# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 04:58:47 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4
#
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
 8O5  8O5  (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide  ligand  75  39  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8O5
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
 8O5  C10  C  CR16  0  -0.240   8.3727  -0.9010  -2.4156
 8O5  O01  O  O     0  -0.496   2.7942  -1.1115   0.7957
 8O5  C02  C  C     0   0.584   3.0821   0.0699   0.6402
 8O5  C03  C  C1    0  -0.427   4.2908   0.5294  -0.0766
 8O5  C05  C  C1    0  -0.229   5.1486  -0.3503  -0.6019
 8O5  C07  C  CR6   0   0.150   6.3879  -0.0528  -1.3139
 8O5  C16  C  CR16  0  -0.315   6.8274   1.2496  -1.5743
 8O5  C14  C  CR16  0  -0.233   8.0199   1.4697  -2.2413
 8O5  C12  C  CR16  0  -0.261   8.7980   0.3962  -2.6640
 8O5  C08  C  CR16  0  -0.307   7.1769  -1.1209  -1.7478
 8O5  N18  N  NH1   0  -0.667   2.3120   1.0562   1.1370
 8O5  C20  C  CH1   0  -0.182   1.0887   0.7673   1.8332
 8O5  C22  C  CH2   0  -0.492   0.4840   2.0533   2.4037
 8O5  C25  C  CH1   0  -0.236   1.3272   2.6526   3.4996
 8O5  C26  C  CH2   0  -0.494   0.6659   3.4150   4.6052
 8O5  C34  C  CH2   0  -0.484   1.2584   2.0633   4.8748
 8O5  C36  C  C     0   0.567   0.0726   0.1072   0.9008
 8O5  O37  O  O     0  -0.483  -0.0224   0.4256  -0.2730
 8O5  N38  N  NH1   0  -0.636  -0.7288  -0.7759   1.5164
 8O5  C40  C  CH1   0  -0.117  -1.8638  -1.4276   0.9051
 8O5  C42  C  CH2   0  -0.417  -1.5884  -2.9185   0.7103
 8O5  C45  C  CH1   0  -0.426  -2.7361  -3.7208   0.0824
 8O5  C47  C  C     0   0.561  -3.2037  -3.0998  -1.2283
 8O5  O48  O  O     0  -0.499  -3.8877  -2.0910  -1.3559
 8O5  N49  N  NH1   0  -0.614  -2.7137  -3.8429  -2.2287
 8O5  C51  C  CH2   0  -0.260  -1.8986  -4.9653  -1.8146
 8O5  C54  C  CH2   0  -0.468  -2.2876  -5.1227  -0.3416
 8O5  C57  C  CH1   0  -0.075  -3.1155  -1.1453   1.7575
 8O5  O58  O  OH1   0  -0.669  -2.9145  -1.5165   3.0902
 8O5  C66  C  C     0   0.524  -3.4554   0.3391   1.6696
 8O5  O67  O  O     0  -0.490  -3.2554   1.0789   2.6249
 8O5  N68  N  NH1   0  -0.634  -3.9414   0.7321   0.4903
 8O5  C70  C  CH2   0  -0.322  -4.2417   2.1073   0.1526
 8O5  C73  C  CR6   0   0.066  -4.0639   2.3432  -1.3239
 8O5  C74  C  CR16  0  -0.307  -5.0796   2.9284  -2.0714
 8O5  C76  C  CR16  0  -0.301  -2.8778   1.9822  -1.9620
 8O5  C78  C  CR16  0  -0.244  -2.7156   2.2050  -3.3214
 8O5  C80  C  CR16  0  -0.266  -3.7349   2.7930  -4.0617
 8O5  C82  C  CR16  0  -0.240  -4.9170   3.1561  -3.4329
 8O5  H1   H  HCR6  0   0.261   8.9710  -1.7425  -2.7398
 8O5  H2   H  H     0   0.271   4.4574   1.5985  -0.1478
 8O5  H3   H  H     0   0.261   4.9210  -1.4061  -0.4889
 8O5  H4   H  HCR6  0   0.257   6.2383   2.1007  -1.2571
 8O5  H5   H  HCR6  0   0.263   8.3475   2.4830  -2.4329
 8O5  H6   H  HCR6  0   0.263   9.7298   0.5743  -3.1848
