# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 02:01:14 2020
#   Inital geometry file: a 314 line input string
#   Ligand name: N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=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
 GCY  GCY  N-[(2S,3R,4E)-1-(beta-D-galactopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide  ligand  150  57  .  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_GCY
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
 GCY  C1    C  CH3   0  -0.662    7.9462  16.6364   0.4582
 GCY  N1    N  NH1   0  -0.640    5.1100  -1.9674  -0.0791
 GCY  O1    O  OH1   0  -0.654    8.7739  -2.3889  -0.0469
 GCY  C2    C  CH2   0  -0.419    8.0587  15.2798   1.1405
 GCY  O2    O  O2    0  -0.507    6.0464  -4.5688   0.1105
 GCY  C3    C  CH2   0  -0.406    8.0545  14.1205   0.1515
 GCY  O3    O  OH1   0  -0.670    9.4881  -7.4825   1.8891
 GCY  C4    C  CH2   0  -0.412    8.1484  12.7534   0.8176
 GCY  O4    O  O2    0  -0.488    7.3019  -6.4121   0.4423
 GCY  C5    C  CH2   0  -0.411    8.1485  11.6019  -0.1801
 GCY  O5    O  OH1   0  -0.671    7.0699  -8.6549  -1.3398
 GCY  C6    C  CH2   0  -0.412    8.2303  10.2288   0.4755
 GCY  C7    C  CH2   0  -0.412    8.2308   9.0863  -0.5324
 GCY  C8    C  CH2   0  -0.412    8.2979   7.7064   0.1104
 GCY  C9    C  CH2   0  -0.411    8.2971   6.5748  -0.9096
 GCY  C10   C  CH2   0  -0.412    8.3527   5.1872  -0.2825
 GCY  C11   C  CH2   0  -0.414    8.3450   4.0696  -1.3174
 GCY  C12   C  CH2   0  -0.413    8.3960   2.6740  -0.7085
 GCY  C13   C  CH2   0  -0.478    8.3528   1.5742  -1.7702
 GCY  C14   C  C1    0  -0.213    8.4582   0.2004  -1.1874
 GCY  C15   C  C1    0  -0.250    7.4632  -0.6809  -1.1745
 GCY  C16   C  CH1   0   0.008    7.5185  -2.0606  -0.5814
 GCY  O16   O  OH1   0  -0.674    4.3328  -8.9092  -0.9354
 GCY  C17   C  CH1   0  -0.183    6.4102  -2.2496   0.4830
 GCY  O17   O  OH1   0  -0.668    3.7389  -6.1911  -0.2925
 GCY  C18   C  CH2   0  -0.140    6.4236  -3.6359   1.1067
 GCY  O18   O  O     0  -0.496    4.5355  -0.2763   1.3083
 GCY  C19   C  CH1   0   0.306    6.0042  -5.8855   0.5155
 GCY  C20   C  CH1   0  -0.015    7.3718  -7.7626   0.8515
 GCY  C21   C  CH2   0  -0.156    8.8263  -8.1829   0.8623
 GCY  C22   C  CH1   0  -0.003    6.5174  -8.6498  -0.0471
 GCY  C35   C  CH1   0   0.003    5.0844  -8.1224  -0.0445
 GCY  C36   C  CH1   0  -0.029    5.0648  -6.6470  -0.4172
 GCY  C38   C  CH2   0  -0.576    2.9861  -0.8739  -0.4176
 GCY  C39   C  CH2   0  -0.417    1.7571  -0.8135   0.4844
 GCY  C40   C  CH2   0  -0.415    0.4699  -0.6907  -0.3203
 GCY  C41   C  CH2   0  -0.413   -0.7809  -0.6516   0.5488
 GCY  C42   C  CH2   0  -0.412   -2.0647  -0.5619  -0.2665
 GCY  C43   C  CH2   0  -0.412   -3.3270  -0.5343   0.5865
 GCY  C44   C  CH2   0  -0.412   -4.6037  -0.4745  -0.2429
 GCY  CAJ   C  CH2   0  -0.412   -5.8748  -0.4519   0.5971
 GCY  CAK   C  CH2   0  -0.412   -7.1447  -0.4144  -0.2443
 GCY  CAL   C  CH2   0  -0.412   -8.4227  -0.3947   0.5851
 GCY  CAM   C  CH2   0  -0.412   -9.6867  -0.3724  -0.2657
 GCY  CAN   C  CH2   0  -0.412  -10.9701  -0.3541   0.5553
 GCY  CAO   C  CH2   0  -0.412  -12.2294  -0.3419  -0.3028
 GCY  CAP   C  CH2   0  -0.412  -13.5169  -0.3257   0.5117
 GCY  CAQ   C  CH2   0  -0.412  -14.7723  -0.3143  -0.3520
 GCY  CAR   C  CH2   0  -0.412  -16.0632  -0.3004   0.4573
 GCY  CAS   C  CH2   0  -0.412  -17.3155  -0.2930  -0.4110
 GCY  CAT   C  CH2   0  -0.412  -18.6090  -0.2805   0.3940
 GCY  CAU   C  CH2   0  -0.411  -19.8586  -0.2754  -0.4782
 GCY  CAV   C  CH2   0  -0.411  -21.1546  -0.2646   0.3229
 GCY  CAW   C  CH2   0  -0.406  -22.4013  -0.2606  -0.5532
 GCY  CAX   C  CH2   0  -0.419  -23.7011  -0.2517   0.2424
