# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 22:28:26 2021
#   Inital geometry file: a 230 line input string
#   Ligand name: (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCCCN([C@H](C)c2ccccc2)C(=O)c3cc(cc(c3)c4occn4)C(=O)N[C@@H](C1)[C@H](O)CNCc5cccc(c5)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
 E5P  E5P  (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione  ligand  98  48  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E5P
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
 E5P  C3   C  CH1   0  -0.138  30.7108   5.7641  14.1320
 E5P  C5   C  CH2   0  -0.426  31.6597   6.7781  14.7815
 E5P  C8   C  CH1   0  -0.238  31.0100   8.1283  15.1002
 E5P  C10  C  CH2   0  -0.429  31.8737   8.9164  16.0872
 E5P  C13  C  CH2   0  -0.434  31.2296  10.1941  16.6269
 E5P  C16  C  CH2   0  -0.439  29.8465   9.9995  17.2493
 E5P  C19  C  CH2   0  -0.460  29.8134   8.9648  18.3669
 E5P  C22  C  CH2   0  -0.306  28.4180   8.8455  18.9706
 E5P  C26  C  C     0   0.534  27.5113   6.6649  19.7111
 E5P  C27  C  CR6   0  -0.022  27.0245   6.3906  18.3184
 E5P  C28  C  CR16  0  -0.302  27.8956   6.2646  17.2434
 E5P  C30  C  CR6   0   0.020  27.4182   5.9421  15.9782
 E5P  C31  C  CR16  0  -0.324  26.0571   5.7445  15.7877
 E5P  C33  C  CR6   0   0.025  25.1828   5.8291  16.8668
 E5P  C34  C  CR16  0  -0.317  25.6731   6.1466  18.1326
 E5P  C36  C  CR5   0   0.517  23.7544   5.5955  16.7068
 E5P  C38  C  CR15  0  -0.196  21.6675   5.3606  16.9551
 E5P  C40  C  CR15  0  -0.033  21.9491   5.1030  15.6614
 E5P  C43  C  C     0   0.523  28.3242   5.9183  14.7842
 E5P  C46  C  CH1   0  -0.136  28.6956   7.9366  21.3408
 E5P  C48  C  CH3   0  -0.700  29.1136   9.3611  21.6942
 E5P  C52  C  CR6   0   0.145  29.8017   6.9638  21.6989
 E5P  C53  C  CR16  0  -0.308  29.9086   6.5270  23.0169
 E5P  C55  C  CR16  0  -0.241  30.9394   5.6859  23.4096
 E5P  C57  C  CR16  0  -0.273  31.8830   5.2609  22.4825
 E5P  C59  C  CR16  0  -0.237  31.7806   5.6835  21.1648
 E5P  C61  C  CR16  0  -0.300  30.7480   6.5291  20.7781
 E5P  C63  C  CH3   0  -0.662  30.7303   8.9332  13.8346
 E5P  C67  C  CH1   0   0.052  31.3914   4.4179  13.8123
 E5P  C71  C  CH2   0  -0.279  30.4951   3.5575  12.9343
 E5P  C76  C  CH2   0  -0.330  30.3913   1.4507  11.7385
 E5P  C79  C  CR6   0   0.089  30.9054   1.8318  10.3687
 E5P  C80  C  CR16  0  -0.362  32.0893   2.5400  10.2092
 E5P  C82  C  CR6   0   0.190  32.5724   2.8836   8.9465
 E5P  C83  C  CR16  0  -0.353  31.8524   2.4826   7.8268
 E5P  C85  C  CR16  0  -0.228  30.6684   1.7669   7.9700
 E5P  C87  C  CR16  0  -0.325  30.1925   1.4505   9.2324
 E5P  C89  C  CH1   0  -0.324  33.8341   3.7046   8.8106
 E5P  C91  C  CH3   0  -0.652  33.6264   5.1087   9.3814
 E5P  C95  C  CH3   0  -0.645  35.0337   3.0204   9.4646
