# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:21:00 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C
#
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
 JE2  JE2  (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide  peptide  78  41  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JE2
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
 JE2  C3    C  CR16  0  -0.331    8.0309   0.2669  -0.0759
 JE2  C4    C  CR16  0  -0.251    7.1395   1.2879  -0.3497
 JE2  C5    C  CR16  0  -0.296    5.7757   1.0609  -0.2551
 JE2  C6    C  CR6   0  -0.076    5.3073  -0.1963   0.1188
 JE2  C7    C  CR6   0  -0.029    6.1862  -1.2504   0.3895
 JE2  C1    C  CR6   0   0.329    7.5597  -0.9904   0.2928
 JE2  C8    C  CH3   0  -0.770    5.7230  -2.6361   0.7485
 JE2  C9    C  C     0   0.486    3.8313  -0.3634   0.3059
 JE2  O2    O  OH1   0  -0.628    8.4927  -1.9321   0.5434
 JE2  O10   O  O     0  -0.475    3.3548  -0.7945   1.3464
 JE2  C22   C  C     0   0.530   -0.4271  -1.2779  -1.1629
 JE2  N11   N  NH1   0  -0.624    3.0851   0.0339  -0.7405
 JE2  O23   O  O     0  -0.484   -1.1836  -1.0428  -2.0963
 JE2  C20   C  CH1   0  -0.067    1.0787  -1.2145  -1.3865
 JE2  C14   C  CR6   0   0.155    1.6657   2.5654  -0.6788
 JE2  C13   C  CH2   0  -0.561    1.1213   1.3461  -1.3673
 JE2  C17   C  CR16  0  -0.270    2.7260   4.7798   0.6651
 JE2  C12   C  CH1   0  -0.096    1.6436   0.0596  -0.7193
 JE2  O21   O  OH1   0  -0.660    1.3608  -1.2530  -2.7508
 JE2  C15   C  CR16  0  -0.327    2.7385   3.2739  -1.2119
 JE2  C19   C  CR16  0  -0.303    1.1241   2.9879   0.5338
 JE2  C16   C  CR16  0  -0.240    3.2674   4.3728  -0.5467
 JE2  C18   C  CR16  0  -0.240    1.6490   4.0851   1.2023
 JE2  C31   C  C     0   0.571   -2.8528  -0.0870  -0.0095
 JE2  N24   N  NR5   0  -0.470   -0.8809  -1.5277   0.0766
 JE2  O32   O  O     0  -0.474   -2.1885   0.9191   0.1695
 JE2  C30   C  CR15  0  -0.096   -2.3132  -1.4840   0.3057
 JE2  C27   C  CR5   0  -0.287   -2.5803  -1.8916   1.7769
 JE2  C25   C  CH2   0  -0.423   -0.0877  -2.0421   1.1781
 JE2  C28   C  CH3   0  -0.642   -3.9177  -2.6046   1.9187
 JE2  C29   C  CH3   0  -0.632   -2.4877  -0.7423   2.7751
 JE2  S26   S  S2    0   0.057   -1.2313  -3.0944   2.0936
 JE2  C34   C  CH2   0  -0.343   -4.8255   1.1453  -0.7880
 JE2  C35   C  CR6   0   0.032   -6.3125   0.9205  -0.7716
 JE2  C36   C  CR6   0   0.085   -7.0261   0.8748   0.4347
 JE2  C37   C  CR16  0  -0.297   -8.3981   0.6445   0.3866
 JE2  C38   C  CR16  0  -0.250   -9.0608   0.4612  -0.8202
 JE2  C39   C  CR16  0  -0.261   -8.3519   0.5082  -2.0100
 JE2  C40   C  CR16  0  -0.286   -6.9830   0.7381  -1.9763
 JE2  C41   C  CH3   0  -0.754   -6.3449   1.0839   1.7563
