# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 14:49:49 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)Nc2ccc(CCCCC)cc2
#
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
 J76  J76  '(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  101  45  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J76
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
 J76  C25  C  CH3   0  -0.661  -8.1866  -8.3868   1.6221
 J76  C24  C  CH2   0  -0.418  -7.7288  -7.4375   0.5234
 J76  C23  C  CH2   0  -0.406  -6.7309  -6.3969   1.0165
 J76  C22  C  CH2   0  -0.410  -6.2770  -5.4353  -0.0744
 J76  C21  C  CH2   0  -0.414  -5.2503  -4.4172   0.4054
 J76  C20  C  CH2   0  -0.417  -4.8271  -3.4506  -0.6927
 J76  C19  C  CH2   0  -0.584  -3.7559  -2.4734  -0.2297
 J76  C30  C  C     0   0.580  -3.3315  -1.5082  -1.3161
 J76  O2   O  O     0  -0.506  -3.2897  -1.8338  -2.4948
 J76  N    N  NH1   0  -0.634  -2.9906  -0.2832  -0.8813
 J76  C1   C  CH1   0  -0.184  -2.5581   0.8008  -1.7348
 J76  C    C  CH2   0  -0.129  -3.7091   1.7820  -1.9105
 J76  OC1  O  O2    0  -0.495  -4.0324   2.3138  -0.6429
 J76  CG1  C  CH1   0   0.255  -5.2796   2.9174  -0.5539
 J76  OG   O  O2    0  -0.500  -6.3329   1.9996  -0.6649
 J76  CG   C  CH1   0  -0.009  -6.3612   1.0046   0.3451
 J76  CG5  C  CH2   0  -0.157  -7.4963   0.0535   0.0331
 J76  OG6  O  OH1   0  -0.658  -7.2027  -0.6119  -1.1730
 J76  CG4  C  CH1   0  -0.005  -6.4787   1.6219   1.7326
 J76  OG5  O  OH1   0  -0.673  -7.7439   2.2232   1.8627
 J76  CG3  C  CH1   0   0.004  -5.3515   2.6352   1.9274
 J76  OG4  O  OH1   0  -0.678  -5.5426   3.2502   3.1796
 J76  CG2  C  CH1   0  -0.015  -5.3642   3.6470   0.7894
 J76  OG3  O  OH1   0  -0.669  -4.2972   4.5407   0.9873
 J76  C2   C  CH1   0   0.034  -1.2802   1.4494  -1.1611
 J76  O1   O  OH1   0  -0.657  -1.0865   2.7479  -1.6690
 J76  C3   C  CH1   0   0.017  -0.0123   0.6062  -1.4118
 J76  O32  O  OH1   0  -0.654  -0.1951  -0.7647  -1.1444
 J76  C4   C  CH2   0  -0.456   1.1877   1.1733  -0.6562
 J76  C5   C  CH2   0  -0.411   2.4828   0.4180  -0.9305
 J76  C6   C  CH2   0  -0.598   3.6455   1.0200  -0.1590
 J76  C7   C  C     0   0.556   4.9444   0.2555  -0.3144
 J76  O    O  O     0  -0.470   5.0264  -0.7982  -0.9194
 J76  N1   N  NH1   0  -0.747   5.9969   0.8563   0.3014
 J76  C18  C  CR6   0   0.350   7.3133   0.4105   0.4567
 J76  C17  C  CR16  0  -0.302   7.8288  -0.7552  -0.1105
 J76  C16  C  CR16  0  -0.308   9.1518  -1.1085   0.1235
 J76  C13  C  CR16  0  -0.336   8.1577   1.1969   1.2456
 J76  C14  C  CR16  0  -0.299   9.4725   0.8272   1.4640
 J76  C15  C  CR6   0   0.125   9.9999  -0.3377   0.9096
 J76  C8   C  CH2   0  -0.503  11.4396  -0.7140   1.1160
 J76  C9   C  CH2   0  -0.409  12.3761   0.0026   0.1416
 J76  C10  C  CH2   0  -0.411  13.8357  -0.3894   0.3308
 J76  C11  C  CH2   0  -0.419  14.7785   0.3248  -0.6300
 J76  C12  C  CH3   0  -0.662  16.2345  -0.0747  -0.4337
