# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 08:58:46 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cn(nn4)[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]3O)[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
 P8G  P8G  (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol  ligand  87  47  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P8G
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
 P8G  C25  C  CH3   0  -0.420  27.6101   -8.7249   1.0959
 P8G  C21  C  CH1   0   0.293  27.4844  -10.3257   2.8119
 P8G  C16  C  CR5   0   0.092  25.4260  -14.5151   4.4088
 P8G  C20  C  CH1   0  -0.016  27.2560   -9.8441   5.1021
 P8G  C15  C  CH1   0  -0.008  23.6834  -15.4659  -1.4052
 P8G  C17  C  CR15  0  -0.051  25.4321  -14.9419   3.1090
 P8G  C14  C  CH1   0   0.028  23.9409  -14.0212  -0.9667
 P8G  C19  C  CH2   0  -0.192  27.6954   -8.7862   6.1014
 P8G  C13  C  CH1   0  -0.028  24.5927  -14.0029   0.4137
 P8G  C9   C  CH1   0   0.000  22.3270   -7.6307   2.9151
 P8G  C11  C  CH1   0  -0.010  22.8581  -16.1794  -0.3284
 P8G  C8   C  CH1   0  -0.030  22.6058   -6.7604   1.6855
 P8G  C7   C  CH1   0   0.023  22.4340   -7.5547   0.3924
 P8G  C5   C  CH1   0  -0.026  23.1826   -8.8890   2.8389
 P8G  C6   C  CH1   0   0.206  23.3207   -8.7891   0.4995
 P8G  C4   C  CH2   0  -0.151  22.8926   -9.8687   3.9563
 P8G  C1   C  CR5   0   0.079  23.5373  -11.2776  -2.0057
 P8G  C3   C  CH2   0  -0.256  24.0764  -12.4544  -2.7483
 P8G  C2   C  CR15  0  -0.015  24.1826  -10.4684  -1.1111
 P8G  O16  O  O2    0  -0.491  28.1306   -9.9060   1.6707
 P8G  C22  C  CH1   0  -0.008  27.8634  -11.7857   3.0673
 P8G  O14  O  OH1   0  -0.667  27.3675  -12.6088   2.0327
 P8G  O13  O  O2    0  -0.498  27.8857   -9.5115   3.8801
 P8G  O12  O  OH1   0  -0.667  27.1673   -9.1288   7.3606
 P8G  C24  C  CH1   0   0.012  27.6229  -11.2719   5.5171
 P8G  O15  O  OH1   0  -0.669  28.9977  -11.4164   5.7729
 P8G  C23  C  CH1   0   0.002  27.2334  -12.2206   4.3831
 P8G  O11  O  O2    0  -0.488  27.5986  -13.5502   4.6630
 P8G  C18  C  CH2   0  -0.252  26.5979  -14.3108   5.3088
 P8G  N6   N  N     0  -0.304  24.1670  -14.1135   4.7044
 P8G  N5   N  N     0  -0.094  23.4180  -14.2629   3.6709
 P8G  N4   N  NR5   0  -0.307  24.1665  -14.7604   2.6953
 P8G  C12  C  CH1   0   0.222  23.6551  -14.7853   1.3488
 P8G  O9   O  OH1   0  -0.678  24.7381  -12.6963   0.8795
 P8G  O8   O  O2    0  -0.480  23.5000  -16.1047   0.9374
 P8G  C10  C  CH2   0  -0.166  22.6242  -17.6378  -0.6515
 P8G  O7   O  OH1   0  -0.663  21.6966  -18.1638   0.2661
 P8G  O6   O  O2    0  -0.488  24.7564  -13.3448  -1.8888
 P8G  N3   N  N     0  -0.292  22.2342  -10.9096  -2.0245
 P8G  N2   N  N     0  -0.108  22.0488   -9.9402  -1.2020
 P8G  N1   N  NR5   0  -0.306  23.2196   -9.6571  -0.6456
 P8G  O2   O  O2    0  -0.475  22.9767   -9.5612   1.6092
 P8G  O1   O  OH1   0  -0.663  23.8356  -10.9112   3.8909
 P8G  O4   O  OH1   0  -0.664  21.7205   -5.6658   1.6191
