# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 08:14:46 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: "(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C
#
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
 3EO  3EO  "(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide"  ligand  98  52  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3EO
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
 3EO  C1   C  CH2   0  -0.242   0.8430   2.7448  -3.1692
 3EO  C2   C  C     0  -0.074  -0.6391   2.7549  -2.8427
 3EO  C3   C  C     0  -0.501  -1.2516   4.0954  -2.3953
 3EO  C4   C  C     0  -0.185  -1.8250   3.3629  -1.1593
 3EO  C6   C  C     0   0.603  -3.3120   3.0360  -1.3440
 3EO  C7   C  C     0   0.704  -1.2830   0.9892  -1.0478
 3EO  C11  C  CH2   0  -0.318  -5.6118   3.3235  -0.6240
 3EO  C12  C  CH2   0  -0.435  -6.3982   2.1453  -0.0518
 3EO  C15  C  C1    0  -0.190  -5.0619  -1.4411  -0.8074
 3EO  C16  C  C1    0  -0.224  -4.1422  -1.9682  -1.6168
 3EO  C19  C  CT    0   0.041  -1.5554  -1.3117  -1.7006
 3EO  C21  C  CH2   0  -0.479  -1.9655  -1.8769  -3.0286
 3EO  C30  C  CH2   0  -0.471   1.4238  -3.5904   3.4881
 3EO  C31  C  CH2   0  -0.485   2.1465  -2.8112   2.4399
 3EO  C33  C  CR6   0   0.487   1.9076   2.1278  -1.1430
 3EO  C34  C  CR66  0  -0.027   1.8619   2.4673   0.2328
 3EO  C35  C  CR16  0  -0.464   2.2842   0.8557  -1.4969
 3EO  C36  C  CR66  0   0.217   2.2114   1.4626   1.1714
 3EO  C37  C  CR6   0   0.171   2.6004  -0.0638  -0.4767
 3EO  C39  C  CR16  0  -0.280   1.4549   3.7284   0.7059
 3EO  C40  C  CR16  0  -0.368   1.3979   3.9939   2.0475
 3EO  S25  S  S     0   1.393  -0.5606  -2.3922   2.0262
 3EO  O27  O  OS    0  -0.647  -0.3201  -1.2188   2.8496
 3EO  C26  C  CT    0  -0.238   0.8421  -3.4616   2.1073
 3EO  C29  C  CH3   0  -0.659   0.7898  -4.6435   1.1779
 3EO  N23  N  NC1   0  -0.826  -0.5526  -1.7944   0.4519
 3EO  C22  C  C     0   0.630  -1.3035  -2.2840  -0.5932
 3EO  O24  O  O     0  -0.433  -1.7466  -3.4080  -0.6120
 3EO  C20  C  CH1   0  -0.269  -3.0075  -1.2164  -2.2014
 3EO  C14  C  CH2   0  -0.523  -5.0789  -0.0547  -0.2434
 3EO  C13  C  CH2   0  -0.420  -6.2446   0.7927  -0.7552
 3EO  N9   N  NT    0  -0.447  -4.1757   3.3497  -0.3678
 3EO  C10  C  CH3   0  -0.553  -3.7531   3.7770   0.9548
 3EO  O8   O  O     0  -0.502  -3.6600   2.5397  -2.4106
 3EO  N18  N  NH1   0  -0.714  -0.7996  -0.0989  -1.7320
 3EO  O17  O  O     0  -0.484  -1.9259   0.8595  -0.0175
 3EO  N5   N  N     0  -0.489  -1.0078   2.2202  -1.5305
 3EO  O32  O  O2    0  -0.468   1.6127   3.0918  -2.0264
 3EO  C43  C  CR5   0   0.014   2.9774  -1.4350  -0.8677
 3EO  N45  N  N     0  -0.383   3.9854  -2.0989  -0.4060
 3EO  C47  C  CR5   0   0.378   4.0830  -3.3414  -0.9744
 3EO  C48  C  CH1   0  -0.308   5.2291  -4.2360  -0.5948
