# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:00:27 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCCCC)nc(OC)c2
#
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
 E4J  E4J  2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide  ligand  78  36  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E4J
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
 E4J  C3   C  CH1   0  -0.100  30.3864   6.8212  14.2305
 E4J  C5   C  CH1   0   0.045  30.7646   5.5455  13.4628
 E4J  O7   O  OH1   0  -0.672  31.5469   4.6719  14.2496
 E4J  C12  C  CH1   0  -0.369  29.8361   3.5315  12.1636
 E4J  C18  C  C     0   0.548  30.7080   3.8923  10.9732
 E4J  C14  C  CH3   0  -0.654  28.5403   2.8768  11.6963
 E4J  C22  C  CH2   0  -0.251  33.0054   3.8262  10.0833
 E4J  C25  C  CH2   0  -0.462  34.1308   2.8029  10.1171
 E4J  C28  C  CH2   0  -0.432  35.2305   3.0828   9.0964
 E4J  C31  C  CH3   0  -0.669  36.0167   4.3607   9.3633
 E4J  C35  C  CH2   0  -0.542  31.6247   7.6391  14.6192
 E4J  C38  C  CR6   0   0.159  31.2781   8.8558  15.4315
 E4J  C39  C  CR16  0  -0.339  31.6655   8.9539  16.7646
 E4J  C41  C  CR16  0  -0.243  31.3166  10.0591  17.5318
 E4J  C43  C  CR16  0  -0.270  30.5651  11.0833  16.9739
 E4J  C45  C  CR16  0  -0.240  30.1788  10.9999  15.6413
 E4J  C47  C  CR16  0  -0.298  30.5354   9.8975  14.8782
 E4J  C51  C  CR6   0   0.081  27.7114   6.5786  16.8801
 E4J  C52  C  CR16  0  -0.458  28.3307   7.1487  17.9727
 E4J  C54  C  CR6   0   0.518  27.7155   6.9904  19.2317
 E4J  C56  C  CR6   0   0.507  26.0379   5.7224  18.3131
 E4J  C57  C  CR16  0  -0.529  26.5287   5.8583  17.0173
 E4J  C60  C  CH3   0  -0.439  24.2495   4.3513  17.5778
 E4J  C66  C  CH2   0  -0.313  29.3438   8.4225  20.4772
 E4J  C69  C  CH2   0  -0.414  30.6042   7.7297  20.9865
 E4J  C72  C  CH2   0  -0.430  31.1249   6.6199  20.0832
 E4J  C75  C  CH3   0  -0.657  32.3932   5.9766  20.6265
 E4J  C9   C  CH2   0  -0.430  29.5338   4.7879  12.9888
 E4J  N1   N  NH1   0  -0.619  29.5969   6.5402  15.4091
 E4J  N20  N  NH1   0  -0.631  31.9882   3.5010  11.0618
 E4J  N55  N  N     0  -0.497  26.6013   6.2705  19.3735
 E4J  N64  N  NH1   0  -0.650  28.1959   7.5556  20.3588
 E4J  O19  O  O     0  -0.506  30.2635   4.5083  10.0114
 E4J  O50  O  O     0  -0.478  27.5702   7.1407  14.5831
 E4J  O59  O  O2    0  -0.447  24.9372   5.0237  18.6173
 E4J  H1   H  HCH1  0   0.264  29.7656   7.4251  13.5658
 E4J  H2   H  HCH1  0   0.223  31.3291   5.8849  12.5825
 E4J  H3   H  HOH1  0   0.457  32.4591   4.9751  14.2469
 E4J  H4   H  HCH1  0   0.251  30.3724   2.8226  12.7999
 E4J  H5   H  HCH3  0   0.233  27.9308   2.5925  12.5549
 E4J  H6   H  HCH3  0   0.226  27.9544   3.5594  11.0810
 E4J  H7   H  HCH3  0   0.236  28.7331   1.9740  11.1157
 E4J  H8   H  HCH2  0   0.232  33.3931   4.8332  10.2669
 E4J  H9   H  HCH2  0   0.236  32.5462   3.8388   9.0938
