# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:28:14 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1sc2ccccc2c1C(=O)N3CCC(CC3)N4CCC[C@@]5(C4)CC(C)(C)OC5=O
#
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
 0EU  0EU  1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea  ligand  72  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0EU
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
 0EU  C1    C  CR56  0   0.250   2.1044   2.4905  -0.7741
 0EU  C2    C  CR16  0  -0.343   1.1161   3.2133  -1.4527
 0EU  C3    C  CR16  0  -0.251   0.9680   4.5639  -1.1996
 0EU  C4    C  CR16  0  -0.278   1.7889   5.2199  -0.2773
 0EU  C5    C  CR16  0  -0.281   2.7713   4.5240   0.4047
 0EU  C6    C  CR56  0  -0.246   2.9185   3.1662   0.1460
 0EU  S7    S  S2    0   0.241   4.0791   2.1066   0.8943
 0EU  C8    C  CR5   0   0.085   3.4595   0.7549  -0.0138
 0EU  N9    N  NH1   0  -0.761   4.0075  -0.4943   0.0990
 0EU  C10   C  C     0   0.768   5.0495  -0.8197   0.9453
 0EU  O10   O  O     0  -0.513   5.5364   0.0151   1.6947
 0EU  N11   N  NH1   0  -0.685   5.4500  -2.0971   0.8738
 0EU  C14   C  CR5   0  -0.098   2.4204   1.0891  -0.8379
 0EU  C15   C  C     0   0.499   1.7635   0.1649  -1.7953
 0EU  N15   N  NT    0  -0.456   1.3273  -1.0264  -1.3074
 0EU  O15   O  O     0  -0.472   1.6731   0.4705  -2.9760
 0EU  C16   C  CH2   0  -0.326   0.6851  -1.9680  -2.2094
 0EU  C17   C  CH2   0  -0.467  -0.8260  -1.7831  -2.2190
 0EU  C18   C  CH2   0  -0.342   0.8474  -1.1944   0.0571
 0EU  C19   C  CH2   0  -0.464  -0.6618  -0.9961   0.1354
 0EU  C20   C  CH1   0  -0.016  -1.4331  -1.9166  -0.8164
 0EU  N20   N  NT    0  -0.430  -2.8616  -1.5894  -0.8386
 0EU  C21   C  CH2   0  -0.289  -3.6376  -2.4648  -1.7065
 0EU  C22   C  CH2   0  -0.442  -5.0622  -1.9583  -1.8703
 0EU  C23   C  CH2   0  -0.423  -5.7540  -1.7696  -0.5299
 0EU  C24   C  CH2   0  -0.265  -3.4805  -1.5691   0.4725
 0EU  C25   C  CT    0  -0.276  -4.8703  -0.9240   0.3966
 0EU  C26   C  C     0   0.600  -5.4722  -0.8798   1.7851
 0EU  O26   O  O     0  -0.441  -5.5947  -1.7997   2.5520
 0EU  O27   O  O2    0  -0.442  -5.8737   0.3426   2.1016
 0EU  C28   C  CH2   0  -0.466  -4.7950   0.5545   0.0071
 0EU  C29   C  CT    0   0.207  -5.6982   1.2880   1.0124
 0EU  C30   C  CH3   0  -0.659  -7.0735   1.6039   0.4477
 0EU  C31   C  CH3   0  -0.663  -5.0480   2.5314   1.5883
 0EU  C35   C  CH2   0  -0.259   6.5651  -2.5954   1.6576
 0EU  C36   C  CH3   0  -0.702   6.6893  -4.0980   1.4948
 0EU  H2    H  HCR6  0   0.247   0.4746   2.7235  -2.1730
 0EU  H3    H  HCR6  0   0.256   0.2042   5.1232  -1.7240
 0EU  H4    H  HCR6  0   0.258   1.6552   6.2775  -0.0926
 0EU  H5    H  HCR6  0   0.267   3.4080   5.0259   1.1222
 0EU  HN9   H  HNH1  0   0.421   3.6253  -1.2038  -0.5112
 0EU  HN11  H  HNH1  0   0.405   5.0622  -2.7043   0.1688
 0EU  H16   H  HCH2  0   0.267   1.0910  -1.8570  -3.2115