 3EO  C50  C  CH3   0  -0.664   5.2265  -4.5367   0.9034
 3EO  C49  C  CH3   0  -0.674   5.2578  -5.5228  -1.4085
 3EO  C46  C  CR15  0  -0.562   3.1037  -3.6215  -1.8802
 3EO  S44  S  S2    0   0.228   2.0400  -2.2920  -2.0386
 3EO  N38  N  N     0  -0.457   2.5788   0.2106   0.8003
 3EO  C41  C  CR16  0  -0.411   2.1500   1.7520   2.5446
 3EO  C42  C  CR6   0   0.402   1.7496   2.9947   2.9847
 3EO  O51  O  O2    0  -0.468   1.7094   3.1846   4.3124
 3EO  C52  C  CH3   0  -0.441   1.2421   4.4215   4.8198
 3EO  H1   H  HCH2  0   0.249   1.1524   1.7864  -3.5926
 3EO  H2   H  HCH2  0   0.283   1.0415   3.5010  -3.9290
 3EO  H3   H  H     0   0.276  -1.1848   2.2920  -3.6701
 3EO  H4   H  H     0   0.271  -0.5065   4.8430  -2.1288
 3EO  H5   H  H     0   0.274  -1.9729   4.5368  -3.0769
 3EO  H6   H  H     0   0.273  -1.5694   3.7999  -0.1960
 3EO  H7   H  HCH2  0   0.250  -5.7718   3.3817  -1.6993
 3EO  H8   H  HCH2  0   0.250  -6.0198   4.2439  -0.1982
 3EO  H9   H  HCH2  0   0.222  -6.1859   2.0345   1.0169
 3EO  H10  H  HCH2  0   0.236  -7.4476   2.4463  -0.1095
 3EO  H11  H  H     0   0.230  -5.8847  -2.0840  -0.5051
 3EO  H12  H  H     0   0.235  -4.2499  -3.0037  -1.9188
 3EO  H13  H  HCH2  0   0.281  -1.5939  -1.3655  -3.9078
 3EO  H14  H  HCH2  0   0.280  -1.9913  -2.9560  -3.1139
 3EO  H16  H  HCH2  0   0.279   0.9738  -3.0456   4.3078
 3EO  H17  H  HCH2  0   0.297   2.1946  -1.7344   2.5230
 3EO  H18  H  HCH2  0   0.280   3.0126  -3.2523   1.9689
 3EO  H19  H  HCR6  0   0.298   2.3910   0.5568  -2.5307
 3EO  H20  H  HCR6  0   0.270   1.1793   4.5047   0.0055
 3EO  H21  H  HCR6  0   0.290   1.0725   4.9724   2.3712
 3EO  H22  H  HCH3  0   0.254  -0.0971  -5.2541   1.3373
 3EO  H23  H  HCH3  0   0.253   0.8209  -4.3326   0.1347
 3EO  H24  H  HCH3  0   0.251   1.6642  -5.2698   1.3537
 3EO  H25  H  HNC1  0   0.435  -0.2234  -0.8393   0.4006
 3EO  H26  H  HCH1  0   0.294  -3.2481  -0.1968  -2.4860
 3EO  H27  H  HCH2  0   0.220  -5.1746  -0.1412   0.8455
 3EO  H28  H  HCH2  0   0.285  -4.1323   0.4432  -0.4246
 3EO  H29  H  HCH2  0   0.220  -7.1707   0.2273  -0.6155
 3EO  H30  H  HCH2  0   0.221  -6.1449   0.9466  -1.8331
 3EO  H31  H  HCH3  0   0.249  -3.3975   4.8088   0.9658
 3EO  H32  H  HCH3  0   0.264  -4.6023   3.7129   1.6305
 3EO  H33  H  HCH3  0   0.255  -2.9783   3.1252   1.3516
 3EO  H34  H  HNH1  0   0.398  -0.2547   0.0597  -2.5651
 3EO  H38  H  HCH1  0   0.248   6.1459  -3.6777  -0.8159
 3EO  H39  H  HCH3  0   0.220   4.3394  -5.1062   1.1890
 3EO  H40  H  HCH3  0   0.242   6.1013  -5.1301   1.1720
 3EO  H41  H  HCH3  0   0.236   5.2535  -3.6224   1.4958
 3EO  H42  H  HCH3  0   0.235   5.3315  -5.3257  -2.4789
 3EO  H43  H  HCH3  0   0.242   6.1207  -6.1256  -1.1258
 3EO  H44  H  HCH3  0   0.224   4.3648  -6.1278  -1.2378
 3EO  H45  H  HCR5  0   0.304   2.9567  -4.5210  -2.4561
