# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 12:04:50 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C
#
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
 3OE  3OE  4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide  peptide  80  43  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3OE
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
 3OE  C8    C  CR6   0  -0.068   -3.3989  -1.4090   0.6856
 3OE  C27   C  C     0   0.544   -2.0538  -1.9470   1.0349
 3OE  O28   O  O     0  -0.480   -1.7467  -2.1745   2.1966
 3OE  C34   C  CR16  0  -0.251   -4.1861  -0.8873   1.7154
 3OE  C33   C  CR16  0  -0.333   -5.4407  -0.3746   1.4658
 3OE  C30   C  CR16  0  -0.279   -3.9285  -1.4178  -0.6010
 3OE  C31   C  CR16  0  -0.369   -5.1916  -0.9117  -0.8685
 3OE  C32   C  CR6   0   0.395   -5.9579  -0.3791   0.1666
 3OE  O35   O  O2    0  -0.460   -7.1858   0.1382   0.0134
 3OE  C36   C  CH2   0  -0.276   -7.7501   0.1860  -1.2944
 3OE  C37   C  CR6   0   0.101   -9.0867   0.8525  -1.1816
 3OE  C38   C  CR16  0  -0.297  -10.2528   0.0957  -1.1405
 3OE  C39   C  CR16  0  -0.241  -11.4907   0.7125  -1.0128
 3OE  C40   C  CR16  0  -0.261  -11.5699   2.0953  -0.9195
 3OE  C41   C  CR16  0  -0.243  -10.4090   2.8584  -0.9580
 3OE  C42   C  CR16  0  -0.286   -9.1744   2.2391  -1.0884
 3OE  N18   N  NH1   0  -0.675   -1.2098  -2.1627   0.0019
 3OE  C17   C  CH1   0  -0.235    0.1381  -2.6541   0.1537
 3OE  C15   C  C     0   0.560    1.0960  -1.6415  -0.4608
 3OE  O16   O  O     0  -0.486    0.8790  -1.1793  -1.5716
 3OE  C19   C  CH1   0   0.065    0.2939  -4.0258  -0.5372
 3OE  O20   O  OH1   0  -0.663   -0.6350  -4.9363  -0.0013
 3OE  C43   C  CH3   0  -0.693    1.6830  -4.6001  -0.3356
 3OE  N13   N  NH1   0  -0.624    2.1616  -1.3341   0.2888
 3OE  C11   C  CH1   0  -0.237    3.2210  -0.4540  -0.1378
 3OE  C9    C  C     0   0.576    4.5608  -1.1227   0.1551
 3OE  O10   O  O     0  -0.489    4.7081  -1.8384   1.1346
 3OE  C12   C  CH2   0  -0.410    3.1695   0.9024   0.5776
 3OE  C14   C  CH2   0  -0.514    1.8608   1.6508   0.3291
 3OE  C21   C  CR6   0   0.140    1.8730   3.0029   0.9859
 3OE  C22   C  CR16  0  -0.314    1.3456   3.1791   2.2629
 3OE  C23   C  CR16  0  -0.309    2.4472   4.0999   0.3464
 3OE  C24   C  CR16  0  -0.239    1.3875   4.4197   2.8862
 3OE  C26   C  CR16  0  -0.240    2.4909   5.3422   0.9646
 3OE  C25   C  CR16  0  -0.273    1.9602   5.5060   2.2381
 3OE  C4    C  CR15  0  -0.469    9.5127   1.6496  -1.2883
 3OE  C5    C  CR15  0  -0.203    8.9415   1.9332  -0.0868
 3OE  C6    C  CR5   0   0.153    7.9749   0.9669   0.3214
 3OE  C7    C  CH3   0  -0.737    7.1916   1.0691   1.5919
 3OE  S3    S  S2    0   0.211    8.8847   0.2025  -1.9483
 3OE  C1    C  CR5   0  -0.241    7.8449  -0.0386  -0.5966
 3OE  C2    C  CH2   0  -0.361    6.9200  -1.2137  -0.5466
