# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 08:26:12 2020
#   Inital geometry file: a 344 line input string
#   Ligand name: N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCC(=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]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
 3GD  3GD  N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide  ligand  165  66  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3GD
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
 3GD  C     C  CH1   0   0.008   -5.2724   -1.5928  -1.0966
 3GD  N     N  NH1   0  -0.642   -3.3630   -0.3550  -0.1725
 3GD  O     O  OH1   0  -0.654   -6.5528   -2.0884  -0.8098
 3GD  O1    O  OH1   0  -0.671  -11.0141    9.3088   0.2964
 3GD  CA    C  CH1   0  -0.184   -4.6377   -0.9475   0.1598
 3GD  CB    C  CH2   0  -0.141   -5.5419    0.0710   0.8322
 3GD  CAL   C  CH1   0   0.289  -10.1210    5.9141   0.3912
 3GD  CAM   C  CH1   0  -0.030  -10.9793    6.5655   1.4759
 3GD  CAN   C  CH1   0   0.001  -12.1731    7.2420   0.8152
 3GD  CAO   C  CH1   0  -0.002  -11.7002    8.2153  -0.2607
 3GD  CAP   C  CH1   0  -0.019  -10.7711    7.4809  -1.2220
 3GD  CAQ   C  CH2   0  -0.151  -10.2049    8.4032  -2.2808
 3GD  OAR   O  OH1   0  -0.666  -11.4798    5.6203   2.3912
 3GD  OAS   O  OH1   0  -0.674  -12.9527    7.9643   1.7364
 3GD  OAU   O  O2    0  -0.473   -9.6972    6.8767  -0.5310
 3GD  OAV   O  OH1   0  -0.668   -9.5728    7.6273  -3.2697
 3GD  CAW   C  CH1   0  -0.035   -6.0652    3.4913  -0.3221
 3GD  CAX   C  CH1   0   0.009   -6.8568    4.6676   0.2403
 3GD  CAY   C  CH1   0   0.017   -8.3406    4.3244   0.3034
 3GD  CAZ   C  CH1   0  -0.007   -8.5363    2.9950   1.0510
 3GD  CBA   C  CH2   0  -0.168   -9.9765    2.5270   1.0360
 3GD  CBB   C  CH1   0   0.308   -6.3806    2.2464   0.4966
 3GD  OBC   O  O2    0  -0.507   -5.7118    1.1707  -0.0441
 3GD  OBE   O  OH1   0  -0.653   -6.6945    5.8215  -0.5368
 3GD  OBF   O  O2    0  -0.512   -9.0112    5.3587   0.9980
 3GD  OBG   O  O2    0  -0.492   -7.7582    1.9882   0.4410
 3GD  OBH   O  OH1   0  -0.668  -10.0683    1.3356   1.7791
 3GD  CBI   C  CH3   0  -0.662    5.1175  -16.7372   1.4264
 3GD  CBJ   C  CH2   0  -0.419    3.8126  -15.9979   1.6882
 3GD  CBK   C  CH2   0  -0.406    3.5831  -14.8415   0.7223
 3GD  CBL   C  CH2   0  -0.411    2.2799  -14.0940   0.9746
 3GD  CBM   C  CH2   0  -0.411    2.0559  -12.9332   0.0129
 3GD  CBN   C  CH2   0  -0.412    0.7641  -12.1706   0.2785
 3GD  CBO   C  CH2   0  -0.412    0.5456  -11.0053  -0.6791
 3GD  CBP   C  CH2   0  -0.412   -0.7168  -10.2069  -0.3794
 3GD  CBQ   C  CH2   0  -0.412   -0.9324   -9.0391  -1.3348
 3GD  CBR   C  CH2   0  -0.412   -2.1294   -8.1722  -0.9651
 3GD  CBS   C  CH2   0  -0.415   -2.3518   -7.0100  -1.9261
 3GD  CBT   C  CH2   0  -0.414   -3.4392   -6.0500  -1.4619
 3GD  CBU   C  CH2   0  -0.479   -3.6738   -4.9012  -2.4446
 3GD  CBW   C  C1    0  -0.254   -4.3480   -2.6264  -1.6765
 3GD  CCC   C  C     0   0.561   -2.1781   -0.7430   0.3425
 3GD  OCD   O  O     0  -0.491   -2.0795   -1.5696   1.2370
 3GD  CCE   C  CH2   0  -0.587   -0.9730   -0.1089  -0.3183
 3GD  CCF   C  CH2   0  -0.414    0.2428    0.0217   0.5872
 3GD  CCG   C  CH2   0  -0.415    1.4861    0.4262  -0.1959
 3GD  CCH   C  CH2   0  -0.413    2.7294    0.5700   0.6723
 3GD  CCI   C  CH2   0  -0.412    3.9888    0.8398  -0.1414
 3GD  CCJ   C  CH2   0  -0.413    5.2456    0.9854   0.7072
 3GD  CCK   C  CH2   0  -0.411    6.5053    1.1800  -0.1270
 3GD  CCL   C  CH2   0  -0.412    7.7734    1.3270   0.7044
 3GD  CCM   C  CH2   0  -0.411    9.0283    1.4686  -0.1476
 3GD  CCN   C  CH2   0  -0.412   10.3076    1.6165   0.6663
 3GD  CCO   C  CH2   0  -0.412   11.5553    1.7160  -0.2024
 3GD  CCP   C  CH2   0  -0.412   12.8451    1.8633   0.5950
 3GD  CCQ   C  CH2   0  -0.412   14.0851    1.9322  -0.2880
 3GD  CCR   C  CH2   0  -0.412   15.3838    2.0766   0.4952
 3GD  CCS   C  CH2   0  -0.412   16.6168    2.1243  -0.3990
 3GD  CCT   C  CH2   0  -0.412   17.9226    2.2633   0.3733
 3GD  CCU   C  CH2   0  -0.411   19.1499    2.2972  -0.5294