 E4J  H10  H  HCH2  0   0.236  33.7086   1.8116   9.9321
 E4J  H11  H  HCH2  0   0.222  34.5710   2.7733  11.1201
 E4J  H12  H  HCH2  0   0.217  34.7942   3.1197   8.0936
 E4J  H13  H  HCH2  0   0.230  35.9191   2.2347   9.0939
 E4J  H14  H  HCH3  0   0.231  36.8267   4.4795   8.6431
 E4J  H15  H  HCH3  0   0.222  35.3911   5.2517   9.2964
 E4J  H16  H  HCH3  0   0.218  36.4608   4.3461  10.3607
 E4J  H17  H  HCH2  0   0.248  32.3187   7.0172  15.1914
 E4J  H18  H  HCH2  0   0.268  32.1427   7.9298  13.7012
 E4J  H19  H  HCR6  0   0.252  32.2541   8.1588  17.2092
 E4J  H20  H  HCR6  0   0.256  31.6357  10.1208  18.5648
 E4J  H21  H  HCR6  0   0.256  30.2872  11.9430  17.5697
 E4J  H22  H  HCR6  0   0.255  29.6006  11.7981  15.1940
 E4J  H23  H  HCR6  0   0.249  30.2319   9.8484  13.8386
 E4J  H24  H  HCR6  0   0.271  29.2351   7.7281  17.8524
 E4J  H25  H  HCR6  0   0.278  26.0461   5.4202  16.1566
 E4J  H26  H  HCH3  0   0.264  23.4173   3.8324  18.0462
 E4J  H27  H  HCH3  0   0.233  23.8560   5.0457  16.8317
 E4J  H28  H  HCH3  0   0.232  24.8866   3.6176  17.0789
 E4J  H29  H  HCH2  0   0.233  29.5392   8.8964  19.5138
 E4J  H30  H  HCH2  0   0.263  29.0807   9.2338  21.1585
 E4J  H31  H  HCH2  0   0.220  31.3771   8.4952  21.1116
 E4J  H32  H  HCH2  0   0.221  30.4123   7.3271  21.9863
 E4J  H33  H  HCH2  0   0.222  30.3546   5.8547  19.9569
 E4J  H34  H  HCH2  0   0.206  31.3233   7.0207  19.0841
 E4J  H35  H  HCH3  0   0.228  32.7454   5.1765  19.9746
 E4J  H36  H  HCH3  0   0.218  33.1992   6.7068  20.7183
 E4J  H37  H  HCH3  0   0.218  32.2247   5.5458  21.6152
 E4J  H38  H  HCH2  0   0.236  28.9109   5.4698  12.4038
 E4J  H39  H  HCH2  0   0.239  28.9359   4.4826  13.8521
 E4J  H40  H  HNH1  0   0.397  30.0737   6.1693  16.2163
 E4J  H41  H  HNH1  0   0.393  32.2933   3.0810  11.9258
 E4J  H42  H  HNH1  0   0.384  27.6758   7.3573  21.1984
 E4J  C49  C  C     0   0.510  28.2808   6.7804  15.5089

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
 E4J  C31  C28  single    1.524  0.020  1.524
 E4J  C28  C25  single    1.526  0.020  1.526
 E4J  C25  C22  single    1.521  0.020  1.521
 E4J  C22  N20  single    1.448  0.020  1.448
 E4J  N20  C18  single    1.342  0.020  1.342
 E4J  O19  C18  double    1.226  0.020  1.226
 E4J  C18  C12  single    1.519  0.020  1.519
 E4J  C14  C12  single    1.525  0.020  1.525
 E4J  C12  C9   single    1.533  0.020  1.533
 E4J  C9   C5   single    1.521  0.020  1.521
 E4J  O50  C49  double    1.221  0.020  1.221
 E4J  C5   C3   single    1.536  0.020  1.536
 E4J  C5   O7   single    1.412  0.020  1.412
 E4J  C3   C35  single    1.534  0.020  1.534
 E4J  C3   N1   single    1.446  0.020  1.446
 E4J  C47  C45  aromatic  1.387  0.020  1.387
 E4J  C47  C38  aromatic  1.394  0.020  1.394
 E4J  C35  C38  single    1.503  0.020  1.503
 E4J  C49  N1   single    1.341  0.020  1.341