 3OE  N29   N  NH1   0  -0.617    5.5373  -0.8118  -0.7065
 3OE  H34   H  HCR6  0   0.262   -3.8077  -0.8776   2.7286
 3OE  H33   H  HCR6  0   0.269   -6.0342   0.0337   2.2741
 3OE  H30   H  HCR6  0   0.260   -3.3807  -1.8385  -1.4348
 3OE  H31   H  HCR6  0   0.290   -5.5563  -0.9473  -1.8854
 3OE  H36   H  HCH2  0   0.247   -7.0930   0.7488  -1.9653
 3OE  H36A  H  HCH2  0   0.248   -7.8586  -0.8254  -1.6987
 3OE  H38   H  HCR6  0   0.255  -10.1939  -0.9838  -1.2125
 3OE  H39   H  HCR6  0   0.259  -12.3909   0.1123  -0.9872
 3OE  H40   H  HCR6  0   0.259  -12.5334   2.5784  -0.8203
 3OE  H41   H  HCR6  0   0.259  -10.4666   3.9369  -0.8911
 3OE  H42   H  HCR6  0   0.255   -8.2737   2.8406  -1.1253
 3OE  HN18  H  HNH1  0   0.408   -1.4591  -1.8321  -0.9171
 3OE  H17   H  HCH1  0   0.282    0.3346  -2.7820   1.2196
 3OE  H19   H  HCH1  0   0.214    0.1186  -3.8831  -1.6127
 3OE  HO20  H  HOH1  0   0.452   -1.5203  -4.6397  -0.2356
 3OE  H43   H  HCH3  0   0.233    1.9414  -4.6557   0.7238
 3OE  H43A  H  HCH3  0   0.250    1.7407  -5.6043  -0.7550
 3OE  H43B  H  HCH3  0   0.239    2.4392  -3.9971  -0.8364
 3OE  HN13  H  HNH1  0   0.404    2.2606  -1.7595   1.1979
 3OE  H11   H  HCH1  0   0.285    3.1071  -0.2917  -1.2112
 3OE  H12   H  HCH2  0   0.247    3.3147   0.7542   1.6517
 3OE  H12A  H  HCH2  0   0.249    4.0082   1.5087   0.2249
 3OE  H14   H  HCH2  0   0.247    1.0254   1.0671   0.7207
 3OE  H14A  H  HCH2  0   0.249    1.7017   1.7568  -0.7468
 3OE  H22   H  HCR6  0   0.246    0.8916   2.3370   2.7730
 3OE  H23   H  HCR6  0   0.246    2.8604   3.9807  -0.6491
 3OE  H24   H  HCR6  0   0.253    0.9674   4.5396   3.8768
 3OE  H26   H  HCR6  0   0.253    2.9356   6.1846   0.4503
 3OE  H25   H  HCR6  0   0.253    1.9886   6.4749   2.7198
 3OE  H5    H  HCR5  0   0.262    9.2026   2.8019   0.5027
 3OE  H7    H  HCH3  0   0.247    6.3483   1.7546   1.4825
 3OE  H7A   H  HCH3  0   0.242    6.7911   0.1070   1.9090
 3OE  H7B   H  HCH3  0   0.252    7.8115   1.4532   2.4020
 3OE  H2    H  HCH2  0   0.275    7.1841  -1.9448  -1.3141
 3OE  H2A   H  HCH2  0   0.278    7.0092  -1.7258   0.4109
 3OE  HN29  H  HNH1  0   0.406    5.3156  -0.2331  -1.5017
 3OE  H4    H  HCR5  0   0.294   10.2726   2.2084  -1.8121

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
 3OE  C5   C4    aromatic  1.360  0.020  1.360
 3OE  C4   S3    aromatic  1.710  0.020  1.710
 3OE  C4   H4    single    0.930  0.020  1.080
 3OE  C6   C5    aromatic  1.426  0.020  1.426
 3OE  C5   H5    single    0.930  0.020  1.080
 3OE  C7   C6    single    1.496  0.020  1.496
 3OE  C6   C1    aromatic  1.368  0.020  1.368
 3OE  C7   H7    single    0.970  0.020  1.090
 3OE  C7   H7A   single    0.970  0.020  1.090
 3OE  C7   H7B   single    0.970  0.020  1.090
 3OE  C27  C8    single    1.490  0.020  1.490