 3GD  CCV   C  CH2   0  -0.412   20.4613    2.4270   0.2351
 3GD  CCW   C  CH2   0  -0.406   21.6839    2.4533  -0.6740
 3GD  CCX   C  CH2   0  -0.419   23.0009    2.5706   0.0836
 3GD  CCY   C  CH3   0  -0.662   24.2108    2.5925  -0.8407
 3GD  H     H  HCH1  0   0.246   -5.4196   -0.8044  -1.8449
 3GD  HN    H  HNH1  0   0.395   -3.3568    0.3461  -0.8960
 3GD  HO    H  HOH1  0   0.448   -6.4669   -2.8102  -0.1761
 3GD  HO1   H  HOH1  0   0.451  -11.5634    9.6755   0.9978
 3GD  HA    H  HCH1  0   0.276   -4.4526   -1.7388   0.8905
 3GD  HB    H  HCH2  0   0.228   -6.5010   -0.3841   1.0918
 3GD  HBA   H  HCH2  0   0.231   -5.0668    0.4021   1.7636
 3GD  HAL   H  HCH1  0   0.185  -10.7171    5.1399  -0.1298
 3GD  HAM   H  HCH1  0   0.229  -10.3705    7.3261   1.9837
 3GD  HAN   H  HCH1  0   0.215  -12.7767    6.4651   0.3190
 3GD  HAO   H  HCH1  0   0.234  -12.5787    8.5484  -0.8341
 3GD  HAP   H  HCH1  0   0.226  -11.3786    6.7095  -1.7245
 3GD  HAQ   H  HCH2  0   0.199  -11.0360    8.9883  -2.6967
 3GD  HAQA  H  HCH2  0   0.208   -9.5125    9.1136  -1.8155
 3GD  HOAR  H  HOH1  0   0.461  -10.7763    5.3801   3.0018
 3GD  HOAS  H  HOH1  0   0.456  -13.1237    7.4010   2.4989
 3GD  HOAV  H  HOH1  0   0.455   -9.1163    8.2242  -3.8688
 3GD  HAW   H  HCH1  0   0.226   -6.3794    3.3117  -1.3617
 3GD  HAX   H  HCH1  0   0.212   -6.5111    4.8350   1.2750
 3GD  HAY   H  HCH1  0   0.242   -8.7270    4.2227  -0.7201
 3GD  HAZ   H  HCH1  0   0.226   -8.2168    3.1388   2.0964
 3GD  HBAA  H  HCH2  0   0.207  -10.6084    3.3119   1.4631
 3GD  HBAB  H  HCH2  0   0.199  -10.2954    2.3856  -0.0066
 3GD  HBB   H  HCH1  0   0.188   -6.0720    2.4108   1.5472
 3GD  HOBD  H  HOH1  0   0.454   -4.1989    3.1892  -0.7569
 3GD  HOBE  H  HOH1  0   0.449   -5.7563    6.0381  -0.5499
 3GD  HOBH  H  HOH1  0   0.457  -10.9954    1.0853   1.8224
 3GD  HBI   H  HCH3  0   0.225    5.2652  -17.5558   2.1319
 3GD  HBIA  H  HCH3  0   0.215    5.1351  -17.1611   0.4205
 3GD  HBIB  H  HCH3  0   0.215    5.9751  -16.0671   1.5143
 3GD  HBJ   H  HCH2  0   0.210    2.9739  -16.6973   1.6194
 3GD  HBJA  H  HCH2  0   0.210    3.8056  -15.6170   2.7143
 3GD  HBK   H  HCH2  0   0.205    4.4232  -14.1416   0.7926
 3GD  HBKA  H  HCH2  0   0.205    3.5919  -15.2212  -0.3057
 3GD  HBL   H  HCH2  0   0.206    1.4391  -14.7926   0.9016
 3GD  HBLA  H  HCH2  0   0.205    2.2716  -13.7176   2.0038
 3GD  HBM   H  HCH2  0   0.206    2.9036  -12.2423   0.0785
 3GD  HBMA  H  HCH2  0   0.206    2.0522  -13.3101  -1.0160
 3GD  HBN   H  HCH2  0   0.207   -0.0864  -12.8581   0.2137
 3GD  HBNA  H  HCH2  0   0.205    0.7715  -11.7954   1.3081
 3GD  HBO   H  HCH2  0   0.206    1.4125  -10.3368  -0.6358
 3GD  HBOA  H  HCH2  0   0.206    0.5060  -11.3828  -1.7070
 3GD  HBP   H  HCH2  0   0.207   -1.5879  -10.8703  -0.4138
 3GD  HBPA  H  HCH2  0   0.205   -0.6664   -9.8277   0.6476
 3GD  HBQ   H  HCH2  0   0.206   -0.0316   -8.4155  -1.3504
 3GD  HBQA  H  HCH2  0   0.207   -1.0536   -9.4212  -2.3544
 3GD  HBR   H  HCH2  0   0.208   -3.0337   -8.7891  -0.9243
 3GD  HBRA  H  HCH2  0   0.206   -1.9854   -7.7792   0.0475
 3GD  HBS   H  HCH2  0   0.208   -1.4150   -6.4542  -2.0442
 3GD  HBSA  H  HCH2  0   0.210   -2.6009   -7.3994  -2.9193
 3GD  HBT   H  HCH2  0   0.214   -4.3759   -6.5955  -1.3064
 3GD  HBTA  H  HCH2  0   0.215   -3.1609   -5.6357  -0.4875
 3GD  HBU   H  HCH2  0   0.226   -2.7213   -4.4106  -2.6657
 3GD  HBV   H  H     0   0.230   -5.6532   -4.2707  -1.7214
 3GD  HBW   H  H     0   0.241   -3.3451   -2.2778  -1.9060
 3GD  HCE   H  HCH2  0   0.268   -0.7189   -0.7448  -1.1751
 3GD  HCEA  H  HCH2  0   0.249   -1.2384    0.8638  -0.7412
 3GD  HCF   H  HCH2  0   0.223    0.0430    0.7559   1.3732
 3GD  HCFA  H  HCH2  0   0.223    0.4294   -0.9296   1.0904
 3GD  HCG   H  HCH2  0   0.210    1.6729   -0.3258  -0.9705
 3GD  HCGA  H  HCH2  0   0.212    1.3017    1.3668  -0.7260
 3GD  HCH   H  HCH2  0   0.209    2.5797    1.3766   1.3983
 3GD  HCHA  H  HCH2  0   0.207    2.8694   -0.3442   1.2601
 3GD  HCI   H  HCH2  0   0.206    4.1316    0.0240  -0.8589
