# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 04:50:26 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: 2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5cc(CN(CC(O)=O)CC(O)=O)nc(CN(CC(O)=O)CC(O)=O)c5
#
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
 EEU  EEU  '2-[[6-[(bis(carboxymethyl)amino)methyl]-4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid'  ligand  85  48  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EEU
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
 EEU  C1   C  CSP    0   0.074  -13.3215   2.1353  -26.1465
 EEU  C2   C  CSP    0   0.236  -12.8388   1.8658  -25.0767
 EEU  C3   C  CT     0   0.113  -12.3535   1.5098  -23.7411
 EEU  O1   O  OH1    0  -0.669  -11.8365   2.7002  -23.1986
 EEU  C4   C  CH2    0  -0.488  -11.3115   0.3539  -23.8363
 EEU  C5   C  CH2    0  -0.444  -12.0965  -0.9628  -23.6595
 EEU  C6   C  CH1    0  -0.204  -13.5596  -0.5235  -23.6031
 EEU  C7   C  CH1    0  -0.233  -14.6008  -1.4478  -23.0007
 EEU  C8   C  CH2    0  -0.428  -14.6344  -2.8221  -23.6519
 EEU  C9   C  CH2    0  -0.507  -15.5857  -3.7284  -22.8889
 EEU  C10  C  CT     0  -0.097  -13.5147   0.8526  -22.9292
 EEU  C11  C  CH3    0  -0.708  -13.0914   0.7797  -21.4570
 EEU  C12  C  CH2    0  -0.419  -14.8865   1.5114  -23.0286
 EEU  C13  C  CH2    0  -0.445  -15.9907   0.6002  -22.4836
 EEU  C14  C  CH1    0  -0.268  -15.9765  -0.7805  -23.1519
 EEU  C15  C  CR6    0   0.102  -17.1010  -1.6977  -22.7069
 EEU  C16  C  CR16   0  -0.308  -18.3758  -1.1944  -22.4382
 EEU  C17  C  CR6    0   0.074  -16.9194  -3.0818  -22.6130
 EEU  C18  C  CR16   0  -0.432  -17.9840  -3.9032  -22.2448
 EEU  C19  C  CR6    0   0.352  -19.2398  -3.3802  -21.9709
 EEU  O2   O  OH1    0  -0.636  -20.2928  -4.1483  -21.6163
 EEU  C20  C  CR16   0  -0.340  -19.4352  -2.0059  -22.0726
 EEU  C21  C  CR6    0  -0.068  -14.0314   2.4287  -27.3453
 EEU  C22  C  CR16   0  -0.391  -15.3029   1.8929  -27.5369
 EEU  C23  C  CR16   0  -0.389  -13.5156   3.2679  -28.3296
 EEU  C24  C  CR6    0   0.245  -16.0250   2.2688  -28.6594
 EEU  C25  C  CR6    0   0.198  -14.2908   3.5485  -29.4479
 EEU  N1   N  N      0  -0.420  -15.5227   3.0702  -29.5938
 EEU  C26  C  CH2    0  -0.350  -17.4365   1.7904  -28.8744
 EEU  C27  C  CH2    0  -0.321  -13.7575   4.4267  -30.5499
 EEU  N2   N  NT     0  -0.392  -18.4248   2.7756  -28.4729
 EEU  N3   N  NT     0  -0.399  -13.7876   3.7808  -31.8468
 EEU  O3   O  O      0  -0.596  -17.0042   4.7209  -26.9056
 EEU  O4   O  O      0  -0.597  -20.3189   4.8143  -28.7861
 EEU  O5   O  OC    -1  -0.598  -15.6511   5.7115  -32.7232
 EEU  O6   O  OC    -1  -0.598  -14.1251   1.7541  -33.7605
 EEU  C28  C  CH2    0  -0.412  -18.5258   2.8702  -27.0298