 3OE  C8   C34   aromatic  1.397  0.020  1.397
 3OE  C8   C30   aromatic  1.391  0.020  1.391
 3OE  N13  C15   single    1.339  0.020  1.339
 3OE  O16  C15   double    1.223  0.020  1.223
 3OE  C15  C17   single    1.523  0.020  1.523
 3OE  C19  C17   single    1.544  0.020  1.544
 3OE  C17  N18   single    1.443  0.020  1.443
 3OE  C17  H17   single    0.970  0.020  1.090
 3OE  C22  C21   aromatic  1.393  0.020  1.393
 3OE  C14  C21   single    1.503  0.020  1.503
 3OE  C21  C23   aromatic  1.394  0.020  1.394
 3OE  C22  C24   aromatic  1.389  0.020  1.389
 3OE  C22  H22   single    0.930  0.020  1.080
 3OE  C24  C25   aromatic  1.389  0.020  1.389
 3OE  C24  H24   single    0.930  0.020  1.080
 3OE  C25  C26   aromatic  1.389  0.020  1.389
 3OE  C23  C26   aromatic  1.388  0.020  1.388
 3OE  C26  H26   single    0.930  0.020  1.080
 3OE  C1   S3    aromatic  1.722  0.020  1.722
 3OE  C2   C1    single    1.496  0.020  1.496
 3OE  C2   N29   single    1.449  0.020  1.449
 3OE  C2   H2    single    0.970  0.020  1.090
 3OE  C2   H2A   single    0.970  0.020  1.090
 3OE  N29  C9    single    1.339  0.020  1.339
 3OE  N29  HN29  single    0.860  0.020  1.020
 3OE  O10  C9    double    1.222  0.020  1.222
 3OE  C9   C11   single    1.526  0.020  1.526
 3OE  C12  C11   single    1.534  0.020  1.534
 3OE  C11  N13   single    1.442  0.020  1.442
 3OE  C11  H11   single    0.970  0.020  1.090
 3OE  C12  C14   single    1.528  0.020  1.528
 3OE  C12  H12   single    0.970  0.020  1.090
 3OE  C12  H12A  single    0.970  0.020  1.090
 3OE  C14  H14   single    0.970  0.020  1.090
 3OE  C14  H14A  single    0.970  0.020  1.090
 3OE  C25  H25   single    0.930  0.020  1.080
 3OE  C23  H23   single    0.930  0.020  1.080
 3OE  N13  HN13  single    0.860  0.020  1.020
 3OE  C43  C19   single    1.517  0.020  1.517
 3OE  C19  O20   single    1.407  0.020  1.407
 3OE  C19  H19   single    0.970  0.020  1.090
 3OE  C43  H43   single    0.970  0.020  1.090
 3OE  C43  H43A  single    0.970  0.020  1.090
 3OE  C43  H43B  single    0.970  0.020  1.090
 3OE  O20  HO20  single    0.850  0.020  0.980
 3OE  N18  C27   single    1.351  0.020  1.351
 3OE  N18  HN18  single    0.860  0.020  1.020
 3OE  O28  C27   double    1.223  0.020  1.223
 3OE  C34  C33   aromatic  1.378  0.020  1.378
 3OE  C34  H34   single    0.930  0.020  1.080
 3OE  C33  C32   aromatic  1.398  0.020  1.398
 3OE  C33  H33   single    0.930  0.020  1.080
 3OE  C30  C31   aromatic  1.387  0.020  1.387
 3OE  C30  H30   single    0.930  0.020  1.080
 3OE  C31  C32   aromatic  1.394  0.020  1.394
 3OE  C31  H31   single    0.930  0.020  1.080
 3OE  C32  O35   single    1.341  0.020  1.341
 3OE  O35  C36   single    1.425  0.020  1.425
 3OE  C36  C37   single    1.498  0.020  1.498
 3OE  C36  H36   single    0.970  0.020  1.090
 3OE  C36  H36A  single    0.970  0.020  1.090