 3GD  HCIA  H  HCH2  0   0.207    3.8494    1.7463  -0.7412
 3GD  HCJ   H  HCH2  0   0.207    5.1261    1.8298   1.3953
 3GD  HCK   H  HCH2  0   0.206    6.6190    0.3300  -0.8094
 3GD  HCL   H  HCH2  0   0.207    7.6782    2.1962   1.3649
 3GD  HCM   H  HCH2  0   0.206    9.1178    0.5953  -0.8039
 3GD  HCN   H  HCH2  0   0.206   10.2340    2.5043   1.3045
 3GD  HCNA  H  HCH2  0   0.206   10.4074    0.7631   1.3466
 3GD  HCO   H  HCH2  0   0.206   11.6235    0.8254  -0.8375
 3GD  HCOA  H  HCH2  0   0.206   11.4532    2.5657  -0.8869
 3GD  HCP   H  HCH2  0   0.206   12.7893    2.7639   1.2170
 3GD  HCPA  H  HCH2  0   0.206   12.9421    1.0216   1.2899
 3GD  HCQ   H  HCH2  0   0.206   14.1356    1.0303  -0.9087
 3GD  HCQA  H  HCH2  0   0.206   13.9865    2.7720  -0.9852
 3GD  HCR   H  HCH2  0   0.206   15.3422    2.9849   1.1072
 3GD  HCRA  H  HCH2  0   0.206   15.4794    1.2421   1.1990
 3GD  HCS   H  HCH2  0   0.206   16.6533    1.2160  -1.0114
 3GD  HCSA  H  HCH2  0   0.206   16.5207    2.9585  -1.1031
 3GD  HCT   H  HCH2  0   0.206   17.8923    3.1752   0.9805
 3GD  HCTA  H  HCH2  0   0.206   18.0169    1.4319   1.0810
 3GD  HCU   H  HCH2  0   0.206   19.1747    1.3868  -1.1392
 3GD  HCUA  H  HCH2  0   0.206   19.0565    3.1302  -1.2352
 3GD  HCV   H  HCH2  0   0.206   20.4406    3.3388   0.8428
 3GD  HCVA  H  HCH2  0   0.206   20.5538    1.5948   0.9419
 3GD  HCW   H  HCH2  0   0.205   21.6993    1.5443  -1.2865
 3GD  HCWA  H  HCH2  0   0.206   21.5945    3.2889  -1.3774
 3GD  HCX   H  HCH2  0   0.210   22.9884    3.4786   0.6949
 3GD  HCXA  H  HCH2  0   0.210   23.0898    1.7351   0.7852
 3GD  HCY   H  HCH3  0   0.215   24.2602    1.6833  -1.4432
 3GD  HCYA  H  HCH3  0   0.216   24.1649    3.4397  -1.5272
 3GD  HCYB  H  HCH3  0   0.225   25.1446    2.6689  -0.2825
 3GD  HCJA  H  HCH2  0   0.206    5.3635    0.0970   1.3381
 3GD  HCKA  H  HCH2  0   0.206    6.3863    2.0628  -0.7654
 3GD  HCLA  H  HCH2  0   0.206    7.8797    0.4579   1.3635
 3GD  HCMA  H  HCH2  0   0.206    8.9199    2.3330  -0.8125
 3GD  HBUA  H  HCH2  0   0.228   -4.0393   -5.3146  -3.3909
 3GD  OBD   O  OH1   0  -0.667   -4.7030    3.8313  -0.2482
 3GD  CBV   C  C1    0  -0.208   -4.6514   -3.8970  -1.9208

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
 3GD  C    O     single  1.403  0.020  1.403
 3GD  C    CA    single  1.548  0.020  1.548
 3GD  C    CBW   single  1.503  0.020  1.503
 3GD  N    CA    single  1.444  0.020  1.444
 3GD  N    CCC   single  1.349  0.020  1.349
 3GD  O1   CAO   single  1.406  0.020  1.406
 3GD  CA   CB    single  1.519  0.020  1.519
 3GD  CB   OBC   single  1.416  0.020  1.416
 3GD  CAL  CAM   single  1.529  0.020  1.529
 3GD  CAL  OAU   single  1.399  0.020  1.399
 3GD  CAL  OBF   single  1.381  0.020  1.381
 3GD  CAM  CAN   single  1.523  0.020  1.523
 3GD  CAM  OAR   single  1.408  0.020  1.408
 3GD  CAN  CAO   single  1.526  0.020  1.526
 3GD  CAN  OAS   single  1.406  0.020  1.406
 3GD  CAO  CAP   single  1.525  0.020  1.525
 3GD  CAP  CAQ   single  1.514  0.020  1.514
 3GD  CAP  OAU   single  1.413  0.020  1.413
 3GD  CAQ  OAV   single  1.407  0.020  1.407
 3GD  CAW  CAX   single  1.525  0.020  1.525
 3GD  CAW  CBB   single  1.523  0.020  1.523
 3GD  CAW  OBD   single  1.406  0.020  1.406
 3GD  CAX  CAY   single  1.524  0.020  1.524
 3GD  CAX  OBE   single  1.401  0.020  1.401
 3GD  CAY  CAZ   single  1.538  0.020  1.538
 3GD  CAY  OBF   single  1.415  0.020  1.415
 3GD  CAZ  CBA   single  1.514  0.020  1.514
 3GD  CAZ  OBG   single  1.411  0.020  1.411
 3GD  CBA  OBH   single  1.407  0.020  1.407
 3GD  CBB  OBC   single  1.377  0.020  1.377
 3GD  CBB  OBG   single  1.403  0.020  1.403
 3GD  CBI  CBJ   single  1.522  0.020  1.522
 3GD  CBJ  CBK   single  1.524  0.020  1.524
 3GD  CBK  CBL   single  1.523  0.020  1.523
 3GD  CBL  CBM   single  1.524  0.020  1.524
 3GD  CBM  CBN   single  1.523  0.020  1.523
 3GD  CBN  CBO   single  1.524  0.020  1.524
 3GD  CBO  CBP   single  1.523  0.020  1.523
 3GD  CBP  CBQ   single  1.524  0.020  1.524
 3GD  CBQ  CBR   single  1.524  0.020  1.524
