# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 03:10:16 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1
#
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
 E4Y  E4Y  (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide  ligand  87  38  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E4Y
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
 E4Y  C3   C  CH1   0  -0.120  30.8413   6.0264  13.8956
 E4Y  C5   C  CH2   0  -0.434  31.9736   6.7926  14.5859
 E4Y  C8   C  CH1   0  -0.236  31.5692   8.1923  15.0588
 E4Y  C10  C  CH2   0  -0.429  32.5383   8.7037  16.1257
 E4Y  C13  C  CH2   0  -0.435  32.1238  10.0143  16.7983
 E4Y  C16  C  CH2   0  -0.444  30.7141  10.0115  17.3907
 E4Y  C19  C  CH2   0  -0.444  30.4932   8.9296  18.4416
 E4Y  C22  C  CH2   0  -0.316  29.0615   8.9333  18.9663
 E4Y  C26  C  C     0   0.520  27.9138   6.8327  19.6596
 E4Y  C27  C  CR6   0  -0.015  27.3710   6.6306  18.2751
 E4Y  C28  C  CR16  0  -0.341  28.2022   6.5344  17.1701
 E4Y  C30  C  CR6   0   0.010  27.6577   6.2783  15.9130
 E4Y  C31  C  CR16  0  -0.383  26.2900   6.1187  15.7701
 E4Y  C33  C  CR6   0   0.431  25.4555   6.1719  16.8869
 E4Y  C34  C  CR16  0  -0.418  26.0002   6.4255  18.1429
 E4Y  C37  C  CH2   0  -0.194  23.2355   6.0133  17.7466
 E4Y  C40  C  CH3   0  -0.682  21.8539   5.7275  17.2093
 E4Y  C44  C  C     0   0.522  28.5126   6.2858  14.6825
 E4Y  C50  C  CH3   0  -0.662  30.5130   6.9741  21.4440
 E4Y  C54  C  CH3   0  -0.663  31.4477   9.1668  13.8917
 E4Y  C58  C  CH1   0   0.051  31.3178   4.7095  13.2733
 E4Y  C62  C  CH2   0  -0.432  30.1746   3.9596  12.6052
 E4Y  C65  C  CH1   0  -0.372  30.6198   2.7883  11.7215
 E4Y  C67  C  CH3   0  -0.655  29.4153   1.9713  11.2645
 E4Y  C71  C  C     0   0.551  31.3806   3.3191  10.5175
 E4Y  C75  C  CH2   0  -0.276  33.6288   3.5659   9.5192
 E4Y  C78  C  CH2   0  -0.436  34.2691   2.4065   8.7653
 E4Y  C81  C  CH2   0  -0.436  35.2841   2.8660   7.7220
 E4Y  C84  C  CH3   0  -0.667  34.6677   3.6218   6.5504
 E4Y  N1   N  NH1   0  -0.635  29.7616   5.8189  14.8414
 E4Y  N25  N  NT    0  -0.447  28.7694   7.8474  19.8909
 E4Y  N73  N  NH1   0  -0.627  32.7086   3.1203  10.5421
 E4Y  O36  O  O2    0  -0.470  24.1490   5.9706  16.6566
 E4Y  O45  O  O     0  -0.480  28.0779   6.7264  13.6277
 E4Y  O46  O  O     0  -0.493  27.5645   6.0554  20.5407
 E4Y  O60  O  OH1   0  -0.674  31.8935   3.8451  14.2320
 E4Y  O72  O  O     0  -0.506  30.8064   3.9063   9.6080
 E4Y  H1   H  HCH1  0   0.257  30.4420   6.6282  13.0771
 E4Y  H2   H  HCH2  0   0.228  32.3189   6.2112  15.4481