 EEU  C29  C  CH2    0  -0.411  -19.7082   2.5076  -29.0886
 EEU  C30  C  CH2    0  -0.420  -13.4586   4.7289  -32.8918
 EEU  C31  C  CH2    0  -0.414  -12.9012   2.6356  -31.8853
 EEU  C32  C  C      0   0.405  -17.4859   3.7501  -26.2970
 EEU  C33  C  C      0   0.384  -20.7263   3.6719  -29.0621
 EEU  C34  C  C      0   0.386  -14.5121   5.8116  -33.2155
 EEU  C35  C  C      0   0.387  -13.1017   1.6500  -33.0605
 EEU  O7   O  OC    -1  -0.624  -17.2855   3.4383  -25.1018
 EEU  O8   O  OC    -1  -0.621  -21.8900   3.3423  -29.3725
 EEU  O9   O  O      0  -0.622  -14.1074   6.6953  -33.9998
 EEU  O10  O  O      0  -0.621  -12.2014   0.7912  -33.1655
 EEU  H1   H  HOH1   0   0.453  -11.3819   2.4879  -22.3760
 EEU  H2   H  HCH2   0   0.249  -10.5712   0.4823  -23.0429
 EEU  H3   H  HCH2   0   0.253  -10.7631   0.3939  -24.7774
 EEU  H4   H  HCH2   0   0.240  -11.9120  -1.6628  -24.4744
 EEU  H5   H  HCH2   0   0.228  -11.8012  -1.4671  -22.7365
 EEU  H6   H  HCH1   0   0.229  -13.8790  -0.3531  -24.6416
 EEU  H7   H  HCH1   0   0.217  -14.3926  -1.5905  -21.9313
 EEU  H8   H  HCH2   0   0.240  -13.6394  -3.2722  -23.6715
 EEU  H9   H  HCH2   0   0.217  -14.9553  -2.7216  -24.6946
 EEU  H10  H  HCH2   0   0.245  -15.7395  -4.6678  -23.4254
 EEU  H11  H  HCH2   0   0.241  -15.1241  -4.0017  -21.9339
 EEU  H12  H  HCH3   0   0.242  -12.0972   0.3551  -21.3066
 EEU  H13  H  HCH3   0   0.238  -13.0968   1.7749  -21.0084
 EEU  H14  H  HCH3   0   0.250  -13.7793   0.1726  -20.8712
 EEU  H15  H  HCH2   0   0.226  -14.8972   2.4651  -22.4935
 EEU  H16  H  HCH2   0   0.235  -15.1184   1.7357  -24.0725
 EEU  H17  H  HCH2   0   0.237  -16.9449   1.0994  -22.6607
 EEU  H18  H  HCH2   0   0.221  -15.9047   0.4801  -21.3997
 EEU  H19  H  HCH1   0   0.228  -16.1117  -0.6066  -24.2311
 EEU  H20  H  HCR6   0   0.241  -18.5606  -0.1312  -22.5200
 EEU  H21  H  HCR6   0   0.254  -17.8220  -4.9755  -22.1805
 EEU  H22  H  HOH1   0   0.469  -20.0326  -5.0755  -21.5837
 EEU  H23  H  HCR6   0   0.252  -20.4100  -1.5786  -21.8724
 EEU  H24  H  HCR6   0   0.263  -15.7333   1.2231  -26.8039
 EEU  H25  H  HCR6   0   0.260  -12.5231   3.6875  -28.2309
 EEU  H26  H  HCH2   0   0.198  -17.5808   0.8253  -28.3575
 EEU  H27  H  HCH2   0   0.240  -17.5550   1.5962  -29.9426
 EEU  H28  H  HCH2   0   0.193  -12.7424   4.7653  -30.2768
 EEU  H29  H  HCH2   0   0.249  -14.3807   5.3221  -30.5981
 EEU  H34  H  HCH2   0   0.233  -19.4936   3.3183  -26.7868
 EEU  H35  H  HCH2   0   0.173  -18.5412   1.8698  -26.5649
 EEU  H36  H  HCH2   0   0.178  -20.1969   1.6093  -28.6724
 EEU  H37  H  HCH2   0   0.226  -19.5372   2.2779  -30.1467
 EEU  H38  H  HCH2   0   0.236  -13.3034   4.1691  -33.8169