 E5P  N1   N  NH1   0  -0.644  29.5878   5.5302  15.0221
 E5P  N25  N  NT    0  -0.482  28.2440   7.7771  19.9507
 E5P  N37  N  N     0  -0.433  22.8350   5.6740  17.6099
 E5P  N74  N  NH1   0  -0.606  31.0066   2.2065  12.8072
 E5P  O42  O  O     0  -0.405  23.2854   5.2527  15.5015
 E5P  O44  O  O     0  -0.471  27.9099   6.2633  13.6875
 E5P  O45  O  O     0  -0.472  27.2232   5.8652  20.5895
 E5P  O69  O  OH1   0  -0.652  32.6087   4.6057  13.1295
 E5P  H1   H  HCH1  0   0.255  30.3085   6.1762  13.2037
 E5P  H2   H  HCH2  0   0.227  32.0564   6.3397  15.7061
 E5P  H3   H  HCH2  0   0.235  32.5168   6.9465  14.1245
 E5P  H4   H  HCH1  0   0.210  30.0500   7.9316  15.5902
 E5P  H5   H  HCH2  0   0.218  32.1342   8.2663  16.9292
 E5P  H6   H  HCH2  0   0.226  32.8243   9.1730  15.6072
 E5P  H7   H  HCH2  0   0.227  31.8990  10.6303  17.3743
 E5P  H8   H  HCH2  0   0.227  31.1496  10.9383  15.8304
 E5P  H9   H  HCH2  0   0.237  29.5000  10.9617  17.6377
 E5P  H10  H  HCH2  0   0.219  29.1246   9.7156  16.4753
 E5P  H11  H  HCH2  0   0.214  30.1338   7.9937  17.9787
 E5P  H12  H  HCH2  0   0.242  30.5438   9.2291  19.1363
 E5P  H13  H  HCH2  0   0.270  28.1440   9.7941  19.4332
 E5P  H14  H  HCH2  0   0.272  27.6888   8.7005  18.1747
 E5P  H15  H  HCR6  0   0.243  28.9517   6.4376  17.3995
 E5P  H16  H  HCR6  0   0.270  25.6911   5.5162  14.7957
 E5P  H17  H  HCR6  0   0.273  24.9881   6.2159  18.9674
 E5P  H18  H  HCR5  0   0.274  20.7120   5.3429  17.4532
 E5P  H19  H  HCR5  0   0.300  21.3680   4.8234  14.7994
 E5P  H20  H  HCH1  0   0.269  27.8416   7.7016  21.9812
 E5P  H21  H  HCH3  0   0.262  29.3606   9.3883  22.7548
 E5P  H22  H  HCH3  0   0.239  29.9952   9.6953  21.1499
 E5P  H23  H  HCH3  0   0.251  28.3061  10.0752  21.5344
 E5P  H24  H  HCR6  0   0.247  29.1719   6.8454  23.7461
 E5P  H25  H  HCR6  0   0.254  31.0013   5.3557  24.4387
 E5P  H26  H  HCR6  0   0.254  32.6881   4.6032  22.7838
 E5P  H27  H  HCR6  0   0.254  32.5055   5.3551  20.4309
 E5P  H28  H  HCR6  0   0.239  30.6823   6.8407  19.7442
 E5P  H29  H  HCH3  0   0.232  30.1910   9.8545  14.0588
 E5P  H30  H  HCH3  0   0.217  31.6644   9.2111  13.3397
 E5P  H31  H  HCH3  0   0.232  30.1267   8.3742  13.1188
 E5P  H32  H  HCH1  0   0.205  31.5636   3.8964  14.7674
 E5P  H33  H  HCH2  0   0.233  30.4548   4.0157  11.9416
 E5P  H34  H  HCH2  0   0.224  29.4680   3.5771  13.3226
 E5P  H35  H  HCH2  0   0.209  29.2921   1.5265  11.7329
 E5P  H36  H  HCH2  0   0.253  30.6139   0.3934  11.9082
 E5P  H37  H  HCR6  0   0.256  32.6269   2.8531  11.0964
 E5P  H38  H  HCR6  0   0.241  32.2124   2.7361   6.8362
 E5P  H39  H  HCR6  0   0.246  30.1109   1.4664   7.0915
 E5P  H40  H  HCR6  0   0.240  29.2616   0.9039   9.3379
 E5P  H41  H  HCH1  0   0.234  34.0501   3.8048   7.7423
 E5P  H42  H  HCH3  0   0.227  32.8078   5.6228   8.8755
