# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:42:35 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-phenylbutylidene]-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)N=CCCCc2ccccc2
#
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
 FJJ  FJJ  '(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-phenylbutylidene]-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  96  44  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJJ
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
 FJJ  C1   C  CH1   0  -0.176  -2.1484  -0.7337   1.7148
 FJJ  C2   C  CH1   0   0.037  -0.9489  -1.4895   1.1065
 FJJ  C3   C  CH1   0  -0.002   0.2183  -0.5565   0.7147
 FJJ  C4   C  CH2   0  -0.456   1.5526  -1.2911   0.6197
 FJJ  C5   C  CH2   0  -0.414   2.6991  -0.3750   0.2034
 FJJ  C6   C  CH2   0  -0.572   4.0204  -1.1249   0.1848
 FJJ  C11  C  CR16  0  -0.240  13.7914   0.6974  -1.9403
 FJJ  C25  C  CH3   0  -0.662  -8.4239   7.8629  -1.6491
 FJJ  C24  C  CH2   0  -0.418  -8.0641   6.7802  -0.6413
 FJJ  C23  C  CH2   0  -0.406  -6.7076   6.1432  -0.9176
 FJJ  C22  C  CH2   0  -0.411  -6.3355   5.0578   0.0838
 FJJ  C21  C  CH2   0  -0.414  -4.9811   4.4188  -0.1962
 FJJ  C20  C  CH2   0  -0.432  -4.6206   3.3391   0.8145
 FJJ  C19  C  CH2   0  -0.575  -3.2782   2.6821   0.5103
 FJJ  O2   O  O     0  -0.510  -3.0732   1.7330   2.7015
 FJJ  N    N  NH1   0  -0.628  -2.5076   0.4354   0.9437
 FJJ  C    C  CH2   0  -0.139  -3.3627  -1.6376   1.8894
 FJJ  OC1  O  O2    0  -0.493  -3.7212  -2.1099   0.6097
 FJJ  CG1  C  CH1   0   0.259  -4.9384  -2.7675   0.5190
 FJJ  OG   O  O2    0  -0.502  -6.0305  -1.9060   0.6870
 FJJ  CG   C  CH1   0  -0.009  -6.1139  -0.8669  -0.2759
 FJJ  CG5  C  CH2   0  -0.161  -7.2939   0.0098   0.0839
 FJJ  OG6  O  OH1   0  -0.659  -7.0415   0.6162   1.3297
 FJJ  CG4  C  CH1   0  -0.005  -6.2213  -1.4250  -1.6899
 FJJ  OG5  O  OH1   0  -0.674  -7.4597  -2.0775  -1.8346
 FJJ  CG3  C  CH1   0   0.004  -5.0530  -2.3751  -1.9453
 FJJ  OG4  O  OH1   0  -0.678  -5.2331  -2.9394  -3.2231
 FJJ  CG2  C  CH1   0  -0.017  -5.0059  -3.4389  -0.8559
 FJJ  OG3  O  OH1   0  -0.669  -3.8970  -4.2678  -1.1032
 FJJ  O1   O  OH1   0  -0.657  -0.5693  -2.5154   1.9934
 FJJ  O32  O  OH1   0  -0.663  -0.0878   0.1077  -0.4985
 FJJ  C7   C  C     0   0.481   5.1990  -0.3033  -0.2620
 FJJ  O    O  O     0  -0.420   5.1296   0.8517  -0.6176
 FJJ  N1   N  N     0  -0.381   6.3867  -1.0216  -0.3205
 FJJ  C17  C  C1    0   0.024   7.3593  -0.7498   0.4407
 FJJ  C16  C  CH2   0  -0.520   8.6632  -1.4609   0.3613
 FJJ  C15  C  CH2   0  -0.431   9.8035  -0.4960   0.0281
 FJJ  C14  C  CH2   0  -0.506  11.1602  -1.2013   0.0384
 FJJ  C13  C  CR6   0   0.137  12.2837  -0.2655  -0.3096
 FJJ  C8   C  CR16  0  -0.309  12.8277   0.5815   0.6548
