# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 17:39:15 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccccn5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 9P8  9P8  (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol  ligand  87  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9P8
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
 9P8  C4   C  CH1   0   0.036  -7.0951  -3.0781   0.8391
 9P8  C5   C  CH1   0  -0.017  -5.7769  -3.0659   0.0624
 9P8  C6   C  CH2   0  -0.154  -5.7521  -4.1074  -1.0348
 9P8  N1   N  N     0  -0.427   9.5478  -3.7899   0.2205
 9P8  C3   C  CH1   0  -0.011  -7.0981  -1.9454   1.8608
 9P8  CBQ  C  CR16  0  -0.341   8.0977  -2.3189  -0.9714
 9P8  CBS  C  CR16  0  -0.147   8.8373  -2.5125  -2.1293
 9P8  CBV  C  CR16  0  -0.328   9.9368  -3.3547  -2.0958
 9P8  CBT  C  CR16  0  -0.077  10.2472  -3.9691  -0.8913
 9P8  CBP  C  CR6   0   0.176   8.4923  -2.9806   0.1851
 9P8  CBN  C  CH2   0  -0.150   7.7653  -2.8447   1.4942
 9P8  OBO  O  O2    0  -0.490   6.7028  -1.9429   1.3685
 9P8  CBI  C  CR5   0   0.099   4.8767  -0.8095   2.2739
 9P8  CBH  C  CR15  0  -0.071   4.5278  -0.2151   1.0928
 9P8  NBL  N  N     0  -0.306   4.0146  -0.3861   3.2248
 9P8  NBK  N  N     0  -0.101   3.1675   0.4262   2.6994
 9P8  NBJ  N  NR5   0  -0.317   3.4587   0.5391   1.4150
 9P8  CAM  C  CH1   0   0.231   2.7166   1.4219   0.5527
 9P8  CAL  C  CH1   0  -0.011   1.2102   1.3310   0.8071
 9P8  OBB  O  OH1   0  -0.655   0.7462   0.0335   0.5618
 9P8  OBE  O  O2    0  -0.480   3.1776   2.7184   0.7740
 9P8  CAN  C  CH1   0  -0.026   2.6276   3.6475  -0.1444
 9P8  CAR  C  CH2   0  -0.162   3.2730   4.9884   0.1241
 9P8  OAU  O  OH1   0  -0.668   4.6515   4.8908  -0.1335
 9P8  CAO  C  CH1   0   0.017   1.0986   3.7047   0.0079
 9P8  OBA  O  OH1   0  -0.656   0.5257   4.5234  -0.9768
 9P8  CAK  C  CH1   0   0.002   0.5152   2.3031  -0.1426
 9P8  OBG  O  O2    0  -0.514  -0.8642   2.3496   0.1520
 9P8  CAH  C  CH1   0   0.286  -1.7026   1.6346  -0.6832
 9P8  CAG  C  CH1   0  -0.002  -2.9814   1.3168   0.0907
 9P8  OAZ  O  OH1   0  -0.659  -2.7192   0.5040   1.2032
 9P8  OBD  O  O2    0  -0.482  -2.0032   2.4283  -1.7962
 9P8  CAI  C  CH1   0  -0.023  -2.7909   1.7396  -2.7436
 9P8  CAQ  C  CH2   0  -0.158  -2.9565   2.6350  -3.9524
 9P8  OAT  O  OH1   0  -0.666  -1.6989   2.8499  -4.5432
 9P8  CAJ  C  CH1   0   0.014  -4.1483   1.3653  -2.1267
 9P8  OAY  O  OH1   0  -0.661  -4.9046   0.5689  -3.0029
 9P8  CAF  C  CH1   0   0.003  -3.9403   0.5780  -0.8361