 P8G  O3   O  OH1   0  -0.665  22.8508   -6.8323  -0.7338
 P8G  H1   H  HCH3  0   0.240  28.1313   -8.5634   0.1542
 P8G  H2   H  HCH3  0   0.221  26.5392   -8.8214   0.8884
 P8G  H3   H  HCH3  0   0.221  27.7615   -7.8494   1.7318
 P8G  H4   H  HCH1  0   0.188  26.3849  -10.2604   2.6905
 P8G  H5   H  HCH1  0   0.227  26.1612   -9.7985   4.9900
 P8G  H6   H  HCH1  0   0.246  23.0807  -15.4441  -2.3234
 P8G  H7   H  HCR5  0   0.320  26.2178  -15.3206   2.4784
 P8G  H8   H  HCH1  0   0.242  22.9615  -13.5283  -0.8739
 P8G  H9   H  HCH2  0   0.203  28.7914   -8.7352   6.1161
 P8G  H10  H  HCH2  0   0.220  27.3336   -7.8085   5.7593
 P8G  H11  H  HCH1  0   0.245  25.5563  -14.5263   0.3571
 P8G  H12  H  HCH1  0   0.230  22.6405   -7.0709   3.8102
 P8G  H13  H  HCH1  0   0.231  21.8800  -15.6741  -0.2735
 P8G  H14  H  HCH1  0   0.231  23.6506   -6.4209   1.7400
 P8G  H15  H  HCH1  0   0.232  21.3875   -7.8743   0.3051
 P8G  H16  H  HCH1  0   0.239  24.2359   -8.5721   2.9167
 P8G  H17  H  HCH1  0   0.257  24.3703   -8.4662   0.5504
 P8G  H18  H  HCH2  0   0.206  22.9512   -9.3215   4.9059
 P8G  H19  H  HCH2  0   0.214  21.8692  -10.2472   3.8612
 P8G  H20  H  HCH2  0   0.233  23.2551  -12.9442  -3.2857
 P8G  H21  H  HCH2  0   0.253  24.8092  -12.1453  -3.4957
 P8G  H22  H  HCR5  0   0.313  25.2020  -10.4239  -0.7691
 P8G  H23  H  HCH1  0   0.242  28.9568  -11.8642   3.1280
 P8G  H24  H  HOH1  0   0.465  27.8930  -12.4511   1.2404
 P8G  H25  H  HOH1  0   0.460  27.4946   -8.4983   8.0080
 P8G  H26  H  HCH1  0   0.238  27.0241  -11.5372   6.3979
 P8G  H27  H  HOH1  0   0.456  29.1803  -11.0912   6.6593
 P8G  H28  H  HCH1  0   0.247  26.1449  -12.1332   4.2596
 P8G  H29  H  HCH2  0   0.235  26.2566  -13.8443   6.2406
 P8G  H30  H  HCH2  0   0.256  27.0662  -15.2598   5.5741
 P8G  H31  H  HCH1  0   0.254  22.6877  -14.2653   1.3955
 P8G  H32  H  HOH1  0   0.460  25.5777  -12.6192   1.3614
 P8G  H33  H  HCH2  0   0.206  22.2535  -17.6957  -1.6838
 P8G  H34  H  HCH2  0   0.206  23.5778  -18.1787  -0.6199
 P8G  H35  H  HOH1  0   0.455  21.6087  -19.1056   0.0943
 P8G  H37  H  HOH1  0   0.455  23.6086  -11.5801   4.5444
 P8G  H39  H  HOH1  0   0.462  22.0276   -4.9783   2.2194
 P8G  H40  H  HOH1  0   0.456  22.3180   -6.0322  -0.7905
 P8G  O10  O  OH1   0  -0.666  24.9232  -16.0945  -1.6222
 P8G  O5   O  OH1   0  -0.665  20.9737   -7.9980   2.9899
 P8G  H36  H  HOH1  0   0.459  24.8212  -16.7648  -2.3035
 P8G  H38  H  HOH1  0   0.449  20.4463   -7.1961   2.9004

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
 P8G  O3   C7   single    1.401  0.020  1.401
 P8G  C3   C1   single    1.492  0.020  1.492
 P8G  C3   O6   single    1.412  0.020  1.412
 P8G  C2   C1   aromatic  1.368  0.020  1.368
 P8G  C2   N1   aromatic  1.343  0.020  1.343
 P8G  C1   N3   aromatic  1.354  0.020  1.354
 P8G  C6   N1   single    1.440  0.020  1.440
 P8G  C6   C7   single    1.524  0.020  1.524
 P8G  C6   O2   single    1.395  0.020  1.395
 P8G  N1   N2   aromatic  1.327  0.020  1.327