 8O5  H7   H  HCR6  0   0.260   6.8484  -2.1355  -1.5563
 8O5  H8   H  HNH1  0   0.406   2.5327   2.0147   0.9175
 8O5  H9   H  HCH1  0   0.273   1.3053   0.0890   2.6666
 8O5  H10  H  HCH2  0   0.256   0.3366   2.7757   1.5945
 8O5  H11  H  HCH2  0   0.257  -0.5107   1.8212   2.7942
 8O5  H12  H  HCH1  0   0.259   2.2992   3.0225   3.1898
 8O5  H13  H  HCH2  0   0.252   1.1715   4.2855   5.0029
 8O5  H14  H  HCH2  0   0.244  -0.4141   3.5010   4.5864
 8O5  H15  H  HCH2  0   0.242   0.5761   1.2360   5.0344
 8O5  H16  H  HCH2  0   0.251   2.1671   2.0069   5.4602
 8O5  H17  H  HNH1  0   0.393  -0.5188  -1.0260   2.4705
 8O5  H18  H  HCH1  0   0.271  -1.9984  -0.9692  -0.0735
 8O5  H19  H  HCH2  0   0.253  -0.6944  -3.0064   0.0859
 8O5  H20  H  HCH2  0   0.253  -1.3421  -3.3805   1.6701
 8O5  H21  H  HCH1  0   0.286  -3.5740  -3.7701   0.7799
 8O5  H22  H  HNH1  0   0.399  -2.8106  -3.5681  -3.1943
 8O5  H23  H  HCH2  0   0.256  -2.1289  -5.8528  -2.4028
 8O5  H24  H  HCH2  0   0.240  -0.8347  -4.7474  -1.9418
 8O5  H25  H  HCH2  0   0.257  -1.4673  -5.5082   0.2626
 8O5  H26  H  HCH2  0   0.260  -3.1211  -5.8206  -0.2554
 8O5  H27  H  HCH1  0   0.265  -3.9578  -1.7118   1.3484
 8O5  H28  H  HOH1  0   0.447  -2.8255  -0.6981   3.6002
 8O5  H29  H  HNH1  0   0.407  -4.1438   0.0217  -0.2008
 8O5  H30  H  HCH2  0   0.260  -5.2605   2.3669   0.4523
 8O5  H31  H  HCH2  0   0.265  -3.5701   2.7535   0.7209
 8O5  H32  H  HCR6  0   0.254  -6.0083   3.2075  -1.5879
 8O5  H33  H  HCR6  0   0.270  -2.0757   1.5208  -1.3971
 8O5  H34  H  HCR6  0   0.256  -1.7908   1.9183  -3.8054
 8O5  H35  H  HCR6  0   0.256  -3.6068   2.9646  -5.1226
 8O5  H36  H  HCR6  0   0.257  -5.7187   3.6107  -4.0005

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
 8O5  C78  C80  aromatic  1.390  0.020  1.390
 8O5  C78  C76  aromatic  1.387  0.020  1.387
 8O5  C80  C82  aromatic  1.387  0.020  1.387
 8O5  C76  C73  aromatic  1.394  0.020  1.394
 8O5  C82  C74  aromatic  1.390  0.020  1.390
 8O5  C73  C74  aromatic  1.390  0.020  1.390
 8O5  C73  C70  single    1.506  0.020  1.506
 8O5  C51  C54  single    1.532  0.020  1.532
 8O5  C51  N49  single    1.448  0.020  1.448
 8O5  C70  N68  single    1.448  0.020  1.448
 8O5  C54  C45  single    1.532  0.020  1.532
 8O5  N49  C47  single    1.339  0.020  1.339
 8O5  O67  C66  double    1.225  0.020  1.225
 8O5  N68  C66  single    1.335  0.020  1.335
 8O5  C66  C57  single    1.525  0.020  1.525
 8O5  C47  C45  single    1.524  0.020  1.524
 8O5  C47  O48  double    1.225  0.020  1.225
 8O5  C45  C42  single    1.535  0.020  1.535
 8O5  C42  C40  single    1.529  0.020  1.529
 8O5  C40  C57  single    1.540  0.020  1.540
 8O5  C40  N38  single    1.445  0.020  1.445
 8O5  O37  C36  double    1.220  0.020  1.220
 8O5  C57  O58  single    1.398  0.020  1.398
 8O5  C14  C16  aromatic  1.384  0.020  1.384