 JE2  HC3   H  HCR6  0   0.267    9.0989   0.4340  -0.1421
 JE2  HC4   H  HCR6  0   0.261    7.5101   2.2649  -0.6300
 JE2  HC5   H  HCR6  0   0.270    5.0772   1.8671  -0.4409
 JE2  HC81  H  HCH3  0   0.262    5.8395  -2.8363   1.8160
 JE2  HC82  H  HCH3  0   0.266    4.6775  -2.7991   0.5067
 JE2  HC83  H  HCH3  0   0.245    6.2852  -3.4000   0.2069
 JE2  HO2   H  HOH1  0   0.482    8.0974  -2.7399   0.8882
 JE2  H11   H  HNH1  0   0.404    3.5518   0.2805  -1.5993
 JE2  H20   H  HCH1  0   0.270    1.5680  -2.0754  -0.9187
 JE2  H131  H  HCH2  0   0.261    1.3866   1.3640  -2.4269
 JE2  H132  H  HCH2  0   0.280    0.0314   1.3495  -1.3083
 JE2  H17   H  HCR6  0   0.254    3.1356   5.6358   1.1857
 JE2  H12   H  HCH1  0   0.275    1.3441   0.0619   0.3297
 JE2  H21   H  HOH1  0   0.449    0.5655  -0.9607  -3.2185
 JE2  H15   H  HCR6  0   0.253    3.1643   2.9693  -2.1614
 JE2  H19   H  HCR6  0   0.247    0.2773   2.4540   0.9515
 JE2  H16   H  HCR6  0   0.254    4.1016   4.9116  -0.9778
 JE2  H18   H  HCR6  0   0.254    1.2148   4.4001   2.1426
 JE2  H30   H  HCR5  0   0.294   -2.7984  -2.2218  -0.3422
 JE2  H251  H  HCH2  0   0.305    0.7490  -2.6454   0.8338
 JE2  H252  H  HCH2  0   0.287    0.2999  -1.2438   1.8117
 JE2  H281  H  HCH3  0   0.257   -4.0428  -2.9871   2.9316
 JE2  H282  H  HCH3  0   0.244   -4.7404  -1.9114   1.7340
 JE2  H283  H  HCH3  0   0.253   -4.0090  -3.4366   1.2209
 JE2  H291  H  HCH3  0   0.253   -1.5497  -0.1920   2.7132
 JE2  H292  H  HCH3  0   0.240   -3.2988  -0.0282   2.6230
 JE2  H293  H  HCH3  0   0.253   -2.5841  -1.1356   3.7861
 JE2  H33   H  HNH1  0   0.406   -4.5567  -0.9484  -0.6951
 JE2  H341  H  HCH2  0   0.261   -4.5402   1.9267  -0.0828
 JE2  H342  H  HCH2  0   0.265   -4.5141   1.4836  -1.7804
 JE2  H37   H  HCR6  0   0.249   -8.9605   0.6105   1.3122
 JE2  H38   H  HCR6  0   0.256  -10.1290   0.2871  -0.8267
 JE2  H39   H  HCR6  0   0.255   -8.8566   0.3683  -2.9570
 JE2  H40   H  HCR6  0   0.252   -6.4229   0.7806  -2.9033
 JE2  H411  H  HCH3  0   0.251   -5.8413   2.0514   1.8012
 JE2  H412  H  HCH3  0   0.257   -7.0597   1.0438   2.5765
 JE2  H413  H  HCH3  0   0.242   -5.5853   0.3236   1.9452
 JE2  N33   N  NH1   0  -0.633   -4.1253  -0.0760  -0.4312

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
 JE2  C1   O2    single    1.349  0.020  1.349
 JE2  C1   C3    aromatic  1.392  0.020  1.392
 JE2  C1   C7    aromatic  1.401  0.020  1.401
 JE2  O2   HO2   single    0.850  0.020  0.980
 JE2  C3   C4    aromatic  1.383  0.020  1.383
 JE2  C3   HC3   single    0.930  0.020  1.080
 JE2  C4   C5    aromatic  1.386  0.020  1.386
 JE2  C4   HC4   single    0.930  0.020  1.080
 JE2  C5   C6    aromatic  1.393  0.020  1.393
