# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 05:07:55 2020
#   Inital geometry file: a 278 line input string
#   Ligand name: (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 03F  03F  (9Z)-N-[(2S,3R,4E)-1-(beta-D-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide  ligand  130  51  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_03F
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
 03F  C1    C  CH2   0  -0.143  -4.0587    3.6361   0.7358
 03F  C2    C  CH1   0  -0.176  -3.5341    2.2632   0.3419
 03F  N2    N  NH1   0  -0.643  -2.1193    2.3272   0.0558
 03F  C3    C  CH1   0   0.013  -4.2754    1.6588  -0.8726
 03F  O3    O  OH1   0  -0.655  -5.6661    1.7505  -0.7125
 03F  C4    C  C1    0  -0.268  -3.8007    0.2591  -1.1520
 03F  C5    C  C1    0  -0.203  -4.5867   -0.7762  -1.4300
 03F  C6    C  CH2   0  -0.478  -4.0988   -2.1571  -1.7341
 03F  C7    C  CH2   0  -0.418  -4.7573   -3.2293  -0.8670
 03F  C8    C  CH2   0  -0.414  -4.3205   -4.6374  -1.2510
 03F  C9    C  CH2   0  -0.412  -5.0115   -5.7304  -0.4459
 03F  C10   C  CH2   0  -0.412  -4.5761   -7.1325  -0.8539
 03F  C11   C  CH2   0  -0.412  -5.2831   -8.2388  -0.0812
 03F  C12   C  CH2   0  -0.412  -4.8439   -9.6357  -0.5024
 03F  C13   C  CH2   0  -0.412  -5.5599  -10.7499   0.2504
 03F  C14   C  CH2   0  -0.411  -5.1177  -12.1434  -0.1787
 03F  C15   C  CH2   0  -0.412  -5.8365  -13.2623   0.5642
 03F  C16   C  CH2   0  -0.406  -5.3919  -14.6537   0.1309
 03F  C17   C  CH2   0  -0.420  -6.1119  -15.7761   0.8679
 03F  C18   C  CH3   0  -0.661  -5.6590  -17.1606   0.4252
 03F  C1A   C  CH1   0   0.305  -3.7367    5.8392  -0.0840
 03F  O1A   O  O2    0  -0.506  -3.8896    4.5027  -0.3705
 03F  C2A   C  CH1   0  -0.031  -3.2177    6.5438  -1.3354
 03F  O2A   O  OH1   0  -0.667  -1.9356    6.0922  -1.6939
 03F  C3A   C  CH1   0  -0.011  -3.1235    8.0356  -1.0496
 03F  O3A   O  OH1   0  -0.672  -2.7868    8.7767  -2.1976
 03F  C4A   C  CH1   0   0.034  -4.4588    8.5662  -0.5400
 03F  O4A   O  OH1   0  -0.672  -4.3521    9.9043  -0.1232
 03F  C5M   C  CH1   0  -0.017  -4.9270    7.7286   0.6526
 03F  C6A   C  CH2   0  -0.156  -6.3044    8.1412   1.1254
 03F  O6A   O  O2    0  -0.497  -4.9855    6.3681   0.2773
 03F  CAA   C  C     0   0.568  -1.1461    1.9909   0.9273
 03F  OAA   O  O     0  -0.493  -1.3772    1.5665   2.0493
 03F  CAB   C  CH2   0  -0.588   0.2569    2.1543   0.3811
 03F  CAC   C  CH2   0  -0.412   1.3430    2.1510   1.4443
 03F  CAD   C  CH2   0  -0.415   2.7310    2.3060   0.8348
 03F  CAE   C  CH2   0  -0.413   3.8431    2.2941   1.8753
 03F  CAF   C  CH2   0  -0.413   5.2301    2.4818   1.2733
 03F  CAG   C  CH2   0  -0.413   6.3410    2.4400   2.3147
 03F  CAH   C  CH2   0  -0.488   7.7299    2.6808   1.7206
 03F  CAI   C  C1    0  -0.212   8.8001    2.6454   2.7665
 03F  CAJ   C  C1    0  -0.215   9.8211    1.7937   2.8554
 03F  CAK   C  CH2   0  -0.489  10.1866    0.7006   1.8996
 03F  CAL   C  CH2   0  -0.412  11.5428    0.9551   1.2388
 03F  CAM   C  CH2   0  -0.413  11.9478   -0.1408   0.2617
 03F  CAN   C  CH2   0  -0.412  13.3092    0.1064  -0.3760
 03F  CAO   C  CH2   0  -0.411  13.7040   -0.9557  -1.3940
 03F  CAP   C  CH2   0  -0.406  15.0685   -0.7036  -2.0231
