# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 18:31:58 2020
#   Inital geometry file: a 250 line input string
#   Ligand name: 1,2,3,4,6-pentakis-O-[(3,4,5-trihydroxyphenyl)carbonyl]-alpha-L-gulopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc(O)c1O)C(=O)OC[C@@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6
#
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
 GGP  GGP  1,2,3,4,6-pentakis-O-[(3,4,5-trihydroxyphenyl)carbonyl]-alpha-L-gulopyranose  ligand  99  67  .  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_GGP
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
 GGP  C1    C  CH1   0   0.008  -0.2364  -0.4257   2.3692
 GGP  C2    C  CH1   0  -0.050  -1.3804  -1.3471   1.9801
 GGP  C3    C  CH1   0  -0.053  -1.7371  -1.1070   0.5130
 GGP  C4    C  CH1   0  -0.007  -2.0101   0.3777   0.2740
 GGP  C5    C  CH1   0   0.244  -0.9426   1.3041   0.8885
 GGP  O6    O  O2    0  -0.480  -0.6148   0.9297   2.1731
 GGP  O7    O  O2    0  -0.466   0.2498   1.2749   0.1107
 GGP  C8    C  C     0   0.554   0.3926   2.1060  -0.9196
 GGP  O9    O  O     0  -0.437  -0.4277   2.9241  -1.2521
 GGP  C10   C  CR6   0  -0.011   1.6677   1.8715  -1.6303
 GGP  C11   C  CR16  0  -0.408   1.6411   1.9004  -3.0160
 GGP  C12   C  CR6   0   0.322   2.7865   1.5726  -3.7264
 GGP  O13   O  OH1   0  -0.635   2.7099   1.4839  -5.0682
 GGP  C14   C  CR6   0   0.206   3.9863   1.3559  -3.0524
 GGP  O15   O  OH1   0  -0.639   5.0880   1.1189  -3.7992
 GGP  C16   C  CR6   0   0.280   4.0214   1.4107  -1.6569
 GGP  O17   O  OH1   0  -0.663   5.2221   1.2179  -1.0774
 GGP  C18   C  CR16  0  -0.411   2.8466   1.6015  -0.9440
 GGP  C19   C  C     0   0.604   2.5481  -0.6217   4.3588
 GGP  O20   O  O     0  -0.437   2.4421  -1.5934   5.0657
 GGP  C21   C  CR6   0  -0.097   3.8379  -0.0680   3.8954
 GGP  C22   C  CR16  0  -0.404   5.0124  -0.6827   4.3230
 GGP  C23   C  CR6   0   0.295   6.2320  -0.2658   3.8232
 GGP  O24   O  OH1   0  -0.639   7.4194  -0.7967   4.1774
 GGP  C25   C  CR6   0   0.247   6.2961   0.7663   2.8784
 GGP  O26   O  OH1   0  -0.607   7.4515   1.1884   2.3483
 GGP  C27   C  CR6   0   0.315   5.1145   1.3811   2.4722
 GGP  O28   O  OH1   0  -0.673   5.2312   2.3539   1.5239
 GGP  C29   C  CR16  0  -0.402   3.8913   0.9707   2.9708
 GGP  C30   C  CH2   0  -0.216   0.2311  -0.5729   3.8029
 GGP  O31   O  O2    0  -0.470   1.5106   0.0555   3.8726
 GGP  O32   O  O2    0  -0.487  -2.5584  -1.0182   2.7063
 GGP  C33   C  C     0   0.624  -2.9274  -1.7399   3.7668
 GGP  O34   O  O     0  -0.440  -2.2763  -2.6560   4.2038
 GGP  C35   C  CR6   0  -0.099  -4.2090  -1.2740   4.3317
 GGP  C36   C  CR16  0  -0.414  -4.6818  -1.9046   5.4815
 GGP  C37   C  CR6   0   0.298  -5.8778  -1.4951   6.0433
 GGP  O38   O  OH1   0  -0.640  -6.4191  -2.0350   7.1546
 GGP  C39   C  CR6   0   0.199  -6.6115  -0.4583   5.4608
 GGP  O40   O  OH1   0  -0.629  -7.7788  -0.0164   5.9646
 GGP  C41   C  CR6   0   0.330  -6.1330   0.1666   4.3083
 GGP  O42   O  OH1   0  -0.632  -6.8146   1.1685   3.7208
 GGP  C43   C  CR16  0  -0.394  -4.9333  -0.2397   3.7460
