0316  114.9899  39.0924
 O0Z  C30  C  CR16  0  -0.253  133.9526  115.6625  38.2992
 O0Z  C31  C  CR16  0  -0.275  134.8595  116.5456  38.8748
 O0Z  C32  C  CR16  0  -0.252  134.8368  116.7491  40.2479
 O0Z  C33  C  CR16  0  -0.314  133.9181  116.0649  41.0366
 O0Z  C34  C  CH2   0  -0.272  133.5288  112.8879  42.4284
 O0Z  C35  C  CH2   0  -0.444  133.8588  111.4490  42.8126
 O0Z  N05  N  NH1   0  -0.590  140.0080  108.9968  39.0461
 O0Z  N10  N  NR15  0  -0.702  136.4478  113.6453  40.0568
 O0Z  N19  N  NH1   0  -0.616  137.3062  109.1269  41.1850
 O0Z  N26  N  NT    0  -0.398  132.3135  113.0517  41.6599
 O0Z  O18  O  O     0  -0.509  137.0746  108.9132  38.9408
 O0Z  H1   H  HCR6  0   0.254  136.3639  115.2050  42.4336
 O0Z  H2   H  HCR6  0   0.247  138.1782  115.0283  44.1025
 O0Z  H3   H  HCR6  0   0.245  140.0858  113.5095  43.7411
 O0Z  H4   H  HCH3  0   0.227  142.8533  103.8287  39.4849
 O0Z  H5   H  HCH3  0   0.217  142.2175  104.4723  37.9736
 O0Z  H6   H  HCH3  0   0.217  143.5612  105.2774  38.7768
 O0Z  H7   H  HCH2  0   0.214  142.0486  105.8447  40.7105
 O0Z  H8   H  HCH2  0   0.214  140.7155  105.0539  39.9001
 O0Z  H9   H  HCH2  0   0.213  140.9045  106.6847  38.0065
 O0Z  H10  H  HCH2  0   0.216  142.2194  107.4947  38.8393
 O0Z  H11  H  HCH2  0   0.217  140.7149  108.0306  40.7386
 O0Z  H12  H  HCH2  0   0.192  139.4033  107.1583  39.9614
 O0Z  H13  H  HCH1  0   0.239  139.5484  110.0961  40.7243
 O0Z  H14  H  HCH2  0   0.242  138.6110  111.0021  37.9693
 O0Z  H15  H  HCH2  0   0.247  140.0114  111.5974  38.8402
 O0Z  H16  H  HCR5  0   0.279  136.4313  112.5060  38.2556
 O0Z  H17  H  HCR6  0   0.240  140.2321  112.1234  41.7109
 O0Z  H18  H  HCH2  0   0.247  135.5576  108.1472  40.7002
 O0Z  H19  H  HCH2  0   0.250  136.3239  107.5851  42.1678
 O0Z  H20  H  HCH2  0   0.223  134.3304  108.7801  42.7704
 O0Z  H21  H  HCH2  0   0.226  135.7298  109.6412  43.3646
 O0Z  H22  H  HCH1  0   0.238  135.5545  111.2831  41.5293
 O0Z  H23  H  HCH2  0   0.201  133.1760  109.5938  40.6838
 O0Z  H24  H  HCH2  0   0.235  134.6374  109.9219  39.7779
 O0Z  H25  H  HCH2  0   0.230  132.8953  111.2231  38.8400
 O0Z  H26  H  HCH2  0   0.216  133.9751  112.3470  39.6236
 O0Z  H27  H  HCH2  0   0.235  131.3514  112.5574  39.9076
 O0Z  H28  H  HCH2  0   0.214  131.5161  111.2268  41.0156
 O0Z  H29  H  HCH2  0   0.243  131.9408  114.9772  42.3058
 O0Z  H30  H  HCH2  0   0.252  131.0233  114.4788  40.9000
 O0Z  H31  H  HCR6  0   0.256  132.3189  114.3233  38.6210
 O0Z  H32  H  HCR6  0   0.259  133.9571  115.5025  37.2286
 O0Z  H33  H  HCR6  0   0.260  135.5758  117.0706  38.2567
 O0Z  H34  H  HCR6  0   0.260  135.5359  117.4356  40.7086
