# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 17:25:29 2020
#   Inital geometry file: a 418 line input string
#   Ligand name: 6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 GMM  GMM  6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose  ligand  200  74  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GMM
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
 GMM  CAH   C  CH3   0  -0.662   -2.6597    8.8511  -24.4920
 GMM  CAI   C  CH2   0  -0.418   -2.8005    8.0230  -23.2223
 GMM  CAJ   C  CH2   0  -0.406   -2.6655    8.8580  -21.9549
 GMM  CAK   C  CH2   0  -0.411   -2.8056    8.0445  -20.6746
 GMM  CAL   C  CH2   0  -0.411   -2.6488    8.8827  -19.4122
 GMM  CAM   C  CH2   0  -0.412   -2.7882    8.0772  -18.1266
 GMM  CAN   C  CH2   0  -0.411   -2.6049    8.9213  -16.8719
 GMM  CAO   C  CH2   0  -0.412   -2.7438    8.1312  -15.5765
 GMM  CAP   C  CH2   0  -0.411   -2.5093    8.9844  -14.3367
 GMM  CAQ   C  CH2   0  -0.412   -2.6597    8.2248  -13.0242
 GMM  CAR   C  CH2   0  -0.412   -2.3045    9.0771  -11.8121
 GMM  CAS   C  CH2   0  -0.412   -2.5300    8.3841  -10.4731
 GMM  CAT   C  CH2   0  -0.413   -1.9642    9.1811   -9.3032
 GMM  CAU   C  CH2   0  -0.413   -2.3371    8.6266   -7.9343
 GMM  CAV   C  CH2   0  -0.413   -1.6568    9.3718   -6.7929
 GMM  CAW   C  CH2   0  -0.414   -2.0794    8.8963   -5.4086
 GMM  CAX   C  CH2   0  -0.414   -1.3445    9.6216   -4.2888
 GMM  CAY   C  CH2   0  -0.488   -1.7821    9.1807   -2.8909
 GMM  CAZ   C  C1    0  -0.213   -1.0633    9.9406   -1.8204
 GMM  CBA   C  C1    0  -0.214   -0.2392    9.4601   -0.8902
 GMM  CBB   C  CH2   0  -0.487    0.1316    8.0317   -0.6390
 GMM  CBC   C  CH2   0  -0.412   -0.3122    7.5693    0.7499
 GMM  CBD   C  CH2   0  -0.412    0.0957    6.1361    1.0685
 GMM  CBE   C  CH2   0  -0.411   -0.3186    5.6986    2.4679
 GMM  CBF   C  CH2   0  -0.409    0.0566    4.2564    2.7887
 GMM  CBG   C  CH2   0  -0.418   -0.3352    3.8343    4.1996
 GMM  CBH   C  CH2   0  -0.411   -0.0131    2.3733    4.4935
 GMM  CBI   C  CH2   0  -0.501   -0.4290    1.9071    5.8935
 GMM  CBJ   C  C1    0  -0.222    0.3324    2.5857    6.9913
 GMM  CBK   C  C1    0  -0.206    1.2717    2.0469    7.7693
 GMM  CBL   C  CH2   0  -0.490    1.7608    0.6323    7.7643
 GMM  CBM   C  CH2   0  -0.414    1.5524   -0.0609    9.1117
 GMM  CBN   C  CH2   0  -0.413    1.9849   -1.5210    9.0960
 GMM  CBO   C  CH2   0  -0.412    1.8435   -2.2045   10.4506
 GMM  CBP   C  CH2   0  -0.410    2.1514   -3.6955   10.4065
 GMM  CBQ   C  CH2   0  -0.417    2.1349   -4.3583   11.7794
 GMM  CBR   C  CH2   0  -0.429    2.3110   -5.8710   11.7070
 GMM  CBS   C  CH2   0  -0.428    2.5644   -6.5371   13.0570
 GMM  CBT   C  CH2   0  -0.429    1.4999   -6.2794   14.1201
 GMM  CBU   C  CH2   0  -0.417    0.0994   -6.7543   13.7490
 GMM  CBV   C  CH2   0  -0.408   -0.8997   -6.5373   14.8787
 GMM  CBW   C  CH2   0  -0.412   -2.3217   -6.9698   14.5450
 GMM  CBX   C  CH2   0  -0.411   -3.2896   -6.7310   15.6974
 GMM  CBY   C  CH2   0  -0.413   -4.7284   -7.1273   15.3927
 GMM  CBZ   C  CH2   0  -0.411   -5.6674   -6.8706   16.5650
 GMM  CCA   C  CH2   0  -0.413   -7.1209   -7.2246   16.2804
 GMM  CCB   C  CH2   0  -0.414   -8.0332   -6.9747   17.4749
 GMM  CCC   C  CH2   0  -0.410   -9.5006   -7.2681   17.1919
 GMM  CCD   C  CH2   0  -0.453  -10.3777   -7.0720   18.4228
 GMM  CCE   C  CH1   0   0.038  -11.8729   -7.1896   18.1360
 GMM  OCF   O  OH1   0  -0.667  -12.2098   -8.4057   17.5107
 GMM  CCG   C  CH1   0  -0.389  -12.7226   -6.9006   19.3932
 GMM  CCH   C  CH2   0  -0.416  -14.2250   -6.9338   19.0899
 GMM  CCI   C  CH2   0  -0.446  -15.1288   -6.6476   20.2873
 GMM  CCJ   C  CH2   0  -0.414  -14.9154   -5.2852   20.9352
 GMM  CCK   C  CH2   0  -0.405  -15.9177   -4.9974   22.0453
 GMM  CCL   C  CH2   0  -0.412  -15.7155   -3.6335   22.6914
 GMM  CCM   C  CH2   0  -0.409  -16.6664   -3.3719   23.8523
 GMM  CCN   C  CH2   0  -0.418  -16.4379   -2.0261   24.5289
 GMM  CCO   C  CH3   0  -0.662  -17.3934   -1.7774   25.6879
 GMM  CCQ   C  C     0   0.592  -12.3944   -7.8897   20.4834
 GMM  OCR   O  O     0  -0.456  -12.5855   -9.0810   20.3878
 GMM  OCS   O  O2    0  -0.445  -11.8632   -7.3213   21.5573
 GMM  CCT   C  CH2   0  -0.224  -11.5552   -8.1440   22.6852
 GMM  CCU   C  CH1   0  -0.079  -12.8004   -8.3582   23.5445
 GMM  OCV   O  O2    0  -0.478  -13.4510   -7.1505   23.8672
 GMM  CCW   C  CH1   0   0.271  -12.7613   -6.2967   24.7519
 GMM  OCX   O  OH1   0  -0.639  -13.5027   -5.1471   24.9106
 GMM  CCY   C  CH1   0  -0.057  -12.4946   -7.0196   26.0793
 GMM  OCZ   O  OH1   0  -0.654  -11.8379   -6.1866   26.9958
 GMM  CDA   C  CH1   0  -0.024  -11.7420   -8.3300   25.8375
 GMM  ODB   O  OH1   0  -0.655  -11.5048   -9.0320   27.0291
 GMM  CDC   C  CH1   0  -0.001  -12.5019   -9.1713   24.8160
 GMM  ODD   O  OH1   0  -0.659  -11.7487  -10.3231   24.5391
 GMM  HAH1  H  HCH3  0   0.225   -2.7434    8.2342  -25.3876
