# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:48:38 2022
#   Inital geometry file: a 410 line input string
#   Ligand name: N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
#
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
 LGN  LGN  N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide  ligand  198  81  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGN
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
 LGN  C1    C  CH1   0   0.301  -3.8537   -2.5435  -0.2661
 LGN  O1    O  O2    0  -0.499  -4.9339   -3.3991  -0.2779
 LGN  C2    C  CH1   0  -0.035  -3.4806   -2.1210  -1.6819
 LGN  O2    O  OH1   0  -0.670  -3.1327   -3.2314  -2.4844
 LGN  C3    C  CH1   0   0.009  -2.2598   -1.2095  -1.5998
 LGN  O3    O  OH1   0  -0.646  -1.8958   -0.7129  -2.8539
 LGN  C4    C  CH1   0   0.015  -2.5211   -0.0397  -0.6584
 LGN  O4    O  O2    0  -0.505  -1.2978    0.6286  -0.4167
 LGN  C5    C  CH1   0  -0.016  -3.0806   -0.5475   0.6814
 LGN  O5    O  O2    0  -0.488  -4.1909   -1.3938   0.4634
 LGN  C6    C  CH2   0  -0.166  -3.5413    0.5811   1.5798
 LGN  O6    O  OH1   0  -0.668  -3.9493    0.0355   2.8106
 LGN  CAA   C  CH3   0  -0.663  -1.6854  -24.5791   0.7410
 LGN  CAB   C  CH2   0  -0.418  -2.2167  -23.2490   1.2574
 LGN  CAC   C  CH2   0  -0.406  -2.1859  -22.1477   0.2045
 LGN  CAD   C  CH2   0  -0.411  -2.7160  -20.8125   0.7115
 LGN  CAE   C  CH2   0  -0.411  -2.6839  -19.7103  -0.3401
 LGN  CAF   C  CH2   0  -0.411  -3.2166  -18.3772   0.1699
 LGN  CAG   C  CH2   0  -0.411  -3.1848  -17.2711  -0.8776
 LGN  CAH   C  CH2   0  -0.411  -3.7210  -15.9414  -0.3625
 LGN  CAI   C  CH2   0  -0.411  -3.6907  -14.8303  -1.4048
 LGN  CAJ   C  CH2   0  -0.412  -4.2312  -13.5050  -0.8828
 LGN  CAK   C  CH2   0  -0.414  -4.2029  -12.3885  -1.9192
 LGN  CAL   C  CH2   0  -0.414  -4.7475  -11.0693  -1.3870
 LGN  CAM   C  CH2   0  -0.479  -4.7123   -9.9452  -2.4231
 LGN  CAP   C  CH1   0   0.009  -5.1869   -6.2720  -1.1552
 LGN  OAQ   O  OH1   0  -0.655  -6.5327   -6.3714  -0.7735
 LGN  CAR   C  CH1   0  -0.147  -4.3150   -5.7430   0.0061
 LGN  NAS   N  NH1   0  -0.657  -2.9710   -5.5096  -0.4727
 LGN  CAT   C  C     0   0.525  -1.8416   -5.8383   0.1866
 LGN  OAU   O  O     0  -0.495  -1.8265   -6.4978   1.2162
 LGN  CAV   C  CH2   0  -0.568  -0.5832   -5.2595  -0.4218
 LGN  CAW   C  CH2   0  -0.434  -0.0650   -4.0957   0.4339
 LGN  CAX   C  CH2   0  -0.436   0.8958   -3.1880  -0.3223
 LGN  CAY   C  CH2   0  -0.418   1.3214   -1.9717   0.4898
 LGN  CAZ   C  CH2   0  -0.413   2.1321   -0.9689  -0.3234
 LGN  CBA   C  CH2   0  -0.425   2.8179    0.0883   0.5307
 LGN  CBB   C  CH2   0  -0.422   3.6233    1.0914  -0.2863
 LGN  CBC   C  CH2   0  -0.415   4.4275    2.0594   0.5718
 LGN  CBD   C  CH2   0  -0.421   5.2654    3.0340  -0.2468
 LGN  CBE   C  CH2   0  -0.425   6.2294    3.8565   0.5993
 LGN  CBF   C  CH2   0  -0.420   7.0564    4.8403  -0.2184
 LGN  CBG   C  CH2   0  -0.413   7.9900    5.6956   0.6300
 LGN  CBH   C  CH2   0  -0.412   8.8741    6.6212  -0.1967
 LGN  CBI   C  CH2   0  -0.412   9.8100    7.4763   0.6494
 LGN  CBJ   C  CH2   0  -0.412  10.7363    8.3560  -0.1819
 LGN  CBK   C  CH2   0  -0.412  11.6850    9.1996   0.6615
 LGN  CBL   C  CH2   0  -0.412  12.6374   10.0488  -0.1718
 LGN  CBM   C  CH2   0  -0.412  13.5970   10.8811   0.6704
 LGN  CBN   C  CH2   0  -0.412  14.5633   11.7137  -0.1635
 LGN  CBO   C  CH2   0  -0.412  15.5289   12.5392   0.6784
 LGN  CBP   C  CH2   0  -0.411  16.5014   13.3647  -0.1554
 LGN  CBQ   C  CH2   0  -0.411  17.4679   14.1890   0.6867
 LGN  CBR   C  CH2   0  -0.406  18.4418   15.0130  -0.1467
 LGN  CBS   C  CH2   0  -0.419  19.4042   15.8428   0.6951
 LGN  CBT   C  CH3   0  -0.663  20.3726   16.6629  -0.1466
 LGN  CBU   C  CH2   0  -0.203  -4.8877   -4.4770   0.6453
 LGN  CBX   C  CH1   0   0.240   0.9311    5.9892   0.8835
 LGN  OBY   O  O2    0  -0.494   0.5888    6.1551   2.2252
 LGN  CBZ   C  CH1   0  -0.001   2.2753    6.6560   0.5766
 LGN  OCA   O  OH1   0  -0.670   2.6845    6.4059  -0.7521
 LGN  CCB   C  CH1   0  -0.018   3.3463    6.1274   1.5172
 LGN  OCC   O  OH1   0  -0.674   4.5604    6.8259   1.3679
 LGN  CCD   C  CH1   0  -0.006   2.8966    6.2883   2.9671
 LGN  OCE   O  OH1   0  -0.673   2.8046    7.6443   3.3320
 LGN  CCF   C  CH1   0  -0.011   1.5339    5.6319   3.1467
 LGN  CCH   C  CH1   0   0.293  -1.2622    1.9877  -0.6550
 LGN  CCI   C  CH1   0  -0.024  -0.1181    2.5906   0.1648
 LGN  OCJ   O  OH1   0  -0.649  -0.3050    2.3954   1.5414
 LGN  OCK   O  O2    0  -0.472  -1.0524    2.2079  -2.0185
 LGN  CCL   C  CH1   0  -0.016  -1.0833    3.5804  -2.3487
 LGN  CCM   C  CH2   0  -0.153  -0.9800    3.7210  -3.8523
 LGN  OCN   O  OH1   0  -0.668  -2.1643    3.2322  -4.4348
 LGN  CCO   C  CH1   0  -0.007   0.0134    4.3475  -1.6218
 LGN  OCP   O  OH1   0  -0.677   1.2711    3.9722  -2.1214