 O0Z  H35  H  HCR6  0   0.257  133.9043  116.2347  42.1078
 O0Z  H36  H  HCH2  0   0.192  134.4163  113.3053  41.9268
 O0Z  H37  H  HCH2  0   0.223  133.4096  113.4765  43.3445
 O0Z  H38  H  HCH2  0   0.218  132.9446  110.9039  43.0738
 O0Z  H39  H  HCH2  0   0.231  134.4452  111.4966  43.7350
 O0Z  H40  H  HNH1  0   0.339  139.6083  108.7703  38.1412
 O0Z  H42  H  HNR5  0   0.407  135.6074  114.1826  39.9213
 O0Z  H43  H  HNH1  0   0.390  137.9209  109.4440  41.9178
 O0Z  C27  C  CH2   0  -0.413  132.0153  114.4361  41.3566
 O0Z  C03  C  CH2   0  -0.432  141.3052  106.9156  39.0003

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
 O0Z  C07  C08  single    1.492  0.020  1.492
 O0Z  C07  C06  single    1.531  0.020  1.531
 O0Z  O18  C17  double    1.226  0.020  1.226
 O0Z  N05  C06  single    1.449  0.020  1.449
 O0Z  N05  C04  single    1.453  0.020  1.453
 O0Z  C30  C29  aromatic  1.389  0.020  1.389
 O0Z  C30  C31  aromatic  1.391  0.020  1.391
 O0Z  C03  C04  single    1.520  0.020  1.520
 O0Z  C03  C02  single    1.524  0.020  1.524
 O0Z  C09  C08  aromatic  1.365  0.020  1.365
 O0Z  C09  N10  aromatic  1.367  0.020  1.367
 O0Z  C01  C02  single    1.522  0.020  1.522
 O0Z  C29  C28  aromatic  1.396  0.020  1.396
 O0Z  C08  C16  aromatic  1.435  0.020  1.435
 O0Z  C31  C32  aromatic  1.388  0.020  1.388
 O0Z  C06  C17  single    1.531  0.020  1.531
 O0Z  C17  N19  single    1.339  0.020  1.339
 O0Z  C24  C25  single    1.531  0.020  1.531
 O0Z  C24  C23  single    1.525  0.020  1.525
 O0Z  N10  C11  aromatic  1.364  0.020  1.364
 O0Z  C25  N26  single    1.454  0.020  1.454
 O0Z  C23  C22  single    1.527  0.020  1.527
 O0Z  C16  C11  aromatic  1.412  0.020  1.412
 O0Z  C16  C15  aromatic  1.400  0.020  1.400
 O0Z  C28  C33  aromatic  1.393  0.020  1.393
 O0Z  C28  C27  single    1.517  0.020  1.517
 O0Z  C32  C33  aromatic  1.391  0.020  1.391
 O0Z  C11  C12  aromatic  1.393  0.020  1.393
 O0Z  N19  C20  single    1.447  0.020  1.447
 O0Z  C15  C14  aromatic  1.381  0.020  1.381
 O0Z  C20  C21  single    1.523  0.020  1.523
 O0Z  C27  N26  single    1.448  0.020  1.448
 O0Z  C22  C21  single    1.531  0.020  1.531
 O0Z  C22  C35  single    1.532  0.020  1.532
 O0Z  N26  C34  single    1.447  0.020  1.447
 O0Z  C12  C13  aromatic  1.382  0.020  1.382
 O0Z  C14  C13  aromatic  1.404  0.020  1.404
 O0Z  C34  C35  single    1.525  0.020  1.525
 O0Z  C12  H1   single    0.930  0.020  1.080
 O0Z  C13  H2   single    0.930  0.020  1.080
 O0Z  C14  H3   single    0.930  0.020  1.080
 O0Z  C01  H4   single    0.970  0.020  1.090
 O0Z  C01  H5   single    0.970  0.020  1.090
