# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:26:51 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NCc3ccccc3
#
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
 E8E  E8E  (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide  ligand  77  39  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E8E
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
 E8E  C10  C  CR16  0  -0.240  -9.0079   1.3130  -1.7399
 E8E  C20  C  CH1   0  -0.248  -1.1100  -0.2263   1.3654
 E8E  O01  O  O     0  -0.498  -3.4395   1.3778   1.4945
 E8E  C02  C  C     0   0.583  -3.3904   0.4354   0.7126
 E8E  C03  C  C1    0  -0.427  -4.5028   0.0869  -0.1998
 E8E  C05  C  C1    0  -0.230  -5.6269   0.8093  -0.2170
 E8E  C07  C  CR6   0   0.149  -6.7963   0.5892  -1.0638
 E8E  C08  C  CR16  0  -0.307  -7.8737   1.4720  -0.9569
 E8E  C12  C  CR16  0  -0.262  -9.0836   0.2645  -2.6455
 E8E  C14  C  CR16  0  -0.233  -8.0185  -0.6236  -2.7614
 E8E  C16  C  CR16  0  -0.316  -6.8876  -0.4642  -1.9801
 E8E  C74  C  CR16  0  -0.307   4.6444  -4.0683  -0.9085
 E8E  C82  C  CR16  0  -0.240   4.4281  -4.7096  -2.1222
 E8E  C80  C  CR16  0  -0.266   3.3017  -4.4105  -2.8752
 E8E  C78  C  CR16  0  -0.244   2.3926  -3.4687  -2.4073
 E8E  C76  C  CR16  0  -0.302   2.6080  -2.8326  -1.1936
 E8E  C73  C  CR6   0   0.073   3.7373  -3.1284  -0.4318
 E8E  C70  C  CH2   0  -0.325   3.9666  -2.4621   0.8987
 E8E  N68  N  NH1   0  -0.628   3.8273  -1.0245   0.8000
 E8E  O67  O  O     0  -0.489   3.0519  -0.6667   2.8996
 E8E  C57  C  CH1   0  -0.088   3.2879   1.2362   1.4771
 E8E  O58  O  OH1   0  -0.670   3.0532   1.9578   2.6517
 E8E  C40  C  CH1   0  -0.103   2.1643   1.4703   0.4554
 E8E  C42  C  CH2   0  -0.409   2.0641   2.9228  -0.0138
 E8E  C45  C  CH1   0  -0.441   3.3470   3.5530  -0.5453
 E8E  C54  C  CH2   0  -0.451   3.1266   4.9481  -1.1368
 E8E  C51  C  CH2   0  -0.262   4.2190   5.0834  -2.1978
 E8E  N49  N  NH1   0  -0.627   4.4559   3.7046  -2.5705
 E8E  C47  C  C     0   0.584   4.0402   2.7996  -1.6733
 E8E  O48  O  O     0  -0.496   4.2216   1.5908  -1.7446
 E8E  N38  N  NH1   0  -0.636   0.9141   1.0420   1.0444
 E8E  C36  C  C     0   0.582   0.0305   0.2235   0.4546
 E8E  O37  O  O     0  -0.488   0.1340  -0.1952  -0.6884
 E8E  C22  C  CH2   0  -0.414  -0.6981  -1.5428   2.0363
 E8E  C25  C  CH1   0  -0.233  -1.6983  -2.0801   3.0598
 E8E  C34  C  CH3   0  -0.651  -1.2117  -3.4316   3.5743
 E8E  C26  C  CH3   0  -0.665  -1.9127  -1.1102   4.2180
 E8E  N18  N  NH1   0  -0.649  -2.3234  -0.3820   0.6088
 E8E  H1   H  HCR6  0   0.261  -9.8320   2.0071  -1.6406
 E8E  H2   H  HCH1  0   0.280  -1.2895   0.5357   2.1240
 E8E  H3   H  H     0   0.272  -4.3703  -0.7679  -0.8541
 E8E  H4   H  H     0   0.261  -5.6958   1.6549   0.4605
 E8E  H5   H  HCR6  0   0.260  -7.8217   2.2922  -0.2511
 E8E  H6   H  HCR6  0   0.262  -9.9665   0.1363  -3.2580
 E8E  H7   H  HCR6  0   0.263  -8.0720  -1.4442  -3.4647
