# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:21:18 2020
#   Inital geometry file: a 262 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyoctyl}tetracosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCC
#
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
 FEE  FEE  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyoctyl}tetracosanamide  ligand  126  49  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FEE
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
 FEE  N2    N  NH1   0  -0.643    6.0438   1.1869   0.7877
 FEE  C3    C  CH1   0   0.012    8.1636   2.2760   0.3563
 FEE  C4    C  CH1   0   0.005    9.6773   2.2719   0.6088
 FEE  C5    C  CH2   0  -0.459   10.4064   3.2848  -0.2677
 FEE  C6    C  CH2   0  -0.409   11.9219   3.2348  -0.1130
 FEE  C7    C  CH2   0  -0.408   12.6440   4.2059  -1.0388
 FEE  C8    C  CH2   0  -0.419   14.1611   4.1373  -0.9116
 FEE  C9    C  CH3   0  -0.662   14.8813   5.1068  -1.8385
 FEE  C1    C  CH2   0  -0.174    8.0288  -0.0603   1.4765
 FEE  CAX   C  CH3   0  -0.663  -24.0197  -1.5494  -1.2364
 FEE  CAW   C  CH2   0  -0.418  -22.8937  -0.8167  -0.5204
 FEE  CAV   C  CH2   0  -0.407  -21.5107  -1.2663  -0.9757
 FEE  CAU   C  CH2   0  -0.412  -20.3744  -0.5403  -0.2671
 FEE  CAT   C  CH2   0  -0.412  -18.9937  -0.9921  -0.7263
 FEE  CAS   C  CH2   0  -0.412  -17.8542  -0.2672  -0.0217
 FEE  CAR   C  CH2   0  -0.412  -16.4758  -0.7212  -0.4854
 FEE  CAQ   C  CH2   0  -0.412  -15.3324   0.0021   0.2146
 FEE  CAP   C  CH2   0  -0.412  -13.9569  -0.4550  -0.2546
 FEE  CAO   C  CH2   0  -0.412  -12.8084   0.2655   0.4398
 FEE  CAN   C  CH2   0  -0.412  -11.4369  -0.1965  -0.0362
 FEE  CAM   C  CH2   0  -0.412  -10.2812   0.5189   0.6517
 FEE  CAL   C  CH2   0  -0.412   -8.9155   0.0495   0.1668
 FEE  CAK   C  CH2   0  -0.412   -7.7496   0.7560   0.8465
 FEE  CAJ   C  CH2   0  -0.412   -6.3924   0.2746   0.3497
 FEE  CAI   C  CH2   0  -0.413   -5.2119   0.9660   1.0198
 FEE  CAH   C  CH2   0  -0.411   -3.8673   0.4656   0.5080
 FEE  CAG   C  CH2   0  -0.413   -2.6669   1.1317   1.1685
 FEE  CAF   C  CH2   0  -0.411   -1.3400   0.6029   0.6400
 FEE  CAE   C  CH2   0  -0.414   -0.1154   1.2277   1.2961
 FEE  CAD   C  CH2   0  -0.414    1.1883   0.6630   0.7479
 FEE  CAC   C  CH2   0  -0.414    2.4347   1.2210   1.4223
 FEE  CAB   C  CH2   0  -0.594    3.7026   0.6242   0.8272
 FEE  CAA   C  C     0   0.565    4.9695   0.9841   1.5702
 FEE  OAA   O  O     0  -0.510    5.0129   1.0507   2.7927
 FEE  C2    C  CH1   0  -0.118    7.3975   1.3115   1.2835
 FEE  O3    O  OH1   0  -0.664    7.8838   1.9564  -0.9912
 FEE  O4    O  OH1   0  -0.669    9.9479   2.4765   1.9829
 FEE  O1A   O  O2    0  -0.477    8.2507  -0.6439   0.2146
 FEE  C1A   C  CH1   0   0.252    8.5059  -2.0040   0.2151
 FEE  O6A   O  O2    0  -0.503    7.3545  -2.7628   0.4711
 FEE  C5M   C  CH1   0  -0.009    6.3111  -2.5769  -0.4723
 FEE  C6A   C  CH2   0  -0.160    5.1203  -3.3943  -0.0191
 FEE  O5A   O  OH1   0  -0.658    4.6492  -2.8614   1.1971
 FEE  C4A   C  CH1   0  -0.006    6.7633  -2.9396  -1.8808