 JE2  C5   HC5   single    0.930  0.020  1.080
 JE2  C6   C7    aromatic  1.399  0.020  1.399
 JE2  C6   C9    single    1.497  0.020  1.497
 JE2  C7   C8    single    1.504  0.020  1.504
 JE2  C8   HC81  single    0.970  0.020  1.090
 JE2  C8   HC82  single    0.970  0.020  1.090
 JE2  C8   HC83  single    0.970  0.020  1.090
 JE2  C9   O10   double    1.223  0.020  1.223
 JE2  C9   N11   single    1.345  0.020  1.345
 JE2  N11  C12   single    1.442  0.020  1.442
 JE2  N11  H11   single    0.860  0.020  1.020
 JE2  C12  C13   single    1.532  0.020  1.532
 JE2  C12  C20   single    1.545  0.020  1.545
 JE2  C12  H12   single    0.970  0.020  1.090
 JE2  C13  C14   single    1.502  0.020  1.502
 JE2  C13  H131  single    0.970  0.020  1.090
 JE2  C13  H132  single    0.970  0.020  1.090
 JE2  C14  C15   aromatic  1.392  0.020  1.392
 JE2  C14  C19   aromatic  1.394  0.020  1.394
 JE2  C15  C16   aromatic  1.389  0.020  1.389
 JE2  C15  H15   single    0.930  0.020  1.080
 JE2  C16  C17   aromatic  1.388  0.020  1.388
 JE2  C16  H16   single    0.930  0.020  1.080
 JE2  C17  C18   aromatic  1.390  0.020  1.390
 JE2  C17  H17   single    0.930  0.020  1.080
 JE2  C18  C19   aromatic  1.388  0.020  1.388
 JE2  C18  H18   single    0.930  0.020  1.080
 JE2  C19  H19   single    0.930  0.020  1.080
 JE2  C20  O21   single    1.394  0.020  1.394
 JE2  C20  C22   single    1.524  0.020  1.524
 JE2  C20  H20   single    0.970  0.020  1.090
 JE2  O21  H21   single    0.850  0.020  0.980
 JE2  C22  O23   double    1.224  0.020  1.224
 JE2  C22  N24   single    1.343  0.020  1.343
 JE2  N24  C25   single    1.452  0.020  1.452
 JE2  N24  C30   single    1.451  0.020  1.451
 JE2  C25  S26   single    1.804  0.020  1.804
 JE2  C25  H251  single    0.970  0.020  1.090
 JE2  C25  H252  single    0.970  0.020  1.090
 JE2  S26  C27   single    1.835  0.020  1.835
 JE2  C27  C28   single    1.522  0.020  1.522
 JE2  C27  C29   single    1.525  0.020  1.525
 JE2  C27  C30   single    1.550  0.020  1.550
 JE2  C28  H281  single    0.970  0.020  1.090
 JE2  C28  H282  single    0.970  0.020  1.090
 JE2  C28  H283  single    0.970  0.020  1.090
 JE2  C29  H291  single    0.970  0.020  1.090
 JE2  C29  H292  single    0.970  0.020  1.090
 JE2  C29  H293  single    0.970  0.020  1.090
 JE2  C30  C31   single    1.530  0.020  1.530
 JE2  C30  H30   single    0.970  0.020  1.090
 JE2  C31  O32   double    1.219  0.020  1.219
 JE2  C31  N33   single    1.341  0.020  1.341
 JE2  N33  C34   single    1.452  0.020  1.452
 JE2  N33  H33   single    0.860  0.020  1.020
 JE2  C34  C35   single    1.504  0.020  1.504
 JE2  C34  H341  single    0.970  0.020  1.090
 JE2  C34  H342  single    0.970  0.020  1.090