 E5P  H43  H  HCH3  0   0.227  33.3869   5.0711  10.4462
 E5P  H44  H  HCH3  0   0.225  34.5263   5.7142   9.2605
 E5P  H45  H  HCH3  0   0.229  35.2043   2.0277   9.0461
 E5P  H46  H  HCH3  0   0.227  35.9410   3.6076   9.3115
 E5P  H47  H  HCH3  0   0.218  34.8923   2.9099  10.5413
 E5P  H48  H  HNH1  0   0.402  29.8142   5.1737  15.9378
 E5P  H49  H  HNH1  0   0.352  30.8625   1.7133  13.6786
 E5P  H51  H  HOH1  0   0.456  33.2870   4.8557  13.7635

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
 E5P  C89  C95  single    1.528  0.020  1.528
 E5P  C89  C91  single    1.530  0.020  1.530
 E5P  C89  C82  single    1.511  0.020  1.511
 E5P  C83  C82  aromatic  1.390  0.020  1.390
 E5P  C83  C85  aromatic  1.391  0.020  1.391
 E5P  C82  C80  aromatic  1.395  0.020  1.395
 E5P  C85  C87  aromatic  1.386  0.020  1.386
 E5P  C80  C79  aromatic  1.389  0.020  1.389
 E5P  C87  C79  aromatic  1.395  0.020  1.395
 E5P  C79  C76  single    1.512  0.020  1.512
 E5P  C76  N74  single    1.446  0.020  1.446
 E5P  N74  C71  single    1.450  0.020  1.450
 E5P  C71  C67  single    1.521  0.020  1.521
 E5P  O69  C67  single    1.408  0.020  1.408
 E5P  O44  C43  double    1.222  0.020  1.222
 E5P  C67  C3   single    1.542  0.020  1.542
 E5P  C63  C8   single    1.526  0.020  1.526
 E5P  C3   C5   single    1.533  0.020  1.533
 E5P  C3   N1   single    1.452  0.020  1.452
 E5P  C43  N1   single    1.343  0.020  1.343
 E5P  C43  C30  single    1.499  0.020  1.499
 E5P  O42  C40  aromatic  1.354  0.020  1.354
 E5P  O42  C36  aromatic  1.338  0.020  1.338
 E5P  C5   C8   single    1.532  0.020  1.532
 E5P  C40  C38  aromatic  1.349  0.020  1.349
 E5P  C8   C10  single    1.530  0.020  1.530
 E5P  C31  C30  single    1.389  0.020  1.389
 E5P  C31  C33  aromatic  1.391  0.020  1.391
 E5P  C30  C28  aromatic  1.390  0.020  1.390
 E5P  C36  C33  single    1.456  0.020  1.456
 E5P  C36  N37  aromatic  1.291  0.020  1.291
 E5P  C38  N37  aromatic  1.375  0.020  1.375
 E5P  C33  C34  aromatic  1.394  0.020  1.394
 E5P  C10  C13  single    1.529  0.020  1.529
 E5P  C13  C16  single    1.529  0.020  1.529
 E5P  C28  C27  aromatic  1.389  0.020  1.389
 E5P  C16  C19  single    1.523  0.020  1.523
 E5P  C34  C27  single    1.386  0.020  1.386
 E5P  C27  C26  single    1.501  0.020  1.501
 E5P  C19  C22  single    1.525  0.020  1.525
 E5P  C22  N25  single    1.460  0.020  1.460
 E5P  C26  N25  single    1.353  0.020  1.353
 E5P  C26  O45  double    1.222  0.020  1.222
 E5P  N25  C46  single    1.470  0.020  1.470
 E5P  C61  C59  aromatic  1.390  0.020  1.390
 E5P  C61  C52  aromatic  1.390  0.020  1.390
 E5P  C46  C48  single    1.526  0.020  1.526
 E5P  C46  C52  single    1.516  0.020  1.516
 E5P  C59  C57  aromatic  1.388  0.020  1.388
 E5P  C52  C53  aromatic  1.393  0.020  1.393
 E5P  C57  C55  aromatic  1.389  0.020  1.389