 FEE  O4A   O  OH1   0  -0.675    6.9873  -4.3275  -1.9484
 FEE  C3A   C  CH1   0  -0.000    8.0244  -2.1483  -2.2261
 FEE  O3A   O  OH1   0  -0.680    8.4589  -2.5767  -3.4968
 FEE  C2A   C  CH1   0  -0.010    9.0828  -2.3734  -1.1542
 FEE  O2A   O  OH1   0  -0.664   10.2140  -1.6084  -1.4860
 FEE  HN2   H  HNH1  0   0.395    5.9428   1.0769  -0.2091
 FEE  H3    H  HCH1  0   0.224    7.7827   3.2830   0.5850
 FEE  H4    H  HCH1  0   0.241   10.0608   1.2748   0.3683
 FEE  H5    H  HCH2  0   0.225   10.1535   3.0949  -1.3142
 FEE  H5A   H  HCH2  0   0.215   10.0410   4.2951  -0.0409
 FEE  H6    H  HCH2  0   0.213   12.2007   3.4492   0.9223
 FEE  H6A   H  HCH2  0   0.208   12.2693   2.2162  -0.3199
 FEE  H7    H  HCH2  0   0.206   12.3581   4.0000  -2.0764
 FEE  H7A   H  HCH2  0   0.207   12.3082   5.2276  -0.8290
 FEE  H8    H  HCH2  0   0.210   14.4467   4.3422   0.1249
 FEE  H8A   H  HCH2  0   0.210   14.4943   3.1160  -1.1208
 FEE  H9    H  HCH3  0   0.216   14.6386   4.9079  -2.8841
 FEE  H9A   H  HCH3  0   0.216   14.5981   6.1396  -1.6270
 FEE  H9B   H  HCH3  0   0.226   15.9643   5.0335  -1.7317
 FEE  H1    H  HCH2  0   0.223    8.9704   0.0259   2.0318
 FEE  H1A   H  HCH2  0   0.232    7.3491  -0.6665   2.0862
 FEE  HAX   H  HCH3  0   0.216  -23.9618  -2.6258  -1.0637
 FEE  HAXA  H  HCH3  0   0.226  -24.9995  -1.2128  -0.8958
 FEE  HAXB  H  HCH3  0   0.216  -23.9713  -1.3882  -2.3150
 FEE  HAW   H  HCH2  0   0.210  -22.9944   0.2608  -0.6832
 FEE  HAWA  H  HCH2  0   0.210  -22.9851  -0.9686   0.5597
 FEE  HAV   H  HCH2  0   0.205  -21.4096  -2.3453  -0.8131
 FEE  HAVA  H  HCH2  0   0.205  -21.4191  -1.1152  -2.0572
 FEE  HAU   H  HCH2  0   0.206  -20.4752   0.5386  -0.4296
 FEE  HAUA  H  HCH2  0   0.206  -20.4648  -0.6921   0.8143
 FEE  HAT   H  HCH2  0   0.206  -18.8931  -2.0710  -0.5633
 FEE  HATA  H  HCH2  0   0.206  -18.9047  -0.8416  -1.8081
 FEE  HAS   H  HCH2  0   0.206  -17.9543   0.8117  -0.1843
 FEE  HASA  H  HCH2  0   0.206  -17.9415  -0.4184   1.0601
 FEE  HAR   H  HCH2  0   0.206  -16.3763  -1.8002  -0.3221
 FEE  HARA  H  HCH2  0   0.206  -16.3903  -0.5715  -1.5675
 FEE  HAQ   H  HCH2  0   0.206  -15.4311   1.0812   0.0516
 FEE  HAQA  H  HCH2  0   0.206  -15.4158  -0.1482   1.2968
 FEE  HAP   H  HCH2  0   0.206  -13.8592  -1.5342  -0.0914
 FEE  HAPA  H  HCH2  0   0.206  -13.8756  -0.3060  -1.3372
 FEE  HAO   H  HCH2  0   0.206  -12.9047   1.3448   0.2769
 FEE  HAOA  H  HCH2  0   0.206  -12.8871   0.1158   1.5224
 FEE  HAN   H  HCH2  0   0.206  -11.3424  -1.2760   0.1263
 FEE  HANA  H  HCH2  0   0.206  -11.3606  -0.0479  -1.1192
 FEE  HAM   H  HCH2  0   0.206  -10.3734   1.5986   0.4893
 FEE  HAMA  H  HCH2  0   0.206  -10.3543   0.3695   1.7348
 FEE  HAL   H  HCH2  0   0.206   -8.8266  -1.0308   0.3276
 FEE  HALA  H  HCH2  0   0.206   -8.8456   0.1981  -0.9167
 FEE  HAK   H  HCH2  0   0.206   -7.8345   1.8365   0.6854
 FEE  HAKA  H  HCH2  0   0.206   -7.8155   0.6065   1.9300
 FEE  HAJ   H  HCH2  0   0.206   -6.3133  -0.8070   0.5074
 FEE  HAJA  H  HCH2  0   0.206   -6.3302   0.4244  -0.7341
 FEE  HAI   H  HCH2  0   0.206   -5.2843   2.0477   0.8610