 03F  CAQ   C  CH2   0  -0.419  15.4576   -1.7452  -3.0646
 03F  CAR   C  CH3   0  -0.662  16.8233   -1.4796  -3.6832
 03F  HO4A  H  HOH1  0   0.455  -4.0379   10.4256  -0.8694
 03F  H2    H  HCH1  0   0.272  -3.6720    1.5991   1.1990
 03F  HO3A  H  HOH1  0   0.457  -1.8752    8.5799  -2.4350
 03F  HO2A  H  HOH1  0   0.455  -2.0192    5.2241  -2.0986
 03F  H3    H  HCH1  0   0.245  -4.0410    2.2782  -1.7476
 03F  H4    H  H     0   0.245  -2.7240    0.1155  -1.1409
 03F  H10   H  HCH2  0   0.206  -4.7592   -7.2672  -1.9258
 03F  H10A  H  HCH2  0   0.207  -3.4930   -7.2294  -0.7185
 03F  H1    H  HCH2  0   0.228  -5.1072    3.5809   1.0382
 03F  H11   H  HCH2  0   0.206  -5.1025   -8.1095   0.9917
 03F  H1A   H  HCH2  0   0.228  -3.4840    3.9925   1.5993
 03F  H11A  H  HCH2  0   0.206  -6.3658   -8.1422  -0.2196
 03F  H1AA  H  HCH1  0   0.186  -3.0195    5.9860   0.7466
 03F  H12   H  HCH2  0   0.206  -5.0146   -9.7578  -1.5778
 03F  H12A  H  HCH2  0   0.206  -3.7626   -9.7350  -0.3556
 03F  H1AR  H  HCH3  0   0.225  17.0766   -2.2267  -4.4364
 03F  H2A   H  HCH1  0   0.225  -3.9442    6.3804  -2.1457
 03F  H13   H  HCH2  0   0.206  -5.3906  -10.6310   1.3264
 03F  H13A  H  HCH2  0   0.206  -6.6411  -10.6512   0.1019
 03F  H3A   H  HCH1  0   0.217  -2.3745    8.1860  -0.2547
 03F  H14   H  HCH2  0   0.206  -5.2832  -12.2588  -1.2557
 03F  H14A  H  HCH2  0   0.206  -4.0370  -12.2429  -0.0273
 03F  H4A   H  HCH1  0   0.212  -5.2029    8.4605  -1.3462
 03F  H15   H  HCH2  0   0.206  -5.6722  -13.1486   1.6416
 03F  H5    H  H     0   0.233  -5.6657   -0.6432  -1.4629
 03F  H15A  H  HCH2  0   0.206  -6.9171  -13.1633   0.4116
 03F  HO5A  H  HOH1  0   0.457  -7.4850    7.7056   2.5924
 03F  H5M   H  HCH1  0   0.223  -4.2070    7.8623   1.4770
 03F  H6    H  HCH2  0   0.228  -4.3175   -2.3825  -2.7846
 03F  H16   H  HCH2  0   0.205  -5.5539  -14.7658  -0.9471
 03F  H6A   H  HCH2  0   0.228  -3.0111   -2.2062  -1.6275
 03F  H16A  H  HCH2  0   0.205  -4.3115  -14.7534   0.2852
 03F  H7    H  HCH2  0   0.217  -4.5250   -3.0441   0.1863
 03F  H17   H  HCH2  0   0.210  -5.9500  -15.6642   1.9446
 03F  H7A   H  HCH2  0   0.213  -5.8458   -3.1488  -0.9596
 03F  H17A  H  HCH2  0   0.210  -7.1908  -15.6760   0.7128
 03F  H8    H  HCH2  0   0.208  -4.5207   -4.7943  -2.3168
 03F  H18   H  HCH3  0   0.225  -6.1872  -17.9484   0.9636
 03F  H8A   H  HCH2  0   0.210  -3.2351   -4.7270  -1.1311
 03F  H18A  H  HCH3  0   0.215  -5.8386  -17.3109  -0.6409
 03F  H18B  H  HCH3  0   0.215  -4.5906  -17.2997   0.6002
 03F  H9    H  HCH2  0   0.208  -4.8133   -5.5838   0.6214
 03F  H9A   H  HCH2  0   0.207  -6.0965   -5.6380  -0.5686
 03F  H6AA  H  HCH2  0   0.197  -7.0218    7.9824   0.3081
 03F  H6AB  H  HCH2  0   0.213  -6.2904    9.2151   1.3374
 03F  HAB   H  HCH2  0   0.271   0.4298    1.3403  -0.3318
 03F  HABA  H  HCH2  0   0.250   0.3115    3.0747  -0.2083
 03F  HAC   H  HCH2  0   0.221   1.1683    2.9633   2.1559
 03F  HACA  H  HCH2  0   0.222   1.2980    1.2227   2.0192
 03F  HAD   H  HCH2  0   0.211   2.9017    1.5018   0.1106
 03F  HADA  H  HCH2  0   0.211   2.7766    3.2405   0.2645
 03F  HAE   H  HCH2  0   0.209   3.6608    3.0844   2.6116
 03F  HAEA  H  HCH2  0   0.209   3.8111    1.3499   2.4305