 E4Y  H3   H  HCH2  0   0.235  32.8251   6.8643  13.9003
 E4Y  H4   H  HCH1  0   0.214  30.5833   8.1034  15.5288
 E4Y  H5   H  HCH2  0   0.220  32.6569   7.9286  16.8895
 E4Y  H6   H  HCH2  0   0.223  33.5310   8.8324  15.6806
 E4Y  H7   H  HCH2  0   0.225  32.8442  10.2384  17.5912
 E4Y  H8   H  HCH2  0   0.225  32.2012  10.8394  16.0849
 E4Y  H9   H  HCH2  0   0.233  30.5175  10.9918  17.8349
 E4Y  H10  H  HCH2  0   0.218  29.9744   9.8961  16.5908
 E4Y  H11  H  HCH2  0   0.228  30.7224   7.9447  18.0260
 E4Y  H12  H  HCH2  0   0.235  31.1995   9.0742  19.2655
 E4Y  H13  H  HCH2  0   0.259  28.8686   9.8762  19.4869
 E4Y  H14  H  HCH2  0   0.262  28.3591   8.9030  18.1349
 E4Y  H15  H  HCR6  0   0.258  29.2676   6.6740  17.2905
 E4Y  H16  H  HCR6  0   0.270  25.8579   5.9388  14.7937
 E4Y  H17  H  HCR6  0   0.290  25.3742   6.4764  19.0232
 E4Y  H18  H  HCH2  0   0.229  23.5107   5.2686  18.5009
 E4Y  H19  H  HCH2  0   0.228  23.2660   6.9979  18.2251
 E4Y  H20  H  HCH3  0   0.239  21.1355   5.7646  18.0274
 E4Y  H21  H  HCH3  0   0.236  21.5531   6.4652  16.4655
 E4Y  H22  H  HCH3  0   0.236  21.7994   4.7362  16.7594
 E4Y  H23  H  HCH2  0   0.246  29.7191   8.9714  21.3395
 E4Y  H24  H  HCH2  0   0.252  28.5928   7.7953  21.9760
 E4Y  H25  H  HCH3  0   0.234  30.9357   7.1228  22.4381
 E4Y  H26  H  HCH3  0   0.234  30.1776   5.9403  21.3752
 E4Y  H27  H  HCH3  0   0.228  31.3098   7.1252  20.7158
 E4Y  H28  H  HCH3  0   0.232  31.0488  10.1306  14.2097
 E4Y  H29  H  HCH3  0   0.216  32.4249   9.3468  13.4365
 E4Y  H30  H  HCH3  0   0.230  30.7831   8.7898  13.1125
 E4Y  H31  H  HCH1  0   0.218  32.0607   4.9862  12.5115
 E4Y  H32  H  HCH2  0   0.236  29.5833   4.6609  12.0099
 E4Y  H33  H  HCH2  0   0.238  29.5056   3.5731  13.3794
 E4Y  H34  H  HCH1  0   0.249  31.2738   2.1397  12.3112
 E4Y  H35  H  HCH3  0   0.233  28.8941   1.5579  12.1282
 E4Y  H36  H  HCH3  0   0.226  28.7081   2.5878  10.7097
 E4Y  H37  H  HCH3  0   0.235  29.7119   1.1380  10.6262
 E4Y  H38  H  HCH2  0   0.237  34.4083   4.1748   9.9859
 E4Y  H39  H  HCH2  0   0.244  33.0811   4.2168   8.8406
 E4Y  H40  H  HCH2  0   0.221  33.4872   1.8100   8.2850
 E4Y  H41  H  HCH2  0   0.228  34.7664   1.7485   9.4841
 E4Y  H42  H  HCH2  0   0.228  35.8122   1.9887   7.3409
 E4Y  H43  H  HCH2  0   0.216  36.0434   3.4888   8.2054
 E4Y  H44  H  HCH3  0   0.230  35.4236   3.8702   5.8044
 E4Y  H45  H  HCH3  0   0.218  33.9033   3.0191   6.0565
 E4Y  H46  H  HCH3  0   0.222  34.2005   4.5576   6.8600
 E4Y  H47  H  HNH1  0   0.400  30.0028   5.3748  15.7145
