# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 19:40:33 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-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)NCCCCCCCCc2ccccc2
#
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
 FJM  FJM  '(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)'  ligand  110  48  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FJM
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
 FJM  C1   C  CH1   0  -0.005    8.1089  -1.6139   1.8424
 FJM  C2   C  CH1   0   0.002    7.0312  -2.6828   2.0155
 FJM  C3   C  CH1   0  -0.015    7.0955  -3.6711   0.8585
 FJM  C4   C  CH1   0   0.255    6.9817  -2.9239  -0.4733
 FJM  C5   C  CH1   0  -0.008    7.9605  -0.9744   0.4683
 FJM  C10  C  CH1   0   0.009    1.5972  -0.8998  -1.2268
 FJM  C11  C  CH2   0  -0.445    0.3592  -1.7319  -0.8903
 FJM  C15  C  C     0   0.573    4.4382   1.4091  -1.1304
 FJM  C16  C  CH2   0  -0.278   -5.2828   0.0735   0.4514
 FJM  C17  C  CH2   0  -0.426   -6.5468  -0.7553   0.2572
 FJM  C18  C  CH2   0  -0.421   -7.8082   0.0895   0.3806
 FJM  C19  C  CH2   0  -0.411   -9.0868  -0.7205   0.2101
 FJM  C20  C  CH2   0  -0.413  -10.3510   0.1222   0.3228
 FJM  C23  C  CH2   0  -0.506  -14.1659  -0.6845   0.1001
 FJM  C24  C  CR6   0   0.140  -15.4132   0.1510   0.1698
 FJM  C25  C  CR16  0  -0.312  -15.9660   0.5082   1.3989
 FJM  C26  C  CR16  0  -0.240  -17.0989   1.3078   1.4674
 FJM  O2   O  OH1   0  -0.673    9.4017  -2.1568   1.9581
 FJM  C6   C  CH2   0  -0.155    9.0448   0.0417   0.1806
 FJM  C8   C  CH1   0  -0.189    4.1380  -0.9785  -1.6718
 FJM  C9   C  CH1   0   0.043    2.8878  -1.7468  -1.1901
 FJM  C13  C  CH2   0  -0.557   -2.1597  -1.7767  -0.6636
 FJM  C14  C  C     0   0.532   -3.4291  -0.9633  -0.7896
 FJM  C21  C  CH2   0  -0.417  -11.6278  -0.6924   0.1611
 FJM  C22  C  CH2   0  -0.410  -12.8935   0.1491   0.2586
 FJM  C12  C  CH2   0  -0.417   -0.9295  -0.9234  -0.9735
 FJM  N1   N  NH1   0  -0.624    4.4800   0.1116  -0.7912
 FJM  O3   O  OH1   0  -0.677    7.2490  -3.3118   3.2560
 FJM  C30  C  CH3   0  -0.661    9.2846   8.3781   1.5431
 FJM  C31  C  CH2   0  -0.419    8.8422   7.3688   0.4927
 FJM  C32  C  CH2   0  -0.406    7.8480   6.3478   1.0324
 FJM  C33  C  CH2   0  -0.411    7.4060   5.3302  -0.0114
 FJM  C34  C  CH2   0  -0.414    6.3749   4.3376   0.5107
 FJM  C35  C  CH2   0  -0.424    5.9531   3.3239  -0.5441
 FJM  C36  C  CH2   0  -0.573    4.8661   2.3742  -0.0478
 FJM  O9   O  O     0  -0.510    4.1029   1.8009  -2.2410
 FJM  O5   O  O2    0  -0.499    5.7030  -2.3877  -0.5665
 FJM  O    O  O2    0  -0.499    7.9827  -1.9471  -0.5634
 FJM  O4   O  OH1   0  -0.668    6.0722  -4.6186   1.0336
 FJM  O6   O  OH1   0  -0.659    2.7285  -2.9218  -1.9519
 FJM  O7   O  OH1   0  -0.653    1.6831   0.2375  -0.3982