 3EO  H47  H  HCR6  0   0.266   2.4084   0.9747   3.2530
 3EO  H48  H  HCH3  0   0.233   0.2188   4.6332   4.5004
 3EO  H49  H  HCH3  0   0.264   1.2590   4.3329   5.9029
 3EO  H50  H  HCH3  0   0.233   1.8858   5.2544   4.5271
 3EO  H15  H  HCH2  0   0.279   1.7799  -4.5776   3.7528
 3EO  O28  O  OS    0  -0.631  -1.7677  -3.1662   2.2336

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
 3EO  C1   C2   single    1.518  0.020  1.518
 3EO  C1   O32  single    1.421  0.020  1.421
 3EO  C2   C3   single    1.540  0.020  1.540
 3EO  C2   N5   single    1.464  0.020  1.464
 3EO  C3   C4   single    1.547  0.020  1.547
 3EO  C4   C6   single    1.534  0.020  1.534
 3EO  C4   N5   single    1.453  0.020  1.453
 3EO  C6   N9   single    1.341  0.020  1.341
 3EO  C6   O8   double    1.227  0.020  1.227
 3EO  C7   N18  single    1.373  0.020  1.373
 3EO  C7   O17  double    1.221  0.020  1.221
 3EO  C7   N5   single    1.351  0.020  1.351
 3EO  C11  C12  single    1.528  0.020  1.528
 3EO  C11  N9   single    1.459  0.020  1.459
 3EO  C12  C13  single    1.532  0.020  1.532
 3EO  C15  C16  double    1.334  0.020  1.334
 3EO  C15  C14  single    1.497  0.020  1.497
 3EO  C16  C20  single    1.481  0.020  1.481
 3EO  C19  C21  single    1.500  0.020  1.500
 3EO  C19  C22  single    1.495  0.020  1.495
 3EO  C19  C20  single    1.539  0.020  1.539
 3EO  C19  N18  single    1.429  0.020  1.429
 3EO  C21  C20  single    1.485  0.020  1.485
 3EO  O28  S25  double    1.449  0.020  1.449
 3EO  C30  C31  single    1.493  0.020  1.493
 3EO  C30  C26  single    1.504  0.020  1.504
 3EO  C31  C26  single    1.495  0.020  1.495
 3EO  C33  C34  aromatic  1.418  0.020  1.418
 3EO  C33  C35  aromatic  1.373  0.020  1.373
 3EO  C33  O32  single    1.340  0.020  1.340
 3EO  C34  C36  aromatic  1.419  0.020  1.419
 3EO  C34  C39  aromatic  1.407  0.020  1.407
 3EO  C35  C37  aromatic  1.409  0.020  1.409
 3EO  C36  N38  aromatic  1.357  0.020  1.357
 3EO  C36  C41  aromatic  1.405  0.020  1.405
 3EO  C37  C43  single    1.475  0.020  1.475
 3EO  C37  N38  aromatic  1.306  0.020  1.306
 3EO  C39  C40  aromatic  1.369  0.020  1.369
 3EO  C40  C42  aromatic  1.414  0.020  1.414
 3EO  S25  O27  double    1.453  0.020  1.453
 3EO  S25  C26  single    1.766  0.020  1.766
 3EO  S25  N23  single    1.684  0.020  1.684
 3EO  C26  C29  single    1.504  0.020  1.504
 3EO  N23  C22  single    1.377  0.020  1.377
 3EO  C22  O24  double    1.208  0.020  1.208
 3EO  C14  C13  single    1.529  0.020  1.529
 3EO  N9   C10  single    1.453  0.020  1.453
 3EO  C43  N45  aromatic  1.292  0.020  1.292
 3EO  C43  S44  aromatic  1.727  0.020  1.727
 3EO  N45  C47  aromatic  1.370  0.020  1.370
 3EO  C47  C48  single    1.503  0.020  1.503
 3EO  C47  C46  aromatic  1.363  0.020  1.363
 3EO  C48  C50  single    1.528  0.020  1.528
 3EO  C48  C49  single    1.523  0.020  1.523