 LGN  CCQ   C  CH1   0  -0.008  -0.0853    4.0822  -0.1149
 LGN  OCR   O  O2    0  -0.497   1.0262    4.6423   0.5409
 LGN  CDA   C  CH2   0  -0.161   0.9886    5.8340   4.5446
 LGN  ODA   O  OH1   0  -0.667  -0.1438    5.0148   4.7141
 LGN  H1    H  HCH1  0   0.176  -2.9827   -3.0247   0.2097
 LGN  H2    H  HCH1  0   0.254  -4.3220   -1.5702  -2.1211
 LGN  HO2   H  HOH1  0   0.474  -3.8894   -3.4791  -3.0241
 LGN  H3    H  HCH1  0   0.205  -1.4408   -1.8015  -1.1573
 LGN  HO3   H  HOH1  0   0.448  -1.7043   -1.4655  -3.4237
 LGN  H4    H  HCH1  0   0.247  -3.2530    0.6326  -1.1269
 LGN  H5    H  HCH1  0   0.225  -2.2772   -1.1069   1.1928
 LGN  H6    H  HCH2  0   0.205  -2.7195    1.2928   1.7131
 LGN  H6A   H  HCH2  0   0.202  -4.3578    1.1216   1.0805
 LGN  HO6   H  HOH1  0   0.458  -4.1885    0.7632   3.3913
 LGN  HAA   H  HCH3  0   0.215  -0.6467  -24.4917   0.4166
 LGN  HAAA  H  HCH3  0   0.226  -1.7272  -25.3534   1.5077
 LGN  HAAB  H  HCH3  0   0.216  -2.2672  -24.9294  -0.1137
 LGN  HAB   H  HCH2  0   0.209  -3.2432  -23.3800   1.6136
 LGN  HABA  H  HCH2  0   0.210  -1.6334  -22.9326   2.1279
 LGN  HAC   H  HCH2  0   0.205  -1.1579  -22.0188  -0.1523
 LGN  HACA  H  HCH2  0   0.205  -2.7701  -22.4636  -0.6673
 LGN  HAD   H  HCH2  0   0.205  -3.7441  -20.9426   1.0672
 LGN  HADA  H  HCH2  0   0.206  -2.1325  -20.4977   1.5841
 LGN  HAE   H  HCH2  0   0.205  -1.6556  -19.5785  -0.6947
 LGN  HAEA  H  HCH2  0   0.206  -3.2666  -20.0246  -1.2133
 LGN  HAF   H  HCH2  0   0.205  -4.2451  -18.5100   0.5235
 LGN  HAFA  H  HCH2  0   0.206  -2.6350  -18.0643   1.0444
 LGN  HAG   H  HCH2  0   0.206  -2.1563  -17.1359  -1.2302
 LGN  HAGA  H  HCH2  0   0.206  -3.7658  -17.5831  -1.7529
 LGN  HAH   H  HCH2  0   0.206  -4.7496  -16.0780  -0.0107
 LGN  HAHA  H  HCH2  0   0.206  -3.1410  -15.6311   0.5140
 LGN  HAI   H  HCH2  0   0.206  -2.6621  -14.6904  -1.7553
 LGN  HAIA  H  HCH2  0   0.206  -4.2699  -15.1394  -2.2821
 LGN  HAJ   H  HCH2  0   0.207  -5.2597  -13.6465  -0.5330
 LGN  HAJA  H  HCH2  0   0.207  -3.6528  -13.1977  -0.0043
 LGN  HAK   H  HCH2  0   0.209  -3.1746  -12.2431  -2.2679
 LGN  HAKA  H  HCH2  0   0.209  -4.7813  -12.6929  -2.7986
 LGN  HAL   H  HCH2  0   0.214  -5.7778  -11.2132  -1.0447
 LGN  HALA  H  HCH2  0   0.216  -4.1733  -10.7624  -0.5069
 LGN  HAM   H  HCH2  0   0.227  -3.6814   -9.7702  -2.7443
 LGN  HAMA  H  HCH2  0   0.227  -5.2671  -10.2684  -3.3109
 LGN  HAN   H  H     0   0.232  -6.3681   -8.7189  -1.6608
 LGN  HOAQ  H  HOH1  0   0.448  -6.6157   -7.0631  -0.1069
 LGN  HAR   H  HCH1  0   0.268  -4.2691   -6.5098   0.7848
 LGN  HNAS  H  HNH1  0   0.406  -2.8776   -4.9090  -1.2829
 LGN  HAV   H  HCH2  0   0.266   0.1767   -6.0402  -0.4904
 LGN  HAVA  H  HCH2  0   0.241  -0.7713   -4.9092  -1.4399
 LGN  HAW   H  HCH2  0   0.219  -0.9079   -3.4894   0.7829
 LGN  HAWA  H  HCH2  0   0.242   0.4135   -4.4824   1.3368
 LGN  HAX   H  HCH2  0   0.230   1.7814   -3.7528  -0.6311
 LGN  HAXA  H  HCH2  0   0.212   0.4163   -2.8550  -1.2499
 LGN  HAY   H  HCH2  0   0.211   0.4325   -1.4719   0.8922
 LGN  HAYA  H  HCH2  0   0.213   1.9021   -2.3027   1.3576
 LGN  HAZ   H  HCH2  0   0.206   2.8960   -1.5027  -0.8999
 LGN  HAZA  H  HCH2  0   0.215   1.4749   -0.4870  -1.0556
 LGN  HBA   H  HCH2  0   0.201   2.0758    0.6197   1.1387
 LGN  HBAA  H  HCH2  0   0.214   3.4840   -0.4100   1.2439
 LGN  HBB   H  HCH2  0   0.210   4.3095    0.5466  -0.9446
 LGN  HBBA  H  HCH2  0   0.211   2.9550    1.6552  -0.9472
 LGN  HBC   H  HCH2  0   0.211   3.7490    2.6201   1.2259
 LGN  HBCA  H  HCH2  0   0.206   5.0860    1.4864   1.2344
 LGN  HBD   H  HCH2  0   0.210   5.8362    2.4780  -0.9996
 LGN  HBDA  H  HCH2  0   0.206   4.6017    3.7065  -0.8032
 LGN  HBE   H  HCH2  0   0.216   5.6727    4.4029   1.3680
 LGN  HBEA  H  HCH2  0   0.211   6.9017    3.1802   1.1385
 LGN  HBF   H  HCH2  0   0.212   7.6434    4.2888  -0.9617
 LGN  HBFA  H  HCH2  0   0.197   6.3866    5.4917  -0.7929
 LGN  HBG   H  HCH2  0   0.207   7.3949    6.2874   1.3344
 LGN  HBGA  H  HCH2  0   0.206   8.6238    5.0421   1.2396
 LGN  HBH   H  HCH2  0   0.205   9.4673    6.0210  -0.8961
 LGN  HBHA  H  HCH2  0   0.206   8.2445    7.2725  -0.8131
 LGN  HBI   H  HCH2  0   0.206   9.2184    8.1048   1.3244
 LGN  HBIA  H  HCH2  0   0.206  10.4129    6.8240   1.2911
 LGN  HBJ   H  HCH2  0   0.205  11.3212    7.7225  -0.8584
 LGN  HBJA  H  HCH2  0   0.206  10.1376    9.0131  -0.8224
 LGN  HBK   H  HCH2  0   0.206  11.1027    9.8499   1.3239
 LGN  HBKA  H  HCH2  0   0.206  12.2670    8.5414   1.3165
 LGN  HBL   H  HCH2  0   0.206  13.2133    9.3959  -0.8373
 LGN  HBLA  H  HCH2  0   0.206  12.0580   10.7122  -0.8237
 LGN  HBM   H  HCH2  0   0.206  13.0227   11.5427   1.3286
 LGN  HBMA  H  HCH2  0   0.206  14.1673   10.2171   1.3298
 LGN  HBN   H  HCH2  0   0.206  15.1338   11.0510  -0.8239