 E4J  C49  C51  single    1.498  0.020  1.498
 E4J  C45  C43  aromatic  1.390  0.020  1.390
 E4J  C38  C39  aromatic  1.392  0.020  1.392
 E4J  C60  O59  single    1.416  0.020  1.416
 E4J  C57  C51  aromatic  1.392  0.020  1.392
 E4J  C57  C56  aromatic  1.392  0.020  1.392
 E4J  C51  C52  aromatic  1.379  0.020  1.379
 E4J  C43  C41  aromatic  1.387  0.020  1.387
 E4J  C39  C41  aromatic  1.390  0.020  1.390
 E4J  O59  C56  single    1.339  0.020  1.339
 E4J  C56  N55  aromatic  1.320  0.020  1.320
 E4J  C52  C54  aromatic  1.410  0.020  1.410
 E4J  N55  C54  aromatic  1.334  0.020  1.334
 E4J  C54  N64  single    1.349  0.020  1.349
 E4J  N64  C66  single    1.443  0.020  1.443
 E4J  C66  C69  single    1.526  0.020  1.526
 E4J  C72  C69  single    1.523  0.020  1.523
 E4J  C72  C75  single    1.522  0.020  1.522
 E4J  C3   H1   single    0.970  0.020  1.090
 E4J  C5   H2   single    0.970  0.020  1.090
 E4J  O7   H3   single    0.850  0.020  0.980
 E4J  C12  H4   single    0.970  0.020  1.090
 E4J  C14  H5   single    0.970  0.020  1.090
 E4J  C14  H6   single    0.970  0.020  1.090
 E4J  C14  H7   single    0.970  0.020  1.090
 E4J  C22  H8   single    0.970  0.020  1.090
 E4J  C22  H9   single    0.970  0.020  1.090
 E4J  C25  H10  single    0.970  0.020  1.090
 E4J  C25  H11  single    0.970  0.020  1.090
 E4J  C28  H12  single    0.970  0.020  1.090
 E4J  C28  H13  single    0.970  0.020  1.090
 E4J  C31  H14  single    0.970  0.020  1.090
 E4J  C31  H15  single    0.970  0.020  1.090
 E4J  C31  H16  single    0.970  0.020  1.090
 E4J  C35  H17  single    0.970  0.020  1.090
 E4J  C35  H18  single    0.970  0.020  1.090
 E4J  C39  H19  single    0.930  0.020  1.080
 E4J  C41  H20  single    0.930  0.020  1.080
 E4J  C43  H21  single    0.930  0.020  1.080
 E4J  C45  H22  single    0.930  0.020  1.080
 E4J  C47  H23  single    0.930  0.020  1.080
 E4J  C52  H24  single    0.930  0.020  1.080
 E4J  C57  H25  single    0.930  0.020  1.080
 E4J  C60  H26  single    0.970  0.020  1.090
 E4J  C60  H27  single    0.970  0.020  1.090
 E4J  C60  H28  single    0.970  0.020  1.090
 E4J  C66  H29  single    0.970  0.020  1.090
 E4J  C66  H30  single    0.970  0.020  1.090
 E4J  C69  H31  single    0.970  0.020  1.090
 E4J  C69  H32  single    0.970  0.020  1.090
 E4J  C72  H33  single    0.970  0.020  1.090
 E4J  C72  H34  single    0.970  0.020  1.090
 E4J  C75  H35  single    0.970  0.020  1.090
 E4J  C75  H36  single    0.970  0.020  1.090
 E4J  C75  H37  single    0.970  0.020  1.090
 E4J  C9   H38  single    0.970  0.020  1.090
 E4J  C9   H39  single    0.970  0.020  1.090
 E4J  N1   H40  single    0.860  0.020  1.020
 E4J  N20  H41  single    0.860  0.020  1.020
 E4J  N64  H42  single    0.860  0.020  1.020

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
 E4J  H1   C3   N1   107.05  3.000
 E4J  H1   C3   C35  108.57  3.000