 EEU  H39  H  HCH2   0   0.173  -12.4954   5.2319  -32.6891
 EEU  H40  H  HCH2   0   0.233  -13.0498   2.0438  -30.9747
 EEU  H41  H  HCH2   0   0.177  -11.8387   2.9379  -31.8585

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
 EEU  O9   C34  deloc     1.249  0.020  1.249
 EEU  O5   C34  deloc     1.245  0.020  1.245
 EEU  O10  C35  deloc     1.249  0.020  1.249
 EEU  C34  C30  single    1.545  0.020  1.545
 EEU  C35  O6   deloc     1.244  0.020  1.244
 EEU  C35  C31  single    1.547  0.020  1.547
 EEU  O4   C33  deloc     1.244  0.020  1.244
 EEU  C30  N3   single    1.449  0.020  1.449
 EEU  C33  O8   deloc     1.249  0.020  1.249
 EEU  C33  C29  single    1.547  0.020  1.547
 EEU  C31  N3   single    1.449  0.020  1.449
 EEU  N3   C27  single    1.449  0.020  1.449
 EEU  C29  N2   single    1.448  0.020  1.448
 EEU  O3   C32  deloc     1.243  0.020  1.243
 EEU  C27  C25  single    1.507  0.020  1.507
 EEU  N2   C28  single    1.450  0.020  1.450
 EEU  N2   C26  single    1.452  0.020  1.452
 EEU  N1   C25  aromatic  1.329  0.020  1.329
 EEU  N1   C24  aromatic  1.330  0.020  1.330
 EEU  C28  C32  single    1.547  0.020  1.547
 EEU  C32  O7   deloc     1.251  0.020  1.251
 EEU  C25  C23  aromatic  1.389  0.020  1.389
 EEU  C26  C24  single    1.506  0.020  1.506
 EEU  C24  C22  aromatic  1.387  0.020  1.387
 EEU  C23  C21  aromatic  1.393  0.020  1.393
 EEU  C22  C21  aromatic  1.393  0.020  1.393
 EEU  C21  C1   single    1.424  0.020  1.424
 EEU  C1   C2   triple    1.204  0.020  1.204
 EEU  C2   C3   single    1.465  0.020  1.465
 EEU  C5   C4   single    1.543  0.020  1.543
 EEU  C5   C6   single    1.529  0.020  1.529
 EEU  C4   C3   single    1.559  0.020  1.559
 EEU  C8   C9   single    1.519  0.020  1.519
 EEU  C8   C7   single    1.521  0.020  1.521
 EEU  C6   C7   single    1.517  0.020  1.517
 EEU  C6   C10  single    1.533  0.020  1.533
 EEU  C3   O1   single    1.407  0.020  1.407
 EEU  C3   C10  single    1.562  0.020  1.562
 EEU  C9   C17  single    1.508  0.020  1.508
 EEU  C7   C14  single    1.536  0.020  1.536
 EEU  C10  C12  single    1.525  0.020  1.525
 EEU  C10  C11  single    1.534  0.020  1.534
 EEU  C14  C15  single    1.518  0.020  1.518
 EEU  C14  C13  single    1.534  0.020  1.534
 EEU  C17  C15  aromatic  1.399  0.020  1.399
 EEU  C17  C18  aromatic  1.394  0.020  1.394
 EEU  C12  C13  single    1.532  0.020  1.532
 EEU  C15  C16  aromatic  1.397  0.020  1.397
 EEU  C18  C19  aromatic  1.388  0.020  1.388
 EEU  C16  C20  aromatic  1.384  0.020  1.384
 EEU  C19  C20  aromatic  1.392  0.020  1.392
 EEU  C19  O2   single    1.351  0.020  1.351
 EEU  O1   H1   single    0.850  0.020  0.980
 EEU  C4   H2   single    0.970  0.020  1.090