 FJM  O8   O  O     0  -0.512   -3.8186  -0.5451  -1.8741
 FJM  N2   N  NH1   0  -0.627   -4.0645  -0.7004   0.3629
 FJM  C27  C  CR16  0  -0.276  -17.7007   1.7673   0.3024
 FJM  C28  C  CR16  0  -0.239  -17.1590   1.4204  -0.9282
 FJM  C29  C  CR16  0  -0.318  -16.0251   0.6205  -0.9904
 FJM  H1   H  HCH1  0   0.233    7.9430  -0.8288   2.5961
 FJM  H2   H  HCH1  0   0.219    6.0525  -2.1810   2.0007
 FJM  H3   H  HCH1  0   0.230    8.0815  -4.1533   0.8689
 FJM  H4   H  HCH1  0   0.230    7.1768  -3.6109  -1.3090
 FJM  H5   H  HCH1  0   0.215    7.0044  -0.4348   0.4655
 FJM  H6   H  HCH1  0   0.219    1.4822  -0.5056  -2.2455
 FJM  H7   H  HCH2  0   0.230    0.2910  -2.5796  -1.5744
 FJM  H8   H  HCH2  0   0.218    0.4689  -2.1567   0.1157
 FJM  H9   H  HCH2  0   0.235   -5.2459   0.8771  -0.2862
 FJM  H10  H  HCH2  0   0.243   -5.2986   0.5488   1.4338
 FJM  H11  H  HCH2  0   0.222   -6.5176  -1.2341  -0.7260
 FJM  H12  H  HCH2  0   0.217   -6.5674  -1.5610   0.9978
 FJM  H13  H  HCH2  0   0.211   -7.8210   0.5858   1.3574
 FJM  H14  H  HCH2  0   0.213   -7.7841   0.8911  -0.3660
 FJM  H15  H  HCH2  0   0.209   -9.0718  -1.2226  -0.7636
 FJM  H16  H  HCH2  0   0.209   -9.1134  -1.5177   0.9613
 FJM  H17  H  HCH2  0   0.208  -10.3642   0.6302   1.2937
 FJM  H18  H  HCH2  0   0.209  -10.3273   0.9149  -0.4333
 FJM  H19  H  HCH2  0   0.236  -14.1891  -1.4518   0.8796
 FJM  H20  H  HCH2  0   0.235  -14.1315  -1.2145  -0.8561
 FJM  H21  H  HCR6  0   0.244  -15.5069   0.1526   2.3145
 FJM  H22  H  HCR6  0   0.252  -17.5162   1.5670   2.4323
 FJM  H23  H  HOH1  0   0.455    9.3907   1.3880  -1.1647
 FJM  H24  H  HOH1  0   0.452    9.4353  -2.6721   2.7716
 FJM  H25  H  HCH2  0   0.201    9.0996   0.7242   1.0387
 FJM  H26  H  HCH2  0   0.206   10.0176  -0.4572   0.1017
 FJM  H27  H  HCH2  0   0.222    5.1707  -2.6794  -2.5475
 FJM  H28  H  HCH2  0   0.230    6.1714  -1.2542  -2.2429
 FJM  H29  H  HCH1  0   0.264    3.9197  -0.5485  -2.6531
 FJM  H30  H  HCH1  0   0.230    3.0513  -2.0833  -0.1592
 FJM  H31  H  HCH2  0   0.243   -2.0655  -2.2119   0.3344
 FJM  H32  H  HCH2  0   0.253   -2.2189  -2.6083  -1.3706
 FJM  H33  H  HCH2  0   0.211  -11.6103  -1.2077  -0.8059
 FJM  H34  H  HCH2  0   0.211  -11.6556  -1.4794   0.9230
 FJM  H35  H  HCH2  0   0.219  -12.8753   0.9309  -0.5078
 FJM  H36  H  HCH2  0   0.219  -12.9181   0.6671   1.2232
 FJM  H37  H  HCH2  0   0.229   -0.8927  -0.0821  -0.2778
 FJM  H38  H  HCH2  0   0.226   -1.0274  -0.4981  -1.9763
 FJM  H39  H  HNH1  0   0.391    4.7494  -0.1301   0.1476
 FJM  H40  H  HOH1  0   0.454    6.6850  -4.0914   3.3039
 FJM  H41  H  HCH3  0   0.215    9.7892   7.8854   2.3762
 FJM  H42  H  HCH3  0   0.225    9.9746   9.1135   1.1274
 FJM  H43  H  HCH3  0   0.215    8.4295   8.9205   1.9514