 9P8  O1   O  O2    0  -0.517  -5.2109   0.4157  -0.2349
 9P8  C1   C  CH1   0   0.292  -5.4584  -0.7745   0.4215
 9P8  O5   O  O2    0  -0.489  -5.6031  -1.7966  -0.5300
 9P8  O6   O  OH1   0  -0.668  -4.4846  -4.0931  -1.6466
 9P8  O4   O  OH1   0  -0.672  -7.2287  -4.3288   1.4666
 9P8  O3   O  OH1   0  -0.673  -8.3681  -1.9324   2.4679
 9P8  C2   C  CH1   0  -0.026  -6.7623  -0.6158   1.1986
 9P8  O2   O  OH1   0  -0.669  -6.6593   0.3525   2.2115
 9P8  H1   H  HCH1  0   0.211  -7.9149  -2.9049   0.1233
 9P8  H2   H  HCH1  0   0.219  -4.9544  -3.2710   0.7683
 9P8  H3   H  HCH2  0   0.213  -5.9743  -5.0823  -0.5896
 9P8  H4   H  HCH2  0   0.194  -6.5559  -3.8895  -1.7524
 9P8  H5   H  HCH1  0   0.214  -6.3124  -2.1630   2.6021
 9P8  H7   H  HCR6  0   0.273   8.5560  -2.0085  -3.0449
 9P8  H8   H  HCR6  0   0.269  10.5414  -3.5327  -2.9743
 9P8  H9   H  HCR6  0   0.263  11.1008  -4.6343  -0.8220
 9P8  H10  H  HCH2  0   0.233   7.4090  -3.8368   1.8063
 9P8  H11  H  HCH2  0   0.233   8.4786  -2.5144   2.2624
 9P8  H12  H  HCH2  0   0.234   5.5712  -2.7186   2.9194
 9P8  H13  H  HCH2  0   0.234   6.6206  -1.3728   3.3589
 9P8  H14  H  HCR5  0   0.314   4.9282  -0.2643   0.0953
 9P8  H15  H  HCH1  0   0.255   2.9301   1.0940  -0.4740
 9P8  H16  H  HCH1  0   0.252   1.0088   1.6509   1.8368
 9P8  H17  H  HOH1  0   0.461   0.7341  -0.4593   1.3871
 9P8  H18  H  HCH1  0   0.234   2.8598   3.3331  -1.1745
 9P8  H19  H  HCH2  0   0.207   2.7949   5.7346  -0.5206
 9P8  H20  H  HCH2  0   0.205   3.0690   5.2821   1.1633
 9P8  H21  H  HOH1  0   0.459   5.0480   5.7466   0.0524
 9P8  H22  H  HCH1  0   0.232   0.8659   4.0690   1.0192
 9P8  H23  H  HOH1  0   0.460   0.4727   5.4232  -0.6435
 9P8  H24  H  HCH1  0   0.247   0.6771   1.9701  -1.1782
 9P8  H25  H  HCH1  0   0.198  -1.2301   0.6943  -1.0129
 9P8  H26  H  HCH1  0   0.217  -3.4443   2.2711   0.3874
 9P8  H27  H  HOH1  0   0.452  -2.1213   0.9786   1.7900
 9P8  H28  H  HCH1  0   0.221  -2.2843   0.8099  -3.0535
 9P8  H29  H  HCH2  0   0.202  -3.6467   2.1477  -4.6505
 9P8  H30  H  HCH2  0   0.198  -3.4281   3.5759  -3.6357
 9P8  H31  H  HOH1  0   0.456  -1.8310   3.3775  -5.3357
 9P8  H32  H  HCH1  0   0.225  -4.6779   2.2961  -1.8745
 9P8  H33  H  HOH1  0   0.459  -5.4480   1.1390  -3.5530
 9P8  H34  H  HCH1  0   0.240  -3.5052  -0.3981  -1.0928
 9P8  H35  H  HCH1  0   0.195  -4.6430  -1.0299   1.1174
 9P8  H36  H  HOH1  0   0.456  -4.4378  -4.8425  -2.2465
 9P8  H37  H  HOH1  0   0.454  -8.0545  -4.3294   1.9622
 9P8  H38  H  HOH1  0   0.457  -8.3341  -1.3678   3.2464