 O0Z  C01  H6   single    0.970  0.020  1.090
 O0Z  C02  H7   single    0.970  0.020  1.090
 O0Z  C02  H8   single    0.970  0.020  1.090
 O0Z  C03  H9   single    0.970  0.020  1.090
 O0Z  C03  H10  single    0.970  0.020  1.090
 O0Z  C04  H11  single    0.970  0.020  1.090
 O0Z  C04  H12  single    0.970  0.020  1.090
 O0Z  C06  H13  single    0.970  0.020  1.090
 O0Z  C07  H14  single    0.970  0.020  1.090
 O0Z  C07  H15  single    0.970  0.020  1.090
 O0Z  C09  H16  single    0.930  0.020  1.080
 O0Z  C15  H17  single    0.930  0.020  1.080
 O0Z  C20  H18  single    0.970  0.020  1.090
 O0Z  C20  H19  single    0.970  0.020  1.090
 O0Z  C21  H20  single    0.970  0.020  1.090
 O0Z  C21  H21  single    0.970  0.020  1.090
 O0Z  C22  H22  single    0.970  0.020  1.090
 O0Z  C23  H23  single    0.970  0.020  1.090
 O0Z  C23  H24  single    0.970  0.020  1.090
 O0Z  C24  H25  single    0.970  0.020  1.090
 O0Z  C24  H26  single    0.970  0.020  1.090
 O0Z  C25  H27  single    0.970  0.020  1.090
 O0Z  C25  H28  single    0.970  0.020  1.090
 O0Z  C27  H29  single    0.970  0.020  1.090
 O0Z  C27  H30  single    0.970  0.020  1.090
 O0Z  C29  H31  single    0.930  0.020  1.080
 O0Z  C30  H32  single    0.930  0.020  1.080
 O0Z  C31  H33  single    0.930  0.020  1.080
 O0Z  C32  H34  single    0.930  0.020  1.080
 O0Z  C33  H35  single    0.930  0.020  1.080
 O0Z  C34  H36  single    0.970  0.020  1.090
 O0Z  C34  H37  single    0.970  0.020  1.090
 O0Z  C35  H38  single    0.970  0.020  1.090
 O0Z  C35  H39  single    0.970  0.020  1.090
 O0Z  N05  H40  single    0.890  0.020  1.040
 O0Z  N10  H42  single    0.860  0.020  1.020
 O0Z  N19  H43  single    0.860  0.020  1.020

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
 O0Z  N10  C11  C16  107.34  3.000
 O0Z  C16  C11  C12  122.22  3.000
 O0Z  N10  C11  C12  130.44  3.000
 O0Z  H1   C12  C13  121.08  3.000
 O0Z  H1   C12  C11  121.36  3.000
 O0Z  C13  C12  C11  117.56  3.000
 O0Z  H2   C13  C14  119.40  3.000
 O0Z  H2   C13  C12  119.38  3.000
 O0Z  C14  C13  C12  121.22  3.000
 O0Z  H3   C14  C15  119.71  3.000
 O0Z  H3   C14  C13  119.28  3.000
 O0Z  C15  C14  C13  121.01  3.000
 O0Z  H6   C01  H5   107.50  3.000
 O0Z  H6   C01  H4   107.63  3.000
 O0Z  H5   C01  H4   107.66  3.000
 O0Z  H6   C01  C02  111.19  3.000
 O0Z  H5   C01  C02  111.07  3.000
 O0Z  H4   C01  C02  111.60  3.000
 O0Z  H8   C02  H7   106.11  3.000
 O0Z  H8   C02  C03  109.33  3.000
 O0Z  H7   C02  C03  109.35  3.000
 O0Z  H8   C02  C01  109.58  3.000
 O0Z  H7   C02  C01  109.58  3.000
 O0Z  C03  C02  C01  112.67  3.000
 O0Z  H12  C04  H11  106.24  3.000
 O0Z  H12  C04  N05  113.15  3.000