 E5P  C53  C55  aromatic  1.387  0.020  1.387
 E5P  C3   H1   single    0.970  0.020  1.090
 E5P  C5   H2   single    0.970  0.020  1.090
 E5P  C5   H3   single    0.970  0.020  1.090
 E5P  C8   H4   single    0.970  0.020  1.090
 E5P  C10  H5   single    0.970  0.020  1.090
 E5P  C10  H6   single    0.970  0.020  1.090
 E5P  C13  H7   single    0.970  0.020  1.090
 E5P  C13  H8   single    0.970  0.020  1.090
 E5P  C16  H9   single    0.970  0.020  1.090
 E5P  C16  H10  single    0.970  0.020  1.090
 E5P  C19  H11  single    0.970  0.020  1.090
 E5P  C19  H12  single    0.970  0.020  1.090
 E5P  C22  H13  single    0.970  0.020  1.090
 E5P  C22  H14  single    0.970  0.020  1.090
 E5P  C28  H15  single    0.930  0.020  1.080
 E5P  C31  H16  single    0.930  0.020  1.080
 E5P  C34  H17  single    0.930  0.020  1.080
 E5P  C38  H18  single    0.930  0.020  1.080
 E5P  C40  H19  single    0.930  0.020  1.080
 E5P  C46  H20  single    0.970  0.020  1.090
 E5P  C48  H21  single    0.970  0.020  1.090
 E5P  C48  H22  single    0.970  0.020  1.090
 E5P  C48  H23  single    0.970  0.020  1.090
 E5P  C53  H24  single    0.930  0.020  1.080
 E5P  C55  H25  single    0.930  0.020  1.080
 E5P  C57  H26  single    0.930  0.020  1.080
 E5P  C59  H27  single    0.930  0.020  1.080
 E5P  C61  H28  single    0.930  0.020  1.080
 E5P  C63  H29  single    0.970  0.020  1.090
 E5P  C63  H30  single    0.970  0.020  1.090
 E5P  C63  H31  single    0.970  0.020  1.090
 E5P  C67  H32  single    0.970  0.020  1.090
 E5P  C71  H33  single    0.970  0.020  1.090
 E5P  C71  H34  single    0.970  0.020  1.090
 E5P  C76  H35  single    0.970  0.020  1.090
 E5P  C76  H36  single    0.970  0.020  1.090
 E5P  C80  H37  single    0.930  0.020  1.080
 E5P  C83  H38  single    0.930  0.020  1.080
 E5P  C85  H39  single    0.930  0.020  1.080
 E5P  C87  H40  single    0.930  0.020  1.080
 E5P  C89  H41  single    0.970  0.020  1.090
 E5P  C91  H42  single    0.970  0.020  1.090
 E5P  C91  H43  single    0.970  0.020  1.090
 E5P  C91  H44  single    0.970  0.020  1.090
 E5P  C95  H45  single    0.970  0.020  1.090
 E5P  C95  H46  single    0.970  0.020  1.090
 E5P  C95  H47  single    0.970  0.020  1.090
 E5P  N1   H48  single    0.860  0.020  1.020
 E5P  N74  H49  single    0.890  0.020  1.040
 E5P  O69  H51  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
 E5P  H1   C3   N1   107.27  3.000
 E5P  H1   C3   C67  108.40  3.000
 E5P  N1   C3   C67  109.14  3.000
 E5P  H1   C3   C5   109.78  3.000
 E5P  N1   C3   C5   109.00  3.000
 E5P  C67  C3   C5   113.08  3.000
 E5P  H3   C5   H2   106.53  3.000
 E5P  H3   C5   C8   108.77  3.000
 E5P  H2   C5   C8   109.27  3.000
 E5P  H3   C5   C3   109.43  3.000
 E5P  H2   C5   C3   108.45  3.000
 E5P  C8   C5   C3   114.11  3.000
 E5P  H4   C8   C63  107.76  3.000