 LGN  HBNA  H  HCH2  0   0.206  13.9944   12.3809  -0.8208
 LGN  HBO   H  HCH2  0   0.206  14.9591   13.2057   1.3355
 LGN  HBOA  H  HCH2  0   0.206  16.0938   11.8718   1.3390
 LGN  HBP   H  HCH2  0   0.206  17.0709   12.6977  -0.8125
 LGN  HBPA  H  HCH2  0   0.206  15.9371   14.0324  -0.8160
 LGN  HBQ   H  HCH2  0   0.206  16.8982   14.8566   1.3428
 LGN  HBQA  H  HCH2  0   0.206  18.0313   13.5214   1.3484
 LGN  HBR   H  HCH2  0   0.205  19.0151   14.3455  -0.7999
 LGN  HBRA  H  HCH2  0   0.205  17.8788   15.6779  -0.8115
 LGN  HBS   H  HCH2  0   0.210  18.8311   16.5087   1.3479
 LGN  HBSA  H  HCH2  0   0.210  19.9677   15.1794   1.3586
 LGN  HBT   H  HCH3  0   0.226  21.0423   17.2569   0.4762
 LGN  HBTA  H  HCH3  0   0.216  20.9911   16.0191  -0.7745
 LGN  HBTB  H  HCH3  0   0.215  19.8390   17.3501  -0.8064
 LGN  HBU   H  HCH2  0   0.242  -4.2876   -4.2133   1.5228
 LGN  HBUA  H  HCH2  0   0.250  -5.9044   -4.6561   0.9942
 LGN  HBX   H  HCH1  0   0.242   0.1349    6.4892   0.3174
 LGN  HBZ   H  HCH1  0   0.243   2.1580    7.7324   0.7470
 LGN  HOCA  H  HOH1  0   0.467   2.3522    7.1074  -1.3204
 LGN  HCB   H  HCH1  0   0.230   3.4884    5.0536   1.3238
 LGN  HOCC  H  HOH1  0   0.455   4.8077    6.8112   0.4374
 LGN  HCD   H  HCH1  0   0.233   3.6126    5.7538   3.6096
 LGN  HOCE  H  HOH1  0   0.452   3.6426    8.0665   3.1159
 LGN  HCF   H  HCH1  0   0.239   1.6631    4.5538   2.9842
 LGN  HCH   H  HCH1  0   0.186  -2.2128    2.4650  -0.3451
 LGN  HCI   H  HCH1  0   0.240   0.8232    2.1416  -0.1810
 LGN  HOCJ  H  HOH1  0   0.450  -0.1915    1.4580   1.7279
 LGN  HCL   H  HCH1  0   0.225  -2.0416    4.0231  -2.0277
 LGN  HCM   H  HCH2  0   0.201  -0.8247    4.7836  -4.0818
 LGN  HCMA  H  HCH2  0   0.206  -0.0965    3.1812  -4.2113
 LGN  HOCN  H  HOH1  0   0.455  -2.0672    3.2822  -5.3897
 LGN  HCO   H  HCH1  0   0.228  -0.1756    5.4176  -1.7958
 LGN  HOCP  H  HOH1  0   0.449   1.9288    4.5133  -1.6640
 LGN  HCQ   H  HCH1  0   0.232  -1.0220    4.5258   0.2551
 LGN  HDA   H  HCH2  0   0.200   1.7851    5.5741   5.2548
 LGN  H116  H  HCH2  0   0.204   0.7509    6.8921   4.7022
 LGN  H117  H  HOH1  0   0.454  -0.4891    5.1709   5.5973
 LGN  HAP   H  HCH1  0   0.235  -5.1676   -5.5189  -1.9534
 LGN  CAO   C  C1    0  -0.257  -4.6254   -7.5531  -1.7053
 LGN  HAO   H  H     0   0.247  -3.5709   -7.5273  -1.9640
 LGN  CAN   C  C1    0  -0.209  -5.3084   -8.6764  -1.9000

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
 LGN  C1   O1    single  1.378  0.020  1.378
 LGN  C1   C2    single  1.524  0.020  1.524
 LGN  C1   H1    single  0.970  0.020  1.090
 LGN  O1   CBU   single  1.420  0.020  1.420
 LGN  C2   C3    single  1.526  0.020  1.526
 LGN  C2   O2    single  1.414  0.020  1.414
 LGN  C2   H2    single  0.970  0.020  1.090
 LGN  O2   HO2   single  0.850  0.020  0.980
 LGN  C3   O3    single  1.397  0.020  1.397
 LGN  C3   H3    single  0.970  0.020  1.090
 LGN  O3   HO3   single  0.850  0.020  0.980
 LGN  C4   C3    single  1.524  0.020  1.524
 LGN  C4   O4    single  1.415  0.020  1.415
 LGN  C4   H4    single  0.970  0.020  1.090
 LGN  C5   C4    single  1.538  0.020  1.538
 LGN  C5   O5    single  1.413  0.020  1.413
 LGN  C5   H5    single  0.970  0.020  1.090
 LGN  O5   C1    single  1.403  0.020  1.403
 LGN  C6   C5    single  1.514  0.020  1.514
 LGN  C6   H6    single  0.970  0.020  1.090
 LGN  C6   H6A   single  0.970  0.020  1.090
 LGN  O6   C6    single  1.407  0.020  1.407
 LGN  O6   HO6   single  0.850  0.020  0.980
 LGN  CAA  HAA   single  0.970  0.020  1.090
 LGN  CAA  HAAA  single  0.970  0.020  1.090
 LGN  CAA  HAAB  single  0.970  0.020  1.090
 LGN  CAB  CAA   single  1.522  0.020  1.522
 LGN  CAB  CAC   single  1.524  0.020  1.524
 LGN  CAB  HAB   single  0.970  0.020  1.090
 LGN  CAB  HABA  single  0.970  0.020  1.090
 LGN  CAC  HAC   single  0.970  0.020  1.090
 LGN  CAC  HACA  single  0.970  0.020  1.090
 LGN  CAD  CAC   single  1.523  0.020  1.523
 LGN  CAD  CAE   single  1.524  0.020  1.524
 LGN  CAD  HAD   single  0.970  0.020  1.090
 LGN  CAD  HADA  single  0.970  0.020  1.090
 LGN  CAE  HAE   single  0.970  0.020  1.090
 LGN  CAE  HAEA  single  0.970  0.020  1.090
 LGN  CAF  CAE   single  1.523  0.020  1.523
 LGN  CAF  HAF   single  0.970  0.020  1.090
 LGN  CAF  HAFA  single  0.970  0.020  1.090
 LGN  CAG  CAF   single  1.524  0.020  1.524
 LGN  CAG  HAG   single  0.970  0.020  1.090
 LGN  CAG  HAGA  single  0.970  0.020  1.090
 LGN  CAH  CAG   single  1.523  0.020  1.523
 LGN  CAH  HAH   single  0.970  0.020  1.090
 LGN  CAH  HAHA  single  0.970  0.020  1.090
 LGN  CAI  CAH   single  1.524  0.020  1.524
 LGN  CAI  HAI   single  0.970  0.020  1.090
 LGN  CAI  HAIA  single  0.970  0.020  1.090
 LGN  CAJ  CAI   single  1.523  0.020  1.523
 LGN  CAJ  HAJ   single  0.970  0.020  1.090
 LGN  CAJ  HAJA  single  0.970  0.020  1.090