 3GD  CBR  CBS   single  1.524  0.020  1.524
 3GD  CBS  CBT   single  1.523  0.020  1.523
 3GD  CBT  CBU   single  1.530  0.020  1.530
 3GD  CBU  CBV   single  1.496  0.020  1.496
 3GD  CBV  CBW   double  1.329  0.020  1.329
 3GD  CCC  OCD   double  1.222  0.020  1.222
 3GD  CCC  CCE   single  1.514  0.020  1.514
 3GD  CCE  CCF   single  1.522  0.020  1.522
 3GD  CCF  CCG   single  1.524  0.020  1.524
 3GD  CCG  CCH   single  1.523  0.020  1.523
 3GD  CCH  CCI   single  1.524  0.020  1.524
 3GD  CCI  CCJ   single  1.523  0.020  1.523
 3GD  CCJ  CCK   single  1.523  0.020  1.523
 3GD  CCK  CCL   single  1.523  0.020  1.523
 3GD  CCL  CCM   single  1.523  0.020  1.523
 3GD  CCM  CCN   single  1.523  0.020  1.523
 3GD  CCN  CCO   single  1.524  0.020  1.524
 3GD  CCO  CCP   single  1.523  0.020  1.523
 3GD  CCP  CCQ   single  1.524  0.020  1.524
 3GD  CCQ  CCR   single  1.523  0.020  1.523
 3GD  CCR  CCS   single  1.524  0.020  1.524
 3GD  CCS  CCT   single  1.523  0.020  1.523
 3GD  CCT  CCU   single  1.524  0.020  1.524
 3GD  CCU  CCV   single  1.523  0.020  1.523
 3GD  CCV  CCW   single  1.524  0.020  1.524
 3GD  CCW  CCX   single  1.524  0.020  1.524
 3GD  CCX  CCY   single  1.523  0.020  1.523
 3GD  C    H     single  0.970  0.020  1.090
 3GD  N    HN    single  0.860  0.020  1.020
 3GD  O    HO    single  0.850  0.020  0.980
 3GD  O1   HO1   single  0.850  0.020  0.980
 3GD  CA   HA    single  0.970  0.020  1.090
 3GD  CB   HB    single  0.970  0.020  1.090
 3GD  CB   HBA   single  0.970  0.020  1.090
 3GD  CAL  HAL   single  0.970  0.020  1.090
 3GD  CAM  HAM   single  0.970  0.020  1.090
 3GD  CAN  HAN   single  0.970  0.020  1.090
 3GD  CAO  HAO   single  0.970  0.020  1.090
 3GD  CAP  HAP   single  0.970  0.020  1.090
 3GD  CAQ  HAQ   single  0.970  0.020  1.090
 3GD  CAQ  HAQA  single  0.970  0.020  1.090
 3GD  OAR  HOAR  single  0.850  0.020  0.980
 3GD  OAS  HOAS  single  0.850  0.020  0.980
 3GD  OAV  HOAV  single  0.850  0.020  0.980
 3GD  CAW  HAW   single  0.970  0.020  1.090
 3GD  CAX  HAX   single  0.970  0.020  1.090
 3GD  CAY  HAY   single  0.970  0.020  1.090
 3GD  CAZ  HAZ   single  0.970  0.020  1.090
 3GD  CBA  HBAA  single  0.970  0.020  1.090
 3GD  CBA  HBAB  single  0.970  0.020  1.090
 3GD  CBB  HBB   single  0.970  0.020  1.090
 3GD  OBD  HOBD  single  0.850  0.020  0.980
 3GD  OBE  HOBE  single  0.850  0.020  0.980
 3GD  OBH  HOBH  single  0.850  0.020  0.980
 3GD  CBI  HBI   single  0.970  0.020  1.090
 3GD  CBI  HBIA  single  0.970  0.020  1.090
 3GD  CBI  HBIB  single  0.970  0.020  1.090
 3GD  CBJ  HBJ   single  0.970  0.020  1.090
 3GD  CBJ  HBJA  single  0.970  0.020  1.090
 3GD  CBK  HBK   single  0.970  0.020  1.090
 3GD  CBK  HBKA  single  0.970  0.020  1.090
 3GD  CBL  HBL   single  0.970  0.020  1.090
 3GD  CBL  HBLA  single  0.970  0.020  1.090
 3GD  CBM  HBM   single  0.970  0.020  1.090
 3GD  CBM  HBMA  single  0.970  0.020  1.090
 3GD  CBN  HBN   single  0.970  0.020  1.090
 3GD  CBN  HBNA  single  0.970  0.020  1.090
 3GD  CBO  HBO   single  0.970  0.020  1.090
 3GD  CBO  HBOA  single  0.970  0.020  1.090
 3GD  CBP  HBP   single  0.970  0.020  1.090
 3GD  CBP  HBPA  single  0.970  0.020  1.090
 3GD  CBQ  HBQ   single  0.970  0.020  1.090
 3GD  CBQ  HBQA  single  0.970  0.020  1.090
 3GD  CBR  HBR   single  0.970  0.020  1.090
 3GD  CBR  HBRA  single  0.970  0.020  1.090
 3GD  CBS  HBS   single  0.970  0.020  1.090
 3GD  CBS  HBSA  single  0.970  0.020  1.090
 3GD  CBT  HBT   single  0.970  0.020  1.090
 3GD  CBT  HBTA  single  0.970  0.020  1.090
 3GD  CBU  HBU   single  0.970  0.020  1.090
 3GD  CBV  HBV   single  0.930  0.020  1.080
 3GD  CBW  HBW   single  0.930  0.020  1.080
 3GD  CCE  HCE   single  0.970  0.020  1.090
 3GD  CCE  HCEA  single  0.970  0.020  1.090
 3GD  CCF  HCF   single  0.970  0.020  1.090
 3GD  CCF  HCFA  single  0.970  0.020  1.090
 3GD  CCG  HCG   single  0.970  0.020  1.090
 3GD  CCG  HCGA  single  0.970  0.020  1.090
 3GD  CCH  HCH   single  0.970  0.020  1.090
 3GD  CCH  HCHA  single  0.970  0.020  1.090
 3GD  CCI  HCI   single  0.970  0.020  1.090