 GCY  CAY   C  CH3   0  -0.662  -24.9359  -0.2481  -0.6487
 GCY  H1    H  HCH3  0   0.215    7.0183  16.7125  -0.1122
 GCY  H1A   H  HCH3  0   0.225    7.9586  17.4538   1.1800
 GCY  H1B   H  HCH3  0   0.215    8.7720  16.7973  -0.2379
 GCY  HN1   H  HNH1  0   0.394    4.8082  -2.5364  -0.8535
 GCY  HO1   H  HOH1  0   0.448    8.9835  -1.7607   0.6539
 GCY  H2    H  HCH2  0   0.210    8.9752  15.2424   1.7378
 GCY  H2A   H  HCH2  0   0.210    7.2321  15.1553   1.8467
 GCY  H3    H  HCH2  0   0.205    7.1426  14.1662  -0.4550
 GCY  H3A   H  HCH2  0   0.205    8.8880  14.2411  -0.5496
 GCY  HO3   H  HOH1  0   0.456   10.4212  -7.7099   1.8497
 GCY  H4    H  HCH2  0   0.206    9.0577  12.7065   1.4276
 GCY  H4A   H  HCH2  0   0.206    7.3112  12.6307   1.5138
 GCY  H5    H  HCH2  0   0.206    7.2425  11.6556  -0.7945
 GCY  H5A   H  HCH2  0   0.206    8.9889  11.7234  -0.8727
 GCY  HO5   H  HOH1  0   0.452    6.4700  -9.1380  -1.9181
 GCY  H6    H  HCH2  0   0.206    9.1351  10.1718   1.0913
 GCY  H6A   H  HCH2  0   0.206    7.3878  10.1051   1.1651
 GCY  H7    H  HCH2  0   0.206    7.3303   9.1521  -1.1536
 GCY  H7A   H  HCH2  0   0.206    9.0775   9.2084  -1.2171
 GCY  H8    H  HCH2  0   0.206    9.1978   7.6366   0.7319
 GCY  H8A   H  HCH2  0   0.206    7.4496   7.5819   0.7927
 GCY  H9    H  HCH2  0   0.206    7.4004   6.6527  -1.5350
 GCY  H9A   H  HCH2  0   0.206    9.1481   6.6992  -1.5886
 GCY  H10   H  HCH2  0   0.207    9.2509   5.1036   0.3397
 GCY  H10A  H  HCH2  0   0.207    7.5022   5.0608   0.3965
 GCY  H11   H  HCH2  0   0.209    7.4474   4.1594  -1.9395
 GCY  H11A  H  HCH2  0   0.209    9.1953   4.1978  -1.9965
 GCY  H12   H  HCH2  0   0.214    9.3044   2.5702  -0.1053
 GCY  H12A  H  HCH2  0   0.215    7.5556   2.5401  -0.0197
 GCY  H13   H  HCH2  0   0.226    7.4281   1.6644  -2.3474
 GCY  H13A  H  HCH2  0   0.226    9.1770   1.7327  -2.4739
 GCY  H14   H  H     0   0.231    9.4195  -0.0545  -0.7478
 GCY  H15   H  H     0   0.242    6.5168  -0.4069  -1.6318
 GCY  H16   H  HCH1  0   0.245    7.3430  -2.7845  -1.3860
 GCY  HO16  H  HOH1  0   0.456    3.4608  -8.5124  -1.0350
 GCY  H17   H  HCH1  0   0.275    6.5819  -1.5268   1.2845
 GCY  HO17  H  HOH1  0   0.453    3.6713  -5.3323  -0.7203
 GCY  H18   H  HCH2  0   0.230    5.7067  -3.6606   1.9364
 GCY  H18A  H  HCH2  0   0.229    7.4131  -3.8613   1.5123
 GCY  H19   H  HCH1  0   0.182    5.6277  -5.9652   1.5537
 GCY  H20   H  HCH1  0   0.227    6.9767  -7.8687   1.8753
 GCY  H21   H  HCH2  0   0.208    9.2746  -7.9856  -0.1179
 GCY  H21A  H  HCH2  0   0.202    8.8652  -9.2682   1.0232
 GCY  H22   H  HCH1  0   0.235    6.5114  -9.6604   0.3878
 GCY  H35   H  HCH1  0   0.214    4.7004  -8.2223   0.9833
 GCY  H36   H  HCH1  0   0.226    5.4314  -6.5314  -1.4468
 GCY  H38   H  HCH2  0   0.265    3.0504   0.0459  -1.0085
 GCY  H38A  H  HCH2  0   0.243    2.8759  -1.6899  -1.1361
 GCY  H39   H  HCH2  0   0.223    1.7138  -1.7150   1.1039
 GCY  H39A  H  HCH2  0   0.225    1.8456   0.0317   1.1713
 GCY  H40   H  HCH2  0   0.212    0.5118   0.2129  -0.9389
 GCY  H40A  H  HCH2  0   0.211    0.3958  -1.5320  -1.0182
 GCY  H41   H  HCH2  0   0.208   -0.8130  -1.5477   1.1789
 GCY  H41A  H  HCH2  0   0.209   -0.7217   0.2001   1.2354
 GCY  H42   H  HCH2  0   0.207   -2.0333   0.3343  -0.8965
 GCY  H42A  H  HCH2  0   0.207   -2.1145  -1.4130  -0.9552
 GCY  H43   H  HCH2  0   0.206   -3.3520  -1.4232   1.2272
 GCY  H43A  H  HCH2  0   0.207   -3.2903   0.3261   1.2641
 GCY  H44   H  HCH2  0   0.206   -4.5780   0.4132  -0.8852
 GCY  H44A  H  HCH2  0   0.206   -4.6345  -1.3357  -0.9201
 GCY  HAJ   H  HCH2  0   0.206   -5.8964  -1.3338   1.2473
 GCY  HAJA  H  HCH2  0   0.206   -5.8543   0.4164   1.2654