 3EO  C46  S44  aromatic  1.710  0.020  1.710
 3EO  C41  C42  aromatic  1.378  0.020  1.378
 3EO  C42  O51  single    1.342  0.020  1.342
 3EO  O51  C52  single    1.416  0.020  1.416
 3EO  C1   H1   single    0.970  0.020  1.090
 3EO  C1   H2   single    0.970  0.020  1.090
 3EO  C2   H3   single    0.970  0.020  1.090
 3EO  C3   H4   single    0.970  0.020  1.090
 3EO  C3   H5   single    0.970  0.020  1.090
 3EO  C4   H6   single    0.970  0.020  1.090
 3EO  C11  H7   single    0.970  0.020  1.090
 3EO  C11  H8   single    0.970  0.020  1.090
 3EO  C12  H9   single    0.970  0.020  1.090
 3EO  C12  H10  single    0.970  0.020  1.090
 3EO  C15  H11  single    0.930  0.020  1.080
 3EO  C16  H12  single    0.930  0.020  1.080
 3EO  C21  H13  single    0.970  0.020  1.090
 3EO  C21  H14  single    0.970  0.020  1.090
 3EO  C30  H15  single    0.970  0.020  1.090
 3EO  C30  H16  single    0.970  0.020  1.090
 3EO  C31  H17  single    0.970  0.020  1.090
 3EO  C31  H18  single    0.970  0.020  1.090
 3EO  C35  H19  single    0.930  0.020  1.080
 3EO  C39  H20  single    0.930  0.020  1.080
 3EO  C40  H21  single    0.930  0.020  1.080
 3EO  C29  H22  single    0.970  0.020  1.090
 3EO  C29  H23  single    0.970  0.020  1.090
 3EO  C29  H24  single    0.970  0.020  1.090
 3EO  N23  H25  single    0.890  0.020  1.040
 3EO  C20  H26  single    0.970  0.020  1.090
 3EO  C14  H27  single    0.970  0.020  1.090
 3EO  C14  H28  single    0.970  0.020  1.090
 3EO  C13  H29  single    0.970  0.020  1.090
 3EO  C13  H30  single    0.970  0.020  1.090
 3EO  C10  H31  single    0.970  0.020  1.090
 3EO  C10  H32  single    0.970  0.020  1.090
 3EO  C10  H33  single    0.970  0.020  1.090
 3EO  N18  H34  single    0.890  0.020  1.040
 3EO  C48  H38  single    0.970  0.020  1.090
 3EO  C50  H39  single    0.970  0.020  1.090
 3EO  C50  H40  single    0.970  0.020  1.090
 3EO  C50  H41  single    0.970  0.020  1.090
 3EO  C49  H42  single    0.970  0.020  1.090
 3EO  C49  H43  single    0.970  0.020  1.090
 3EO  C49  H44  single    0.970  0.020  1.090
 3EO  C46  H45  single    0.930  0.020  1.080
 3EO  C41  H47  single    0.930  0.020  1.080
 3EO  C52  H48  single    0.970  0.020  1.090
 3EO  C52  H49  single    0.970  0.020  1.090
 3EO  C52  H50  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
 3EO  H2   C1   H1   106.66  3.000
 3EO  H2   C1   O32  107.01  3.000
 3EO  H1   C1   O32  111.88  3.000
 3EO  H2   C1   C2   108.85  3.000
 3EO  H1   C1   C2   111.45  3.000
 3EO  O32  C1   C2   110.75  3.000
 3EO  H3   C2   N5   113.44  3.000
 3EO  H3   C2   C3   112.93  3.000
 3EO  N5   C2   C3    87.56  3.000
 3EO  H3   C2   C1   108.76  3.000
 3EO  N5   C2   C1   115.87  3.000
 3EO  C3   C2   C1   117.17  3.000
 3EO  H5   C3   H4   109.21  3.000
 3EO  H5   C3   C4   116.59  3.000
 3EO  H4   C3   C4   112.54  3.000