 J76  H1   H  HCH3  0   0.215  -8.6904  -7.8460   2.4252
 J76  H2   H  HCH3  0   0.225  -8.8816  -9.1363   1.2416
 J76  H3   H  HCH3  0   0.215  -7.3394  -8.9153   2.0636
 J76  H4   H  HCH2  0   0.210  -7.2772  -8.0121  -0.2915
 J76  H5   H  HCH2  0   0.210  -8.5968  -6.9300   0.0916
 J76  H6   H  HCH2  0   0.206  -7.1769  -5.8274   1.8396
 J76  H7   H  HCH2  0   0.206  -5.8576  -6.9057   1.4393
 J76  H8   H  HCH2  0   0.207  -5.8535  -6.0072  -0.9072
 J76  H9   H  HCH2  0   0.207  -7.1480  -4.9092  -0.4805
 J76  H10  H  HCH2  0   0.208  -5.6623  -3.8540   1.2499
 J76  H11  H  HCH2  0   0.209  -4.3704  -4.9435   0.7917
 J76  H12  H  HCH2  0   0.218  -4.4543  -4.0151  -1.5501
 J76  H13  H  HCH2  0   0.226  -5.6993  -2.8903  -1.0406
 J76  H14  H  HCH2  0   0.238  -4.1002  -1.9268   0.6526
 J76  H15  H  HCH2  0   0.265  -2.8638  -3.0244   0.0886
 J76  H16  H  HNH1  0   0.391  -3.0890  -0.0830   0.1011
 J76  H17  H  HCH1  0   0.264  -2.3388   0.3827  -2.7208
 J76  H18  H  HCH2  0   0.218  -3.4510   2.5818  -2.6131
 J76  H19  H  HCH2  0   0.229  -4.5536   1.2297  -2.3353
 J76  H20  H  HCH1  0   0.229  -5.4309   3.6268  -1.3802
 J76  H21  H  HCH1  0   0.219  -5.4326   0.4189   0.3297
 J76  H22  H  HCH2  0   0.201  -7.5856  -0.6491   0.8721
 J76  H23  H  HCH2  0   0.205  -8.4423   0.6035  -0.0296
 J76  H24  H  HOH1  0   0.455  -7.9080  -1.2427  -1.3418
 J76  H25  H  HCH1  0   0.232  -6.3497   0.8144   2.4696
 J76  H26  H  HOH1  0   0.451  -7.7516   2.7216   2.6873
 J76  H27  H  HCH1  0   0.217  -4.3978   2.0881   1.9058
 J76  H28  H  HOH1  0   0.454  -4.9476   4.0054   3.2410
 J76  H29  H  HCH1  0   0.229  -6.3254   4.1772   0.8047
 J76  H30  H  HOH1  0   0.458  -4.4723   5.3460   0.4915
 J76  H31  H  HCH1  0   0.228  -1.4165   1.5758  -0.0803
 J76  H32  H  HOH1  0   0.446  -0.8436   2.6825  -2.5994
 J76  H33  H  HCH1  0   0.221   0.1961   0.6549  -2.4899
 J76  H34  H  HOH1  0   0.440  -0.3551  -0.8780  -0.2013
 J76  H35  H  HCH2  0   0.232   1.3130   2.2258  -0.9209
 J76  H36  H  HCH2  0   0.220   0.9748   1.1522   0.4202
 J76  H37  H  HCH2  0   0.229   2.3632  -0.6305  -0.6558
 J76  H38  H  HCH2  0   0.225   2.6978   0.4380  -2.0026
 J76  H39  H  HCH2  0   0.269   3.8062   2.0608  -0.4577
 J76  H40  H  HCH2  0   0.272   3.4054   1.0561   0.9098
 J76  H41  H  HNH1  0   0.414   5.7910   1.7293   0.7638
 J76  H42  H  HCR6  0   0.275   7.2156  -1.3904  -0.7274
 J76  H43  H  HCR6  0   0.245   9.5248  -2.0226  -0.3244
 J76  H44  H  HCR6  0   0.265   7.7776   2.1055   1.6985
 J76  H45  H  HCR6  0   0.247  10.0983   1.4576   2.0853
 J76  H46  H  HCH2  0   0.234  11.7413  -0.4760   2.1404
 J76  H47  H  HCH2  0   0.234  11.5587  -1.7949   1.0002
 J76  H48  H  HCH2  0   0.218  12.0658  -0.2195  -0.8845
 J76  H49  H  HCH2  0   0.217  12.2664   1.0849   0.2679
 J76  H50  H  HCH2  0   0.209  14.1396  -0.1754   1.3616
 J76  H51  H  HCH2  0   0.209  13.9400  -1.4725   0.2022
 J76  H52  H  HCH2  0   0.211  14.4765   0.1098  -1.6597