 O0Z  H11  C04  N05  108.07  3.000
 O0Z  H12  C04  C03  108.74  3.000
 O0Z  H11  C04  C03  109.37  3.000
 O0Z  N05  C04  C03  111.12  3.000
 O0Z  H13  C06  N05  107.17  3.000
 O0Z  H13  C06  C17  109.65  3.000
 O0Z  N05  C06  C17  111.75  3.000
 O0Z  H13  C06  C07  108.72  3.000
 O0Z  C17  C06  C07  109.86  3.000
 O0Z  N05  C06  C07  109.60  3.000
 O0Z  H15  C07  H14  106.58  3.000
 O0Z  H15  C07  C08  110.59  3.000
 O0Z  H14  C07  C08  109.60  3.000
 O0Z  H15  C07  C06  107.30  3.000
 O0Z  H14  C07  C06  108.84  3.000
 O0Z  C08  C07  C06  113.67  3.000
 O0Z  C16  C08  C09  106.05  3.000
 O0Z  C16  C08  C07  127.02  3.000
 O0Z  C09  C08  C07  126.93  3.000
 O0Z  H16  C09  N10  120.76  3.000
 O0Z  H16  C09  C08  128.99  3.000
 O0Z  N10  C09  C08  110.25  3.000
 O0Z  H17  C15  C16  120.72  3.000
 O0Z  H17  C15  C14  120.19  3.000
 O0Z  C16  C15  C14  119.09  3.000
 O0Z  C15  C16  C08  134.02  3.000
 O0Z  C15  C16  C11  118.89  3.000
 O0Z  C08  C16  C11  107.08  3.000
 O0Z  O18  C17  N19  124.09  3.000
 O0Z  N19  C17  C06  115.67  3.000
 O0Z  O18  C17  C06  120.19  3.000
 O0Z  H19  C20  H18  106.55  3.000
 O0Z  H19  C20  N19  108.77  3.000
 O0Z  H18  C20  N19  108.03  3.000
 O0Z  H19  C20  C21  108.79  3.000
 O0Z  H18  C20  C21  111.39  3.000
 O0Z  N19  C20  C21  113.08  3.000
 O0Z  H21  C21  H20  105.77  3.000
 O0Z  H21  C21  C22  108.90  3.000
 O0Z  H20  C21  C22  109.16  3.000
 O0Z  H21  C21  C20  108.73  3.000
 O0Z  H20  C21  C20  107.38  3.000
 O0Z  C22  C21  C20  116.38  3.000
 O0Z  H22  C22  C35  107.26  3.000
 O0Z  H22  C22  C23  107.49  3.000
 O0Z  C35  C22  C23  113.95  3.000
 O0Z  H22  C22  C21  108.21  3.000
 O0Z  C35  C22  C21  108.54  3.000
 O0Z  C23  C22  C21  111.18  3.000
 O0Z  H24  C23  H23  106.11  3.000
 O0Z  H24  C23  C24  108.30  3.000
 O0Z  H23  C23  C24  108.21  3.000
 O0Z  H24  C23  C22  108.63  3.000
 O0Z  H23  C23  C22  109.20  3.000
 O0Z  C24  C23  C22  115.95  3.000
 O0Z  H26  C24  H25  105.86  3.000
 O0Z  H26  C24  C25  110.60  3.000
 O0Z  H25  C24  C25  107.80  3.000
 O0Z  H26  C24  C23  110.60  3.000
 O0Z  H25  C24  C23  107.93  3.000
 O0Z  C25  C24  C23  113.67  3.000
 O0Z  H28  C25  H27  105.18  3.000
 O0Z  H28  C25  N26  109.42  3.000
 O0Z  H27  C25  N26  107.15  3.000
 O0Z  H28  C25  C24  107.38  3.000
 O0Z  H27  C25  C24  109.34  3.000
 O0Z  N26  C25  C24  117.69  3.000
 O0Z  C33  C28  C29  118.11  3.000
 O0Z  C33  C28  C27  120.31  3.000
 O0Z  C29  C28  C27  121.58  3.000
 O0Z  H31  C29  C30  119.04  3.000
 O0Z  H31  C29  C28  119.99  3.000
 O0Z  C30  C29  C28  120.96  3.000
 O0Z  H32  C30  C31  120.04  3.000
 O0Z  H32  C30  C29  119.73  3.000
 O0Z  C31  C30  C29  120.23  3.000