 GCY  HAK   H  HCH2  0   0.206   -7.1220   0.4664  -0.8961
 GCY  HAKA  H  HCH2  0   0.206   -7.1610  -1.2833  -0.9122
 GCY  HAL   H  HCH2  0   0.206   -8.4431  -1.2716   1.2420
 GCY  HALA  H  HCH2  0   0.206   -8.4137   0.4788   1.2468
 GCY  HAM   H  HCH2  0   0.206   -9.6650   0.5036  -0.9240
 GCY  HAN   H  HCH2  0   0.206  -10.9906  -1.2275   1.2170
 GCY  HAO   H  HCH2  0   0.206  -12.2081   0.5312  -0.9650
 GCY  HAOA  H  HCH2  0   0.206  -12.2277  -1.2190  -0.9599
 GCY  HAP   H  HCH2  0   0.206  -13.5395  -1.1996   1.1727
 GCY  HAQ   H  HCH2  0   0.206  -14.7493   0.5596  -1.0130
 GCY  HAR   H  HCH2  0   0.206  -16.0862  -1.1734   1.1195
 GCY  HARA  H  HCH2  0   0.206  -16.0712   0.5772   1.1137
 GCY  HAS   H  HCH2  0   0.206  -17.2919   0.5800  -1.0732
 GCY  HASA  H  HCH2  0   0.206  -17.3058  -1.1703  -1.0678
 GCY  HAT   H  HCH2  0   0.206  -18.6329  -1.1530   1.0568
 GCY  HAU   H  HCH2  0   0.206  -19.8343   0.5973  -1.1406
 GCY  HAV   H  HCH2  0   0.206  -21.1795  -1.1374   0.9853
 GCY  HAVA  H  HCH2  0   0.206  -21.1691   0.6132   0.9789
 GCY  HAY   H  HCH3  0   0.225  -25.8566  -0.2424  -0.0641
 GCY  HAYA  H  HCH3  0   0.215  -24.9501   0.6309  -1.2960
 GCY  HAYB  H  HCH3  0   0.215  -24.9584  -1.1303  -1.2914
 GCY  HAMA  H  HCH2  0   0.206   -9.6927  -1.2464  -0.9270
 GCY  HANA  H  HCH2  0   0.206  -10.9692   0.5231   1.2123
 GCY  HAPA  H  HCH2  0   0.206  -13.5203   0.5509   1.1693
 GCY  HAQA  H  HCH2  0   0.206  -14.7668  -1.1906  -1.0102
 GCY  HATA  H  HCH2  0   0.206  -18.6205   0.5975   1.0498
 GCY  HAUA  H  HCH2  0   0.206  -19.8454  -1.1530  -1.1346
 GCY  HAW   H  HCH2  0   0.205  -22.3767   0.6125  -1.2154
 GCY  HAWA  H  HCH2  0   0.205  -22.3859  -1.1378  -1.2103
 GCY  HAX   H  HCH2  0   0.210  -23.7268  -1.1242   0.9029
 GCY  HAXA  H  HCH2  0   0.210  -23.7181   0.6247   0.8980
 GCY  C37   C  C     0   0.559    4.2767  -1.0036   0.3598

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
 GCY  C1   C2    single  1.523  0.020  1.523
 GCY  N1   C17   single  1.444  0.020  1.444
 GCY  N1   C37   single  1.347  0.020  1.347
 GCY  O1   C16   single  1.403  0.020  1.403
 GCY  C2   C3    single  1.524  0.020  1.524
 GCY  O2   C18   single  1.416  0.020  1.416
 GCY  O2   C19   single  1.378  0.020  1.378
 GCY  C3   C4    single  1.524  0.020  1.524
 GCY  O3   C21   single  1.408  0.020  1.408
 GCY  C4   C5    single  1.524  0.020  1.524
 GCY  O4   C19   single  1.402  0.020  1.402
 GCY  O4   C20   single  1.413  0.020  1.413
 GCY  C5   C6    single  1.524  0.020  1.524
 GCY  O5   C22   single  1.406  0.020  1.406
 GCY  C6   C7    single  1.524  0.020  1.524
 GCY  C7   C8    single  1.524  0.020  1.524
 GCY  C8   C9    single  1.523  0.020  1.523
 GCY  C9   C10   single  1.524  0.020  1.524
 GCY  C10  C11   single  1.523  0.020  1.523
 GCY  C11  C12   single  1.523  0.020  1.523
 GCY  C12  C13   single  1.529  0.020  1.529
 GCY  C13  C14   single  1.496  0.020  1.496
 GCY  C14  C15   double  1.329  0.020  1.329
 GCY  C15  C16   single  1.503  0.020  1.503
 GCY  C16  C17   single  1.548  0.020  1.548
 GCY  O16  C35   single  1.406  0.020  1.406
 GCY  C17  C18   single  1.520  0.020  1.520
 GCY  O17  C36   single  1.408  0.020  1.408
 GCY  O18  C37   double  1.223  0.020  1.223
 GCY  C19  C36   single  1.527  0.020  1.527
 GCY  C20  C21   single  1.514  0.020  1.514
 GCY  C20  C22   single  1.525  0.020  1.525
 GCY  C22  C35   single  1.527  0.020  1.527
 GCY  C35  C36   single  1.522  0.020  1.522
 GCY  C37  C38   single  1.512  0.020  1.512
 GCY  C38  C39   single  1.526  0.020  1.526
 GCY  C39  C40   single  1.523  0.020  1.523
 GCY  C40  C41   single  1.524  0.020  1.524
 GCY  C41  C42   single  1.523  0.020  1.523
 GCY  C42  C43   single  1.524  0.020  1.524