 03F  HAF   H  HCH2  0   0.209   5.4082    1.7062   0.5205
 03F  HAFA  H  HCH2  0   0.209   5.2662    3.4376   0.7385
 03F  HAG   H  HCH2  0   0.212   6.1444    3.1906   3.0875
 03F  HAGA  H  HCH2  0   0.215   6.3301    1.4701   2.8221
 03F  HAH   H  HCH2  0   0.229   7.9237    1.9466   0.9364
 03F  HAHA  H  HCH2  0   0.227   7.7354    3.6618   1.2319
 03F  HAI   H  H     0   0.226   8.7030    3.3958   3.5472
 03F  HAJ   H  H     0   0.227  10.4987    1.9074   3.6982
 03F  HAK   H  HCH2  0   0.227  10.2340   -0.2508   2.4412
 03F  HAKA  H  HCH2  0   0.228   9.4234    0.5769   1.1276
 03F  HAL   H  HCH2  0   0.215  11.5112    1.9156   0.7143
 03F  HALA  H  HCH2  0   0.212  12.3100    1.0562   2.0140
 03F  HAM   H  HCH2  0   0.208  11.9564   -1.1074   0.7778
 03F  HAMA  H  HCH2  0   0.208  11.1883   -0.2224  -0.5237
 03F  HAN   H  HCH2  0   0.206  13.3069    1.0886  -0.8621
 03F  HN2   H  HNH1  0   0.392  -1.8424    2.7296  -0.8255
 03F  HANA  H  HCH2  0   0.207  14.0723    0.1599   0.4085
 03F  HAO   H  HCH2  0   0.206  13.7013   -1.9410  -0.9143
 03F  HAOA  H  HCH2  0   0.206  12.9445   -1.0010  -2.1825
 03F  HO3   H  HOH1  0   0.448  -5.9327    1.1482  -0.0080
 03F  HAP   H  HCH2  0   0.205  15.0753    0.2899  -2.4859
 03F  HAPA  H  HCH2  0   0.206  15.8315   -0.6748  -1.2370
 03F  HAQ   H  HCH2  0   0.210  15.4496   -2.7385  -2.6046
 03F  HAQA  H  HCH2  0   0.210  14.6978   -1.7707  -3.8520
 03F  HAR   H  HCH3  0   0.215  16.8516   -0.5009  -4.1665
 03F  HARA  H  HCH3  0   0.216  17.6091   -1.4939  -2.9258
 03F  O5A   O  OH1   0  -0.669  -6.6367    7.3903   2.2684

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
 03F  H1A   C1    single  0.970  0.020  1.090
 03F  C2    C1    single  1.522  0.020  1.522
 03F  C1    H1    single  0.970  0.020  1.090
 03F  C1    O1A   single  1.415  0.020  1.415
 03F  C3    C2    single  1.546  0.020  1.546
 03F  H2    C2    single  0.970  0.020  1.090
 03F  C2    N2    single  1.445  0.020  1.445
 03F  N2    CAA   single  1.349  0.020  1.349
 03F  N2    HN2   single  0.860  0.020  1.020
 03F  O3    C3    single  1.403  0.020  1.403
 03F  C4    C3    single  1.504  0.020  1.504
 03F  C3    H3    single  0.970  0.020  1.090
 03F  HO3   O3    single  0.850  0.020  0.980
 03F  H4    C4    single  0.930  0.020  1.080
 03F  C4    C5    double  1.329  0.020  1.329
 03F  C6    C5    single  1.496  0.020  1.496
 03F  C5    H5    single  0.930  0.020  1.080
 03F  H6A   C6    single  0.970  0.020  1.090
 03F  C7    C6    single  1.528  0.020  1.528
 03F  C6    H6    single  0.970  0.020  1.090
 03F  H7    C7    single  0.970  0.020  1.090
 03F  C8    C7    single  1.523  0.020  1.523
 03F  C7    H7A   single  0.970  0.020  1.090
 03F  H8A   C8    single  0.970  0.020  1.090
 03F  C9    C8    single  1.523  0.020  1.523
 03F  C8    H8    single  0.970  0.020  1.090
 03F  H9    C9    single  0.970  0.020  1.090
 03F  C9    C10   single  1.524  0.020  1.524
 03F  C9    H9A   single  0.970  0.020  1.090
 03F  H10   C10   single  0.970  0.020  1.090
 03F  C10   C11   single  1.523  0.020  1.523
 03F  C10   H10A  single  0.970  0.020  1.090
 03F  H11A  C11   single  0.970  0.020  1.090
 03F  C12   C11   single  1.524  0.020  1.524
 03F  C11   H11   single  0.970  0.020  1.090
 03F  H12A  C12   single  0.970  0.020  1.090