 E8E  H8   H  HCR6  0   0.257  -6.0726  -1.1683  -2.0875
 E8E  H10  H  HCR6  0   0.257   5.1450  -5.4365  -2.4816
 E8E  H11  H  HCR6  0   0.257   3.1334  -4.9040  -3.8235
 E8E  H12  H  HCR6  0   0.255   1.5124  -3.2287  -2.9898
 E8E  H13  H  HCR6  0   0.267   1.8934  -2.0976  -0.8423
 E8E  H14  H  HCH2  0   0.269   3.2400  -2.8222   1.6288
 E8E  H15  H  HCH2  0   0.262   4.9563  -2.7276   1.2803
 E8E  H16  H  HNH1  0   0.402   4.1908  -0.5740  -0.0277
 E8E  H17  H  HCH1  0   0.264   4.2382   1.5511   1.0325
 E8E  H18  H  HOH1  0   0.449   2.8850   1.3099   3.3525
 E8E  H19  H  HCH1  0   0.271   2.3451   0.8376  -0.4101
 E8E  H20  H  HCH2  0   0.249   1.2988   2.9637  -0.7939
 E8E  H21  H  HCH2  0   0.247   1.6988   3.5456   0.8075
 E8E  H22  H  HCH1  0   0.289   4.0845   3.6274   0.2643
 E8E  H23  H  HCH2  0   0.246   2.1439   4.9948  -1.6114
 E8E  H24  H  HCH2  0   0.259   3.1745   5.7376  -0.3895
 E8E  H25  H  HCH2  0   0.252   3.8999   5.6729  -3.0567
 E8E  H26  H  HCH2  0   0.239   5.1258   5.5412  -1.7928
 E8E  H27  H  HNH1  0   0.397   5.0441   3.4484  -3.3487
 E8E  H28  H  HNH1  0   0.395   0.6966   1.3977   1.9630
 E8E  H29  H  HCH2  0   0.239  -0.5371  -2.2954   1.2566
 E8E  H30  H  HCH2  0   0.239   0.2705  -1.3928   2.5249
 E8E  H31  H  HCH1  0   0.224  -2.6587  -2.2356   2.5568
 E8E  H32  H  HCH3  0   0.214  -0.2420  -3.3355   4.0693
 E8E  H33  H  HCH3  0   0.228  -1.9113  -3.8544   4.2967
 E8E  H34  H  HCH3  0   0.226  -1.0981  -4.1519   2.7623
 E8E  H35  H  HCH3  0   0.230  -2.3864  -0.1804   3.9007
 E8E  H36  H  HCH3  0   0.232  -2.5564  -1.5524   4.9800
 E8E  H37  H  HCH3  0   0.215  -0.9624  -0.8557   4.6948
 E8E  H38  H  HNH1  0   0.400  -2.3394  -1.1115  -0.0868
 E8E  C66  C  C     0   0.533   3.3868  -0.2529   1.7971
 E8E  H9   H  HCR6  0   0.254   5.5304  -4.3012  -0.3293

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
 E8E  O48  C47  double    1.224  0.020  1.224
 E8E  C47  N49  single    1.340  0.020  1.340
 E8E  C47  C45  single    1.523  0.020  1.523
 E8E  N49  C51  single    1.448  0.020  1.448
 E8E  C42  C45  single    1.525  0.020  1.525
 E8E  C42  C40  single    1.530  0.020  1.530
 E8E  C45  C54  single    1.531  0.020  1.531
 E8E  O67  C66  double    1.224  0.020  1.224
 E8E  O01  C02  double    1.226  0.020  1.226
 E8E  C34  C25  single    1.526  0.020  1.526
 E8E  C57  C40  single    1.537  0.020  1.537
 E8E  C57  C66  single    1.526  0.020  1.526
 E8E  C57  O58  single    1.398  0.020  1.398
 E8E  N38  C40  single    1.447  0.020  1.447
 E8E  N38  C36  single    1.341  0.020  1.341
 E8E  C51  C54  single    1.529  0.020  1.529
 E8E  C66  N68  single    1.335  0.020  1.335
 E8E  C20  C36  single    1.527  0.020  1.527
 E8E  C20  C22  single    1.534  0.020  1.534
 E8E  C20  N18  single    1.438  0.020  1.438
 E8E  C02  N18  single    1.348  0.020  1.348
 E8E  C02  C03  single    1.480  0.020  1.480