 FJJ  C9   C  CR16  0  -0.239  13.8394   1.4746   0.3297
 FJJ  C10  C  CR16  0  -0.274  14.3257   1.5353  -0.9705
 FJJ  C12  C  CR16  0  -0.316  12.7783  -0.1938  -1.6096
 FJJ  H1   H  HCH1  0   0.259  -1.8476  -0.3866   2.7084
 FJJ  H2   H  HCH1  0   0.238  -1.2677  -2.0040   0.1938
 FJJ  H3   H  HCH1  0   0.229   0.3155   0.2369   1.4666
 FJJ  H4   H  HCH2  0   0.231   1.7911  -1.7400   1.5862
 FJJ  H5   H  HCH2  0   0.223   1.4658  -2.1229  -0.0908
 FJJ  H6   H  HCH2  0   0.229   2.5054   0.0482  -0.7834
 FJJ  H7   H  HCH2  0   0.226   2.7607   0.4677   0.8980
 FJJ  H8   H  HCH2  0   0.269   4.2554  -1.5316   1.1749
 FJJ  H9   H  HCH2  0   0.274   3.9625  -1.9989  -0.4725
 FJJ  H10  H  HCR6  0   0.253  14.1651   0.7347  -2.9557
 FJJ  H11  H  HCH3  0   0.226  -9.3947   8.3098  -1.4313
 FJJ  H12  H  HCH3  0   0.215  -7.6833   8.6650  -1.6486
 FJJ  H13  H  HCH3  0   0.215  -8.4666   7.4578  -2.6620
 FJJ  H14  H  HCH2  0   0.210  -8.0658   7.2016   0.3688
 FJJ  H15  H  HCH2  0   0.210  -8.8358   6.0043  -0.6464
 FJJ  H16  H  HCH2  0   0.206  -6.7059   5.7211  -1.9290
 FJJ  H17  H  HCH2  0   0.206  -5.9361   6.9214  -0.9145
 FJJ  H18  H  HCH2  0   0.207  -6.3351   5.4798   1.0951
 FJJ  H19  H  HCH2  0   0.206  -7.1084   4.2808   0.0815
 FJJ  H20  H  HCH2  0   0.209  -4.9855   3.9910  -1.2050
 FJJ  H21  H  HCH2  0   0.210  -4.2054   5.1926  -0.1988
 FJJ  H22  H  HCH2  0   0.219  -4.5949   3.7727   1.8175
 FJJ  H23  H  HCH2  0   0.236  -5.4013   2.5734   0.8301
 FJJ  H24  H  HCH2  0   0.239  -3.2744   2.3047  -0.5157
 FJJ  H25  H  HCH2  0   0.262  -2.4799   3.4295   0.5653
 FJJ  H26  H  HNH1  0   0.390  -2.4069   0.3916  -0.0560
 FJJ  H27  H  HCH2  0   0.221  -3.1318  -2.4710   2.5631
 FJJ  H28  H  HCH2  0   0.228  -4.1716  -1.0556   2.3431
 FJJ  H29  H  HCH1  0   0.229  -5.0405  -3.5186   1.3155
 FJJ  H30  H  HCH1  0   0.227  -5.2083  -0.2458  -0.2422
 FJJ  H31  H  HCH2  0   0.201  -7.4115   0.7552  -0.7135
 FJJ  H32  H  HCH2  0   0.210  -8.2129  -0.5870   0.1079
 FJJ  H33  H  HOH1  0   0.455  -7.7677   1.2167   1.5192
 FJJ  H34  H  HCH1  0   0.232  -6.1400  -0.5778  -2.3883
 FJJ  H35  H  HOH1  0   0.451  -7.4557  -2.5363  -2.6819
 FJJ  H36  H  HCH1  0   0.219  -4.1243  -1.7877  -1.9088
 FJJ  H37  H  HOH1  0   0.454  -4.6024  -3.6600  -3.3277
 FJJ  H38  H  HCH1  0   0.229  -5.9398  -4.0144  -0.8882
 FJJ  H39  H  HOH1  0   0.459  -4.0434  -5.1169  -0.6763
 FJJ  H40  H  HOH1  0   0.447  -0.2727  -2.1211   2.8212
 FJJ  H41  H  HOH1  0   0.445  -0.0118  -0.5329  -1.2149
 FJJ  H42  H  H     0   0.251   7.2885   0.0329   1.2030
 FJJ  H43  H  HCH2  0   0.259   8.8605  -1.9215   1.3349
 FJJ  H44  H  HCH2  0   0.252   8.6035  -2.2594  -0.3802
 FJJ  H45  H  HCH2  0   0.244   9.6295  -0.0501  -0.9548
 FJJ  H46  H  HCH2  0   0.239   9.8164   0.3283   0.7476