 E4Y  H48  H  HNH1  0   0.395  33.0987   2.6284  11.3299
 E4Y  H49  H  HOH1  0   0.456  32.7700   4.1691  14.4593
 E4Y  C47  C  CH2   0  -0.312  29.3648   7.9470  21.2208

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
 E4Y  C84  C81  single    1.524  0.020  1.524
 E4Y  C81  C78  single    1.526  0.020  1.526
 E4Y  C78  C75  single    1.524  0.020  1.524
 E4Y  C75  N73  single    1.446  0.020  1.446
 E4Y  N73  C71  single    1.343  0.020  1.343
 E4Y  O72  C71  double    1.226  0.020  1.226
 E4Y  C71  C65  single    1.520  0.020  1.520
 E4Y  C67  C65  single    1.525  0.020  1.525
 E4Y  C65  C62  single    1.533  0.020  1.533
 E4Y  C62  C58  single    1.522  0.020  1.522
 E4Y  O45  C44  double    1.223  0.020  1.223
 E4Y  C58  C3   single    1.533  0.020  1.533
 E4Y  C58  O60  single    1.413  0.020  1.413
 E4Y  C54  C8   single    1.525  0.020  1.525
 E4Y  C3   C5   single    1.532  0.020  1.532
 E4Y  C3   N1   single    1.450  0.020  1.450
 E4Y  C44  N1   single    1.343  0.020  1.343
 E4Y  C44  C30  single    1.498  0.020  1.498
 E4Y  C5   C8   single    1.532  0.020  1.532
 E4Y  C8   C10  single    1.529  0.020  1.529
 E4Y  C31  C30  single    1.384  0.020  1.384
 E4Y  C31  C33  aromatic  1.395  0.020  1.395
 E4Y  C30  C28  aromatic  1.394  0.020  1.394
 E4Y  O36  C33  single    1.342  0.020  1.342
 E4Y  O36  C37  single    1.423  0.020  1.423
 E4Y  C40  C37  single    1.510  0.020  1.510
 E4Y  C10  C13  single    1.530  0.020  1.530
 E4Y  C33  C34  aromatic  1.392  0.020  1.392
 E4Y  C13  C16  single    1.529  0.020  1.529
 E4Y  C28  C27  aromatic  1.386  0.020  1.386
 E4Y  C16  C19  single    1.524  0.020  1.524
 E4Y  C34  C27  single    1.392  0.020  1.392
 E4Y  C27  C26  single    1.501  0.020  1.501
 E4Y  C19  C22  single    1.525  0.020  1.525
 E4Y  C22  N25  single    1.456  0.020  1.456
 E4Y  C26  N25  single    1.347  0.020  1.347
 E4Y  C26  O46  double    1.226  0.020  1.226
 E4Y  N25  C47  single    1.460  0.020  1.460
 E4Y  C47  C50  single    1.521  0.020  1.521
 E4Y  C3   H1   single    0.970  0.020  1.090
 E4Y  C5   H2   single    0.970  0.020  1.090
 E4Y  C5   H3   single    0.970  0.020  1.090
 E4Y  C8   H4   single    0.970  0.020  1.090
 E4Y  C10  H5   single    0.970  0.020  1.090
 E4Y  C10  H6   single    0.970  0.020  1.090
 E4Y  C13  H7   single    0.970  0.020  1.090
 E4Y  C13  H8   single    0.970  0.020  1.090
 E4Y  C16  H9   single    0.970  0.020  1.090
 E4Y  C16  H10  single    0.970  0.020  1.090
 E4Y  C19  H11  single    0.970  0.020  1.090
 E4Y  C19  H12  single    0.970  0.020  1.090
 E4Y  C22  H13  single    0.970  0.020  1.090