 3OE  C37  C42   aromatic  1.392  0.020  1.392
 3OE  C37  C38   aromatic  1.391  0.020  1.391
 3OE  C38  C39   aromatic  1.389  0.020  1.389
 3OE  C38  H38   single    0.930  0.020  1.080
 3OE  C39  C40   aromatic  1.388  0.020  1.388
 3OE  C39  H39   single    0.930  0.020  1.080
 3OE  C41  C40   aromatic  1.390  0.020  1.390
 3OE  C40  H40   single    0.930  0.020  1.080
 3OE  C42  C41   aromatic  1.387  0.020  1.387
 3OE  C41  H41   single    0.930  0.020  1.080
 3OE  C42  H42   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
 3OE  C30   C8   C34   117.99  3.000
 3OE  C30   C8   C27   123.92  3.000
 3OE  C34   C8   C27   118.08  3.000
 3OE  N18   C27  O28   122.66  3.000
 3OE  O28   C27  C8    121.09  3.000
 3OE  N18   C27  C8    116.24  3.000
 3OE  H34   C34  C33   119.00  3.000
 3OE  H34   C34  C8    119.78  3.000
 3OE  C33   C34  C8    121.22  3.000
 3OE  H33   C33  C32   119.48  3.000
 3OE  H33   C33  C34   120.27  3.000
 3OE  C32   C33  C34   120.25  3.000
 3OE  H30   C30  C31   117.00  3.000
 3OE  H30   C30  C8    121.47  3.000
 3OE  C31   C30  C8    121.52  3.000
 3OE  H31   C31  C32   121.72  3.000
 3OE  H31   C31  C30   118.48  3.000
 3OE  C32   C31  C30   119.80  3.000
 3OE  O35   C32  C31   124.47  3.000
 3OE  O35   C32  C33   116.33  3.000
 3OE  C31   C32  C33   119.21  3.000
 3OE  C36   O35  C32   118.70  3.000
 3OE  H36A  C36  H36   107.95  3.000
 3OE  H36A  C36  C37   110.52  3.000
 3OE  H36   C36  C37   110.67  3.000
 3OE  H36A  C36  O35   110.31  3.000
 3OE  H36   C36  O35   110.00  3.000
 3OE  C37   C36  O35   107.41  3.000
 3OE  C42   C37  C38   119.15  3.000
 3OE  C38   C37  C36   120.55  3.000
 3OE  C42   C37  C36   120.29  3.000
 3OE  H38   C38  C39   119.80  3.000
 3OE  H38   C38  C37   119.65  3.000
 3OE  C39   C38  C37   120.55  3.000
 3OE  H39   C39  C40   120.22  3.000
 3OE  H39   C39  C38   119.82  3.000
 3OE  C40   C39  C38   119.96  3.000
 3OE  H40   C40  C41   120.07  3.000
 3OE  H40   C40  C39   120.11  3.000
 3OE  C41   C40  C39   119.83  3.000
 3OE  H41   C41  C42   119.87  3.000
 3OE  H41   C41  C40   120.07  3.000
 3OE  C42   C41  C40   120.06  3.000
 3OE  H42   C42  C41   119.68  3.000
 3OE  H42   C42  C37   119.87  3.000
 3OE  C41   C42  C37   120.45  3.000
 3OE  HN18  N18  C17   116.02  3.000
 3OE  HN18  N18  C27   119.35  3.000
 3OE  C17   N18  C27   123.88  3.000
 3OE  H17   C17  C19   108.35  3.000
 3OE  H17   C17  C15   111.02  3.000
 3OE  C19   C17  C15   110.28  3.000
 3OE  H17   C17  N18   108.12  3.000
 3OE  C19   C17  N18   110.47  3.000
 3OE  C15   C17  N18   108.58  3.000
 3OE  N13   C15  O16   124.28  3.000
 3OE  O16   C15  C17   120.41  3.000
 3OE  N13   C15  C17   115.30  3.000
 3OE  H19   C19  C43   108.98  3.000
 3OE  H19   C19  O20   110.58  3.000
 3OE  C43   C19  O20   108.00  3.000
 3OE  H19   C19  C17   107.85  3.000