 FEE  HAIA  H  HCH2  0   0.206   -5.2692   0.8155   2.1036
 FEE  HAH   H  HCH2  0   0.206   -3.8047  -0.6179   0.6600
 FEE  HAHA  H  HCH2  0   0.206   -3.8134   0.6188  -0.5757
 FEE  HAG   H  HCH2  0   0.207   -2.7184   2.2152   1.0140
 FEE  HAGA  H  HCH2  0   0.206   -2.7159   0.9783   2.2523
 FEE  HAF   H  HCH2  0   0.206   -1.3049  -0.4834   0.7808
 FEE  HAFA  H  HCH2  0   0.207   -1.2916   0.7649  -0.4427
 FEE  HAE   H  HCH2  0   0.208   -0.1352   2.3137   1.1538
 FEE  HAEA  H  HCH2  0   0.208   -0.1583   1.0631   2.3785
 FEE  HAD   H  HCH2  0   0.209    1.1823  -0.4272   0.8608
 FEE  HADA  H  HCH2  0   0.211    1.2391   0.8509  -0.3302
 FEE  HAC   H  HCH2  0   0.221    2.4547   2.3106   1.3221
 FEE  HACA  H  HCH2  0   0.222    2.3945   1.0091   2.4933
 FEE  HAB   H  HCH2  0   0.268    3.6404  -0.4697   0.8573
 FEE  HABA  H  HCH2  0   0.244    3.7870   0.8910  -0.2295
 FEE  H2    H  HCH1  0   0.264    7.3496   1.7717   2.2713
 FEE  HO3   H  HOH1  0   0.457    7.7850   2.7762  -1.4819
 FEE  HO4   H  HOH1  0   0.442    9.7048   3.3815   2.2080
 FEE  H1AA  H  HCH1  0   0.226    9.2129  -2.2777   1.0118
 FEE  H5M   H  HCH1  0   0.230    6.0011  -1.5242  -0.4962
 FEE  H6AA  H  HCH2  0   0.202    4.3577  -3.3423  -0.8068
 FEE  H6AB  H  HCH2  0   0.205    5.4044  -4.4476   0.0880
 FEE  HO5A  H  HOH1  0   0.455    3.8639  -3.3535   1.4523
 FEE  H4A   H  HCH1  0   0.230    5.9644  -2.6364  -2.5751
 FEE  HO4A  H  HOH1  0   0.450    7.4049  -4.5181  -2.7954
 FEE  H3A   H  HCH1  0   0.225    7.7622  -1.0808  -2.2425
 FEE  HO3A  H  HOH1  0   0.453    9.3424  -2.2247  -3.6504
 FEE  H2A   H  HCH1  0   0.223    9.3278  -3.4430  -1.1231
 FEE  HO2A  H  HOH1  0   0.456   10.9706  -1.9448  -0.9968

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
 FEE  N2   CAA   single  1.345  0.020  1.345
 FEE  N2   C2    single  1.447  0.020  1.447
 FEE  C3   C4    single  1.535  0.020  1.535
 FEE  C3   C2    single  1.542  0.020  1.542
 FEE  C3   O3    single  1.413  0.020  1.413
 FEE  C4   C5    single  1.525  0.020  1.525
 FEE  C4   O4    single  1.415  0.020  1.415
 FEE  C5   C6    single  1.524  0.020  1.524
 FEE  C6   C7    single  1.524  0.020  1.524
 FEE  C7   C8    single  1.524  0.020  1.524
 FEE  C8   C9    single  1.522  0.020  1.522
 FEE  C1   C2    single  1.522  0.020  1.522
 FEE  C1   O1A   single  1.408  0.020  1.408
 FEE  CAX  CAW   single  1.522  0.020  1.522
 FEE  CAW  CAV   single  1.524  0.020  1.524
 FEE  CAV  CAU   single  1.523  0.020  1.523
 FEE  CAU  CAT   single  1.524  0.020  1.524
 FEE  CAT  CAS   single  1.523  0.020  1.523
 FEE  CAS  CAR   single  1.524  0.020  1.524
 FEE  CAR  CAQ   single  1.523  0.020  1.523
 FEE  CAQ  CAP   single  1.524  0.020  1.524
 FEE  CAP  CAO   single  1.523  0.020  1.523
 FEE  CAO  CAN   single  1.523  0.020  1.523
 FEE  CAN  CAM   single  1.523  0.020  1.523
 FEE  CAM  CAL   single  1.523  0.020  1.523
 FEE  CAL  CAK   single  1.523  0.020  1.523
 FEE  CAK  CAJ   single  1.523  0.020  1.523
 FEE  CAJ  CAI   single  1.523  0.020  1.523
 FEE  CAI  CAH   single  1.523  0.020  1.523
 FEE  CAH  CAG   single  1.523  0.020  1.523
 FEE  CAG  CAF   single  1.523  0.020  1.523