 EEU  C4   H3   single    0.970  0.020  1.090
 EEU  C5   H4   single    0.970  0.020  1.090
 EEU  C5   H5   single    0.970  0.020  1.090
 EEU  C6   H6   single    0.970  0.020  1.090
 EEU  C7   H7   single    0.970  0.020  1.090
 EEU  C8   H8   single    0.970  0.020  1.090
 EEU  C8   H9   single    0.970  0.020  1.090
 EEU  C9   H10  single    0.970  0.020  1.090
 EEU  C9   H11  single    0.970  0.020  1.090
 EEU  C11  H12  single    0.970  0.020  1.090
 EEU  C11  H13  single    0.970  0.020  1.090
 EEU  C11  H14  single    0.970  0.020  1.090
 EEU  C12  H15  single    0.970  0.020  1.090
 EEU  C12  H16  single    0.970  0.020  1.090
 EEU  C13  H17  single    0.970  0.020  1.090
 EEU  C13  H18  single    0.970  0.020  1.090
 EEU  C14  H19  single    0.970  0.020  1.090
 EEU  C16  H20  single    0.930  0.020  1.080
 EEU  C18  H21  single    0.930  0.020  1.080
 EEU  O2   H22  single    0.850  0.020  0.980
 EEU  C20  H23  single    0.930  0.020  1.080
 EEU  C22  H24  single    0.930  0.020  1.080
 EEU  C23  H25  single    0.930  0.020  1.080
 EEU  C26  H26  single    0.970  0.020  1.090
 EEU  C26  H27  single    0.970  0.020  1.090
 EEU  C27  H28  single    0.970  0.020  1.090
 EEU  C27  H29  single    0.970  0.020  1.090
 EEU  C28  H34  single    0.970  0.020  1.090
 EEU  C28  H35  single    0.970  0.020  1.090
 EEU  C29  H36  single    0.970  0.020  1.090
 EEU  C29  H37  single    0.970  0.020  1.090
 EEU  C30  H38  single    0.970  0.020  1.090
 EEU  C30  H39  single    0.970  0.020  1.090
 EEU  C31  H40  single    0.970  0.020  1.090
 EEU  C31  H41  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
 EEU  C21  C1   C2   180.00  3.000
 EEU  C3   C2   C1   180.00  3.000
 EEU  C10  C3   C4   102.51  3.000
 EEU  C10  C3   O1   115.40  3.000
 EEU  C4   C3   O1   113.91  3.000
 EEU  C10  C3   C2   109.26  3.000
 EEU  O1   C3   C2   105.53  3.000
 EEU  C4   C3   C2   110.24  3.000
 EEU  H1   O1   C3   108.43  3.000
 EEU  H3   C4   H2   106.37  3.000
 EEU  H3   C4   C5   112.72  3.000
 EEU  H2   C4   C5   111.21  3.000
 EEU  H3   C4   C3   111.21  3.000
 EEU  H2   C4   C3   108.74  3.000
 EEU  C5   C4   C3   106.59  3.000
 EEU  H5   C5   H4   106.83  3.000
 EEU  H5   C5   C6   111.11  3.000
 EEU  H4   C5   C6   111.97  3.000
 EEU  H5   C5   C4   110.68  3.000
 EEU  H4   C5   C4   112.10  3.000
 EEU  C6   C5   C4   104.24  3.000
 EEU  H6   C6   C10  106.53  3.000
 EEU  H6   C6   C7   105.66  3.000
 EEU  C10  C6   C7   113.11  3.000
 EEU  H6   C6   C5   106.72  3.000
 EEU  C10  C6   C5   104.25  3.000
 EEU  C7   C6   C5   119.76  3.000
 EEU  H7   C7   C14  108.78  3.000
 EEU  H7   C7   C8   107.67  3.000
 EEU  C14  C7   C8   109.30  3.000
 EEU  H7   C7   C6   109.61  3.000
 EEU  C14  C7   C6   108.11  3.000
