# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 20:10:26 2020
#   Inital geometry file: a 192 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-(phenylmethoxymethyl)-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(COCc5ccccc5)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
 9PH  9PH  (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-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol  ligand  88  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_9PH
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
 9PH  C4   C  CH1   0   0.036    7.2484  -3.0429  -0.7912
 9PH  C5   C  CH1   0  -0.019    6.2690  -3.0109   0.3843
 9PH  C6   C  CH2   0  -0.154    6.8516  -3.6654   1.6187
 9PH  C3   C  CH1   0  -0.016    6.6408  -2.2972  -1.9733
 9PH  CBQ  C  CR16  0  -0.307   -9.6931  -2.5430  -0.0025
 9PH  CBS  C  CR16  0  -0.241  -10.1811  -2.9727   1.2262
 9PH  CBV  C  CR16  0  -0.264   -9.4645  -3.8976   1.9718
 9PH  CBT  C  CR16  0  -0.243   -8.2604  -4.3933   1.4835
 9PH  CBR  C  CR16  0  -0.285   -7.7786  -3.9647   0.2559
 9PH  CBP  C  CR6   0   0.080   -8.4923  -3.0364  -0.5002
 9PH  CBN  C  CH2   0  -0.203   -7.9544  -2.5683  -1.8197
 9PH  OBO  O  O2    0  -0.484   -6.7967  -1.7956  -1.5833
 9PH  CBI  C  CR5   0   0.106   -5.0408  -0.4884  -2.3965
 9PH  CBH  C  CR15  0  -0.072   -4.7022   0.0231  -1.1740
 9PH  NBL  N  N     0  -0.306   -4.1272  -0.0593  -3.2955
 9PH  NBK  N  N     0  -0.102   -3.2604   0.6808  -2.7010
 9PH  NBJ  N  NR5   0  -0.315   -3.5868   0.7379  -1.4209
 9PH  CAM  C  CH1   0   0.231   -2.8318   1.5395  -0.4920
 9PH  CAL  C  CH1   0  -0.013   -1.3267   1.4260  -0.7433
 9PH  OBB  O  OH1   0  -0.655   -0.8930   0.1076  -0.5587
 9PH  OBE  O  O2    0  -0.480   -3.2600   2.8591  -0.6304
 9PH  CAN  C  CH1   0  -0.028   -2.6830   3.7172   0.3392
 9PH  CAR  C  CH2   0  -0.162   -3.3061   5.0840   0.1637
 9PH  OAU  O  OH1   0  -0.668   -4.6841   4.9942   0.4280
 9PH  CAO  C  CH1   0   0.018   -1.1557   3.7536   0.1721
 9PH  OBA  O  OH1   0  -0.654   -0.5536   4.5087   1.1891
 9PH  CAK  C  CH1   0   0.003   -0.6033   2.3337   0.2471
 9PH  OBG  O  O2    0  -0.512    0.7722   2.3579  -0.0660
 9PH  CAH  C  CH1   0   0.289    1.6131   1.6090   0.7356
 9PH  CAG  C  CH1   0  -0.006    2.8521   1.2540  -0.0838
 9PH  OAZ  O  OH1   0  -0.657    2.5434   0.4310  -1.1753
 9PH  OBD  O  O2    0  -0.481    1.9815   2.3893   1.8382
 9PH  CAI  C  CH1   0  -0.024    2.8048   1.6891   2.7463
 9PH  CAQ  C  CH2   0  -0.158    3.0291   2.5761   3.9517
 9PH  OAT  O  OH1   0  -0.666    1.8008   2.7936   4.6006
 9PH  CAJ  C  CH1   0   0.015    4.1314   1.3053   2.0685
 9PH  OAY  O  OH1   0  -0.654    4.9277   0.5122   2.9093
 9PH  CAF  C  CH1   0   0.001    3.8387   0.5065   0.8035
 9PH  O1   O  O2    0  -0.512    5.0419   0.2964   0.0924
 9PH  C1   C  CH1   0   0.279    5.3121  -0.9895  -0.3347