 GGP  O44   O  O2    0  -0.490  -2.0574   0.5610  -1.1255
 GGP  C45   C  C     0   0.624  -2.9457   1.3992  -1.6688
 GGP  O46   O  O     0  -0.431  -3.7778   1.9882  -1.0275
 GGP  C47   C  CR6   0  -0.084  -2.7910   1.4895  -3.1351
 GGP  C48   C  CR16  0  -0.387  -3.7632   2.1786  -3.8520
 GGP  C49   C  CR6   0   0.325  -3.6563   2.2986  -5.2283
 GGP  O50   O  OH1   0  -0.631  -4.6146   2.9648  -5.8991
 GGP  C51   C  CR6   0   0.200  -2.5596   1.7448  -5.8937
 GGP  O52   O  OH1   0  -0.628  -2.4990   1.9084  -7.2277
 GGP  C53   C  CR6   0   0.284  -1.5856   1.0589  -5.1668
 GGP  O54   O  OH1   0  -0.642  -0.5584   0.5551  -5.8930
 GGP  C55   C  CR16  0  -0.423  -1.7043   0.9194  -3.7955
 GGP  O56   O  O2    0  -0.481  -0.6084  -1.5002  -0.2519
 GGP  C57   C  C     0   0.618  -0.7842  -1.9656  -1.4952
 GGP  O58   O  O     0  -0.430  -1.8453  -2.3429  -1.9215
 GGP  C59   C  CR6   0  -0.100   0.4676  -1.9460  -2.2787
 GGP  C60   C  CR16  0  -0.427   0.3639  -2.1331  -3.6562
 GGP  C61   C  CR6   0   0.270   1.5007  -2.0757  -4.4427
 GGP  O62   O  OH1   0  -0.643   1.4959  -2.1989  -5.7893
 GGP  C63   C  CR6   0   0.243   2.7563  -1.8744  -3.8641
 GGP  O64   O  OH1   0  -0.612   3.8840  -1.8200  -4.5881
 GGP  C65   C  CR6   0   0.323   2.8549  -1.7324  -2.4788
 GGP  O66   O  OH1   0  -0.625   4.1001  -1.6026  -1.9837
 GGP  C67   C  CR16  0  -0.400   1.7123  -1.7309  -1.6935
 GGP  HC1   H  HCH1  0   0.270   0.6153  -0.6944   1.7330
 GGP  HC2   H  HCH1  0   0.311  -1.0965  -2.3926   2.1242
 GGP  HC3   H  HCH1  0   0.307  -2.6185  -1.6931   0.2431
 GGP  HC4   H  HCH1  0   0.303  -2.9673   0.6326   0.7349
 GGP  HC5   H  HCH1  0   0.288  -1.3269   2.3246   0.9490
 GGP  H11   H  HCR6  0   0.274   0.7270   2.1391  -3.5435
 GGP  H13   H  HOH1  0   0.472   3.5408   1.1488  -5.4286
 GGP  H15   H  HOH1  0   0.477   5.6859   0.5134  -3.3453
 GGP  H17   H  HOH1  0   0.484   5.2408   1.6016  -0.1830
 GGP  H18   H  HCR6  0   0.252   2.8554   1.5699   0.1376
 GGP  H22   H  HCR6  0   0.284   4.9745  -1.4942   5.0390
 GGP  H24   H  HOH1  0   0.487   7.3059  -1.5205   4.8037
 GGP  H26   H  HOH1  0   0.481   8.1886   0.6623   2.6822
 GGP  H28   H  HOH1  0   0.487   4.5027   2.9830   1.5930
 GGP  H29   H  HCR6  0   0.280   2.9862   1.4558   2.6285
 GGP  H301  H  HCH2  0   0.267   0.3053  -1.6286   4.0623
 GGP  H302  H  HCH2  0   0.261  -0.4424  -0.0852   4.5096
 GGP  H36   H  HCR6  0   0.280  -4.1155  -2.7064   5.9387
 GGP  H38   H  HOH1  0   0.486  -5.8758  -2.7566   7.4903
 GGP  H40   H  HOH1  0   0.486  -8.0566  -0.5448   6.7227
 GGP  H42   H  HOH1  0   0.476  -7.6368   1.3501   4.1913
 GGP  H43   H  HCR6  0   0.273  -4.5876   0.2637   2.8540
 GGP  H48   H  HCR6  0   0.272  -4.6104   2.6243  -3.3481
 GGP  H50   H  HOH1  0   0.476  -4.4172   2.9936  -6.8429
 GGP  H52   H  HOH1  0   0.486  -1.6707   1.5656  -7.5854
 GGP  H54   H  HOH1  0   0.471   0.2003   0.3498  -5.3360
 GGP  H55   H  HCR6  0   0.278  -0.9397   0.3788  -3.2553
 GGP  H60   H  HCR6  0   0.286  -0.6002  -2.3211  -4.1129
 GGP  H62   H  HOH1  0   0.485   0.6352  -2.4892  -6.1113