 03F  H12   C12   single  0.970  0.020  1.090
 03F  C12   C13   single  1.523  0.020  1.523
 03F  C14   C13   single  1.524  0.020  1.524
 03F  C13   H13   single  0.970  0.020  1.090
 03F  C13   H13A  single  0.970  0.020  1.090
 03F  H14   C14   single  0.970  0.020  1.090
 03F  H14A  C14   single  0.970  0.020  1.090
 03F  C14   C15   single  1.523  0.020  1.523
 03F  C16   C15   single  1.524  0.020  1.524
 03F  C15   H15A  single  0.970  0.020  1.090
 03F  C15   H15   single  0.970  0.020  1.090
 03F  H16   C16   single  0.970  0.020  1.090
 03F  H16A  C16   single  0.970  0.020  1.090
 03F  C16   C17   single  1.524  0.020  1.524
 03F  H17   C17   single  0.970  0.020  1.090
 03F  C17   C18   single  1.522  0.020  1.522
 03F  C17   H17A  single  0.970  0.020  1.090
 03F  H18A  C18   single  0.970  0.020  1.090
 03F  C18   H18B  single  0.970  0.020  1.090
 03F  C18   H18   single  0.970  0.020  1.090
 03F  O1A   C1A   single  1.375  0.020  1.375
 03F  O6A   C1A   single  1.403  0.020  1.403
 03F  C1A   H1AA  single  0.970  0.020  1.090
 03F  C1A   C2A   single  1.527  0.020  1.527
 03F  H2A   C2A   single  0.970  0.020  1.090
 03F  C2A   O2A   single  1.406  0.020  1.406
 03F  C2A   C3A   single  1.522  0.020  1.522
 03F  HO2A  O2A   single  0.850  0.020  0.980
 03F  C4A   C3A   single  1.525  0.020  1.525
 03F  C3A   H3A   single  0.970  0.020  1.090
 03F  C3A   O3A   single  1.407  0.020  1.407
 03F  HO3A  O3A   single  0.850  0.020  0.980
 03F  C5M   C4A   single  1.531  0.020  1.531
 03F  H4A   C4A   single  0.970  0.020  1.090
 03F  C4A   O4A   single  1.406  0.020  1.406
 03F  O4A   HO4A  single  0.850  0.020  0.980
 03F  HO5A  O5A   single  0.850  0.020  0.980
 03F  O5A   C6A   single  1.407  0.020  1.407
 03F  O6A   C5M   single  1.413  0.020  1.413
 03F  C6A   C5M   single  1.514  0.020  1.514
 03F  C5M   H5M   single  0.970  0.020  1.090
 03F  H6AA  C6A   single  0.970  0.020  1.090
 03F  C6A   H6AB  single  0.970  0.020  1.090
 03F  OAA   CAA   double  1.222  0.020  1.222
 03F  CAA   CAB   single  1.514  0.020  1.514
 03F  CAC   CAB   single  1.520  0.020  1.520
 03F  CAB   HAB   single  0.970  0.020  1.090
 03F  CAB   HABA  single  0.970  0.020  1.090
 03F  HACA  CAC   single  0.970  0.020  1.090
 03F  HAC   CAC   single  0.970  0.020  1.090
 03F  CAC   CAD   single  1.524  0.020  1.524
 03F  CAE   CAD   single  1.523  0.020  1.523
 03F  CAD   HAD   single  0.970  0.020  1.090
 03F  CAD   HADA  single  0.970  0.020  1.090
 03F  HAEA  CAE   single  0.970  0.020  1.090
 03F  HAE   CAE   single  0.970  0.020  1.090
 03F  CAE   CAF   single  1.524  0.020  1.524
 03F  CAG   CAF   single  1.523  0.020  1.523
 03F  CAF   HAF   single  0.970  0.020  1.090
 03F  CAF   HAFA  single  0.970  0.020  1.090
 03F  HAG   CAG   single  0.970  0.020  1.090
 03F  HAGA  CAG   single  0.970  0.020  1.090
 03F  CAG   CAH   single  1.530  0.020  1.530
 03F  CAI   CAH   single  1.497  0.020  1.497
 03F  CAH   HAHA  single  0.970  0.020  1.090
 03F  CAH   HAH   single  0.970  0.020  1.090
 03F  HAI   CAI   single  0.930  0.020  1.080
 03F  CAI   CAJ   double  1.333  0.020  1.333
 03F  HAJ   CAJ   single  0.930  0.020  1.080
 03F  CAJ   CAK   single  1.497  0.020  1.497