 EEU  C8   C7   C6   113.31  3.000
 EEU  H9   C8   H8   106.71  3.000
 EEU  H9   C8   C9   110.44  3.000
 EEU  H8   C8   C9   109.49  3.000
 EEU  H9   C8   C7   109.33  3.000
 EEU  H8   C8   C7   111.09  3.000
 EEU  C9   C8   C7   109.74  3.000
 EEU  H11  C9   H10  105.83  3.000
 EEU  H11  C9   C17  108.68  3.000
 EEU  H10  C9   C17  109.52  3.000
 EEU  H11  C9   C8   108.83  3.000
 EEU  H10  C9   C8   110.75  3.000
 EEU  C17  C9   C8   112.95  3.000
 EEU  C12  C10  C11  109.35  3.000
 EEU  C11  C10  C6   112.80  3.000
 EEU  C12  C10  C6   109.44  3.000
 EEU  C11  C10  C3   108.29  3.000
 EEU  C12  C10  C3   116.95  3.000
 EEU  C6   C10  C3    99.85  3.000
 EEU  H14  C11  H13  106.51  3.000
 EEU  H14  C11  H12  106.53  3.000
 EEU  H13  C11  H12  107.61  3.000
 EEU  H14  C11  C10  111.63  3.000
 EEU  H13  C11  C10  110.47  3.000
 EEU  H12  C11  C10  113.72  3.000
 EEU  H16  C12  H15  106.64  3.000
 EEU  H16  C12  C13  108.00  3.000
 EEU  H15  C12  C13  109.73  3.000
 EEU  H16  C12  C10  109.99  3.000
 EEU  H15  C12  C10  110.71  3.000
 EEU  C13  C12  C10  111.61  3.000
 EEU  H18  C13  H17  106.24  3.000
 EEU  H18  C13  C14  109.40  3.000
 EEU  H17  C13  C14  110.43  3.000
 EEU  H18  C13  C12  111.17  3.000
 EEU  H17  C13  C12  107.48  3.000
 EEU  C14  C13  C12  111.95  3.000
 EEU  H19  C14  C15  106.96  3.000
 EEU  H19  C14  C13  106.48  3.000
 EEU  C15  C14  C13  114.16  3.000
 EEU  H19  C14  C7   105.96  3.000
 EEU  C13  C14  C7   110.87  3.000
 EEU  C15  C14  C7   111.84  3.000
 EEU  C17  C15  C16  117.52  3.000
 EEU  C16  C15  C14  120.99  3.000
 EEU  C17  C15  C14  121.42  3.000
 EEU  H20  C16  C20  117.74  3.000
 EEU  H20  C16  C15  119.70  3.000
 EEU  C20  C16  C15  122.57  3.000
 EEU  C18  C17  C15  120.09  3.000
 EEU  C18  C17  C9   118.11  3.000
 EEU  C15  C17  C9   121.80  3.000
 EEU  H21  C18  C19  119.68  3.000
 EEU  H21  C18  C17  118.90  3.000
 EEU  C19  C18  C17  121.41  3.000
 EEU  C20  C19  O2   118.12  3.000
 EEU  O2   C19  C18  122.89  3.000
 EEU  C20  C19  C18  118.99  3.000
 EEU  H22  O2   C19  110.21  3.000
 EEU  H23  C20  C19  120.16  3.000
 EEU  H23  C20  C16  120.44  3.000
 EEU  C19  C20  C16  119.40  3.000
 EEU  C23  C21  C22  118.21  3.000
 EEU  C22  C21  C1   119.45  3.000
 EEU  C23  C21  C1   122.32  3.000
 EEU  H24  C22  C24  120.60  3.000
 EEU  H24  C22  C21  120.52  3.000
 EEU  C24  C22  C21  118.84  3.000
 EEU  H25  C23  C25  120.45  3.000
 EEU  H25  C23  C21  120.60  3.000
 EEU  C25  C23  C21  118.95  3.000
 EEU  C26  C24  N1   116.44  3.000
 EEU  C26  C24  C22  121.17  3.000
 EEU  N1   C24  C22  122.38  3.000
 EEU  C27  C25  N1   117.22  3.000
 EEU  N1   C25  C23  122.19  3.000
 EEU  C27  C25  C23  120.59  3.000