 JE2  C35  C36   aromatic  1.402  0.020  1.402
 JE2  C35  C40   aromatic  1.391  0.020  1.391
 JE2  C36  C37   aromatic  1.392  0.020  1.392
 JE2  C36  C41   single    1.501  0.020  1.501
 JE2  C37  C38   aromatic  1.389  0.020  1.389
 JE2  C37  H37   single    0.930  0.020  1.080
 JE2  C38  C39   aromatic  1.386  0.020  1.386
 JE2  C38  H38   single    0.930  0.020  1.080
 JE2  C39  C40   aromatic  1.388  0.020  1.388
 JE2  C39  H39   single    0.930  0.020  1.080
 JE2  C40  H40   single    0.930  0.020  1.080
 JE2  C41  H411  single    0.970  0.020  1.090
 JE2  C41  H412  single    0.970  0.020  1.090
 JE2  C41  H413  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
 JE2  HC3   C3   C1    119.29  3.000
 JE2  HC3   C3   C4    120.65  3.000
 JE2  C1    C3   C4    120.07  3.000
 JE2  HC4   C4   C5    120.19  3.000
 JE2  HC4   C4   C3    119.82  3.000
 JE2  C5    C4   C3    120.00  3.000
 JE2  HC5   C5   C6    120.09  3.000
 JE2  HC5   C5   C4    120.07  3.000
 JE2  C6    C5   C4    119.81  3.000
 JE2  C9    C6   C7    120.74  3.000
 JE2  C9    C6   C5    117.76  3.000
 JE2  C7    C6   C5    121.39  3.000
 JE2  C8    C7   C1    119.29  3.000
 JE2  C8    C7   C6    123.14  3.000
 JE2  C1    C7   C6    117.56  3.000
 JE2  O2    C1   C7    122.38  3.000
 JE2  C7    C1   C3    121.17  3.000
 JE2  O2    C1   C3    116.45  3.000
 JE2  HC83  C8   HC82  106.28  3.000
 JE2  HC83  C8   HC81  107.54  3.000
 JE2  HC82  C8   HC81  107.03  3.000
 JE2  HC83  C8   C7    111.55  3.000
 JE2  HC82  C8   C7    112.44  3.000
 JE2  HC81  C8   C7    111.66  3.000
 JE2  N11   C9   O10   123.36  3.000
 JE2  N11   C9   C6    114.63  3.000
 JE2  O10   C9   C6    121.99  3.000
 JE2  HO2   O2   C1    111.60  3.000
 JE2  N24   C22  C20   118.49  3.000
 JE2  N24   C22  O23   122.03  3.000
 JE2  C20   C22  O23   119.40  3.000
 JE2  H11   N11  C12   118.10  3.000
 JE2  H11   N11  C9    118.56  3.000
 JE2  C12   N11  C9    123.26  3.000
 JE2  H20   C20  O21   107.82  3.000
 JE2  H20   C20  C12   107.48  3.000
 JE2  O21   C20  C12   111.81  3.000
 JE2  H20   C20  C22   110.25  3.000
 JE2  O21   C20  C22   110.03  3.000
 JE2  C12   C20  C22   109.40  3.000
 JE2  C19   C14  C15   118.59  3.000
 JE2  C19   C14  C13   120.26  3.000
 JE2  C15   C14  C13   121.12  3.000
 JE2  H132  C13  H131  107.15  3.000
 JE2  H132  C13  C12   108.67  3.000
 JE2  H131  C13  C12   109.95  3.000
 JE2  H132  C13  C14   109.54  3.000
 JE2  H131  C13  C14   110.07  3.000
 JE2  C12   C13  C14   111.36  3.000
 JE2  H17   C17  C18   120.18  3.000
 JE2  H17   C17  C16   120.27  3.000
 JE2  C18   C17  C16   119.55  3.000
 JE2  H12   C12  C13   108.14  3.000
 JE2  H12   C12  C20   108.46  3.000
 JE2  C13   C12  C20   112.65  3.000