 GGP  H64   H  HOH1  0   0.477   3.6970  -1.9954  -5.5185
 GGP  H66   H  HOH1  0   0.471   4.0713  -1.5058  -1.0260
 GGP  H67   H  HCR6  0   0.275   1.8078  -1.5919  -0.6245

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
 GGP  C1   C2    single    1.520  0.020  1.520
 GGP  C1   O6    single    1.421  0.020  1.421
 GGP  C1   C30   single    1.515  0.020  1.515
 GGP  C1   HC1   single    0.970  0.020  1.090
 GGP  C2   C3    single    1.529  0.020  1.529
 GGP  C2   O32   single    1.422  0.020  1.422
 GGP  C2   HC2   single    0.970  0.020  1.090
 GGP  C3   C4    single    1.528  0.020  1.528
 GGP  C3   O56   single    1.419  0.020  1.419
 GGP  C3   HC3   single    0.970  0.020  1.090
 GGP  C4   C5    single    1.541  0.020  1.541
 GGP  C4   O44   single    1.412  0.020  1.412
 GGP  C4   HC4   single    0.970  0.020  1.090
 GGP  C5   O6    single    1.378  0.020  1.378
 GGP  C5   O7    single    1.424  0.020  1.424
 GGP  C5   HC5   single    0.970  0.020  1.090
 GGP  O7   C8    single    1.331  0.020  1.331
 GGP  C8   O9    double    1.205  0.020  1.205
 GGP  C8   C10   single    1.479  0.020  1.479
 GGP  C10  C11   aromatic  1.386  0.020  1.386
 GGP  C10  C18   aromatic  1.391  0.020  1.391
 GGP  C11  C12   aromatic  1.387  0.020  1.387
 GGP  C11  H11   single    0.930  0.020  1.080
 GGP  C12  O13   single    1.347  0.020  1.347
 GGP  C12  C14   aromatic  1.393  0.020  1.393
 GGP  O13  H13   single    0.850  0.020  0.980
 GGP  C14  O15   single    1.352  0.020  1.352
 GGP  C14  C16   aromatic  1.397  0.020  1.397
 GGP  O15  H15   single    0.850  0.020  0.980
 GGP  C16  O17   single    1.347  0.020  1.347
 GGP  C16  C18   aromatic  1.387  0.020  1.387
 GGP  O17  H17   single    0.850  0.020  0.980
 GGP  C18  H18   single    0.930  0.020  1.080
 GGP  C19  O20   double    1.206  0.020  1.206
 GGP  C19  C21   single    1.478  0.020  1.478
 GGP  C19  O31   single    1.331  0.020  1.331
 GGP  C21  C22   aromatic  1.393  0.020  1.393
 GGP  C21  C29   aromatic  1.392  0.020  1.392
 GGP  C22  C23   aromatic  1.382  0.020  1.382
 GGP  C22  H22   single    0.930  0.020  1.080
 GGP  C23  O24   single    1.348  0.020  1.348
 GGP  C23  C25   aromatic  1.401  0.020  1.401
 GGP  O24  H24   single    0.850  0.020  0.980
 GGP  C25  O26   single    1.339  0.020  1.339
 GGP  C25  C27   aromatic  1.393  0.020  1.393
 GGP  O26  H26   single    0.850  0.020  0.980
 GGP  C27  O28   single    1.363  0.020  1.363
 GGP  C27  C29   aromatic  1.383  0.020  1.383
 GGP  O28  H28   single    0.850  0.020  0.980
 GGP  C29  H29   single    0.930  0.020  1.080
 GGP  C30  O31   single    1.427  0.020  1.427
 GGP  C30  H301  single    0.970  0.020  1.090
 GGP  C30  H302  single    0.970  0.020  1.090
 GGP  O32  C33   single    1.335  0.020  1.335
 GGP  C33  O34   double    1.206  0.020  1.206
 GGP  C33  C35   single    1.476  0.020  1.476
 GGP  C35  C36   aromatic  1.394  0.020  1.394
 GGP  C35  C43   aromatic  1.392  0.020  1.392
 GGP  C36  C37   aromatic  1.383  0.020  1.383
 GGP  C36  H36   single    0.930  0.020  1.080