 9PH  O5   O  O2    0  -0.478    5.9642  -1.6699   0.7018
 9PH  O6   O  OH1   0  -0.666    5.8738  -3.6932   2.6295
 9PH  O4   O  OH1   0  -0.673    7.5087  -4.3854  -1.1168
 9PH  O3   O  OH1   0  -0.673    7.6001  -2.2850  -3.0050
 9PH  C2   C  CH1   0  -0.018    6.2205  -0.8944  -1.5597
 9PH  O2   O  OH1   0  -0.670    5.5639  -0.3033  -2.6516
 9PH  H1   H  HCH1  0   0.211    8.1709  -2.5231  -0.4849
 9PH  H2   H  HCH1  0   0.219    5.3529  -3.5494   0.0879
 9PH  H3   H  HCH2  0   0.211    7.1831  -4.6734   1.3493
 9PH  H4   H  HCH2  0   0.193    7.7455  -3.1037   1.9256
 9PH  H5   H  HCH1  0   0.217    5.7397  -2.8480  -2.2876
 9PH  H7   H  HCR6  0   0.257  -11.1190  -2.5820   1.5991
 9PH  H8   H  HCR6  0   0.257   -9.8410  -4.2343   2.9291
 9PH  H9   H  HCR6  0   0.257   -7.6991  -5.1172   2.0601
 9PH  H10  H  HCR6  0   0.252   -6.8431  -4.3614  -0.1208
 9PH  H11  H  HCH2  0   0.219   -7.7113  -3.4293  -2.4573
 9PH  H12  H  HCH2  0   0.225   -8.7122  -1.9788  -2.3526
 9PH  H13  H  HCH2  0   0.230   -5.8360  -2.2041  -3.3768
 9PH  H14  H  HCH2  0   0.230   -6.8961  -0.7988  -3.3947
 9PH  H16  H  HCH1  0   0.255   -3.0636   1.1506   0.5088
 9PH  H17  H  HCH1  0   0.252   -1.1144   1.7889  -1.7563
 9PH  H18  H  HOH1  0   0.460   -0.8925  -0.3467  -1.4058
 9PH  H19  H  HCH1  0   0.234   -2.9114   3.3433   1.3504
 9PH  H20  H  HCH2  0   0.207   -2.8097   5.7784   0.8507
 9PH  H21  H  HCH2  0   0.204   -3.1052   5.4402  -0.8564
 9PH  H22  H  HOH1  0   0.458   -5.0567   5.8775   0.3563
 9PH  H23  H  HCH1  0   0.231   -0.9263   4.1615  -0.8232
 9PH  H24  H  HOH1  0   0.460   -0.5087   5.4277   0.9113
 9PH  H25  H  HCH1  0   0.246   -0.7624   1.9557   1.2673
 9PH  H26  H  HCH1  0   0.198    1.1203   0.6836   1.0784
 9PH  H27  H  HCH1  0   0.219    3.3206   2.1968  -0.4081
 9PH  H28  H  HOH1  0   0.451    1.9544   0.9136  -1.7638
 9PH  H29  H  HCH1  0   0.220    2.3056   0.7615   3.0741
 9PH  H30  H  HCH2  0   0.201    3.7479   2.0814   4.6149
 9PH  H31  H  HCH2  0   0.198    3.4907   3.5169   3.6200
 9PH  H32  H  HOH1  0   0.456    1.9731   3.3100   5.3928
 9PH  H33  H  HCH1  0   0.224    4.6513   2.2308   1.7794
 9PH  H34  H  HOH1  0   0.457    5.4865   1.0849   3.4412
 9PH  H35  H  HCH1  0   0.239    3.3948  -0.4551   1.0992
 9PH  H36  H  HCH1  0   0.194    4.3861  -1.5230  -0.6110
 9PH  H37  H  HOH1  0   0.455    6.2265  -4.1989   3.3668
 9PH  H38  H  HOH1  0   0.453    8.0664  -4.3983  -1.9021
 9PH  H39  H  HOH1  0   0.458    7.1618  -2.0648  -3.8325
 9PH  H40  H  HCH1  0   0.213    7.1185  -0.3249  -1.2698
 9PH  H41  H  HOH1  0   0.451    5.1973   0.5410  -2.3681
 9PH  H15  H  HCR5  0   0.313   -5.1382  -0.0611  -0.1938
 9PH  CBM  C  CH2   0  -0.176   -6.1884  -1.3598  -2.7678
 9PH  H6   H  HCR6  0   0.253  -10.2543  -1.8181  -0.5802