 JE2  H12   C12  N11   106.77  3.000
 JE2  C20   C12  N11   110.15  3.000
 JE2  C13   C12  N11   110.46  3.000
 JE2  H21   O21  C20   107.36  3.000
 JE2  H15   C15  C16   119.47  3.000
 JE2  H15   C15  C14   119.68  3.000
 JE2  C16   C15  C14   120.85  3.000
 JE2  H19   C19  C18   119.93  3.000
 JE2  H19   C19  C14   119.29  3.000
 JE2  C18   C19  C14   120.79  3.000
 JE2  H16   C16  C15   119.77  3.000
 JE2  H16   C16  C17   120.14  3.000
 JE2  C15   C16  C17   120.09  3.000
 JE2  H18   C18  C19   119.79  3.000
 JE2  H18   C18  C17   120.07  3.000
 JE2  C19   C18  C17   120.14  3.000
 JE2  N33   C31  C30   114.01  3.000
 JE2  N33   C31  O32   123.83  3.000
 JE2  C30   C31  O32   122.08  3.000
 JE2  C25   N24  C30   115.48  3.000
 JE2  C30   N24  C22   118.26  3.000
 JE2  C25   N24  C22   125.55  3.000
 JE2  H30   C30  C27   107.94  3.000
 JE2  H30   C30  N24   108.88  3.000
 JE2  C27   C30  N24   108.18  3.000
 JE2  H30   C30  C31   109.69  3.000
 JE2  C27   C30  C31   112.01  3.000
 JE2  N24   C30  C31   110.06  3.000
 JE2  S26   C27  C29   109.66  3.000
 JE2  C29   C27  C28   110.21  3.000
 JE2  S26   C27  C28   108.83  3.000
 JE2  C29   C27  C30   114.37  3.000
 JE2  C28   C27  C30   111.28  3.000
 JE2  S26   C27  C30   102.09  3.000
 JE2  H252  C25  H251  108.46  3.000
 JE2  H252  C25  S26   110.95  3.000
 JE2  H251  C25  S26   108.96  3.000
 JE2  H252  C25  N24   112.07  3.000
 JE2  H251  C25  N24   112.13  3.000
 JE2  S26   C25  N24   104.21  3.000
 JE2  H283  C28  H282  108.27  3.000
 JE2  H283  C28  H281  108.51  3.000
 JE2  H282  C28  H281  107.07  3.000
 JE2  H283  C28  C27   111.81  3.000
 JE2  H282  C28  C27   110.43  3.000
 JE2  H281  C28  C27   110.59  3.000
 JE2  H293  C29  H292  107.45  3.000
 JE2  H293  C29  H291  108.15  3.000
 JE2  H292  C29  H291  107.55  3.000
 JE2  H293  C29  C27   109.27  3.000
 JE2  H292  C29  C27   110.90  3.000
 JE2  H291  C29  C27   113.32  3.000
 JE2  C25   S26  C27    89.78  3.000
 JE2  H342  C34  H341  106.90  3.000
 JE2  H342  C34  C35   109.73  3.000
 JE2  H341  C34  C35   111.02  3.000
 JE2  H342  C34  N33   110.23  3.000
 JE2  H341  C34  N33   108.51  3.000
 JE2  C35   C34  N33   110.38  3.000
 JE2  C40   C35  C36   119.71  3.000
 JE2  C40   C35  C34   119.13  3.000
 JE2  C36   C35  C34   121.15  3.000
 JE2  C41   C36  C37   120.04  3.000
 JE2  C41   C36  C35   121.45  3.000
 JE2  C37   C36  C35   118.50  3.000
 JE2  H37   C37  C38   119.36  3.000
 JE2  H37   C37  C36   119.16  3.000
 JE2  C38   C37  C36   121.48  3.000
 JE2  H38   C38  C39   120.34  3.000
 JE2  H38   C38  C37   119.83  3.000
 JE2  C39   C38  C37   119.83  3.000
 JE2  H39   C39  C40   120.17  3.000
 JE2  H39   C39  C38   120.55  3.000
 JE2  C40   C39  C38   119.28  3.000