 E8E  C36  O37  double    1.222  0.020  1.222
 E8E  C25  C22  single    1.529  0.020  1.529
 E8E  C25  C26  single    1.526  0.020  1.526
 E8E  N68  C70  single    1.448  0.020  1.448
 E8E  C05  C03  double    1.336  0.020  1.336
 E8E  C05  C07  single    1.461  0.020  1.461
 E8E  C16  C07  aromatic  1.399  0.020  1.399
 E8E  C16  C14  aromatic  1.384  0.020  1.384
 E8E  C70  C73  single    1.506  0.020  1.506
 E8E  C07  C08  aromatic  1.397  0.020  1.397
 E8E  C14  C12  aromatic  1.392  0.020  1.392
 E8E  C73  C74  aromatic  1.391  0.020  1.391
 E8E  C73  C76  aromatic  1.394  0.020  1.394
 E8E  C74  C82  aromatic  1.390  0.020  1.390
 E8E  C08  C10  aromatic  1.387  0.020  1.387
 E8E  C12  C10  aromatic  1.388  0.020  1.388
 E8E  C76  C78  aromatic  1.387  0.020  1.387
 E8E  C82  C80  aromatic  1.387  0.020  1.387
 E8E  C78  C80  aromatic  1.390  0.020  1.390
 E8E  C10  H1   single    0.930  0.020  1.080
 E8E  C20  H2   single    0.970  0.020  1.090
 E8E  C03  H3   single    0.930  0.020  1.080
 E8E  C05  H4   single    0.930  0.020  1.080
 E8E  C08  H5   single    0.930  0.020  1.080
 E8E  C12  H6   single    0.930  0.020  1.080
 E8E  C14  H7   single    0.930  0.020  1.080
 E8E  C16  H8   single    0.930  0.020  1.080
 E8E  C74  H9   single    0.930  0.020  1.080
 E8E  C82  H10  single    0.930  0.020  1.080
 E8E  C80  H11  single    0.930  0.020  1.080
 E8E  C78  H12  single    0.930  0.020  1.080
 E8E  C76  H13  single    0.930  0.020  1.080
 E8E  C70  H14  single    0.970  0.020  1.090
 E8E  C70  H15  single    0.970  0.020  1.090
 E8E  N68  H16  single    0.860  0.020  1.020
 E8E  C57  H17  single    0.970  0.020  1.090
 E8E  O58  H18  single    0.850  0.020  0.980
 E8E  C40  H19  single    0.970  0.020  1.090
 E8E  C42  H20  single    0.970  0.020  1.090
 E8E  C42  H21  single    0.970  0.020  1.090
 E8E  C45  H22  single    0.970  0.020  1.090
 E8E  C54  H23  single    0.970  0.020  1.090
 E8E  C54  H24  single    0.970  0.020  1.090
 E8E  C51  H25  single    0.970  0.020  1.090
 E8E  C51  H26  single    0.970  0.020  1.090
 E8E  N49  H27  single    0.860  0.020  1.020
 E8E  N38  H28  single    0.860  0.020  1.020
 E8E  C22  H29  single    0.970  0.020  1.090
 E8E  C22  H30  single    0.970  0.020  1.090
 E8E  C25  H31  single    0.970  0.020  1.090
 E8E  C34  H32  single    0.970  0.020  1.090
 E8E  C34  H33  single    0.970  0.020  1.090
 E8E  C34  H34  single    0.970  0.020  1.090
 E8E  C26  H35  single    0.970  0.020  1.090
 E8E  C26  H36  single    0.970  0.020  1.090
 E8E  C26  H37  single    0.970  0.020  1.090
 E8E  N18  H38  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
 E8E  H1   C10  C12  120.20  3.000
 E8E  H1   C10  C08  119.83  3.000
 E8E  C12  C10  C08  119.97  3.000
 E8E  H2   C20  N18  107.63  3.000
 E8E  H2   C20  C22  109.86  3.000
 E8E  N18  C20  C22  111.33  3.000
 E8E  H2   C20  C36  109.39  3.000
 E8E  N18  C20  C36  110.37  3.000