 GCY  C43  C44   single  1.524  0.020  1.524
 GCY  C44  CAJ   single  1.524  0.020  1.524
 GCY  CAJ  CAK   single  1.524  0.020  1.524
 GCY  CAK  CAL   single  1.524  0.020  1.524
 GCY  CAL  CAM   single  1.524  0.020  1.524
 GCY  CAM  CAN   single  1.524  0.020  1.524
 GCY  CAN  CAO   single  1.524  0.020  1.524
 GCY  CAO  CAP   single  1.524  0.020  1.524
 GCY  CAP  CAQ   single  1.524  0.020  1.524
 GCY  CAQ  CAR   single  1.524  0.020  1.524
 GCY  CAR  CAS   single  1.524  0.020  1.524
 GCY  CAS  CAT   single  1.524  0.020  1.524
 GCY  CAT  CAU   single  1.524  0.020  1.524
 GCY  CAU  CAV   single  1.524  0.020  1.524
 GCY  CAV  CAW   single  1.524  0.020  1.524
 GCY  CAW  CAX   single  1.524  0.020  1.524
 GCY  CAX  CAY   single  1.523  0.020  1.523
 GCY  C1   H1    single  0.970  0.020  1.090
 GCY  C1   H1A   single  0.970  0.020  1.090
 GCY  C1   H1B   single  0.970  0.020  1.090
 GCY  N1   HN1   single  0.860  0.020  1.020
 GCY  O1   HO1   single  0.850  0.020  0.980
 GCY  C2   H2    single  0.970  0.020  1.090
 GCY  C2   H2A   single  0.970  0.020  1.090
 GCY  C3   H3    single  0.970  0.020  1.090
 GCY  C3   H3A   single  0.970  0.020  1.090
 GCY  O3   HO3   single  0.850  0.020  0.980
 GCY  C4   H4    single  0.970  0.020  1.090
 GCY  C4   H4A   single  0.970  0.020  1.090
 GCY  C5   H5    single  0.970  0.020  1.090
 GCY  C5   H5A   single  0.970  0.020  1.090
 GCY  O5   HO5   single  0.850  0.020  0.980
 GCY  C6   H6    single  0.970  0.020  1.090
 GCY  C6   H6A   single  0.970  0.020  1.090
 GCY  C7   H7    single  0.970  0.020  1.090
 GCY  C7   H7A   single  0.970  0.020  1.090
 GCY  C8   H8    single  0.970  0.020  1.090
 GCY  C8   H8A   single  0.970  0.020  1.090
 GCY  C9   H9    single  0.970  0.020  1.090
 GCY  C9   H9A   single  0.970  0.020  1.090
 GCY  C10  H10   single  0.970  0.020  1.090
 GCY  C10  H10A  single  0.970  0.020  1.090
 GCY  C11  H11   single  0.970  0.020  1.090
 GCY  C11  H11A  single  0.970  0.020  1.090
 GCY  C12  H12   single  0.970  0.020  1.090
 GCY  C12  H12A  single  0.970  0.020  1.090
 GCY  C13  H13   single  0.970  0.020  1.090
 GCY  C13  H13A  single  0.970  0.020  1.090
 GCY  C14  H14   single  0.930  0.020  1.080
 GCY  C15  H15   single  0.930  0.020  1.080
 GCY  C16  H16   single  0.970  0.020  1.090
 GCY  O16  HO16  single  0.850  0.020  0.980
 GCY  C17  H17   single  0.970  0.020  1.090
 GCY  O17  HO17  single  0.850  0.020  0.980
 GCY  C18  H18   single  0.970  0.020  1.090
 GCY  C18  H18A  single  0.970  0.020  1.090
 GCY  C19  H19   single  0.970  0.020  1.090
 GCY  C20  H20   single  0.970  0.020  1.090
 GCY  C21  H21   single  0.970  0.020  1.090
 GCY  C21  H21A  single  0.970  0.020  1.090
 GCY  C22  H22   single  0.970  0.020  1.090
 GCY  C35  H35   single  0.970  0.020  1.090
 GCY  C36  H36   single  0.970  0.020  1.090
 GCY  C38  H38   single  0.970  0.020  1.090
 GCY  C38  H38A  single  0.970  0.020  1.090
 GCY  C39  H39   single  0.970  0.020  1.090
 GCY  C39  H39A  single  0.970  0.020  1.090
 GCY  C40  H40   single  0.970  0.020  1.090
 GCY  C40  H40A  single  0.970  0.020  1.090
 GCY  C41  H41   single  0.970  0.020  1.090
 GCY  C41  H41A  single  0.970  0.020  1.090
 GCY  C42  H42   single  0.970  0.020  1.090
 GCY  C42  H42A  single  0.970  0.020  1.090
 GCY  C43  H43   single  0.970  0.020  1.090
 GCY  C43  H43A  single  0.970  0.020  1.090
 GCY  C44  H44   single  0.970  0.020  1.090
 GCY  C44  H44A  single  0.970  0.020  1.090
 GCY  CAJ  HAJ   single  0.970  0.020  1.090
 GCY  CAJ  HAJA  single  0.970  0.020  1.090
 GCY  CAK  HAK   single  0.970  0.020  1.090
 GCY  CAK  HAKA  single  0.970  0.020  1.090
 GCY  CAL  HAL   single  0.970  0.020  1.090