 P8G  C8   C7   single    1.527  0.020  1.527
 P8G  C8   O4   single    1.409  0.020  1.409
 P8G  C8   C9   single    1.532  0.020  1.532
 P8G  O6   C14  single    1.405  0.020  1.405
 P8G  N3   N2   aromatic  1.285  0.020  1.285
 P8G  C5   O2   single    1.417  0.020  1.417
 P8G  C5   C9   single    1.524  0.020  1.524
 P8G  C5   C4   single    1.514  0.020  1.514
 P8G  C9   O5   single    1.404  0.020  1.404
 P8G  O1   C4   single    1.407  0.020  1.407
 P8G  C14  C15  single    1.532  0.020  1.532
 P8G  C14  C13  single    1.527  0.020  1.527
 P8G  O10  C15  single    1.407  0.020  1.407
 P8G  O9   C13  single    1.395  0.020  1.395
 P8G  C15  C11  single    1.533  0.020  1.533
 P8G  C13  C12  single    1.538  0.020  1.538
 P8G  C11  C10  single    1.512  0.020  1.512
 P8G  C11  O8   single    1.421  0.020  1.421
 P8G  C12  O8   single    1.391  0.020  1.391
 P8G  C12  N4   single    1.441  0.020  1.441
 P8G  C10  O7   single    1.407  0.020  1.407
 P8G  C17  N4   aromatic  1.344  0.020  1.344
 P8G  C17  C16  aromatic  1.368  0.020  1.368
 P8G  N4   N5   aromatic  1.326  0.020  1.326
 P8G  C16  C18  single    1.492  0.020  1.492
 P8G  C16  N6   aromatic  1.354  0.020  1.354
 P8G  C18  O11  single    1.413  0.020  1.413
 P8G  N5   N6   aromatic  1.285  0.020  1.285
 P8G  O11  C23  single    1.407  0.020  1.407
 P8G  O14  C22  single    1.412  0.020  1.412
 P8G  C23  C22  single    1.522  0.020  1.522
 P8G  C23  C24  single    1.529  0.020  1.529
 P8G  C22  C21  single    1.530  0.020  1.530
 P8G  O15  C24  single    1.406  0.020  1.406
 P8G  C24  C20  single    1.531  0.020  1.531
 P8G  C21  O16  single    1.377  0.020  1.377
 P8G  C21  O13  single    1.402  0.020  1.402
 P8G  C20  O13  single    1.414  0.020  1.414
 P8G  C20  C19  single    1.520  0.020  1.520
 P8G  O16  C25  single    1.413  0.020  1.413
 P8G  O12  C19  single    1.408  0.020  1.408
 P8G  C25  H1   single    0.970  0.020  1.090
 P8G  C25  H2   single    0.970  0.020  1.090
 P8G  C25  H3   single    0.970  0.020  1.090
 P8G  C21  H4   single    0.970  0.020  1.090
 P8G  C20  H5   single    0.970  0.020  1.090
 P8G  C15  H6   single    0.970  0.020  1.090
 P8G  C17  H7   single    0.930  0.020  1.080
 P8G  C14  H8   single    0.970  0.020  1.090
 P8G  C19  H9   single    0.970  0.020  1.090
 P8G  C19  H10  single    0.970  0.020  1.090
 P8G  C13  H11  single    0.970  0.020  1.090
 P8G  C9   H12  single    0.970  0.020  1.090
 P8G  C11  H13  single    0.970  0.020  1.090
 P8G  C8   H14  single    0.970  0.020  1.090
 P8G  C7   H15  single    0.970  0.020  1.090
 P8G  C5   H16  single    0.970  0.020  1.090
 P8G  C6   H17  single    0.970  0.020  1.090
 P8G  C4   H18  single    0.970  0.020  1.090
 P8G  C4   H19  single    0.970  0.020  1.090
 P8G  C3   H20  single    0.970  0.020  1.090
 P8G  C3   H21  single    0.970  0.020  1.090
 P8G  C2   H22  single    0.930  0.020  1.080
 P8G  C22  H23  single    0.970  0.020  1.090
 P8G  O14  H24  single    0.850  0.020  0.980