 FJJ  H47  H  HCH2  0   0.244  11.3291  -1.6349   1.0281
 FJJ  H48  H  HCH2  0   0.244  11.1395  -2.0334  -0.6702
 FJJ  H49  H  HCR6  0   0.245  12.4585   0.5393   1.6734
 FJJ  H50  H  HCR6  0   0.253  14.2513   2.1229   1.0927
 FJJ  H51  H  HCR6  0   0.253  15.1175   2.2285  -1.2239
 FJJ  H52  H  HCR6  0   0.245  12.3676  -0.8465  -2.3715
 FJJ  C18  C  C     0   0.566  -2.9487   1.5797   1.4925

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
 FJJ  C11  C10  aromatic  1.388  0.020  1.388
 FJJ  C11  C12  aromatic  1.389  0.020  1.389
 FJJ  C10  C9   aromatic  1.390  0.020  1.390
 FJJ  C12  C13  aromatic  1.393  0.020  1.393
 FJJ  C9   C8   aromatic  1.388  0.020  1.388
 FJJ  C13  C8   aromatic  1.394  0.020  1.394
 FJJ  C13  C14  single    1.503  0.020  1.503
 FJJ  C14  C15  single    1.529  0.020  1.529
 FJJ  C16  C15  single    1.530  0.020  1.530
 FJJ  C16  C17  single    1.487  0.020  1.487
 FJJ  C17  N1   double    1.265  0.020  1.265
 FJJ  N1   C7   single    1.389  0.020  1.389
 FJJ  C7   O    double    1.211  0.020  1.211
 FJJ  C7   C6   single    1.505  0.020  1.505
 FJJ  C6   C5   single    1.519  0.020  1.519
 FJJ  O32  C3   single    1.417  0.020  1.417
 FJJ  C5   C4   single    1.526  0.020  1.526
 FJJ  C3   C4   single    1.526  0.020  1.526
 FJJ  C3   C2   single    1.545  0.020  1.545
 FJJ  C2   O1   single    1.408  0.020  1.408
 FJJ  C2   C1   single    1.543  0.020  1.543
 FJJ  OG3  CG2  single    1.406  0.020  1.406
 FJJ  C23  C24  single    1.524  0.020  1.524
 FJJ  C23  C22  single    1.523  0.020  1.523
 FJJ  C25  C24  single    1.522  0.020  1.522
 FJJ  OG4  CG3  single    1.408  0.020  1.408
 FJJ  C21  C22  single    1.523  0.020  1.523
 FJJ  C21  C20  single    1.522  0.020  1.522
 FJJ  N    C1   single    1.446  0.020  1.446
 FJJ  N    C18  single    1.344  0.020  1.344
 FJJ  CG3  CG2  single    1.523  0.020  1.523
 FJJ  CG3  CG4  single    1.527  0.020  1.527
 FJJ  C1   C    single    1.524  0.020  1.524
 FJJ  CG2  CG1  single    1.532  0.020  1.532
 FJJ  OC1  CG1  single    1.386  0.020  1.386
 FJJ  OC1  C    single    1.410  0.020  1.410
 FJJ  C19  C18  single    1.513  0.020  1.513
 FJJ  C19  C20  single    1.525  0.020  1.525
 FJJ  C18  O2   double    1.225  0.020  1.225
 FJJ  CG1  OG   single    1.401  0.020  1.401
 FJJ  CG4  OG5  single    1.407  0.020  1.407
 FJJ  CG4  CG   single    1.524  0.020  1.524
 FJJ  CG   OG   single    1.419  0.020  1.419
 FJJ  CG   CG5  single    1.513  0.020  1.513
 FJJ  CG5  OG6  single    1.408  0.020  1.408
 FJJ  C1   H1   single    0.970  0.020  1.090
 FJJ  C2   H2   single    0.970  0.020  1.090
 FJJ  C3   H3   single    0.970  0.020  1.090
 FJJ  C4   H4   single    0.970  0.020  1.090
 FJJ  C4   H5   single    0.970  0.020  1.090
 FJJ  C5   H6   single    0.970  0.020  1.090