 3OE  O20   C19  C17   109.75  3.000
 3OE  C43   C19  C17   111.68  3.000
 3OE  HO20  O20  C19   108.36  3.000
 3OE  H43B  C43  H43A  107.25  3.000
 3OE  H43B  C43  H43   108.06  3.000
 3OE  H43A  C43  H43   108.30  3.000
 3OE  H43B  C43  C19   111.42  3.000
 3OE  H43A  C43  C19   110.26  3.000
 3OE  H43   C43  C19   111.40  3.000
 3OE  HN13  N13  C11   116.87  3.000
 3OE  HN13  N13  C15   119.08  3.000
 3OE  C11   N13  C15   124.02  3.000
 3OE  H11   C11  C12   108.88  3.000
 3OE  H11   C11  C9    110.21  3.000
 3OE  C12   C11  C9    109.11  3.000
 3OE  H11   C11  N13   107.76  3.000
 3OE  C12   C11  N13   112.15  3.000
 3OE  C9    C11  N13   108.72  3.000
 3OE  N29   C9   O10   124.33  3.000
 3OE  O10   C9   C11   121.09  3.000
 3OE  N29   C9   C11   114.53  3.000
 3OE  H12A  C12  H12   106.87  3.000
 3OE  H12A  C12  C14   109.45  3.000
 3OE  H12   C12  C14   109.86  3.000
 3OE  H12A  C12  C11   108.31  3.000
 3OE  H12   C12  C11   109.48  3.000
 3OE  C14   C12  C11   112.70  3.000
 3OE  H14A  C14  H14   107.08  3.000
 3OE  H14A  C14  C21   110.13  3.000
 3OE  H14   C14  C21   109.29  3.000
 3OE  H14A  C14  C12   109.41  3.000
 3OE  H14   C14  C12   109.58  3.000
 3OE  C21   C14  C12   111.25  3.000
 3OE  C23   C21  C22   118.50  3.000
 3OE  C23   C21  C14   120.72  3.000
 3OE  C22   C21  C14   120.75  3.000
 3OE  H22   C22  C24   119.68  3.000
 3OE  H22   C22  C21   119.45  3.000
 3OE  C24   C22  C21   120.87  3.000
 3OE  H23   C23  C26   119.68  3.000
 3OE  H23   C23  C21   119.45  3.000
 3OE  C26   C23  C21   120.87  3.000
 3OE  H24   C24  C25   120.02  3.000
 3OE  H24   C24  C22   119.86  3.000
 3OE  C25   C24  C22   120.11  3.000
 3OE  H26   C26  C25   120.04  3.000
 3OE  H26   C26  C23   119.85  3.000
 3OE  C25   C26  C23   120.11  3.000
 3OE  H25   C25  C26   120.23  3.000
 3OE  H25   C25  C24   120.23  3.000
 3OE  C26   C25  C24   119.54  3.000
 3OE  H4    C4   S3    120.64  3.000
 3OE  H4    C4   C5    128.07  3.000
 3OE  S3    C4   C5    111.29  3.000
 3OE  H5    C5   C6    123.48  3.000
 3OE  H5    C5   C4    123.18  3.000
 3OE  C6    C5   C4    113.34  3.000
 3OE  C1    C6   C7    124.78  3.000
 3OE  C1    C6   C5    111.74  3.000
 3OE  C7    C6   C5    123.47  3.000
 3OE  H7B   C7   H7A   107.70  3.000
 3OE  H7B   C7   H7    107.00  3.000
 3OE  H7A   C7   H7    107.44  3.000
 3OE  H7B   C7   C6    110.94  3.000
 3OE  H7A   C7   C6    112.29  3.000
 3OE  H7    C7   C6    111.22  3.000
 3OE  C1    S3   C4     92.14  3.000
 3OE  C2    C1   S3    120.62  3.000
 3OE  C2    C1   C6    127.86  3.000
 3OE  S3    C1   C6    111.50  3.000
 3OE  H2A   C2   H2    106.44  3.000
 3OE  H2A   C2   N29   107.79  3.000
 3OE  H2    C2   N29   109.80  3.000
 3OE  H2A   C2   C1    110.36  3.000
 3OE  H2    C2   C1    110.66  3.000
 3OE  N29   C2   C1    111.62  3.000