 8O5  C14  C12  aromatic  1.392  0.020  1.392
 8O5  C16  C07  aromatic  1.399  0.020  1.399
 8O5  N38  C36  single    1.342  0.020  1.342
 8O5  C36  C20  single    1.529  0.020  1.529
 8O5  C12  C10  aromatic  1.388  0.020  1.388
 8O5  C07  C05  single    1.460  0.020  1.460
 8O5  C07  C08  aromatic  1.397  0.020  1.397
 8O5  C05  C03  double    1.336  0.020  1.336
 8O5  O01  C02  double    1.226  0.020  1.226
 8O5  C10  C08  aromatic  1.387  0.020  1.387
 8O5  C03  C02  single    1.478  0.020  1.478
 8O5  C02  N18  single    1.346  0.020  1.346
 8O5  N18  C20  single    1.437  0.020  1.437
 8O5  C20  C22  single    1.531  0.020  1.531
 8O5  C22  C25  single    1.507  0.020  1.507
 8O5  C25  C26  single    1.497  0.020  1.497
 8O5  C25  C34  single    1.498  0.020  1.498
 8O5  C26  C34  single    1.500  0.020  1.500
 8O5  C10  H1   single    0.930  0.020  1.080
 8O5  C03  H2   single    0.930  0.020  1.080
 8O5  C05  H3   single    0.930  0.020  1.080
 8O5  C16  H4   single    0.930  0.020  1.080
 8O5  C14  H5   single    0.930  0.020  1.080
 8O5  C12  H6   single    0.930  0.020  1.080
 8O5  C08  H7   single    0.930  0.020  1.080
 8O5  N18  H8   single    0.860  0.020  1.020
 8O5  C20  H9   single    0.970  0.020  1.090
 8O5  C22  H10  single    0.970  0.020  1.090
 8O5  C22  H11  single    0.970  0.020  1.090
 8O5  C25  H12  single    0.970  0.020  1.090
 8O5  C26  H13  single    0.970  0.020  1.090
 8O5  C26  H14  single    0.970  0.020  1.090
 8O5  C34  H15  single    0.970  0.020  1.090
 8O5  C34  H16  single    0.970  0.020  1.090
 8O5  N38  H17  single    0.860  0.020  1.020
 8O5  C40  H18  single    0.970  0.020  1.090
 8O5  C42  H19  single    0.970  0.020  1.090
 8O5  C42  H20  single    0.970  0.020  1.090
 8O5  C45  H21  single    0.970  0.020  1.090
 8O5  N49  H22  single    0.860  0.020  1.020
 8O5  C51  H23  single    0.970  0.020  1.090
 8O5  C51  H24  single    0.970  0.020  1.090
 8O5  C54  H25  single    0.970  0.020  1.090
 8O5  C54  H26  single    0.970  0.020  1.090
 8O5  C57  H27  single    0.970  0.020  1.090
 8O5  O58  H28  single    0.850  0.020  0.980
 8O5  N68  H29  single    0.860  0.020  1.020
 8O5  C70  H30  single    0.970  0.020  1.090
 8O5  C70  H31  single    0.970  0.020  1.090
 8O5  C74  H32  single    0.930  0.020  1.080
 8O5  C76  H33  single    0.930  0.020  1.080
 8O5  C78  H34  single    0.930  0.020  1.080
 8O5  C80  H35  single    0.930  0.020  1.080
 8O5  C82  H36  single    0.930  0.020  1.080

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
 8O5  H1   C10  C08  119.84  3.000
 8O5  H1   C10  C12  120.25  3.000
 8O5  C08  C10  C12  119.91  3.000
 8O5  N18  C02  C03  114.76  3.000
 8O5  N18  C02  O01  121.66  3.000
 8O5  C03  C02  O01  123.58  3.000
 8O5  H2   C03  C05  121.64  3.000
 8O5  H2   C03  C02  117.64  3.000
 8O5  C05  C03  C02  120.72  3.000
 8O5  H3   C05  C07  115.27  3.000
 8O5  H3   C05  C03  117.68  3.000