 GGP  C37  O38   single    1.349  0.020  1.349
 GGP  C37  C39   aromatic  1.397  0.020  1.397
 GGP  O38  H38   single    0.850  0.020  0.980
 GGP  C39  O40   single    1.346  0.020  1.346
 GGP  C39  C41   aromatic  1.396  0.020  1.396
 GGP  O40  H40   single    0.850  0.020  0.980
 GGP  C41  O42   single    1.347  0.020  1.347
 GGP  C41  C43   aromatic  1.386  0.020  1.386
 GGP  O42  H42   single    0.850  0.020  0.980
 GGP  C43  H43   single    0.930  0.020  1.080
 GGP  O44  C45   single    1.337  0.020  1.337
 GGP  C45  O46   double    1.204  0.020  1.204
 GGP  C45  C47   single    1.477  0.020  1.477
 GGP  C47  C48   aromatic  1.391  0.020  1.391
 GGP  C47  C55   aromatic  1.394  0.020  1.394
 GGP  C48  C49   aromatic  1.386  0.020  1.386
 GGP  C48  H48   single    0.930  0.020  1.080
 GGP  C49  O50   single    1.346  0.020  1.346
 GGP  C49  C51   aromatic  1.397  0.020  1.397
 GGP  O50  H50   single    0.850  0.020  0.980
 GGP  C51  O52   single    1.345  0.020  1.345
 GGP  C51  C53   aromatic  1.396  0.020  1.396
 GGP  O52  H52   single    0.850  0.020  0.980
 GGP  C53  O54   single    1.355  0.020  1.355
 GGP  C53  C55   aromatic  1.383  0.020  1.383
 GGP  O54  H54   single    0.850  0.020  0.980
 GGP  C55  H55   single    0.930  0.020  1.080
 GGP  O56  C57   single    1.339  0.020  1.339
 GGP  C57  O58   double    1.204  0.020  1.204
 GGP  C57  C59   single    1.477  0.020  1.477
 GGP  C59  C60   aromatic  1.394  0.020  1.394
 GGP  C59  C67   aromatic  1.392  0.020  1.392
 GGP  C60  C61   aromatic  1.384  0.020  1.384
 GGP  C60  H60   single    0.930  0.020  1.080
 GGP  C61  O62   single    1.352  0.020  1.352
 GGP  C61  C63   aromatic  1.397  0.020  1.397
 GGP  O62  H62   single    0.850  0.020  0.980
 GGP  C63  O64   single    1.341  0.020  1.341
 GGP  C63  C65   aromatic  1.396  0.020  1.396
 GGP  O64  H64   single    0.850  0.020  0.980
 GGP  C65  O66   single    1.346  0.020  1.346
 GGP  C65  C67   aromatic  1.386  0.020  1.386
 GGP  O66  H66   single    0.850  0.020  0.980
 GGP  C67  H67   single    0.930  0.020  1.080

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
 GGP  HC1   C1   C30   106.59  3.000
 GGP  HC1   C1   O6    111.13  3.000
 GGP  C30   C1   O6    107.79  3.000
 GGP  HC1   C1   C2    106.71  3.000
 GGP  C30   C1   C2    114.56  3.000
 GGP  O6    C1   C2    110.04  3.000
 GGP  HC2   C2   O32   111.65  3.000
 GGP  HC2   C2   C3    109.72  3.000
 GGP  O32   C2   C3    105.09  3.000
 GGP  HC2   C2   C1    110.53  3.000
 GGP  O32   C2   C1    110.64  3.000
 GGP  C3    C2   C1    109.04  3.000
 GGP  HC3   C3   O56   111.10  3.000
 GGP  HC3   C3   C4    109.78  3.000
 GGP  O56   C3   C4    109.08  3.000
 GGP  HC3   C3   C2    109.94  3.000
 GGP  O56   C3   C2    106.75  3.000
 GGP  C4    C3   C2    110.14  3.000
 GGP  HC4   C4   O44   111.00  3.000
 GGP  HC4   C4   C5    107.36  3.000
 GGP  O44   C4   C5    109.90  3.000
 GGP  HC4   C4   C3    108.49  3.000
 GGP  O44   C4   C3    106.68  3.000
 GGP  C5    C4   C3    113.44  3.000
 GGP  HC5   C5   O7    110.13  3.000
 GGP  HC5   C5   O6    106.63  3.000