 3OE  HN29  N29  C2    117.14  3.000
 3OE  HN29  N29  C9    118.72  3.000
 3OE  C2    N29  C9    124.10  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
 3OE  CONST_01  C32   C33  C34  C8      0.00   0.0  0
 3OE  CONST_02  C32   C31  C30  C8      0.00   0.0  0
 3OE  CONST_03  C31   C30  C8   C34     0.00   0.0  0
 3OE  CONST_04  C31   C32  C33  C34     0.00   0.0  0
 3OE  CONST_05  C30   C8   C34  C33     0.00   0.0  0
 3OE  CONST_06  C30   C31  C32  C33     0.00   0.0  0
 3OE  CONST_07  C40   C41  C42  C37     0.00   0.0  0
 3OE  CONST_08  C40   C39  C38  C37     0.00   0.0  0
 3OE  CONST_09  C41   C42  C37  C38     0.00   0.0  0
 3OE  CONST_10  C41   C40  C39  C38     0.00   0.0  0
 3OE  CONST_11  C42   C37  C38  C39     0.00   0.0  0
 3OE  CONST_12  C42   C41  C40  C39     0.00   0.0  0
 3OE  CONST_13  C25   C24  C22  C21     0.00   0.0  0
 3OE  CONST_14  C25   C26  C23  C21     0.00   0.0  0
 3OE  CONST_15  C26   C23  C21  C22     0.00   0.0  0
 3OE  CONST_16  C26   C25  C24  C22     0.00   0.0  0
 3OE  CONST_17  C24   C22  C21  C23     0.00   0.0  0
 3OE  CONST_18  C24   C25  C26  C23     0.00   0.0  0
 3OE  CONST_19  C1    C6   C5   C4      0.00   0.0  0
 3OE  CONST_20  C6    C1   S3   C4      0.00   0.0  0
 3OE  CONST_21  C1    S3   C4   C5      0.00   0.0  0
 3OE  CONST_22  S3    C1   C6   C5      0.00   0.0  0
 3OE  CONST_23  S3    C4   C5   C6      0.00   0.0  0
 3OE  CONST_24  C33   C34  C8   C27   180.00   0.0  0
 3OE  CONST_25  C31   C30  C8   C27   180.00   0.0  0
 3OE  CONST_26  O35   C32  C33  C34   180.00   0.0  0
 3OE  CONST_27  O35   C32  C31  C30   180.00   0.0  0
 3OE  CONST_28  C41   C42  C37  C36   180.00   0.0  0
 3OE  CONST_29  C39   C38  C37  C36   180.00   0.0  0
 3OE  CONST_30  C24   C22  C21  C14   180.00   0.0  0
 3OE  CONST_31  C26   C23  C21  C14   180.00   0.0  0
 3OE  CONST_32  C7    C6   C5   C4    180.00   0.0  0
 3OE  CONST_33  C2    C1   S3   C4    180.00   0.0  0
 3OE  CONST_34  C2    C1   C6   C5    180.00   0.0  0
 3OE  CONST_35  S3    C1   C6   C7    180.00   0.0  0
 3OE  CONST_36  H33   C33  C34  C8    180.00   0.0  0
 3OE  CONST_37  H31   C31  C30  C8    180.00   0.0  0
 3OE  CONST_38  H30   C30  C8   C34   180.00   0.0  0
 3OE  CONST_39  H34   C34  C8   C30   180.00   0.0  0
 3OE  CONST_40  H41   C41  C42  C37   180.00   0.0  0
 3OE  CONST_41  H39   C39  C38  C37   180.00   0.0  0
 3OE  CONST_42  H42   C42  C37  C38   180.00   0.0  0
 3OE  CONST_43  H40   C40  C39  C38   180.00   0.0  0
 3OE  CONST_44  H38   C38  C39  C40   180.00   0.0  0
 3OE  CONST_45  H24   C24  C22  C21   180.00   0.0  0
 3OE  CONST_46  H26   C26  C23  C21   180.00   0.0  0
 3OE  CONST_47  H23   C23  C21  C22   180.00   0.0  0
 3OE  CONST_48  H25   C25  C24  C22   180.00   0.0  0
 3OE  CONST_49  H22   C22  C21  C23   180.00   0.0  0
 3OE  CONST_50  H4    C4   C5   C6    180.00   0.0  0