 FEE  CAF  CAE   single  1.523  0.020  1.523
 FEE  CAE  CAD   single  1.523  0.020  1.523
 FEE  CAD  CAC   single  1.523  0.020  1.523
 FEE  CAC  CAB   single  1.522  0.020  1.522
 FEE  CAB  CAA   single  1.512  0.020  1.512
 FEE  CAA  OAA   double  1.225  0.020  1.225
 FEE  O1A  C1A   single  1.384  0.020  1.384
 FEE  C1A  O6A   single  1.403  0.020  1.403
 FEE  C1A  C2A   single  1.531  0.020  1.531
 FEE  O6A  C5M   single  1.419  0.020  1.419
 FEE  C5M  C6A   single  1.514  0.020  1.514
 FEE  C5M  C4A   single  1.523  0.020  1.523
 FEE  C6A  O5A   single  1.409  0.020  1.409
 FEE  C4A  O4A   single  1.408  0.020  1.408
 FEE  C4A  C3A   single  1.528  0.020  1.528
 FEE  C3A  O3A   single  1.410  0.020  1.410
 FEE  C3A  C2A   single  1.523  0.020  1.523
 FEE  C2A  O2A   single  1.405  0.020  1.405
 FEE  N2   HN2   single  0.860  0.020  1.020
 FEE  C3   H3    single  0.970  0.020  1.090
 FEE  C4   H4    single  0.970  0.020  1.090
 FEE  C5   H5    single  0.970  0.020  1.090
 FEE  C5   H5A   single  0.970  0.020  1.090
 FEE  C6   H6    single  0.970  0.020  1.090
 FEE  C6   H6A   single  0.970  0.020  1.090
 FEE  C7   H7    single  0.970  0.020  1.090
 FEE  C7   H7A   single  0.970  0.020  1.090
 FEE  C8   H8    single  0.970  0.020  1.090
 FEE  C8   H8A   single  0.970  0.020  1.090
 FEE  C9   H9    single  0.970  0.020  1.090
 FEE  C9   H9A   single  0.970  0.020  1.090
 FEE  C9   H9B   single  0.970  0.020  1.090
 FEE  C1   H1    single  0.970  0.020  1.090
 FEE  C1   H1A   single  0.970  0.020  1.090
 FEE  CAX  HAX   single  0.970  0.020  1.090
 FEE  CAX  HAXA  single  0.970  0.020  1.090
 FEE  CAX  HAXB  single  0.970  0.020  1.090
 FEE  CAW  HAW   single  0.970  0.020  1.090
 FEE  CAW  HAWA  single  0.970  0.020  1.090
 FEE  CAV  HAV   single  0.970  0.020  1.090
 FEE  CAV  HAVA  single  0.970  0.020  1.090
 FEE  CAU  HAU   single  0.970  0.020  1.090
 FEE  CAU  HAUA  single  0.970  0.020  1.090
 FEE  CAT  HAT   single  0.970  0.020  1.090
 FEE  CAT  HATA  single  0.970  0.020  1.090
 FEE  CAS  HAS   single  0.970  0.020  1.090
 FEE  CAS  HASA  single  0.970  0.020  1.090
 FEE  CAR  HAR   single  0.970  0.020  1.090
 FEE  CAR  HARA  single  0.970  0.020  1.090
 FEE  CAQ  HAQ   single  0.970  0.020  1.090
 FEE  CAQ  HAQA  single  0.970  0.020  1.090
 FEE  CAP  HAP   single  0.970  0.020  1.090
 FEE  CAP  HAPA  single  0.970  0.020  1.090
 FEE  CAO  HAO   single  0.970  0.020  1.090
 FEE  CAO  HAOA  single  0.970  0.020  1.090
 FEE  CAN  HAN   single  0.970  0.020  1.090
 FEE  CAN  HANA  single  0.970  0.020  1.090
 FEE  CAM  HAM   single  0.970  0.020  1.090
 FEE  CAM  HAMA  single  0.970  0.020  1.090
 FEE  CAL  HAL   single  0.970  0.020  1.090
 FEE  CAL  HALA  single  0.970  0.020  1.090
 FEE  CAK  HAK   single  0.970  0.020  1.090
 FEE  CAK  HAKA  single  0.970  0.020  1.090
 FEE  CAJ  HAJ   single  0.970  0.020  1.090
 FEE  CAJ  HAJA  single  0.970  0.020  1.090
 FEE  CAI  HAI   single  0.970  0.020  1.090
 FEE  CAI  HAIA  single  0.970  0.020  1.090
 FEE  CAH  HAH   single  0.970  0.020  1.090
 FEE  CAH  HAHA  single  0.970  0.020  1.090