 GMM  HAH2  H  HCH3  0   0.215   -1.6911    9.3538  -24.5274
 GMM  HAH3  H  HCH3  0   0.215   -3.4308    9.6219  -24.5485
 GMM  HAI1  H  HCH2  0   0.210   -3.7700    7.5146  -23.2201
 GMM  HAI2  H  HCH2  0   0.209   -2.0445    7.2316  -23.2158
 GMM  HAJ1  H  HCH2  0   0.205   -1.6933    9.3642  -21.9584
 GMM  HAJ2  H  HCH2  0   0.205   -3.4191    9.6538  -21.9640
 GMM  HAK1  H  HCH2  0   0.206   -3.7828    7.5485  -20.6640
 GMM  HAK2  H  HCH2  0   0.206   -2.0595    7.2417  -20.6716
 GMM  HAL1  H  HCH2  0   0.206   -3.3918    9.6882  -19.4170
 GMM  HAL2  H  HCH2  0   0.205   -1.6701    9.3759  -19.4252
 GMM  HAM1  H  HCH2  0   0.206   -3.7725    7.5961  -18.1037
 GMM  HAM2  H  HCH2  0   0.206   -2.0541    7.2636  -18.1267
 GMM  HAN1  H  HCH2  0   0.205   -1.6183    9.3978  -16.8990
 GMM  HAN2  H  HCH2  0   0.206   -3.3340    9.7395  -16.8757
 GMM  HAO1  H  HCH2  0   0.206   -3.7410    7.6794  -15.5304
 GMM  HAO2  H  HCH2  0   0.205   -2.0331    7.2971  -15.5818
 GMM  HAP1  H  HCH2  0   0.206   -3.2044    9.8316  -14.3428
 GMM  HAP2  H  HCH2  0   0.205   -1.5050    9.4200  -14.3867
 GMM  HAQ1  H  HCH2  0   0.206   -3.6866    7.8546  -12.9317
 GMM  HAQ2  H  HCH2  0   0.205   -2.0163    7.3381  -13.0397
 GMM  HAR1  H  HCH2  0   0.205   -1.2548    9.3812  -11.8906
 GMM  HAR2  H  HCH2  0   0.207   -2.8891   10.0033  -11.8342
 GMM  HAS1  H  HCH2  0   0.206   -2.0715    7.3896  -10.4886
 GMM  HAS2  H  HCH2  0   0.207   -3.6035    8.2211  -10.3261
 GMM  HAT1  H  HCH2  0   0.207   -0.8732    9.2197   -9.3955
 GMM  HAT2  H  HCH2  0   0.206   -2.3061   10.2199   -9.3729
 GMM  HAU1  H  HCH2  0   0.207   -3.4246    8.6755   -7.8098
 GMM  HAU2  H  HCH2  0   0.207   -2.0749    7.5641   -7.8808
 GMM  HAV1  H  HCH2  0   0.207   -1.8662   10.4434   -6.8837
 GMM  HAV2  H  HCH2  0   0.207   -0.5706    9.2689   -6.8944
 GMM  HAW1  H  HCH2  0   0.209   -3.1594    9.0373   -5.2899
 GMM  HAW2  H  HCH2  0   0.209   -1.9025    7.8186   -5.3210
 GMM  HAX1  H  HCH2  0   0.212   -1.4996   10.7010   -4.3917
 GMM  HAX2  H  HCH2  0   0.215   -0.2672    9.4584   -4.3947
 GMM  HAY1  H  HCH2  0   0.227   -2.8602    9.3505   -2.7923
 GMM  HAY2  H  HCH2  0   0.229   -1.6302    8.1043   -2.7841
 GMM  HAZ   H  H     0   0.226   -1.2257   11.0159   -1.8371
 GMM  HBA   H  H     0   0.226    0.2102   10.1744   -0.2043
 GMM  HBB1  H  HCH2  0   0.226    1.2199    7.9259   -0.7124
 GMM  HBB2  H  HCH2  0   0.228   -0.2936    7.3721   -1.3990
 GMM  HBC1  H  HCH2  0   0.212    0.1086    8.2424    1.5046
 GMM  HBC2  H  HCH2  0   0.215   -1.3998    7.6663    0.8284
 GMM  HBD1  H  HCH2  0   0.208   -0.3459    5.4594    0.3289
 GMM  HBD2  H  HCH2  0   0.208    1.1815    6.0348    0.9630
 GMM  HBE1  H  HCH2  0   0.207   -1.4012    5.8229    2.5810
 GMM  HBE2  H  HCH2  0   0.207    0.1413    6.3659    3.2050
 GMM  HBF1  H  HCH2  0   0.206   -0.4218    3.5887    2.0638
 GMM  HBF2  H  HCH2  0   0.207    1.1361    4.1229    2.6577
 GMM  HBG1  H  HCH2  0   0.206   -1.4088    4.0000    4.3438
 GMM  HBG2  H  HCH2  0   0.213    0.1723    4.4835    4.9200
 GMM  HBH1  H  HCH2  0   0.218   -0.5186    1.7445    3.7539
 GMM  HBH2  H  HCH2  0   0.213    1.0597    2.1983    4.3638
 GMM  HBI1  H  HCH2  0   0.227   -1.4990    2.1017    6.0237
 GMM  HBI2  H  HCH2  0   0.237   -0.3060    0.8244    5.9535
 GMM  HBJ   H  H     0   0.229    0.0990    3.6350    7.1483
 GMM  HBK   H  H     0   0.226    1.7380    2.6907    8.5116
 GMM  HBL1  H  HCH2  0   0.228    2.8312    0.6227    7.5290
 GMM  HBL2  H  HCH2  0   0.228    1.2731    0.0503    6.9794
 GMM  HBM1  H  HCH2  0   0.212    2.1030    0.4791    9.8895
 GMM  HBM2  H  HCH2  0   0.215    0.4951    0.0000    9.3889
 GMM  HBN1  H  HCH2  0   0.208    1.3914   -2.0609    8.3497
 GMM  HBN2  H  HCH2  0   0.209    3.0261   -1.5922    8.7622
 GMM  HBO1  H  HCH2  0   0.207    2.5054   -1.7146   11.1734
 GMM  HBO2  H  HCH2  0   0.207    0.8252   -2.0585   10.8273
 GMM  HBP1  H  HCH2  0   0.206    3.1338   -3.8542    9.9484
 GMM  HBP2  H  HCH2  0   0.207    1.4285   -4.1922    9.7494
 GMM  HBQ1  H  HCH2  0   0.210    1.1948   -4.1163   12.2859
 GMM  HBQ2  H  HCH2  0   0.206    2.9305   -3.9239   12.3958
 GMM  HBR1  H  HCH2  0   0.211    1.4309   -6.3122   11.2276
 GMM  HBR2  H  HCH2  0   0.216    3.1530   -6.1002   11.0457
 GMM  HBS1  H  HCH2  0   0.214    2.6671   -7.6166   12.9075
 GMM  HBS2  H  HCH2  0   0.214    3.5307   -6.1942   13.4413
 GMM  HBT1  H  HCH2  0   0.217    1.8072   -6.7767   15.0460
 GMM  HBT2  H  HCH2  0   0.211    1.4629   -5.2109   14.3560
 GMM  HBU1  H  HCH2  0   0.206    0.1299   -7.8170   13.4843
 GMM  HBU2  H  HCH2  0   0.211   -0.2508   -6.2302   12.8532
 GMM  HBV1  H  HCH2  0   0.206   -0.5578   -7.0759   15.7699
 GMM  HBV2  H  HCH2  0   0.205   -0.9037   -5.4764   15.1533
 GMM  HBW1  H  HCH2  0   0.206   -2.6691   -6.4282   13.6580
 GMM  HBW2  H  HCH2  0   0.206   -2.3293   -8.0313   14.2743
 GMM  HBX1  H  HCH2  0   0.206   -2.9420   -7.2811   16.5794
 GMM  HBX2  H  HCH2  0   0.205   -3.2607   -5.6714   15.9751