 O0Z  H33  C31  C32  120.31  3.000
 O0Z  H33  C31  C30  120.22  3.000
 O0Z  C32  C31  C30  119.46  3.000
 O0Z  H34  C32  C33  119.81  3.000
 O0Z  H34  C32  C31  120.21  3.000
 O0Z  C33  C32  C31  119.97  3.000
 O0Z  H35  C33  C32  119.44  3.000
 O0Z  H35  C33  C28  119.31  3.000
 O0Z  C32  C33  C28  121.26  3.000
 O0Z  H37  C34  H36  105.37  3.000
 O0Z  H37  C34  N26  106.97  3.000
 O0Z  H36  C34  N26  113.07  3.000
 O0Z  H37  C34  C35  108.65  3.000
 O0Z  H36  C34  C35  107.33  3.000
 O0Z  N26  C34  C35  114.97  3.000
 O0Z  H39  C35  H38  105.53  3.000
 O0Z  H39  C35  C34  106.69  3.000
 O0Z  H38  C35  C34  110.41  3.000
 O0Z  H39  C35  C22  107.32  3.000
 O0Z  H38  C35  C22  110.77  3.000
 O0Z  C34  C35  C22  115.50  3.000
 O0Z  H40  N05  C06  108.75  3.000
 O0Z  H40  N05  C04  109.18  3.000
 O0Z  C06  N05  C04  114.37  3.000
 O0Z  H42  N10  C09  125.27  3.000
 O0Z  H42  N10  C11  125.41  3.000
 O0Z  C09  N10  C11  109.28  3.000
 O0Z  H43  N19  C20  116.88  3.000
 O0Z  H43  N19  C17  117.70  3.000
 O0Z  C20  N19  C17  125.33  3.000
 O0Z  C34  N26  C27  113.10  3.000
 O0Z  C34  N26  C25  117.53  3.000
 O0Z  C27  N26  C25  116.28  3.000
 O0Z  H30  C27  H29  106.32  3.000
 O0Z  H30  C27  N26  108.17  3.000
 O0Z  H29  C27  N26  107.75  3.000
 O0Z  H30  C27  C28  109.26  3.000
 O0Z  H29  C27  C28  107.88  3.000
 O0Z  N26  C27  C28  116.95  3.000
 O0Z  H10  C03  H9   106.47  3.000
 O0Z  H10  C03  C04  109.28  3.000
 O0Z  H9   C03  C04  109.25  3.000
 O0Z  H10  C03  C02  109.82  3.000
 O0Z  H9   C03  C02  109.25  3.000
 O0Z  C04  C03  C02  112.58  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
 O0Z  CONST_01  C08  C09  N10  C11     0.00   0.0  0
 O0Z  CONST_02  C09  C08  C16  C11     0.00   0.0  0
 O0Z  CONST_03  C14  C15  C16  C11     0.00   0.0  0
 O0Z  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 O0Z  CONST_05  C09  N10  C11  C12   180.00   0.0  0
 O0Z  CONST_06  C08  C16  C11  C12   180.00   0.0  0
 O0Z  CONST_07  C15  C16  C11  C12     0.00   0.0  0
 O0Z  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 O0Z  CONST_09  N10  C11  C12  C13   180.00   0.0  0
 O0Z  CONST_10  C16  C11  C12  C13     0.00   0.0  0
 O0Z  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 O0Z  CONST_12  C08  C16  C15  C14   180.00   0.0  0
 O0Z  CONST_13  N10  C11  C16  C08     0.00   0.0  0
 O0Z  CONST_14  C15  C16  C08  C09   180.00   0.0  0
 O0Z  CONST_15  C16  C11  N10  C09     0.00   0.0  0
 O0Z  CONST_16  N10  C11  C16  C15   180.00   0.0  0
 O0Z  CONST_17  N10  C09  C08  C16     0.00   0.0  0
 O0Z  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 O0Z  CONST_19  C31  C32  C33  C28     0.00   0.0  0