 E4J  N1   C3   C35  109.74  3.000
 E4J  H1   C3   C5   107.16  3.000
 E4J  N1   C3   C5   112.35  3.000
 E4J  C35  C3   C5   111.76  3.000
 E4J  H2   C5   C9   108.64  3.000
 E4J  H2   C5   O7   110.65  3.000
 E4J  C9   C5   O7   108.29  3.000
 E4J  H2   C5   C3   105.68  3.000
 E4J  O7   C5   C3   111.82  3.000
 E4J  C9   C5   C3   111.72  3.000
 E4J  H3   O7   C5   109.21  3.000
 E4J  H4   C12  C9   108.35  3.000
 E4J  H4   C12  C14  108.47  3.000
 E4J  C9   C12  C14  110.43  3.000
 E4J  H4   C12  C18  109.18  3.000
 E4J  C9   C12  C18  109.90  3.000
 E4J  C14  C12  C18  110.46  3.000
 E4J  O19  C18  N20  122.99  3.000
 E4J  O19  C18  C12  121.75  3.000
 E4J  N20  C18  C12  115.26  3.000
 E4J  H7   C14  H6   108.23  3.000
 E4J  H7   C14  H5   107.58  3.000
 E4J  H6   C14  H5   107.90  3.000
 E4J  H7   C14  C12  111.61  3.000
 E4J  H6   C14  C12  111.16  3.000
 E4J  H5   C14  C12  110.22  3.000
 E4J  H9   C22  H8   106.89  3.000
 E4J  H9   C22  N20  108.65  3.000
 E4J  H8   C22  N20  110.00  3.000
 E4J  H9   C22  C25  109.83  3.000
 E4J  H8   C22  C25  110.68  3.000
 E4J  N20  C22  C25  110.70  3.000
 E4J  H11  C25  H10  106.59  3.000
 E4J  H11  C25  C28  109.12  3.000
 E4J  H10  C25  C28  109.35  3.000
 E4J  H11  C25  C22  109.62  3.000
 E4J  H10  C25  C22  108.69  3.000
 E4J  C28  C25  C22  113.25  3.000
 E4J  H13  C28  H12  105.98  3.000
 E4J  H13  C28  C31  109.04  3.000
 E4J  H12  C28  C31  109.75  3.000
 E4J  H13  C28  C25  108.26  3.000
 E4J  H12  C28  C25  109.37  3.000
 E4J  C31  C28  C25  114.10  3.000
 E4J  H16  C31  H15  107.47  3.000
 E4J  H16  C31  H14  107.62  3.000
 E4J  H15  C31  H14  107.25  3.000
 E4J  H16  C31  C28  111.02  3.000
 E4J  H15  C31  C28  112.23  3.000
 E4J  H14  C31  C28  111.03  3.000
 E4J  H18  C35  H17  106.85  3.000
 E4J  H18  C35  C38  110.34  3.000
 E4J  H17  C35  C38  108.90  3.000
 E4J  H18  C35  C3   108.14  3.000
 E4J  H17  C35  C3   109.98  3.000
 E4J  C38  C35  C3   112.48  3.000
 E4J  C47  C38  C39  118.42  3.000
 E4J  C39  C38  C35  120.69  3.000
 E4J  C47  C38  C35  120.88  3.000
 E4J  H19  C39  C41  119.54  3.000
 E4J  H19  C39  C38  119.48  3.000
 E4J  C41  C39  C38  120.99  3.000
 E4J  H20  C41  C43  120.07  3.000
 E4J  H20  C41  C39  119.86  3.000
 E4J  C43  C41  C39  120.07  3.000
 E4J  H21  C43  C45  120.27  3.000
 E4J  H21  C43  C41  120.27  3.000
 E4J  C45  C43  C41  119.45  3.000
 E4J  H22  C45  C47  119.74  3.000
 E4J  H22  C45  C43  120.02  3.000
 E4J  C47  C45  C43  120.24  3.000
 E4J  H23  C47  C45  119.43  3.000
 E4J  H23  C47  C38  119.74  3.000
 E4J  C45  C47  C38  120.83  3.000
 E4J  C57  C51  C52  121.16  3.000
 E4J  C52  C51  C49  119.91  3.000
 E4J  C57  C51  C49  118.88  3.000
 E4J  H24  C52  C54  121.64  3.000
 E4J  H24  C52  C51  120.61  3.000
 E4J  C54  C52  C51  117.71  3.000
 E4J  N64  C54  N55  115.76  3.000
 E4J  N64  C54  C52  122.92  3.000