 GMM  HBY1  H  HCH2  0   0.206   -4.7677   -8.1873   15.1188
 GMM  HBY2  H  HCH2  0   0.206   -5.0809   -6.5743   14.5147
 GMM  HBZ1  H  HCH2  0   0.206   -5.6041   -5.8146   16.8507
 GMM  HBZ2  H  HCH2  0   0.206   -5.3197   -7.4378   17.4360
 GMM  HCA1  H  HCH2  0   0.207   -7.4756   -6.6437   15.4214
 GMM  HCA2  H  HCH2  0   0.207   -7.1915   -8.2768   15.9837
 GMM  HCB1  H  HCH2  0   0.208   -7.6950   -7.5852   18.3199
 GMM  HCB2  H  HCH2  0   0.208   -7.9288   -5.9327   17.7972
 GMM  HCC1  H  HCH2  0   0.210   -9.8505   -6.6163   16.3834
 GMM  HCC2  H  HCH2  0   0.214   -9.6041   -8.2925   16.8246
 GMM  HCD1  H  HCH2  0   0.226  -10.1915   -6.0792   18.8449
 GMM  HCD2  H  HCH2  0   0.221  -10.0740   -7.7909   19.1939
 GMM  HCE   H  HCH1  0   0.236  -12.1337   -6.4114   17.4100
 GMM  HCF   H  HOH1  0   0.441  -12.0645   -9.1250   18.1358
 GMM  HCG   H  HCH1  0   0.269  -12.4479   -5.8987   19.7310
 GMM  HCH1  H  HCH2  0   0.231  -14.4169   -6.1925   18.3080
 GMM  HCH2  H  HCH2  0   0.235  -14.4865   -7.9048   18.6660
 GMM  HCI1  H  HCH2  0   0.217  -15.0099   -7.4298   21.0455
 GMM  HCI2  H  HCH2  0   0.226  -16.1671   -6.7241   19.9498
 GMM  HCJ1  H  HCH2  0   0.203  -14.9774   -4.5030   20.1696
 GMM  HCJ2  H  HCH2  0   0.219  -13.9088   -5.2277   21.3590
 GMM  HCK1  H  HCH2  0   0.199  -16.9378   -5.0685   21.6508
 GMM  HCK2  H  HCH2  0   0.210  -15.8267   -5.7746   22.8106
 GMM  HCL1  H  HCH2  0   0.201  -15.8362   -2.8478   21.9372
 GMM  HCL2  H  HCH2  0   0.211  -14.6845   -3.5616   23.0498
 GMM  HCM1  H  HCH2  0   0.200  -16.5583   -4.1711   24.5951
 GMM  HCM2  H  HCH2  0   0.205  -17.7023   -3.4299   23.4990
 GMM  HCN1  H  HCH2  0   0.209  -16.5413   -1.2260   23.7892
 GMM  HCN2  H  HCH2  0   0.209  -15.4046   -1.9758   24.8865
 GMM  HCO1  H  HCH3  0   0.225  -17.2104   -0.8124   26.1619
 GMM  HCO2  H  HCH3  0   0.215  -18.4316   -1.7881   25.3499
 GMM  HCO3  H  HCH3  0   0.215  -17.2900   -2.5477   26.4544
 GMM  HCT1  H  HCH2  0   0.264  -11.1476   -9.1031   22.3691
 GMM  HCT2  H  HCH2  0   0.262  -10.7666   -7.6095   23.2135
 GMM  HCU   H  HCH1  0   0.270  -13.5277   -8.9185   22.9498
 GMM  HCW   H  HCH1  0   0.210  -11.8057   -5.9713   24.3152
 GMM  HCX   H  HOH1  0   0.451  -14.3272   -5.3526   25.3670
 GMM  HCY   H  HCH1  0   0.241  -13.4683   -7.2574   26.5301
 GMM  HCZ   H  HOH1  0   0.447  -10.9550   -5.9867   26.6652
 GMM  HDA   H  HCH1  0   0.237  -10.7455   -8.0936   25.4407
 GMM  HDB   H  HOH1  0   0.445  -12.3511   -9.2495   27.4359
 GMM  HDC   H  HCH1  0   0.236  -13.4742   -9.4358   25.2606
 GMM  HDD   H  HOH1  0   0.458  -12.3002  -10.9419   24.0497

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
 GMM  CAH  CAI   single  1.522  0.020  1.522
 GMM  CAH  HAH1  single  0.970  0.020  1.090
 GMM  CAH  HAH2  single  0.970  0.020  1.090
 GMM  CAH  HAH3  single  0.970  0.020  1.090
 GMM  CAI  CAJ   single  1.524  0.020  1.524
 GMM  CAI  HAI1  single  0.970  0.020  1.090
 GMM  CAI  HAI2  single  0.970  0.020  1.090
 GMM  CAJ  CAK   single  1.523  0.020  1.523
 GMM  CAJ  HAJ1  single  0.970  0.020  1.090
 GMM  CAJ  HAJ2  single  0.970  0.020  1.090
 GMM  CAK  CAL   single  1.523  0.020  1.523
 GMM  CAK  HAK1  single  0.970  0.020  1.090
 GMM  CAK  HAK2  single  0.970  0.020  1.090
 GMM  CAL  CAM   single  1.524  0.020  1.524
 GMM  CAL  HAL1  single  0.970  0.020  1.090
 GMM  CAL  HAL2  single  0.970  0.020  1.090
 GMM  CAM  CAN   single  1.523  0.020  1.523
 GMM  CAM  HAM1  single  0.970  0.020  1.090
 GMM  CAM  HAM2  single  0.970  0.020  1.090
 GMM  CAN  CAO   single  1.524  0.020  1.524
 GMM  CAN  HAN1  single  0.970  0.020  1.090
 GMM  CAN  HAN2  single  0.970  0.020  1.090
 GMM  CAO  CAP   single  1.523  0.020  1.523
 GMM  CAO  HAO1  single  0.970  0.020  1.090
 GMM  CAO  HAO2  single  0.970  0.020  1.090
 GMM  CAP  CAQ   single  1.524  0.020  1.524
 GMM  CAP  HAP1  single  0.970  0.020  1.090
 GMM  CAP  HAP2  single  0.970  0.020  1.090
 GMM  CAQ  CAR   single  1.524  0.020  1.524
 GMM  CAQ  HAQ1  single  0.970  0.020  1.090
 GMM  CAQ  HAQ2  single  0.970  0.020  1.090
 GMM  CAR  CAS   single  1.524  0.020  1.524
 GMM  CAR  HAR1  single  0.970  0.020  1.090
 GMM  CAR  HAR2  single  0.970  0.020  1.090
 GMM  CAS  CAT   single  1.524  0.020  1.524
 GMM  CAS  HAS1  single  0.970  0.020  1.090
 GMM  CAS  HAS2  single  0.970  0.020  1.090
 GMM  CAT  CAU   single  1.523  0.020  1.523
 GMM  CAT  HAT1  single  0.970  0.020  1.090
 GMM  CAT  HAT2  single  0.970  0.020  1.090
 GMM  CAU  CAV   single  1.524  0.020  1.524
 GMM  CAU  HAU1  single  0.970  0.020  1.090
 GMM  CAU  HAU2  single  0.970  0.020  1.090
 GMM  CAV  CAW   single  1.523  0.020  1.523
 GMM  CAV  HAV1  single  0.970  0.020  1.090
 GMM  CAV  HAV2  single  0.970  0.020  1.090
 GMM  CAW  CAX   single  1.523  0.020  1.523
 GMM  CAW  HAW1  single  0.970  0.020  1.090
 GMM  CAW  HAW2  single  0.970  0.020  1.090
 GMM  CAX  CAY   single  1.530  0.020  1.530
 GMM  CAX  HAX1  single  0.970  0.020  1.090