 03F  CAK   HAK   single  0.970  0.020  1.090
 03F  CAK   HAKA  single  0.970  0.020  1.090
 03F  CAK   CAL   single  1.530  0.020  1.530
 03F  HAL   CAL   single  0.970  0.020  1.090
 03F  CAL   HALA  single  0.970  0.020  1.090
 03F  CAL   CAM   single  1.523  0.020  1.523
 03F  HAMA  CAM   single  0.970  0.020  1.090
 03F  CAM   HAM   single  0.970  0.020  1.090
 03F  CAM   CAN   single  1.524  0.020  1.524
 03F  HAN   CAN   single  0.970  0.020  1.090
 03F  CAN   HANA  single  0.970  0.020  1.090
 03F  CAN   CAO   single  1.523  0.020  1.523
 03F  CAO   HAOA  single  0.970  0.020  1.090
 03F  CAO   HAO   single  0.970  0.020  1.090
 03F  CAO   CAP   single  1.524  0.020  1.524
 03F  HAP   CAP   single  0.970  0.020  1.090
 03F  CAP   HAPA  single  0.970  0.020  1.090
 03F  CAP   CAQ   single  1.524  0.020  1.524
 03F  HAQA  CAQ   single  0.970  0.020  1.090
 03F  CAQ   HAQ   single  0.970  0.020  1.090
 03F  CAQ   CAR   single  1.523  0.020  1.523
 03F  HARA  CAR   single  0.970  0.020  1.090
 03F  CAR   H1AR  single  0.970  0.020  1.090
 03F  CAR   HAR   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
 03F  H1A   C1   H1    107.54  3.000
 03F  H1    C1   O1A   111.22  3.000
 03F  H1A   C1   O1A   110.72  3.000
 03F  O1A   C1   C2    107.99  3.000
 03F  H1    C1   C2    110.91  3.000
 03F  H1A   C1   C2    108.44  3.000
 03F  H2    C2   C3    108.54  3.000
 03F  H2    C2   N2    107.80  3.000
 03F  C3    C2   N2    109.35  3.000
 03F  N2    C2   C1    110.42  3.000
 03F  H2    C2   C1    107.56  3.000
 03F  C3    C2   C1    113.01  3.000
 03F  HN2   N2   CAA   117.80  3.000
 03F  HN2   N2   C2    117.38  3.000
 03F  CAA   N2   C2    124.57  3.000
 03F  H3    C3   C4    108.04  3.000
 03F  H3    C3   O3    105.42  3.000
 03F  C4    C3   O3    113.26  3.000
 03F  H3    C3   C2    107.66  3.000
 03F  C4    C3   C2    111.00  3.000
 03F  O3    C3   C2    111.11  3.000
 03F  HO3   O3   C3    108.46  3.000
 03F  H4    C4   C5    119.03  3.000
 03F  C5    C4   C3    125.24  3.000
 03F  H4    C4   C3    115.71  3.000
 03F  H5    C5   C6    115.49  3.000
 03F  H5    C5   C4    119.85  3.000
 03F  C6    C5   C4    124.65  3.000
 03F  H6A   C6   H6    106.41  3.000
 03F  H6    C6   C7    108.27  3.000
 03F  H6A   C6   C7    109.98  3.000
 03F  H6    C6   C5    108.63  3.000
 03F  C7    C6   C5    113.07  3.000
 03F  H6A   C6   C5    110.24  3.000
 03F  H7A   C7   H7    106.25  3.000
 03F  H7A   C7   C8    109.37  3.000
 03F  H7    C7   C8    109.77  3.000
 03F  H7A   C7   C6    109.18  3.000
 03F  C8    C7   C6    112.45  3.000
 03F  H7    C7   C6    109.62  3.000
 03F  H8A   C8   H8    106.01  3.000
 03F  H8    C8   C9    109.17  3.000
 03F  H8A   C8   C9    109.45  3.000
 03F  H8    C8   C7    108.97  3.000
 03F  C9    C8   C7    113.57  3.000
 03F  H8A   C8   C7    109.39  3.000
 03F  H9A   C9   H9    106.08  3.000
 03F  H9A   C9   C10   109.30  3.000
 03F  H9    C9   C10   109.41  3.000
 03F  H9A   C9   C8    109.24  3.000
 03F  C10   C9   C8    112.90  3.000
 03F  H9    C9   C8    109.68  3.000
 03F  H10A  C10  H10   105.97  3.000
 03F  H10A  C10  C11   109.38  3.000
 03F  H10   C10  C11   109.23  3.000
 03F  H10A  C10  C9    109.31  3.000
 03F  C11   C10  C9    113.56  3.000
 03F  H10   C10  C9    109.10  3.000