 E4Y  C22  H14  single    0.970  0.020  1.090
 E4Y  C28  H15  single    0.930  0.020  1.080
 E4Y  C31  H16  single    0.930  0.020  1.080
 E4Y  C34  H17  single    0.930  0.020  1.080
 E4Y  C37  H18  single    0.970  0.020  1.090
 E4Y  C37  H19  single    0.970  0.020  1.090
 E4Y  C40  H20  single    0.970  0.020  1.090
 E4Y  C40  H21  single    0.970  0.020  1.090
 E4Y  C40  H22  single    0.970  0.020  1.090
 E4Y  C47  H23  single    0.970  0.020  1.090
 E4Y  C47  H24  single    0.970  0.020  1.090
 E4Y  C50  H25  single    0.970  0.020  1.090
 E4Y  C50  H26  single    0.970  0.020  1.090
 E4Y  C50  H27  single    0.970  0.020  1.090
 E4Y  C54  H28  single    0.970  0.020  1.090
 E4Y  C54  H29  single    0.970  0.020  1.090
 E4Y  C54  H30  single    0.970  0.020  1.090
 E4Y  C58  H31  single    0.970  0.020  1.090
 E4Y  C62  H32  single    0.970  0.020  1.090
 E4Y  C62  H33  single    0.970  0.020  1.090
 E4Y  C65  H34  single    0.970  0.020  1.090
 E4Y  C67  H35  single    0.970  0.020  1.090
 E4Y  C67  H36  single    0.970  0.020  1.090
 E4Y  C67  H37  single    0.970  0.020  1.090
 E4Y  C75  H38  single    0.970  0.020  1.090
 E4Y  C75  H39  single    0.970  0.020  1.090
 E4Y  C78  H40  single    0.970  0.020  1.090
 E4Y  C78  H41  single    0.970  0.020  1.090
 E4Y  C81  H42  single    0.970  0.020  1.090
 E4Y  C81  H43  single    0.970  0.020  1.090
 E4Y  C84  H44  single    0.970  0.020  1.090
 E4Y  C84  H45  single    0.970  0.020  1.090
 E4Y  C84  H46  single    0.970  0.020  1.090
 E4Y  N1   H47  single    0.860  0.020  1.020
 E4Y  N73  H48  single    0.860  0.020  1.020
 E4Y  O60  H49  single    0.850  0.020  0.980

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
 E4Y  H1   C3   N1   107.19  3.000
 E4Y  H1   C3   C58  106.44  3.000
 E4Y  N1   C3   C58  111.92  3.000
 E4Y  H1   C3   C5   109.43  3.000
 E4Y  N1   C3   C5   109.15  3.000
 E4Y  C58  C3   C5   112.52  3.000
 E4Y  H3   C5   H2   106.39  3.000
 E4Y  H3   C5   C8   109.79  3.000
 E4Y  H2   C5   C8   108.97  3.000
 E4Y  H3   C5   C3   108.99  3.000
 E4Y  H2   C5   C3   108.80  3.000
 E4Y  C8   C5   C3   113.64  3.000
 E4Y  H4   C8   C54  107.96  3.000
 E4Y  H4   C8   C10  107.34  3.000
 E4Y  C54  C8   C10  111.75  3.000
 E4Y  H4   C8   C5   107.21  3.000
 E4Y  C10  C8   C5   110.71  3.000
 E4Y  C54  C8   C5   111.63  3.000
 E4Y  H6   C10  H5   105.57  3.000
 E4Y  H6   C10  C13  108.86  3.000
 E4Y  H5   C10  C13  109.22  3.000
 E4Y  H6   C10  C8   109.27  3.000
 E4Y  H5   C10  C8   108.58  3.000
 E4Y  C13  C10  C8   114.92  3.000
 E4Y  H8   C13  H7   105.76  3.000