 FEE  CAG  HAG   single  0.970  0.020  1.090
 FEE  CAG  HAGA  single  0.970  0.020  1.090
 FEE  CAF  HAF   single  0.970  0.020  1.090
 FEE  CAF  HAFA  single  0.970  0.020  1.090
 FEE  CAE  HAE   single  0.970  0.020  1.090
 FEE  CAE  HAEA  single  0.970  0.020  1.090
 FEE  CAD  HAD   single  0.970  0.020  1.090
 FEE  CAD  HADA  single  0.970  0.020  1.090
 FEE  CAC  HAC   single  0.970  0.020  1.090
 FEE  CAC  HACA  single  0.970  0.020  1.090
 FEE  CAB  HAB   single  0.970  0.020  1.090
 FEE  CAB  HABA  single  0.970  0.020  1.090
 FEE  C2   H2    single  0.970  0.020  1.090
 FEE  O3   HO3   single  0.850  0.020  0.980
 FEE  O4   HO4   single  0.850  0.020  0.980
 FEE  C1A  H1AA  single  0.970  0.020  1.090
 FEE  C5M  H5M   single  0.970  0.020  1.090
 FEE  C6A  H6AA  single  0.970  0.020  1.090
 FEE  C6A  H6AB  single  0.970  0.020  1.090
 FEE  O5A  HO5A  single  0.850  0.020  0.980
 FEE  C4A  H4A   single  0.970  0.020  1.090
 FEE  O4A  HO4A  single  0.850  0.020  0.980
 FEE  C3A  H3A   single  0.970  0.020  1.090
 FEE  O3A  HO3A  single  0.850  0.020  0.980
 FEE  C2A  H2A   single  0.970  0.020  1.090
 FEE  O2A  HO2A  single  0.850  0.020  0.980

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
 FEE  HN2   N2   C2    116.23  3.000
 FEE  HN2   N2   CAA   118.62  3.000
 FEE  C2    N2   CAA   124.13  3.000
 FEE  H3    C3   O3    109.68  3.000
 FEE  H3    C3   C2    105.99  3.000
 FEE  O3    C3   C2    109.49  3.000
 FEE  H3    C3   C4    108.03  3.000
 FEE  O3    C3   C4    110.59  3.000
 FEE  C2    C3   C4    112.92  3.000
 FEE  H4    C4   O4    106.14  3.000
 FEE  H4    C4   C5    108.13  3.000
 FEE  O4    C4   C5    111.75  3.000
 FEE  H4    C4   C3    108.16  3.000
 FEE  O4    C4   C3    110.36  3.000
 FEE  C5    C4   C3    112.03  3.000
 FEE  H5A   C5   H5    106.30  3.000
 FEE  H5A   C5   C6    109.88  3.000
 FEE  H5    C5   C6    108.75  3.000
 FEE  H5A   C5   C4    109.47  3.000
 FEE  H5    C5   C4    108.92  3.000
 FEE  C6    C5   C4    113.28  3.000
 FEE  H6A   C6   H6    106.27  3.000
 FEE  H6A   C6   C7    109.11  3.000
 FEE  H6    C6   C7    109.24  3.000
 FEE  H6A   C6   C5    109.05  3.000
 FEE  H6    C6   C5    110.07  3.000
 FEE  C7    C6   C5    112.87  3.000
 FEE  H7A   C7   H7    106.06  3.000
 FEE  H7A   C7   C8    109.33  3.000
 FEE  H7    C7   C8    109.29  3.000
 FEE  H7A   C7   C6    109.43  3.000
 FEE  H7    C7   C6    109.39  3.000
 FEE  C8    C7   C6    113.10  3.000
 FEE  H8A   C8   H8    106.04  3.000
 FEE  H8A   C8   C9    109.50  3.000
 FEE  H8    C8   C9    109.51  3.000
 FEE  H8A   C8   C7    109.22  3.000
 FEE  H8    C8   C7    109.30  3.000
 FEE  C9    C8   C7    113.04  3.000
 FEE  H9B   C9   H9A   107.59  3.000
 FEE  H9B   C9   H9    107.60  3.000
 FEE  H9A   C9   H9    107.48  3.000
 FEE  H9B   C9   C8    111.55  3.000
 FEE  H9A   C9   C8    111.21  3.000
 FEE  H9    C9   C8    111.22  3.000
 FEE  H1A   C1   H1    107.12  3.000
 FEE  H1A   C1   O1A   111.54  3.000
 FEE  H1    C1   O1A   110.56  3.000
 FEE  H1A   C1   C2    108.16  3.000
 FEE  H1    C1   C2    110.45  3.000
 FEE  O1A   C1   C2    108.98  3.000