 3EO  H5   C3   C2   115.82  3.000
 3EO  H4   C3   C2   113.37  3.000
 3EO  C4   C3   C2    88.13  3.000
 3EO  H6   C4   N5   114.20  3.000
 3EO  H6   C4   C6   114.83  3.000
 3EO  N5   C4   C6   110.30  3.000
 3EO  H6   C4   C3   115.47  3.000
 3EO  N5   C4   C3    87.70  3.000
 3EO  C6   C4   C3   111.35  3.000
 3EO  O8   C6   N9   123.02  3.000
 3EO  O8   C6   C4   117.78  3.000
 3EO  N9   C6   C4   119.15  3.000
 3EO  N5   C7   O17  120.37  3.000
 3EO  N5   C7   N18  118.20  3.000
 3EO  O17  C7   N18  121.42  3.000
 3EO  H8   C11  H7   106.55  3.000
 3EO  H8   C11  N9   106.49  3.000
 3EO  H7   C11  N9   108.49  3.000
 3EO  H8   C11  C12  108.14  3.000
 3EO  H7   C11  C12  109.60  3.000
 3EO  N9   C11  C12  117.05  3.000
 3EO  H10  C12  H9   105.39  3.000
 3EO  H10  C12  C13  108.36  3.000
 3EO  H9   C12  C13  109.83  3.000
 3EO  H10  C12  C11  105.19  3.000
 3EO  H9   C12  C11  110.11  3.000
 3EO  C13  C12  C11  117.21  3.000
 3EO  H11  C15  C14  115.75  3.000
 3EO  H11  C15  C16  117.19  3.000
 3EO  C14  C15  C16  127.05  3.000
 3EO  H12  C16  C20  116.80  3.000
 3EO  H12  C16  C15  118.56  3.000
 3EO  C20  C16  C15  124.55  3.000
 3EO  N18  C19  C20  116.06  3.000
 3EO  N18  C19  C22  118.62  3.000
 3EO  C20  C19  C22  116.12  3.000
 3EO  N18  C19  C21  116.41  3.000
 3EO  C20  C19  C21   58.49  3.000
 3EO  C22  C19  C21  117.17  3.000
 3EO  H14  C21  H13  114.51  3.000
 3EO  H14  C21  C20  118.06  3.000
 3EO  H13  C21  C20  118.88  3.000
 3EO  H14  C21  C19  116.86  3.000
 3EO  H13  C21  C19  116.54  3.000
 3EO  C20  C21  C19   62.05  3.000
 3EO  H16  C30  H15  114.25  3.000
 3EO  H16  C30  C26  119.44  3.000
 3EO  H15  C30  C26  115.46  3.000
 3EO  H16  C30  C31  118.06  3.000
 3EO  H15  C30  C31  119.25  3.000
 3EO  C26  C30  C31   59.86  3.000
 3EO  H18  C31  H17  113.87  3.000
 3EO  H18  C31  C26  115.15  3.000
 3EO  H17  C31  C26  119.29  3.000
 3EO  H18  C31  C30  118.76  3.000
 3EO  H17  C31  C30  119.18  3.000
 3EO  C26  C31  C30   60.44  3.000
 3EO  O32  C33  C35  123.83  3.000
 3EO  O32  C33  C34  117.40  3.000
 3EO  C35  C33  C34  118.74  3.000
 3EO  C39  C34  C36  118.92  3.000
 3EO  C39  C34  C33  123.38  3.000
 3EO  C36  C34  C33  117.68  3.000
 3EO  H19  C35  C37  119.31  3.000
 3EO  H19  C35  C33  121.98  3.000
 3EO  C37  C35  C33  118.65  3.000
 3EO  C41  C36  N38  118.00  3.000
 3EO  C41  C36  C34  119.35  3.000
 3EO  N38  C36  C34  122.64  3.000
 3EO  N38  C37  C43  117.30  3.000
 3EO  N38  C37  C35  124.53  3.000
 3EO  C43  C37  C35  118.17  3.000
 3EO  H20  C39  C40  119.01  3.000
 3EO  H20  C39  C34  119.96  3.000
 3EO  C40  C39  C34  121.03  3.000
 3EO  H21  C40  C42  121.07  3.000
 3EO  H21  C40  C39  118.80  3.000
 3EO  C42  C40  C39  120.13  3.000
 3EO  N23  S25  C26  104.72  3.000
 3EO  N23  S25  O27  104.02  3.000
 3EO  C26  S25  O27  109.36  3.000