 03F  H11A  C11  H11   106.03  3.000
 03F  H11   C11  C12   109.35  3.000
 03F  H11A  C11  C12   109.31  3.000
 03F  H11   C11  C10   109.54  3.000
 03F  C12   C11  C10   113.07  3.000
 03F  H11A  C11  C10   109.30  3.000
 03F  H12A  C12  H12   105.97  3.000
 03F  H12   C12  C13   109.29  3.000
 03F  H12A  C12  C13   109.35  3.000
 03F  C13   C12  C11   113.49  3.000
 03F  H12   C12  C11   109.18  3.000
 03F  H12A  C12  C11   109.29  3.000
 03F  H13A  C13  H13   106.01  3.000
 03F  H13A  C13  C14   109.31  3.000
 03F  H13   C13  C14   109.32  3.000
 03F  H13A  C13  C12   109.33  3.000
 03F  H13   C13  C12   109.47  3.000
 03F  C14   C13  C12   113.16  3.000
 03F  H14A  C14  H14   105.97  3.000
 03F  H14A  C14  C15   109.35  3.000
 03F  H14   C14  C15   109.32  3.000
 03F  C15   C14  C13   113.42  3.000
 03F  H14A  C14  C13   109.29  3.000
 03F  H14   C14  C13   109.22  3.000
 03F  H15A  C15  H15   105.99  3.000
 03F  H15   C15  C16   109.31  3.000
 03F  H15A  C15  C16   109.31  3.000
 03F  H15   C15  C14   109.42  3.000
 03F  H15A  C15  C14   109.33  3.000
 03F  C16   C15  C14   113.22  3.000
 03F  H16A  C16  H16   105.96  3.000
 03F  H16A  C16  C17   109.31  3.000
 03F  H16   C16  C17   109.30  3.000
 03F  C17   C16  C15   113.41  3.000
 03F  H16A  C16  C15   109.32  3.000
 03F  H16   C16  C15   109.28  3.000
 03F  H17A  C17  H17   106.01  3.000
 03F  H17A  C17  C18   109.58  3.000
 03F  H17   C17  C18   109.57  3.000
 03F  H17A  C17  C16   109.26  3.000
 03F  C18   C17  C16   112.88  3.000
 03F  H17   C17  C16   109.30  3.000
 03F  H18B  C18  H18A  107.47  3.000
 03F  H18B  C18  H18   107.63  3.000
 03F  H18A  C18  H18   107.64  3.000
 03F  H18   C18  C17   111.67  3.000
 03F  H18B  C18  C17   111.12  3.000
 03F  H18A  C18  C17   111.11  3.000
 03F  H1AA  C1A  O6A   109.47  3.000
 03F  H1AA  C1A  C2A   109.47  3.000
 03F  O6A   C1A  C2A   109.85  3.000
 03F  C2A   C1A  O1A   108.39  3.000
 03F  H1AA  C1A  O1A   110.92  3.000
 03F  O6A   C1A  O1A   108.72  3.000
 03F  C1A   O1A  C1    116.45  3.000
 03F  H2A   C2A  C3A   108.94  3.000
 03F  C3A   C2A  O2A   107.84  3.000
 03F  H2A   C2A  O2A   111.51  3.000
 03F  C3A   C2A  C1A   108.63  3.000
 03F  O2A   C2A  C1A   111.77  3.000
 03F  H2A   C2A  C1A   108.09  3.000
 03F  HO2A  O2A  C2A   108.55  3.000
 03F  H3A   C3A  C4A   107.85  3.000
 03F  H3A   C3A  O3A   110.72  3.000
 03F  C4A   C3A  O3A   107.39  3.000
 03F  O3A   C3A  C2A   112.20  3.000
 03F  H3A   C3A  C2A   108.13  3.000
 03F  C4A   C3A  C2A   110.47  3.000
 03F  HO3A  O3A  C3A   108.67  3.000
 03F  H4A   C4A  C5M   108.12  3.000
 03F  H4A   C4A  O4A   111.07  3.000
 03F  C5M   C4A  O4A   108.25  3.000
 03F  O4A   C4A  C3A   111.34  3.000
 03F  H4A   C4A  C3A   108.26  3.000
 03F  C5M   C4A  C3A   109.75  3.000
 03F  HO4A  O4A  C4A   108.08  3.000
 03F  H5M   C5M  O6A   110.02  3.000
 03F  H5M   C5M  C6A   109.12  3.000
 03F  O6A   C5M  C6A   107.93  3.000
 03F  H5M   C5M  C4A   108.45  3.000
 03F  C6A   C5M  C4A   111.87  3.000
 03F  O6A   C5M  C4A   109.43  3.000
 03F  H6AB  C6A  H6AA  107.10  3.000
 03F  H6AB  C6A  C5M   108.44  3.000
 03F  H6AA  C6A  C5M   108.80  3.000
 03F  H6AB  C6A  O5A   111.67  3.000
 03F  H6AA  C6A  O5A   111.88  3.000
 03F  C5M   C6A  O5A   108.85  3.000