 GMM  CAX  HAX2  single  0.970  0.020  1.090
 GMM  CAY  CAZ   single  1.497  0.020  1.497
 GMM  CAY  HAY1  single  0.970  0.020  1.090
 GMM  CAY  HAY2  single  0.970  0.020  1.090
 GMM  CAZ  CBA   double  1.332  0.020  1.332
 GMM  CAZ  HAZ   single  0.930  0.020  1.080
 GMM  CBA  CBB   single  1.497  0.020  1.497
 GMM  CBA  HBA   single  0.930  0.020  1.080
 GMM  CBB  CBC   single  1.530  0.020  1.530
 GMM  CBB  HBB1  single  0.970  0.020  1.090
 GMM  CBB  HBB2  single  0.970  0.020  1.090
 GMM  CBC  CBD   single  1.524  0.020  1.524
 GMM  CBC  HBC1  single  0.970  0.020  1.090
 GMM  CBC  HBC2  single  0.970  0.020  1.090
 GMM  CBD  CBE   single  1.524  0.020  1.524
 GMM  CBD  HBD1  single  0.970  0.020  1.090
 GMM  CBD  HBD2  single  0.970  0.020  1.090
 GMM  CBE  CBF   single  1.524  0.020  1.524
 GMM  CBE  HBE1  single  0.970  0.020  1.090
 GMM  CBE  HBE2  single  0.970  0.020  1.090
 GMM  CBF  CBG   single  1.524  0.020  1.524
 GMM  CBF  HBF1  single  0.970  0.020  1.090
 GMM  CBF  HBF2  single  0.970  0.020  1.090
 GMM  CBG  CBH   single  1.525  0.020  1.525
 GMM  CBG  HBG1  single  0.970  0.020  1.090
 GMM  CBG  HBG2  single  0.970  0.020  1.090
 GMM  CBH  CBI   single  1.533  0.020  1.533
 GMM  CBH  HBH1  single  0.970  0.020  1.090
 GMM  CBH  HBH2  single  0.970  0.020  1.090
 GMM  CBI  CBJ   single  1.498  0.020  1.498
 GMM  CBI  HBI1  single  0.970  0.020  1.090
 GMM  CBI  HBI2  single  0.970  0.020  1.090
 GMM  CBJ  CBK   double  1.333  0.020  1.333
 GMM  CBJ  HBJ   single  0.930  0.020  1.080
 GMM  CBK  CBL   single  1.497  0.020  1.497
 GMM  CBK  HBK   single  0.930  0.020  1.080
 GMM  CBL  CBM   single  1.530  0.020  1.530
 GMM  CBL  HBL1  single  0.970  0.020  1.090
 GMM  CBL  HBL2  single  0.970  0.020  1.090
 GMM  CBM  CBN   single  1.523  0.020  1.523
 GMM  CBM  HBM1  single  0.970  0.020  1.090
 GMM  CBM  HBM2  single  0.970  0.020  1.090
 GMM  CBN  CBO   single  1.524  0.020  1.524
 GMM  CBN  HBN1  single  0.970  0.020  1.090
 GMM  CBN  HBN2  single  0.970  0.020  1.090
 GMM  CBO  CBP   single  1.523  0.020  1.523
 GMM  CBO  HBO1  single  0.970  0.020  1.090
 GMM  CBO  HBO2  single  0.970  0.020  1.090
 GMM  CBP  CBQ   single  1.525  0.020  1.525
 GMM  CBP  HBP1  single  0.970  0.020  1.090
 GMM  CBP  HBP2  single  0.970  0.020  1.090
 GMM  CBQ  CBR   single  1.525  0.020  1.525
 GMM  CBQ  HBQ1  single  0.970  0.020  1.090
 GMM  CBQ  HBQ2  single  0.970  0.020  1.090
 GMM  CBR  CBS   single  1.527  0.020  1.527
 GMM  CBR  HBR1  single  0.970  0.020  1.090
 GMM  CBR  HBR2  single  0.970  0.020  1.090
 GMM  CBS  CBT   single  1.526  0.020  1.526
 GMM  CBS  HBS1  single  0.970  0.020  1.090
 GMM  CBS  HBS2  single  0.970  0.020  1.090
 GMM  CBT  CBU   single  1.525  0.020  1.525
 GMM  CBT  HBT1  single  0.970  0.020  1.090
 GMM  CBT  HBT2  single  0.970  0.020  1.090
 GMM  CBU  CBV   single  1.524  0.020  1.524
 GMM  CBU  HBU1  single  0.970  0.020  1.090
 GMM  CBU  HBU2  single  0.970  0.020  1.090
 GMM  CBV  CBW   single  1.523  0.020  1.523
 GMM  CBV  HBV1  single  0.970  0.020  1.090
 GMM  CBV  HBV2  single  0.970  0.020  1.090
 GMM  CBW  CBX   single  1.524  0.020  1.524
 GMM  CBW  HBW1  single  0.970  0.020  1.090
 GMM  CBW  HBW2  single  0.970  0.020  1.090
 GMM  CBX  CBY   single  1.523  0.020  1.523
 GMM  CBX  HBX1  single  0.970  0.020  1.090
 GMM  CBX  HBX2  single  0.970  0.020  1.090
 GMM  CBY  CBZ   single  1.524  0.020  1.524
 GMM  CBY  HBY1  single  0.970  0.020  1.090
 GMM  CBY  HBY2  single  0.970  0.020  1.090
 GMM  CBZ  CCA   single  1.523  0.020  1.523
 GMM  CBZ  HBZ1  single  0.970  0.020  1.090
 GMM  CBZ  HBZ2  single  0.970  0.020  1.090
 GMM  CCA  CCB   single  1.524  0.020  1.524
 GMM  CCA  HCA1  single  0.970  0.020  1.090
 GMM  CCA  HCA2  single  0.970  0.020  1.090
 GMM  CCB  CCC   single  1.523  0.020  1.523
 GMM  CCB  HCB1  single  0.970  0.020  1.090
 GMM  CCB  HCB2  single  0.970  0.020  1.090
 GMM  CCC  CCD   single  1.524  0.020  1.524
 GMM  CCC  HCC1  single  0.970  0.020  1.090
 GMM  CCC  HCC2  single  0.970  0.020  1.090
 GMM  CCD  CCE   single  1.527  0.020  1.527
 GMM  CCD  HCD1  single  0.970  0.020  1.090
 GMM  CCD  HCD2  single  0.970  0.020  1.090
 GMM  CCE  OCF   single  1.408  0.020  1.408
 GMM  CCE  CCG   single  1.545  0.020  1.545
 GMM  CCE  HCE   single  0.970  0.020  1.090
 GMM  OCF  HCF   single  0.850  0.020  0.980
 GMM  CCG  CCH   single  1.533  0.020  1.533
 GMM  CCG  CCQ   single  1.508  0.020  1.508
 GMM  CCG  HCG   single  0.970  0.020  1.090
 GMM  CCH  CCI   single  1.527  0.020  1.527
 GMM  CCH  HCH1  single  0.970  0.020  1.090
 GMM  CCH  HCH2  single  0.970  0.020  1.090
 GMM  CCI  CCJ   single  1.524  0.020  1.524
 GMM  CCI  HCI1  single  0.970  0.020  1.090
 GMM  CCI  HCI2  single  0.970  0.020  1.090
 GMM  CCJ  CCK   single  1.523  0.020  1.523
 GMM  CCJ  HCJ1  single  0.970  0.020  1.090
 GMM  CCJ  HCJ2  single  0.970  0.020  1.090
 GMM  CCK  CCL   single  1.523  0.020  1.523