 9P8  H39  H  HCH1  0   0.216  -7.5571  -0.3652   0.4790
 9P8  H40  H  HOH1  0   0.454  -6.5596   1.2159   1.7984
 9P8  CBM  C  CH2   0  -0.164   5.9816  -1.7661   2.5563
 9P8  H6   H  HCR6  0   0.270   7.2371  -1.6662  -0.9746

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
 9P8  OAU  CAR  single    1.406  0.020  1.406
 9P8  CAR  CAN  single    1.512  0.020  1.512
 9P8  OBA  CAO  single    1.403  0.020  1.403
 9P8  CAN  CAO  single    1.538  0.020  1.538
 9P8  CAN  OBE  single    1.418  0.020  1.418
 9P8  CAO  CAK  single    1.526  0.020  1.526
 9P8  OAT  CAQ  single    1.406  0.020  1.406
 9P8  OBE  CAM  single    1.394  0.020  1.394
 9P8  CAK  OBG  single    1.411  0.020  1.411
 9P8  CAK  CAL  single    1.526  0.020  1.526
 9P8  OBD  CAI  single    1.411  0.020  1.411
 9P8  OBD  CAH  single    1.400  0.020  1.400
 9P8  CAQ  CAI  single    1.513  0.020  1.513
 9P8  OBG  CAH  single    1.383  0.020  1.383
 9P8  CAM  CAL  single    1.530  0.020  1.530
 9P8  CAM  NBJ  single    1.440  0.020  1.440
 9P8  CAL  OBB  single    1.400  0.020  1.400
 9P8  NBJ  NBK  aromatic  1.322  0.020  1.322
 9P8  NBJ  CBH  aromatic  1.347  0.020  1.347
 9P8  CAI  CAJ  single    1.537  0.020  1.537
 9P8  CAH  CAG  single    1.528  0.020  1.528
 9P8  NBK  NBL  aromatic  1.286  0.020  1.286
 9P8  CAJ  OAY  single    1.405  0.020  1.405
 9P8  CAJ  CAF  single    1.526  0.020  1.526
 9P8  CBH  CBI  aromatic  1.367  0.020  1.367
 9P8  CAG  CAF  single    1.524  0.020  1.524
 9P8  CAG  OAZ  single    1.403  0.020  1.403
 9P8  NBL  CBI  aromatic  1.352  0.020  1.352
 9P8  CBI  CBM  single    1.488  0.020  1.488
 9P8  CAF  O1   single    1.415  0.020  1.415
 9P8  O1   C1   single    1.382  0.020  1.382
 9P8  CBM  OBO  single    1.401  0.020  1.401
 9P8  O2   C2   single    1.405  0.020  1.405
 9P8  C2   C1   single    1.526  0.020  1.526
 9P8  C2   C3   single    1.523  0.020  1.523
 9P8  C1   O5   single    1.404  0.020  1.404
 9P8  OBO  CBN  single    1.399  0.020  1.399
 9P8  CBN  CBP  single    1.504  0.020  1.504
 9P8  O5   C5   single    1.411  0.020  1.411
 9P8  O3   C3   single    1.408  0.020  1.408
 9P8  C3   C4   single    1.525  0.020  1.525
 9P8  CBP  CBQ  aromatic  1.390  0.020  1.390
 9P8  CBP  N1   aromatic  1.331  0.020  1.331
 9P8  C5   C4   single    1.530  0.020  1.530
 9P8  C5   C6   single    1.513  0.020  1.513
 9P8  C4   O4   single    1.406  0.020  1.406
 9P8  CBQ  CBS  aromatic  1.388  0.020  1.388
 9P8  N1   CBT  aromatic  1.326  0.020  1.326
 9P8  O6   C6   single    1.408  0.020  1.408
 9P8  CBS  CBV  aromatic  1.385  0.020  1.385