 GCY  CAL  HALA  single  0.970  0.020  1.090
 GCY  CAM  HAM   single  0.970  0.020  1.090
 GCY  CAN  HAN   single  0.970  0.020  1.090
 GCY  CAO  HAO   single  0.970  0.020  1.090
 GCY  CAO  HAOA  single  0.970  0.020  1.090
 GCY  CAP  HAP   single  0.970  0.020  1.090
 GCY  CAQ  HAQ   single  0.970  0.020  1.090
 GCY  CAR  HAR   single  0.970  0.020  1.090
 GCY  CAR  HARA  single  0.970  0.020  1.090
 GCY  CAS  HAS   single  0.970  0.020  1.090
 GCY  CAS  HASA  single  0.970  0.020  1.090
 GCY  CAT  HAT   single  0.970  0.020  1.090
 GCY  CAU  HAU   single  0.970  0.020  1.090
 GCY  CAV  HAV   single  0.970  0.020  1.090
 GCY  CAV  HAVA  single  0.970  0.020  1.090
 GCY  CAY  HAY   single  0.970  0.020  1.090
 GCY  CAY  HAYA  single  0.970  0.020  1.090
 GCY  CAY  HAYB  single  0.970  0.020  1.090
 GCY  CAM  HAMA  single  0.970  0.020  1.090
 GCY  CAN  HANA  single  0.970  0.020  1.090
 GCY  CAP  HAPA  single  0.970  0.020  1.090
 GCY  CAQ  HAQA  single  0.970  0.020  1.090
 GCY  CAT  HATA  single  0.970  0.020  1.090
 GCY  CAU  HAUA  single  0.970  0.020  1.090
 GCY  CAW  HAW   single  0.970  0.020  1.090
 GCY  CAW  HAWA  single  0.970  0.020  1.090
 GCY  CAX  HAX   single  0.970  0.020  1.090
 GCY  CAX  HAXA  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
 GCY  H1B   C1   H1A   107.63  3.000
 GCY  H1B   C1   H1    107.42  3.000
 GCY  H1A   C1   H1    107.64  3.000
 GCY  H1B   C1   C2    111.17  3.000
 GCY  H1A   C1   C2    111.74  3.000
 GCY  H1    C1   C2    111.04  3.000
 GCY  HN1   N1   C37   117.98  3.000
 GCY  HN1   N1   C17   117.29  3.000
 GCY  C37   N1   C17   124.73  3.000
 GCY  HO1   O1   C16   108.60  3.000
 GCY  H2A   C2   H2    106.05  3.000
 GCY  H2A   C2   C3    109.28  3.000
 GCY  H2    C2   C3    109.30  3.000
 GCY  H2A   C2   C1    109.56  3.000
 GCY  H2    C2   C1    109.68  3.000
 GCY  C3    C2   C1    112.75  3.000
 GCY  C19   O2   C18   115.52  3.000
 GCY  H3A   C3   H3    105.91  3.000
 GCY  H3A   C3   C4    109.36  3.000
 GCY  H3    C3   C4    109.31  3.000
 GCY  H3A   C3   C2    109.23  3.000
 GCY  H3    C3   C2    109.25  3.000
 GCY  C4    C3   C2    113.50  3.000
 GCY  HO3   O3   C21   107.97  3.000
 GCY  H4A   C4   H4    105.99  3.000
 GCY  H4A   C4   C5    109.36  3.000
 GCY  H4    C4   C5    109.40  3.000
 GCY  H4A   C4   C3    109.33  3.000
 GCY  H4    C4   C3    109.44  3.000
 GCY  C5    C4   C3    113.07  3.000
 GCY  C20   O4   C19   112.93  3.000
 GCY  H5A   C5   H5    105.92  3.000
 GCY  H5A   C5   C6    109.31  3.000
 GCY  H5    C5   C6    109.26  3.000
 GCY  H5A   C5   C4    109.27  3.000
 GCY  H5    C5   C4    109.27  3.000
 GCY  C6    C5   C4    113.53  3.000
 GCY  HO5   O5   C22   108.01  3.000
 GCY  H6A   C6   H6    105.98  3.000
 GCY  H6A   C6   C7    109.38  3.000
 GCY  H6    C6   C7    109.42  3.000
 GCY  H6A   C6   C5    109.35  3.000
 GCY  H6    C6   C5    109.45  3.000
 GCY  C7    C6   C5    113.02  3.000
 GCY  H7A   C7   H7    105.90  3.000
 GCY  H7A   C7   C8    109.29  3.000
 GCY  H7    C7   C8    109.25  3.000
 GCY  H7A   C7   C6    109.27  3.000
 GCY  H7    C7   C6    109.26  3.000
 GCY  C8    C7   C6    113.58  3.000
 GCY  H8A   C8   H8    105.98  3.000
 GCY  H8A   C8   C9    109.40  3.000
 GCY  H8    C8   C9    109.44  3.000
 GCY  H8A   C8   C7    109.36  3.000
 GCY  H8    C8   C7    109.46  3.000
 GCY  C9    C8   C7    112.97  3.000
 GCY  H9A   C9   H9    105.89  3.000
 GCY  H9A   C9   C10   109.27  3.000
 GCY  H9    C9   C10   109.23  3.000
 GCY  H9A   C9   C8    109.28  3.000
 GCY  H9    C9   C8    109.25  3.000
 GCY  C10   C9   C8    113.63  3.000
 GCY  H10A  C10  H10   106.00  3.000
 GCY  H10A  C10  C11   109.42  3.000
 GCY  H10   C10  C11   109.51  3.000
 GCY  H10A  C10  C9    109.38  3.000