 3GD  CCI  HCIA  single  0.970  0.020  1.090
 3GD  CCJ  HCJ   single  0.970  0.020  1.090
 3GD  CCK  HCK   single  0.970  0.020  1.090
 3GD  CCL  HCL   single  0.970  0.020  1.090
 3GD  CCM  HCM   single  0.970  0.020  1.090
 3GD  CCN  HCN   single  0.970  0.020  1.090
 3GD  CCN  HCNA  single  0.970  0.020  1.090
 3GD  CCO  HCO   single  0.970  0.020  1.090
 3GD  CCO  HCOA  single  0.970  0.020  1.090
 3GD  CCP  HCP   single  0.970  0.020  1.090
 3GD  CCP  HCPA  single  0.970  0.020  1.090
 3GD  CCQ  HCQ   single  0.970  0.020  1.090
 3GD  CCQ  HCQA  single  0.970  0.020  1.090
 3GD  CCR  HCR   single  0.970  0.020  1.090
 3GD  CCR  HCRA  single  0.970  0.020  1.090
 3GD  CCS  HCS   single  0.970  0.020  1.090
 3GD  CCS  HCSA  single  0.970  0.020  1.090
 3GD  CCT  HCT   single  0.970  0.020  1.090
 3GD  CCT  HCTA  single  0.970  0.020  1.090
 3GD  CCU  HCU   single  0.970  0.020  1.090
 3GD  CCU  HCUA  single  0.970  0.020  1.090
 3GD  CCV  HCV   single  0.970  0.020  1.090
 3GD  CCV  HCVA  single  0.970  0.020  1.090
 3GD  CCW  HCW   single  0.970  0.020  1.090
 3GD  CCW  HCWA  single  0.970  0.020  1.090
 3GD  CCX  HCX   single  0.970  0.020  1.090
 3GD  CCX  HCXA  single  0.970  0.020  1.090
 3GD  CCY  HCY   single  0.970  0.020  1.090
 3GD  CCY  HCYA  single  0.970  0.020  1.090
 3GD  CCY  HCYB  single  0.970  0.020  1.090
 3GD  CBU  HBUA  single  0.970  0.020  1.090
 3GD  CCJ  HCJA  single  0.970  0.020  1.090
 3GD  CCK  HCKA  single  0.970  0.020  1.090
 3GD  CCL  HCLA  single  0.970  0.020  1.090
 3GD  CCM  HCMA  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3GD  H     C    CBW   108.28  3.000
 3GD  H     C    CA    108.00  3.000
 3GD  CBW   C    CA    110.34  3.000
 3GD  H     C    O     105.72  3.000
 3GD  CBW   C    O     113.41  3.000
 3GD  CA    C    O     110.83  3.000
 3GD  HN    N    CCC   117.96  3.000
 3GD  HN    N    CA    117.13  3.000
 3GD  CCC   N    CA    124.71  3.000
 3GD  HO    O    C     108.51  3.000
 3GD  HO1   O1   CAO   107.83  3.000
 3GD  HA    CA   CB    106.88  3.000
 3GD  HA    CA   N     107.54  3.000
 3GD  CB    CA   N     110.62  3.000
 3GD  HA    CA   C     108.07  3.000
 3GD  CB    CA   C     113.24  3.000
 3GD  N     CA   C     110.25  3.000
 3GD  HBA   CB   HB    107.71  3.000
 3GD  HBA   CB   OBC   110.06  3.000
 3GD  HB    CB   OBC   111.40  3.000
 3GD  HBA   CB   CA    108.70  3.000
 3GD  HB    CB   CA    110.39  3.000
 3GD  OBC   CB   CA    108.55  3.000
 3GD  HAL   CAL  OBF   110.98  3.000
 3GD  HAL   CAL  OAU   109.51  3.000
 3GD  OBF   CAL  OAU   108.84  3.000
 3GD  HAL   CAL  CAM   109.24  3.000
 3GD  OBF   CAL  CAM   108.10  3.000
 3GD  OAU   CAL  CAM   110.16  3.000
 3GD  HAM   CAM  OAR   111.18  3.000
 3GD  HAM   CAM  CAN   109.11  3.000
 3GD  OAR   CAM  CAN   107.55  3.000
 3GD  HAM   CAM  CAL   108.17  3.000
 3GD  OAR   CAM  CAL   112.01  3.000
 3GD  CAN   CAM  CAL   108.76  3.000
 3GD  HAN   CAN  OAS   110.70  3.000
 3GD  HAN   CAN  CAO   107.57  3.000
 3GD  OAS   CAN  CAO   107.82  3.000
 3GD  HAN   CAN  CAM   108.15  3.000
 3GD  OAS   CAN  CAM   112.24  3.000
 3GD  CAO   CAN  CAM   110.26  3.000
 3GD  HAO   CAO  CAP   107.67  3.000
 3GD  HAO   CAO  CAN   108.24  3.000
 3GD  CAP   CAO  CAN   109.03  3.000
 3GD  HAO   CAO  O1    111.13  3.000
 3GD  CAP   CAO  O1    109.08  3.000
 3GD  CAN   CAO  O1    111.59  3.000
 3GD  HAP   CAP  OAU   110.02  3.000
 3GD  HAP   CAP  CAQ   108.27  3.000
 3GD  OAU   CAP  CAQ   108.56  3.000
 3GD  HAP   CAP  CAO   106.76  3.000
 3GD  OAU   CAP  CAO   111.14  3.000
 3GD  CAQ   CAP  CAO   112.04  3.000
 3GD  HAQA  CAQ  HAQ   107.08  3.000
 3GD  HAQA  CAQ  OAV   111.85  3.000
 3GD  HAQ   CAQ  OAV   111.57  3.000
 3GD  HAQA  CAQ  CAP   109.53  3.000
 3GD  HAQ   CAQ  CAP   107.84  3.000
 3GD  OAV   CAQ  CAP   108.88  3.000
 3GD  HOAR  OAR  CAM   108.68  3.000
 3GD  HOAS  OAS  CAN   108.45  3.000
 3GD  CAP   OAU  CAL   112.74  3.000
 3GD  HOAV  OAV  CAQ   108.00  3.000
 3GD  HAW   CAW  OBD   111.45  3.000
 3GD  HAW   CAW  CBB   108.37  3.000
 3GD  OBD   CAW  CBB   111.72  3.000
 3GD  HAW   CAW  CAX   109.02  3.000
 3GD  OBD   CAW  CAX   107.27  3.000