 8O5  C07  C05  C03  127.05  3.000
 8O5  C08  C07  C16  118.46  3.000
 8O5  C08  C07  C05  118.36  3.000
 8O5  C16  C07  C05  123.17  3.000
 8O5  H4   C16  C14  119.02  3.000
 8O5  H4   C16  C07  120.42  3.000
 8O5  C14  C16  C07  120.56  3.000
 8O5  H5   C14  C12  119.96  3.000
 8O5  H5   C14  C16  119.67  3.000
 8O5  C12  C14  C16  120.37  3.000
 8O5  H6   C12  C14  120.04  3.000
 8O5  H6   C12  C10  120.26  3.000
 8O5  C14  C12  C10  119.70  3.000
 8O5  H7   C08  C07  119.33  3.000
 8O5  H7   C08  C10  119.67  3.000
 8O5  C07  C08  C10  121.01  3.000
 8O5  H8   N18  C20  118.90  3.000
 8O5  H8   N18  C02  119.41  3.000
 8O5  C20  N18  C02  121.22  3.000
 8O5  H9   C20  C36  109.14  3.000
 8O5  H9   C20  C22  108.33  3.000
 8O5  C36  C20  C22  109.11  3.000
 8O5  H9   C20  N18  108.94  3.000
 8O5  C22  C20  N18  110.35  3.000
 8O5  C36  C20  N18  110.92  3.000
 8O5  H11  C22  H10  106.35  3.000
 8O5  H11  C22  C25  109.49  3.000
 8O5  H10  C22  C25  110.52  3.000
 8O5  H11  C22  C20  108.30  3.000
 8O5  H10  C22  C20  109.39  3.000
 8O5  C25  C22  C20  112.57  3.000
 8O5  H12  C25  C34  115.94  3.000
 8O5  H12  C25  C26  115.65  3.000
 8O5  C34  C25  C26   60.13  3.000
 8O5  H12  C25  C22  115.41  3.000
 8O5  C34  C25  C22  119.05  3.000
 8O5  C26  C25  C22  119.50  3.000
 8O5  H14  C26  H13  114.09  3.000
 8O5  H14  C26  C34  117.92  3.000
 8O5  H13  C26  C34  118.30  3.000
 8O5  H14  C26  C25  117.90  3.000
 8O5  H13  C26  C25  118.33  3.000
 8O5  C34  C26  C25   59.96  3.000
 8O5  H16  C34  H15  114.14  3.000
 8O5  H16  C34  C26  118.41  3.000
 8O5  H15  C34  C26  117.74  3.000
 8O5  H16  C34  C25  118.59  3.000
 8O5  H15  C34  C25  117.66  3.000
 8O5  C26  C34  C25   59.91  3.000
 8O5  N38  C36  O37  124.52  3.000
 8O5  N38  C36  C20  113.65  3.000
 8O5  O37  C36  C20  121.73  3.000
 8O5  H17  N38  C40  116.88  3.000
 8O5  H17  N38  C36  118.22  3.000
 8O5  C40  N38  C36  124.88  3.000
 8O5  H18  C40  C57  108.64  3.000
 8O5  H18  C40  C42  108.56  3.000
 8O5  C57  C40  C42  113.31  3.000
 8O5  H18  C40  N38  106.71  3.000
 8O5  C57  C40  N38  108.76  3.000
 8O5  C42  C40  N38  110.63  3.000
 8O5  H20  C42  H19  106.44  3.000
 8O5  H20  C42  C45  107.86  3.000
 8O5  H19  C42  C45  109.61  3.000
 8O5  H20  C42  C40  109.93  3.000
 8O5  H19  C42  C40  107.36  3.000
 8O5  C45  C42  C40  115.30  3.000
 8O5  H21  C45  C54  111.12  3.000
 8O5  H21  C45  C47  109.42  3.000
 8O5  C54  C45  C47  102.99  3.000
 8O5  H21  C45  C42  109.65  3.000
 8O5  C47  C45  C42  111.61  3.000
 8O5  C54  C45  C42  111.89  3.000
 8O5  N49  C47  O48  125.68  3.000
 8O5  O48  C47  C45  126.60  3.000
 8O5  N49  C47  C45  107.71  3.000
 8O5  H22  N49  C51  122.63  3.000
 8O5  H22  N49  C47  121.93  3.000
 8O5  C51  N49  C47  115.00  3.000
 8O5  H24  C51  H23  107.78  3.000
 8O5  H24  C51  C54  112.30  3.000
 8O5  H23  C51  C54  112.45  3.000
 8O5  H24  C51  N49  111.11  3.000