 FEE  HAXB  CAX  HAXA  107.63  3.000
 FEE  HAXB  CAX  HAX   107.42  3.000
 FEE  HAXA  CAX  HAX   107.62  3.000
 FEE  HAXB  CAX  CAW   111.15  3.000
 FEE  HAXA  CAX  CAW   111.66  3.000
 FEE  HAX   CAX  CAW   111.15  3.000
 FEE  HAWA  CAW  HAW   106.00  3.000
 FEE  HAWA  CAW  CAV   109.25  3.000
 FEE  HAW   CAW  CAV   109.24  3.000
 FEE  HAWA  CAW  CAX   109.61  3.000
 FEE  HAW   CAW  CAX   109.62  3.000
 FEE  CAV   CAW  CAX   112.88  3.000
 FEE  HAVA  CAV  HAV   105.93  3.000
 FEE  HAVA  CAV  CAU   109.34  3.000
 FEE  HAV   CAV  CAU   109.36  3.000
 FEE  HAVA  CAV  CAW   109.27  3.000
 FEE  HAV   CAV  CAW   109.26  3.000
 FEE  CAU   CAV  CAW   113.42  3.000
 FEE  HAUA  CAU  HAU   105.97  3.000
 FEE  HAUA  CAU  CAT   109.34  3.000
 FEE  HAU   CAU  CAT   109.31  3.000
 FEE  HAUA  CAU  CAV   109.36  3.000
 FEE  HAU   CAU  CAV   109.37  3.000
 FEE  CAT   CAU  CAV   113.23  3.000
 FEE  HATA  CAT  HAT   105.94  3.000
 FEE  HATA  CAT  CAS   109.30  3.000
 FEE  HAT   CAT  CAS   109.33  3.000
 FEE  HATA  CAT  CAU   109.30  3.000
 FEE  HAT   CAT  CAU   109.29  3.000
 FEE  CAS   CAT  CAU   113.41  3.000
 FEE  HASA  CAS  HAS   105.97  3.000
 FEE  HASA  CAS  CAR   109.36  3.000
 FEE  HAS   CAS  CAR   109.32  3.000
 FEE  HASA  CAS  CAT   109.36  3.000
 FEE  HAS   CAS  CAT   109.37  3.000
 FEE  CAR   CAS  CAT   113.21  3.000
 FEE  HARA  CAR  HAR   105.94  3.000
 FEE  HARA  CAR  CAQ   109.29  3.000
 FEE  HAR   CAR  CAQ   109.33  3.000
 FEE  HARA  CAR  CAS   109.29  3.000
 FEE  HAR   CAR  CAS   109.28  3.000
 FEE  CAQ   CAR  CAS   113.44  3.000
 FEE  HAQA  CAQ  HAQ   105.97  3.000
 FEE  HAQA  CAQ  CAP   109.37  3.000
 FEE  HAQ   CAQ  CAP   109.33  3.000
 FEE  HAQA  CAQ  CAR   109.36  3.000
 FEE  HAQ   CAQ  CAR   109.37  3.000
 FEE  CAP   CAQ  CAR   113.19  3.000
 FEE  HAPA  CAP  HAP   105.92  3.000
 FEE  HAPA  CAP  CAO   109.28  3.000
 FEE  HAP   CAP  CAO   109.31  3.000
 FEE  HAPA  CAP  CAQ   109.29  3.000
 FEE  HAP   CAP  CAQ   109.28  3.000
 FEE  CAO   CAP  CAQ   113.48  3.000
 FEE  HAOA  CAO  HAO   105.97  3.000
 FEE  HAOA  CAO  CAN   109.39  3.000
 FEE  HAO   CAO  CAN   109.35  3.000
 FEE  HAOA  CAO  CAP   109.36  3.000
 FEE  HAO   CAO  CAP   109.38  3.000
 FEE  CAN   CAO  CAP   113.14  3.000
 FEE  HANA  CAN  HAN   105.91  3.000
 FEE  HANA  CAN  CAM   109.26  3.000
 FEE  HAN   CAN  CAM   109.29  3.000
 FEE  HANA  CAN  CAO   109.29  3.000
 FEE  HAN   CAN  CAO   109.27  3.000
 FEE  CAM   CAN  CAO   113.55  3.000
 FEE  HAMA  CAM  HAM   105.97  3.000
 FEE  HAMA  CAM  CAL   109.41  3.000
 FEE  HAM   CAM  CAL   109.38  3.000
 FEE  HAMA  CAM  CAN   109.37  3.000
 FEE  HAM   CAM  CAN   109.39  3.000
 FEE  CAL   CAM  CAN   113.06  3.000
 FEE  HALA  CAL  HAL   105.88  3.000
 FEE  HALA  CAL  CAK   109.23  3.000
 FEE  HAL   CAL  CAK   109.25  3.000
 FEE  HALA  CAL  CAM   109.28  3.000
 FEE  HAL   CAL  CAM   109.26  3.000
 FEE  CAK   CAL  CAM   113.65  3.000
 FEE  HAKA  CAK  HAK   105.98  3.000
 FEE  HAKA  CAK  CAJ   109.45  3.000
 FEE  HAK   CAK  CAJ   109.43  3.000
 FEE  HAKA  CAK  CAL   109.38  3.000
 FEE  HAK   CAK  CAL   109.42  3.000
 FEE  CAJ   CAK  CAL   112.94  3.000