 0EU  H16A  H  HCH2  0   0.251   0.9364  -2.9750  -1.8658
 0EU  H17   H  HCH2  0   0.233  -1.0760  -0.7968  -2.6216
 0EU  H17A  H  HCH2  0   0.252  -1.2384  -2.5237  -2.9042
 0EU  H18   H  HCH2  0   0.254   1.1155  -2.1994   0.3928
 0EU  H18A  H  HCH2  0   0.285   1.3338  -0.4930   0.7298
 0EU  H19   H  HCH2  0   0.256  -0.9421  -1.1669   1.1752
 0EU  H19A  H  HCH2  0   0.231  -0.9049   0.0460  -0.0996
 0EU  H20   H  HCH1  0   0.193  -1.2776  -2.9582  -0.4766
 0EU  H21   H  HCH2  0   0.246  -3.1823  -2.5163  -2.6936
 0EU  H21A  H  HCH2  0   0.190  -3.6569  -3.4959  -1.3114
 0EU  H22   H  HCH2  0   0.227  -5.0466  -1.0171  -2.4263
 0EU  H22A  H  HCH2  0   0.243  -5.6246  -2.6689  -2.4795
 0EU  H23   H  HCH2  0   0.247  -6.7359  -1.3108  -0.6694
 0EU  H23A  H  HCH2  0   0.240  -5.9238  -2.7448  -0.0640
 0EU  H24   H  HCH2  0   0.215  -3.5706  -2.5824   0.8997
 0EU  H24A  H  HCH2  0   0.254  -2.8798  -0.9825   1.1651
 0EU  H28   H  HCH2  0   0.262  -3.7668   0.9147   0.0812
 0EU  H28A  H  HCH2  0   0.267  -5.1213   0.7442  -1.0151
 0EU  H30   H  HCH3  0   0.243  -7.7203   2.0407   1.2100
 0EU  H30A  H  HCH3  0   0.239  -6.9780   2.3234  -0.3654
 0EU  H30B  H  HCH3  0   0.239  -7.5655   0.7159   0.0489
 0EU  H31   H  HCH3  0   0.241  -4.0854   2.3003   2.0459
 0EU  H31A  H  HCH3  0   0.239  -4.8748   3.2541   0.7902
 0EU  H31B  H  HCH3  0   0.241  -5.6874   3.0049   2.3345
 0EU  H35   H  HCH2  0   0.236   7.4946  -2.1097   1.3483
 0EU  H35A  H  HCH2  0   0.241   6.4077  -2.3471   2.7082
 0EU  H36   H  HCH3  0   0.237   5.7869  -4.6109   1.8288
 0EU  H36A  H  HCH3  0   0.235   6.8751  -4.3728   0.4556
 0EU  H36B  H  HCH3  0   0.248   7.5244  -4.4649   2.0894

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
 0EU  C1   C2    aromatic  1.400  0.020  1.400
 0EU  C1   C6    aromatic  1.402  0.020  1.402
 0EU  C1   C14   aromatic  1.438  0.020  1.438
 0EU  C2   C3    aromatic  1.382  0.020  1.382
 0EU  C3   C4    aromatic  1.398  0.020  1.398
 0EU  C4   C5    aromatic  1.384  0.020  1.384
 0EU  C5   C6    aromatic  1.390  0.020  1.390
 0EU  C6   S7    aromatic  1.741  0.020  1.741
 0EU  S7   C8    aromatic  1.742  0.020  1.742
 0EU  C8   N9    single    1.369  0.020  1.369
 0EU  C8   C14   aromatic  1.368  0.020  1.368
 0EU  N9   C10   single    1.381  0.020  1.381
 0EU  C10  O10   double    1.223  0.020  1.223
 0EU  C10  N11   single    1.341  0.020  1.341
 0EU  N11  C35   single    1.451  0.020  1.451
 0EU  C14  C15   single    1.484  0.020  1.484
 0EU  C15  N15   single    1.359  0.020  1.359
 0EU  C15  O15   double    1.223  0.020  1.223
 0EU  N15  C16   single    1.454  0.020  1.454
 0EU  N15  C18   single    1.456  0.020  1.456
 0EU  C16  C17   single    1.522  0.020  1.522
 0EU  C17  C20   single    1.534  0.020  1.534
 0EU  C18  C19   single    1.524  0.020  1.524
 0EU  C19  C20   single    1.532  0.020  1.532