 E5P  H4   C8   C10  107.37  3.000
 E5P  C63  C8   C10  111.52  3.000
 E5P  H4   C8   C5   107.84  3.000
 E5P  C10  C8   C5   110.41  3.000
 E5P  C63  C8   C5   111.72  3.000
 E5P  H6   C10  H5   105.64  3.000
 E5P  H6   C10  C13  108.93  3.000
 E5P  H5   C10  C13  108.95  3.000
 E5P  H6   C10  C8   109.14  3.000
 E5P  H5   C10  C8   108.94  3.000
 E5P  C13  C10  C8   114.85  3.000
 E5P  H8   C13  H7   105.73  3.000
 E5P  H8   C13  C16  108.49  3.000
 E5P  H7   C13  C16  109.03  3.000
 E5P  H8   C13  C10  110.03  3.000
 E5P  H7   C13  C10  108.45  3.000
 E5P  C16  C13  C10  114.72  3.000
 E5P  H10  C16  H9   105.66  3.000
 E5P  H10  C16  C19  109.14  3.000
 E5P  H9   C16  C19  109.27  3.000
 E5P  H10  C16  C13  109.96  3.000
 E5P  H9   C16  C13  108.61  3.000
 E5P  C19  C16  C13  113.87  3.000
 E5P  H12  C19  H11  105.59  3.000
 E5P  H12  C19  C22  110.58  3.000
 E5P  H11  C19  C22  109.82  3.000
 E5P  H12  C19  C16  109.73  3.000
 E5P  H11  C19  C16  109.65  3.000
 E5P  C22  C19  C16  111.31  3.000
 E5P  H14  C22  H13  104.93  3.000
 E5P  H14  C22  N25  108.26  3.000
 E5P  H13  C22  N25  108.77  3.000
 E5P  H14  C22  C19  109.49  3.000
 E5P  H13  C22  C19  109.26  3.000
 E5P  N25  C22  C19  115.59  3.000
 E5P  O45  C26  N25  122.56  3.000
 E5P  O45  C26  C27  118.09  3.000
 E5P  N25  C26  C27  119.35  3.000
 E5P  C34  C27  C28  119.45  3.000
 E5P  C34  C27  C26  118.23  3.000
 E5P  C28  C27  C26  122.09  3.000
 E5P  H15  C28  C30  120.25  3.000
 E5P  H15  C28  C27  119.08  3.000
 E5P  C30  C28  C27  120.66  3.000
 E5P  C43  C30  C31  118.74  3.000
 E5P  C31  C30  C28  119.64  3.000
 E5P  C43  C30  C28  121.40  3.000
 E5P  H16  C31  C33  120.76  3.000
 E5P  H16  C31  C30  119.18  3.000
 E5P  C33  C31  C30  120.05  3.000
 E5P  C36  C33  C34  118.77  3.000
 E5P  C34  C33  C31  119.81  3.000
 E5P  C36  C33  C31  121.42  3.000
 E5P  H17  C34  C33  119.50  3.000
 E5P  H17  C34  C27  120.18  3.000
 E5P  C33  C34  C27  120.32  3.000
 E5P  O42  C36  N37  113.33  3.000
 E5P  N37  C36  C33  127.73  3.000
 E5P  O42  C36  C33  118.94  3.000
 E5P  H18  C38  N37  122.45  3.000
 E5P  H18  C38  C40  128.71  3.000
 E5P  N37  C38  C40  108.85  3.000
 E5P  H19  C40  O42  117.83  3.000
 E5P  H19  C40  C38  134.82  3.000
 E5P  O42  C40  C38  107.35  3.000
 E5P  O44  C43  N1   124.02  3.000
 E5P  N1   C43  C30  115.60  3.000
 E5P  O44  C43  C30  120.36  3.000
 E5P  H20  C46  N25  106.89  3.000
 E5P  H20  C46  C52  107.08  3.000
 E5P  N25  C46  C52  112.20  3.000
 E5P  H20  C46  C48  106.20  3.000
 E5P  C52  C46  C48  110.15  3.000
 E5P  N25  C46  C48  113.85  3.000
 E5P  H23  C48  H22  109.00  3.000
 E5P  H23  C48  H21  107.12  3.000
 E5P  H22  C48  H21  107.19  3.000
 E5P  H23  C48  C46  112.01  3.000
 E5P  H22  C48  C46  113.11  3.000
 E5P  H21  C48  C46  108.11  3.000
 E5P  C61  C52  C53  118.46  3.000