 9P8  CBT  CBV  aromatic  1.387  0.020  1.387
 9P8  C4   H1   single    0.970  0.020  1.090
 9P8  C5   H2   single    0.970  0.020  1.090
 9P8  C6   H3   single    0.970  0.020  1.090
 9P8  C6   H4   single    0.970  0.020  1.090
 9P8  C3   H5   single    0.970  0.020  1.090
 9P8  CBQ  H6   single    0.930  0.020  1.080
 9P8  CBS  H7   single    0.930  0.020  1.080
 9P8  CBV  H8   single    0.930  0.020  1.080
 9P8  CBT  H9   single    0.930  0.020  1.080
 9P8  CBN  H10  single    0.970  0.020  1.090
 9P8  CBN  H11  single    0.970  0.020  1.090
 9P8  CBM  H12  single    0.970  0.020  1.090
 9P8  CBM  H13  single    0.970  0.020  1.090
 9P8  CBH  H14  single    0.930  0.020  1.080
 9P8  CAM  H15  single    0.970  0.020  1.090
 9P8  CAL  H16  single    0.970  0.020  1.090
 9P8  OBB  H17  single    0.850  0.020  0.980
 9P8  CAN  H18  single    0.970  0.020  1.090
 9P8  CAR  H19  single    0.970  0.020  1.090
 9P8  CAR  H20  single    0.970  0.020  1.090
 9P8  OAU  H21  single    0.850  0.020  0.980
 9P8  CAO  H22  single    0.970  0.020  1.090
 9P8  OBA  H23  single    0.850  0.020  0.980
 9P8  CAK  H24  single    0.970  0.020  1.090
 9P8  CAH  H25  single    0.970  0.020  1.090
 9P8  CAG  H26  single    0.970  0.020  1.090
 9P8  OAZ  H27  single    0.850  0.020  0.980
 9P8  CAI  H28  single    0.970  0.020  1.090
 9P8  CAQ  H29  single    0.970  0.020  1.090
 9P8  CAQ  H30  single    0.970  0.020  1.090
 9P8  OAT  H31  single    0.850  0.020  0.980
 9P8  CAJ  H32  single    0.970  0.020  1.090
 9P8  OAY  H33  single    0.850  0.020  0.980
 9P8  CAF  H34  single    0.970  0.020  1.090
 9P8  C1   H35  single    0.970  0.020  1.090
 9P8  O6   H36  single    0.850  0.020  0.980
 9P8  O4   H37  single    0.850  0.020  0.980
 9P8  O3   H38  single    0.850  0.020  0.980
 9P8  C2   H39  single    0.970  0.020  1.090
 9P8  O2   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
 9P8  H1   C4   O4   111.05  3.000
 9P8  H1   C4   C3   108.47  3.000
 9P8  O4   C4   C3   111.19  3.000
 9P8  H1   C4   C5   108.06  3.000
 9P8  O4   C4   C5   108.40  3.000
 9P8  C3   C4   C5   109.62  3.000
 9P8  H2   C5   O5   110.12  3.000
 9P8  H2   C5   C6   108.89  3.000
 9P8  O5   C5   C6   108.22  3.000
 9P8  H2   C5   C4   108.43  3.000
 9P8  C6   C5   C4   112.13  3.000
 9P8  O5   C5   C4   109.05  3.000
 9P8  H4   C6   H3   107.07  3.000
 9P8  H4   C6   O6   111.88  3.000
 9P8  H3   C6   O6   111.63  3.000
 9P8  H4   C6   C5   108.96  3.000
 9P8  H3   C6   C5   108.35  3.000
 9P8  O6   C6   C5   108.84  3.000