 0EU  C20  N20   single    1.466  0.020  1.466
 0EU  N20  C21   single    1.457  0.020  1.457
 0EU  N20  C24   single    1.450  0.020  1.450
 0EU  C21  C22   single    1.521  0.020  1.521
 0EU  C22  C23   single    1.520  0.020  1.520
 0EU  C23  C25   single    1.534  0.020  1.534
 0EU  C24  C25   single    1.534  0.020  1.534
 0EU  C25  C26   single    1.514  0.020  1.514
 0EU  C25  C28   single    1.531  0.020  1.531
 0EU  C26  O26   double    1.204  0.020  1.204
 0EU  C26  O27   single    1.325  0.020  1.325
 0EU  O27  C29   single    1.453  0.020  1.453
 0EU  C28  C29   single    1.538  0.020  1.538
 0EU  C29  C30   single    1.520  0.020  1.520
 0EU  C29  C31   single    1.517  0.020  1.517
 0EU  C35  C36   single    1.516  0.020  1.516
 0EU  C2   H2    single    0.930  0.020  1.080
 0EU  C3   H3    single    0.930  0.020  1.080
 0EU  C4   H4    single    0.930  0.020  1.080
 0EU  C5   H5    single    0.930  0.020  1.080
 0EU  N9   HN9   single    0.860  0.020  1.020
 0EU  N11  HN11  single    0.860  0.020  1.020
 0EU  C16  H16   single    0.970  0.020  1.090
 0EU  C16  H16A  single    0.970  0.020  1.090
 0EU  C17  H17   single    0.970  0.020  1.090
 0EU  C17  H17A  single    0.970  0.020  1.090
 0EU  C18  H18   single    0.970  0.020  1.090
 0EU  C18  H18A  single    0.970  0.020  1.090
 0EU  C19  H19   single    0.970  0.020  1.090
 0EU  C19  H19A  single    0.970  0.020  1.090
 0EU  C20  H20   single    0.970  0.020  1.090
 0EU  C21  H21   single    0.970  0.020  1.090
 0EU  C21  H21A  single    0.970  0.020  1.090
 0EU  C22  H22   single    0.970  0.020  1.090
 0EU  C22  H22A  single    0.970  0.020  1.090
 0EU  C23  H23   single    0.970  0.020  1.090
 0EU  C23  H23A  single    0.970  0.020  1.090
 0EU  C24  H24   single    0.970  0.020  1.090
 0EU  C24  H24A  single    0.970  0.020  1.090
 0EU  C28  H28   single    0.970  0.020  1.090
 0EU  C28  H28A  single    0.970  0.020  1.090
 0EU  C30  H30   single    0.970  0.020  1.090
 0EU  C30  H30A  single    0.970  0.020  1.090
 0EU  C30  H30B  single    0.970  0.020  1.090
 0EU  C31  H31   single    0.970  0.020  1.090
 0EU  C31  H31A  single    0.970  0.020  1.090
 0EU  C31  H31B  single    0.970  0.020  1.090
 0EU  C35  H35   single    0.970  0.020  1.090
 0EU  C35  H35A  single    0.970  0.020  1.090
 0EU  C36  H36   single    0.970  0.020  1.090
 0EU  C36  H36A  single    0.970  0.020  1.090
 0EU  C36  H36B  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
 0EU  C14   C1   C6    111.79  3.000
 0EU  C14   C1   C2    129.56  3.000
 0EU  C6    C1   C2    118.63  3.000
 0EU  H2    C2   C3    120.05  3.000
 0EU  H2    C2   C1    120.50  3.000
 0EU  C3    C2   C1    119.44  3.000
 0EU  H3    C3   C4    119.44  3.000
 0EU  H3    C3   C2    119.48  3.000
 0EU  C4    C3   C2    121.09  3.000
 0EU  H4    C4   C5    119.68  3.000
 0EU  H4    C4   C3    119.92  3.000