 GMM  CCK  HCK1  single  0.970  0.020  1.090
 GMM  CCK  HCK2  single  0.970  0.020  1.090
 GMM  CCL  CCM   single  1.523  0.020  1.523
 GMM  CCL  HCL1  single  0.970  0.020  1.090
 GMM  CCL  HCL2  single  0.970  0.020  1.090
 GMM  CCM  CCN   single  1.524  0.020  1.524
 GMM  CCM  HCM1  single  0.970  0.020  1.090
 GMM  CCM  HCM2  single  0.970  0.020  1.090
 GMM  CCN  CCO   single  1.523  0.020  1.523
 GMM  CCN  HCN1  single  0.970  0.020  1.090
 GMM  CCN  HCN2  single  0.970  0.020  1.090
 GMM  CCO  HCO1  single  0.970  0.020  1.090
 GMM  CCO  HCO2  single  0.970  0.020  1.090
 GMM  CCO  HCO3  single  0.970  0.020  1.090
 GMM  CCQ  OCR   double  1.210  0.020  1.210
 GMM  CCQ  OCS   single  1.326  0.020  1.326
 GMM  OCS  CCT   single  1.430  0.020  1.430
 GMM  CCT  CCU   single  1.528  0.020  1.528
 GMM  CCT  HCT1  single  0.970  0.020  1.090
 GMM  CCT  HCT2  single  0.970  0.020  1.090
 GMM  CCU  OCV   single  1.409  0.020  1.409
 GMM  CCU  CDC   single  1.539  0.020  1.539
 GMM  CCU  HCU   single  0.970  0.020  1.090
 GMM  OCV  CCW   single  1.410  0.020  1.410
 GMM  CCW  OCX   single  1.377  0.020  1.377
 GMM  CCW  CCY   single  1.535  0.020  1.535
 GMM  CCW  HCW   single  0.970  0.020  1.090
 GMM  OCX  HCX   single  0.850  0.020  0.980
 GMM  CCY  OCZ   single  1.402  0.020  1.402
 GMM  CCY  CDA   single  1.530  0.020  1.530
 GMM  CCY  HCY   single  0.970  0.020  1.090
 GMM  OCZ  HCZ   single  0.850  0.020  0.980
 GMM  CDA  ODB   single  1.403  0.020  1.403
 GMM  CDA  CDC   single  1.526  0.020  1.526
 GMM  CDA  HDA   single  0.970  0.020  1.090
 GMM  ODB  HDB   single  0.850  0.020  0.980
 GMM  CDC  ODD   single  1.404  0.020  1.404
 GMM  CDC  HDC   single  0.970  0.020  1.090
 GMM  ODD  HDD   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
 GMM  HAH3  CAH  HAH2  107.45  3.000
 GMM  HAH3  CAH  HAH1  107.62  3.000
 GMM  HAH2  CAH  HAH1  107.57  3.000
 GMM  HAH3  CAH  CAI   111.21  3.000
 GMM  HAH2  CAH  CAI   111.07  3.000
 GMM  HAH1  CAH  CAI   111.72  3.000
 GMM  HAI2  CAI  HAI1  106.02  3.000
 GMM  HAI2  CAI  CAJ   109.27  3.000
 GMM  HAI1  CAI  CAJ   109.34  3.000
 GMM  HAI2  CAI  CAH   109.54  3.000
 GMM  HAI1  CAI  CAH   109.65  3.000
 GMM  CAJ   CAI  CAH   112.79  3.000
 GMM  HAJ2  CAJ  HAJ1  105.93  3.000
 GMM  HAJ2  CAJ  CAK   109.36  3.000
 GMM  HAJ1  CAJ  CAK   109.32  3.000
 GMM  HAJ2  CAJ  CAI   109.28  3.000
 GMM  HAJ1  CAJ  CAI   109.21  3.000
 GMM  CAK   CAJ  CAI   113.47  3.000
 GMM  HAK2  CAK  HAK1  105.99  3.000
 GMM  HAK2  CAK  CAL   109.31  3.000
 GMM  HAK1  CAK  CAL   109.44  3.000
 GMM  HAK2  CAK  CAJ   109.33  3.000
 GMM  HAK1  CAK  CAJ   109.37  3.000
 GMM  CAL   CAK  CAJ   113.15  3.000
 GMM  HAL2  CAL  HAL1  105.94  3.000
 GMM  HAL2  CAL  CAM   109.24  3.000
 GMM  HAL1  CAL  CAM   109.28  3.000
 GMM  HAL2  CAL  CAK   109.25  3.000
 GMM  HAL1  CAL  CAK   109.33  3.000
 GMM  CAM   CAL  CAK   113.52  3.000
 GMM  HAM2  CAM  HAM1  106.01  3.000
 GMM  HAM2  CAM  CAN   109.33  3.000
 GMM  HAM1  CAM  CAN   109.52  3.000
 GMM  HAM2  CAM  CAL   109.34  3.000
 GMM  HAM1  CAM  CAL   109.39  3.000
 GMM  CAN   CAM  CAL   113.03  3.000
 GMM  HAN2  CAN  HAN1  105.91  3.000
 GMM  HAN2  CAN  CAO   109.23  3.000
 GMM  HAN1  CAN  CAO   109.18  3.000
 GMM  HAN2  CAN  CAM   109.32  3.000
 GMM  HAN1  CAN  CAM   109.20  3.000
 GMM  CAO   CAN  CAM   113.70  3.000
 GMM  HAO2  CAO  HAO1  106.05  3.000
 GMM  HAO2  CAO  CAP   109.30  3.000
 GMM  HAO1  CAO  CAP   109.68  3.000
 GMM  HAO2  CAO  CAN   109.36  3.000
 GMM  HAO1  CAO  CAN   109.42  3.000
 GMM  CAP   CAO  CAN   112.80  3.000
 GMM  HAP2  CAP  HAP1  105.89  3.000
 GMM  HAP2  CAP  CAQ   109.14  3.000
 GMM  HAP1  CAP  CAQ   109.12  3.000
 GMM  HAP2  CAP  CAO   109.06  3.000
 GMM  HAP1  CAP  CAO   109.32  3.000
 GMM  CAQ   CAP  CAO   113.99  3.000
 GMM  HAQ2  CAQ  HAQ1  106.15  3.000
 GMM  HAQ2  CAQ  CAR   109.09  3.000
 GMM  HAQ1  CAQ  CAR   109.90  3.000
 GMM  HAQ2  CAQ  CAP   109.47  3.000
 GMM  HAQ1  CAQ  CAP   109.49  3.000
 GMM  CAR   CAQ  CAP   112.54  3.000
 GMM  HAR2  CAR  HAR1  105.98  3.000
 GMM  HAR2  CAR  CAS   108.85  3.000
 GMM  HAR1  CAR  CAS   109.32  3.000
 GMM  HAR2  CAR  CAQ   109.42  3.000
 GMM  HAR1  CAR  CAQ   108.75  3.000
 GMM  CAS   CAR  CAQ   114.20  3.000
 GMM  HAS2  CAS  HAS1  106.08  3.000
 GMM  HAS2  CAS  CAT   109.78  3.000
 GMM  HAS1  CAS  CAT   109.28  3.000
 GMM  HAS2  CAS  CAR   109.29  3.000
 GMM  HAS1  CAS  CAR   109.78  3.000
 GMM  CAT   CAS  CAR   112.43  3.000
 GMM  HAT2  CAT  HAT1  105.78  3.000
 GMM  HAT2  CAT  CAU   109.02  3.000
 GMM  HAT1  CAT  CAU   109.41  3.000
 GMM  HAT2  CAT  CAS   109.33  3.000
 GMM  HAT1  CAT  CAS   108.87  3.000
 GMM  CAU   CAT  CAS   114.11  3.000
 GMM  HAU2  CAU  HAU1  105.98  3.000
 GMM  HAU2  CAU  CAV   109.32  3.000
 GMM  HAU1  CAU  CAV   109.65  3.000
 GMM  HAU2  CAU  CAT   109.77  3.000
 GMM  HAU1  CAU  CAT   109.20  3.000
 GMM  CAV   CAU  CAT   112.70  3.000
 GMM  HAV2  CAV  HAV1  105.88  3.000
 GMM  HAV2  CAV  CAW   109.26  3.000