 FEE  HAJA  CAJ  HAJ   105.85  3.000
 FEE  HAJA  CAJ  CAI   109.21  3.000
 FEE  HAJ   CAJ  CAI   109.19  3.000
 FEE  HAJA  CAJ  CAK   109.27  3.000
 FEE  HAJ   CAJ  CAK   109.23  3.000
 FEE  CAI   CAJ  CAK   113.80  3.000
 FEE  HAIA  CAI  HAI   105.99  3.000
 FEE  HAIA  CAI  CAH   109.47  3.000
 FEE  HAI   CAI  CAH   109.51  3.000
 FEE  HAIA  CAI  CAJ   109.40  3.000
 FEE  HAI   CAI  CAJ   109.46  3.000
 FEE  CAH   CAI  CAJ   112.78  3.000
 FEE  HAHA  CAH  HAH   105.81  3.000
 FEE  HAHA  CAH  CAG   109.20  3.000
 FEE  HAH   CAH  CAG   109.10  3.000
 FEE  HAHA  CAH  CAI   109.25  3.000
 FEE  HAH   CAH  CAI   109.18  3.000
 FEE  CAG   CAH  CAI   113.97  3.000
 FEE  HAGA  CAG  HAG   106.01  3.000
 FEE  HAGA  CAG  CAF   109.49  3.000
 FEE  HAG   CAG  CAF   109.60  3.000
 FEE  HAGA  CAG  CAH   109.41  3.000
 FEE  HAG   CAG  CAH   109.53  3.000
 FEE  CAF   CAG  CAH   112.60  3.000
 FEE  HAFA  CAF  HAF   105.79  3.000
 FEE  HAFA  CAF  CAE   109.23  3.000
 FEE  HAF   CAF  CAE   108.99  3.000
 FEE  HAFA  CAF  CAG   109.27  3.000
 FEE  HAF   CAF  CAG   109.12  3.000
 FEE  CAE   CAF  CAG   114.11  3.000
 FEE  HAEA  CAE  HAE   106.05  3.000
 FEE  HAEA  CAE  CAD   109.48  3.000
 FEE  HAE   CAE  CAD   109.65  3.000
 FEE  HAEA  CAE  CAF   109.41  3.000
 FEE  HAE   CAE  CAF   109.64  3.000
 FEE  CAD   CAE  CAF   112.40  3.000
 FEE  HADA  CAD  HAD   105.80  3.000
 FEE  HADA  CAD  CAC   109.57  3.000
 FEE  HAD   CAD  CAC   108.86  3.000
 FEE  HADA  CAD  CAE   109.29  3.000
 FEE  HAD   CAD  CAE   109.09  3.000
 FEE  CAC   CAD  CAE   113.91  3.000
 FEE  HACA  CAC  HAC   106.47  3.000
 FEE  HACA  CAC  CAB   109.74  3.000
 FEE  HAC   CAC  CAB   109.83  3.000
 FEE  HACA  CAC  CAD   109.45  3.000
 FEE  HAC   CAC  CAD   109.83  3.000
 FEE  CAB   CAC  CAD   111.40  3.000
 FEE  HABA  CAB  HAB   105.93  3.000
 FEE  HABA  CAB  CAA   110.62  3.000
 FEE  HAB   CAB  CAA   105.76  3.000
 FEE  HABA  CAB  CAC   110.27  3.000
 FEE  HAB   CAB  CAC   109.46  3.000
 FEE  CAA   CAB  CAC   114.35  3.000
 FEE  OAA   CAA  CAB   122.21  3.000
 FEE  OAA   CAA  N2    122.97  3.000
 FEE  CAB   CAA  N2    114.79  3.000
 FEE  H2    C2   C1    106.47  3.000
 FEE  H2    C2   C3    107.61  3.000
 FEE  C1    C2   C3    115.72  3.000
 FEE  H2    C2   N2    107.79  3.000
 FEE  C1    C2   N2    110.72  3.000
 FEE  C3    C2   N2    108.22  3.000
 FEE  HO3   O3   C3    108.33  3.000
 FEE  HO4   O4   C4    108.32  3.000
 FEE  C1A   O1A  C1    115.86  3.000
 FEE  H1AA  C1A  C2A   110.22  3.000
 FEE  H1AA  C1A  O6A   105.12  3.000
 FEE  C2A   C1A  O6A   110.00  3.000
 FEE  H1AA  C1A  O1A   111.31  3.000
 FEE  C2A   C1A  O1A   107.84  3.000
 FEE  O6A   C1A  O1A   112.36  3.000
 FEE  C5M   O6A  C1A   114.30  3.000
 FEE  H5M   C5M  C4A   106.99  3.000
 FEE  H5M   C5M  C6A   107.59  3.000
 FEE  C4A   C5M  C6A   112.45  3.000
 FEE  H5M   C5M  O6A   110.35  3.000
 FEE  C4A   C5M  O6A   111.43  3.000
 FEE  C6A   C5M  O6A   107.98  3.000
 FEE  H6AB  C6A  H6AA  107.20  3.000
 FEE  H6AB  C6A  O5A   111.46  3.000
 FEE  H6AA  C6A  O5A   111.68  3.000
 FEE  H6AB  C6A  C5M   110.13  3.000
 FEE  H6AA  C6A  C5M   107.82  3.000
 FEE  O5A   C6A  C5M   108.49  3.000