 0EU  C5    C4   C3    120.40  3.000
 0EU  H5    C5   C6    120.93  3.000
 0EU  H5    C5   C4    120.73  3.000
 0EU  C6    C5   C4    118.34  3.000
 0EU  S7    C6   C5    125.82  3.000
 0EU  S7    C6   C1    112.08  3.000
 0EU  C5    C6   C1    122.10  3.000
 0EU  C8    S7   C6     90.64  3.000
 0EU  C14   C8   N9    125.23  3.000
 0EU  C14   C8   S7    113.24  3.000
 0EU  N9    C8   S7    121.52  3.000
 0EU  HN9   N9   C10   119.33  3.000
 0EU  HN9   N9   C8    116.07  3.000
 0EU  C10   N9   C8    124.57  3.000
 0EU  N11   C10  O10   124.34  3.000
 0EU  N11   C10  N9    114.65  3.000
 0EU  O10   C10  N9    121.00  3.000
 0EU  HN11  N11  C35   117.81  3.000
 0EU  HN11  N11  C10   119.76  3.000
 0EU  C35   N11  C10   121.87  3.000
 0EU  C15   C14  C8    124.95  3.000
 0EU  C15   C14  C1    122.56  3.000
 0EU  C8    C14  C1    112.23  3.000
 0EU  O15   C15  N15   122.81  3.000
 0EU  O15   C15  C14   120.00  3.000
 0EU  N15   C15  C14   117.15  3.000
 0EU  C18   N15  C16   111.17  3.000
 0EU  C18   N15  C15   122.91  3.000
 0EU  C16   N15  C15   119.13  3.000
 0EU  H16A  C16  H16   107.34  3.000
 0EU  H16A  C16  C17   110.01  3.000
 0EU  H16   C16  C17   110.63  3.000
 0EU  H16A  C16  N15   107.46  3.000
 0EU  H16   C16  N15   109.94  3.000
 0EU  C17   C16  N15   111.33  3.000
 0EU  H17A  C17  H17   107.14  3.000
 0EU  H17A  C17  C20   111.46  3.000
 0EU  H17   C17  C20   108.93  3.000
 0EU  H17A  C17  C16   107.28  3.000
 0EU  H17   C17  C16   109.80  3.000
 0EU  C20   C17  C16   112.11  3.000
 0EU  H18A  C18  H18   107.07  3.000
 0EU  H18A  C18  C19   109.11  3.000
 0EU  H18   C18  C19   110.29  3.000
 0EU  H18A  C18  N15   110.98  3.000
 0EU  H18   C18  N15   108.24  3.000
 0EU  C19   C18  N15   111.07  3.000
 0EU  H19A  C19  H19   107.25  3.000
 0EU  H19A  C19  C20   109.06  3.000
 0EU  H19   C19  C20   111.65  3.000
 0EU  H19A  C19  C18   109.41  3.000
 0EU  H19   C19  C18   106.45  3.000
 0EU  C20   C19  C18   112.85  3.000
 0EU  H20   C20  N20   110.59  3.000
 0EU  H20   C20  C19   107.69  3.000
 0EU  N20   C20  C19   111.46  3.000
 0EU  H20   C20  C17   107.88  3.000
 0EU  N20   C20  C17   110.64  3.000
 0EU  C19   C20  C17   108.44  3.000
 0EU  C24   N20  C21   108.65  3.000
 0EU  C24   N20  C20   113.92  3.000
 0EU  C21   N20  C20   113.21  3.000
 0EU  H21A  C21  H21   106.72  3.000
 0EU  H21A  C21  C22   109.46  3.000
 0EU  H21   C21  C22   108.06  3.000
 0EU  H21A  C21  N20   110.93  3.000
 0EU  H21   C21  N20   110.24  3.000
 0EU  C22   C21  N20   111.29  3.000
 0EU  H22A  C22  H22   106.49  3.000
 0EU  H22A  C22  C23   109.77  3.000
 0EU  H22   C22  C23   110.37  3.000
 0EU  H22A  C22  C21   109.02  3.000
 0EU  H22   C22  C21   109.15  3.000
 0EU  C23   C22  C21   111.88  3.000
 0EU  H23A  C23  H23   106.80  3.000
 0EU  H23A  C23  C25   108.87  3.000
 0EU  H23   C23  C25   111.30  3.000
 0EU  H23A  C23  C22   109.61  3.000