 3GD  CBB   CAW  CAX   108.94  3.000
 3GD  HAX   CAX  OBE   111.03  3.000
 3GD  HAX   CAX  CAY   107.47  3.000
 3GD  OBE   CAX  CAY   108.74  3.000
 3GD  HAX   CAX  CAW   107.46  3.000
 3GD  OBE   CAX  CAW   111.75  3.000
 3GD  CAY   CAX  CAW   110.30  3.000
 3GD  HAY   CAY  OBF   110.99  3.000
 3GD  HAY   CAY  CAZ   109.15  3.000
 3GD  OBF   CAY  CAZ   109.46  3.000
 3GD  HAY   CAY  CAX   108.94  3.000
 3GD  OBF   CAY  CAX   108.49  3.000
 3GD  CAZ   CAY  CAX   109.79  3.000
 3GD  HAZ   CAZ  OBG   110.07  3.000
 3GD  HAZ   CAZ  CBA   108.98  3.000
 3GD  OBG   CAZ  CBA   107.44  3.000
 3GD  HAZ   CAZ  CAY   108.14  3.000
 3GD  OBG   CAZ  CAY   109.67  3.000
 3GD  CBA   CAZ  CAY   112.54  3.000
 3GD  HBAB  CBA  HBAA  107.15  3.000
 3GD  HBAB  CBA  OBH   111.90  3.000
 3GD  HBAA  CBA  OBH   111.31  3.000
 3GD  HBAB  CBA  CAZ   108.96  3.000
 3GD  HBAA  CBA  CAZ   108.88  3.000
 3GD  OBH   CBA  CAZ   108.57  3.000
 3GD  HBB   CBB  OBG   109.79  3.000
 3GD  HBB   CBB  OBC   110.67  3.000
 3GD  OBG   CBB  OBC   108.52  3.000
 3GD  HBB   CBB  CAW   109.33  3.000
 3GD  OBG   CBB  CAW   109.42  3.000
 3GD  OBC   CBB  CAW   109.08  3.000
 3GD  CBB   OBC  CB    114.95  3.000
 3GD  HOBE  OBE  CAX   107.81  3.000
 3GD  CAY   OBF  CAL   117.33  3.000
 3GD  CBB   OBG  CAZ   113.15  3.000
 3GD  HOBH  OBH  CBA   107.90  3.000
 3GD  HBIB  CBI  HBIA  107.44  3.000
 3GD  HBIB  CBI  HBI   107.59  3.000
 3GD  HBIA  CBI  HBI   107.60  3.000
 3GD  HBIB  CBI  CBJ   111.18  3.000
 3GD  HBIA  CBI  CBJ   111.15  3.000
 3GD  HBI   CBI  CBJ   111.67  3.000
 3GD  HBJA  CBJ  HBJ   106.04  3.000
 3GD  HBJA  CBJ  CBK   109.21  3.000
 3GD  HBJ   CBJ  CBK   109.25  3.000
 3GD  HBJA  CBJ  CBI   109.61  3.000
 3GD  HBJ   CBJ  CBI   109.62  3.000
 3GD  CBK   CBJ  CBI   112.87  3.000
 3GD  HBKA  CBK  HBK   105.98  3.000
 3GD  HBKA  CBK  CBL   109.41  3.000
 3GD  HBK   CBK  CBL   109.38  3.000
 3GD  HBKA  CBK  CBJ   109.29  3.000
 3GD  HBK   CBK  CBJ   109.18  3.000
 3GD  CBL   CBK  CBJ   113.34  3.000
 3GD  HBLA  CBL  HBL   106.01  3.000
 3GD  HBLA  CBL  CBM   109.27  3.000
 3GD  HBL   CBL  CBM   109.32  3.000
 3GD  HBLA  CBL  CBK   109.30  3.000
 3GD  HBL   CBL  CBK   109.42  3.000
 3GD  CBM   CBL  CBK   113.27  3.000
 3GD  HBMA  CBM  HBM   106.00  3.000
 3GD  HBMA  CBM  CBN   109.45  3.000
 3GD  HBM   CBM  CBN   109.27  3.000
 3GD  HBMA  CBM  CBL   109.34  3.000
 3GD  HBM   CBM  CBL   109.20  3.000
 3GD  CBN   CBM  CBL   113.32  3.000
 3GD  HBNA  CBN  HBN   106.00  3.000
 3GD  HBNA  CBN  CBO   109.24  3.000
 3GD  HBN   CBN  CBO   109.35  3.000
 3GD  HBNA  CBN  CBM   109.23  3.000
 3GD  HBN   CBN  CBM   109.50  3.000
 3GD  CBO   CBN  CBM   113.26  3.000
 3GD  HBOA  CBO  HBO   106.01  3.000
 3GD  HBOA  CBO  CBP   109.59  3.000
 3GD  HBO   CBO  CBP   109.16  3.000
 3GD  HBOA  CBO  CBN   109.34  3.000
 3GD  HBO   CBO  CBN   109.16  3.000
 3GD  CBP   CBO  CBN   113.32  3.000
 3GD  HBPA  CBP  HBP   106.00  3.000
 3GD  HBPA  CBP  CBQ   109.20  3.000
 3GD  HBP   CBP  CBQ   109.38  3.000
 3GD  HBPA  CBP  CBO   109.12  3.000
 3GD  HBP   CBP  CBO   109.59  3.000
 3GD  CBQ   CBP  CBO   113.29  3.000
 3GD  HBQA  CBQ  HBQ   106.03  3.000
 3GD  HBQA  CBQ  CBR   109.72  3.000
 3GD  HBQ   CBQ  CBR   109.00  3.000
 3GD  HBQA  CBQ  CBP   109.38  3.000
 3GD  HBQ   CBQ  CBP   109.19  3.000
 3GD  CBR   CBQ  CBP   113.26  3.000
 3GD  HBRA  CBR  HBR   106.03  3.000
 3GD  HBRA  CBR  CBS   109.17  3.000
 3GD  HBR   CBR  CBS   109.42  3.000
 3GD  HBRA  CBR  CBQ   108.97  3.000
 3GD  HBR   CBR  CBQ   109.70  3.000
 3GD  CBS   CBR  CBQ   113.29  3.000
 3GD  HBSA  CBS  HBS   106.08  3.000
 3GD  HBSA  CBS  CBT   109.76  3.000
 3GD  HBS   CBS  CBT   108.88  3.000
 3GD  HBSA  CBS  CBR   109.50  3.000
 3GD  HBS   CBS  CBR   109.27  3.000
 3GD  CBT   CBS  CBR   113.11  3.000
 3GD  HBTA  CBT  HBT   106.23  3.000
 3GD  HBTA  CBT  CBU   109.06  3.000
 3GD  HBT   CBT  CBU   109.52  3.000
 3GD  HBTA  CBT  CBS   109.17  3.000
 3GD  HBT   CBT  CBS   109.88  3.000
 3GD  CBU   CBT  CBS   112.77  3.000
 3GD  HBUA  CBU  HBU   106.57  3.000
 3GD  HBUA  CBU  CBV   109.74  3.000
 3GD  HBU   CBU  CBV   109.80  3.000