 LGN  CAK  CAJ   single  1.524  0.020  1.524
 LGN  CAK  HAK   single  0.970  0.020  1.090
 LGN  CAK  HAKA  single  0.970  0.020  1.090
 LGN  CAL  CAK   single  1.523  0.020  1.523
 LGN  CAL  HAL   single  0.970  0.020  1.090
 LGN  CAL  HALA  single  0.970  0.020  1.090
 LGN  CAM  CAL   single  1.529  0.020  1.529
 LGN  CAM  HAM   single  0.970  0.020  1.090
 LGN  CAM  HAMA  single  0.970  0.020  1.090
 LGN  CAN  CAM   single  1.496  0.020  1.496
 LGN  CAN  HAN   single  0.930  0.020  1.080
 LGN  CAO  CAN   double  1.329  0.020  1.329
 LGN  CAO  HAO   single  0.930  0.020  1.080
 LGN  CAP  CAO   single  1.503  0.020  1.503
 LGN  CAP  OAQ   single  1.402  0.020  1.402
 LGN  CAP  HAP   single  0.970  0.020  1.090
 LGN  OAQ  HOAQ  single  0.850  0.020  0.980
 LGN  CAR  CAP   single  1.546  0.020  1.546
 LGN  CAR  HAR   single  0.970  0.020  1.090
 LGN  NAS  CAR   single  1.446  0.020  1.446
 LGN  NAS  HNAS  single  0.860  0.020  1.020
 LGN  CAT  NAS   single  1.348  0.020  1.348
 LGN  OAU  CAT   double  1.223  0.020  1.223
 LGN  CAV  CAT   single  1.513  0.020  1.513
 LGN  CAV  CAW   single  1.535  0.020  1.535
 LGN  CAV  HAV   single  0.970  0.020  1.090
 LGN  CAV  HAVA  single  0.970  0.020  1.090
 LGN  CAW  HAW   single  0.970  0.020  1.090
 LGN  CAW  HAWA  single  0.970  0.020  1.090
 LGN  CAX  CAW   single  1.523  0.020  1.523
 LGN  CAX  CAY   single  1.523  0.020  1.523
 LGN  CAX  HAX   single  0.970  0.020  1.090
 LGN  CAX  HAXA  single  0.970  0.020  1.090
 LGN  CAY  HAY   single  0.970  0.020  1.090
 LGN  CAY  HAYA  single  0.970  0.020  1.090
 LGN  CAZ  CAY   single  1.524  0.020  1.524
 LGN  CAZ  CBA   single  1.522  0.020  1.522
 LGN  CAZ  HAZ   single  0.970  0.020  1.090
 LGN  CAZ  HAZA  single  0.970  0.020  1.090
 LGN  CBA  HBA   single  0.970  0.020  1.090
 LGN  CBA  HBAA  single  0.970  0.020  1.090
 LGN  CBB  CBA   single  1.524  0.020  1.524
 LGN  CBB  CBC   single  1.523  0.020  1.523
 LGN  CBB  HBB   single  0.970  0.020  1.090
 LGN  CBB  HBBA  single  0.970  0.020  1.090
 LGN  CBC  HBC   single  0.970  0.020  1.090
 LGN  CBC  HBCA  single  0.970  0.020  1.090
 LGN  CBD  CBC   single  1.524  0.020  1.524
 LGN  CBD  HBD   single  0.970  0.020  1.090
 LGN  CBD  HBDA  single  0.970  0.020  1.090
 LGN  CBE  CBD   single  1.524  0.020  1.524
 LGN  CBE  HBE   single  0.970  0.020  1.090
 LGN  CBE  HBEA  single  0.970  0.020  1.090
 LGN  CBF  CBE   single  1.523  0.020  1.523
 LGN  CBF  HBF   single  0.970  0.020  1.090
 LGN  CBF  HBFA  single  0.970  0.020  1.090
 LGN  CBG  CBF   single  1.524  0.020  1.524
 LGN  CBG  HBG   single  0.970  0.020  1.090
 LGN  CBG  HBGA  single  0.970  0.020  1.090
 LGN  CBH  CBG   single  1.524  0.020  1.524
 LGN  CBH  HBH   single  0.970  0.020  1.090
 LGN  CBH  HBHA  single  0.970  0.020  1.090
 LGN  CBI  CBH   single  1.524  0.020  1.524
 LGN  CBI  HBI   single  0.970  0.020  1.090
 LGN  CBI  HBIA  single  0.970  0.020  1.090
 LGN  CBJ  CBI   single  1.524  0.020  1.524
 LGN  CBJ  HBJ   single  0.970  0.020  1.090
 LGN  CBJ  HBJA  single  0.970  0.020  1.090
 LGN  CBK  CBJ   single  1.524  0.020  1.524
 LGN  CBK  CBL   single  1.524  0.020  1.524
 LGN  CBK  HBK   single  0.970  0.020  1.090
 LGN  CBK  HBKA  single  0.970  0.020  1.090
 LGN  CBL  HBL   single  0.970  0.020  1.090
 LGN  CBL  HBLA  single  0.970  0.020  1.090
 LGN  CBM  CBL   single  1.524  0.020  1.524
 LGN  CBM  CBN   single  1.524  0.020  1.524
 LGN  CBM  HBM   single  0.970  0.020  1.090
 LGN  CBM  HBMA  single  0.970  0.020  1.090
 LGN  CBN  CBO   single  1.524  0.020  1.524
 LGN  CBN  HBN   single  0.970  0.020  1.090
 LGN  CBN  HBNA  single  0.970  0.020  1.090
 LGN  CBO  CBP   single  1.524  0.020  1.524
 LGN  CBO  HBO   single  0.970  0.020  1.090
 LGN  CBO  HBOA  single  0.970  0.020  1.090
 LGN  CBP  CBQ   single  1.524  0.020  1.524
 LGN  CBP  HBP   single  0.970  0.020  1.090
 LGN  CBP  HBPA  single  0.970  0.020  1.090
 LGN  CBQ  CBR   single  1.524  0.020  1.524
 LGN  CBQ  HBQ   single  0.970  0.020  1.090
 LGN  CBQ  HBQA  single  0.970  0.020  1.090
 LGN  CBR  CBS   single  1.524  0.020  1.524
 LGN  CBR  HBR   single  0.970  0.020  1.090
 LGN  CBR  HBRA  single  0.970  0.020  1.090
 LGN  CBS  CBT   single  1.523  0.020  1.523
 LGN  CBS  HBS   single  0.970  0.020  1.090
 LGN  CBS  HBSA  single  0.970  0.020  1.090
 LGN  CBT  HBT   single  0.970  0.020  1.090
 LGN  CBT  HBTA  single  0.970  0.020  1.090
 LGN  CBT  HBTB  single  0.970  0.020  1.090
 LGN  CBU  CAR   single  1.530  0.020  1.530
 LGN  CBU  HBU   single  0.970  0.020  1.090
 LGN  CBU  HBUA  single  0.970  0.020  1.090
 LGN  CBX  CBZ   single  1.532  0.020  1.532
 LGN  CBX  OCR   single  1.393  0.020  1.393
 LGN  CBX  HBX   single  0.970  0.020  1.090
 LGN  OBY  CBX   single  1.395  0.020  1.395
 LGN  OBY  CCF   single  1.420  0.020  1.420
 LGN  CBZ  OCA   single  1.413  0.020  1.413