 FJM  H44  H  HCH2  0   0.210    8.3926   7.8968  -0.3542
 FJM  H45  H  HCH2  0   0.210    9.7172   6.8464   0.0938
 FJM  H46  H  HCH2  0   0.206    8.2918   5.8234   1.8860
 FJM  H47  H  HCH2  0   0.206    6.9688   6.8719   1.4236
 FJM  H48  H  HCH2  0   0.207    6.9902   5.8582  -0.8765
 FJM  H49  H  HCH2  0   0.206    8.2816   4.7856  -0.3819
 FJM  H50  H  HCH2  0   0.209    6.7802   3.8123   1.3823
 FJM  H51  H  HCH2  0   0.209    5.4938   4.8830   0.8666
 FJM  H52  H  HCH2  0   0.220    5.5914   3.8505  -1.4303
 FJM  H53  H  HCH2  0   0.229    6.8245   2.7399  -0.8566
 FJM  H54  H  HCH2  0   0.258    3.9846   2.9474   0.2556
 FJM  H55  H  HCH2  0   0.236    5.2133   1.8447   0.8435
 FJM  H56  H  HOH1  0   0.459    6.2953  -5.4111   0.5365
 FJM  H57  H  HOH1  0   0.447    2.5246  -2.6754  -2.8614
 FJM  H58  H  HOH1  0   0.439    1.7891  -0.0595   0.5123
 FJM  H59  H  HNH1  0   0.398   -3.7037  -1.1010   1.2123
 FJM  H60  H  HCR6  0   0.252  -18.5862   2.3876   0.3537
 FJM  H61  H  HCR6  0   0.252  -17.6223   1.7680  -1.8430
 FJM  H62  H  HCR6  0   0.244  -15.6116   0.3532  -1.9561
 FJM  O1   O  OH1   0  -0.659    8.7142   0.7240  -1.0062
 FJM  C7   C  CH2   0  -0.134    5.3618  -1.8691  -1.8364

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
 FJM  C26  C27  aromatic  1.389  0.020  1.389
 FJM  C26  C25  aromatic  1.388  0.020  1.388
 FJM  C27  C28  aromatic  1.389  0.020  1.389
 FJM  C25  C24  aromatic  1.394  0.020  1.394
 FJM  C22  C21  single    1.523  0.020  1.523
 FJM  C22  C23  single    1.529  0.020  1.529
 FJM  C28  C29  aromatic  1.389  0.020  1.389
 FJM  C24  C29  aromatic  1.393  0.020  1.393
 FJM  C24  C23  single    1.503  0.020  1.503
 FJM  C21  C20  single    1.523  0.020  1.523
 FJM  C20  C19  single    1.524  0.020  1.524
 FJM  C19  C18  single    1.523  0.020  1.523
 FJM  C18  C17  single    1.523  0.020  1.523
 FJM  C17  C16  single    1.524  0.020  1.524
 FJM  C16  N2   single    1.446  0.020  1.446
 FJM  N2   C14  single    1.342  0.020  1.342
 FJM  C14  O8   double    1.226  0.020  1.226
 FJM  C14  C13  single    1.513  0.020  1.513
 FJM  O7   C10  single    1.410  0.020  1.410
 FJM  C13  C12  single    1.529  0.020  1.529
 FJM  C12  C11  single    1.524  0.020  1.524
 FJM  C10  C11  single    1.529  0.020  1.529
 FJM  C10  C9   single    1.544  0.020  1.544
 FJM  C31  C30  single    1.522  0.020  1.522
 FJM  C31  C32  single    1.524  0.020  1.524
 FJM  C9   O6   single    1.409  0.020  1.409
 FJM  C9   C8   single    1.544  0.020  1.544
 FJM  O4   C3   single    1.406  0.020  1.406
 FJM  O3   C2   single    1.408  0.020  1.408
 FJM  C33  C32  single    1.523  0.020  1.523
 FJM  C33  C34  single    1.523  0.020  1.523
 FJM  C35  C34  single    1.522  0.020  1.522
 FJM  C35  C36  single    1.526  0.020  1.526