 9P8  CBP  N1   CBT  118.59  3.000
 9P8  H5   C3   C2   107.92  3.000
 9P8  H5   C3   O3   110.79  3.000
 9P8  C2   C3   O3   112.24  3.000
 9P8  H5   C3   C4   107.61  3.000
 9P8  O3   C3   C4   107.30  3.000
 9P8  C2   C3   C4   110.90  3.000
 9P8  H6   CBQ  CBP  121.10  3.000
 9P8  H6   CBQ  CBS  120.43  3.000
 9P8  CBP  CBQ  CBS  118.47  3.000
 9P8  H7   CBS  CBV  120.65  3.000
 9P8  H7   CBS  CBQ  120.16  3.000
 9P8  CBV  CBS  CBQ  119.19  3.000
 9P8  H8   CBV  CBT  120.49  3.000
 9P8  H8   CBV  CBS  121.62  3.000
 9P8  CBT  CBV  CBS  117.89  3.000
 9P8  H9   CBT  CBV  120.21  3.000
 9P8  H9   CBT  N1   116.40  3.000
 9P8  CBV  CBT  N1   123.39  3.000
 9P8  CBN  CBP  CBQ  122.98  3.000
 9P8  CBQ  CBP  N1   122.48  3.000
 9P8  CBN  CBP  N1   114.54  3.000
 9P8  H11  CBN  H10  106.45  3.000
 9P8  H11  CBN  OBO  111.22  3.000
 9P8  H10  CBN  OBO  111.16  3.000
 9P8  H11  CBN  CBP  108.78  3.000
 9P8  H10  CBN  CBP  108.80  3.000
 9P8  OBO  CBN  CBP  110.31  3.000
 9P8  CBM  OBO  CBN  113.33  3.000
 9P8  NBL  CBI  CBH  107.98  3.000
 9P8  NBL  CBI  CBM  122.77  3.000
 9P8  CBH  CBI  CBM  129.24  3.000
 9P8  H14  CBH  NBJ  122.85  3.000
 9P8  H14  CBH  CBI  133.31  3.000
 9P8  NBJ  CBH  CBI  103.84  3.000
 9P8  NBK  NBL  CBI  109.31  3.000
 9P8  NBJ  NBK  NBL  107.81  3.000
 9P8  CAM  NBJ  NBK  121.38  3.000
 9P8  NBK  NBJ  CBH  111.06  3.000
 9P8  CAM  NBJ  CBH  127.51  3.000
 9P8  H15  CAM  OBE  111.21  3.000
 9P8  H15  CAM  CAL  109.20  3.000
 9P8  OBE  CAM  CAL  110.76  3.000
 9P8  H15  CAM  NBJ  106.05  3.000
 9P8  CAL  CAM  NBJ  111.80  3.000
 9P8  OBE  CAM  NBJ  107.74  3.000
 9P8  H16  CAL  CAK  108.35  3.000
 9P8  H16  CAL  OBB  111.96  3.000
 9P8  CAK  CAL  OBB  109.29  3.000
 9P8  H16  CAL  CAM  108.63  3.000
 9P8  OBB  CAL  CAM  110.62  3.000
 9P8  CAK  CAL  CAM  107.87  3.000
 9P8  H17  OBB  CAL  109.20  3.000
 9P8  CAN  OBE  CAM  112.24  3.000
 9P8  H18  CAN  CAO  108.23  3.000
 9P8  H18  CAN  CAR  109.21  3.000
 9P8  CAO  CAN  CAR  111.96  3.000
 9P8  H18  CAN  OBE  109.69  3.000
 9P8  CAO  CAN  OBE  110.24  3.000
 9P8  CAR  CAN  OBE  107.49  3.000
 9P8  H20  CAR  H19  107.06  3.000
 9P8  H20  CAR  OAU  111.95  3.000
 9P8  H19  CAR  OAU  111.55  3.000
 9P8  H20  CAR  CAN  109.00  3.000
 9P8  H19  CAR  CAN  108.25  3.000
 9P8  OAU  CAR  CAN  108.93  3.000
 9P8  H21  OAU  CAR  107.89  3.000
 9P8  H22  CAO  CAK  108.31  3.000
 9P8  H22  CAO  OBA  111.45  3.000
 9P8  CAK  CAO  OBA  108.10  3.000
 9P8  H22  CAO  CAN  108.29  3.000
 9P8  CAK  CAO  CAN  109.66  3.000
 9P8  OBA  CAO  CAN  110.99  3.000