 LGN  CBZ  CCB   single  1.520  0.020  1.520
 LGN  CBZ  HBZ   single  0.970  0.020  1.090
 LGN  OCA  HOCA  single  0.850  0.020  0.980
 LGN  CCB  OCC   single  1.409  0.020  1.409
 LGN  CCB  HCB   single  0.970  0.020  1.090
 LGN  OCC  HOCC  single  0.850  0.020  0.980
 LGN  CCD  CCB   single  1.527  0.020  1.527
 LGN  CCD  HCD   single  0.970  0.020  1.090
 LGN  OCE  CCD   single  1.407  0.020  1.407
 LGN  OCE  HOCE  single  0.850  0.020  0.980
 LGN  CCF  CCD   single  1.523  0.020  1.523
 LGN  CCF  HCF   single  0.970  0.020  1.090
 LGN  CCH  O4    single  1.380  0.020  1.380
 LGN  CCH  CCI   single  1.531  0.020  1.531
 LGN  CCH  OCK   single  1.397  0.020  1.397
 LGN  CCH  HCH   single  0.970  0.020  1.090
 LGN  CCI  HCI   single  0.970  0.020  1.090
 LGN  OCJ  CCI   single  1.403  0.020  1.403
 LGN  OCJ  HOCJ  single  0.850  0.020  0.980
 LGN  CCL  OCK   single  1.412  0.020  1.412
 LGN  CCL  CCO   single  1.523  0.020  1.523
 LGN  CCL  CCM   single  1.514  0.020  1.514
 LGN  CCL  HCL   single  0.970  0.020  1.090
 LGN  CCM  HCM   single  0.970  0.020  1.090
 LGN  CCM  HCMA  single  0.970  0.020  1.090
 LGN  OCN  CCM   single  1.407  0.020  1.407
 LGN  OCN  HOCN  single  0.850  0.020  0.980
 LGN  CCO  OCP   single  1.404  0.020  1.404
 LGN  CCO  HCO   single  0.970  0.020  1.090
 LGN  OCP  HOCP  single  0.850  0.020  0.980
 LGN  CCQ  CCI   single  1.518  0.020  1.518
 LGN  CCQ  CCO   single  1.533  0.020  1.533
 LGN  CCQ  OCR   single  1.407  0.020  1.407
 LGN  CCQ  HCQ   single  0.970  0.020  1.090
 LGN  CDA  CCF   single  1.514  0.020  1.514
 LGN  CDA  ODA   single  1.408  0.020  1.408
 LGN  CDA  HDA   single  0.970  0.020  1.090
 LGN  CDA  H116  single  0.970  0.020  1.090
 LGN  ODA  H117  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
 LGN  H1    C1   O5    108.85  3.000
 LGN  O5    C1   C2    108.35  3.000
 LGN  H1    C1   C2    109.18  3.000
 LGN  O5    C1   O1    108.96  3.000
 LGN  H1    C1   O1    110.60  3.000
 LGN  C2    C1   O1    110.86  3.000
 LGN  CBU   O1   C1    116.12  3.000
 LGN  H2    C2   C3    109.59  3.000
 LGN  H2    C2   O2    110.84  3.000
 LGN  C3    C2   O2    107.63  3.000
 LGN  H2    C2   C1    108.86  3.000
 LGN  O2    C2   C1    111.71  3.000
 LGN  C3    C2   C1    108.15  3.000
 LGN  HO2   O2   C2    109.10  3.000
 LGN  H3    C3   C4    106.94  3.000
 LGN  C4    C3   O3    109.04  3.000
 LGN  H3    C3   O3    110.95  3.000
 LGN  C4    C3   C2    110.76  3.000
 LGN  H3    C3   C2    107.16  3.000
 LGN  O3    C3   C2    111.87  3.000
 LGN  HO3   O3   C3    107.76  3.000
 LGN  H4    C4   C5    109.34  3.000
 LGN  C5    C4   O4    108.76  3.000
 LGN  H4    C4   O4    111.09  3.000
 LGN  C5    C4   C3    110.30  3.000
 LGN  H4    C4   C3    108.69  3.000
 LGN  O4    C4   C3    108.65  3.000
 LGN  CCH   O4   C4    117.25  3.000
 LGN  H5    C5   C6    108.91  3.000
 LGN  C6    C5   O5    107.39  3.000
 LGN  H5    C5   O5    109.86  3.000
 LGN  C6    C5   C4    112.42  3.000
 LGN  H5    C5   C4    107.82  3.000
 LGN  O5    C5   C4    110.44  3.000
 LGN  C5    O5   C1    112.47  3.000
 LGN  H6A   C6   H6    107.05  3.000
 LGN  H6A   C6   O6    111.88  3.000
 LGN  H6    C6   O6    111.29  3.000
 LGN  O6    C6   C5    108.56  3.000
 LGN  H6A   C6   C5    108.84  3.000
 LGN  H6    C6   C5    109.16  3.000
 LGN  HO6   O6   C6    107.89  3.000
 LGN  HAAB  CAA  HAAA  107.59  3.000
 LGN  HAAB  CAA  HAA   107.46  3.000
 LGN  HAAA  CAA  HAA   107.59  3.000
 LGN  HAAB  CAA  CAB   111.10  3.000
 LGN  HAAA  CAA  CAB   111.63  3.000
 LGN  HAA   CAA  CAB   111.28  3.000
 LGN  HABA  CAB  HAB   105.99  3.000
 LGN  HABA  CAB  CAC   109.25  3.000
 LGN  HAB   CAB  CAC   109.29  3.000
 LGN  HABA  CAB  CAA   109.65  3.000
 LGN  HAB   CAB  CAA   109.47  3.000
 LGN  CAC   CAB  CAA   112.96  3.000
 LGN  HACA  CAC  HAC   105.96  3.000
 LGN  HACA  CAC  CAD   109.39  3.000
 LGN  HAC   CAC  CAD   109.38  3.000
 LGN  CAD   CAC  CAB   113.36  3.000
 LGN  HACA  CAC  CAB   109.29  3.000
 LGN  HAC   CAC  CAB   109.20  3.000
 LGN  HADA  CAD  HAD   105.98  3.000
 LGN  HADA  CAD  CAE   109.29  3.000
 LGN  HAD   CAD  CAE   109.25  3.000
 LGN  HADA  CAD  CAC   109.36  3.000
 LGN  HAD   CAD  CAC   109.30  3.000
 LGN  CAE   CAD  CAC   113.39  3.000
 LGN  HAEA  CAE  HAE   106.00  3.000
 LGN  HAEA  CAE  CAF   109.38  3.000
 LGN  HAE   CAE  CAF   109.35  3.000
 LGN  CAF   CAE  CAD   113.24  3.000
 LGN  HAEA  CAE  CAD   109.34  3.000
 LGN  HAE   CAE  CAD   109.28  3.000
 LGN  HAFA  CAF  HAF   105.98  3.000
 LGN  HAFA  CAF  CAG   109.29  3.000
 LGN  HAF   CAF  CAG   109.24  3.000
 LGN  CAG   CAF  CAE   113.44  3.000
 LGN  HAFA  CAF  CAE   109.35  3.000
 LGN  HAF   CAF  CAE   109.29  3.000
 LGN  HAGA  CAG  HAG   106.01  3.000
 LGN  HAGA  CAG  CAH   109.39  3.000
 LGN  HAG   CAG  CAH   109.36  3.000
 LGN  CAH   CAG  CAF   113.19  3.000
 LGN  HAGA  CAG  CAF   109.35  3.000
 LGN  HAG   CAG  CAF   109.29  3.000