 FJJ  C5   H7   single    0.970  0.020  1.090
 FJJ  C6   H8   single    0.970  0.020  1.090
 FJJ  C6   H9   single    0.970  0.020  1.090
 FJJ  C11  H10  single    0.930  0.020  1.080
 FJJ  C25  H11  single    0.970  0.020  1.090
 FJJ  C25  H12  single    0.970  0.020  1.090
 FJJ  C25  H13  single    0.970  0.020  1.090
 FJJ  C24  H14  single    0.970  0.020  1.090
 FJJ  C24  H15  single    0.970  0.020  1.090
 FJJ  C23  H16  single    0.970  0.020  1.090
 FJJ  C23  H17  single    0.970  0.020  1.090
 FJJ  C22  H18  single    0.970  0.020  1.090
 FJJ  C22  H19  single    0.970  0.020  1.090
 FJJ  C21  H20  single    0.970  0.020  1.090
 FJJ  C21  H21  single    0.970  0.020  1.090
 FJJ  C20  H22  single    0.970  0.020  1.090
 FJJ  C20  H23  single    0.970  0.020  1.090
 FJJ  C19  H24  single    0.970  0.020  1.090
 FJJ  C19  H25  single    0.970  0.020  1.090
 FJJ  N    H26  single    0.860  0.020  1.020
 FJJ  C    H27  single    0.970  0.020  1.090
 FJJ  C    H28  single    0.970  0.020  1.090
 FJJ  CG1  H29  single    0.970  0.020  1.090
 FJJ  CG   H30  single    0.970  0.020  1.090
 FJJ  CG5  H31  single    0.970  0.020  1.090
 FJJ  CG5  H32  single    0.970  0.020  1.090
 FJJ  OG6  H33  single    0.850  0.020  0.980
 FJJ  CG4  H34  single    0.970  0.020  1.090
 FJJ  OG5  H35  single    0.850  0.020  0.980
 FJJ  CG3  H36  single    0.970  0.020  1.090
 FJJ  OG4  H37  single    0.850  0.020  0.980
 FJJ  CG2  H38  single    0.970  0.020  1.090
 FJJ  OG3  H39  single    0.850  0.020  0.980
 FJJ  O1   H40  single    0.850  0.020  0.980
 FJJ  O32  H41  single    0.850  0.020  0.980
 FJJ  C17  H42  single    0.930  0.020  1.080
 FJJ  C16  H43  single    0.970  0.020  1.090
 FJJ  C16  H44  single    0.970  0.020  1.090
 FJJ  C15  H45  single    0.970  0.020  1.090
 FJJ  C15  H46  single    0.970  0.020  1.090
 FJJ  C14  H47  single    0.970  0.020  1.090
 FJJ  C14  H48  single    0.970  0.020  1.090
 FJJ  C8   H49  single    0.930  0.020  1.080
 FJJ  C9   H50  single    0.930  0.020  1.080
 FJJ  C10  H51  single    0.930  0.020  1.080
 FJJ  C12  H52  single    0.930  0.020  1.080

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
 FJJ  H1   C1   C    107.64  3.000
 FJJ  H1   C1   N    107.22  3.000
 FJJ  C    C1   N    110.05  3.000
 FJJ  H1   C1   C2   107.43  3.000
 FJJ  C    C1   C2   111.97  3.000
 FJJ  N    C1   C2   112.27  3.000
 FJJ  H2   C2   O1   105.13  3.000
 FJJ  H2   C2   C3   107.00  3.000
 FJJ  O1   C2   C3   113.33  3.000
 FJJ  H2   C2   C1   109.42  3.000
 FJJ  O1   C2   C1   108.55  3.000
 FJJ  C3   C2   C1   113.05  3.000
 FJJ  H3   C3   O32  105.49  3.000
 FJJ  H3   C3   C4   108.25  3.000
 FJJ  O32  C3   C4   111.18  3.000
 FJJ  H3   C3   C2   109.26  3.000
 FJJ  C4   C3   C2   112.68  3.000
 FJJ  O32  C3   C2   109.70  3.000