 GMM  HAV1  CAV  CAW   109.12  3.000
 GMM  HAV2  CAV  CAU   109.11  3.000
 GMM  HAV1  CAV  CAU   109.32  3.000
 GMM  CAW   CAV  CAU   113.84  3.000
 GMM  HAW2  CAW  HAW1  106.09  3.000
 GMM  HAW2  CAW  CAX   109.37  3.000
 GMM  HAW1  CAW  CAX   109.56  3.000
 GMM  HAW2  CAW  CAV   109.56  3.000
 GMM  HAW1  CAW  CAV   109.37  3.000
 GMM  CAX   CAW  CAV   112.68  3.000
 GMM  HAX2  CAX  HAX1  106.09  3.000
 GMM  HAX2  CAX  CAY   109.08  3.000
 GMM  HAX1  CAX  CAY   109.23  3.000
 GMM  HAX2  CAX  CAW   109.44  3.000
 GMM  HAX1  CAX  CAW   109.38  3.000
 GMM  CAY   CAX  CAW   113.36  3.000
 GMM  HAY2  CAY  HAY1  106.31  3.000
 GMM  HAY2  CAY  CAZ   111.32  3.000
 GMM  HAY1  CAY  CAZ   109.23  3.000
 GMM  HAY2  CAY  CAX   109.49  3.000
 GMM  HAY1  CAY  CAX   108.60  3.000
 GMM  CAZ   CAY  CAX   111.71  3.000
 GMM  HAZ   CAZ  CBA   117.36  3.000
 GMM  HAZ   CAZ  CAY   114.79  3.000
 GMM  CBA   CAZ  CAY   127.83  3.000
 GMM  HBA   CBA  CBB   114.75  3.000
 GMM  HBA   CBA  CAZ   117.32  3.000
 GMM  CBB   CBA  CAZ   127.91  3.000
 GMM  HBB2  CBB  HBB1  106.35  3.000
 GMM  HBB2  CBB  CBC   109.65  3.000
 GMM  HBB1  CBB  CBC   108.65  3.000
 GMM  HBB2  CBB  CBA   111.29  3.000
 GMM  HBB1  CBB  CBA   109.07  3.000
 GMM  CBC   CBB  CBA   111.65  3.000
 GMM  HBC2  CBC  HBC1  106.12  3.000
 GMM  HBC2  CBC  CBD   109.53  3.000
 GMM  HBC1  CBC  CBD   109.33  3.000
 GMM  HBC2  CBC  CBB   109.06  3.000
 GMM  HBC1  CBC  CBB   109.17  3.000
 GMM  CBD   CBC  CBB   113.36  3.000
 GMM  HBD2  CBD  HBD1  106.10  3.000
 GMM  HBD2  CBD  CBE   109.36  3.000
 GMM  HBD1  CBD  CBE   109.46  3.000
 GMM  HBD2  CBD  CBC   109.40  3.000
 GMM  HBD1  CBD  CBC   109.38  3.000
 GMM  CBE   CBD  CBC   112.91  3.000
 GMM  HBE2  CBE  HBE1  106.04  3.000
 GMM  HBE2  CBE  CBF   109.35  3.000
 GMM  HBE1  CBE  CBF   109.20  3.000
 GMM  HBE2  CBE  CBD   109.20  3.000
 GMM  HBE1  CBE  CBD   109.33  3.000
 GMM  CBF   CBE  CBD   113.46  3.000
 GMM  HBF2  CBF  HBF1  106.07  3.000
 GMM  HBF2  CBF  CBG   109.29  3.000
 GMM  HBF1  CBF  CBG   109.36  3.000
 GMM  HBF2  CBF  CBE   109.43  3.000
 GMM  HBF1  CBF  CBE   109.26  3.000
 GMM  CBG   CBF  CBE   113.18  3.000
 GMM  HBG2  CBG  HBG1  106.14  3.000
 GMM  HBG2  CBG  CBH   110.09  3.000
 GMM  HBG1  CBG  CBH   109.06  3.000
 GMM  HBG2  CBG  CBF   109.02  3.000
 GMM  HBG1  CBG  CBF   109.38  3.000
 GMM  CBH   CBG  CBF   112.93  3.000
 GMM  HBH2  CBH  HBH1  106.30  3.000
 GMM  HBH2  CBH  CBI   108.99  3.000
 GMM  HBH1  CBH  CBI   108.49  3.000
 GMM  HBH2  CBH  CBG   109.72  3.000
 GMM  HBH1  CBH  CBG   108.83  3.000
 GMM  CBI   CBH  CBG   114.21  3.000
 GMM  HBI2  CBI  HBI1  106.25  3.000
 GMM  HBI2  CBI  CBJ   110.59  3.000
 GMM  HBI1  CBI  CBJ   109.20  3.000
 GMM  HBI2  CBI  CBH   108.74  3.000
 GMM  HBI1  CBI  CBH   108.63  3.000
 GMM  CBJ   CBI  CBH   113.17  3.000
 GMM  HBJ   CBJ  CBK   117.22  3.000
 GMM  HBJ   CBJ  CBI   115.73  3.000
 GMM  CBK   CBJ  CBI   127.05  3.000
 GMM  HBK   CBK  CBL   114.94  3.000
 GMM  HBK   CBK  CBJ   117.46  3.000
 GMM  CBL   CBK  CBJ   127.60  3.000
 GMM  HBL2  CBL  HBL1  106.09  3.000
 GMM  HBL2  CBL  CBM   109.31  3.000
 GMM  HBL1  CBL  CBM   108.56  3.000
 GMM  HBL2  CBL  CBK   111.11  3.000
 GMM  HBL1  CBL  CBK   109.16  3.000
 GMM  CBM   CBL  CBK   112.39  3.000
 GMM  HBM2  CBM  HBM1  106.16  3.000
 GMM  HBM2  CBM  CBN   109.28  3.000
 GMM  HBM1  CBM  CBN   109.71  3.000
 GMM  HBM2  CBM  CBL   109.24  3.000
 GMM  HBM1  CBM  CBL   109.49  3.000
 GMM  CBN   CBM  CBL   112.75  3.000
 GMM  HBN2  CBN  HBN1  105.98  3.000
 GMM  HBN2  CBN  CBO   109.25  3.000
 GMM  HBN1  CBN  CBO   109.52  3.000
 GMM  HBN2  CBN  CBM   109.59  3.000
 GMM  HBN1  CBN  CBM   109.01  3.000
 GMM  CBO   CBN  CBM   113.23  3.000
 GMM  HBO2  CBO  HBO1  105.96  3.000
 GMM  HBO2  CBO  CBP   109.16  3.000
 GMM  HBO1  CBO  CBP   109.56  3.000
 GMM  HBO2  CBO  CBN   109.40  3.000
 GMM  HBO1  CBO  CBN   109.26  3.000
 GMM  CBP   CBO  CBN   113.24  3.000
 GMM  HBP2  CBP  HBP1  105.97  3.000
 GMM  HBP2  CBP  CBQ   109.62  3.000
 GMM  HBP1  CBP  CBQ   108.86  3.000
 GMM  HBP2  CBP  CBO   109.13  3.000
 GMM  HBP1  CBP  CBO   109.58  3.000
 GMM  CBQ   CBP  CBO   113.41  3.000
 GMM  HBQ2  CBQ  HBQ1  105.99  3.000
 GMM  HBQ2  CBQ  CBR   109.64  3.000
 GMM  HBQ1  CBQ  CBR   109.90  3.000
 GMM  HBQ2  CBQ  CBP   109.04  3.000
 GMM  HBQ1  CBQ  CBP   109.26  3.000
 GMM  CBR   CBQ  CBP   112.78  3.000
 GMM  HBR2  CBR  HBR1  105.62  3.000
 GMM  HBR2  CBR  CBS   108.37  3.000
 GMM  HBR1  CBR  CBS   110.17  3.000
 GMM  HBR2  CBR  CBQ   108.98  3.000
 GMM  HBR1  CBR  CBQ   109.13  3.000
 GMM  CBS   CBR  CBQ   114.21  3.000
 GMM  HBS2  CBS  HBS1  105.90  3.000
 GMM  HBS2  CBS  CBT   108.55  3.000
 GMM  HBS1  CBS  CBT   109.09  3.000
 GMM  HBS2  CBS  CBR   108.68  3.000
 GMM  HBS1  CBS  CBR   108.97  3.000
 GMM  CBT   CBS  CBR   115.25  3.000
 GMM  HBT2  CBT  HBT1  105.70  3.000
 GMM  HBT2  CBT  CBU   108.99  3.000
 GMM  HBT1  CBT  CBU   108.80  3.000
 GMM  HBT2  CBT  CBS   109.77  3.000
 GMM  HBT1  CBT  CBS   108.45  3.000