 3OE  CONST_51  H5    C5   C4   S3    180.00   0.0  0
 3OE  CONST_52  C17   N18  C27  C8    180.00   0.0  0
 3OE  CONST_53  HN18  N18  C27  C8      0.00   0.0  0
 3OE  CONST_54  C17   N18  C27  O28     0.00   0.0  0
 3OE  CONST_55  C11   N13  C15  C17   180.00   0.0  0
 3OE  CONST_56  C11   N13  C15  O16     0.00   0.0  0
 3OE  CONST_57  C2    N29  C9   C11   180.00   0.0  0
 3OE  CONST_58  C2    N29  C9   O10     0.00   0.0  0
 3OE  CONST_59  HN13  N13  C15  C17     0.00   0.0  0
 3OE  CONST_60  HN29  N29  C9   C11     0.00   0.0  0
 3OE  Var_01    C34   C8   C27  O28    14.28  30.0  2
 3OE  Var_02    C37   C36  O35  C32  -177.80  30.0  3
 3OE  Var_03    C42   C37  C36  O35    79.23  30.0  2
 3OE  Var_04    C22   C21  C14  C12   -93.71  30.0  2
 3OE  Var_05    N29   C2   C1   C6     68.81  30.0  1
 3OE  Var_06    H7    C7   C6   C5     80.35  30.0  2
 3OE  Var_07    C21   C14  C12  C11  -177.10  30.0  3
 3OE  Var_08    C1    C2   N29  C9   -125.60  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
 3OE  chir_01  C17  C15  C19  N18  positiv
 3OE  chir_02  C19  O20  C17  C43  negativ
 3OE  chir_03  C11  N13  C9   C12  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
 3OE  plan-1  C4    0.020
 3OE  plan-1  C5    0.020
 3OE  plan-1  C6    0.020
 3OE  plan-1  C7    0.020
 3OE  plan-1  S3    0.020
 3OE  plan-1  C1    0.020
 3OE  plan-1  C2    0.020
 3OE  plan-1  H5    0.020
 3OE  plan-1  H4    0.020
 3OE  plan-2  C8    0.020
 3OE  plan-2  C27   0.020
 3OE  plan-2  C34   0.020
 3OE  plan-2  C33   0.020
 3OE  plan-2  C30   0.020
 3OE  plan-2  C31   0.020
 3OE  plan-2  C32   0.020
 3OE  plan-2  O35   0.020
 3OE  plan-2  H34   0.020
 3OE  plan-2  H33   0.020
 3OE  plan-2  H30   0.020
 3OE  plan-2  H31   0.020
 3OE  plan-3  C36   0.020
 3OE  plan-3  C37   0.020
 3OE  plan-3  C38   0.020
 3OE  plan-3  C39   0.020
 3OE  plan-3  C40   0.020
 3OE  plan-3  C41   0.020
 3OE  plan-3  C42   0.020
 3OE  plan-3  H38   0.020
 3OE  plan-3  H39   0.020
 3OE  plan-3  H40   0.020
 3OE  plan-3  H41   0.020
 3OE  plan-3  H42   0.020
 3OE  plan-4  C14   0.020
 3OE  plan-4  C21   0.020
 3OE  plan-4  C22   0.020
 3OE  plan-4  C23   0.020
 3OE  plan-4  C24   0.020
 3OE  plan-4  C26   0.020
 3OE  plan-4  C25   0.020
 3OE  plan-4  H22   0.020
 3OE  plan-4  H23   0.020
 3OE  plan-4  H24   0.020
 3OE  plan-4  H26   0.020
 3OE  plan-4  H25   0.020
 3OE  plan-5  C8    0.020
 3OE  plan-5  C27   0.020
 3OE  plan-5  O28   0.020
 3OE  plan-5  N18   0.020
 3OE  plan-5  C17   0.020
 3OE  plan-5  HN18  0.020
 3OE  plan-6  C17   0.020
 3OE  plan-6  C15   0.020
 3OE  plan-6  O16   0.020
 3OE  plan-6  N13   0.020
 3OE  plan-6  C11   0.020
 3OE  plan-6  HN13  0.020
 3OE  plan-7  C11   0.020
 3OE  plan-7  C9    0.020
 3OE  plan-7  O10   0.020
 3OE  plan-7  C2    0.020
 3OE  plan-7  N29   0.020
 3OE  plan-7  HN29  0.020