 03F  C5M   O6A  C1A   113.24  3.000
 03F  CAB   CAA  OAA   122.95  3.000
 03F  CAB   CAA  N2    114.11  3.000
 03F  OAA   CAA  N2    122.92  3.000
 03F  HABA  CAB  HAB   105.46  3.000
 03F  HABA  CAB  CAC   110.05  3.000
 03F  HAB   CAB  CAC   109.93  3.000
 03F  HABA  CAB  CAA   109.34  3.000
 03F  HAB   CAB  CAA   107.50  3.000
 03F  CAC   CAB  CAA   114.17  3.000
 03F  HACA  CAC  HAC   106.38  3.000
 03F  HAC   CAC  CAD   109.28  3.000
 03F  HACA  CAC  CAD   109.53  3.000
 03F  CAD   CAC  CAB   111.77  3.000
 03F  HAC   CAC  CAB   109.84  3.000
 03F  HACA  CAC  CAB   109.90  3.000
 03F  HADA  CAD  HAD   105.99  3.000
 03F  HADA  CAD  CAE   109.38  3.000
 03F  HAD   CAD  CAE   109.40  3.000
 03F  HADA  CAD  CAC   109.44  3.000
 03F  HAD   CAD  CAC   109.37  3.000
 03F  CAE   CAD  CAC   113.02  3.000
 03F  HAEA  CAE  HAE   106.04  3.000
 03F  HAE   CAE  CAF   109.15  3.000
 03F  HAEA  CAE  CAF   109.45  3.000
 03F  CAF   CAE  CAD   113.19  3.000
 03F  HAE   CAE  CAD   109.39  3.000
 03F  HAEA  CAE  CAD   109.36  3.000
 03F  HAFA  CAF  HAF   106.07  3.000
 03F  HAFA  CAF  CAG   109.48  3.000
 03F  HAF   CAF  CAG   109.38  3.000
 03F  HAFA  CAF  CAE   109.28  3.000
 03F  HAF   CAF  CAE   109.41  3.000
 03F  CAG   CAF  CAE   112.98  3.000
 03F  HAGA  CAG  HAG   106.16  3.000
 03F  HAGA  CAG  CAH   109.18  3.000
 03F  HAG   CAG  CAH   109.22  3.000
 03F  CAH   CAG  CAF   113.10  3.000
 03F  HAGA  CAG  CAF   109.50  3.000
 03F  HAG   CAG  CAF   109.44  3.000
 03F  HAHA  CAH  HAH   106.31  3.000
 03F  HAH   CAH  CAI   111.05  3.000
 03F  HAHA  CAH  CAI   109.21  3.000
 03F  HAH   CAH  CAG   109.53  3.000
 03F  HAHA  CAH  CAG   108.58  3.000
 03F  CAI   CAH  CAG   111.97  3.000
 03F  HAI   CAI  CAJ   117.49  3.000
 03F  CAJ   CAI  CAH   127.55  3.000
 03F  HAI   CAI  CAH   114.94  3.000
 03F  HAJ   CAJ  CAK   114.76  3.000
 03F  CAK   CAJ  CAI   127.67  3.000
 03F  HAJ   CAJ  CAI   117.54  3.000
 03F  HAKA  CAK  HAK   106.32  3.000
 03F  HAKA  CAK  CAL   109.44  3.000
 03F  HAK   CAK  CAL   108.64  3.000
 03F  CAL   CAK  CAJ   111.76  3.000
 03F  HAKA  CAK  CAJ   111.29  3.000
 03F  HAK   CAK  CAJ   109.20  3.000
 03F  HALA  CAL  HAL   106.16  3.000
 03F  HALA  CAL  CAM   109.52  3.000
 03F  HAL   CAL  CAM   109.36  3.000
 03F  CAM   CAL  CAK   113.15  3.000
 03F  HALA  CAL  CAK   109.30  3.000
 03F  HAL   CAL  CAK   109.11  3.000
 03F  HAMA  CAM  HAM   106.11  3.000
 03F  HAM   CAM  CAN   109.47  3.000
 03F  HAMA  CAM  CAN   109.36  3.000
 03F  CAN   CAM  CAL   112.91  3.000
 03F  HAM   CAM  CAL   109.55  3.000
 03F  HAMA  CAM  CAL   109.22  3.000
 03F  HANA  CAN  HAN   105.99  3.000
 03F  HANA  CAN  CAO   109.39  3.000
 03F  HAN   CAN  CAO   109.21  3.000
 03F  CAO   CAN  CAM   113.46  3.000
 03F  HANA  CAN  CAM   109.31  3.000
 03F  HAN   CAN  CAM   109.22  3.000
 03F  HAOA  CAO  HAO   106.03  3.000
 03F  HAO   CAO  CAP   109.37  3.000
 03F  HAOA  CAO  CAP   109.30  3.000
 03F  CAP   CAO  CAN   113.12  3.000
 03F  HAO   CAO  CAN   109.50  3.000
 03F  HAOA  CAO  CAN   109.28  3.000
 03F  HAPA  CAP  HAP   105.95  3.000
 03F  HAPA  CAP  CAQ   109.30  3.000
 03F  HAP   CAP  CAQ   109.24  3.000
 03F  CAQ   CAP  CAO   113.45  3.000
 03F  HAPA  CAP  CAO   109.37  3.000
 03F  HAP   CAP  CAO   109.26  3.000