 GGP  O7    C5   O6    107.73  3.000
 GGP  HC5   C5   C4    109.87  3.000
 GGP  O7    C5   C4    110.48  3.000
 GGP  O6    C5   C4    111.92  3.000
 GGP  C5    O6   C1    116.83  3.000
 GGP  C8    O7   C5    119.98  3.000
 GGP  C10   C8   O9    124.19  3.000
 GGP  C10   C8   O7    111.43  3.000
 GGP  O9    C8   O7    124.35  3.000
 GGP  C18   C10  C11   120.91  3.000
 GGP  C18   C10  C8    121.65  3.000
 GGP  C11   C10  C8    117.43  3.000
 GGP  H11   C11  C12   120.00  3.000
 GGP  H11   C11  C10   120.54  3.000
 GGP  C12   C11  C10   119.41  3.000
 GGP  C14   C12  O13   121.38  3.000
 GGP  C14   C12  C11   120.01  3.000
 GGP  O13   C12  C11   118.61  3.000
 GGP  H13   O13  C12   110.22  3.000
 GGP  C16   C14  O15   122.56  3.000
 GGP  C16   C14  C12   119.92  3.000
 GGP  O15   C14  C12   117.51  3.000
 GGP  H15   O15  C14   110.82  3.000
 GGP  C18   C16  O17   123.60  3.000
 GGP  C18   C16  C14   119.83  3.000
 GGP  O17   C16  C14   116.52  3.000
 GGP  H17   O17  C16   110.85  3.000
 GGP  H18   C18  C16   120.18  3.000
 GGP  H18   C18  C10   120.39  3.000
 GGP  C16   C18  C10   119.40  3.000
 GGP  O31   C19  C21   112.03  3.000
 GGP  O31   C19  O20   123.74  3.000
 GGP  C21   C19  O20   124.20  3.000
 GGP  C29   C21  C22   120.06  3.000
 GGP  C29   C21  C19   121.42  3.000
 GGP  C22   C21  C19   118.31  3.000
 GGP  H22   C22  C23   119.73  3.000
 GGP  H22   C22  C21   120.28  3.000
 GGP  C23   C22  C21   119.99  3.000
 GGP  C25   C23  O24   115.28  3.000
 GGP  C25   C23  C22   120.43  3.000
 GGP  O24   C23  C22   124.28  3.000
 GGP  H24   O24  C23   111.27  3.000
 GGP  C27   C25  O26   118.51  3.000
 GGP  C27   C25  C23   118.89  3.000
 GGP  O26   C25  C23   122.59  3.000
 GGP  H26   O26  C25   110.49  3.000
 GGP  C29   C27  O28   122.55  3.000
 GGP  C29   C27  C25   120.94  3.000
 GGP  O28   C27  C25   116.44  3.000
 GGP  H28   O28  C27   110.53  3.000
 GGP  H29   C29  C27   119.50  3.000
 GGP  H29   C29  C21   120.83  3.000
 GGP  C27   C29  C21   119.67  3.000
 GGP  H302  C30  H301  108.72  3.000
 GGP  H302  C30  O31   108.96  3.000
 GGP  H301  C30  O31   110.73  3.000
 GGP  H302  C30  C1    112.27  3.000
 GGP  H301  C30  C1    109.90  3.000
 GGP  O31   C30  C1    106.26  3.000
 GGP  C30   O31  C19   119.52  3.000
 GGP  C33   O32  C2    120.63  3.000
 GGP  C35   C33  O34   124.75  3.000
 GGP  C35   C33  O32   111.93  3.000
 GGP  O34   C33  O32   123.32  3.000
 GGP  C43   C35  C36   120.44  3.000
 GGP  C43   C35  C33   121.69  3.000
 GGP  C36   C35  C33   117.87  3.000
 GGP  H36   C36  C37   119.99  3.000
 GGP  H36   C36  C35   120.38  3.000
 GGP  C37   C36  C35   119.62  3.000
 GGP  C39   C37  O38   115.44  3.000
 GGP  C39   C37  C36   120.29  3.000
 GGP  O38   C37  C36   124.27  3.000
 GGP  H38   O38  C37   111.13  3.000
 GGP  C41   C39  O40   117.35  3.000
 GGP  C41   C39  C37   119.76  3.000
 GGP  O40   C39  C37   122.89  3.000
 GGP  H40   O40  C39   111.35  3.000
 GGP  C43   C41  O42   118.64  3.000
 GGP  C43   C41  C39   120.04  3.000
 GGP  O42   C41  C39   121.32  3.000
 GGP  H42   O42  C41   111.03  3.000