 E4Y  H8   C13  C16  108.63  3.000
 E4Y  H7   C13  C16  109.06  3.000
 E4Y  H8   C13  C10  109.89  3.000
 E4Y  H7   C13  C10  108.39  3.000
 E4Y  C16  C13  C10  114.73  3.000
 E4Y  H10  C16  H9   105.64  3.000
 E4Y  H10  C16  C19  109.31  3.000
 E4Y  H9   C16  C19  109.26  3.000
 E4Y  H10  C16  C13  109.87  3.000
 E4Y  H9   C16  C13  108.75  3.000
 E4Y  C19  C16  C13  113.70  3.000
 E4Y  H12  C19  H11  105.65  3.000
 E4Y  H12  C19  C22  110.27  3.000
 E4Y  H11  C19  C22  109.26  3.000
 E4Y  H12  C19  C16  109.37  3.000
 E4Y  H11  C19  C16  110.30  3.000
 E4Y  C22  C19  C16  111.82  3.000
 E4Y  H14  C22  H13  105.87  3.000
 E4Y  H14  C22  N25  109.56  3.000
 E4Y  H13  C22  N25  107.77  3.000
 E4Y  H14  C22  C19  110.05  3.000
 E4Y  H13  C22  C19  109.35  3.000
 E4Y  N25  C22  C19  113.90  3.000
 E4Y  O46  C26  N25  122.35  3.000
 E4Y  O46  C26  C27  118.33  3.000
 E4Y  N25  C26  C27  119.31  3.000
 E4Y  C34  C27  C28  120.30  3.000
 E4Y  C34  C27  C26  117.61  3.000
 E4Y  C28  C27  C26  121.86  3.000
 E4Y  H15  C28  C30  120.61  3.000
 E4Y  H15  C28  C27  119.55  3.000
 E4Y  C30  C28  C27  119.83  3.000
 E4Y  C44  C30  C31  118.65  3.000
 E4Y  C31  C30  C28  120.02  3.000
 E4Y  C44  C30  C28  121.13  3.000
 E4Y  H16  C31  C33  119.31  3.000
 E4Y  H16  C31  C30  120.43  3.000
 E4Y  C33  C31  C30  120.26  3.000
 E4Y  O36  C33  C34  124.27  3.000
 E4Y  C34  C33  C31  119.67  3.000
 E4Y  O36  C33  C31  116.06  3.000
 E4Y  H17  C34  C33  121.09  3.000
 E4Y  H17  C34  C27  119.06  3.000
 E4Y  C33  C34  C27  119.84  3.000
 E4Y  H19  C37  H18  107.66  3.000
 E4Y  H19  C37  O36  110.11  3.000
 E4Y  H18  C37  O36  110.24  3.000
 E4Y  H19  C37  C40  110.56  3.000
 E4Y  H18  C37  C40  110.27  3.000
 E4Y  O36  C37  C40  108.02  3.000
 E4Y  H22  C40  H21  108.67  3.000
 E4Y  H22  C40  H20  107.94  3.000
 E4Y  H21  C40  H20  107.91  3.000
 E4Y  H22  C40  C37  111.40  3.000
 E4Y  H21  C40  C37  111.55  3.000
 E4Y  H20  C40  C37  109.26  3.000
 E4Y  O45  C44  N1   123.91  3.000
 E4Y  N1   C44  C30  115.58  3.000
 E4Y  O45  C44  C30  120.49  3.000
 E4Y  H27  C50  H26  108.33  3.000
 E4Y  H27  C50  H25  107.87  3.000
 E4Y  H26  C50  H25  107.84  3.000
 E4Y  H27  C50  C47  111.41  3.000
 E4Y  H26  C50  C47  111.42  3.000
 E4Y  H25  C50  C47  109.83  3.000
 E4Y  H30  C54  H29  107.70  3.000
 E4Y  H30  C54  H28  106.91  3.000
 E4Y  H29  C54  H28  107.64  3.000
 E4Y  H30  C54  C8   111.97  3.000
 E4Y  H29  C54  C8   110.66  3.000
 E4Y  H28  C54  C8   111.75  3.000
 E4Y  H31  C58  O60  110.41  3.000
 E4Y  H31  C58  C62  109.11  3.000
 E4Y  O60  C58  C62  107.61  3.000