 FJM  C2   C3   single    1.523  0.020  1.523
 FJM  C2   C1   single    1.528  0.020  1.528
 FJM  N1   C8   single    1.442  0.020  1.442
 FJM  N1   C15  single    1.342  0.020  1.342
 FJM  C3   C4   single    1.531  0.020  1.531
 FJM  C8   C7   single    1.523  0.020  1.523
 FJM  O5   C4   single    1.390  0.020  1.390
 FJM  O5   C7   single    1.414  0.020  1.414
 FJM  C36  C15  single    1.512  0.020  1.512
 FJM  C4   O    single    1.401  0.020  1.401
 FJM  C15  O9   double    1.224  0.020  1.224
 FJM  C1   O2   single    1.407  0.020  1.407
 FJM  C1   C5   single    1.523  0.020  1.523
 FJM  C5   O    single    1.418  0.020  1.418
 FJM  C5   C6   single    1.514  0.020  1.514
 FJM  C6   O1   single    1.408  0.020  1.408
 FJM  C1   H1   single    0.970  0.020  1.090
 FJM  C2   H2   single    0.970  0.020  1.090
 FJM  C3   H3   single    0.970  0.020  1.090
 FJM  C4   H4   single    0.970  0.020  1.090
 FJM  C5   H5   single    0.970  0.020  1.090
 FJM  C10  H6   single    0.970  0.020  1.090
 FJM  C11  H7   single    0.970  0.020  1.090
 FJM  C11  H8   single    0.970  0.020  1.090
 FJM  C16  H9   single    0.970  0.020  1.090
 FJM  C16  H10  single    0.970  0.020  1.090
 FJM  C17  H11  single    0.970  0.020  1.090
 FJM  C17  H12  single    0.970  0.020  1.090
 FJM  C18  H13  single    0.970  0.020  1.090
 FJM  C18  H14  single    0.970  0.020  1.090
 FJM  C19  H15  single    0.970  0.020  1.090
 FJM  C19  H16  single    0.970  0.020  1.090
 FJM  C20  H17  single    0.970  0.020  1.090
 FJM  C20  H18  single    0.970  0.020  1.090
 FJM  C23  H19  single    0.970  0.020  1.090
 FJM  C23  H20  single    0.970  0.020  1.090
 FJM  C25  H21  single    0.930  0.020  1.080
 FJM  C26  H22  single    0.930  0.020  1.080
 FJM  O1   H23  single    0.850  0.020  0.980
 FJM  O2   H24  single    0.850  0.020  0.980
 FJM  C6   H25  single    0.970  0.020  1.090
 FJM  C6   H26  single    0.970  0.020  1.090
 FJM  C7   H27  single    0.970  0.020  1.090
 FJM  C7   H28  single    0.970  0.020  1.090
 FJM  C8   H29  single    0.970  0.020  1.090
 FJM  C9   H30  single    0.970  0.020  1.090
 FJM  C13  H31  single    0.970  0.020  1.090
 FJM  C13  H32  single    0.970  0.020  1.090
 FJM  C21  H33  single    0.970  0.020  1.090
 FJM  C21  H34  single    0.970  0.020  1.090
 FJM  C22  H35  single    0.970  0.020  1.090
 FJM  C22  H36  single    0.970  0.020  1.090
 FJM  C12  H37  single    0.970  0.020  1.090
 FJM  C12  H38  single    0.970  0.020  1.090
 FJM  N1   H39  single    0.860  0.020  1.020
 FJM  O3   H40  single    0.850  0.020  0.980
 FJM  C30  H41  single    0.970  0.020  1.090
 FJM  C30  H42  single    0.970  0.020  1.090
 FJM  C30  H43  single    0.970  0.020  1.090
 FJM  C31  H44  single    0.970  0.020  1.090
 FJM  C31  H45  single    0.970  0.020  1.090