 GGP  H43   C43  C41   118.37  3.000
 GGP  H43   C43  C35   121.79  3.000
 GGP  C41   C43  C35   119.84  3.000
 GGP  C45   O44  C4    120.43  3.000
 GGP  C47   C45  O46   124.82  3.000
 GGP  C47   C45  O44   111.85  3.000
 GGP  O46   C45  O44   123.32  3.000
 GGP  C55   C47  C48   120.23  3.000
 GGP  C55   C47  C45   121.81  3.000
 GGP  C48   C47  C45   117.95  3.000
 GGP  H48   C48  C49   119.16  3.000
 GGP  H48   C48  C47   120.77  3.000
 GGP  C49   C48  C47   120.07  3.000
 GGP  C51   C49  O50   121.17  3.000
 GGP  C51   C49  C48   119.95  3.000
 GGP  O50   C49  C48   118.87  3.000
 GGP  H50   O50  C49   110.90  3.000
 GGP  C53   C51  O52   123.01  3.000
 GGP  C53   C51  C49   119.64  3.000
 GGP  O52   C51  C49   117.35  3.000
 GGP  H52   O52  C51   111.28  3.000
 GGP  C55   C53  O54   123.97  3.000
 GGP  C55   C53  C51   120.40  3.000
 GGP  O54   C53  C51   115.64  3.000
 GGP  H54   O54  C53   111.50  3.000
 GGP  H55   C55  C53   119.02  3.000
 GGP  H55   C55  C47   121.28  3.000
 GGP  C53   C55  C47   119.70  3.000
 GGP  C57   O56  C3    119.50  3.000
 GGP  C59   C57  O58   124.28  3.000
 GGP  C59   C57  O56   112.13  3.000
 GGP  O58   C57  O56   123.58  3.000
 GGP  C67   C59  C60   120.18  3.000
 GGP  C67   C59  C57   122.47  3.000
 GGP  C60   C59  C57   117.35  3.000
 GGP  H60   C60  C61   119.92  3.000
 GGP  H60   C60  C59   120.41  3.000
 GGP  C61   C60  C59   119.67  3.000
 GGP  C63   C61  O62   115.39  3.000
 GGP  C63   C61  C60   120.60  3.000
 GGP  O62   C61  C60   124.01  3.000
 GGP  H62   O62  C61   111.31  3.000
 GGP  C65   C63  O64   118.17  3.000
 GGP  C65   C63  C61   119.28  3.000
 GGP  O64   C63  C61   122.54  3.000
 GGP  H64   O64  C63   110.50  3.000
 GGP  C67   C65  O66   123.63  3.000
 GGP  C67   C65  C63   120.26  3.000
 GGP  O66   C65  C63   116.11  3.000
 GGP  H66   O66  C65   110.35  3.000
 GGP  H67   C67  C65   119.14  3.000
 GGP  H67   C67  C59   120.93  3.000
 GGP  C65   C67  C59   119.90  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
 GGP  CONST_01  C14   C12  C11  C10     0.00   0.0  0
 GGP  CONST_02  C14   C16  C18  C10     0.00   0.0  0
 GGP  CONST_03  C16   C18  C10  C11     0.00   0.0  0
 GGP  CONST_04  C16   C14  C12  C11     0.00   0.0  0
 GGP  CONST_05  C18   C10  C11  C12     0.00   0.0  0
 GGP  CONST_06  C18   C16  C14  C12     0.00   0.0  0
 GGP  CONST_07  C25   C23  C22  C21     0.00   0.0  0
 GGP  CONST_08  C25   C27  C29  C21     0.00   0.0  0
 GGP  CONST_09  C27   C29  C21  C22     0.00   0.0  0
 GGP  CONST_10  C27   C25  C23  C22     0.00   0.0  0
 GGP  CONST_11  C29   C21  C22  C23     0.00   0.0  0
 GGP  CONST_12  C29   C27  C25  C23     0.00   0.0  0
 GGP  CONST_13  C39   C37  C36  C35     0.00   0.0  0
 GGP  CONST_14  C39   C41  C43  C35     0.00   0.0  0
 GGP  CONST_15  C41   C43  C35  C36     0.00   0.0  0
 GGP  CONST_16  C41   C39  C37  C36     0.00   0.0  0
 GGP  CONST_17  C43   C35  C36  C37     0.00   0.0  0
 GGP  CONST_18  C43   C41  C39  C37     0.00   0.0  0
 GGP  CONST_19  C51   C49  C48  C47     0.00   0.0  0
 GGP  CONST_20  C51   C53  C55  C47     0.00   0.0  0