 0EU  H23   C23  C22   110.39  3.000
 0EU  C25   C23  C22   109.80  3.000
 0EU  H24A  C24  H24   107.08  3.000
 0EU  H24A  C24  C25   107.75  3.000
 0EU  H24   C24  C25   109.35  3.000
 0EU  H24A  C24  N20   110.32  3.000
 0EU  H24   C24  N20   111.84  3.000
 0EU  C25   C24  N20   110.36  3.000
 0EU  C28   C25  C26   102.98  3.000
 0EU  C28   C25  C24   111.97  3.000
 0EU  C26   C25  C24   109.09  3.000
 0EU  C28   C25  C23   114.01  3.000
 0EU  C26   C25  C23   109.93  3.000
 0EU  C24   C25  C23   108.66  3.000
 0EU  O27   C26  O26   121.46  3.000
 0EU  O27   C26  C25   111.50  3.000
 0EU  O26   C26  C25   127.04  3.000
 0EU  C29   O27  C26   112.62  3.000
 0EU  H28A  C28  H28   106.74  3.000
 0EU  H28A  C28  C29   110.76  3.000
 0EU  H28   C28  C29   110.57  3.000
 0EU  H28A  C28  C25   113.09  3.000
 0EU  H28   C28  C25   110.34  3.000
 0EU  C29   C28  C25   105.40  3.000
 0EU  C31   C29  C30   111.01  3.000
 0EU  C31   C29  C28   112.80  3.000
 0EU  C30   C29  C28   112.82  3.000
 0EU  C31   C29  O27   107.50  3.000
 0EU  C30   C29  O27   107.73  3.000
 0EU  C28   C29  O27   104.52  3.000
 0EU  H30B  C30  H30A  107.71  3.000
 0EU  H30B  C30  H30   108.31  3.000
 0EU  H30A  C30  H30   108.00  3.000
 0EU  H30B  C30  C29   112.01  3.000
 0EU  H30A  C30  C29   109.57  3.000
 0EU  H30   C30  C29   111.11  3.000
 0EU  H31B  C31  H31A  107.82  3.000
 0EU  H31B  C31  H31   108.80  3.000
 0EU  H31A  C31  H31   107.90  3.000
 0EU  H31B  C31  C29   111.37  3.000
 0EU  H31A  C31  C29   109.48  3.000
 0EU  H31   C31  C29   111.35  3.000
 0EU  H35A  C35  H35   107.10  3.000
 0EU  H35A  C35  C36   109.92  3.000
 0EU  H35   C35  C36   109.89  3.000
 0EU  H35A  C35  N11   109.33  3.000
 0EU  H35   C35  N11   110.36  3.000
 0EU  C36   C35  N11   110.19  3.000
 0EU  H36B  C36  H36A  107.74  3.000
 0EU  H36B  C36  H36   108.00  3.000
 0EU  H36A  C36  H36   108.31  3.000
 0EU  H36B  C36  C35   109.76  3.000
 0EU  H36A  C36  C35   111.46  3.000
 0EU  H36   C36  C35   111.44  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
 0EU  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 0EU  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 0EU  CONST_03  C8    S7   C6   C1      0.00   0.0  0
 0EU  CONST_04  S7    C8   C14  C1      0.00   0.0  0
 0EU  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 0EU  CONST_06  S7    C6   C1   C2    180.00   0.0  0
 0EU  CONST_07  C8    C14  C1   C2    180.00   0.0  0
 0EU  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 0EU  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 0EU  CONST_10  C14   C1   C2   C3    180.00   0.0  0
 0EU  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 0EU  CONST_12  S7    C6   C5   C4    180.00   0.0  0
 0EU  CONST_13  C14   C1   C6   C5    180.00   0.0  0
 0EU  CONST_14  C8    S7   C6   C5    180.00   0.0  0
 0EU  CONST_15  C8    C14  C1   C6      0.00   0.0  0