 FJM  C32  H46  single    0.970  0.020  1.090
 FJM  C32  H47  single    0.970  0.020  1.090
 FJM  C33  H48  single    0.970  0.020  1.090
 FJM  C33  H49  single    0.970  0.020  1.090
 FJM  C34  H50  single    0.970  0.020  1.090
 FJM  C34  H51  single    0.970  0.020  1.090
 FJM  C35  H52  single    0.970  0.020  1.090
 FJM  C35  H53  single    0.970  0.020  1.090
 FJM  C36  H54  single    0.970  0.020  1.090
 FJM  C36  H55  single    0.970  0.020  1.090
 FJM  O4   H56  single    0.850  0.020  0.980
 FJM  O6   H57  single    0.850  0.020  0.980
 FJM  O7   H58  single    0.850  0.020  0.980
 FJM  N2   H59  single    0.860  0.020  1.020
 FJM  C27  H60  single    0.930  0.020  1.080
 FJM  C28  H61  single    0.930  0.020  1.080
 FJM  C29  H62  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
 FJM  H1   C1   O2   110.94  3.000
 FJM  H1   C1   C5   107.67  3.000
 FJM  O2   C1   C5   109.01  3.000
 FJM  H1   C1   C2   108.37  3.000
 FJM  C5   C1   C2   109.10  3.000
 FJM  O2   C1   C2   111.65  3.000
 FJM  H2   C2   O3   110.69  3.000
 FJM  H2   C2   C3   108.87  3.000
 FJM  O3   C2   C3   111.90  3.000
 FJM  H2   C2   C1   107.88  3.000
 FJM  C3   C2   C1   109.76  3.000
 FJM  O3   C2   C1   107.65  3.000
 FJM  H3   C3   O4   110.89  3.000
 FJM  H3   C3   C4   106.82  3.000
 FJM  O4   C3   C4   112.53  3.000
 FJM  H3   C3   C2   108.42  3.000
 FJM  C4   C3   C2   109.93  3.000
 FJM  O4   C3   C2   108.18  3.000
 FJM  H4   C4   O    105.07  3.000
 FJM  H4   C4   O5   110.70  3.000
 FJM  O    C4   O5   112.58  3.000
 FJM  H4   C4   C3   110.06  3.000
 FJM  O    C4   C3   110.05  3.000
 FJM  O5   C4   C3   108.36  3.000
 FJM  H5   C5   O    110.42  3.000
 FJM  H5   C5   C6   107.06  3.000
 FJM  O    C5   C6   108.12  3.000
 FJM  H5   C5   C1   107.07  3.000
 FJM  C6   C5   C1   112.56  3.000
 FJM  O    C5   C1   111.53  3.000
 FJM  H6   C10  O7   105.19  3.000
 FJM  H6   C10  C9   107.84  3.000
 FJM  O7   C10  C9   112.19  3.000
 FJM  H6   C10  C11  108.34  3.000
 FJM  C9   C10  C11  111.89  3.000
 FJM  O7   C10  C11  111.03  3.000
 FJM  H8   C11  H7   106.27  3.000
 FJM  H8   C11  C12  109.87  3.000
 FJM  H7   C11  C12  108.97  3.000
 FJM  H8   C11  C10  109.36  3.000
 FJM  H7   C11  C10  109.59  3.000
 FJM  C12  C11  C10  112.58  3.000
 FJM  O9   C15  C36  121.51  3.000
 FJM  O9   C15  N1   123.18  3.000
 FJM  C36  C15  N1   115.30  3.000
 FJM  H10  C16  H9   106.75  3.000
 FJM  H10  C16  N2   107.48  3.000
 FJM  H9   C16  N2   108.91  3.000
 FJM  H10  C16  C17  109.85  3.000
 FJM  H9   C16  C17  110.02  3.000
 FJM  N2   C16  C17  113.57  3.000
 FJM  H12  C17  H11  106.65  3.000
 FJM  H12  C17  C18  109.75  3.000
 FJM  H11  C17  C18  109.74  3.000
 FJM  H12  C17  C16  109.25  3.000
 FJM  H11  C17  C16  109.29  3.000
 FJM  C18  C17  C16  112.02  3.000