 J76  H53  H  HCH2  0   0.211  14.6730   1.4066  -0.5024
 J76  H54  H  HCH3  0   0.216  16.5729   0.1476   0.5802
 J76  H55  H  HCH3  0   0.216  16.3747  -1.1446  -0.5991
 J76  H56  H  HCH3  0   0.226  16.8928   0.4533  -1.1246

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
 J76  C12  C11  single    1.522  0.020  1.522
 J76  C11  C10  single    1.524  0.020  1.524
 J76  C10  C9   single    1.523  0.020  1.523
 J76  C9   C8   single    1.530  0.020  1.530
 J76  C8   C15  single    1.502  0.020  1.502
 J76  C15  C16  aromatic  1.390  0.020  1.390
 J76  C15  C14  aromatic  1.394  0.020  1.394
 J76  C16  C17  aromatic  1.389  0.020  1.389
 J76  C14  C13  aromatic  1.383  0.020  1.383
 J76  C17  C18  aromatic  1.395  0.020  1.395
 J76  C13  C18  aromatic  1.398  0.020  1.398
 J76  C18  N1   single    1.399  0.020  1.399
 J76  N1   C7   single    1.359  0.020  1.359
 J76  O    C7   double    1.218  0.020  1.218
 J76  C7   C6   single    1.515  0.020  1.515
 J76  C25  C24  single    1.522  0.020  1.522
 J76  C24  C23  single    1.524  0.020  1.524
 J76  C5   C6   single    1.520  0.020  1.520
 J76  C5   C4   single    1.524  0.020  1.524
 J76  C23  C22  single    1.523  0.020  1.523
 J76  C22  C21  single    1.523  0.020  1.523
 J76  C4   C3   single    1.527  0.020  1.527
 J76  O32  C3   single    1.409  0.020  1.409
 J76  C3   C2   single    1.543  0.020  1.543
 J76  C21  C20  single    1.523  0.020  1.523
 J76  C20  C19  single    1.522  0.020  1.522
 J76  O1   C2   single    1.408  0.020  1.408
 J76  C2   C1   single    1.544  0.020  1.544
 J76  O2   C30  double    1.223  0.020  1.223
 J76  C1   N    single    1.446  0.020  1.446
 J76  C1   C    single    1.523  0.020  1.523
 J76  C30  N    single    1.344  0.020  1.344
 J76  C30  C19  single    1.514  0.020  1.514
 J76  C    OC1  single    1.412  0.020  1.412
 J76  OC1  CG1  single    1.388  0.020  1.388
 J76  OG3  CG2  single    1.406  0.020  1.406
 J76  CG1  CG2  single    1.531  0.020  1.531
 J76  CG1  OG   single    1.402  0.020  1.402
 J76  CG2  CG3  single    1.523  0.020  1.523
 J76  OG   CG   single    1.418  0.020  1.418
 J76  CG3  OG4  single    1.408  0.020  1.408
 J76  CG3  CG4  single    1.528  0.020  1.528
 J76  CG   CG4  single    1.523  0.020  1.523
 J76  CG   CG5  single    1.513  0.020  1.513
 J76  OG6  CG5  single    1.408  0.020  1.408
 J76  CG4  OG5  single    1.407  0.020  1.407
 J76  C25  H1   single    0.970  0.020  1.090
 J76  C25  H2   single    0.970  0.020  1.090
 J76  C25  H3   single    0.970  0.020  1.090
 J76  C24  H4   single    0.970  0.020  1.090
 J76  C24  H5   single    0.970  0.020  1.090
 J76  C23  H6   single    0.970  0.020  1.090
 J76  C23  H7   single    0.970  0.020  1.090
 J76  C22  H8   single    0.970  0.020  1.090
 J76  C22  H9   single    0.970  0.020  1.090
 J76  C21  H10  single    0.970  0.020  1.090
 J76  C21  H11  single    0.970  0.020  1.090