 0EU  CONST_16  C14   C8   S7   C6      0.00   0.0  0
 0EU  CONST_17  C14   C1   C6   S7      0.00   0.0  0
 0EU  CONST_18  N9    C8   C14  C1    180.00   0.0  0
 0EU  CONST_19  C15   C14  C1   C2      0.00   0.0  0
 0EU  CONST_20  C15   C14  C1   C6    180.00   0.0  0
 0EU  CONST_21  N9    C8   S7   C6    180.00   0.0  0
 0EU  CONST_22  C15   C14  C8   S7    180.00   0.0  0
 0EU  CONST_24  C16   N15  C15  C14   180.00   0.0  0
 0EU  CONST_26  H3    C3   C2   C1    180.00   0.0  0
 0EU  CONST_27  H5    C5   C6   C1    180.00   0.0  0
 0EU  CONST_28  H4    C4   C3   C2    180.00   0.0  0
 0EU  CONST_29  H2    C2   C3   C4    180.00   0.0  0
 0EU  CONST_30  C16   N15  C15  O15     0.00   0.0  0
 0EU  CONST_32  C10   N9   C8   S7      0.00   0.0  0
 0EU  CONST_33  C14   C8   N9   C10   180.00   0.0  0
 0EU  CONST_34  HN9   N9   C8   S7    180.00   0.0  0
 0EU  CONST_35  O10   C10  N9   C8      0.00   0.0  0
 0EU  CONST_36  N11   C10  N9   C8    180.00   0.0  0
 0EU  CONST_37  C35   N11  C10  O10     0.00   0.0  0
 0EU  CONST_38  C35   N11  C10  N9    180.00   0.0  0
 0EU  CONST_39  HN11  N11  C10  O10   180.00   0.0  0
 0EU  Var_01    C20   C17  C16  N15   -56.76  30.0  1
 0EU  Var_02    C20   C19  C18  N15    55.55  30.0  1
 0EU  Var_03    C19   C18  N15  C16   -58.77  30.0  1
 0EU  Var_04    C18   N15  C16  C17    59.68  30.0  1
 0EU  Var_05    C22   C21  N20  C20  -171.03  30.0  1
 0EU  Var_06    C25   C24  N20  C20   167.45  30.0  1
 0EU  Var_07    C23   C22  C21  N20   -55.25  30.0  1
 0EU  Var_08    C25   C23  C22  C21    51.19  30.0  1
 0EU  Var_09    O27   C29  C28  C25    17.17  30.0  1
 0EU  Var_10    C28   C29  O27  C26   -13.01  30.0  1
 0EU  Var_11    H30   C30  C29  O27    59.98  30.0  3
 0EU  Var_12    H31   C31  C29  O27    59.17  30.0  3
 0EU  Var_13    C36   C35  N11  C10   173.57  30.0  3
 0EU  Var_14    H36   C36  C35  N11   -60.12  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
 0EU  chir_01  C20  C17  C19  N20  negativ
 0EU  chir_02  C25  C26  C24  C23  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
 0EU  plan-1  C25   0.020
 0EU  plan-1  C26   0.020
 0EU  plan-1  O26   0.020
 0EU  plan-1  O27   0.020
 0EU  plan-2  C8    0.020
 0EU  plan-2  N9    0.020
 0EU  plan-2  C10   0.020
 0EU  plan-2  O10   0.020
 0EU  plan-2  N11   0.020
 0EU  plan-2  C35   0.020
 0EU  plan-2  HN9   0.020
 0EU  plan-2  HN11  0.020
 0EU  plan-3  C1    0.020
 0EU  plan-3  C2    0.020
 0EU  plan-3  C3    0.020
 0EU  plan-3  C4    0.020
 0EU  plan-3  C5    0.020
 0EU  plan-3  C6    0.020
 0EU  plan-3  S7    0.020
 0EU  plan-3  C8    0.020
 0EU  plan-3  N9    0.020
 0EU  plan-3  C14   0.020
 0EU  plan-3  C15   0.020
 0EU  plan-3  N15   0.020
 0EU  plan-3  O15   0.020
 0EU  plan-3  C16   0.020
 0EU  plan-3  C18   0.020
 0EU  plan-3  H2    0.020
 0EU  plan-3  H3    0.020
 0EU  plan-3  H4    0.020
 0EU  plan-3  H5    0.020