 8O5  H23  C51  N49  110.99  3.000
 8O5  C54  C51  N49  102.22  3.000
 8O5  H26  C54  H25  107.77  3.000
 8O5  H26  C54  C51  109.63  3.000
 8O5  H25  C54  C51  112.24  3.000
 8O5  H26  C54  C45  109.88  3.000
 8O5  H25  C54  C45  113.01  3.000
 8O5  C51  C54  C45  104.27  3.000
 8O5  H27  C57  C66  108.10  3.000
 8O5  H27  C57  O58  109.24  3.000
 8O5  C66  C57  O58  110.20  3.000
 8O5  H27  C57  C40  108.88  3.000
 8O5  O58  C57  C40  111.23  3.000
 8O5  C66  C57  C40  109.12  3.000
 8O5  H28  O58  C57  106.91  3.000
 8O5  N68  C66  O67  124.81  3.000
 8O5  N68  C66  C57  114.74  3.000
 8O5  O67  C66  C57  120.43  3.000
 8O5  H29  N68  C70  117.79  3.000
 8O5  H29  N68  C66  118.02  3.000
 8O5  C70  N68  C66  124.15  3.000
 8O5  H31  C70  H30  106.87  3.000
 8O5  H31  C70  C73  110.19  3.000
 8O5  H30  C70  C73  109.98  3.000
 8O5  H31  C70  N68  108.26  3.000
 8O5  H30  C70  N68  110.79  3.000
 8O5  C73  C70  N68  110.67  3.000
 8O5  C76  C73  C74  118.97  3.000
 8O5  C74  C73  C70  120.46  3.000
 8O5  C76  C73  C70  120.57  3.000
 8O5  H32  C74  C82  119.67  3.000
 8O5  H32  C74  C73  119.65  3.000
 8O5  C82  C74  C73  120.67  3.000
 8O5  H33  C76  C78  119.51  3.000
 8O5  H33  C76  C73  120.07  3.000
 8O5  C78  C76  C73  120.42  3.000
 8O5  H34  C78  C80  120.02  3.000
 8O5  H34  C78  C76  119.71  3.000
 8O5  C80  C78  C76  120.27  3.000
 8O5  H35  C80  C82  120.24  3.000
 8O5  H35  C80  C78  120.15  3.000
 8O5  C82  C80  C78  119.61  3.000
 8O5  H36  C82  C80  120.22  3.000
 8O5  H36  C82  C74  119.73  3.000
 8O5  C80  C82  C74  120.05  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
 8O5  CONST_01  C16  C14  C12  C10     0.00   0.0  0
 8O5  CONST_02  C16  C07  C08  C10     0.00   0.0  0
 8O5  CONST_03  C12  C14  C16  C07     0.00   0.0  0
 8O5  CONST_04  C12  C10  C08  C07     0.00   0.0  0
 8O5  CONST_05  C08  C07  C16  C14     0.00   0.0  0
 8O5  CONST_06  C08  C10  C12  C14     0.00   0.0  0
 8O5  CONST_07  C80  C78  C76  C73     0.00   0.0  0
 8O5  CONST_08  C80  C82  C74  C73     0.00   0.0  0
 8O5  CONST_09  C78  C80  C82  C74     0.00   0.0  0
 8O5  CONST_10  C78  C76  C73  C74     0.00   0.0  0
 8O5  CONST_11  C82  C80  C78  C76     0.00   0.0  0
 8O5  CONST_12  C82  C74  C73  C76     0.00   0.0  0
 8O5  CONST_13  C51  N49  C47  C45     0.00   0.0  0
 8O5  CONST_14  C05  C07  C08  C10   180.00   0.0  0
 8O5  CONST_15  C14  C16  C07  C05   180.00   0.0  0
 8O5  CONST_16  C78  C76  C73  C70   180.00   0.0  0
 8O5  CONST_17  C82  C74  C73  C70   180.00   0.0  0
 8O5  CONST_18  C51  N49  C47  O48   180.00   0.0  0
 8O5  CONST_19  H5   C14  C12  C10   180.00   0.0  0
 8O5  CONST_20  H1   C10  C08  C07   180.00   0.0  0
 8O5  CONST_21  H6   C12  C14  C16   180.00   0.0  0
 8O5  CONST_22  H7   C08  C07  C16   180.00   0.0  0
 8O5  CONST_23  H4   C16  C14  C12   180.00   0.0  0
 8O5  CONST_24  H34  C78  C76  C73   180.00   0.0  0
 8O5  CONST_25  H36  C82  C74  C73   180.00   0.0  0