 03F  HAQA  CAQ  HAQ   106.03  3.000
 03F  HAQ   CAQ  CAR   109.61  3.000
 03F  HAQA  CAQ  CAR   109.54  3.000
 03F  CAR   CAQ  CAP   112.80  3.000
 03F  HAQ   CAQ  CAP   109.34  3.000
 03F  HAQA  CAQ  CAP   109.29  3.000
 03F  HARA  CAR  HAR   107.47  3.000
 03F  HAR   CAR  H1AR  107.60  3.000
 03F  HARA  CAR  H1AR  107.64  3.000
 03F  HAR   CAR  CAQ   111.07  3.000
 03F  H1AR  CAR  CAQ   111.68  3.000
 03F  HARA  CAR  CAQ   111.19  3.000
 03F  HO5A  O5A  C6A   107.88  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
 03F  CONST_01  OAA   CAA  N2   C2      0.00   0.0  0
 03F  CONST_02  CAB   CAA  N2   C2    180.00   0.0  0
 03F  CONST_03  HN2   N2   CAA  OAA   180.00   0.0  0
 03F  Var_01    H1A   C1   O1A  C1A   -33.84  30.0  2
 03F  Var_02    C6    C5   C4   C3    178.65   0.0  2
 03F  Var_03    CAK   CAJ  CAI  CAH     3.00   0.0  2
 03F  Var_04    CAC   CAB  CAA  N2    164.07  30.0  3
 03F  Var_05    C7    C6   C5   C4    127.42  30.0  2
 03F  Var_06    C8    C7   C6   C5    176.16  30.0  1
 03F  Var_07    C9    C8   C7   C6   -177.28  30.0  2
 03F  Var_08    C10   C9   C8   C7    179.30  30.0  1
 03F  Var_09    C11   C10  C9   C8   -178.60  30.0  3
 03F  Var_10    C12   C11  C10  C9    179.74  30.0  3
 03F  Var_11    C13   C12  C11  C10  -179.16  30.0  2
 03F  Var_12    C14   C13  C12  C11   179.87  30.0  3
 03F  Var_13    C15   C14  C13  C12  -179.63  30.0  2
 03F  Var_14    C16   C15  C14  C13   179.95  30.0  3
 03F  Var_15    C17   C16  C15  C14  -179.79  30.0  1
 03F  Var_16    C18   C17  C16  C15   179.97  30.0  3
 03F  Var_17    CAD   CAC  CAB  CAA   179.49  30.0  2
 03F  Var_18    CAE   CAD  CAC  CAB  -179.49  30.0  3
 03F  Var_19    CAF   CAE  CAD  CAC  -178.64  30.0  2
 03F  Var_20    CAG   CAF  CAE  CAD  -178.80  30.0  3
 03F  Var_21    CAH   CAG  CAF  CAE  -177.83  30.0  2
 03F  Var_22    CAI   CAH  CAG  CAF   179.53  30.0  3
 03F  Var_23    CAJ   CAI  CAH  CAG   117.64  30.0  2
 03F  Var_24    CAL   CAK  CAJ  CAI   115.58  30.0  3
 03F  Var_25    CAM   CAL  CAK  CAJ   179.86  30.0  3
 03F  Var_26    CAN   CAM  CAL  CAK  -179.05  30.0  3
 03F  Var_27    CAO   CAN  CAM  CAL  -177.87  30.0  3
 03F  Var_28    CAP   CAO  CAN  CAM  -179.79  30.0  3
 03F  Var_29    CAQ   CAP  CAO  CAN  -178.75  30.0  3
 03F  Var_30    CAR   CAQ  CAP  CAO  -179.98  30.0  3
 03F  Var_31    H18A  C18  C17  C16   -59.73  30.0  3
 03F  Var_32    HARA  CAR  CAQ  CAP    60.62  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
 03F  chir_01  C2   C1   C3   N2   negativ
 03F  chir_02  C3   O3   C2   C4   negativ
 03F  chir_03  C1A  O1A  O6A  C2A  positiv
 03F  chir_04  C2A  O2A  C1A  C3A  negativ
 03F  chir_05  C3A  O3A  C2A  C4A  positiv
 03F  chir_06  C4A  O4A  C3A  C5M  negativ
 03F  chir_07  C5M  O6A  C4A  C6A  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
 03F  plan-1  C2   0.020
 03F  plan-1  N2   0.020
 03F  plan-1  CAA  0.020
 03F  plan-1  OAA  0.020
 03F  plan-1  CAB  0.020
 03F  plan-1  HN2  0.020
 03F  plan-2  C3   0.020
 03F  plan-2  C4   0.020
 03F  plan-2  C5   0.020
 03F  plan-2  C6   0.020
 03F  plan-2  H4   0.020
 03F  plan-2  H5   0.020
 03F  plan-3  CAH  0.020
 03F  plan-3  CAI  0.020
 03F  plan-3  CAJ  0.020
 03F  plan-3  CAK  0.020
 03F  plan-3  HAI  0.020
 03F  plan-3  HAJ  0.020