 E4J  N55  C54  C52  121.32  3.000
 E4J  O59  C56  N55  112.65  3.000
 E4J  N55  C56  C57  123.82  3.000
 E4J  O59  C56  C57  123.53  3.000
 E4J  H25  C57  C56  123.01  3.000
 E4J  H25  C57  C51  120.75  3.000
 E4J  C56  C57  C51  116.23  3.000
 E4J  H28  C60  H27  108.98  3.000
 E4J  H28  C60  H26  108.82  3.000
 E4J  H27  C60  H26  108.78  3.000
 E4J  H28  C60  O59  111.77  3.000
 E4J  H27  C60  O59  111.99  3.000
 E4J  H26  C60  O59  106.39  3.000
 E4J  H30  C66  H29  105.75  3.000
 E4J  H30  C66  N64  107.81  3.000
 E4J  H29  C66  N64  109.32  3.000
 E4J  H30  C66  C69  109.16  3.000
 E4J  H29  C66  C69  110.12  3.000
 E4J  N64  C66  C69  114.31  3.000
 E4J  H32  C69  H31  106.05  3.000
 E4J  H32  C69  C72  109.50  3.000
 E4J  H31  C69  C72  109.63  3.000
 E4J  H32  C69  C66  109.09  3.000
 E4J  H31  C69  C66  107.69  3.000
 E4J  C72  C69  C66  114.55  3.000
 E4J  H34  C72  H33  106.17  3.000
 E4J  H34  C72  C75  109.24  3.000
 E4J  H33  C72  C75  109.42  3.000
 E4J  H34  C72  C69  109.67  3.000
 E4J  H33  C72  C69  109.74  3.000
 E4J  C75  C72  C69  112.40  3.000
 E4J  H37  C75  H36  107.57  3.000
 E4J  H37  C75  H35  107.56  3.000
 E4J  H36  C75  H35  107.62  3.000
 E4J  H37  C75  C72  111.19  3.000
 E4J  H36  C75  C72  111.26  3.000
 E4J  H35  C75  C72  111.45  3.000
 E4J  H39  C9   H38  106.55  3.000
 E4J  H39  C9   C12  107.69  3.000
 E4J  H38  C9   C12  109.60  3.000
 E4J  H39  C9   C5   109.60  3.000
 E4J  H38  C9   C5   108.49  3.000
 E4J  C12  C9   C5   114.60  3.000
 E4J  H40  N1   C49  118.06  3.000
 E4J  H40  N1   C3   117.76  3.000
 E4J  C49  N1   C3   124.15  3.000
 E4J  H41  N20  C22  117.40  3.000
 E4J  H41  N20  C18  117.83  3.000
 E4J  C22  N20  C18  124.06  3.000
 E4J  C56  N55  C54  119.68  3.000
 E4J  H42  N64  C66  117.42  3.000
 E4J  H42  N64  C54  115.46  3.000
 E4J  C66  N64  C54  127.10  3.000
 E4J  C60  O59  C56  118.70  3.000
 E4J  O50  C49  N1   124.56  3.000
 E4J  N1   C49  C51  114.63  3.000
 E4J  O50  C49  C51  120.81  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
 E4J  CONST_01  C43  C45  C47  C38     0.00   0.0  0
 E4J  CONST_02  C43  C41  C39  C38     0.00   0.0  0
 E4J  CONST_03  C45  C47  C38  C39     0.00   0.0  0
 E4J  CONST_04  C45  C43  C41  C39     0.00   0.0  0
 E4J  CONST_05  C47  C45  C43  C41     0.00   0.0  0
 E4J  CONST_06  C47  C38  C39  C41     0.00   0.0  0
 E4J  CONST_07  N55  C56  C57  C51     0.00   0.0  0
 E4J  CONST_08  N55  C54  C52  C51     0.00   0.0  0
 E4J  CONST_09  C56  C57  C51  C52     0.00   0.0  0
 E4J  CONST_10  C56  N55  C54  C52     0.00   0.0  0
 E4J  CONST_11  C57  C51  C52  C54     0.00   0.0  0
 E4J  CONST_12  C57  C56  N55  C54     0.00   0.0  0
 E4J  CONST_13  C45  C47  C38  C35   180.00   0.0  0
 E4J  CONST_14  C41  C39  C38  C35   180.00   0.0  0
 E4J  CONST_15  C56  C57  C51  C49   180.00   0.0  0
 E4J  CONST_16  C54  C52  C51  C49   180.00   0.0  0