 GGP  CONST_21  C53   C55  C47  C48     0.00   0.0  0
 GGP  CONST_22  C53   C51  C49  C48     0.00   0.0  0
 GGP  CONST_23  C55   C47  C48  C49     0.00   0.0  0
 GGP  CONST_24  C55   C53  C51  C49     0.00   0.0  0
 GGP  CONST_25  C63   C61  C60  C59     0.00   0.0  0
 GGP  CONST_26  C63   C65  C67  C59     0.00   0.0  0
 GGP  CONST_27  C65   C67  C59  C60     0.00   0.0  0
 GGP  CONST_28  C65   C63  C61  C60     0.00   0.0  0
 GGP  CONST_29  C67   C59  C60  C61     0.00   0.0  0
 GGP  CONST_30  C67   C65  C63  C61     0.00   0.0  0
 GGP  CONST_31  C12   C11  C10  C8    180.00   0.0  0
 GGP  CONST_32  C16   C18  C10  C8    180.00   0.0  0
 GGP  CONST_33  O13   C12  C11  C10   180.00   0.0  0
 GGP  CONST_34  O17   C16  C18  C10   180.00   0.0  0
 GGP  CONST_35  O15   C14  C12  C11   180.00   0.0  0
 GGP  CONST_36  O17   C16  C14  C12   180.00   0.0  0
 GGP  CONST_37  C16   C14  C12  O13   180.00   0.0  0
 GGP  CONST_38  C18   C16  C14  O15   180.00   0.0  0
 GGP  CONST_39  C23   C22  C21  C19   180.00   0.0  0
 GGP  CONST_40  C27   C29  C21  C19   180.00   0.0  0
 GGP  CONST_41  O24   C23  C22  C21   180.00   0.0  0
 GGP  CONST_42  O28   C27  C29  C21   180.00   0.0  0
 GGP  CONST_43  O26   C25  C23  C22   180.00   0.0  0
 GGP  CONST_44  O28   C27  C25  C23   180.00   0.0  0
 GGP  CONST_45  C27   C25  C23  O24   180.00   0.0  0
 GGP  CONST_46  C29   C27  C25  O26   180.00   0.0  0
 GGP  CONST_47  C37   C36  C35  C33   180.00   0.0  0
 GGP  CONST_48  C41   C43  C35  C33   180.00   0.0  0
 GGP  CONST_49  O38   C37  C36  C35   180.00   0.0  0
 GGP  CONST_50  O42   C41  C43  C35   180.00   0.0  0
 GGP  CONST_51  O40   C39  C37  C36   180.00   0.0  0
 GGP  CONST_52  O42   C41  C39  C37   180.00   0.0  0
 GGP  CONST_53  C41   C39  C37  O38   180.00   0.0  0
 GGP  CONST_54  C43   C41  C39  O40   180.00   0.0  0
 GGP  CONST_55  C49   C48  C47  C45   180.00   0.0  0
 GGP  CONST_56  C53   C55  C47  C45   180.00   0.0  0
 GGP  CONST_57  O50   C49  C48  C47   180.00   0.0  0
 GGP  CONST_58  O54   C53  C55  C47   180.00   0.0  0
 GGP  CONST_59  O52   C51  C49  C48   180.00   0.0  0
 GGP  CONST_60  O54   C53  C51  C49   180.00   0.0  0
 GGP  CONST_61  C53   C51  C49  O50   180.00   0.0  0
 GGP  CONST_62  C55   C53  C51  O52   180.00   0.0  0
 GGP  CONST_63  C61   C60  C59  C57   180.00   0.0  0
 GGP  CONST_64  C65   C67  C59  C57   180.00   0.0  0
 GGP  CONST_65  O62   C61  C60  C59   180.00   0.0  0
 GGP  CONST_66  O66   C65  C67  C59   180.00   0.0  0
 GGP  CONST_67  O64   C63  C61  C60   180.00   0.0  0
 GGP  CONST_68  O66   C65  C63  C61   180.00   0.0  0
 GGP  CONST_69  C65   C63  C61  O62   180.00   0.0  0
 GGP  CONST_70  C67   C65  C63  O64   180.00   0.0  0
 GGP  CONST_71  H18   C18  C10  C11   180.00   0.0  0
 GGP  CONST_72  H11   C11  C12  C14   180.00   0.0  0
 GGP  CONST_73  H29   C29  C21  C22   180.00   0.0  0
 GGP  CONST_74  H22   C22  C23  C25   180.00   0.0  0
 GGP  CONST_75  H43   C43  C35  C36   180.00   0.0  0
 GGP  CONST_76  H36   C36  C37  C39   180.00   0.0  0
 GGP  CONST_77  H55   C55  C47  C48   180.00   0.0  0