 E4Y  H31  C58  C3   105.97  3.000
 E4Y  O60  C58  C3   112.13  3.000
 E4Y  C62  C58  C3   111.60  3.000
 E4Y  H33  C62  H32  106.33  3.000
 E4Y  H33  C62  C65  108.39  3.000
 E4Y  H32  C62  C65  109.46  3.000
 E4Y  H33  C62  C58  108.84  3.000
 E4Y  H32  C62  C58  109.22  3.000
 E4Y  C65  C62  C58  114.29  3.000
 E4Y  H34  C65  C71  109.56  3.000
 E4Y  H34  C65  C67  108.43  3.000
 E4Y  C71  C65  C67  110.18  3.000
 E4Y  H34  C65  C62  108.41  3.000
 E4Y  C67  C65  C62  110.64  3.000
 E4Y  C71  C65  C62  109.58  3.000
 E4Y  H37  C67  H36  108.10  3.000
 E4Y  H37  C67  H35  107.69  3.000
 E4Y  H36  C67  H35  107.91  3.000
 E4Y  H37  C67  C65  111.70  3.000
 E4Y  H36  C67  C65  111.22  3.000
 E4Y  H35  C67  C65  110.07  3.000
 E4Y  O72  C71  N73  123.22  3.000
 E4Y  O72  C71  C65  121.38  3.000
 E4Y  N73  C71  C65  115.39  3.000
 E4Y  H39  C75  H38  106.96  3.000
 E4Y  H39  C75  N73  107.76  3.000
 E4Y  H38  C75  N73  108.86  3.000
 E4Y  H39  C75  C78  110.98  3.000
 E4Y  H38  C75  C78  109.59  3.000
 E4Y  N73  C75  C78  112.51  3.000
 E4Y  H41  C78  H40  106.57  3.000
 E4Y  H41  C78  C81  109.14  3.000
 E4Y  H40  C78  C81  109.83  3.000
 E4Y  H41  C78  C75  108.87  3.000
 E4Y  H40  C78  C75  109.37  3.000
 E4Y  C81  C78  C75  112.86  3.000
 E4Y  H43  C81  H42  106.00  3.000
 E4Y  H43  C81  C84  109.75  3.000
 E4Y  H42  C81  C84  108.99  3.000
 E4Y  H43  C81  C78  109.31  3.000
 E4Y  H42  C81  C78  108.54  3.000
 E4Y  C84  C81  C78  113.93  3.000
 E4Y  H46  C84  H45  107.58  3.000
 E4Y  H46  C84  H44  107.19  3.000
 E4Y  H45  C84  H44  107.55  3.000
 E4Y  H46  C84  C81  112.36  3.000
 E4Y  H45  C84  C81  110.93  3.000
 E4Y  H44  C84  C81  111.00  3.000
 E4Y  H47  N1   C44  118.54  3.000
 E4Y  H47  N1   C3   116.71  3.000
 E4Y  C44  N1   C3   124.43  3.000
 E4Y  C47  N25  C26  117.82  3.000
 E4Y  C47  N25  C22  116.46  3.000
 E4Y  C26  N25  C22  125.46  3.000
 E4Y  H48  N73  C75  117.21  3.000
 E4Y  H48  N73  C71  118.00  3.000
 E4Y  C75  N73  C71  124.79  3.000
 E4Y  C37  O36  C33  119.28  3.000
 E4Y  H49  O60  C58  109.00  3.000
 E4Y  H24  C47  H23  106.57  3.000
 E4Y  H24  C47  N25  109.42  3.000
 E4Y  H23  C47  N25  107.20  3.000
 E4Y  H24  C47  C50  110.10  3.000
 E4Y  H23  C47  C50  109.85  3.000
 E4Y  N25  C47  C50  113.43  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
 E4Y  CONST_01  C31  C30  C28  C27     0.00   0.0  0
 E4Y  CONST_02  C31  C33  C34  C27     0.00   0.0  0
 E4Y  CONST_03  C33  C31  C30  C28     0.00   0.0  0
 E4Y  CONST_04  C33  C34  C27  C28     0.00   0.0  0
 E4Y  CONST_05  C34  C33  C31  C30     0.00   0.0  0