 FEE  HO5A  O5A  C6A   107.98  3.000
 FEE  H4A   C4A  C3A   108.28  3.000
 FEE  H4A   C4A  O4A   110.90  3.000
 FEE  C3A   C4A  O4A   111.62  3.000
 FEE  H4A   C4A  C5M   107.58  3.000
 FEE  C3A   C4A  C5M   109.31  3.000
 FEE  O4A   C4A  C5M   109.05  3.000
 FEE  HO4A  O4A  C4A   107.83  3.000
 FEE  H3A   C3A  C2A   108.64  3.000
 FEE  H3A   C3A  O3A   110.81  3.000
 FEE  C2A   C3A  O3A   112.04  3.000
 FEE  H3A   C3A  C4A   108.02  3.000
 FEE  C2A   C3A  C4A   109.74  3.000
 FEE  O3A   C3A  C4A   107.50  3.000
 FEE  HO3A  O3A  C3A   108.39  3.000
 FEE  H2A   C2A  O2A   110.94  3.000
 FEE  H2A   C2A  C3A   108.61  3.000
 FEE  O2A   C2A  C3A   108.23  3.000
 FEE  H2A   C2A  C1A   107.09  3.000
 FEE  O2A   C2A  C1A   112.52  3.000
 FEE  C3A   C2A  C1A   109.39  3.000
 FEE  HO2A  O2A  C2A   108.83  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
 FEE  CONST_01  C2   N2   CAA  CAB   180.00   0.0  0
 FEE  CONST_02  C2   N2   CAA  OAA     0.00   0.0  0
 FEE  CONST_03  HN2  N2   CAA  CAB     0.00   0.0  0
 FEE  Var_01    H1   C1   O1A  C1A    73.84  30.0  1
 FEE  Var_02    CAC  CAB  CAA  N2   -143.04  30.0  2
 FEE  Var_03    C7   C6   C5   C4    177.38  30.0  3
 FEE  Var_04    C8   C7   C6   C5   -178.67  30.0  3
 FEE  Var_05    C9   C8   C7   C6    179.92  30.0  3
 FEE  Var_06    CAU  CAV  CAW  CAX   179.98  30.0  3
 FEE  Var_07    CAT  CAU  CAV  CAW  -179.95  30.0  3
 FEE  Var_08    CAS  CAT  CAU  CAV   179.92  30.0  3
 FEE  Var_09    CAR  CAS  CAT  CAU  -179.93  30.0  3
 FEE  Var_10    CAQ  CAR  CAS  CAT   179.91  30.0  3
 FEE  Var_11    CAP  CAQ  CAR  CAS  -179.93  30.0  3
 FEE  Var_12    CAO  CAP  CAQ  CAR   179.92  30.0  3
 FEE  Var_13    CAN  CAO  CAP  CAQ  -179.94  30.0  3
 FEE  Var_14    CAM  CAN  CAO  CAP   179.96  30.0  3
 FEE  Var_15    CAL  CAM  CAN  CAO  -179.95  30.0  3
 FEE  Var_16    CAK  CAL  CAM  CAN  -179.98  30.0  3
 FEE  Var_17    CAJ  CAK  CAL  CAM  -180.00  30.0  3
 FEE  Var_18    CAI  CAJ  CAK  CAL  -179.84  30.0  3
 FEE  Var_19    CAH  CAI  CAJ  CAK   179.89  30.0  3
 FEE  Var_20    CAG  CAH  CAI  CAJ  -179.54  30.0  3
 FEE  Var_21    CAF  CAG  CAH  CAI   179.66  30.0  3
 FEE  Var_22    CAE  CAF  CAG  CAH  -178.92  30.0  3
 FEE  Var_23    CAD  CAE  CAF  CAG   179.51  30.0  3
 FEE  Var_24    CAC  CAD  CAE  CAF  -177.53  30.0  3
 FEE  Var_25    CAB  CAC  CAD  CAE  -179.73  30.0  3
 FEE  Var_26    CAA  CAB  CAC  CAD  -171.99  30.0  3
 FEE  Var_27    H9   C9   C8   C7    -59.54  30.0  3
 FEE  Var_28    HAX  CAX  CAW  CAV    59.81  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
 FEE  chir_01  C3   C4   C2   O3   positiv
 FEE  chir_02  C4   O4   C3   C5   negativ
 FEE  chir_03  C2   N2   C3   C1   positiv
 FEE  chir_04  C1A  O1A  O6A  C2A  negativ
 FEE  chir_05  C5M  O6A  C6A  C4A  positiv
 FEE  chir_06  C4A  O4A  C5M  C3A  negativ
 FEE  chir_07  C3A  O3A  C2A  C4A  positiv
 FEE  chir_08  C2A  O2A  C3A  C1A  positiv

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
 FEE  plan-1  N2   0.020
 FEE  plan-1  CAB  0.020
 FEE  plan-1  CAA  0.020
 FEE  plan-1  OAA  0.020
 FEE  plan-1  C2   0.020
 FEE  plan-1  HN2  0.020