 J76  C20  H12  single    0.970  0.020  1.090
 J76  C20  H13  single    0.970  0.020  1.090
 J76  C19  H14  single    0.970  0.020  1.090
 J76  C19  H15  single    0.970  0.020  1.090
 J76  N    H16  single    0.860  0.020  1.020
 J76  C1   H17  single    0.970  0.020  1.090
 J76  C    H18  single    0.970  0.020  1.090
 J76  C    H19  single    0.970  0.020  1.090
 J76  CG1  H20  single    0.970  0.020  1.090
 J76  CG   H21  single    0.970  0.020  1.090
 J76  CG5  H22  single    0.970  0.020  1.090
 J76  CG5  H23  single    0.970  0.020  1.090
 J76  OG6  H24  single    0.850  0.020  0.980
 J76  CG4  H25  single    0.970  0.020  1.090
 J76  OG5  H26  single    0.850  0.020  0.980
 J76  CG3  H27  single    0.970  0.020  1.090
 J76  OG4  H28  single    0.850  0.020  0.980
 J76  CG2  H29  single    0.970  0.020  1.090
 J76  OG3  H30  single    0.850  0.020  0.980
 J76  C2   H31  single    0.970  0.020  1.090
 J76  O1   H32  single    0.850  0.020  0.980
 J76  C3   H33  single    0.970  0.020  1.090
 J76  O32  H34  single    0.850  0.020  0.980
 J76  C4   H35  single    0.970  0.020  1.090
 J76  C4   H36  single    0.970  0.020  1.090
 J76  C5   H37  single    0.970  0.020  1.090
 J76  C5   H38  single    0.970  0.020  1.090
 J76  C6   H39  single    0.970  0.020  1.090
 J76  C6   H40  single    0.970  0.020  1.090
 J76  N1   H41  single    0.860  0.020  1.020
 J76  C17  H42  single    0.930  0.020  1.080
 J76  C16  H43  single    0.930  0.020  1.080
 J76  C13  H44  single    0.930  0.020  1.080
 J76  C14  H45  single    0.930  0.020  1.080
 J76  C8   H46  single    0.970  0.020  1.090
 J76  C8   H47  single    0.970  0.020  1.090
 J76  C9   H48  single    0.970  0.020  1.090
 J76  C9   H49  single    0.970  0.020  1.090
 J76  C10  H50  single    0.970  0.020  1.090
 J76  C10  H51  single    0.970  0.020  1.090
 J76  C11  H52  single    0.970  0.020  1.090
 J76  C11  H53  single    0.970  0.020  1.090
 J76  C12  H54  single    0.970  0.020  1.090
 J76  C12  H55  single    0.970  0.020  1.090
 J76  C12  H56  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
 J76  H3   C25  H2   107.64  3.000
 J76  H3   C25  H1   107.49  3.000
 J76  H2   C25  H1   107.64  3.000
 J76  H3   C25  C24  111.12  3.000
 J76  H2   C25  C24  111.61  3.000
 J76  H1   C25  C24  111.15  3.000
 J76  H5   C24  H4   106.08  3.000
 J76  H5   C24  C23  109.29  3.000
 J76  H4   C24  C23  109.22  3.000
 J76  H5   C24  C25  109.60  3.000
 J76  H4   C24  C25  109.51  3.000
 J76  C23  C24  C25  112.91  3.000
 J76  H7   C23  H6   106.01  3.000
 J76  H7   C23  C22  109.39  3.000
 J76  H6   C23  C22  109.34  3.000
 J76  H7   C23  C24  109.25  3.000
 J76  H6   C23  C24  109.36  3.000
 J76  C22  C23  C24  113.24  3.000
 J76  H9   C22  H8   106.03  3.000
 J76  H9   C22  C21  109.37  3.000
 J76  H8   C22  C21  109.14  3.000
 J76  H9   C22  C23  109.37  3.000
 J76  H8   C22  C23  109.27  3.000
 J76  C21  C22  C23  113.40  3.000
 J76  H11  C21  H10  106.10  3.000