 E4Y  CONST_06  C34  C27  C28  C30     0.00   0.0  0
 E4Y  CONST_08  C27  C26  N25  C22     0.00   0.0  0
 E4Y  CONST_09  O36  C33  C34  C27   180.00   0.0  0
 E4Y  CONST_10  O36  C33  C31  C30   180.00   0.0  0
 E4Y  CONST_11  O45  C44  N1   C3      0.00   0.0  0
 E4Y  CONST_12  O46  C26  N25  C22   180.00   0.0  0
 E4Y  CONST_13  C47  N25  C26  C27   180.00   0.0  0
 E4Y  CONST_14  H15  C28  C27  C26     0.00   0.0  0
 E4Y  CONST_15  H17  C34  C27  C26     0.00   0.0  0
 E4Y  CONST_16  H16  C31  C30  C28   180.00   0.0  0
 E4Y  CONST_17  H47  N1   C44  C30     0.00   0.0  0
 E4Y  CONST_18  O46  C26  N25  C47     0.00   0.0  0
 E4Y  CONST_19  C75  N73  C71  C65   180.00   0.0  0
 E4Y  CONST_20  O72  C71  N73  C75     0.00   0.0  0
 E4Y  CONST_21  H48  N73  C71  C65     0.00   0.0  0
 E4Y  Var_01    C16  C13  C10  C8     53.42  30.0  1
 E4Y  Var_02    C19  C16  C13  C10    58.56  30.0  1
 E4Y  Var_03    C22  C19  C16  C13  -177.94  30.0  1
 E4Y  Var_04    N25  C22  C19  C16   175.17  30.0  1
 E4Y  Var_05    C26  N25  C22  C19  -113.79  30.0  1
 E4Y  Var_06    N1   C44  C30  C28    35.40  30.0  1
 E4Y  Var_07    N25  C26  C27  C28    52.56  30.0  1
 E4Y  Var_08    C50  C47  N25  C22  -107.10  30.0  3
 E4Y  Var_09    C40  C37  O36  C33  -178.83  30.0  3
 E4Y  Var_10    H25  C50  C47  N25   177.98  30.0  3
 E4Y  Var_11    C78  C75  N73  C71  -113.34  30.0  1
 E4Y  Var_12    C84  C81  C78  C75   -67.34  30.0  1
 E4Y  Var_13    N73  C75  C78  C81  -177.68  30.0  3
 E4Y  Var_14    H44  C84  C81  C78  -176.31  30.0  3
 E4Y  Var_15    H20  C40  C37  O36  -179.47  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
 E4Y  chir_01  C3   C58  C5   N1   positiv
 E4Y  chir_02  C8   C54  C5   C10  negativ
 E4Y  chir_03  C58  O60  C3   C62  positiv
 E4Y  chir_04  C65  C62  C67  C71  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
 E4Y  plan-1  C26  0.020
 E4Y  plan-1  C27  0.020
 E4Y  plan-1  C28  0.020
 E4Y  plan-1  C30  0.020
 E4Y  plan-1  C31  0.020
 E4Y  plan-1  C33  0.020
 E4Y  plan-1  C34  0.020
 E4Y  plan-1  C44  0.020
 E4Y  plan-1  O36  0.020
 E4Y  plan-1  H15  0.020
 E4Y  plan-1  H16  0.020
 E4Y  plan-1  H17  0.020
 E4Y  plan-2  C22  0.020
 E4Y  plan-2  C26  0.020
 E4Y  plan-2  C27  0.020
 E4Y  plan-2  N25  0.020
 E4Y  plan-2  O46  0.020
 E4Y  plan-2  C47  0.020
 E4Y  plan-3  C3   0.020
 E4Y  plan-3  C30  0.020
 E4Y  plan-3  C44  0.020
 E4Y  plan-3  N1   0.020
 E4Y  plan-3  O45  0.020
 E4Y  plan-3  H47  0.020
 E4Y  plan-4  C65  0.020
 E4Y  plan-4  C71  0.020
 E4Y  plan-4  C75  0.020
 E4Y  plan-4  N73  0.020
 E4Y  plan-4  O72  0.020
 E4Y  plan-4  H48  0.020