 3EO  N23  S25  O28  109.11  3.000
 3EO  C26  S25  O28  109.37  3.000
 3EO  O27  S25  O28  119.21  3.000
 3EO  C29  C26  S25  114.82  3.000
 3EO  C29  C26  C31  120.63  3.000
 3EO  S25  C26  C31  116.09  3.000
 3EO  C29  C26  C30  120.89  3.000
 3EO  S25  C26  C30  113.66  3.000
 3EO  C31  C26  C30   59.70  3.000
 3EO  H24  C29  H23  107.19  3.000
 3EO  H24  C29  H22  107.92  3.000
 3EO  H23  C29  H22  108.89  3.000
 3EO  H24  C29  C26  108.90  3.000
 3EO  H23  C29  C26  111.50  3.000
 3EO  H22  C29  C26  112.24  3.000
 3EO  H25  N23  C22  118.35  3.000
 3EO  H25  N23  S25  112.59  3.000
 3EO  C22  N23  S25  125.50  3.000
 3EO  O24  C22  N23  122.86  3.000
 3EO  O24  C22  C19  122.11  3.000
 3EO  N23  C22  C19  115.01  3.000
 3EO  H26  C20  C21  115.29  3.000
 3EO  H26  C20  C19  110.64  3.000
 3EO  C21  C20  C19   59.45  3.000
 3EO  H26  C20  C16  114.23  3.000
 3EO  C21  C20  C16  122.10  3.000
 3EO  C19  C20  C16  124.26  3.000
 3EO  H28  C14  H27  106.15  3.000
 3EO  H28  C14  C13  110.78  3.000
 3EO  H27  C14  C13  108.03  3.000
 3EO  H28  C14  C15  110.63  3.000
 3EO  H27  C14  C15  107.59  3.000
 3EO  C13  C14  C15  113.31  3.000
 3EO  H30  C13  H29  106.01  3.000
 3EO  H30  C13  C14  109.78  3.000
 3EO  H29  C13  C14  108.43  3.000
 3EO  H30  C13  C12  109.72  3.000
 3EO  H29  C13  C12  108.22  3.000
 3EO  C14  C13  C12  114.33  3.000
 3EO  C10  N9   C11  116.84  3.000
 3EO  C10  N9   C6   122.98  3.000
 3EO  C11  N9   C6   120.14  3.000
 3EO  H33  C10  H32  107.12  3.000
 3EO  H33  C10  H31  109.32  3.000
 3EO  H32  C10  H31  107.70  3.000
 3EO  H33  C10  N9   111.30  3.000
 3EO  H32  C10  N9   108.74  3.000
 3EO  H31  C10  N9   112.46  3.000
 3EO  H34  N18  C19  115.94  3.000
 3EO  H34  N18  C7   118.51  3.000
 3EO  C19  N18  C7   118.38  3.000
 3EO  C7   N5   C4   120.72  3.000
 3EO  C7   N5   C2   134.78  3.000
 3EO  C4   N5   C2    94.78  3.000
 3EO  C33  O32  C1   118.27  3.000
 3EO  S44  C43  N45  114.24  3.000
 3EO  S44  C43  C37  120.15  3.000
 3EO  N45  C43  C37  125.62  3.000
 3EO  C47  N45  C43  111.92  3.000
 3EO  C46  C47  C48  126.40  3.000
 3EO  C46  C47  N45  114.26  3.000
 3EO  C48  C47  N45  119.31  3.000
 3EO  H38  C48  C49  107.87  3.000
 3EO  H38  C48  C50  107.42  3.000
 3EO  C49  C48  C50  110.96  3.000
 3EO  H38  C48  C47  106.49  3.000
 3EO  C49  C48  C47  112.49  3.000
 3EO  C50  C48  C47  111.32  3.000
 3EO  H41  C50  H40  107.62  3.000
 3EO  H41  C50  H39  108.39  3.000
 3EO  H40  C50  H39  107.66  3.000
 3EO  H41  C50  C48  111.58  3.000
 3EO  H40  C50  C48  110.32  3.000
 3EO  H39  C50  C48  111.13  3.000
 3EO  H44  C49  H43  107.48  3.000
 3EO  H44  C49  H42  107.98  3.000
 3EO  H43  C49  H42  107.52  3.000
 3EO  H44  C49  C48  111.66  3.000
 3EO  H43  C49  C48  110.10  3.000
 3EO  H42  C49  C48  111.90  3.000
 3EO  H45  C46  S44  120.95  3.000
 3EO  H45  C46  C47  128.64  3.000