 FJJ  H5   C4   H4   106.18  3.000
 FJJ  H5   C4   C5   109.75  3.000
 FJJ  H4   C4   C5   108.92  3.000
 FJJ  H5   C4   C3   109.64  3.000
 FJJ  H4   C4   C3   109.50  3.000
 FJJ  C5   C4   C3   112.65  3.000
 FJJ  H7   C5   H6   106.59  3.000
 FJJ  H7   C5   C6   109.82  3.000
 FJJ  H6   C5   C6   109.56  3.000
 FJJ  H7   C5   C4   109.37  3.000
 FJJ  H6   C5   C4   110.26  3.000
 FJJ  C6   C5   C4   111.13  3.000
 FJJ  H9   C6   H8   104.92  3.000
 FJJ  H9   C6   C7   107.40  3.000
 FJJ  H8   C6   C7   107.63  3.000
 FJJ  H9   C6   C5   110.81  3.000
 FJJ  H8   C6   C5   111.02  3.000
 FJJ  C7   C6   C5   114.54  3.000
 FJJ  H10  C11  C12  119.80  3.000
 FJJ  H10  C11  C10  120.10  3.000
 FJJ  C12  C11  C10  120.10  3.000
 FJJ  H13  C25  H12  107.43  3.000
 FJJ  H13  C25  H11  107.61  3.000
 FJJ  H12  C25  H11  107.62  3.000
 FJJ  H13  C25  C24  111.07  3.000
 FJJ  H12  C25  C24  111.22  3.000
 FJJ  H11  C25  C24  111.69  3.000
 FJJ  H15  C24  H14  106.03  3.000
 FJJ  H15  C24  C23  109.30  3.000
 FJJ  H14  C24  C23  109.25  3.000
 FJJ  H15  C24  C25  109.54  3.000
 FJJ  H14  C24  C25  109.68  3.000
 FJJ  C23  C24  C25  112.81  3.000
 FJJ  H17  C23  H16  105.96  3.000
 FJJ  H17  C23  C22  109.40  3.000
 FJJ  H16  C23  C22  109.39  3.000
 FJJ  H17  C23  C24  109.23  3.000
 FJJ  H16  C23  C24  109.25  3.000
 FJJ  C22  C23  C24  113.34  3.000
 FJJ  H19  C22  H18  105.98  3.000
 FJJ  H19  C22  C21  109.22  3.000
 FJJ  H18  C22  C21  109.32  3.000
 FJJ  H19  C22  C23  109.36  3.000
 FJJ  H18  C22  C23  109.41  3.000
 FJJ  C21  C22  C23  113.28  3.000
 FJJ  H21  C21  H20  106.05  3.000
 FJJ  H21  C21  C20  109.56  3.000
 FJJ  H20  C21  C20  109.59  3.000
 FJJ  H21  C21  C22  109.49  3.000
 FJJ  H20  C21  C22  109.24  3.000
 FJJ  C20  C21  C22  112.70  3.000
 FJJ  H23  C20  H22  106.35  3.000
 FJJ  H23  C20  C19  109.24  3.000
 FJJ  H22  C20  C19  109.46  3.000
 FJJ  H23  C20  C21  109.69  3.000
 FJJ  H22  C20  C21  109.48  3.000
 FJJ  C19  C20  C21  112.43  3.000
 FJJ  H25  C19  H24  106.28  3.000
 FJJ  H25  C19  C18  107.82  3.000
 FJJ  H24  C19  C18  110.92  3.000
 FJJ  H25  C19  C20  109.73  3.000
 FJJ  H24  C19  C20  109.81  3.000
 FJJ  C18  C19  C20  112.09  3.000
 FJJ  H26  N    C18  118.42  3.000
 FJJ  H26  N    C1   118.04  3.000
 FJJ  C18  N    C1   123.53  3.000
 FJJ  H28  C    H27  107.76  3.000
 FJJ  H28  C    OC1  111.48  3.000
 FJJ  H27  C    OC1  110.90  3.000
 FJJ  H28  C    C1   108.71  3.000
 FJJ  H27  C    C1   110.70  3.000
 FJJ  OC1  C    C1   107.30  3.000
 FJJ  CG1  OC1  C    116.19  3.000
 FJJ  H29  CG1  CG2  110.29  3.000
 FJJ  H29  CG1  OG   105.12  3.000
 FJJ  CG2  CG1  OG   110.05  3.000
 FJJ  H29  CG1  OC1  110.99  3.000
 FJJ  OG   CG1  OC1  112.63  3.000
 FJJ  CG2  CG1  OC1  107.78  3.000
 FJJ  CG   OG   CG1  114.50  3.000