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
 9PH  CBV  CBT  aromatic  1.391  0.020  1.391
 9PH  CBV  CBS  aromatic  1.387  0.020  1.387
 9PH  CBT  CBR  aromatic  1.387  0.020  1.387
 9PH  O4   C4   single    1.406  0.020  1.406
 9PH  CBS  CBQ  aromatic  1.390  0.020  1.390
 9PH  C6   O6   single    1.407  0.020  1.407
 9PH  C6   C5   single    1.514  0.020  1.514
 9PH  CBR  CBP  aromatic  1.394  0.020  1.394
 9PH  C4   C5   single    1.530  0.020  1.530
 9PH  C4   C3   single    1.524  0.020  1.524
 9PH  C5   O5   single    1.411  0.020  1.411
 9PH  CBQ  CBP  aromatic  1.390  0.020  1.390
 9PH  CBP  CBN  single    1.500  0.020  1.500
 9PH  C3   O3   single    1.409  0.020  1.409
 9PH  C3   C2   single    1.522  0.020  1.522
 9PH  O5   C1   single    1.401  0.020  1.401
 9PH  CBN  OBO  single    1.412  0.020  1.412
 9PH  OBO  CBM  single    1.401  0.020  1.401
 9PH  C1   C2   single    1.528  0.020  1.528
 9PH  C1   O1   single    1.382  0.020  1.382
 9PH  C2   O2   single    1.405  0.020  1.405
 9PH  OBB  CAL  single    1.400  0.020  1.400
 9PH  CBM  CBI  single    1.488  0.020  1.488
 9PH  O1   CAF  single    1.413  0.020  1.413
 9PH  OAZ  CAG  single    1.401  0.020  1.401
 9PH  CAF  CAG  single    1.523  0.020  1.523
 9PH  CAF  CAJ  single    1.525  0.020  1.525
 9PH  OAY  CAJ  single    1.404  0.020  1.404
 9PH  CBI  NBL  aromatic  1.352  0.020  1.352
 9PH  CBI  CBH  aromatic  1.368  0.020  1.368
 9PH  NBL  NBK  aromatic  1.286  0.020  1.286
 9PH  CBH  NBJ  aromatic  1.348  0.020  1.348
 9PH  CAG  CAH  single    1.527  0.020  1.527
 9PH  CAJ  CAI  single    1.538  0.020  1.538
 9PH  NBK  NBJ  aromatic  1.322  0.020  1.322
 9PH  CAH  OBG  single    1.382  0.020  1.382
 9PH  CAH  OBD  single    1.400  0.020  1.400
 9PH  NBJ  CAM  single    1.441  0.020  1.441
 9PH  CAI  OBD  single    1.412  0.020  1.412
 9PH  CAI  CAQ  single    1.513  0.020  1.513
 9PH  CAL  CAM  single    1.530  0.020  1.530
 9PH  CAL  CAK  single    1.526  0.020  1.526
 9PH  CAM  OBE  single    1.394  0.020  1.394
 9PH  OBG  CAK  single    1.411  0.020  1.411
 9PH  CAK  CAO  single    1.525  0.020  1.525
 9PH  CAQ  OAT  single    1.406  0.020  1.406
 9PH  OBE  CAN  single    1.418  0.020  1.418
 9PH  CAO  CAN  single    1.537  0.020  1.537
 9PH  CAO  OBA  single    1.403  0.020  1.403
 9PH  CAN  CAR  single    1.512  0.020  1.512
 9PH  CAR  OAU  single    1.406  0.020  1.406
 9PH  C4   H1   single    0.970  0.020  1.090
 9PH  C5   H2   single    0.970  0.020  1.090
 9PH  C6   H3   single    0.970  0.020  1.090
 9PH  C6   H4   single    0.970  0.020  1.090
 9PH  C3   H5   single    0.970  0.020  1.090
 9PH  CBQ  H6   single    0.930  0.020  1.080
 9PH  CBS  H7   single    0.930  0.020  1.080
 9PH  CBV  H8   single    0.930  0.020  1.080
 9PH  CBT  H9   single    0.930  0.020  1.080
 9PH  CBR  H10  single    0.930  0.020  1.080