 LGN  HAHA  CAH  HAH   105.98  3.000
 LGN  HAHA  CAH  CAI   109.28  3.000
 LGN  HAH   CAH  CAI   109.23  3.000
 LGN  CAI   CAH  CAG   113.46  3.000
 LGN  HAHA  CAH  CAG   109.35  3.000
 LGN  HAH   CAH  CAG   109.28  3.000
 LGN  HAIA  CAI  HAI   106.03  3.000
 LGN  HAIA  CAI  CAJ   109.40  3.000
 LGN  HAI   CAI  CAJ   109.37  3.000
 LGN  CAJ   CAI  CAH   113.14  3.000
 LGN  HAIA  CAI  CAH   109.35  3.000
 LGN  HAI   CAI  CAH   109.30  3.000
 LGN  HAJA  CAJ  HAJ   106.01  3.000
 LGN  HAJA  CAJ  CAK   109.27  3.000
 LGN  HAJ   CAJ  CAK   109.22  3.000
 LGN  CAK   CAJ  CAI   113.44  3.000
 LGN  HAJA  CAJ  CAI   109.35  3.000
 LGN  HAJ   CAJ  CAI   109.28  3.000
 LGN  HAKA  CAK  HAK   106.08  3.000
 LGN  HAKA  CAK  CAL   109.40  3.000
 LGN  HAK   CAK  CAL   109.38  3.000
 LGN  CAL   CAK  CAJ   112.98  3.000
 LGN  HAKA  CAK  CAJ   109.42  3.000
 LGN  HAK   CAK  CAJ   109.34  3.000
 LGN  HALA  CAL  HAL   106.20  3.000
 LGN  HALA  CAL  CAM   109.06  3.000
 LGN  HAL   CAL  CAM   109.27  3.000
 LGN  CAM   CAL  CAK   113.06  3.000
 LGN  HALA  CAL  CAK   109.64  3.000
 LGN  HAL   CAL  CAK   109.38  3.000
 LGN  HAMA  CAM  HAM   106.64  3.000
 LGN  HAMA  CAM  CAN   109.37  3.000
 LGN  HAM   CAM  CAN   110.03  3.000
 LGN  CAN   CAM  CAL   112.17  3.000
 LGN  HAMA  CAM  CAL   108.69  3.000
 LGN  HAM   CAM  CAL   109.77  3.000
 LGN  HAP   CAP  CAR   107.56  3.000
 LGN  CAR   CAP  OAQ   111.17  3.000
 LGN  HAP   CAP  OAQ   105.28  3.000
 LGN  CAR   CAP  CAO   110.85  3.000
 LGN  HAP   CAP  CAO   108.18  3.000
 LGN  OAQ   CAP  CAO   113.44  3.000
 LGN  HOAQ  OAQ  CAP   108.76  3.000
 LGN  HAR   CAR  CBU   107.36  3.000
 LGN  CBU   CAR  NAS   110.66  3.000
 LGN  HAR   CAR  NAS   108.06  3.000
 LGN  CBU   CAR  CAP   112.71  3.000
 LGN  NAS   CAR  CAP   109.32  3.000
 LGN  HAR   CAR  CAP   108.58  3.000
 LGN  HNAS  NAS  CAT   117.28  3.000
 LGN  CAT   NAS  CAR   125.27  3.000
 LGN  HNAS  NAS  CAR   116.51  3.000
 LGN  CAV   CAT  OAU   122.32  3.000
 LGN  CAV   CAT  NAS   114.01  3.000
 LGN  OAU   CAT  NAS   123.60  3.000
 LGN  HAVA  CAV  HAV   106.88  3.000
 LGN  HAVA  CAV  CAW   109.54  3.000
 LGN  HAV   CAV  CAW   110.02  3.000
 LGN  HAVA  CAV  CAT   110.74  3.000
 LGN  HAV   CAV  CAT   109.32  3.000
 LGN  CAW   CAV  CAT   110.29  3.000
 LGN  HAWA  CAW  HAW   105.65  3.000
 LGN  HAWA  CAW  CAX   110.18  3.000
 LGN  HAW   CAW  CAX   108.28  3.000
 LGN  CAX   CAW  CAV   112.84  3.000
 LGN  HAWA  CAW  CAV   109.89  3.000
 LGN  HAW   CAW  CAV   109.73  3.000
 LGN  HAXA  CAX  HAX   105.78  3.000
 LGN  HAXA  CAX  CAY   109.32  3.000
 LGN  HAX   CAX  CAY   109.65  3.000
 LGN  HAXA  CAX  CAW   108.99  3.000
 LGN  HAX   CAX  CAW   110.05  3.000
 LGN  CAY   CAX  CAW   112.80  3.000
 LGN  HAYA  CAY  HAY   106.07  3.000
 LGN  HAYA  CAY  CAZ   109.84  3.000
 LGN  HAY   CAY  CAZ   109.09  3.000
 LGN  CAZ   CAY  CAX   112.92  3.000
 LGN  HAYA  CAY  CAX   109.22  3.000
 LGN  HAY   CAY  CAX   109.46  3.000
 LGN  HAZA  CAZ  HAZ   106.32  3.000
 LGN  HAZA  CAZ  CBA   109.86  3.000
 LGN  HAZ   CAZ  CBA   108.62  3.000
 LGN  HAZA  CAZ  CAY   109.08  3.000
 LGN  HAZ   CAZ  CAY   109.33  3.000
 LGN  CBA   CAZ  CAY   113.40  3.000
 LGN  HBAA  CBA  HBA   105.71  3.000
 LGN  HBAA  CBA  CBB   109.09  3.000
 LGN  HBA   CBA  CBB   109.63  3.000
 LGN  CBB   CBA  CAZ   113.23  3.000
 LGN  HBAA  CBA  CAZ   108.86  3.000
 LGN  HBA   CBA  CAZ   110.04  3.000
 LGN  HBBA  CBB  HBB   105.98  3.000
 LGN  HBBA  CBB  CBC   109.56  3.000
 LGN  HBB   CBB  CBC   108.89  3.000
 LGN  HBBA  CBB  CBA   109.85  3.000
 LGN  HBB   CBB  CBA   109.01  3.000
 LGN  CBC   CBB  CBA   113.29  3.000
 LGN  HBCA  CBC  HBC   106.17  3.000
 LGN  HBCA  CBC  CBD   109.20  3.000
 LGN  HBC   CBC  CBD   109.49  3.000
 LGN  CBD   CBC  CBB   113.21  3.000
 LGN  HBCA  CBC  CBB   109.00  3.000
 LGN  HBC   CBC  CBB   109.53  3.000
 LGN  HBDA  CBD  HBD   106.13  3.000
 LGN  HBDA  CBD  CBE   109.49  3.000
 LGN  HBD   CBD  CBE   109.00  3.000
 LGN  CBE   CBD  CBC   113.25  3.000
 LGN  HBDA  CBD  CBC   109.40  3.000
 LGN  HBD   CBD  CBC   109.32  3.000
 LGN  HBEA  CBE  HBE   105.93  3.000
 LGN  HBEA  CBE  CBF   109.26  3.000
 LGN  HBE   CBE  CBF   109.30  3.000
 LGN  CBF   CBE  CBD   113.20  3.000
 LGN  HBEA  CBE  CBD   109.16  3.000
 LGN  HBE   CBE  CBD   109.72  3.000
 LGN  HBFA  CBF  HBF   105.70  3.000
 LGN  HBFA  CBF  CBG   109.41  3.000
 LGN  HBF   CBF  CBG   109.38  3.000
 LGN  CBG   CBF  CBE   113.33  3.000
 LGN  HBFA  CBF  CBE   109.47  3.000
 LGN  HBF   CBF  CBE   109.26  3.000
 LGN  HBGA  CBG  HBG   106.18  3.000
 LGN  HBGA  CBG  CBH   109.18  3.000
 LGN  HBG   CBG  CBH   109.62  3.000
 LGN  CBH   CBG  CBF   113.22  3.000
 LGN  HBGA  CBG  CBF   109.23  3.000
 LGN  HBG   CBG  CBF   109.16  3.000
 LGN  HBHA  CBH  HBH   106.12  3.000
 LGN  HBHA  CBH  CBI   109.37  3.000
 LGN  HBH   CBH  CBI   109.21  3.000
 LGN  CBI   CBH  CBG   113.32  3.000