 8O5  CONST_26  H35  C80  C82  C74   180.00   0.0  0
 8O5  CONST_27  H33  C76  C73  C74   180.00   0.0  0
 8O5  CONST_28  H32  C74  C73  C76   180.00   0.0  0
 8O5  CONST_29  H22  N49  C47  C45   180.00   0.0  0
 8O5  CONST_30  C20  N18  C02  O01     0.00   0.0  0
 8O5  CONST_31  C20  N18  C02  C03   180.00   0.0  0
 8O5  CONST_32  C40  N38  C36  C20   180.00   0.0  0
 8O5  CONST_33  C40  N38  C36  O37     0.00   0.0  0
 8O5  CONST_34  C70  N68  C66  C57   180.00   0.0  0
 8O5  CONST_35  C70  N68  C66  O67     0.00   0.0  0
 8O5  CONST_36  H8   N18  C02  O01   180.00   0.0  0
 8O5  CONST_37  H17  N38  C36  C20     0.00   0.0  0
 8O5  CONST_38  H29  N68  C66  C57     0.00   0.0  0
 8O5  Var_01    N49  C51  C54  C45   -26.52  30.0  1
 8O5  Var_02    C54  C51  N49  C47    17.69  30.0  1
 8O5  Var_03    C34  C26  C25  C22   108.57  30.0  1
 8O5  Var_04    H15  C34  C26  C25  -107.55  30.0  1
 8O5  Var_05    C16  C07  C05  C03    -1.84  30.0  2
 8O5  Var_06    C26  C25  C22  C20  -148.92  30.0  3
 8O5  Var_07    C76  C73  C70  N68   -52.07  30.0  2
 8O5  Var_08    C07  C05  C03  C02  -178.93   0.0  2
 8O5  Var_09    C73  C70  N68  C66   150.12  30.0  2
 8O5  Var_10    C05  C03  C02  O01    -0.02  30.0  1

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
 8O5  chir_01  C20  C36  N18  C22  negativ
 8O5  chir_03  C40  C42  C57  N38  negativ
 8O5  chir_04  C45  C54  C47  C42  positiv
 8O5  chir_05  C57  O58  C40  C66  positiv
 8O5  chir_06  C25  C22  C26  C34  both

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
 8O5  plan-1  C02  0.020
 8O5  plan-1  C03  0.020
 8O5  plan-1  C05  0.020
 8O5  plan-1  C07  0.020
 8O5  plan-1  H2   0.020
 8O5  plan-1  H3   0.020
 8O5  plan-2  C10  0.020
 8O5  plan-2  C05  0.020
 8O5  plan-2  C07  0.020
 8O5  plan-2  C16  0.020
 8O5  plan-2  C14  0.020
 8O5  plan-2  C12  0.020
 8O5  plan-2  C08  0.020
 8O5  plan-2  H1   0.020
 8O5  plan-2  H4   0.020
 8O5  plan-2  H5   0.020
 8O5  plan-2  H6   0.020
 8O5  plan-2  H7   0.020
 8O5  plan-3  C70  0.020
 8O5  plan-3  C73  0.020
 8O5  plan-3  C74  0.020
 8O5  plan-3  C76  0.020
 8O5  plan-3  C78  0.020
 8O5  plan-3  C80  0.020
 8O5  plan-3  C82  0.020
 8O5  plan-3  H32  0.020
 8O5  plan-3  H33  0.020
 8O5  plan-3  H34  0.020
 8O5  plan-3  H35  0.020
 8O5  plan-3  H36  0.020
 8O5  plan-4  C57  0.020
 8O5  plan-4  C66  0.020
 8O5  plan-4  O67  0.020
 8O5  plan-4  N68  0.020
 8O5  plan-4  C70  0.020
 8O5  plan-4  H29  0.020
 8O5  plan-5  O01  0.020
 8O5  plan-5  C02  0.020
 8O5  plan-5  C03  0.020
 8O5  plan-5  N18  0.020
 8O5  plan-5  C20  0.020
 8O5  plan-5  H8   0.020
 8O5  plan-6  C20  0.020
 8O5  plan-6  C36  0.020
 8O5  plan-6  O37  0.020
 8O5  plan-6  N38  0.020
 8O5  plan-6  C40  0.020
 8O5  plan-6  H17  0.020
 8O5  plan-7  C45  0.020
 8O5  plan-7  C47  0.020
 8O5  plan-7  O48  0.020
 8O5  plan-7  N49  0.020
 8O5  plan-7  C51  0.020
 8O5  plan-7  H22  0.020