 J76  H11  C21  C20  109.63  3.000
 J76  H10  C21  C20  109.52  3.000
 J76  H11  C21  C22  109.34  3.000
 J76  H10  C21  C22  109.45  3.000
 J76  C20  C21  C22  112.60  3.000
 J76  H13  C20  H12  106.70  3.000
 J76  H13  C20  C19  109.22  3.000
 J76  H12  C20  C19  109.30  3.000
 J76  H13  C20  C21  109.45  3.000
 J76  H12  C20  C21  109.44  3.000
 J76  C19  C20  C21  112.56  3.000
 J76  H15  C19  H14  105.86  3.000
 J76  H15  C19  C30  107.50  3.000
 J76  H14  C19  C30  110.40  3.000
 J76  H15  C19  C20  109.79  3.000
 J76  H14  C19  C20  110.17  3.000
 J76  C30  C19  C20  112.85  3.000
 J76  N    C30  O2   123.07  3.000
 J76  N    C30  C19  114.84  3.000
 J76  O2   C30  C19  122.09  3.000
 J76  H16  N    C1   117.12  3.000
 J76  H16  N    C30  118.16  3.000
 J76  C1   N    C30  124.63  3.000
 J76  H17  C1   C2   109.26  3.000
 J76  H17  C1   C    107.09  3.000
 J76  C2   C1   C    113.45  3.000
 J76  H17  C1   N    107.80  3.000
 J76  C    C1   N    108.97  3.000
 J76  C2   C1   N    110.07  3.000
 J76  H19  C    H18  107.53  3.000
 J76  H19  C    OC1  111.21  3.000
 J76  H18  C    OC1  110.78  3.000
 J76  H19  C    C1   107.62  3.000
 J76  H18  C    C1   111.49  3.000
 J76  OC1  C    C1   108.19  3.000
 J76  CG1  OC1  C    115.27  3.000
 J76  H20  CG1  CG2  110.13  3.000
 J76  H20  CG1  OG   105.05  3.000
 J76  CG2  CG1  OG   109.88  3.000
 J76  H20  CG1  OC1  110.85  3.000
 J76  OG   CG1  OC1  112.67  3.000
 J76  CG2  CG1  OC1  108.24  3.000
 J76  CG   OG   CG1  114.71  3.000
 J76  H21  CG   CG4  107.11  3.000
 J76  H21  CG   CG5  107.23  3.000
 J76  CG4  CG   CG5  112.62  3.000
 J76  H21  CG   OG   110.33  3.000
 J76  CG5  CG   OG   108.00  3.000
 J76  CG4  CG   OG   111.47  3.000
 J76  H23  CG5  H22  107.13  3.000
 J76  H23  CG5  OG6  111.59  3.000
 J76  H22  CG5  OG6  111.65  3.000
 J76  H23  CG5  CG   110.10  3.000
 J76  H22  CG5  CG   107.79  3.000
 J76  OG6  CG5  CG   108.49  3.000
 J76  H24  OG6  CG5  107.91  3.000
 J76  H25  CG4  CG3  108.33  3.000
 J76  H25  CG4  OG5  110.92  3.000
 J76  CG3  CG4  OG5  111.60  3.000
 J76  H25  CG4  CG   107.67  3.000
 J76  OG5  CG4  CG   109.08  3.000
 J76  CG3  CG4  CG   109.15  3.000
 J76  H26  OG5  CG4  107.91  3.000
 J76  H27  CG3  CG2  108.85  3.000
 J76  H27  CG3  OG4  110.64  3.000
 J76  CG2  CG3  OG4  111.92  3.000
 J76  H27  CG3  CG4  107.90  3.000
 J76  OG4  CG3  CG4  107.63  3.000
 J76  CG2  CG3  CG4  109.82  3.000
 J76  H28  OG4  CG3  108.37  3.000
 J76  H29  CG2  OG3  110.83  3.000
 J76  H29  CG2  CG3  108.53  3.000
 J76  OG3  CG2  CG3  108.11  3.000
 J76  H29  CG2  CG1  106.90  3.000
 J76  CG3  CG2  CG1  109.79  3.000
 J76  OG3  CG2  CG1  112.61  3.000
 J76  H30  OG3  CG2  108.76  3.000
 J76  H31  C2   C3   108.98  3.000
 J76  H31  C2   O1   105.45  3.000
 J76  C3   C2   O1   109.41  3.000
 J76  H31  C2   C1   108.17  3.000
 J76  O1   C2   C1   111.55  3.000
 J76  C3   C2   C1   112.97  3.000
 J76  H32  O1   C2   108.68  3.000