 GCY  H10   C10  C9    109.46  3.000
 GCY  C11   C10  C9    112.85  3.000
 GCY  H11A  C11  H11   105.91  3.000
 GCY  H11A  C11  C12   109.21  3.000
 GCY  H11   C11  C12   109.23  3.000
 GCY  H11A  C11  C10   109.35  3.000
 GCY  H11   C11  C10   109.25  3.000
 GCY  C12   C11  C10   113.60  3.000
 GCY  H12A  C12  H12   106.18  3.000
 GCY  H12A  C12  C13   109.09  3.000
 GCY  H12   C12  C13   109.73  3.000
 GCY  H12A  C12  C11   109.74  3.000
 GCY  H12   C12  C11   109.55  3.000
 GCY  C13   C12  C11   112.36  3.000
 GCY  H13A  C13  H13   106.57  3.000
 GCY  H13A  C13  C14   109.28  3.000
 GCY  H13   C13  C14   109.93  3.000
 GCY  H13A  C13  C12   108.71  3.000
 GCY  H13   C13  C12   109.33  3.000
 GCY  C14   C13  C12   112.83  3.000
 GCY  H14   C14  C15   120.16  3.000
 GCY  H14   C14  C13   115.79  3.000
 GCY  C15   C14  C13   124.05  3.000
 GCY  H15   C15  C16   115.46  3.000
 GCY  H15   C15  C14   118.74  3.000
 GCY  C16   C15  C14   125.80  3.000
 GCY  H16   C16  C17   108.02  3.000
 GCY  H16   C16  C15   108.10  3.000
 GCY  C17   C16  C15   110.92  3.000
 GCY  H16   C16  O1    105.56  3.000
 GCY  C17   C16  O1    110.48  3.000
 GCY  C15   C16  O1    113.45  3.000
 GCY  HO16  O16  C35   108.59  3.000
 GCY  H17   C17  C18   107.51  3.000
 GCY  H17   C17  C16   108.12  3.000
 GCY  C18   C17  C16   112.78  3.000
 GCY  H17   C17  N1    107.31  3.000
 GCY  C18   C17  N1    110.23  3.000
 GCY  C16   C17  N1    110.67  3.000
 GCY  HO17  O17  C36   108.42  3.000
 GCY  H18A  C18  H18   107.84  3.000
 GCY  H18A  C18  C17   110.39  3.000
 GCY  H18   C18  C17   108.97  3.000
 GCY  H18A  C18  O2    111.50  3.000
 GCY  H18   C18  O2    110.07  3.000
 GCY  C17   C18  O2    108.05  3.000
 GCY  H19   C19  C36   109.13  3.000
 GCY  H19   C19  O4    109.67  3.000
 GCY  C36   C19  O4    110.49  3.000
 GCY  H19   C19  O2    110.78  3.000
 GCY  C36   C19  O2    108.40  3.000
 GCY  O4    C19  O2    108.36  3.000
 GCY  H20   C20  C22   106.88  3.000
 GCY  H20   C20  C21   108.11  3.000
 GCY  C22   C20  C21   112.40  3.000
 GCY  H20   C20  O4    110.07  3.000
 GCY  C22   C20  O4    110.96  3.000
 GCY  C21   C20  O4    108.36  3.000
 GCY  H21A  C21  H21   107.14  3.000
 GCY  H21A  C21  C20   108.03  3.000
 GCY  H21   C21  C20   109.67  3.000
 GCY  H21A  C21  O3    111.60  3.000
 GCY  H21   C21  O3    111.74  3.000
 GCY  C20   C21  O3    108.58  3.000
 GCY  H22   C22  C35   108.15  3.000
 GCY  H22   C22  C20   107.74  3.000
 GCY  C35   C22  C20   108.90  3.000
 GCY  H22   C22  O5    111.24  3.000
 GCY  C35   C22  O5    111.81  3.000
 GCY  C20   C22  O5    108.89  3.000
 GCY  H35   C35  C36   108.17  3.000
 GCY  H35   C35  C22   107.30  3.000
 GCY  C36   C35  C22   110.27  3.000
 GCY  H35   C35  O16   110.73  3.000
 GCY  C36   C35  O16   112.36  3.000
 GCY  C22   C35  O16   107.89  3.000
 GCY  H36   C36  C35   109.09  3.000
 GCY  H36   C36  C19   108.34  3.000
 GCY  C35   C36  C19   109.02  3.000
 GCY  H36   C36  O17   111.29  3.000
 GCY  C35   C36  O17   107.72  3.000
 GCY  C19   C36  O17   111.33  3.000
 GCY  H38A  C38  H38   106.17  3.000
 GCY  H38A  C38  C39   109.70  3.000
 GCY  H38   C38  C39   109.45  3.000
 GCY  H38A  C38  C37   111.10  3.000
 GCY  H38   C38  C37   107.41  3.000
 GCY  C39   C38  C37   112.76  3.000
 GCY  H39A  C39  H39   106.52  3.000
 GCY  H39A  C39  C40   109.77  3.000
 GCY  H39   C39  C40   109.39  3.000
 GCY  H39A  C39  C38   109.70  3.000
 GCY  H39   C39  C38   109.50  3.000
 GCY  C40   C39  C38   111.82  3.000
 GCY  H40A  C40  H40   106.03  3.000
 GCY  H40A  C40  C41   109.12  3.000
 GCY  H40   C40  C41   109.41  3.000
 GCY  H40A  C40  C39   109.38  3.000
 GCY  H40   C40  C39   109.41  3.000
 GCY  C41   C40  C39   113.24  3.000
 GCY  H41A  C41  H41   106.08  3.000