 E8E  C22  C20  C36  108.24  3.000
 E8E  N18  C02  C03  113.86  3.000
 E8E  C03  C02  O01  122.97  3.000
 E8E  N18  C02  O01  123.17  3.000
 E8E  H3   C03  C05  121.40  3.000
 E8E  H3   C03  C02  117.75  3.000
 E8E  C05  C03  C02  120.85  3.000
 E8E  H4   C05  C07  115.36  3.000
 E8E  H4   C05  C03  117.80  3.000
 E8E  C07  C05  C03  126.84  3.000
 E8E  C16  C07  C08  118.40  3.000
 E8E  C08  C07  C05  118.55  3.000
 E8E  C16  C07  C05  123.05  3.000
 E8E  H5   C08  C07  119.43  3.000
 E8E  H5   C08  C10  119.58  3.000
 E8E  C07  C08  C10  120.99  3.000
 E8E  H6   C12  C14  120.11  3.000
 E8E  H6   C12  C10  120.23  3.000
 E8E  C14  C12  C10  119.66  3.000
 E8E  H7   C14  C16  119.65  3.000
 E8E  H7   C14  C12  120.02  3.000
 E8E  C16  C14  C12  120.33  3.000
 E8E  H8   C16  C14  118.97  3.000
 E8E  H8   C16  C07  120.37  3.000
 E8E  C14  C16  C07  120.66  3.000
 E8E  H9   C74  C73  119.69  3.000
 E8E  H9   C74  C82  119.65  3.000
 E8E  C73  C74  C82  120.66  3.000
 E8E  H10  C82  C80  120.15  3.000
 E8E  H10  C82  C74  119.79  3.000
 E8E  C80  C82  C74  120.06  3.000
 E8E  H11  C80  C78  120.15  3.000
 E8E  H11  C80  C82  120.23  3.000
 E8E  C78  C80  C82  119.62  3.000
 E8E  H12  C78  C76  119.70  3.000
 E8E  H12  C78  C80  120.06  3.000
 E8E  C76  C78  C80  120.24  3.000
 E8E  H13  C76  C73  120.06  3.000
 E8E  H13  C76  C78  119.49  3.000
 E8E  C73  C76  C78  120.44  3.000
 E8E  C70  C73  C76  120.83  3.000
 E8E  C76  C73  C74  118.98  3.000
 E8E  C70  C73  C74  120.18  3.000
 E8E  H15  C70  H14  106.80  3.000
 E8E  H15  C70  N68  110.61  3.000
 E8E  H14  C70  N68  108.01  3.000
 E8E  H15  C70  C73  109.81  3.000
 E8E  H14  C70  C73  110.11  3.000
 E8E  N68  C70  C73  111.38  3.000
 E8E  H16  N68  C66  118.22  3.000
 E8E  H16  N68  C70  117.65  3.000
 E8E  C66  N68  C70  123.68  3.000
 E8E  H17  C57  C40  108.71  3.000
 E8E  H17  C57  O58  109.77  3.000
 E8E  C40  C57  O58  110.93  3.000
 E8E  H17  C57  C66  108.01  3.000
 E8E  O58  C57  C66  109.77  3.000
 E8E  C40  C57  C66  109.60  3.000
 E8E  H18  O58  C57  106.95  3.000
 E8E  H19  C40  N38  107.19  3.000
 E8E  H19  C40  C42  108.62  3.000
 E8E  N38  C40  C42  110.45  3.000
 E8E  H19  C40  C57  108.60  3.000
 E8E  N38  C40  C57  108.43  3.000
 E8E  C42  C40  C57  113.36  3.000
 E8E  H21  C42  H20  106.31  3.000
 E8E  H21  C42  C45  107.90  3.000
 E8E  H20  C42  C45  108.95  3.000
 E8E  H21  C42  C40  109.40  3.000
 E8E  H20  C42  C40  107.47  3.000
 E8E  C45  C42  C40  116.37  3.000
 E8E  H22  C45  C47  105.90  3.000
 E8E  H22  C45  C54  108.66  3.000
 E8E  C47  C45  C54  103.30  3.000
 E8E  H22  C45  C42  109.64  3.000
 E8E  C54  C45  C42  112.96  3.000
 E8E  C47  C45  C42  115.88  3.000
 E8E  H24  C54  H23  107.88  3.000
 E8E  H24  C54  C51  112.39  3.000
 E8E  H23  C54  C51  109.72  3.000
 E8E  H24  C54  C45  112.92  3.000
 E8E  H23  C54  C45  109.65  3.000
 E8E  C51  C54  C45  104.24  3.000