 J76  H33  C3   C4   108.65  3.000
 J76  H33  C3   O32  104.71  3.000
 J76  C4   C3   O32  111.67  3.000
 J76  H33  C3   C2   106.92  3.000
 J76  O32  C3   C2   113.23  3.000
 J76  C4   C3   C2   111.24  3.000
 J76  H34  O32  C3   108.78  3.000
 J76  H36  C4   H35  106.16  3.000
 J76  H36  C4   C5   109.38  3.000
 J76  H35  C4   C5   109.66  3.000
 J76  H36  C4   C3   109.01  3.000
 J76  H35  C4   C3   109.15  3.000
 J76  C5   C4   C3   113.24  3.000
 J76  H38  C5   H37  106.63  3.000
 J76  H38  C5   C6   109.88  3.000
 J76  H37  C5   C6   109.68  3.000
 J76  H38  C5   C4   109.54  3.000
 J76  H37  C5   C4   109.75  3.000
 J76  C6   C5   C4   111.25  3.000
 J76  H40  C6   H39  105.48  3.000
 J76  H40  C6   C7   107.73  3.000
 J76  H39  C6   C7   109.02  3.000
 J76  H40  C6   C5   109.91  3.000
 J76  H39  C6   C5   110.51  3.000
 J76  C7   C6   C5   113.82  3.000
 J76  N1   C7   O    123.73  3.000
 J76  O    C7   C6   123.04  3.000
 J76  N1   C7   C6   113.22  3.000
 J76  H41  N1   C18  114.64  3.000
 J76  H41  N1   C7   115.59  3.000
 J76  C18  N1   C7   129.66  3.000
 J76  C13  C18  C17  118.45  3.000
 J76  C13  C18  N1   116.87  3.000
 J76  C17  C18  N1   124.68  3.000
 J76  H42  C17  C16  119.25  3.000
 J76  H42  C17  C18  121.02  3.000
 J76  C16  C17  C18  119.73  3.000
 J76  H43  C16  C15  119.43  3.000
 J76  H43  C16  C17  118.20  3.000
 J76  C15  C16  C17  122.37  3.000
 J76  H44  C13  C14  119.43  3.000
 J76  H44  C13  C18  119.70  3.000
 J76  C14  C13  C18  120.86  3.000
 J76  H45  C14  C15  119.71  3.000
 J76  H45  C14  C13  118.94  3.000
 J76  C15  C14  C13  121.35  3.000
 J76  C8   C15  C14  121.16  3.000
 J76  C14  C15  C16  117.24  3.000
 J76  C8   C15  C16  121.57  3.000
 J76  H47  C8   H46  106.51  3.000
 J76  H47  C8   C9   109.20  3.000
 J76  H46  C8   C9   109.00  3.000
 J76  H47  C8   C15  109.72  3.000
 J76  H46  C8   C15  109.78  3.000
 J76  C9   C8   C15  112.45  3.000
 J76  H49  C9   H48  106.27  3.000
 J76  H49  C9   C10  109.64  3.000
 J76  H48  C9   C10  109.62  3.000
 J76  H49  C9   C8   109.16  3.000
 J76  H48  C9   C8   109.17  3.000
 J76  C10  C9   C8   112.77  3.000
 J76  H51  C10  H50  106.08  3.000
 J76  H51  C10  C11  109.29  3.000
 J76  H50  C10  C11  109.27  3.000
 J76  H51  C10  C9   109.34  3.000
 J76  H50  C10  C9   109.41  3.000
 J76  C11  C10  C9   113.20  3.000
 J76  H53  C11  H52  106.10  3.000
 J76  H53  C11  C12  109.67  3.000
 J76  H52  C11  C12  109.49  3.000
 J76  H53  C11  C10  109.28  3.000
 J76  H52  C11  C10  109.29  3.000
 J76  C12  C11  C10  112.80  3.000
 J76  H56  C12  H55  107.52  3.000
 J76  H56  C12  H54  107.61  3.000
 J76  H55  C12  H54  107.49  3.000
 J76  H56  C12  C11  111.63  3.000
 J76  H55  C12  C11  111.13  3.000
 J76  H54  C12  C11  111.27  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
 J76  CONST_01  C15  C16  C17  C18     0.00   0.0  0
 J76  CONST_02  C15  C14  C13  C18     0.00   0.0  0