 O0Z  CONST_20  C32  C31  C30  C29     0.00   0.0  0
 O0Z  CONST_21  C32  C33  C28  C29     0.00   0.0  0
 O0Z  CONST_22  C33  C28  C29  C30     0.00   0.0  0
 O0Z  CONST_23  C33  C32  C31  C30     0.00   0.0  0
 O0Z  CONST_24  C07  C08  C16  C11   180.00   0.0  0
 O0Z  CONST_25  N10  C09  C08  C07   180.00   0.0  0
 O0Z  CONST_26  C15  C16  C08  C07     0.00   0.0  0
 O0Z  CONST_27  C30  C29  C28  C27   180.00   0.0  0
 O0Z  CONST_28  C32  C33  C28  C27   180.00   0.0  0
 O0Z  CONST_29  H16  C09  N10  C11   180.00   0.0  0
 O0Z  CONST_30  H17  C15  C16  C11   180.00   0.0  0
 O0Z  CONST_31  H2   C13  C12  C11   180.00   0.0  0
 O0Z  CONST_32  H42  N10  C11  C12     0.00   0.0  0
 O0Z  CONST_33  H3   C14  C13  C12   180.00   0.0  0
 O0Z  CONST_34  H1   C12  C13  C14   180.00   0.0  0
 O0Z  CONST_35  H32  C30  C29  C28   180.00   0.0  0
 O0Z  CONST_36  H34  C32  C33  C28   180.00   0.0  0
 O0Z  CONST_37  H33  C31  C30  C29   180.00   0.0  0
 O0Z  CONST_38  H35  C33  C28  C29   180.00   0.0  0
 O0Z  CONST_39  H31  C29  C30  C31   180.00   0.0  0
 O0Z  CONST_40  C20  N19  C17  C06   180.00   0.0  0
 O0Z  CONST_41  O18  C17  N19  C20     0.00   0.0  0
 O0Z  CONST_42  H43  N19  C17  C06     0.00   0.0  0
 O0Z  Var_01    N26  C27  C28  C29    77.76  30.0  2
 O0Z  Var_02    C09  C08  C07  C06  -115.40  30.0  2
 O0Z  Var_03    N19  C20  C21  C22    61.75  30.0  1
 O0Z  Var_04    C04  C03  C02  C01   178.79  30.0  2
 O0Z  Var_05    N05  C04  C03  C02   179.89  30.0  3
 O0Z  Var_06    C06  N05  C04  C03  -177.03  30.0  2
 O0Z  Var_07    C21  C20  N19  C17  -123.71  30.0  3
 O0Z  Var_08    H4   C01  C02  C03   179.52  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
 O0Z  chir_01  C06  C07  N05  C17  positiv
 O0Z  chir_02  C22  C23  C21  C35  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
 O0Z  plan-1  C28  0.020
 O0Z  plan-1  C29  0.020
 O0Z  plan-1  C30  0.020
 O0Z  plan-1  C31  0.020
 O0Z  plan-1  C32  0.020
 O0Z  plan-1  C33  0.020
 O0Z  plan-1  H31  0.020
 O0Z  plan-1  H32  0.020
 O0Z  plan-1  H33  0.020
 O0Z  plan-1  H34  0.020
 O0Z  plan-1  H35  0.020
 O0Z  plan-1  C27  0.020
 O0Z  plan-2  C11  0.020
 O0Z  plan-2  C12  0.020
 O0Z  plan-2  C13  0.020
 O0Z  plan-2  C14  0.020
 O0Z  plan-2  C07  0.020
 O0Z  plan-2  C08  0.020
 O0Z  plan-2  C09  0.020
 O0Z  plan-2  C15  0.020
 O0Z  plan-2  C16  0.020
 O0Z  plan-2  N10  0.020
 O0Z  plan-2  H1   0.020
 O0Z  plan-2  H2   0.020
 O0Z  plan-2  H3   0.020
 O0Z  plan-2  H16  0.020
 O0Z  plan-2  H17  0.020
 O0Z  plan-2  H42  0.020
 O0Z  plan-3  C06  0.020
 O0Z  plan-3  C17  0.020
 O0Z  plan-3  C20  0.020
 O0Z  plan-3  N19  0.020
 O0Z  plan-3  O18  0.020
 O0Z  plan-3  H43  0.020