 FJM  H14  C18  H13  106.04  3.000
 FJM  H14  C18  C19  109.34  3.000
 FJM  H13  C18  C19  109.32  3.000
 FJM  H14  C18  C17  109.42  3.000
 FJM  H13  C18  C17  109.46  3.000
 FJM  C19  C18  C17  113.03  3.000
 FJM  H16  C19  H15  106.04  3.000
 FJM  H16  C19  C20  109.36  3.000
 FJM  H15  C19  C20  109.30  3.000
 FJM  H16  C19  C18  109.30  3.000
 FJM  H15  C19  C18  109.37  3.000
 FJM  C20  C19  C18  113.21  3.000
 FJM  H18  C20  H17  106.04  3.000
 FJM  H18  C20  C21  109.37  3.000
 FJM  H17  C20  C21  109.39  3.000
 FJM  H18  C20  C19  109.34  3.000
 FJM  H17  C20  C19  109.39  3.000
 FJM  C21  C20  C19  113.07  3.000
 FJM  H20  C23  H19  106.48  3.000
 FJM  H20  C23  C22  109.18  3.000
 FJM  H19  C23  C22  109.03  3.000
 FJM  H20  C23  C24  109.64  3.000
 FJM  H19  C23  C24  109.83  3.000
 FJM  C22  C23  C24  112.50  3.000
 FJM  C29  C24  C25  118.27  3.000
 FJM  C29  C24  C23  120.88  3.000
 FJM  C25  C24  C23  120.82  3.000
 FJM  H21  C25  C26  119.52  3.000
 FJM  H21  C25  C24  119.51  3.000
 FJM  C26  C25  C24  120.97  3.000
 FJM  H22  C26  C27  120.08  3.000
 FJM  H22  C26  C25  119.76  3.000
 FJM  C27  C26  C25  120.16  3.000
 FJM  H24  O2   C1   107.93  3.000
 FJM  H26  C6   H25  107.15  3.000
 FJM  H26  C6   O1   111.61  3.000
 FJM  H25  C6   O1   111.67  3.000
 FJM  H26  C6   C5   110.11  3.000
 FJM  H25  C6   C5   107.73  3.000
 FJM  O1   C6   C5   108.50  3.000
 FJM  H29  C8   N1   107.34  3.000
 FJM  H29  C8   C9   108.29  3.000
 FJM  N1   C8   C9   112.18  3.000
 FJM  H29  C8   C7   107.07  3.000
 FJM  N1   C8   C7   108.51  3.000
 FJM  C9   C8   C7   113.16  3.000
 FJM  H30  C9   O6   105.61  3.000
 FJM  H30  C9   C8   108.97  3.000
 FJM  O6   C9   C8   109.74  3.000
 FJM  H30  C9   C10  108.37  3.000
 FJM  C8   C9   C10  113.34  3.000
 FJM  O6   C9   C10  110.49  3.000
 FJM  H32  C13  H31  107.00  3.000
 FJM  H32  C13  C12  109.70  3.000
 FJM  H31  C13  C12  109.75  3.000
 FJM  H32  C13  C14  108.04  3.000
 FJM  H31  C13  C14  111.26  3.000
 FJM  C12  C13  C14  110.99  3.000
 FJM  N2   C14  O8   122.84  3.000
 FJM  O8   C14  C13  121.58  3.000
 FJM  N2   C14  C13  115.54  3.000
 FJM  H34  C21  H33  106.04  3.000
 FJM  H34  C21  C22  109.34  3.000
 FJM  H33  C21  C22  109.24  3.000
 FJM  H34  C21  C20  109.36  3.000
 FJM  H33  C21  C20  109.38  3.000
 FJM  C22  C21  C20  113.22  3.000
 FJM  H36  C22  H35  106.21  3.000
 FJM  H36  C22  C21  109.66  3.000
 FJM  H35  C22  C21  109.63  3.000
 FJM  H36  C22  C23  109.29  3.000
 FJM  H35  C22  C23  109.30  3.000
 FJM  C21  C22  C23  112.56  3.000
 FJM  H38  C12  H37  106.70  3.000
 FJM  H38  C12  C13  109.32  3.000
 FJM  H37  C12  C13  109.14  3.000
 FJM  H38  C12  C11  109.40  3.000
 FJM  H37  C12  C11  110.21  3.000
 FJM  C13  C12  C11  111.92  3.000