 GMM  CBU   CBT  CBS   114.74  3.000
 GMM  HBU2  CBU  HBU1  105.99  3.000
 GMM  HBU2  CBU  CBV   109.18  3.000
 GMM  HBU1  CBU  CBV   109.60  3.000
 GMM  HBU2  CBU  CBT   110.11  3.000
 GMM  HBU1  CBU  CBT   109.60  3.000
 GMM  CBV   CBU  CBT   112.18  3.000
 GMM  HBV2  CBV  HBV1  105.85  3.000
 GMM  HBV2  CBV  CBW   109.04  3.000
 GMM  HBV1  CBV  CBW   109.26  3.000
 GMM  HBV2  CBV  CBU   109.03  3.000
 GMM  HBV1  CBV  CBU   109.17  3.000
 GMM  CBW   CBV  CBU   114.16  3.000
 GMM  HBW2  CBW  HBW1  106.07  3.000
 GMM  HBW2  CBW  CBX   109.53  3.000
 GMM  HBW1  CBW  CBX   109.47  3.000
 GMM  HBW2  CBW  CBV   109.61  3.000
 GMM  HBW1  CBW  CBV   109.45  3.000
 GMM  CBX   CBW  CBV   112.50  3.000
 GMM  HBX2  CBX  HBX1  105.84  3.000
 GMM  HBX2  CBX  CBY   109.10  3.000
 GMM  HBX1  CBX  CBY   109.27  3.000
 GMM  HBX2  CBX  CBW   109.06  3.000
 GMM  HBX1  CBX  CBW   109.18  3.000
 GMM  CBY   CBX  CBW   114.08  3.000
 GMM  HBY2  CBY  HBY1  106.05  3.000
 GMM  HBY2  CBY  CBZ   109.46  3.000
 GMM  HBY1  CBY  CBZ   109.47  3.000
 GMM  HBY2  CBY  CBX   109.44  3.000
 GMM  HBY1  CBY  CBX   109.61  3.000
 GMM  CBZ   CBY  CBX   112.60  3.000
 GMM  HBZ2  CBZ  HBZ1  105.86  3.000
 GMM  HBZ2  CBZ  CCA   109.33  3.000
 GMM  HBZ1  CBZ  CCA   109.14  3.000
 GMM  HBZ2  CBZ  CBY   109.19  3.000
 GMM  HBZ1  CBZ  CBY   109.11  3.000
 GMM  CCA   CBZ  CBY   113.91  3.000
 GMM  HCA2  CCA  HCA1  106.02  3.000
 GMM  HCA2  CCA  CCB   109.35  3.000
 GMM  HCA1  CCA  CCB   109.49  3.000
 GMM  HCA2  CCA  CBZ   109.60  3.000
 GMM  HCA1  CCA  CBZ   109.40  3.000
 GMM  CCB   CCA  CBZ   112.76  3.000
 GMM  HCB2  CCB  HCB1  105.88  3.000
 GMM  HCB2  CCB  CCC   109.25  3.000
 GMM  HCB1  CCB  CCC   109.46  3.000
 GMM  HCB2  CCB  CCA   109.24  3.000
 GMM  HCB1  CCB  CCA   109.16  3.000
 GMM  CCC   CCB  CCA   113.56  3.000
 GMM  HCC2  CCC  HCC1  106.21  3.000
 GMM  HCC2  CCC  CCD   109.72  3.000
 GMM  HCC1  CCC  CCD   109.61  3.000
 GMM  HCC2  CCC  CCB   109.53  3.000
 GMM  HCC1  CCC  CCB   109.27  3.000
 GMM  CCD   CCC  CCB   112.31  3.000
 GMM  HCD2  CCD  HCD1  106.03  3.000
 GMM  HCD2  CCD  CCE   110.65  3.000
 GMM  HCD1  CCD  CCE   107.99  3.000
 GMM  HCD2  CCD  CCC   108.91  3.000
 GMM  HCD1  CCD  CCC   109.28  3.000
 GMM  CCE   CCD  CCC   113.70  3.000
 GMM  HCE   CCE  CCG   105.99  3.000
 GMM  HCE   CCE  OCF   105.20  3.000
 GMM  CCG   CCE  OCF   113.04  3.000
 GMM  HCE   CCE  CCD   107.62  3.000
 GMM  CCG   CCE  CCD   111.80  3.000
 GMM  OCF   CCE  CCD   112.59  3.000
 GMM  HCF   OCF  CCE   108.68  3.000
 GMM  HCG   CCG  CCQ   108.86  3.000
 GMM  HCG   CCG  CCH   109.12  3.000
 GMM  CCQ   CCG  CCH   110.00  3.000
 GMM  HCG   CCG  CCE   106.55  3.000
 GMM  CCQ   CCG  CCE   110.24  3.000
 GMM  CCH   CCG  CCE   111.96  3.000
 GMM  HCH2  CCH  HCH1  106.45  3.000
 GMM  HCH2  CCH  CCI   109.23  3.000
 GMM  HCH1  CCH  CCI   109.23  3.000
 GMM  HCH2  CCH  CCG   109.33  3.000
 GMM  HCH1  CCH  CCG   107.37  3.000
 GMM  CCI   CCH  CCG   114.88  3.000
 GMM  HCI2  CCI  HCI1  105.45  3.000
 GMM  HCI2  CCI  CCJ   109.06  3.000
 GMM  HCI1  CCI  CCJ   109.20  3.000
 GMM  HCI2  CCI  CCH   107.85  3.000
 GMM  HCI1  CCI  CCH   110.15  3.000
 GMM  CCJ   CCI  CCH   114.71  3.000
 GMM  HCJ2  CCJ  HCJ1  106.57  3.000
 GMM  HCJ2  CCJ  CCK   108.25  3.000
 GMM  HCJ1  CCJ  CCK   109.69  3.000
 GMM  HCJ2  CCJ  CCI   109.92  3.000
 GMM  HCJ1  CCJ  CCI   109.46  3.000
 GMM  CCK   CCJ  CCI   112.75  3.000
 GMM  HCK2  CCK  HCK1  106.43  3.000
 GMM  HCK2  CCK  CCL   109.17  3.000
 GMM  HCK1  CCK  CCL   109.54  3.000
 GMM  HCK2  CCK  CCJ   108.70  3.000
 GMM  HCK1  CCK  CCJ   109.75  3.000
 GMM  CCL   CCK  CCJ   113.03  3.000
 GMM  HCL2  CCL  HCL1  106.39  3.000
 GMM  HCL2  CCL  CCM   109.11  3.000
 GMM  HCL1  CCL  CCM   109.42  3.000
 GMM  HCL2  CCL  CCK   108.85  3.000
 GMM  HCL1  CCL  CCK   109.61  3.000
 GMM  CCM   CCL  CCK   113.22  3.000
 GMM  HCM2  CCM  HCM1  105.85  3.000
 GMM  HCM2  CCM  CCN   109.37  3.000
 GMM  HCM1  CCM  CCN   109.16  3.000
 GMM  HCM2  CCM  CCL   109.59  3.000
 GMM  HCM1  CCM  CCL   109.24  3.000
 GMM  CCN   CCM  CCL   113.36  3.000
 GMM  HCN2  CCN  HCN1  106.05  3.000
 GMM  HCN2  CCN  CCO   109.65  3.000
 GMM  HCN1  CCN  CCO   109.61  3.000
 GMM  HCN2  CCN  CCM   109.11  3.000
 GMM  HCN1  CCN  CCM   109.36  3.000
 GMM  CCO   CCN  CCM   112.84  3.000
 GMM  HCO3  CCO  HCO2  107.49  3.000
 GMM  HCO3  CCO  HCO1  107.66  3.000
 GMM  HCO2  CCO  HCO1  107.62  3.000
 GMM  HCO3  CCO  CCN   111.09  3.000
 GMM  HCO2  CCO  CCN   111.07  3.000
 GMM  HCO1  CCO  CCN   111.72  3.000
 GMM  OCS   CCQ  OCR   123.30  3.000
 GMM  OCS   CCQ  CCG   113.04  3.000
 GMM  OCR   CCQ  CCG   123.65  3.000
 GMM  CCT   OCS  CCQ   118.59  3.000
 GMM  HCT2  CCT  HCT1  107.57  3.000
 GMM  HCT2  CCT  CCU   112.71  3.000
 GMM  HCT1  CCT  CCU   110.17  3.000
 GMM  HCT2  CCT  OCS   104.85  3.000
 GMM  HCT1  CCT  OCS   111.00  3.000
 GMM  CCU   CCT  OCS   110.41  3.000
 GMM  HCU   CCU  CDC   107.91  3.000
 GMM  HCU   CCU  OCV   104.86  3.000