 9P8  H23  OBA  CAO  109.00  3.000
 9P8  H24  CAK  OBG  110.51  3.000
 9P8  H24  CAK  CAO  108.35  3.000
 9P8  OBG  CAK  CAO  108.84  3.000
 9P8  H24  CAK  CAL  109.03  3.000
 9P8  OBG  CAK  CAL  109.64  3.000
 9P8  CAO  CAK  CAL  110.46  3.000
 9P8  CAH  OBG  CAK  116.72  3.000
 9P8  H25  CAH  OBD  109.74  3.000
 9P8  H25  CAH  CAG  109.42  3.000
 9P8  OBD  CAH  CAG  109.93  3.000
 9P8  H25  CAH  OBG  111.21  3.000
 9P8  CAG  CAH  OBG  108.01  3.000
 9P8  OBD  CAH  OBG  108.50  3.000
 9P8  H26  CAG  CAF  108.62  3.000
 9P8  H26  CAG  OAZ  111.53  3.000
 9P8  CAF  CAG  OAZ  108.60  3.000
 9P8  H26  CAG  CAH  107.93  3.000
 9P8  OAZ  CAG  CAH  111.46  3.000
 9P8  CAF  CAG  CAH  108.62  3.000
 9P8  H27  OAZ  CAG  108.29  3.000
 9P8  CAI  OBD  CAH  112.15  3.000
 9P8  H28  CAI  CAJ  108.24  3.000
 9P8  H28  CAI  CAQ  108.93  3.000
 9P8  CAJ  CAI  CAQ  111.59  3.000
 9P8  H28  CAI  OBD  110.09  3.000
 9P8  CAJ  CAI  OBD  110.01  3.000
 9P8  CAQ  CAI  OBD  107.97  3.000
 9P8  H30  CAQ  H29  107.10  3.000
 9P8  H30  CAQ  OAT  111.96  3.000
 9P8  H29  CAQ  OAT  111.32  3.000
 9P8  H30  CAQ  CAI  108.86  3.000
 9P8  H29  CAQ  CAI  108.34  3.000
 9P8  OAT  CAQ  CAI  109.16  3.000
 9P8  H31  OAT  CAQ  107.91  3.000
 9P8  H32  CAJ  CAF  107.95  3.000
 9P8  H32  CAJ  OAY  111.32  3.000
 9P8  CAF  CAJ  OAY  107.96  3.000
 9P8  H32  CAJ  CAI  108.12  3.000
 9P8  CAF  CAJ  CAI  110.16  3.000
 9P8  OAY  CAJ  CAI  111.29  3.000
 9P8  H33  OAY  CAJ  108.98  3.000
 9P8  H34  CAF  O1   110.66  3.000
 9P8  H34  CAF  CAJ  108.34  3.000
 9P8  O1   CAF  CAJ  107.22  3.000
 9P8  H34  CAF  CAG  108.87  3.000
 9P8  O1   CAF  CAG  111.23  3.000
 9P8  CAJ  CAF  CAG  110.48  3.000
 9P8  C1   O1   CAF  117.49  3.000
 9P8  H35  C1   C2   109.56  3.000
 9P8  H35  C1   O5   109.61  3.000
 9P8  C2   C1   O5   109.44  3.000
 9P8  H35  C1   O1   111.53  3.000
 9P8  O5   C1   O1   108.88  3.000
 9P8  C2   C1   O1   107.78  3.000
 9P8  C1   O5   C5   112.51  3.000
 9P8  H36  O6   C6   107.89  3.000
 9P8  H37  O4   C4   108.17  3.000
 9P8  H38  O3   C3   108.81  3.000
 9P8  H39  C2   O2   111.55  3.000
 9P8  H39  C2   C1   107.92  3.000
 9P8  O2   C2   C1   112.09  3.000
 9P8  H39  C2   C3   108.89  3.000
 9P8  C1   C2   C3   108.60  3.000
 9P8  O2   C2   C3   107.72  3.000
 9P8  H40  O2   C2   108.45  3.000
 9P8  H13  CBM  H12  106.62  3.000
 9P8  H13  CBM  CBI  109.90  3.000
 9P8  H12  CBM  CBI  110.03  3.000
 9P8  H13  CBM  OBO  111.41  3.000
 9P8  H12  CBM  OBO  111.29  3.000
 9P8  CBI  CBM  OBO  107.60  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