 JE2  H40   C40  C39   119.68  3.000
 JE2  H40   C40  C35   119.11  3.000
 JE2  C39   C40  C35   121.21  3.000
 JE2  H413  C41  H412  107.52  3.000
 JE2  H413  C41  H411  106.81  3.000
 JE2  H412  C41  H411  107.73  3.000
 JE2  H413  C41  C36   111.79  3.000
 JE2  H412  C41  C36   111.11  3.000
 JE2  H411  C41  C36   111.65  3.000
 JE2  H33   N33  C34   117.19  3.000
 JE2  H33   N33  C31   118.77  3.000
 JE2  C34   N33  C31   122.81  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
 JE2  CONST_01  C6    C7   C1   C3      0.00   0.0  0
 JE2  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 JE2  CONST_03  C7    C1   C3   C4      0.00   0.0  0
 JE2  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 JE2  CONST_05  C1    C3   C4   C5      0.00   0.0  0
 JE2  CONST_06  C1    C7   C6   C5      0.00   0.0  0
 JE2  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 JE2  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 JE2  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 JE2  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 JE2  CONST_11  C16   C15  C14  C19     0.00   0.0  0
 JE2  CONST_12  C16   C17  C18  C19     0.00   0.0  0
 JE2  CONST_13  C38   C37  C36  C35     0.00   0.0  0
 JE2  CONST_14  C38   C39  C40  C35     0.00   0.0  0
 JE2  CONST_15  C39   C40  C35  C36     0.00   0.0  0
 JE2  CONST_16  C39   C38  C37  C36     0.00   0.0  0
 JE2  CONST_17  C40   C35  C36  C37     0.00   0.0  0
 JE2  CONST_18  C40   C39  C38  C37     0.00   0.0  0
 JE2  CONST_19  C8    C7   C1   C3    180.00   0.0  0
 JE2  CONST_20  O2    C1   C3   C4    180.00   0.0  0
 JE2  CONST_21  C9    C6   C5   C4    180.00   0.0  0
 JE2  CONST_22  C8    C7   C6   C5    180.00   0.0  0
 JE2  CONST_23  O2    C1   C7   C6    180.00   0.0  0
 JE2  CONST_24  C9    C6   C7   C1    180.00   0.0  0
 JE2  CONST_25  C16   C15  C14  C13   180.00   0.0  0
 JE2  CONST_26  C18   C19  C14  C13   180.00   0.0  0
 JE2  CONST_27  C37   C36  C35  C34   180.00   0.0  0
 JE2  CONST_28  C39   C40  C35  C34   180.00   0.0  0
 JE2  CONST_29  C41   C36  C37  C38   180.00   0.0  0
 JE2  CONST_30  C41   C36  C35  C40   180.00   0.0  0
 JE2  CONST_31  HC5   C5   C4   C3    180.00   0.0  0
 JE2  CONST_32  HC3   C3   C4   C5    180.00   0.0  0
 JE2  CONST_33  HC4   C4   C5   C6    180.00   0.0  0
 JE2  CONST_34  H16   C16  C15  C14   180.00   0.0  0
 JE2  CONST_35  H18   C18  C19  C14   180.00   0.0  0
 JE2  CONST_36  H15   C15  C16  C17   180.00   0.0  0
 JE2  CONST_37  H19   C19  C18  C17   180.00   0.0  0
 JE2  CONST_38  H17   C17  C16  C15   180.00   0.0  0
 JE2  CONST_39  H37   C37  C36  C35   180.00   0.0  0
 JE2  CONST_40  H39   C39  C40  C35   180.00   0.0  0
 JE2  CONST_41  H40   C40  C35  C36   180.00   0.0  0