 P8G  O12  H25  single    0.850  0.020  0.980
 P8G  C24  H26  single    0.970  0.020  1.090
 P8G  O15  H27  single    0.850  0.020  0.980
 P8G  C23  H28  single    0.970  0.020  1.090
 P8G  C18  H29  single    0.970  0.020  1.090
 P8G  C18  H30  single    0.970  0.020  1.090
 P8G  C12  H31  single    0.970  0.020  1.090
 P8G  O9   H32  single    0.850  0.020  0.980
 P8G  C10  H33  single    0.970  0.020  1.090
 P8G  C10  H34  single    0.970  0.020  1.090
 P8G  O7   H35  single    0.850  0.020  0.980
 P8G  O10  H36  single    0.850  0.020  0.980
 P8G  O1   H37  single    0.850  0.020  0.980
 P8G  O5   H38  single    0.850  0.020  0.980
 P8G  O4   H39  single    0.850  0.020  0.980
 P8G  O3   H40  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
 P8G  H3   C25  H2   108.44  3.000
 P8G  H3   C25  H1   108.56  3.000
 P8G  H2   C25  H1   108.51  3.000
 P8G  H3   C25  O16  112.46  3.000
 P8G  H2   C25  O16  111.33  3.000
 P8G  H1   C25  O16  107.43  3.000
 P8G  H4   C21  O13  109.47  3.000
 P8G  H4   C21  C22  108.68  3.000
 P8G  O13  C21  C22  110.87  3.000
 P8G  H4   C21  O16  110.91  3.000
 P8G  O13  C21  O16  108.67  3.000
 P8G  C22  C21  O16  108.24  3.000
 P8G  N6   C16  C18  123.92  3.000
 P8G  N6   C16  C17  107.70  3.000
 P8G  C18  C16  C17  127.77  3.000
 P8G  H5   C20  C24  107.71  3.000
 P8G  H5   C20  O13  110.17  3.000
 P8G  C24  C20  O13  110.29  3.000
 P8G  H5   C20  C19  108.99  3.000
 P8G  O13  C20  C19  106.00  3.000
 P8G  C24  C20  C19  113.67  3.000
 P8G  H6   C15  O10  111.31  3.000
 P8G  H6   C15  C11  107.52  3.000
 P8G  O10  C15  C11  112.01  3.000
 P8G  H6   C15  C14  108.23  3.000
 P8G  C11  C15  C14  109.17  3.000
 P8G  O10  C15  C14  108.51  3.000
 P8G  H7   C17  N4   123.69  3.000
 P8G  H7   C17  C16  132.04  3.000
 P8G  N4   C17  C16  104.25  3.000
 P8G  H8   C14  O6   110.88  3.000
 P8G  H8   C14  C13  107.36  3.000
 P8G  O6   C14  C13  109.88  3.000
 P8G  H8   C14  C15  107.28  3.000
 P8G  C13  C14  C15  110.00  3.000
 P8G  O6   C14  C15  111.34  3.000
 P8G  H10  C19  H9   106.98  3.000
 P8G  H10  C19  O12  111.84  3.000
 P8G  H9   C19  O12  111.96  3.000
 P8G  H10  C19  C20  108.66  3.000
 P8G  H9   C19  C20  109.26  3.000
 P8G  O12  C19  C20  108.07  3.000
 P8G  H11  C13  O9   111.85  3.000
 P8G  H11  C13  C12  108.90  3.000
 P8G  O9   C13  C12  109.70  3.000
 P8G  H11  C13  C14  108.81  3.000
 P8G  C12  C13  C14  106.46  3.000
 P8G  O9   C13  C14  110.96  3.000
 P8G  H12  C9   O5   111.35  3.000
 P8G  H12  C9   C5   107.50  3.000
 P8G  O5   C9   C5   109.14  3.000
 P8G  H12  C9   C8   108.16  3.000
 P8G  O5   C9   C8   111.51  3.000
 P8G  C5   C9   C8   109.08  3.000
 P8G  H13  C11  C10  108.39  3.000
 P8G  H13  C11  O8   109.41  3.000
 P8G  C10  C11  O8   108.11  3.000
 P8G  H13  C11  C15  107.42  3.000
 P8G  O8   C11  C15  110.98  3.000
 P8G  C10  C11  C15  112.47  3.000
 P8G  H14  C8   O4   111.06  3.000
 P8G  H14  C8   C7   108.02  3.000
 P8G  O4   C8   C7   107.06  3.000