 9P8  CONST_01  CBS  CBQ  CBP  N1      0.00   0.0  0
 9P8  CONST_02  CBS  CBV  CBT  N1      0.00   0.0  0
 9P8  CONST_03  CBT  N1   CBP  CBQ     0.00   0.0  0
 9P8  CONST_04  CBT  CBV  CBS  CBQ     0.00   0.0  0
 9P8  CONST_05  CBP  CBQ  CBS  CBV     0.00   0.0  0
 9P8  CONST_06  CBP  N1   CBT  CBV     0.00   0.0  0
 9P8  CONST_07  NBK  NBJ  CBH  CBI     0.00   0.0  0
 9P8  CONST_08  NBJ  NBK  NBL  CBI     0.00   0.0  0
 9P8  CONST_09  NBL  NBK  NBJ  CBH     0.00   0.0  0
 9P8  CONST_10  NBK  NBL  CBI  CBH     0.00   0.0  0
 9P8  CONST_11  NBJ  CBH  CBI  NBL     0.00   0.0  0
 9P8  CONST_12  CAM  NBJ  CBH  CBI   180.00   0.0  0
 9P8  CONST_13  CAM  NBJ  NBK  NBL   180.00   0.0  0
 9P8  CONST_14  CBN  CBP  CBQ  CBS   180.00   0.0  0
 9P8  CONST_15  CBN  CBP  N1   CBT   180.00   0.0  0
 9P8  CONST_16  NBJ  CBH  CBI  CBM   180.00   0.0  0
 9P8  CONST_17  NBK  NBL  CBI  CBM   180.00   0.0  0
 9P8  CONST_18  H6   CBQ  CBP  N1    180.00   0.0  0
 9P8  CONST_19  H8   CBV  CBT  N1    180.00   0.0  0
 9P8  CONST_20  H9   CBT  CBV  CBS   180.00   0.0  0
 9P8  CONST_21  H7   CBS  CBV  CBT   180.00   0.0  0
 9P8  CONST_22  H14  CBH  CBI  NBL   180.00   0.0  0
 9P8  Var_01    OBO  CBN  CBP  N1    178.02  30.0  1
 9P8  Var_02    CBH  CBI  CBM  OBO     2.64  30.0  1
 9P8  Var_03    CBI  CBM  OBO  CBN  -179.00  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
 9P8  chir_01  C4   C3   C5   O4   negativ
 9P8  chir_02  C5   O5   C4   C6   negativ
 9P8  chir_03  C3   O3   C4   C2   negativ
 9P8  chir_04  CAM  OBE  CAL  NBJ  positiv
 9P8  chir_05  CAL  OBB  CAM  CAK  negativ
 9P8  chir_06  CAN  OBE  CAO  CAR  negativ
 9P8  chir_07  CAO  OBA  CAN  CAK  positiv
 9P8  chir_08  CAK  OBG  CAL  CAO  positiv
 9P8  chir_09  CAH  OBD  OBG  CAG  negativ
 9P8  chir_10  CAG  OAZ  CAH  CAF  negativ
 9P8  chir_11  CAI  OBD  CAJ  CAQ  negativ
 9P8  chir_12  CAJ  OAY  CAI  CAF  positiv
 9P8  chir_13  CAF  O1   CAG  CAJ  positiv
 9P8  chir_14  C1   O1   O5   C2   positiv
 9P8  chir_15  C2   O2   C1   C3   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
 9P8  plan-1  CBI  0.020
 9P8  plan-1  CBH  0.020
 9P8  plan-1  NBL  0.020
 9P8  plan-1  NBK  0.020
 9P8  plan-1  NBJ  0.020
 9P8  plan-1  CAM  0.020
 9P8  plan-1  H14  0.020
 9P8  plan-1  CBM  0.020
 9P8  plan-2  N1   0.020
 9P8  plan-2  CBQ  0.020
 9P8  plan-2  CBS  0.020
 9P8  plan-2  CBV  0.020
 9P8  plan-2  CBT  0.020
 9P8  plan-2  CBP  0.020
 9P8  plan-2  CBN  0.020
 9P8  plan-2  H7   0.020
 9P8  plan-2  H8   0.020
 9P8  plan-2  H9   0.020
 9P8  plan-2  H6   0.020