 EEU  C25  N1   C24  119.33  3.000
 EEU  H27  C26  H26  106.75  3.000
 EEU  H27  C26  N2   108.50  3.000
 EEU  H26  C26  N2   112.00  3.000
 EEU  H27  C26  C24  107.33  3.000
 EEU  H26  C26  C24  109.47  3.000
 EEU  N2   C26  C24  112.52  3.000
 EEU  H29  C27  H28  106.51  3.000
 EEU  H29  C27  N3   108.31  3.000
 EEU  H28  C27  N3   112.15  3.000
 EEU  H29  C27  C25  107.95  3.000
 EEU  H28  C27  C25  108.86  3.000
 EEU  N3   C27  C25  112.79  3.000
 EEU  C29  N2   C28  111.93  3.000
 EEU  C28  N2   C26  111.53  3.000
 EEU  C29  N2   C26  111.10  3.000
 EEU  C31  N3   C30  111.05  3.000
 EEU  C31  N3   C27  111.31  3.000
 EEU  C30  N3   C27  110.43  3.000
 EEU  H35  C28  H34  105.40  3.000
 EEU  H35  C28  C32  109.00  3.000
 EEU  H34  C28  C32  104.87  3.000
 EEU  H35  C28  N2   111.17  3.000
 EEU  H34  C28  N2   108.03  3.000
 EEU  C32  C28  N2   117.51  3.000
 EEU  H37  C29  H36  105.21  3.000
 EEU  H37  C29  C33  106.08  3.000
 EEU  H36  C29  C33  108.34  3.000
 EEU  H37  C29  N2   108.11  3.000
 EEU  H36  C29  N2   112.48  3.000
 EEU  C33  C29  N2   115.89  3.000
 EEU  H39  C30  H38  105.35  3.000
 EEU  H39  C30  C34  108.28  3.000
 EEU  H38  C30  C34  106.17  3.000
 EEU  H39  C30  N3   111.31  3.000
 EEU  H38  C30  N3   107.93  3.000
 EEU  C34  C30  N3   117.05  3.000
 EEU  H41  C31  H40  104.95  3.000
 EEU  H41  C31  C35  108.50  3.000
 EEU  H40  C31  C35  105.64  3.000
 EEU  H41  C31  N3   111.80  3.000
 EEU  H40  C31  N3   108.77  3.000
 EEU  C35  C31  N3   116.39  3.000
 EEU  O7   C32  C28  114.73  3.000
 EEU  O7   C32  O3   126.89  3.000
 EEU  C28  C32  O3   118.22  3.000
 EEU  O8   C33  C29  114.23  3.000
 EEU  C29  C33  O4   118.66  3.000
 EEU  O8   C33  O4   127.07  3.000
 EEU  O9   C34  C30  113.98  3.000
 EEU  C30  C34  O5   118.99  3.000
 EEU  O9   C34  O5   126.99  3.000
 EEU  O10  C35  C31  114.12  3.000
 EEU  C31  C35  O6   118.73  3.000
 EEU  O10  C35  O6   127.10  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
 EEU  CONST_01  C19  C18  C17  C15     0.00   0.0  0
 EEU  CONST_02  C19  C20  C16  C15     0.00   0.0  0
 EEU  CONST_03  C18  C17  C15  C16     0.00   0.0  0
 EEU  CONST_04  C18  C19  C20  C16     0.00   0.0  0
 EEU  CONST_05  C20  C16  C15  C17     0.00   0.0  0
 EEU  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 EEU  CONST_07  N1   C25  C23  C21     0.00   0.0  0
 EEU  CONST_08  N1   C24  C22  C21     0.00   0.0  0
 EEU  CONST_09  C25  N1   C24  C22     0.00   0.0  0
 EEU  CONST_10  C25  C23  C21  C22     0.00   0.0  0
 EEU  CONST_11  C24  N1   C25  C23     0.00   0.0  0
 EEU  CONST_12  C24  C22  C21  C23     0.00   0.0  0
 EEU  CONST_13  C25  C23  C21  C1    180.00   0.0  0
 EEU  CONST_14  C24  C22  C21  C1    180.00   0.0  0