 3GD  HBUA  CBU  CBT   108.82  3.000
 3GD  HBU   CBU  CBT   109.46  3.000
 3GD  CBV   CBU  CBT   112.29  3.000
 3GD  HBW   CBW  CBV   118.61  3.000
 3GD  HBW   CBW  C     115.38  3.000
 3GD  CBV   CBW  C     126.01  3.000
 3GD  CCE   CCC  OCD   122.60  3.000
 3GD  CCE   CCC  N     114.34  3.000
 3GD  OCD   CCC  N     123.02  3.000
 3GD  HCEA  CCE  HCE   105.67  3.000
 3GD  HCEA  CCE  CCF   110.35  3.000
 3GD  HCE   CCE  CCF   109.24  3.000
 3GD  HCEA  CCE  CCC   110.38  3.000
 3GD  HCE   CCE  CCC   106.41  3.000
 3GD  CCF   CCE  CCC   114.35  3.000
 3GD  HCFA  CCF  HCF   106.54  3.000
 3GD  HCFA  CCF  CCG   109.18  3.000
 3GD  HCF   CCF  CCG   109.88  3.000
 3GD  HCFA  CCF  CCE   109.63  3.000
 3GD  HCF   CCF  CCE   109.83  3.000
 3GD  CCG   CCF  CCE   111.65  3.000
 3GD  HCGA  CCG  HCG   106.01  3.000
 3GD  HCGA  CCG  CCH   109.41  3.000
 3GD  HCG   CCG  CCH   109.19  3.000
 3GD  HCGA  CCG  CCF   109.83  3.000
 3GD  HCG   CCG  CCF   108.67  3.000
 3GD  CCH   CCG  CCF   113.46  3.000
 3GD  HCHA  CCH  HCH   106.04  3.000
 3GD  HCHA  CCH  CCI   109.18  3.000
 3GD  HCH   CCH  CCI   109.66  3.000
 3GD  HCHA  CCH  CCG   109.35  3.000
 3GD  HCH   CCH  CCG   109.62  3.000
 3GD  CCI   CCH  CCG   112.77  3.000
 3GD  HCIA  CCI  HCI   105.90  3.000
 3GD  HCIA  CCI  CCJ   109.32  3.000
 3GD  HCI   CCI  CCJ   109.17  3.000
 3GD  HCIA  CCI  CCH   109.49  3.000
 3GD  HCI   CCI  CCH   109.00  3.000
 3GD  CCJ   CCI  CCH   113.67  3.000
 3GD  HCJA  CCJ  HCJ   105.96  3.000
 3GD  HCJA  CCJ  CCK   109.26  3.000
 3GD  HCJ   CCJ  CCK   109.61  3.000
 3GD  HCJA  CCJ  CCI   109.38  3.000
 3GD  HCJ   CCJ  CCI   109.48  3.000
 3GD  CCK   CCJ  CCI   112.92  3.000
 3GD  HCKA  CCK  HCK   105.86  3.000
 3GD  HCKA  CCK  CCL   109.30  3.000
 3GD  HCK   CCK  CCL   109.16  3.000
 3GD  HCKA  CCK  CCJ   109.40  3.000
 3GD  HCK   CCK  CCJ   109.13  3.000
 3GD  CCL   CCK  CCJ   113.69  3.000
 3GD  HCLA  CCL  HCL   105.96  3.000
 3GD  HCLA  CCL  CCM   109.28  3.000
 3GD  HCL   CCL  CCM   109.57  3.000
 3GD  HCLA  CCL  CCK   109.41  3.000
 3GD  HCL   CCL  CCK   109.46  3.000
 3GD  CCM   CCL  CCK   112.92  3.000
 3GD  HCMA  CCM  HCM   105.86  3.000
 3GD  HCMA  CCM  CCN   109.31  3.000
 3GD  HCM   CCM  CCN   109.19  3.000
 3GD  HCMA  CCM  CCL   109.34  3.000
 3GD  HCM   CCM  CCL   109.15  3.000
 3GD  CCN   CCM  CCL   113.70  3.000
 3GD  HCNA  CCN  HCN   105.99  3.000
 3GD  HCNA  CCN  CCO   109.28  3.000
 3GD  HCN   CCN  CCO   109.52  3.000
 3GD  HCNA  CCN  CCM   109.43  3.000
 3GD  HCN   CCN  CCM   109.47  3.000
 3GD  CCO   CCN  CCM   112.92  3.000
 3GD  HCOA  CCO  HCO   105.89  3.000
 3GD  HCOA  CCO  CCP   109.32  3.000
 3GD  HCO   CCO  CCP   109.22  3.000
 3GD  HCOA  CCO  CCN   109.30  3.000
 3GD  HCO   CCO  CCN   109.16  3.000
 3GD  CCP   CCO  CCN   113.66  3.000
 3GD  HCPA  CCP  HCP   106.00  3.000
 3GD  HCPA  CCP  CCQ   109.28  3.000
 3GD  HCP   CCP  CCQ   109.46  3.000
 3GD  HCPA  CCP  CCO   109.42  3.000
 3GD  HCP   CCP  CCO   109.47  3.000
 3GD  CCQ   CCP  CCO   112.96  3.000
 3GD  HCQA  CCQ  HCQ   105.92  3.000
 3GD  HCQA  CCQ  CCR   109.34  3.000
 3GD  HCQ   CCQ  CCR   109.26  3.000
 3GD  HCQA  CCQ  CCP   109.27  3.000
 3GD  HCQ   CCQ  CCP   109.17  3.000
 3GD  CCR   CCQ  CCP   113.59  3.000
 3GD  HCRA  CCR  HCR   106.01  3.000
 3GD  HCRA  CCR  CCS   109.28  3.000
 3GD  HCR   CCR  CCS   109.42  3.000
 3GD  HCRA  CCR  CCQ   109.41  3.000
 3GD  HCR   CCR  CCQ   109.46  3.000
 3GD  CCS   CCR  CCQ   113.02  3.000
 3GD  HCSA  CCS  HCS   105.95  3.000
 3GD  HCSA  CCS  CCT   109.36  3.000
 3GD  HCS   CCS  CCT   109.29  3.000
 3GD  HCSA  CCS  CCR   109.26  3.000
 3GD  HCS   CCS  CCR   109.20  3.000
 3GD  CCT   CCS  CCR   113.51  3.000
 3GD  HCTA  CCT  HCT   106.01  3.000
 3GD  HCTA  CCT  CCU   109.28  3.000
 3GD  HCT   CCT  CCU   109.38  3.000
 3GD  HCTA  CCT  CCS   109.39  3.000
 3GD  HCT   CCT  CCS   109.45  3.000
 3GD  CCU   CCT  CCS   113.08  3.000
 3GD  HCUA  CCU  HCU   105.96  3.000
 3GD  HCUA  CCU  CCV   109.38  3.000
 3GD  HCU   CCU  CCV   109.30  3.000
 3GD  HCUA  CCU  CCT   109.26  3.000
 3GD  HCU   CCU  CCT   109.22  3.000