 FJJ  H30  CG   CG4  107.07  3.000
 FJJ  H30  CG   CG5  107.94  3.000
 FJJ  CG4  CG   CG5  112.20  3.000
 FJJ  H30  CG   OG   110.16  3.000
 FJJ  CG5  CG   OG   107.98  3.000
 FJJ  CG4  CG   OG   111.44  3.000
 FJJ  H32  CG5  H31  107.20  3.000
 FJJ  H32  CG5  OG6  111.43  3.000
 FJJ  H31  CG5  OG6  111.68  3.000
 FJJ  H32  CG5  CG   110.09  3.000
 FJJ  H31  CG5  CG   107.71  3.000
 FJJ  OG6  CG5  CG   108.66  3.000
 FJJ  H33  OG6  CG5  107.94  3.000
 FJJ  H34  CG4  CG3  108.43  3.000
 FJJ  H34  CG4  OG5  110.88  3.000
 FJJ  CG3  CG4  OG5  111.56  3.000
 FJJ  H34  CG4  CG   107.56  3.000
 FJJ  OG5  CG4  CG   109.10  3.000
 FJJ  CG3  CG4  CG   109.21  3.000
 FJJ  H35  OG5  CG4  107.91  3.000
 FJJ  H36  CG3  CG2  108.86  3.000
 FJJ  H36  CG3  OG4  110.62  3.000
 FJJ  CG2  CG3  OG4  111.90  3.000
 FJJ  H36  CG3  CG4  107.95  3.000
 FJJ  CG2  CG3  CG4  109.79  3.000
 FJJ  OG4  CG3  CG4  107.65  3.000
 FJJ  H37  OG4  CG3  108.34  3.000
 FJJ  H38  CG2  OG3  110.90  3.000
 FJJ  H38  CG2  CG3  108.59  3.000
 FJJ  OG3  CG2  CG3  108.07  3.000
 FJJ  H38  CG2  CG1  107.08  3.000
 FJJ  CG3  CG2  CG1  109.71  3.000
 FJJ  OG3  CG2  CG1  112.42  3.000
 FJJ  H39  OG3  CG2  108.80  3.000
 FJJ  H40  O1   C2   109.02  3.000
 FJJ  H41  O32  C3   107.93  3.000
 FJJ  N1   C7   O    122.00  3.000
 FJJ  O    C7   C6   124.29  3.000
 FJJ  N1   C7   C6   113.57  3.000
 FJJ  C17  N1   C7   121.40  3.000
 FJJ  H42  C17  C16  115.83  3.000
 FJJ  H42  C17  N1   121.54  3.000
 FJJ  C16  C17  N1   122.64  3.000
 FJJ  H44  C16  H43  107.83  3.000
 FJJ  H44  C16  C15  110.74  3.000
 FJJ  H43  C16  C15  108.93  3.000
 FJJ  H44  C16  C17  109.77  3.000
 FJJ  H43  C16  C17  108.16  3.000
 FJJ  C15  C16  C17  111.31  3.000
 FJJ  H46  C15  H45  106.60  3.000
 FJJ  H46  C15  C14  109.43  3.000
 FJJ  H45  C15  C14  109.60  3.000
 FJJ  H46  C15  C16  109.91  3.000
 FJJ  H45  C15  C16  109.52  3.000
 FJJ  C14  C15  C16  111.64  3.000
 FJJ  H48  C14  H47  106.72  3.000
 FJJ  H48  C14  C13  109.76  3.000
 FJJ  H47  C14  C13  109.93  3.000
 FJJ  H48  C14  C15  109.27  3.000
 FJJ  H47  C14  C15  109.03  3.000
 FJJ  C13  C14  C15  111.99  3.000
 FJJ  C12  C13  C8   118.41  3.000
 FJJ  C8   C13  C14  120.65  3.000
 FJJ  C12  C13  C14  120.91  3.000
 FJJ  H49  C8   C9   119.56  3.000
 FJJ  H49  C8   C13  119.56  3.000
 FJJ  C9   C8   C13  120.88  3.000
 FJJ  H50  C9   C10  120.01  3.000
 FJJ  H50  C9   C8   119.84  3.000
 FJJ  C10  C9   C8   120.15  3.000
 FJJ  H51  C10  C9   120.20  3.000
 FJJ  H51  C10  C11  120.29  3.000
 FJJ  C9   C10  C11  119.51  3.000
 FJJ  H52  C12  C13  119.37  3.000
 FJJ  H52  C12  C11  119.69  3.000
 FJJ  C13  C12  C11  120.94  3.000
 FJJ  N    C18  O2   122.89  3.000
 FJJ  O2   C18  C19  121.83  3.000
 FJJ  N    C18  C19  115.28  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