 P8G  H14  C8   C9   107.96  3.000
 P8G  O4   C8   C9   111.39  3.000
 P8G  C7   C8   C9   111.32  3.000
 P8G  H15  C7   O3   111.69  3.000
 P8G  H15  C7   C6   108.94  3.000
 P8G  O3   C7   C6   107.52  3.000
 P8G  H15  C7   C8   109.02  3.000
 P8G  C6   C7   C8   107.25  3.000
 P8G  O3   C7   C8   112.26  3.000
 P8G  H16  C5   O2   109.66  3.000
 P8G  H16  C5   C4   108.47  3.000
 P8G  O2   C5   C4   107.80  3.000
 P8G  H16  C5   C9   107.19  3.000
 P8G  C4   C5   C9   112.95  3.000
 P8G  O2   C5   C9   110.72  3.000
 P8G  H17  C6   O2   111.17  3.000
 P8G  H17  C6   N1   106.31  3.000
 P8G  O2   C6   N1   106.35  3.000
 P8G  H17  C6   C7   108.72  3.000
 P8G  O2   C6   C7   111.15  3.000
 P8G  N1   C6   C7   113.05  3.000
 P8G  H19  C4   H18  107.29  3.000
 P8G  H19  C4   O1   111.48  3.000
 P8G  H18  C4   O1   111.95  3.000
 P8G  H19  C4   C5   109.79  3.000
 P8G  H18  C4   C5   107.80  3.000
 P8G  O1   C4   C5   108.46  3.000
 P8G  N3   C1   C2   107.59  3.000
 P8G  N3   C1   C3   123.71  3.000
 P8G  C2   C1   C3   128.42  3.000
 P8G  H21  C3   H20  107.08  3.000
 P8G  H21  C3   O6   105.79  3.000
 P8G  H20  C3   O6   112.16  3.000
 P8G  H21  C3   C1   111.10  3.000
 P8G  H20  C3   C1   108.98  3.000
 P8G  O6   C3   C1   111.61  3.000
 P8G  H22  C2   N1   122.98  3.000
 P8G  H22  C2   C1   132.78  3.000
 P8G  N1   C2   C1   104.23  3.000
 P8G  C21  O16  C25  114.78  3.000
 P8G  H23  C22  C23  110.12  3.000
 P8G  H23  C22  O14  110.40  3.000
 P8G  C23  C22  O14  108.75  3.000
 P8G  H23  C22  C21  108.91  3.000
 P8G  C23  C22  C21  108.32  3.000
 P8G  O14  C22  C21  110.31  3.000
 P8G  H24  O14  C22  108.38  3.000
 P8G  C20  O13  C21  113.23  3.000
 P8G  H25  O12  C19  108.37  3.000
 P8G  H26  C24  C23  107.83  3.000
 P8G  H26  C24  O15  111.26  3.000
 P8G  C23  C24  O15  108.68  3.000
 P8G  H26  C24  C20  108.19  3.000
 P8G  O15  C24  C20  112.30  3.000
 P8G  C23  C24  C20  108.45  3.000
 P8G  H27  O15  C24  108.58  3.000
 P8G  H28  C23  O11  110.77  3.000
 P8G  H28  C23  C24  106.64  3.000
 P8G  O11  C23  C24  111.88  3.000
 P8G  H28  C23  C22  106.86  3.000
 P8G  C24  C23  C22  111.00  3.000
 P8G  O11  C23  C22  109.54  3.000
 P8G  C18  O11  C23  114.57  3.000
 P8G  H30  C18  H29  107.28  3.000
 P8G  H30  C18  O11  105.99  3.000
 P8G  H29  C18  O11  112.32  3.000
 P8G  H30  C18  C16  111.39  3.000
 P8G  H29  C18  C16  109.05  3.000
 P8G  O11  C18  C16  110.75  3.000
 P8G  N5   N6   C16  109.38  3.000
 P8G  N4   N5   N6   107.83  3.000
 P8G  C12  N4   N5   119.58  3.000
 P8G  N5   N4   C17  110.83  3.000
 P8G  C12  N4   C17  128.30  3.000
 P8G  H31  C12  O8   111.30  3.000
 P8G  H31  C12  N4   105.34  3.000
 P8G  O8   C12  N4   109.42  3.000
 P8G  H31  C12  C13  108.77  3.000
 P8G  N4   C12  C13  110.07  3.000
 P8G  O8   C12  C13  111.76  3.000
 P8G  H32  O9   C13  109.29  3.000
 P8G  C12  O8   C11  111.32  3.000
 P8G  H34  C10  H33  107.13  3.000
 P8G  H34  C10  O7   111.72  3.000
 P8G  H33  C10  O7   111.76  3.000
 P8G  H34  C10  C11  109.58  3.000