 GCY  H41A  C41  C42   109.58  3.000
 GCY  H41   C41  C42   109.34  3.000
 GCY  H41A  C41  C40   109.46  3.000
 GCY  H41   C41  C40   109.34  3.000
 GCY  C42   C41  C40   112.83  3.000
 GCY  H42A  C42  H42   105.96  3.000
 GCY  H42A  C42  C43   109.16  3.000
 GCY  H42   C42  C43   109.31  3.000
 GCY  H42A  C42  C41   109.20  3.000
 GCY  H42   C42  C41   109.37  3.000
 GCY  C43   C42  C41   113.55  3.000
 GCY  H43A  C43  H43   106.03  3.000
 GCY  H43A  C43  C44   109.50  3.000
 GCY  H43   C43  C44   109.33  3.000
 GCY  H43A  C43  C42   109.43  3.000
 GCY  H43   C43  C42   109.35  3.000
 GCY  C44   C43  C42   112.96  3.000
 GCY  H44A  C44  H44   105.96  3.000
 GCY  H44A  C44  CAJ   109.20  3.000
 GCY  H44   C44  CAJ   109.31  3.000
 GCY  H44A  C44  C43   109.21  3.000
 GCY  H44   C44  C43   109.34  3.000
 GCY  CAJ   C44  C43   113.55  3.000
 GCY  HAJA  CAJ  HAJ   106.03  3.000
 GCY  HAJA  CAJ  CAK   109.45  3.000
 GCY  HAJ   CAJ  CAK   109.33  3.000
 GCY  HAJA  CAJ  C44   109.41  3.000
 GCY  HAJ   CAJ  C44   109.36  3.000
 GCY  CAK   CAJ  C44   113.03  3.000
 GCY  HAKA  CAK  HAK   105.96  3.000
 GCY  HAKA  CAK  CAL   109.24  3.000
 GCY  HAK   CAK  CAL   109.31  3.000
 GCY  HAKA  CAK  CAJ   109.23  3.000
 GCY  HAK   CAK  CAJ   109.32  3.000
 GCY  CAL   CAK  CAJ   113.50  3.000
 GCY  HALA  CAL  HAL   106.02  3.000
 GCY  HALA  CAL  CAM   109.41  3.000
 GCY  HAL   CAL  CAM   109.33  3.000
 GCY  HALA  CAL  CAK   109.40  3.000
 GCY  HAL   CAL  CAK   109.36  3.000
 GCY  CAM   CAL  CAK   113.08  3.000
 GCY  HAMA  CAM  HAM   105.97  3.000
 GCY  HAMA  CAM  CAN   109.27  3.000
 GCY  HAM   CAM  CAN   109.32  3.000
 GCY  HAMA  CAM  CAL   109.25  3.000
 GCY  HAM   CAM  CAL   109.31  3.000
 GCY  CAN   CAM  CAL   113.45  3.000
 GCY  HANA  CAN  HAN   106.02  3.000
 GCY  HANA  CAN  CAO   109.38  3.000
 GCY  HAN   CAN  CAO   109.33  3.000
 GCY  HANA  CAN  CAM   109.38  3.000
 GCY  HAN   CAN  CAM   109.36  3.000
 GCY  CAO   CAN  CAM   113.12  3.000
 GCY  HAOA  CAO  HAO   105.98  3.000
 GCY  HAOA  CAO  CAP   109.29  3.000
 GCY  HAO   CAO  CAP   109.33  3.000
 GCY  HAOA  CAO  CAN   109.26  3.000
 GCY  HAO   CAO  CAN   109.30  3.000
 GCY  CAP   CAO  CAN   113.42  3.000
 GCY  HAPA  CAP  HAP   106.01  3.000
 GCY  HAPA  CAP  CAQ   109.37  3.000
 GCY  HAP   CAP  CAQ   109.32  3.000
 GCY  HAPA  CAP  CAO   109.38  3.000
 GCY  HAP   CAP  CAO   109.35  3.000
 GCY  CAQ   CAP  CAO   113.16  3.000
 GCY  HAQA  CAQ  HAQ   105.98  3.000
 GCY  HAQA  CAQ  CAR   109.30  3.000
 GCY  HAQ   CAQ  CAR   109.33  3.000
 GCY  HAQA  CAQ  CAP   109.28  3.000
 GCY  HAQ   CAQ  CAP   109.30  3.000
 GCY  CAR   CAQ  CAP   113.39  3.000
 GCY  HARA  CAR  HAR   106.01  3.000
 GCY  HARA  CAR  CAS   109.35  3.000
 GCY  HAR   CAR  CAS   109.32  3.000
 GCY  HARA  CAR  CAQ   109.37  3.000
 GCY  HAR   CAR  CAQ   109.36  3.000
 GCY  CAS   CAR  CAQ   113.18  3.000
 GCY  HASA  CAS  HAS   105.98  3.000
 GCY  HASA  CAS  CAT   109.31  3.000
 GCY  HAS   CAS  CAT   109.33  3.000
 GCY  HASA  CAS  CAR   109.29  3.000
 GCY  HAS   CAS  CAR   109.30  3.000
 GCY  CAT   CAS  CAR   113.37  3.000
 GCY  HATA  CAT  HAT   106.01  3.000
 GCY  HATA  CAT  CAU   109.34  3.000
 GCY  HAT   CAT  CAU   109.32  3.000
 GCY  HATA  CAT  CAS   109.37  3.000
 GCY  HAT   CAT  CAS   109.36  3.000
 GCY  CAU   CAT  CAS   113.19  3.000
 GCY  HAUA  CAU  HAU   105.98  3.000
 GCY  HAUA  CAU  CAV   109.31  3.000
 GCY  HAU   CAU  CAV   109.33  3.000
 GCY  HAUA  CAU  CAT   109.29  3.000
 GCY  HAU   CAU  CAT   109.29  3.000
 GCY  CAV   CAU  CAT   113.37  3.000
 GCY  HAVA  CAV  HAV   106.01  3.000
 GCY  HAVA  CAV  CAW   109.35  3.000
 GCY  HAV   CAV  CAW   109.33  3.000
 GCY  HAVA  CAV  CAU   109.36  3.000
 GCY  HAV   CAV  CAU   109.36  3.000