 E5P  C53  C52  C46  118.74  3.000
 E5P  C61  C52  C46  122.74  3.000
 E5P  H24  C53  C55  119.50  3.000
 E5P  H24  C53  C52  119.49  3.000
 E5P  C55  C53  C52  121.01  3.000
 E5P  H25  C55  C57  120.14  3.000
 E5P  H25  C55  C53  119.78  3.000
 E5P  C57  C55  C53  120.08  3.000
 E5P  H26  C57  C59  120.29  3.000
 E5P  H26  C57  C55  120.35  3.000
 E5P  C59  C57  C55  119.36  3.000
 E5P  H27  C59  C61  119.57  3.000
 E5P  H27  C59  C57  120.13  3.000
 E5P  C61  C59  C57  120.30  3.000
 E5P  H28  C61  C59  119.10  3.000
 E5P  H28  C61  C52  120.11  3.000
 E5P  C59  C61  C52  120.79  3.000
 E5P  H31  C63  H30  107.83  3.000
 E5P  H31  C63  H29  107.11  3.000
 E5P  H30  C63  H29  107.51  3.000
 E5P  H31  C63  C8   112.05  3.000
 E5P  H30  C63  C8   110.67  3.000
 E5P  H29  C63  C8   111.45  3.000
 E5P  H32  C67  O69  110.38  3.000
 E5P  H32  C67  C71  108.94  3.000
 E5P  O69  C67  C71  107.75  3.000
 E5P  H32  C67  C3   107.61  3.000
 E5P  O69  C67  C3   111.45  3.000
 E5P  C71  C67  C3   110.69  3.000
 E5P  H34  C71  H33  106.20  3.000
 E5P  H34  C71  N74  112.18  3.000
 E5P  H33  C71  N74  108.88  3.000
 E5P  H34  C71  C67  109.69  3.000
 E5P  H33  C71  C67  107.97  3.000
 E5P  N74  C71  C67  111.70  3.000
 E5P  H36  C76  H35  105.68  3.000
 E5P  H36  C76  N74  107.69  3.000
 E5P  H35  C76  N74  113.09  3.000
 E5P  H36  C76  C79  108.37  3.000
 E5P  H35  C76  C79  108.50  3.000
 E5P  N74  C76  C79  113.15  3.000
 E5P  C87  C79  C80  118.79  3.000
 E5P  C87  C79  C76  119.70  3.000
 E5P  C80  C79  C76  121.50  3.000
 E5P  H37  C80  C82  119.88  3.000
 E5P  H37  C80  C79  118.44  3.000
 E5P  C82  C80  C79  121.66  3.000
 E5P  C89  C82  C83  121.11  3.000
 E5P  C83  C82  C80  118.59  3.000
 E5P  C89  C82  C80  120.28  3.000
 E5P  H38  C83  C85  119.80  3.000
 E5P  H38  C83  C82  119.77  3.000
 E5P  C85  C83  C82  120.42  3.000
 E5P  H39  C85  C87  119.92  3.000
 E5P  H39  C85  C83  119.84  3.000
 E5P  C87  C85  C83  120.24  3.000
 E5P  H40  C87  C85  119.89  3.000
 E5P  H40  C87  C79  119.82  3.000
 E5P  C85  C87  C79  120.29  3.000
 E5P  H41  C89  C95  107.69  3.000
 E5P  H41  C89  C91  107.87  3.000
 E5P  C95  C89  C91  110.97  3.000
 E5P  H41  C89  C82  107.59  3.000
 E5P  C91  C89  C82  110.59  3.000
 E5P  C95  C89  C82  111.94  3.000
 E5P  H44  C91  H43  107.93  3.000
 E5P  H44  C91  H42  107.81  3.000
 E5P  H43  C91  H42  107.69  3.000
 E5P  H44  C91  C89  110.85  3.000
 E5P  H43  C91  C89  111.22  3.000
 E5P  H42  C91  C89  111.19  3.000
 E5P  H47  C95  H46  107.49  3.000
 E5P  H47  C95  H45  107.85  3.000
 E5P  H46  C95  H45  107.81  3.000
 E5P  H47  C95  C89  111.45  3.000
 E5P  H46  C95  C89  110.59  3.000
 E5P  H45  C95  C89  111.47  3.000
 E5P  H48  N1   C43  118.31  3.000
 E5P  H48  N1   C3   116.10  3.000
 E5P  C43  N1   C3   124.93  3.000
 E5P  C46  N25  C26  115.01  3.000