 FJM  H39  N1   C8   116.85  3.000
 FJM  H39  N1   C15  118.46  3.000
 FJM  C8   N1   C15  124.68  3.000
 FJM  H40  O3   C2   108.35  3.000
 FJM  H43  C30  H42  107.64  3.000
 FJM  H43  C30  H41  107.51  3.000
 FJM  H42  C30  H41  107.62  3.000
 FJM  H43  C30  C31  111.09  3.000
 FJM  H42  C30  C31  111.58  3.000
 FJM  H41  C30  C31  111.20  3.000
 FJM  H45  C31  H44  106.06  3.000
 FJM  H45  C31  C32  109.33  3.000
 FJM  H44  C31  C32  109.22  3.000
 FJM  H45  C31  C30  109.61  3.000
 FJM  H44  C31  C30  109.47  3.000
 FJM  C32  C31  C30  112.92  3.000
 FJM  H47  C32  H46  106.01  3.000
 FJM  H47  C32  C33  109.34  3.000
 FJM  H46  C32  C33  109.36  3.000
 FJM  H47  C32  C31  109.24  3.000
 FJM  H46  C32  C31  109.41  3.000
 FJM  C33  C32  C31  113.22  3.000
 FJM  H49  C33  H48  106.01  3.000
 FJM  H49  C33  C34  109.44  3.000
 FJM  H48  C33  C34  109.13  3.000
 FJM  H49  C33  C32  109.38  3.000
 FJM  H48  C33  C32  109.22  3.000
 FJM  C34  C33  C32  113.38  3.000
 FJM  H51  C34  H50  106.12  3.000
 FJM  H51  C34  C35  109.50  3.000
 FJM  H50  C34  C35  109.54  3.000
 FJM  H51  C34  C33  109.34  3.000
 FJM  H50  C34  C33  109.55  3.000
 FJM  C35  C34  C33  112.58  3.000
 FJM  H53  C35  H52  106.81  3.000
 FJM  H53  C35  C36  109.14  3.000
 FJM  H52  C35  C36  109.14  3.000
 FJM  H53  C35  C34  109.42  3.000
 FJM  H52  C35  C34  109.44  3.000
 FJM  C36  C35  C34  112.72  3.000
 FJM  H55  C36  H54  106.47  3.000
 FJM  H55  C36  C35  109.90  3.000
 FJM  H54  C36  C35  109.75  3.000
 FJM  H55  C36  C15  111.37  3.000
 FJM  H54  C36  C15  107.74  3.000
 FJM  C35  C36  C15  111.46  3.000
 FJM  C7   O5   C4   115.08  3.000
 FJM  C5   O    C4   114.84  3.000
 FJM  H56  O4   C3   108.79  3.000
 FJM  H57  O6   C9   108.71  3.000
 FJM  H58  O7   C10  108.27  3.000
 FJM  H59  N2   C14  118.51  3.000
 FJM  H59  N2   C16  117.61  3.000
 FJM  C14  N2   C16  123.81  3.000
 FJM  H60  C27  C28  120.28  3.000
 FJM  H60  C27  C26  120.28  3.000
 FJM  C28  C27  C26  119.44  3.000
 FJM  H61  C28  C29  119.76  3.000
 FJM  H61  C28  C27  120.11  3.000
 FJM  C29  C28  C27  120.13  3.000
 FJM  H62  C29  C28  119.55  3.000
 FJM  H62  C29  C24  119.43  3.000
 FJM  C28  C29  C24  121.02  3.000
 FJM  H23  O1   C6   107.97  3.000
 FJM  H28  C7   H27  107.68  3.000
 FJM  H28  C7   O5   111.17  3.000
 FJM  H27  C7   O5   110.74  3.000
 FJM  H28  C7   C8   107.82  3.000
 FJM  H27  C7   C8   111.27  3.000
 FJM  O5   C7   C8   108.15  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
 FJM  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 FJM  CONST_02  C27  C28  C29  C24     0.00   0.0  0
 FJM  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 FJM  CONST_04  C28  C29  C24  C25     0.00   0.0  0
 FJM  CONST_05  C29  C28  C27  C26     0.00   0.0  0