 E8E  H26  C51  H25  107.96  3.000
 E8E  H26  C51  N49  110.99  3.000
 E8E  H25  C51  N49  111.12  3.000
 E8E  H26  C51  C54  111.87  3.000
 E8E  H25  C51  C54  112.69  3.000
 E8E  N49  C51  C54  102.19  3.000
 E8E  H27  N49  C47  121.72  3.000
 E8E  H27  N49  C51  122.41  3.000
 E8E  C47  N49  C51  114.83  3.000
 E8E  O48  C47  N49  125.56  3.000
 E8E  N49  C47  C45  107.63  3.000
 E8E  O48  C47  C45  126.79  3.000
 E8E  H28  N38  C36  118.26  3.000
 E8E  H28  N38  C40  116.91  3.000
 E8E  C36  N38  C40  124.82  3.000
 E8E  O37  C36  N38  124.39  3.000
 E8E  O37  C36  C20  121.35  3.000
 E8E  N38  C36  C20  114.17  3.000
 E8E  H30  C22  H29  106.36  3.000
 E8E  H30  C22  C25  109.15  3.000
 E8E  H29  C22  C25  109.34  3.000
 E8E  H30  C22  C20  108.37  3.000
 E8E  H29  C22  C20  108.53  3.000
 E8E  C25  C22  C20  114.76  3.000
 E8E  H31  C25  C26  108.40  3.000
 E8E  H31  C25  C34  107.99  3.000
 E8E  C26  C25  C34  110.61  3.000
 E8E  H31  C25  C22  108.43  3.000
 E8E  C26  C25  C22  112.13  3.000
 E8E  C34  C25  C22  109.18  3.000
 E8E  H34  C34  H33  107.68  3.000
 E8E  H34  C34  H32  107.62  3.000
 E8E  H33  C34  H32  107.65  3.000
 E8E  H34  C34  C25  111.53  3.000
 E8E  H33  C34  C25  111.23  3.000
 E8E  H32  C34  C25  110.96  3.000
 E8E  H37  C26  H36  107.61  3.000
 E8E  H37  C26  H35  107.82  3.000
 E8E  H36  C26  H35  107.00  3.000
 E8E  H37  C26  C25  110.91  3.000
 E8E  H36  C26  C25  110.82  3.000
 E8E  H35  C26  C25  112.47  3.000
 E8E  H38  N18  C02  118.64  3.000
 E8E  H38  N18  C20  117.04  3.000
 E8E  C02  N18  C20  124.16  3.000
 E8E  C57  C66  O67  120.05  3.000
 E8E  C57  C66  N68  115.38  3.000
 E8E  O67  C66  N68  124.56  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
 E8E  CONST_01  C16  C07  C08  C10    0.00   0.0  0
 E8E  CONST_02  C16  C14  C12  C10    0.00   0.0  0
 E8E  CONST_03  C12  C14  C16  C07    0.00   0.0  0
 E8E  CONST_04  C12  C10  C08  C07    0.00   0.0  0
 E8E  CONST_05  C14  C16  C07  C08    0.00   0.0  0
 E8E  CONST_06  C14  C12  C10  C08    0.00   0.0  0
 E8E  CONST_07  C78  C76  C73  C74    0.00   0.0  0
 E8E  CONST_08  C78  C80  C82  C74    0.00   0.0  0
 E8E  CONST_09  C76  C73  C74  C82    0.00   0.0  0
 E8E  CONST_10  C76  C78  C80  C82    0.00   0.0  0
 E8E  CONST_11  C73  C74  C82  C80    0.00   0.0  0
 E8E  CONST_12  C73  C76  C78  C80    0.00   0.0  0
 E8E  CONST_13  C51  N49  C47  C45    0.00   0.0  0
 E8E  CONST_14  C05  C07  C08  C10  180.00   0.0  0
 E8E  CONST_15  C14  C16  C07  C05  180.00   0.0  0
 E8E  CONST_16  C70  C73  C74  C82  180.00   0.0  0
 E8E  CONST_17  C70  C73  C76  C78  180.00   0.0  0
 E8E  CONST_18  O48  C47  N49  C51  180.00   0.0  0
 E8E  CONST_19  H7   C14  C12  C10  180.00   0.0  0
 E8E  CONST_20  H1   C10  C08  C07  180.00   0.0  0
 E8E  CONST_21  H8   C16  C07  C08  180.00   0.0  0
 E8E  CONST_22  H6   C12  C10  C08  180.00   0.0  0
 E8E  CONST_23  H5   C08  C10  C12  180.00   0.0  0