 LGN  HBHA  CBH  CBG   109.45  3.000
 LGN  HBH   CBH  CBG   109.12  3.000
 LGN  HBIA  CBI  HBI   106.13  3.000
 LGN  HBIA  CBI  CBJ   109.18  3.000
 LGN  HBI   CBI  CBJ   109.46  3.000
 LGN  CBJ   CBI  CBH   113.22  3.000
 LGN  HBIA  CBI  CBH   109.20  3.000
 LGN  HBI   CBI  CBH   109.40  3.000
 LGN  HBJA  CBJ  HBJ   106.11  3.000
 LGN  HBJA  CBJ  CBK   109.37  3.000
 LGN  HBJ   CBJ  CBK   109.23  3.000
 LGN  CBK   CBJ  CBI   113.33  3.000
 LGN  HBJA  CBJ  CBI   109.44  3.000
 LGN  HBJ   CBJ  CBI   109.11  3.000
 LGN  HBKA  CBK  HBK   106.10  3.000
 LGN  HBKA  CBK  CBL   109.24  3.000
 LGN  HBK   CBK  CBL   109.38  3.000
 LGN  HBKA  CBK  CBJ   109.20  3.000
 LGN  HBK   CBK  CBJ   109.41  3.000
 LGN  CBL   CBK  CBJ   113.25  3.000
 LGN  HBLA  CBL  HBL   106.09  3.000
 LGN  HBLA  CBL  CBM   109.33  3.000
 LGN  HBL   CBL  CBM   109.27  3.000
 LGN  CBM   CBL  CBK   113.30  3.000
 LGN  HBLA  CBL  CBK   109.41  3.000
 LGN  HBL   CBL  CBK   109.18  3.000
 LGN  HBMA  CBM  HBM   106.09  3.000
 LGN  HBMA  CBM  CBN   109.28  3.000
 LGN  HBM   CBM  CBN   109.33  3.000
 LGN  HBMA  CBM  CBL   109.23  3.000
 LGN  HBM   CBM  CBL   109.37  3.000
 LGN  CBN   CBM  CBL   113.28  3.000
 LGN  HBNA  CBN  HBN   106.08  3.000
 LGN  HBNA  CBN  CBO   109.30  3.000
 LGN  HBN   CBN  CBO   109.30  3.000
 LGN  HBNA  CBN  CBM   109.37  3.000
 LGN  HBN   CBN  CBM   109.23  3.000
 LGN  CBO   CBN  CBM   113.29  3.000
 LGN  HBOA  CBO  HBO   106.08  3.000
 LGN  HBOA  CBO  CBP   109.31  3.000
 LGN  HBO   CBO  CBP   109.30  3.000
 LGN  HBOA  CBO  CBN   109.26  3.000
 LGN  HBO   CBO  CBN   109.34  3.000
 LGN  CBP   CBO  CBN   113.30  3.000
 LGN  HBPA  CBP  HBP   106.08  3.000
 LGN  HBPA  CBP  CBQ   109.28  3.000
 LGN  HBP   CBP  CBQ   109.33  3.000
 LGN  HBPA  CBP  CBO   109.34  3.000
 LGN  HBP   CBP  CBO   109.27  3.000
 LGN  CBQ   CBP  CBO   113.28  3.000
 LGN  HBQA  CBQ  HBQ   106.08  3.000
 LGN  HBQA  CBQ  CBR   109.33  3.000
 LGN  HBQ   CBQ  CBR   109.28  3.000
 LGN  HBQA  CBQ  CBP   109.28  3.000
 LGN  HBQ   CBQ  CBP   109.31  3.000
 LGN  CBR   CBQ  CBP   113.30  3.000
 LGN  HBRA  CBR  HBR   106.06  3.000
 LGN  HBRA  CBR  CBS   109.21  3.000
 LGN  HBR   CBR  CBS   109.30  3.000
 LGN  HBRA  CBR  CBQ   109.36  3.000
 LGN  HBR   CBR  CBQ   109.33  3.000
 LGN  CBS   CBR  CBQ   113.32  3.000
 LGN  HBSA  CBS  HBS   106.07  3.000
 LGN  HBSA  CBS  CBT   109.52  3.000
 LGN  HBS   CBS  CBT   109.58  3.000
 LGN  HBSA  CBS  CBR   109.26  3.000
 LGN  HBS   CBS  CBR   109.27  3.000
 LGN  CBT   CBS  CBR   112.92  3.000
 LGN  HBTB  CBT  HBTA  107.49  3.000
 LGN  HBTB  CBT  HBT   107.60  3.000
 LGN  HBTA  CBT  HBT   107.57  3.000
 LGN  HBTB  CBT  CBS   111.23  3.000
 LGN  HBTA  CBT  CBS   111.14  3.000
 LGN  HBT   CBT  CBS   111.61  3.000
 LGN  HBUA  CBU  HBU   107.12  3.000
 LGN  HBUA  CBU  CAR   110.31  3.000
 LGN  HBU   CBU  CAR   109.20  3.000
 LGN  HBUA  CBU  O1    107.61  3.000
 LGN  HBU   CBU  O1    110.85  3.000
 LGN  CAR   CBU  O1    111.64  3.000
 LGN  HBX   CBX  OCR   111.30  3.000
 LGN  HBX   CBX  CBZ   109.57  3.000
 LGN  OCR   CBX  CBZ   108.17  3.000
 LGN  HBX   CBX  OBY   105.31  3.000
 LGN  OCR   CBX  OBY   111.62  3.000
 LGN  CBZ   CBX  OBY   110.88  3.000
 LGN  CCF   OBY  CBX   114.65  3.000
 LGN  HBZ   CBZ  CCB   108.71  3.000
 LGN  HBZ   CBZ  OCA   110.56  3.000
 LGN  CCB   CBZ  OCA   108.44  3.000
 LGN  HBZ   CBZ  CBX   107.61  3.000
 LGN  CCB   CBZ  CBX   110.05  3.000
 LGN  OCA   CBZ  CBX   111.45  3.000
 LGN  HOCA  OCA  CBZ   109.05  3.000
 LGN  HCB   CCB  CCD   107.93  3.000
 LGN  CCD   CCB  OCC   107.59  3.000
 LGN  HCB   CCB  OCC   110.73  3.000
 LGN  CCD   CCB  CBZ   110.09  3.000
 LGN  HCB   CCB  CBZ   108.76  3.000
 LGN  OCC   CCB  CBZ   111.66  3.000
 LGN  HOCC  OCC  CCB   108.43  3.000
 LGN  HCD   CCD  CCF   107.69  3.000
 LGN  CCF   CCD  OCE   109.04  3.000
 LGN  HCD   CCD  OCE   111.05  3.000
 LGN  CCF   CCD  CCB   109.27  3.000
 LGN  OCE   CCD  CCB   111.54  3.000
 LGN  HCD   CCD  CCB   108.16  3.000
 LGN  HOCE  OCE  CCD   107.90  3.000
 LGN  HCF   CCF  CDA   108.07  3.000
 LGN  CDA   CCF  CCD   111.94  3.000
 LGN  HCF   CCF  CCD   107.49  3.000
 LGN  CDA   CCF  OBY   108.07  3.000
 LGN  HCF   CCF  OBY   110.12  3.000
 LGN  CCD   CCF  OBY   111.11  3.000
 LGN  HCH   CCH  OCK   109.51  3.000
 LGN  HCH   CCH  CCI   108.77  3.000
 LGN  OCK   CCH  CCI   110.38  3.000
 LGN  HCH   CCH  O4    110.72  3.000
 LGN  OCK   CCH  O4    109.12  3.000
 LGN  CCI   CCH  O4    108.33  3.000
 LGN  HCI   CCI  CCQ   108.97  3.000
 LGN  CCQ   CCI  OCJ   108.69  3.000
 LGN  HCI   CCI  OCJ   111.48  3.000
 LGN  CCQ   CCI  CCH   107.72  3.000
 LGN  OCJ   CCI  CCH   111.78  3.000
 LGN  HCI   CCI  CCH   108.10  3.000
 LGN  HOCJ  OCJ  CCI   108.05  3.000
 LGN  CCL   OCK  CCH   112.22  3.000
 LGN  HCL   CCL  CCO   106.53  3.000
 LGN  HCL   CCL  CCM   108.12  3.000
 LGN  CCO   CCL  CCM   112.22  3.000