 FJJ  CONST_01  C8   C9   C10  C11     0.00   0.0  0
 FJJ  CONST_02  C8   C13  C12  C11     0.00   0.0  0
 FJJ  CONST_03  C10  C11  C12  C13     0.00   0.0  0
 FJJ  CONST_04  C10  C9   C8   C13     0.00   0.0  0
 FJJ  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 FJJ  CONST_06  C12  C13  C8   C9      0.00   0.0  0
 FJJ  CONST_07  C14  C13  C12  C11   180.00   0.0  0
 FJJ  CONST_08  C9   C8   C13  C14   180.00   0.0  0
 FJJ  CONST_09  H50  C9   C10  C11   180.00   0.0  0
 FJJ  CONST_10  H10  C11  C12  C13   180.00   0.0  0
 FJJ  CONST_11  H51  C10  C9   C8    180.00   0.0  0
 FJJ  CONST_12  H52  C12  C13  C8    180.00   0.0  0
 FJJ  CONST_13  H49  C8   C9   C10   180.00   0.0  0
 FJJ  CONST_14  C19  C18  N    C1    180.00   0.0  0
 FJJ  CONST_15  O2   C18  N    C1      0.00   0.0  0
 FJJ  CONST_18  H26  N    C18  C19     0.00   0.0  0
 FJJ  Var_01    C12  C13  C14  C15   -96.70  30.0  3
 FJJ  Var_02    C13  C14  C15  C16   179.08  30.0  1
 FJJ  Var_03    H27  C    OC1  CG1    69.55  30.0  3
 FJJ  Var_04    C16  C17  N1   C7   -177.26   0.0  2
 FJJ  Var_05    C6   C5   C4   C3    177.25  30.0  1
 FJJ  Var_06    C7   C6   C5   C4    178.02  30.0  2
 FJJ  Var_07    N1   C7   C6   C5   -177.67  30.0  1
 FJJ  Var_08    C22  C23  C24  C25  -180.00  30.0  1
 FJJ  Var_09    C21  C22  C23  C24   179.82  30.0  3
 FJJ  Var_10    C20  C21  C22  C23   179.83  30.0  2
 FJJ  Var_11    C19  C20  C21  C22   178.71  30.0  3
 FJJ  Var_12    C18  C19  C20  C21  -178.12  30.0  2
 FJJ  Var_13    N    C18  C19  C20   133.50  30.0  3
 FJJ  Var_14    C15  C16  C17  N1    119.10  30.0  1
 FJJ  Var_15    C14  C15  C16  C17   176.12  30.0  3
 FJJ  Var_16    H11  C25  C24  C23  -179.69  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
 FJJ  chir_01  C1   C2   N    C    negativ
 FJJ  chir_02  C2   O1   C1   C3   negativ
 FJJ  chir_03  C3   O32  C2   C4   negativ
 FJJ  chir_04  CG1  OC1  OG   CG2  negativ
 FJJ  chir_05  CG   OG   CG5  CG4  positiv
 FJJ  chir_06  CG4  OG5  CG   CG3  negativ
 FJJ  chir_07  CG3  OG4  CG2  CG4  positiv
 FJJ  chir_08  CG2  OG3  CG1  CG3  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
 FJJ  plan-1  C11  0.020
 FJJ  plan-1  C14  0.020
 FJJ  plan-1  C13  0.020
 FJJ  plan-1  C8   0.020
 FJJ  plan-1  C9   0.020
 FJJ  plan-1  C10  0.020
 FJJ  plan-1  C12  0.020
 FJJ  plan-1  H10  0.020
 FJJ  plan-1  H49  0.020
 FJJ  plan-1  H50  0.020
 FJJ  plan-1  H51  0.020
 FJJ  plan-1  H52  0.020
 FJJ  plan-2  C6   0.020
 FJJ  plan-2  C7   0.020
 FJJ  plan-2  O    0.020
 FJJ  plan-2  N1   0.020
 FJJ  plan-2  C17  0.020
 FJJ  plan-2  C16  0.020
 FJJ  plan-2  H42  0.020
 FJJ  plan-3  C1   0.020
 FJJ  plan-3  C19  0.020
 FJJ  plan-3  O2   0.020
 FJJ  plan-3  N    0.020
 FJJ  plan-3  H26  0.020
 FJJ  plan-3  C18  0.020