 GMM  CDC   CCU  OCV   110.68  3.000
 GMM  HCU   CCU  CCT   107.94  3.000
 GMM  CDC   CCU  CCT   112.38  3.000
 GMM  OCV   CCU  CCT   112.64  3.000
 GMM  CCW   OCV  CCU   115.91  3.000
 GMM  HCW   CCW  CCY   109.37  3.000
 GMM  HCW   CCW  OCX   105.45  3.000
 GMM  CCY   CCW  OCX   112.77  3.000
 GMM  HCW   CCW  OCV   110.80  3.000
 GMM  CCY   CCW  OCV   110.03  3.000
 GMM  OCX   CCW  OCV   108.34  3.000
 GMM  HCX   OCX  CCW   109.69  3.000
 GMM  HCY   CCY  CDA   108.37  3.000
 GMM  HCY   CCY  OCZ   105.98  3.000
 GMM  CDA   CCY  OCZ   112.44  3.000
 GMM  HCY   CCY  CCW   107.62  3.000
 GMM  CDA   CCY  CCW   110.62  3.000
 GMM  OCZ   CCY  CCW   111.53  3.000
 GMM  HCZ   OCZ  CCY   109.15  3.000
 GMM  HDA   CDA  CDC   109.18  3.000
 GMM  HDA   CDA  ODB   105.13  3.000
 GMM  CDC   CDA  ODB   112.14  3.000
 GMM  HDA   CDA  CCY   108.60  3.000
 GMM  CDC   CDA  CCY   109.45  3.000
 GMM  ODB   CDA  CCY   112.17  3.000
 GMM  HDB   ODB  CDA   108.83  3.000
 GMM  HDC   CDC  ODD   110.87  3.000
 GMM  HDC   CDC  CDA   107.57  3.000
 GMM  ODD   CDC  CDA   108.49  3.000
 GMM  HDC   CDC  CCU   106.82  3.000
 GMM  ODD   CDC  CCU   112.01  3.000
 GMM  CDA   CDC  CCU   111.01  3.000
 GMM  HDD   ODD  CDC   108.68  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
 GMM  Var_01  CCU   CCT  OCS  CCQ   -83.16  30.0  3
 GMM  Var_02  CBB   CBA  CAZ  CAY    -2.97   0.0  2
 GMM  Var_03  CBL   CBK  CBJ  CBI    -2.06   0.0  2
 GMM  Var_04  CAK   CAJ  CAI  CAH   179.94  30.0  3
 GMM  Var_05  CAL   CAK  CAJ  CAI   179.14  30.0  3
 GMM  Var_06  CAM   CAL  CAK  CAJ   179.97  30.0  3
 GMM  Var_07  CAN   CAM  CAL  CAK   178.98  30.0  3
 GMM  Var_08  CAO   CAN  CAM  CAL   179.89  30.0  3
 GMM  Var_09  CAP   CAO  CAN  CAM   178.01  30.0  3
 GMM  Var_10  CAQ   CAP  CAO  CAN   179.24  30.0  3
 GMM  Var_11  CAR   CAQ  CAP  CAO   175.18  30.0  3
 GMM  Var_12  CAS   CAR  CAQ  CAP   176.15  30.0  3
 GMM  Var_13  CAT   CAS  CAR  CAQ   171.12  30.0  3
 GMM  Var_14  CAU   CAT  CAS  CAR   171.83  30.0  3
 GMM  Var_15  CAV   CAU  CAT  CAS   174.95  30.0  3
 GMM  Var_16  CAW   CAV  CAU  CAT   176.33  30.0  3
 GMM  Var_17  CAX   CAW  CAV  CAU   177.80  30.0  3
 GMM  Var_18  CAY   CAX  CAW  CAV   178.57  30.0  3
 GMM  Var_19  CAZ   CAY  CAX  CAW  -178.53  30.0  3
 GMM  Var_20  CBA   CAZ  CAY  CAX  -117.44  30.0  3
 GMM  Var_21  CBC   CBB  CBA  CAZ  -117.34  30.0  3
 GMM  Var_22  CBD   CBC  CBB  CBA  -177.68  30.0  3
 GMM  Var_23  CBE   CBD  CBC  CBB   178.46  30.0  3
 GMM  Var_24  CBF   CBE  CBD  CBC   178.74  30.0  3
 GMM  Var_25  CBG   CBF  CBE  CBD   178.83  30.0  3
 GMM  Var_26  CBH   CBG  CBF  CBE   177.47  30.0  3
 GMM  Var_27  CBI   CBH  CBG  CBF  -178.48  30.0  3
 GMM  Var_28  CBJ   CBI  CBH  CBG   -65.57  30.0  3
 GMM  Var_29  CBK   CBJ  CBI  CBH  -108.07  30.0  3
 GMM  Var_30  CBM   CBL  CBK  CBJ  -120.22  30.0  3
 GMM  Var_31  CBN   CBM  CBL  CBK   177.21  30.0  3
 GMM  Var_32  CBO   CBN  CBM  CBL   177.28  30.0  3
 GMM  Var_33  CBP   CBO  CBN  CBM   174.61  30.0  3
 GMM  Var_34  CBQ   CBP  CBO  CBN   174.77  30.0  3
 GMM  Var_35  CBR   CBQ  CBP  CBO   174.46  30.0  3
 GMM  Var_36  CBS   CBR  CBQ  CBP   169.00  30.0  3
 GMM  Var_37  CBT   CBS  CBR  CBQ    56.44  30.0  3
 GMM  Var_38  CBU   CBT  CBS  CBR    60.03  30.0  3
 GMM  Var_39  CBV   CBU  CBT  CBS   176.90  30.0  3
 GMM  Var_40  CBW   CBV  CBU  CBT   178.78  30.0  3
 GMM  Var_41  CBX   CBW  CBV  CBU  -179.76  30.0  3
 GMM  Var_42  CBY   CBX  CBW  CBV   178.92  30.0  3
 GMM  Var_43  CBZ   CBY  CBX  CBW  -179.82  30.0  3
 GMM  Var_44  CCA   CBZ  CBY  CBX   178.58  30.0  3
 GMM  Var_45  CCB   CCA  CBZ  CBY   179.27  30.0  3
 GMM  Var_46  CCC   CCB  CCA  CBZ   177.61  30.0  3
 GMM  Var_47  CCD   CCC  CCB  CCA   177.30  30.0  3
 GMM  Var_48  CCE   CCD  CCC  CCB   172.89  30.0  3
 GMM  Var_49  CCJ   CCI  CCH  CCG    59.63  30.0  3
 GMM  Var_50  CCK   CCJ  CCI  CCH   175.04  30.0  3
 GMM  Var_51  CCL   CCK  CCJ  CCI  -179.64  30.0  3
 GMM  Var_52  CCM   CCL  CCK  CCJ  -176.87  30.0  3
 GMM  Var_53  CCN   CCM  CCL  CCK   178.20  30.0  3
 GMM  Var_54  CCO   CCN  CCM  CCL  -179.94  30.0  3
 GMM  Var_55  HAH1  CAH  CAI  CAJ   179.10  30.0  3
 GMM  Var_56  HCO1  CCO  CCN  CCM   179.69  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GMM  chir_01  CCE  CCD  OCF  CCG  negativ
 GMM  chir_02  CCG  CCE  CCH  CCQ  negativ
 GMM  chir_03  CCU  OCV  CDC  CCT  positiv
 GMM  chir_04  CCW  OCV  OCX  CCY  negativ
 GMM  chir_05  CCY  OCZ  CCW  CDA  negativ
 GMM  chir_06  CDA  ODB  CCY  CDC  positiv
 GMM  chir_07  CDC  ODD  CDA  CCU  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
 GMM  plan-1  CAY  0.020
 GMM  plan-1  CAZ  0.020
 GMM  plan-1  CBA  0.020
 GMM  plan-1  CBB  0.020
 GMM  plan-1  HAZ  0.020
 GMM  plan-1  HBA  0.020
 GMM  plan-2  CBI  0.020
 GMM  plan-2  CBJ  0.020
 GMM  plan-2  CBK  0.020
 GMM  plan-2  CBL  0.020
 GMM  plan-2  HBJ  0.020
 GMM  plan-2  HBK  0.020
 GMM  plan-3  CCG  0.020
 GMM  plan-3  CCQ  0.020
 GMM  plan-3  OCR  0.020
 GMM  plan-3  OCS  0.020