 J76  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 J76  CONST_04  C14  C13  C18  C17     0.00   0.0  0
 J76  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 J76  CONST_06  C13  C18  C17  C16     0.00   0.0  0
 J76  CONST_07  C16  C17  C18  N1    180.00   0.0  0
 J76  CONST_08  C14  C13  C18  N1    180.00   0.0  0
 J76  CONST_09  C8   C15  C16  C17   180.00   0.0  0
 J76  CONST_10  C8   C15  C14  C13   180.00   0.0  0
 J76  CONST_11  H43  C16  C17  C18   180.00   0.0  0
 J76  CONST_12  H45  C14  C13  C18   180.00   0.0  0
 J76  CONST_13  H44  C13  C18  C17   180.00   0.0  0
 J76  CONST_14  H42  C17  C18  C13   180.00   0.0  0
 J76  CONST_15  C17  C18  N1   C7      0.00   0.0  0
 J76  CONST_16  C13  C18  N1   C7    180.00   0.0  0
 J76  CONST_17  H41  N1   C18  C17   180.00   0.0  0
 J76  CONST_18  C18  N1   C7   C6    180.00   0.0  0
 J76  CONST_19  C18  N1   C7   O       0.00   0.0  0
 J76  CONST_20  C1   N    C30  C19   180.00   0.0  0
 J76  CONST_21  C1   N    C30  O2      0.00   0.0  0
 J76  CONST_22  H16  N    C30  C19     0.00   0.0  0
 J76  Var_01    C9   C8   C15  C16    95.33  30.0  2
 J76  Var_02    C10  C9   C8   C15  -179.14  30.0  2
 J76  Var_03    H18  C    OC1  CG1    75.20  30.0  3
 J76  Var_04    C22  C23  C24  C25  -179.50  30.0  3
 J76  Var_05    C21  C22  C23  C24  -178.42  30.0  3
 J76  Var_06    C20  C21  C22  C23  -179.02  30.0  3
 J76  Var_07    C19  C20  C21  C22  -177.45  30.0  3
 J76  Var_08    C30  C19  C20  C21  -179.93  30.0  3
 J76  Var_09    O2   C30  C19  C20   -34.15  30.0  2
 J76  Var_10    C6   C5   C4   C3    179.92  30.0  1
 J76  Var_11    C7   C6   C5   C4    176.02  30.0  3
 J76  Var_12    N1   C7   C6   C5    175.55  30.0  2
 J76  Var_13    C11  C10  C9   C8   -179.68  30.0  1
 J76  Var_14    C12  C11  C10  C9   -179.95  30.0  1
 J76  Var_15    H1   C25  C24  C23    61.14  30.0  3
 J76  Var_16    H54  C12  C11  C10   -59.28  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
 J76  chir_01  C1   C2   N    C    negativ
 J76  chir_02  CG1  OC1  OG   CG2  negativ
 J76  chir_03  CG   OG   CG5  CG4  positiv
 J76  chir_04  CG4  OG5  CG   CG3  negativ
 J76  chir_05  CG3  OG4  CG4  CG2  negativ
 J76  chir_06  CG2  OG3  CG3  CG1  positiv
 J76  chir_07  C2   O1   C3   C1   positiv
 J76  chir_08  C3   O32  C2   C4   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
 J76  plan-1  N1   0.020
 J76  plan-1  C18  0.020
 J76  plan-1  C17  0.020
 J76  plan-1  C16  0.020
 J76  plan-1  C13  0.020
 J76  plan-1  C14  0.020
 J76  plan-1  C15  0.020
 J76  plan-1  C8   0.020
 J76  plan-1  H42  0.020
 J76  plan-1  H43  0.020
 J76  plan-1  H44  0.020
 J76  plan-1  H45  0.020
 J76  plan-2  C6   0.020
 J76  plan-2  C7   0.020
 J76  plan-2  O    0.020
 J76  plan-2  N1   0.020
 J76  plan-2  C18  0.020
 J76  plan-2  H41  0.020
 J76  plan-3  C19  0.020
 J76  plan-3  C30  0.020
 J76  plan-3  O2   0.020
 J76  plan-3  N    0.020
 J76  plan-3  C1   0.020
 J76  plan-3  H16  0.020