 GGP  CONST_78  H48   C48  C49  C51   180.00   0.0  0
 GGP  CONST_79  H67   C67  C59  C60   180.00   0.0  0
 GGP  CONST_80  H60   C60  C61  C63   180.00   0.0  0
 GGP  Var_01    C35   C33  O32  C2   -177.11  30.0  3
 GGP  Var_02    C59   C57  O56  C3    162.98  30.0  3
 GGP  Var_03    C47   C45  O44  C4    177.55  30.0  3
 GGP  Var_04    C10   C8   O7   C5   -177.29  30.0  3
 GGP  Var_05    C11   C10  C8   O7    138.23  30.0  2
 GGP  Var_06    C22   C21  C19  O20    -1.58  30.0  2
 GGP  Var_07    C36   C35  C33  O32  -177.22  30.0  2
 GGP  Var_08    C48   C47  C45  O44   171.26  30.0  2
 GGP  Var_09    C60   C59  C57  O56  -166.72  30.0  2
 GGP  Var_10    H301  C30  O31  C19    -7.25  30.0  2

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
 GGP  chir_01  C1  C2   O6  C30  negativ
 GGP  chir_02  C2  O32  C3  C1   negativ
 GGP  chir_03  C3  O56  C2  C4   negativ
 GGP  chir_04  C4  O44  C3  C5   negativ
 GGP  chir_05  C5  O7   O6  C4   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
 GGP  plan-1   O56  0.020
 GGP  plan-1   C57  0.020
 GGP  plan-1   O58  0.020
 GGP  plan-1   C59  0.020
 GGP  plan-2   C8   0.020
 GGP  plan-2   C10  0.020
 GGP  plan-2   C11  0.020
 GGP  plan-2   C12  0.020
 GGP  plan-2   O13  0.020
 GGP  plan-2   C14  0.020
 GGP  plan-2   O15  0.020
 GGP  plan-2   C16  0.020
 GGP  plan-2   O17  0.020
 GGP  plan-2   C18  0.020
 GGP  plan-2   H11  0.020
 GGP  plan-2   H18  0.020
 GGP  plan-3   O7   0.020
 GGP  plan-3   C8   0.020
 GGP  plan-3   O9   0.020
 GGP  plan-3   C10  0.020
 GGP  plan-4   C19  0.020
 GGP  plan-4   C21  0.020
 GGP  plan-4   C22  0.020
 GGP  plan-4   C23  0.020
 GGP  plan-4   O24  0.020
 GGP  plan-4   C25  0.020
 GGP  plan-4   O26  0.020
 GGP  plan-4   C27  0.020
 GGP  plan-4   O28  0.020
 GGP  plan-4   C29  0.020
 GGP  plan-4   H22  0.020
 GGP  plan-4   H29  0.020
 GGP  plan-5   C33  0.020
 GGP  plan-5   C35  0.020
 GGP  plan-5   C36  0.020
 GGP  plan-5   C37  0.020
 GGP  plan-5   O38  0.020
 GGP  plan-5   C39  0.020
 GGP  plan-5   O40  0.020
 GGP  plan-5   C41  0.020
 GGP  plan-5   O42  0.020
 GGP  plan-5   C43  0.020
 GGP  plan-5   H36  0.020
 GGP  plan-5   H43  0.020
 GGP  plan-6   C45  0.020
 GGP  plan-6   C47  0.020
 GGP  plan-6   C48  0.020
 GGP  plan-6   C49  0.020
 GGP  plan-6   O50  0.020
 GGP  plan-6   C51  0.020
 GGP  plan-6   O52  0.020
 GGP  plan-6   C53  0.020
 GGP  plan-6   O54  0.020
 GGP  plan-6   C55  0.020
 GGP  plan-6   H48  0.020
 GGP  plan-6   H55  0.020
 GGP  plan-7   C57  0.020
 GGP  plan-7   C59  0.020
 GGP  plan-7   C60  0.020
 GGP  plan-7   C61  0.020
 GGP  plan-7   O62  0.020
 GGP  plan-7   C63  0.020
 GGP  plan-7   O64  0.020
 GGP  plan-7   C65  0.020
 GGP  plan-7   O66  0.020
 GGP  plan-7   C67  0.020
 GGP  plan-7   H60  0.020
 GGP  plan-7   H67  0.020
 GGP  plan-8   C19  0.020
 GGP  plan-8   O20  0.020
 GGP  plan-8   C21  0.020
 GGP  plan-8   O31  0.020
 GGP  plan-9   O32  0.020
 GGP  plan-9   C33  0.020
 GGP  plan-9   O34  0.020
 GGP  plan-9   C35  0.020
 GGP  plan-10  O44  0.020
 GGP  plan-10  C45  0.020
 GGP  plan-10  O46  0.020
 GGP  plan-10  C47  0.020