 3GD  CCV   CCU  CCT   113.45  3.000
 3GD  HCVA  CCV  HCV   106.01  3.000
 3GD  HCVA  CCV  CCW   109.28  3.000
 3GD  HCV   CCV  CCW   109.37  3.000
 3GD  HCVA  CCV  CCU   109.36  3.000
 3GD  HCV   CCV  CCU   109.44  3.000
 3GD  CCW   CCV  CCU   113.13  3.000
 3GD  HCWA  CCW  HCW   105.95  3.000
 3GD  HCWA  CCW  CCX   109.32  3.000
 3GD  HCW   CCW  CCX   109.24  3.000
 3GD  HCWA  CCW  CCV   109.31  3.000
 3GD  HCW   CCW  CCV   109.29  3.000
 3GD  CCX   CCW  CCV   113.46  3.000
 3GD  HCXA  CCX  HCX   106.03  3.000
 3GD  HCXA  CCX  CCY   109.60  3.000
 3GD  HCX   CCX  CCY   109.64  3.000
 3GD  HCXA  CCX  CCW   109.27  3.000
 3GD  HCX   CCX  CCW   109.37  3.000
 3GD  CCY   CCX  CCW   112.71  3.000
 3GD  HCYB  CCY  HCYA  107.67  3.000
 3GD  HCYB  CCY  HCY   107.59  3.000
 3GD  HCYA  CCY  HCY   107.53  3.000
 3GD  HCYB  CCY  CCX   111.76  3.000
 3GD  HCYA  CCY  CCX   111.07  3.000
 3GD  HCY   CCY  CCX   111.03  3.000
 3GD  HOBD  OBD  CAW   108.57  3.000
 3GD  HBV   CBV  CBW   120.34  3.000
 3GD  HBV   CBV  CBU   115.81  3.000
 3GD  CBW   CBV  CBU   123.84  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
 3GD  CONST_01  OCD  CCC  N    CA      0.00   0.0  0
 3GD  CONST_02  CCE  CCC  N    CA    180.00   0.0  0
 3GD  CONST_03  HN   N    CCC  OCD   180.00   0.0  0
 3GD  Var_01    HB   CB   OBC  CBB    65.64  30.0  2
 3GD  Var_02    CBU  CBV  CBW  C    -177.22   0.0  2
 3GD  Var_03    CCF  CCE  CCC  N     152.23  30.0  3
 3GD  Var_04    CBL  CBK  CBJ  CBI   180.00  30.0  3
 3GD  Var_05    CBM  CBL  CBK  CBJ   179.67  30.0  3
 3GD  Var_06    CBN  CBM  CBL  CBK  -179.06  30.0  3
 3GD  Var_07    CBO  CBN  CBM  CBL   179.67  30.0  3
 3GD  Var_08    CBP  CBO  CBN  CBM  -177.64  30.0  3
 3GD  Var_09    CBQ  CBP  CBO  CBN   179.82  30.0  3
 3GD  Var_10    CBR  CBQ  CBP  CBO  -175.18  30.0  3
 3GD  Var_11    CBS  CBR  CBQ  CBP  -179.57  30.0  3
 3GD  Var_12    CBT  CBS  CBR  CBQ  -172.96  30.0  3
 3GD  Var_13    CBU  CBT  CBS  CBR  -178.94  30.0  3
 3GD  Var_14    CBV  CBU  CBT  CBS  -174.69  30.0  3
 3GD  Var_15    CBW  CBV  CBU  CBT   117.40  30.0  3
 3GD  Var_16    CCG  CCF  CCE  CCC   169.62  30.0  3
 3GD  Var_17    CCH  CCG  CCF  CCE   179.96  30.0  3
 3GD  Var_18    CCI  CCH  CCG  CCF   174.36  30.0  3
 3GD  Var_19    CCJ  CCI  CCH  CCG  -179.92  30.0  3
 3GD  Var_20    CCK  CCJ  CCI  CCH   176.91  30.0  3
 3GD  Var_21    CCL  CCK  CCJ  CCI  -179.98  30.0  3
 3GD  Var_22    CCM  CCL  CCK  CCJ   177.86  30.0  3
 3GD  Var_23    CCN  CCM  CCL  CCK  -179.98  30.0  3
 3GD  Var_24    CCO  CCN  CCM  CCL   178.33  30.0  3
 3GD  Var_25    CCP  CCO  CCN  CCM  -179.95  30.0  3
 3GD  Var_26    CCQ  CCP  CCO  CCN   178.80  30.0  3
 3GD  Var_27    CCR  CCQ  CCP  CCO  -179.87  30.0  3
 3GD  Var_28    CCS  CCR  CCQ  CCP   179.18  30.0  3
 3GD  Var_29    CCT  CCS  CCR  CCQ  -179.78  30.0  3
 3GD  Var_30    CCU  CCT  CCS  CCR   179.48  30.0  3
 3GD  Var_31    CCV  CCU  CCT  CCS  -179.63  30.0  3
 3GD  Var_32    CCW  CCV  CCU  CCT   179.71  30.0  3
 3GD  Var_33    CCX  CCW  CCV  CCU  -179.49  30.0  3
 3GD  Var_34    CCY  CCX  CCW  CCV   179.88  30.0  3
 3GD  Var_35    HBI  CBI  CBJ  CBK   179.63  30.0  3
 3GD  Var_36    HCY  CCY  CCX  CCW   -59.43  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
 3GD  chir_01  C    O    CA   CBW  negativ
 3GD  chir_02  CA   N    C    CB   positiv
 3GD  chir_03  CAL  CAM  OAU  OBF  negativ
 3GD  chir_04  CAM  OAR  CAL  CAN  negativ
 3GD  chir_05  CAN  OAS  CAM  CAO  positiv
 3GD  chir_06  CAO  O1   CAP  CAN  negativ
 3GD  chir_07  CAP  OAU  CAO  CAQ  negativ
 3GD  chir_08  CAW  CAX  CBB  OBD  positiv
 3GD  chir_09  CAX  OBE  CAW  CAY  positiv
 3GD  chir_10  CAY  OBF  CAZ  CAX  positiv
 3GD  chir_11  CAZ  OBG  CAY  CBA  negativ
 3GD  chir_12  CBB  OBC  OBG  CAW  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
 3GD  plan-1  N    0.020
 3GD  plan-1  CA   0.020
 3GD  plan-1  CCC  0.020
 3GD  plan-1  OCD  0.020
 3GD  plan-1  CCE  0.020
 3GD  plan-1  HN   0.020
 3GD  plan-2  C    0.020
 3GD  plan-2  CBU  0.020
 3GD  plan-2  CBW  0.020
 3GD  plan-2  HBV  0.020
 3GD  plan-2  HBW  0.020
 3GD  plan-2  CBV  0.020