 FJM  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 FJM  CONST_07  C26  C25  C24  C23   180.00   0.0  0
 FJM  CONST_08  C28  C29  C24  C23   180.00   0.0  0
 FJM  CONST_09  H22  C26  C25  C24   180.00   0.0  0
 FJM  CONST_10  H61  C28  C29  C24   180.00   0.0  0
 FJM  CONST_11  H60  C27  C26  C25   180.00   0.0  0
 FJM  CONST_12  H62  C29  C24  C25   180.00   0.0  0
 FJM  CONST_13  H21  C25  C26  C27   180.00   0.0  0
 FJM  CONST_14  O8   C14  N2   C16     0.00   0.0  0
 FJM  CONST_15  C13  C14  N2   C16   180.00   0.0  0
 FJM  CONST_16  C36  C15  N1   C8    180.00   0.0  0
 FJM  CONST_17  O9   C15  N1   C8      0.00   0.0  0
 FJM  CONST_18  H59  N2   C14  C13     0.00   0.0  0
 FJM  CONST_19  H39  N1   C15  C36     0.00   0.0  0
 FJM  Var_01    C22  C23  C24  C25   -82.97  30.0  2
 FJM  Var_02    C8   C7   O5   C4   -163.69  30.0  3
 FJM  Var_03    C21  C22  C23  C24  -178.89  30.0  1
 FJM  Var_04    C13  C12  C11  C10   178.78  30.0  1
 FJM  Var_05    C14  C13  C12  C11  -178.43  30.0  2
 FJM  Var_06    C34  C35  C36  C15   178.20  30.0  1
 FJM  Var_07    C19  C18  C17  C16  -179.17  30.0  1
 FJM  Var_08    C20  C19  C18  C17  -179.59  30.0  1
 FJM  Var_09    C14  N2   C16  C17    86.55  30.0  3
 FJM  Var_10    C21  C20  C19  C18  -179.62  30.0  1
 FJM  Var_11    N2   C16  C17  C18   179.04  30.0  3
 FJM  Var_12    C22  C21  C20  C19  -179.39  30.0  1
 FJM  Var_13    C23  C22  C21  C20  -179.75  30.0  1
 FJM  Var_14    N2   C14  C13  C12  -110.23  30.0  1
 FJM  Var_15    C35  C36  C15  N1    126.91  30.0  2
 FJM  Var_16    C33  C32  C31  C30  -179.72  30.0  3
 FJM  Var_17    C34  C33  C32  C31  -177.97  30.0  1
 FJM  Var_18    C35  C34  C33  C32  -179.62  30.0  3
 FJM  Var_19    C36  C35  C34  C33  -176.95  30.0  1
 FJM  Var_20    H41  C30  C31  C32    61.33  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
 FJM  chir_01  C1   C2  O2   C5   negativ
 FJM  chir_02  C2   O3  C1   C3   negativ
 FJM  chir_03  C3   O4  C2   C4   positiv
 FJM  chir_04  C4   O   O5   C3   positiv
 FJM  chir_05  C5   O   C6   C1   positiv
 FJM  chir_06  C10  O7  C11  C9   positiv
 FJM  chir_07  C8   N1  C9   C7   positiv
 FJM  chir_08  C9   O6  C8   C10  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
 FJM  plan-1  C23  0.020
 FJM  plan-1  C24  0.020
 FJM  plan-1  C25  0.020
 FJM  plan-1  C26  0.020
 FJM  plan-1  C27  0.020
 FJM  plan-1  C28  0.020
 FJM  plan-1  C29  0.020
 FJM  plan-1  H21  0.020
 FJM  plan-1  H22  0.020
 FJM  plan-1  H60  0.020
 FJM  plan-1  H61  0.020
 FJM  plan-1  H62  0.020
 FJM  plan-2  C16  0.020
 FJM  plan-2  C13  0.020
 FJM  plan-2  C14  0.020
 FJM  plan-2  O8   0.020
 FJM  plan-2  N2   0.020
 FJM  plan-2  H59  0.020
 FJM  plan-3  C15  0.020
 FJM  plan-3  C8   0.020
 FJM  plan-3  N1   0.020
 FJM  plan-3  C36  0.020
 FJM  plan-3  O9   0.020
 FJM  plan-3  H39  0.020