 E5P  C46  N25  C22  121.24  3.000
 E5P  C26  N25  C22  123.16  3.000
 E5P  C38  N37  C36  104.94  3.000
 E5P  H49  N74  C76  108.74  3.000
 E5P  H49  N74  C71  109.17  3.000
 E5P  C76  N74  C71  113.67  3.000
 E5P  C40  O42  C36  105.54  3.000
 E5P  H51  O69  C67  108.95  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
 E5P  CONST_01  C31  C30  C28  C27     0.00   0.0  0
 E5P  CONST_02  C31  C33  C34  C27     0.00   0.0  0
 E5P  CONST_03  C36  C33  C34  C27   180.00   0.0  0
 E5P  CONST_04  C33  C31  C30  C28     0.00   0.0  0
 E5P  CONST_05  C33  C34  C27  C28     0.00   0.0  0
 E5P  CONST_06  C36  C33  C31  C30   180.00   0.0  0
 E5P  CONST_07  C34  C33  C31  C30     0.00   0.0  0
 E5P  CONST_08  C34  C27  C28  C30     0.00   0.0  0
 E5P  CONST_09  O42  C36  C33  C31     0.00   0.0  0
 E5P  CONST_10  N37  C36  C33  C31   180.00   0.0  0
 E5P  CONST_11  C40  O42  C36  C33   180.00   0.0  0
 E5P  CONST_12  C38  N37  C36  C33   180.00   0.0  0
 E5P  CONST_13  O42  C36  C33  C34   180.00   0.0  0
 E5P  CONST_14  N37  C36  C33  C34     0.00   0.0  0
 E5P  CONST_15  C38  C40  O42  C36     0.00   0.0  0
 E5P  CONST_16  C40  C38  N37  C36     0.00   0.0  0
 E5P  CONST_17  O42  C36  N37  C38     0.00   0.0  0
 E5P  CONST_18  N37  C36  O42  C40     0.00   0.0  0
 E5P  CONST_19  C57  C59  C61  C52     0.00   0.0  0
 E5P  CONST_20  C57  C55  C53  C52     0.00   0.0  0
 E5P  CONST_21  C59  C61  C52  C53     0.00   0.0  0
 E5P  CONST_22  C59  C57  C55  C53     0.00   0.0  0
 E5P  CONST_23  C61  C59  C57  C55     0.00   0.0  0
 E5P  CONST_24  C61  C52  C53  C55     0.00   0.0  0
 E5P  CONST_25  C83  C82  C80  C79     0.00   0.0  0
 E5P  CONST_26  C83  C85  C87  C79     0.00   0.0  0
 E5P  CONST_27  C85  C83  C82  C80     0.00   0.0  0
 E5P  CONST_28  C85  C87  C79  C80     0.00   0.0  0
 E5P  CONST_29  C87  C85  C83  C82     0.00   0.0  0
 E5P  CONST_30  C87  C79  C80  C82     0.00   0.0  0
 E5P  CONST_31  O42  C40  C38  N37     0.00   0.0  0
 E5P  CONST_33  C27  C26  N25  C22     0.00   0.0  0
 E5P  CONST_34  C59  C61  C52  C46   180.00   0.0  0
 E5P  CONST_35  C55  C53  C52  C46   180.00   0.0  0
 E5P  CONST_36  C82  C80  C79  C76   180.00   0.0  0
 E5P  CONST_37  C85  C87  C79  C76   180.00   0.0  0
 E5P  CONST_38  C89  C82  C80  C79   180.00   0.0  0
 E5P  CONST_39  C89  C82  C83  C85   180.00   0.0  0
 E5P  CONST_41  O45  C26  N25  C22   180.00   0.0  0
 E5P  CONST_42  C46  N25  C26  C27   180.00   0.0  0
 E5P  CONST_43  H15  C28  C27  C26     0.00   0.0  0
 E5P  CONST_44  H17  C34  C27  C26     0.00   0.0  0
 E5P  CONST_45  H16  C31  C30  C28   180.00   0.0  0
 E5P  CONST_46  H19  C40  O42  C36   180.00   0.0  0
 E5P  CONST_47  H18  C38  N37  C36   180.00   0.0  0
 E5P  CONST_48  H27  C59  C61  C52   180.00   0.0  0
 E5P  CONST_49  H25  C55  C53  C52   180.00   0.0  0