 GCY  CAW   CAV  CAU   113.18  3.000
 GCY  HAWA  CAW  HAW   105.96  3.000
 GCY  HAWA  CAW  CAX   109.25  3.000
 GCY  HAW   CAW  CAX   109.27  3.000
 GCY  HAWA  CAW  CAV   109.33  3.000
 GCY  HAW   CAW  CAV   109.33  3.000
 GCY  CAX   CAW  CAV   113.43  3.000
 GCY  HAXA  CAX  HAX   106.04  3.000
 GCY  HAXA  CAX  CAY   109.64  3.000
 GCY  HAX   CAX  CAY   109.63  3.000
 GCY  HAXA  CAX  CAW   109.30  3.000
 GCY  HAX   CAX  CAW   109.29  3.000
 GCY  CAY   CAX  CAW   112.71  3.000
 GCY  HAYB  CAY  HAYA  107.53  3.000
 GCY  HAYB  CAY  HAY   107.60  3.000
 GCY  HAYA  CAY  HAY   107.61  3.000
 GCY  HAYB  CAY  CAX   111.06  3.000
 GCY  HAYA  CAY  CAX   111.07  3.000
 GCY  HAY   CAY  CAX   111.77  3.000
 GCY  C38   C37  O18   121.89  3.000
 GCY  C38   C37  N1    114.94  3.000
 GCY  O18   C37  N1    123.17  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
 GCY  CONST_01  O18  C37  N1   C17     0.00   0.0  0
 GCY  CONST_02  C38  C37  N1   C17   180.00   0.0  0
 GCY  CONST_03  HN1  N1   C37  O18   180.00   0.0  0
 GCY  Var_01    H18  C18  O2   C19   -60.94  30.0  3
 GCY  Var_02    C16  C15  C14  C13  -178.96   0.0  2
 GCY  Var_03    C4   C3   C2   C1   -179.26  30.0  3
 GCY  Var_04    C39  C38  C37  N1    131.67  30.0  3
 GCY  Var_05    C5   C4   C3   C2   -179.79  30.0  3
 GCY  Var_06    C6   C5   C4   C3   -179.51  30.0  3
 GCY  Var_07    C7   C6   C5   C4   -179.95  30.0  3
 GCY  Var_08    C8   C7   C6   C5   -179.41  30.0  3
 GCY  Var_09    C9   C8   C7   C6    179.98  30.0  3
 GCY  Var_10    C10  C9   C8   C7   -179.54  30.0  3
 GCY  Var_11    C11  C10  C9   C8    179.75  30.0  3
 GCY  Var_12    C12  C11  C10  C9   -179.83  30.0  3
 GCY  Var_13    C13  C12  C11  C10   178.61  30.0  3
 GCY  Var_14    C14  C13  C12  C11   177.67  30.0  3
 GCY  Var_15    C15  C14  C13  C12   111.03  30.0  3
 GCY  Var_16    C40  C39  C38  C37  -179.69  30.0  3
 GCY  Var_17    C41  C40  C39  C38   179.01  30.0  3
 GCY  Var_18    C42  C41  C40  C39  -178.64  30.0  3
 GCY  Var_19    C43  C42  C41  C40   179.49  30.0  3
 GCY  Var_20    C44  C43  C42  C41  -178.77  30.0  3
 GCY  Var_21    CAJ  C44  C43  C42   179.77  30.0  3
 GCY  Var_22    CAK  CAJ  C44  C43  -179.08  30.0  3
 GCY  Var_23    CAL  CAK  CAJ  C44   179.87  30.0  3
 GCY  Var_24    CAM  CAL  CAK  CAJ  -179.38  30.0  3
 GCY  Var_25    CAN  CAM  CAL  CAK   179.93  30.0  3
 GCY  Var_26    CAO  CAN  CAM  CAL  -179.59  30.0  3
 GCY  Var_27    CAP  CAO  CAN  CAM   179.91  30.0  3
 GCY  Var_28    CAQ  CAP  CAO  CAN  -179.97  30.0  3
 GCY  Var_29    CAR  CAQ  CAP  CAO   179.91  30.0  3
 GCY  Var_30    CAS  CAR  CAQ  CAP  -179.84  30.0  3
 GCY  Var_31    CAT  CAS  CAR  CAQ   179.95  30.0  3
 GCY  Var_32    CAU  CAT  CAS  CAR  -179.90  30.0  3
 GCY  Var_33    CAV  CAU  CAT  CAS   179.93  30.0  3
 GCY  Var_34    CAW  CAV  CAU  CAT  -179.96  30.0  3
 GCY  Var_35    CAX  CAW  CAV  CAU   179.92  30.0  3
 GCY  Var_36    CAY  CAX  CAW  CAV  -179.99  30.0  3
 GCY  Var_37    H1   C1   C2   C3     60.24  30.0  3
 GCY  Var_38    HAY  CAY  CAX  CAW   179.97  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
 GCY  chir_01  C16  O1   C15  C17  positiv
 GCY  chir_02  C17  N1   C16  C18  positiv
 GCY  chir_03  C19  O2   O4   C36  positiv
 GCY  chir_04  C20  O4   C21  C22  positiv
 GCY  chir_05  C22  O5   C20  C35  negativ
 GCY  chir_06  C35  O16  C36  C22  positiv
 GCY  chir_07  C36  O17  C35  C19  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
 GCY  plan-1  N1   0.020
 GCY  plan-1  C17  0.020
 GCY  plan-1  O18  0.020
 GCY  plan-1  C38  0.020
 GCY  plan-1  HN1  0.020
 GCY  plan-1  C37  0.020
 GCY  plan-2  C13  0.020
 GCY  plan-2  C14  0.020
 GCY  plan-2  C15  0.020
 GCY  plan-2  C16  0.020
 GCY  plan-2  H14  0.020
 GCY  plan-2  H15  0.020