 EEU  CONST_15  O2   C19  C20  C16   180.00   0.0  0
 EEU  CONST_16  O2   C19  C18  C17   180.00   0.0  0
 EEU  CONST_17  C27  C25  C23  C21   180.00   0.0  0
 EEU  CONST_18  C26  C24  C22  C21   180.00   0.0  0
 EEU  CONST_19  C27  C25  N1   C24   180.00   0.0  0
 EEU  CONST_20  C26  C24  N1   C25   180.00   0.0  0
 EEU  CONST_21  H21  C18  C17  C9      0.00   0.0  0
 EEU  CONST_22  H20  C16  C15  C14     0.00   0.0  0
 EEU  CONST_23  H23  C20  C16  C15   180.00   0.0  0
 EEU  CONST_24  H25  C23  C21  C22   180.00   0.0  0
 EEU  CONST_25  H24  C22  C21  C23   180.00   0.0  0
 EEU  Var_01    C6   C5   C4   C3      5.13  30.0  1
 EEU  Var_02    C17  C9   C8   C7     48.17  30.0  1
 EEU  Var_03    C15  C17  C9   C8    -17.13  30.0  1
 EEU  Var_04    C14  C13  C12  C10   -54.04  30.0  1
 EEU  Var_05    N2   C26  C24  C22    98.46  30.0  2
 EEU  Var_06    N3   C27  C25  C23   124.09  30.0  2
 EEU  Var_07    C29  N2   C26  C24   160.46  30.0  1
 EEU  Var_08    C30  N3   C27  C25   171.36  30.0  2
 EEU  Var_09    C33  C29  N2   C26  -163.84  30.0  3
 EEU  Var_10    C32  C28  N2   C26    82.33  30.0  3
 EEU  Var_11    C34  C30  N3   C27   -71.16  30.0  1
 EEU  Var_12    C35  C31  N3   C27   164.73  30.0  2
 EEU  Var_13    O4   C33  C29  N2     14.64  30.0  2
 EEU  Var_14    O3   C32  C28  N2     29.26  30.0  3
 EEU  Var_15    O9   C34  C30  N3    171.46  30.0  1
 EEU  Var_16    O10  C35  C31  N3    170.13  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
 EEU  chir_01  C3   C4   O1   C10  positiv
 EEU  chir_02  C6   C5   C7   C10  negativ
 EEU  chir_03  C7   C8   C6   C14  negativ
 EEU  chir_04  C10  C3   C12  C6   negativ
 EEU  chir_05  C14  C13  C15  C7   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
 EEU  plan-1  C1   0.020
 EEU  plan-1  C2   0.020
 EEU  plan-1  C21  0.020
 EEU  plan-1  C22  0.020
 EEU  plan-1  C23  0.020
 EEU  plan-1  C24  0.020
 EEU  plan-1  C25  0.020
 EEU  plan-1  N1   0.020
 EEU  plan-1  C26  0.020
 EEU  plan-1  C27  0.020
 EEU  plan-1  H24  0.020
 EEU  plan-1  H25  0.020
 EEU  plan-2  C9   0.020
 EEU  plan-2  C14  0.020
 EEU  plan-2  C15  0.020
 EEU  plan-2  C16  0.020
 EEU  plan-2  C17  0.020
 EEU  plan-2  C18  0.020
 EEU  plan-2  C19  0.020
 EEU  plan-2  O2   0.020
 EEU  plan-2  C20  0.020
 EEU  plan-2  H20  0.020
 EEU  plan-2  H21  0.020
 EEU  plan-2  H23  0.020
 EEU  plan-3  O3   0.020
 EEU  plan-3  C28  0.020
 EEU  plan-3  C32  0.020
 EEU  plan-3  O7   0.020
 EEU  plan-4  O4   0.020
 EEU  plan-4  C29  0.020
 EEU  plan-4  C33  0.020
 EEU  plan-4  O8   0.020
 EEU  plan-5  O5   0.020
 EEU  plan-5  C30  0.020
 EEU  plan-5  C34  0.020
 EEU  plan-5  O9   0.020
 EEU  plan-6  O6   0.020
 EEU  plan-6  C31  0.020
 EEU  plan-6  C35  0.020
 EEU  plan-6  O10  0.020