 3EO  S44  C46  C47  110.41  3.000
 3EO  C46  S44  C43   89.16  3.000
 3EO  C37  N38  C36  117.76  3.000
 3EO  H47  C41  C42  120.52  3.000
 3EO  H47  C41  C36  118.76  3.000
 3EO  C42  C41  C36  120.72  3.000
 3EO  O51  C42  C41  116.90  3.000
 3EO  O51  C42  C40  123.24  3.000
 3EO  C41  C42  C40  119.86  3.000
 3EO  C52  O51  C42  119.21  3.000
 3EO  H50  C52  H49  108.66  3.000
 3EO  H50  C52  H48  109.01  3.000
 3EO  H49  C52  H48  108.76  3.000
 3EO  H50  C52  O51  112.05  3.000
 3EO  H49  C52  O51  106.30  3.000
 3EO  H48  C52  O51  111.93  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
 3EO  CONST_01  N38  C36  C34  C33     0.00   0.0  0
 3EO  CONST_02  C41  C36  C34  C33   180.00   0.0  0
 3EO  CONST_03  C40  C39  C34  C33   180.00   0.0  0
 3EO  CONST_04  C43  C37  C35  C33   180.00   0.0  0
 3EO  CONST_05  N38  C37  C35  C33     0.00   0.0  0
 3EO  CONST_06  C37  C35  C33  C34     0.00   0.0  0
 3EO  CONST_07  C37  N38  C36  C34     0.00   0.0  0
 3EO  CONST_08  C42  C41  C36  C34     0.00   0.0  0
 3EO  CONST_09  C42  C40  C39  C34     0.00   0.0  0
 3EO  CONST_10  C36  C34  C33  C35     0.00   0.0  0
 3EO  CONST_11  C39  C34  C33  C35   180.00   0.0  0
 3EO  CONST_14  C36  N38  C37  C35     0.00   0.0  0
 3EO  CONST_15  C40  C39  C34  C36     0.00   0.0  0
 3EO  CONST_16  C43  C37  N38  C36   180.00   0.0  0
 3EO  CONST_17  C40  C42  C41  C36     0.00   0.0  0
 3EO  CONST_18  C47  N45  C43  C37   180.00   0.0  0
 3EO  CONST_19  C46  S44  C43  C37   180.00   0.0  0
 3EO  CONST_20  C41  C36  N38  C37   180.00   0.0  0
 3EO  CONST_21  N38  C36  C34  C39   180.00   0.0  0
 3EO  CONST_22  C41  C36  C34  C39     0.00   0.0  0
 3EO  CONST_23  C41  C42  C40  C39     0.00   0.0  0
 3EO  CONST_24  C46  C47  N45  C43     0.00   0.0  0
 3EO  CONST_25  C47  C46  S44  C43     0.00   0.0  0
 3EO  CONST_27  C46  S44  C43  N45     0.00   0.0  0
 3EO  CONST_28  S44  C46  C47  N45     0.00   0.0  0
 3EO  CONST_29  S44  C43  N45  C47     0.00   0.0  0
 3EO  CONST_31  C42  C41  C36  N38   180.00   0.0  0
 3EO  CONST_32  C11  N9   C6   C4    180.00   0.0  0
 3EO  CONST_36  O32  C33  C34  C36   180.00   0.0  0
 3EO  CONST_37  O51  C42  C41  C36   180.00   0.0  0
 3EO  CONST_38  O32  C33  C35  C37   180.00   0.0  0
 3EO  CONST_39  O32  C33  C34  C39     0.00   0.0  0
 3EO  CONST_40  O51  C42  C40  C39   180.00   0.0  0
 3EO  CONST_41  C48  C47  N45  C43   180.00   0.0  0
 3EO  CONST_42  S44  C46  C47  C48   180.00   0.0  0
 3EO  CONST_44  C10  N9   C6   C4      0.00   0.0  0
 3EO  CONST_46  O8   C6   N9   C11     0.00   0.0  0
 3EO  CONST_48  H20  C39  C34  C33     0.00   0.0  0
 3EO  CONST_49  H19  C35  C33  C34   180.00   0.0  0
 3EO  CONST_50  H47  C41  C36  C34   180.00   0.0  0
 3EO  CONST_51  H21  C40  C39  C34   180.00   0.0  0
 3EO  CONST_52  H45  C46  S44  C43   180.00   0.0  0