 E8E  CONST_24  H13  C76  C73  C74  180.00   0.0  0
 E8E  CONST_25  H11  C80  C82  C74  180.00   0.0  0
 E8E  CONST_26  H12  C78  C80  C82  180.00   0.0  0
 E8E  CONST_27  H9   C74  C82  C80  180.00   0.0  0
 E8E  CONST_28  H10  C82  C80  C78  180.00   0.0  0
 E8E  CONST_29  H27  N49  C47  C45  180.00   0.0  0
 E8E  CONST_30  C40  N38  C36  C20  180.00   0.0  0
 E8E  CONST_31  O01  C02  N18  C20    0.00   0.0  0
 E8E  CONST_32  C03  C02  N18  C20  180.00   0.0  0
 E8E  CONST_33  O67  C66  N68  C70    0.00   0.0  0
 E8E  CONST_34  C57  C66  N68  C70  180.00   0.0  0
 E8E  CONST_35  O37  C36  N38  C40    0.00   0.0  0
 E8E  CONST_36  H28  N38  C36  C20    0.00   0.0  0
 E8E  CONST_37  H38  N18  C02  O01  180.00   0.0  0
 E8E  CONST_38  H16  N68  C66  O67  180.00   0.0  0
 E8E  Var_01    N49  C51  C54  C45   27.06  30.0  1
 E8E  Var_02    C47  N49  C51  C54  -19.81  30.0  1
 E8E  Var_03    C16  C07  C05  C03    1.15  30.0  2
 E8E  Var_04    N68  C70  C73  C74  130.92  30.0  2
 E8E  Var_05    C07  C05  C03  C02  179.63   0.0  2
 E8E  Var_06    C66  N68  C70  C73  148.83  30.0  1
 E8E  Var_07    C34  C25  C22  C20  176.16  30.0  3
 E8E  Var_08    C05  C03  C02  O01    0.62  30.0  2
 E8E  Var_09    H32  C34  C25  C22   61.14  30.0  3
 E8E  Var_10    H35  C26  C25  C22   65.56  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
 E8E  chir_01  C20  C36  C22  N18  positiv
 E8E  chir_02  C57  O58  C40  C66  positiv
 E8E  chir_03  C40  N38  C42  C57  negativ
 E8E  chir_04  C45  C47  C42  C54  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
 E8E  plan-1  C02  0.020
 E8E  plan-1  C03  0.020
 E8E  plan-1  C05  0.020
 E8E  plan-1  C07  0.020
 E8E  plan-1  H3   0.020
 E8E  plan-1  H4   0.020
 E8E  plan-2  C10  0.020
 E8E  plan-2  C05  0.020
 E8E  plan-2  C07  0.020
 E8E  plan-2  C08  0.020
 E8E  plan-2  C12  0.020
 E8E  plan-2  C14  0.020
 E8E  plan-2  C16  0.020
 E8E  plan-2  H1   0.020
 E8E  plan-2  H5   0.020
 E8E  plan-2  H6   0.020
 E8E  plan-2  H7   0.020
 E8E  plan-2  H8   0.020
 E8E  plan-3  C74  0.020
 E8E  plan-3  C82  0.020
 E8E  plan-3  C80  0.020
 E8E  plan-3  C78  0.020
 E8E  plan-3  C76  0.020
 E8E  plan-3  C73  0.020
 E8E  plan-3  C70  0.020
 E8E  plan-3  H10  0.020
 E8E  plan-3  H11  0.020
 E8E  plan-3  H12  0.020
 E8E  plan-3  H13  0.020
 E8E  plan-3  H9   0.020
 E8E  plan-4  C20  0.020
 E8E  plan-4  C40  0.020
 E8E  plan-4  N38  0.020
 E8E  plan-4  C36  0.020
 E8E  plan-4  O37  0.020
 E8E  plan-4  H28  0.020
 E8E  plan-5  C70  0.020
 E8E  plan-5  N68  0.020
 E8E  plan-5  O67  0.020
 E8E  plan-5  C57  0.020
 E8E  plan-5  H16  0.020
 E8E  plan-5  C66  0.020
 E8E  plan-6  C20  0.020
 E8E  plan-6  O01  0.020
 E8E  plan-6  C02  0.020
 E8E  plan-6  C03  0.020
 E8E  plan-6  N18  0.020
 E8E  plan-6  H38  0.020
 E8E  plan-7  C45  0.020
 E8E  plan-7  C51  0.020
 E8E  plan-7  N49  0.020
 E8E  plan-7  C47  0.020
 E8E  plan-7  O48  0.020
 E8E  plan-7  H27  0.020