 E5P  CONST_50  H28  C61  C52  C53   180.00   0.0  0
 E5P  CONST_51  H26  C57  C55  C53   180.00   0.0  0
 E5P  CONST_52  H24  C53  C55  C57   180.00   0.0  0
 E5P  CONST_53  H39  C85  C87  C79   180.00   0.0  0
 E5P  CONST_54  H38  C83  C82  C80   180.00   0.0  0
 E5P  CONST_55  H40  C87  C79  C80   180.00   0.0  0
 E5P  CONST_56  H37  C80  C82  C83   180.00   0.0  0
 E5P  CONST_57  H48  N1   C43  C30     0.00   0.0  0
 E5P  CONST_58  O45  C26  N25  C46     0.00   0.0  0
 E5P  Var_01    C16  C13  C10  C8     53.58  30.0  1
 E5P  Var_02    C19  C16  C13  C10    55.64  30.0  1
 E5P  Var_03    C22  C19  C16  C13   178.42  30.0  1
 E5P  Var_04    N25  C22  C19  C16   173.57  30.0  1
 E5P  Var_05    C26  N25  C22  C19  -109.60  30.0  1
 E5P  Var_06    N1   C43  C30  C28    33.43  30.0  1
 E5P  Var_07    N25  C26  C27  C28    58.27  30.0  1
 E5P  Var_08    C95  C89  C82  C80    58.86  30.0  2
 E5P  Var_09    N74  C76  C79  C80    17.03  30.0  2
 E5P  Var_10    C79  C76  N74  C71    76.73  30.0  2
 E5P  Var_11    H45  C95  C89  C82    57.31  30.0  3
 E5P  Var_12    H42  C91  C89  C82   -58.52  30.0  3
 E5P  Var_13    C76  N74  C71  C67  -165.57  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
 E5P  chir_01  C3   C67  C5   N1   positiv
 E5P  chir_02  C8   C63  C5   C10  negativ
 E5P  chir_03  C46  N25  C48  C52  positiv
 E5P  chir_04  C67  C71  O69  C3   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
 E5P  plan-1  C26  0.020
 E5P  plan-1  C27  0.020
 E5P  plan-1  C28  0.020
 E5P  plan-1  C30  0.020
 E5P  plan-1  C31  0.020
 E5P  plan-1  C33  0.020
 E5P  plan-1  C34  0.020
 E5P  plan-1  C36  0.020
 E5P  plan-1  C43  0.020
 E5P  plan-1  H15  0.020
 E5P  plan-1  H16  0.020
 E5P  plan-1  H17  0.020
 E5P  plan-2  C33  0.020
 E5P  plan-2  C36  0.020
 E5P  plan-2  C38  0.020
 E5P  plan-2  C40  0.020
 E5P  plan-2  N37  0.020
 E5P  plan-2  O42  0.020
 E5P  plan-2  H18  0.020
 E5P  plan-2  H19  0.020
 E5P  plan-3  C46  0.020
 E5P  plan-3  C52  0.020
 E5P  plan-3  C53  0.020
 E5P  plan-3  C55  0.020
 E5P  plan-3  C57  0.020
 E5P  plan-3  C59  0.020
 E5P  plan-3  C61  0.020
 E5P  plan-3  H24  0.020
 E5P  plan-3  H25  0.020
 E5P  plan-3  H26  0.020
 E5P  plan-3  H27  0.020
 E5P  plan-3  H28  0.020
 E5P  plan-4  C76  0.020
 E5P  plan-4  C79  0.020
 E5P  plan-4  C80  0.020
 E5P  plan-4  C82  0.020
 E5P  plan-4  C83  0.020
 E5P  plan-4  C85  0.020
 E5P  plan-4  C87  0.020
 E5P  plan-4  C89  0.020
 E5P  plan-4  H37  0.020
 E5P  plan-4  H38  0.020
 E5P  plan-4  H39  0.020
 E5P  plan-4  H40  0.020
 E5P  plan-5  C22  0.020
 E5P  plan-5  C26  0.020
 E5P  plan-5  C27  0.020
 E5P  plan-5  C46  0.020
 E5P  plan-5  N25  0.020
 E5P  plan-5  O45  0.020
 E5P  plan-6  C3   0.020
 E5P  plan-6  C30  0.020
 E5P  plan-6  C43  0.020
 E5P  plan-6  N1   0.020
 E5P  plan-6  O44  0.020
 E5P  plan-6  H48  0.020