 LGN  HCL   CCL  OCK   109.94  3.000
 LGN  CCM   CCL  OCK   108.73  3.000
 LGN  CCO   CCL  OCK   111.24  3.000
 LGN  HCMA  CCM  HCM   107.11  3.000
 LGN  HCMA  CCM  OCN   111.83  3.000
 LGN  HCM   CCM  OCN   111.63  3.000
 LGN  OCN   CCM  CCL   108.75  3.000
 LGN  HCMA  CCM  CCL   109.55  3.000
 LGN  HCM   CCM  CCL   107.88  3.000
 LGN  HOCN  OCN  CCM   107.95  3.000
 LGN  HCO   CCO  CCQ   108.21  3.000
 LGN  CCQ   CCO  OCP   111.16  3.000
 LGN  HCO   CCO  OCP   110.95  3.000
 LGN  CCQ   CCO  CCL   109.60  3.000
 LGN  HCO   CCO  CCL   106.90  3.000
 LGN  OCP   CCO  CCL   109.91  3.000
 LGN  HOCP  OCP  CCO   106.94  3.000
 LGN  HCQ   CCQ  OCR   110.81  3.000
 LGN  HCQ   CCQ  CCO   108.39  3.000
 LGN  OCR   CCQ  CCO   109.78  3.000
 LGN  HCQ   CCQ  CCI   108.41  3.000
 LGN  OCR   CCQ  CCI   108.81  3.000
 LGN  CCO   CCQ  CCI   110.64  3.000
 LGN  CCQ   OCR  CBX   116.47  3.000
 LGN  H116  CDA  HDA   107.02  3.000
 LGN  H116  CDA  ODA   111.72  3.000
 LGN  HDA   CDA  ODA   111.58  3.000
 LGN  H116  CDA  CCF   109.86  3.000
 LGN  HDA   CDA  CCF   107.71  3.000
 LGN  ODA   CDA  CCF   108.86  3.000
 LGN  H117  ODA  CDA   107.76  3.000
 LGN  HAO   CAO  CAP   115.45  3.000
 LGN  CAP   CAO  CAN   125.59  3.000
 LGN  HAO   CAO  CAN   118.96  3.000
 LGN  HAN   CAN  CAO   120.12  3.000
 LGN  CAO   CAN  CAM   124.28  3.000
 LGN  HAN   CAN  CAM   115.60  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
 LGN  CONST_01  OAU   CAT  NAS  CAR     0.00   0.0  0
 LGN  CONST_02  CAV   CAT  NAS  CAR   180.00   0.0  0
 LGN  CONST_03  HNAS  NAS  CAT  OAU   180.00   0.0  0
 LGN  Var_01    CAR   CBU  O1   C1    -94.23  30.0  3
 LGN  Var_02    CAP   CAO  CAN  CAM  -178.64   0.0  2
 LGN  Var_03    CAD   CAC  CAB  CAA   179.99  30.0  3
 LGN  Var_04    CAE   CAD  CAC  CAB   179.93  30.0  1
 LGN  Var_05    CAF   CAE  CAD  CAC   179.91  30.0  3
 LGN  Var_06    CAG   CAF  CAE  CAD   179.92  30.0  1
 LGN  Var_07    CAH   CAG  CAF  CAE   179.90  30.0  2
 LGN  Var_08    CAI   CAH  CAG  CAF   179.94  30.0  1
 LGN  Var_09    CAJ   CAI  CAH  CAG   179.88  30.0  2
 LGN  Var_10    CAK   CAJ  CAI  CAH   179.95  30.0  1
 LGN  Var_11    CAL   CAK  CAJ  CAI   179.91  30.0  2
 LGN  Var_12    CAM   CAL  CAK  CAJ   179.66  30.0  1
 LGN  Var_13    CAN   CAM  CAL  CAK   177.40  30.0  2
 LGN  Var_14    CAO   CAN  CAM  CAL   114.84  30.0  1
 LGN  Var_15    CAW   CAV  CAT  NAS   105.53  30.0  1
 LGN  Var_16    CAX   CAW  CAV  CAT  -161.13  30.0  3
 LGN  Var_17    CAY   CAX  CAW  CAV   175.35  30.0  1
 LGN  Var_18    CAZ   CAY  CAX  CAW  -172.38  30.0  3
 LGN  Var_19    CBA   CAZ  CAY  CAX  -167.38  30.0  1
 LGN  Var_20    CBB   CBA  CAZ  CAY  -179.80  30.0  3
 LGN  Var_21    CBC   CBB  CBA  CAZ  -173.93  30.0  1
 LGN  Var_22    CBD   CBC  CBB  CBA   178.23  30.0  3
 LGN  Var_23    CBE   CBD  CBC  CBB  -171.13  30.0  1
 LGN  Var_24    CBF   CBE  CBD  CBC  -179.42  30.0  1
 LGN  Var_25    CBG   CBF  CBE  CBD   178.17  30.0  1
 LGN  Var_26    CBH   CBG  CBF  CBE   176.64  30.0  1
 LGN  Var_27    CBI   CBH  CBG  CBF  -179.92  30.0  1
 LGN  Var_28    CBJ   CBI  CBH  CBG   177.44  30.0  1
 LGN  Var_29    CBK   CBJ  CBI  CBH  -179.30  30.0  1
 LGN  Var_30    CBL   CBK  CBJ  CBI   178.36  30.0  1
 LGN  Var_31    CBM   CBL  CBK  CBJ  -179.36  30.0  3
 LGN  Var_32    CBN   CBM  CBL  CBK   179.12  30.0  1
 LGN  Var_33    CBO   CBN  CBM  CBL  -179.63  30.0  3
 LGN  Var_34    CBP   CBO  CBN  CBM   179.61  30.0  3
 LGN  Var_35    CBQ   CBP  CBO  CBN  -179.94  30.0  3
 LGN  Var_36    CBR   CBQ  CBP  CBO   179.92  30.0  3
 LGN  Var_37    CBS   CBR  CBQ  CBP   179.72  30.0  3
 LGN  Var_38    CBT   CBS  CBR  CBQ  -179.97  30.0  3
 LGN  Var_39    HAA   CAA  CAB  CAC    60.39  30.0  3
 LGN  Var_40    HBT   CBT  CBS  CBR   179.30  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
 LGN  chir_01  C1   O1   C2   O5   negativ
 LGN  chir_02  C2   O2   C1   C3   negativ
 LGN  chir_03  C3   O3   C2   C4   positiv
 LGN  chir_04  C4   O4   C5   C3   positiv
 LGN  chir_05  C5   O5   C4   C6   negativ
 LGN  chir_06  CAP  OAQ  CAO  CAR  positiv
 LGN  chir_07  CAR  NAS  CAP  CBU  positiv
 LGN  chir_08  CBX  CBZ  OCR  OBY  negativ
 LGN  chir_09  CBZ  OCA  CBX  CCB  negativ
 LGN  chir_10  CCB  OCC  CBZ  CCD  positiv
 LGN  chir_11  CCD  OCE  CCF  CCB  negativ
 LGN  chir_12  CCF  OBY  CCD  CDA  negativ
 LGN  chir_13  CCH  O4   CCI  OCK  negativ
 LGN  chir_14  CCI  OCJ  CCH  CCQ  negativ
 LGN  chir_15  CCL  OCK  CCO  CCM  negativ
 LGN  chir_16  CCO  OCP  CCL  CCQ  negativ
 LGN  chir_17  CCQ  OCR  CCI  CCO  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
 LGN  plan-1  CAR   0.020
 LGN  plan-1  NAS   0.020
 LGN  plan-1  CAT   0.020
 LGN  plan-1  OAU   0.020
 LGN  plan-1  CAV   0.020
 LGN  plan-1  HNAS  0.020
 LGN  plan-2  CAM   0.020
 LGN  plan-2  CAP   0.020
 LGN  plan-2  HAN   0.020
 LGN  plan-2  CAO   0.020
 LGN  plan-2  HAO   0.020
 LGN  plan-2  CAN   0.020