 P8G  H33  C10  C11  107.69  3.000
 P8G  O7   C10  C11  108.86  3.000
 P8G  H35  O7   C10  108.06  3.000
 P8G  C3   O6   C14  115.07  3.000
 P8G  N2   N3   C1   109.58  3.000
 P8G  N1   N2   N3   107.58  3.000
 P8G  N2   N1   C2   111.02  3.000
 P8G  N2   N1   C6   121.59  3.000
 P8G  C2   N1   C6   126.12  3.000
 P8G  C6   O2   C5   113.08  3.000
 P8G  H37  O1   C4   108.98  3.000
 P8G  H39  O4   C8   108.95  3.000
 P8G  H40  O3   C7   108.13  3.000
 P8G  H36  O10  C15  109.12  3.000
 P8G  H38  O5   C9   107.74  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
 P8G  CONST_01  N5   N4   C17  C16     0.00   0.0  0
 P8G  CONST_02  N4   N5   N6   C16     0.00   0.0  0
 P8G  CONST_03  N6   N5   N4   C17     0.00   0.0  0
 P8G  CONST_04  N5   N6   C16  C17     0.00   0.0  0
 P8G  CONST_05  N2   N1   C2   C1      0.00   0.0  0
 P8G  CONST_06  N1   N2   N3   C1      0.00   0.0  0
 P8G  CONST_07  N2   N3   C1   C2      0.00   0.0  0
 P8G  CONST_08  N3   N2   N1   C2      0.00   0.0  0
 P8G  CONST_09  N4   C17  C16  N6      0.00   0.0  0
 P8G  CONST_10  N1   C2   C1   N3      0.00   0.0  0
 P8G  CONST_11  C12  N4   C17  C16   180.00   0.0  0
 P8G  CONST_12  C1   C2   N1   C6    180.00   0.0  0
 P8G  CONST_13  N3   N2   N1   C6    180.00   0.0  0
 P8G  CONST_14  C12  N4   N5   N6    180.00   0.0  0
 P8G  CONST_15  N1   C2   C1   C3    180.00   0.0  0
 P8G  CONST_16  N2   N3   C1   C3    180.00   0.0  0
 P8G  CONST_17  N4   C17  C16  C18   180.00   0.0  0
 P8G  CONST_18  N5   N6   C16  C18   180.00   0.0  0
 P8G  CONST_19  H22  C2   N1   C6      0.00   0.0  0
 P8G  CONST_20  H7   C17  C16  N6    180.00   0.0  0
 P8G  Var_01    O11  C18  C16  C17    48.85  30.0  2
 P8G  Var_02    C1   C3   O6   C14    68.20  30.0  1
 P8G  Var_03    O6   C3   C1   C2     48.66  30.0  1
 P8G  Var_04    H1   C25  O16  C21  -174.01  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
 P8G  chir_01  C21  C22  O16  O13  positiv
 P8G  chir_02  C20  O13  C19  C24  positiv
 P8G  chir_03  C15  C14  O10  C11  negativ
 P8G  chir_04  C14  O6   C13  C15  positiv
 P8G  chir_05  C13  O9   C14  C12  positiv
 P8G  chir_06  C9   C8   C5   O5   positiv
 P8G  chir_07  C11  C15  C10  O8   negativ
 P8G  chir_08  C8   O4   C9   C7   negativ
 P8G  chir_09  C7   O3   C8   C6   positiv
 P8G  chir_10  C5   O2   C9   C4   negativ
 P8G  chir_11  C6   O2   N1   C7   negativ
 P8G  chir_12  C22  O14  C23  C21  positiv
 P8G  chir_13  C24  O15  C20  C23  negativ
 P8G  chir_14  C23  O11  C22  C24  positiv
 P8G  chir_15  C12  O8   N4   C13  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
 P8G  plan-1  C16  0.020
 P8G  plan-1  C17  0.020
 P8G  plan-1  C18  0.020
 P8G  plan-1  N6   0.020
 P8G  plan-1  N5   0.020
 P8G  plan-1  N4   0.020
 P8G  plan-1  C12  0.020
 P8G  plan-1  H7   0.020
 P8G  plan-2  C6   0.020
 P8G  plan-2  C1   0.020
 P8G  plan-2  C3   0.020
 P8G  plan-2  C2   0.020
 P8G  plan-2  N3   0.020
 P8G  plan-2  N2   0.020
 P8G  plan-2  N1   0.020
 P8G  plan-2  H22  0.020