 3EO  CONST_53  H34  N18  C7   N5      0.00   0.0  0
 3EO  CONST_54  O8   C6   N9   C10   180.00   0.0  0
 3EO  CONST_56  H25  N23  C22  C19     0.00   0.0  0
 3EO  Var_01    C14  C15  C16  C20    -5.43   0.0  0
 3EO  Var_02    C12  C11  N9   C6    104.71  30.0  1
 3EO  Var_03    C21  C19  N18  C7    123.23  30.0  1
 3EO  Var_04    C14  C13  C12  C11    88.02  30.0  1
 3EO  Var_05    C15  C14  C13  C12   172.01  30.0  1
 3EO  Var_06    C19  C20  C16  C15   103.45  30.0  1
 3EO  Var_07    C13  C14  C15  C16   114.42  30.0  1
 3EO  Var_08    N9   C11  C12  C13   -74.62  30.0  1
 3EO  Var_09    S25  C26  C31  C30   103.38  30.0  1
 3EO  Var_10    H12  C16  C15  C14   178.04   0.0  0
 3EO  Var_11    C34  C33  O32  C1   -140.52  30.0  2
 3EO  Var_12    N23  C22  C19  C21   160.88  30.0  3
 3EO  Var_13    C30  C26  S25  O28   -90.80  30.0  3
 3EO  Var_14    C50  C48  C47  N45    59.97  30.0  2
 3EO  Var_15    H31  C10  N9   C6     75.87  30.0  3
 3EO  Var_16    H22  C29  C26  C30    85.55  30.0  3
 3EO  Var_17    C22  N23  S25  C26    97.67  30.0  3
 3EO  Var_18    H1   C1   O32  C33   -41.28  30.0  2
 3EO  Var_19    H39  C50  C48  C47    64.51  30.0  3
 3EO  Var_20    H42  C49  C48  C47    58.61  30.0  3
 3EO  Var_21    H48  C52  O51  C42    59.09  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
 3EO  chir_01  C2   C1   C3   N5   positiv
 3EO  chir_02  C4   N5   C6   C3   positiv
 3EO  chir_03  C19  C22  C20  N18  both
 3EO  chir_04  C26  C29  C31  C30  both
 3EO  chir_05  C20  C21  C19  C16  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
 3EO  plan-1  C15  0.020
 3EO  plan-1  C16  0.020
 3EO  plan-1  C20  0.020
 3EO  plan-1  C14  0.020
 3EO  plan-1  H11  0.020
 3EO  plan-1  H12  0.020
 3EO  plan-2  C4   0.020
 3EO  plan-2  C6   0.020
 3EO  plan-2  C11  0.020
 3EO  plan-2  N9   0.020
 3EO  plan-2  C10  0.020
 3EO  plan-2  O8   0.020
 3EO  plan-3  C37  0.020
 3EO  plan-3  C43  0.020
 3EO  plan-3  N45  0.020
 3EO  plan-3  C47  0.020
 3EO  plan-3  C48  0.020
 3EO  plan-3  C46  0.020
 3EO  plan-3  S44  0.020
 3EO  plan-3  H45  0.020
 3EO  plan-4  C33  0.020
 3EO  plan-4  C34  0.020
 3EO  plan-4  C35  0.020
 3EO  plan-4  C36  0.020
 3EO  plan-4  C37  0.020
 3EO  plan-4  C39  0.020
 3EO  plan-4  C40  0.020
 3EO  plan-4  O32  0.020
 3EO  plan-4  C43  0.020
 3EO  plan-4  N38  0.020
 3EO  plan-4  C41  0.020
 3EO  plan-4  C42  0.020
 3EO  plan-4  O51  0.020
 3EO  plan-4  H19  0.020
 3EO  plan-4  H20  0.020
 3EO  plan-4  H21  0.020
 3EO  plan-4  H47  0.020
 3EO  plan-5  C19  0.020
 3EO  plan-5  S25  0.020
 3EO  plan-5  N23  0.020
 3EO  plan-5  C22  0.020
 3EO  plan-5  O24  0.020
 3EO  plan-5  H25  0.020
 3EO  plan-6  C2   0.020
 3EO  plan-6  C4   0.020
 3EO  plan-6  C7   0.020
 3EO  plan-6  C19  0.020
 3EO  plan-6  N18  0.020
 3EO  plan-6  O17  0.020
 3EO  plan-6  N5   0.020
 3EO  plan-6  H34  0.020