 JE2  CONST_42  H38   C38  C37  C36   180.00   0.0  0
 JE2  CONST_43  C25   N24  C22  O23   180.00   0.0  0
 JE2  CONST_44  C30   N24  C22  O23     0.00   0.0  0
 JE2  CONST_45  C25   N24  C22  C20     0.00   0.0  0
 JE2  CONST_46  C30   N24  C22  C20   180.00   0.0  0
 JE2  CONST_47  C12   N11  C9   C6    180.00   0.0  0
 JE2  CONST_48  C34   N33  C31  C30   180.00   0.0  0
 JE2  CONST_49  H11   N11  C9   C6      0.00   0.0  0
 JE2  CONST_50  H33   N33  C31  C30     0.00   0.0  0
 JE2  CONST_51  C12   N11  C9   O10     0.00   0.0  0
 JE2  CONST_52  C34   N33  C31  O32     0.00   0.0  0
 JE2  Var_01    S26   C25  N24  C30    24.87  30.0  1
 JE2  Var_02    C28   C27  S26  C25   158.21  30.0  1
 JE2  Var_03    O10   C9   C6   C5   -125.03  30.0  2
 JE2  Var_04    C15   C14  C13  C12   100.00  30.0  2
 JE2  Var_05    C36   C35  C34  N33    77.50  30.0  2
 JE2  Var_06    HC81  C8   C7   C6   -104.32  30.0  2
 JE2  Var_07    H281  C28  C27  C30   173.48  30.0  3
 JE2  Var_08    H291  C29  C27  C30   -53.42  30.0  3
 JE2  Var_09    H411  C41  C36  C35    57.96  30.0  2
 JE2  Var_10    C35   C34  N33  C31  -161.04  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
 JE2  chir_01  C20  C12  O21  C22  positiv
 JE2  chir_02  C12  N11  C13  C20  negativ
 JE2  chir_03  C30  N24  C27  C31  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
 JE2  plan-1  C3   0.020
 JE2  plan-1  C4   0.020
 JE2  plan-1  C5   0.020
 JE2  plan-1  C6   0.020
 JE2  plan-1  C7   0.020
 JE2  plan-1  C1   0.020
 JE2  plan-1  C8   0.020
 JE2  plan-1  C9   0.020
 JE2  plan-1  O2   0.020
 JE2  plan-1  HC3  0.020
 JE2  plan-1  HC4  0.020
 JE2  plan-1  HC5  0.020
 JE2  plan-2  C14  0.020
 JE2  plan-2  C13  0.020
 JE2  plan-2  C17  0.020
 JE2  plan-2  C15  0.020
 JE2  plan-2  C19  0.020
 JE2  plan-2  C16  0.020
 JE2  plan-2  C18  0.020
 JE2  plan-2  H17  0.020
 JE2  plan-2  H15  0.020
 JE2  plan-2  H19  0.020
 JE2  plan-2  H16  0.020
 JE2  plan-2  H18  0.020
 JE2  plan-3  C34  0.020
 JE2  plan-3  C35  0.020
 JE2  plan-3  C36  0.020
 JE2  plan-3  C37  0.020
 JE2  plan-3  C38  0.020
 JE2  plan-3  C39  0.020
 JE2  plan-3  C40  0.020
 JE2  plan-3  C41  0.020
 JE2  plan-3  H37  0.020
 JE2  plan-3  H38  0.020
 JE2  plan-3  H39  0.020
 JE2  plan-3  H40  0.020
 JE2  plan-4  C22  0.020
 JE2  plan-4  O23  0.020
 JE2  plan-4  C20  0.020
 JE2  plan-4  N24  0.020
 JE2  plan-4  C30  0.020
 JE2  plan-4  C25  0.020
 JE2  plan-5  C31  0.020
 JE2  plan-5  O32  0.020
 JE2  plan-5  C30  0.020
 JE2  plan-5  C34  0.020
 JE2  plan-5  H33  0.020
 JE2  plan-5  N33  0.020
 JE2  plan-6  C6   0.020
 JE2  plan-6  C9   0.020
 JE2  plan-6  O10  0.020
 JE2  plan-6  N11  0.020
 JE2  plan-6  C12  0.020
 JE2  plan-6  H11  0.020