 E4J  CONST_17  O59  C56  C57  C51   180.00   0.0  0
 E4J  CONST_18  N64  C54  C52  C51   180.00   0.0  0
 E4J  CONST_19  O59  C56  N55  C54   180.00   0.0  0
 E4J  CONST_20  N64  C54  N55  C56   180.00   0.0  0
 E4J  CONST_21  H22  C45  C47  C38   180.00   0.0  0
 E4J  CONST_22  H20  C41  C39  C38   180.00   0.0  0
 E4J  CONST_23  H23  C47  C38  C39   180.00   0.0  0
 E4J  CONST_24  H21  C43  C41  C39   180.00   0.0  0
 E4J  CONST_25  H19  C39  C41  C43   180.00   0.0  0
 E4J  CONST_26  H25  C57  C51  C52   180.00   0.0  0
 E4J  CONST_27  H24  C52  C51  C57   180.00   0.0  0
 E4J  CONST_28  C66  N64  C54  C52     0.00   0.0  0
 E4J  CONST_29  N55  C54  N64  C66   180.00   0.0  0
 E4J  CONST_30  H42  N64  C54  C52   180.00   0.0  0
 E4J  CONST_31  C51  C49  N1   C3    180.00   0.0  0
 E4J  CONST_32  H40  N1   C49  C51     0.00   0.0  0
 E4J  CONST_33  O50  C49  N1   C3      0.00   0.0  0
 E4J  CONST_34  C22  N20  C18  C12   180.00   0.0  0
 E4J  CONST_35  O19  C18  N20  C22     0.00   0.0  0
 E4J  CONST_36  H41  N20  C18  C12     0.00   0.0  0
 E4J  Var_01    C47  C38  C35  C3    -65.54  30.0  2
 E4J  Var_02    O50  C49  C51  C52  -130.59  30.0  2
 E4J  Var_03    N55  C56  O59  C60  -178.36  30.0  2
 E4J  Var_04    C69  C66  N64  C54  -100.65  30.0  3
 E4J  Var_05    H26  C60  O59  C56   178.37  30.0  3
 E4J  Var_06    C25  C22  N20  C18  -155.56  30.0  2
 E4J  Var_07    C31  C28  C25  C22    66.10  30.0  1
 E4J  Var_08    N20  C22  C25  C28   179.42  30.0  3
 E4J  Var_09    C75  C72  C69  C66   179.16  30.0  2
 E4J  Var_10    N64  C66  C69  C72    62.29  30.0  2
 E4J  Var_11    H14  C31  C28  C25   176.47  30.0  3
 E4J  Var_12    H35  C75  C72  C69   179.29  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
 E4J  chir_01  C3   C5  C35  N1   positiv
 E4J  chir_02  C5   O7  C3   C9   positiv
 E4J  chir_03  C12  C9  C14  C18  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
 E4J  plan-1  C35  0.020
 E4J  plan-1  C38  0.020
 E4J  plan-1  C39  0.020
 E4J  plan-1  C41  0.020
 E4J  plan-1  C43  0.020
 E4J  plan-1  C45  0.020
 E4J  plan-1  C47  0.020
 E4J  plan-1  H19  0.020
 E4J  plan-1  H20  0.020
 E4J  plan-1  H21  0.020
 E4J  plan-1  H22  0.020
 E4J  plan-1  H23  0.020
 E4J  plan-2  C51  0.020
 E4J  plan-2  C52  0.020
 E4J  plan-2  C54  0.020
 E4J  plan-2  C56  0.020
 E4J  plan-2  C57  0.020
 E4J  plan-2  N55  0.020
 E4J  plan-2  N64  0.020
 E4J  plan-2  O59  0.020
 E4J  plan-2  H24  0.020
 E4J  plan-2  H25  0.020
 E4J  plan-2  C49  0.020
 E4J  plan-3  C12  0.020
 E4J  plan-3  C18  0.020
 E4J  plan-3  C22  0.020
 E4J  plan-3  N20  0.020
 E4J  plan-3  O19  0.020
 E4J  plan-3  H41  0.020
 E4J  plan-4  C3   0.020
 E4J  plan-4  C51  0.020
 E4J  plan-4  N1   0.020
 E4J  plan-4  O50  0.020
 E4J  plan-4  H40  0.020
 E4J  plan-4  C49  0.020
 E4J  plan-5  C54  0.020
 E4J  plan-5  C66  0.020
 E4J  plan-5  N64  0.020
 E4J  plan-5  H42  0.020