 9PH  CBN  H11  single    0.970  0.020  1.090
 9PH  CBN  H12  single    0.970  0.020  1.090
 9PH  CBM  H13  single    0.970  0.020  1.090
 9PH  CBM  H14  single    0.970  0.020  1.090
 9PH  CBH  H15  single    0.930  0.020  1.080
 9PH  CAM  H16  single    0.970  0.020  1.090
 9PH  CAL  H17  single    0.970  0.020  1.090
 9PH  OBB  H18  single    0.850  0.020  0.980
 9PH  CAN  H19  single    0.970  0.020  1.090
 9PH  CAR  H20  single    0.970  0.020  1.090
 9PH  CAR  H21  single    0.970  0.020  1.090
 9PH  OAU  H22  single    0.850  0.020  0.980
 9PH  CAO  H23  single    0.970  0.020  1.090
 9PH  OBA  H24  single    0.850  0.020  0.980
 9PH  CAK  H25  single    0.970  0.020  1.090
 9PH  CAH  H26  single    0.970  0.020  1.090
 9PH  CAG  H27  single    0.970  0.020  1.090
 9PH  OAZ  H28  single    0.850  0.020  0.980
 9PH  CAI  H29  single    0.970  0.020  1.090
 9PH  CAQ  H30  single    0.970  0.020  1.090
 9PH  CAQ  H31  single    0.970  0.020  1.090
 9PH  OAT  H32  single    0.850  0.020  0.980
 9PH  CAJ  H33  single    0.970  0.020  1.090
 9PH  OAY  H34  single    0.850  0.020  0.980
 9PH  CAF  H35  single    0.970  0.020  1.090
 9PH  C1   H36  single    0.970  0.020  1.090
 9PH  O6   H37  single    0.850  0.020  0.980
 9PH  O4   H38  single    0.850  0.020  0.980
 9PH  O3   H39  single    0.850  0.020  0.980
 9PH  C2   H40  single    0.970  0.020  1.090
 9PH  O2   H41  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
 9PH  H1   C4   O4   111.09  3.000
 9PH  H1   C4   C3   108.57  3.000
 9PH  O4   C4   C3   111.19  3.000
 9PH  H1   C4   C5   108.20  3.000
 9PH  C3   C4   C5   109.29  3.000
 9PH  O4   C4   C5   108.45  3.000
 9PH  H2   C5   O5   110.18  3.000
 9PH  H2   C5   C6   109.13  3.000
 9PH  O5   C5   C6   108.09  3.000
 9PH  H2   C5   C4   108.35  3.000
 9PH  O5   C5   C4   109.32  3.000
 9PH  C6   C5   C4   111.77  3.000
 9PH  H4   C6   H3   107.03  3.000
 9PH  H4   C6   O6   112.01  3.000
 9PH  H3   C6   O6   111.66  3.000
 9PH  H4   C6   C5   108.65  3.000
 9PH  H3   C6   C5   108.30  3.000
 9PH  O6   C6   C5   109.08  3.000
 9PH  H5   C3   C2   108.21  3.000
 9PH  H5   C3   O3   110.63  3.000
 9PH  C2   C3   O3   112.28  3.000
 9PH  H5   C3   C4   107.62  3.000
 9PH  C2   C3   C4   110.51  3.000
 9PH  O3   C3   C4   107.50  3.000
 9PH  H6   CBQ  CBP  119.59  3.000
 9PH  H6   CBQ  CBS  119.75  3.000
 9PH  CBP  CBQ  CBS  120.66  3.000
 9PH  H7   CBS  CBV  120.21  3.000
 9PH  H7   CBS  CBQ  119.81  3.000
 9PH  CBV  CBS  CBQ  119.98  3.000
 9PH  H8   CBV  CBT  120.06  3.000
 9PH  H8   CBV  CBS  120.20  3.000
 9PH  CBT  CBV  CBS  119.74  3.000
 9PH  H9   CBT  CBR  119.88  3.000
 9PH  H9   CBT  CBV  120.02  3.000
 9PH  CBR  CBT  CBV  120.10  3.000
 9PH  H10  CBR  CBP  119.82  3.000
 9PH  H10  CBR  CBT  119.64  3.000
 9PH  CBP  CBR  CBT  120.54  3.000
 9PH  CBN  CBP  CBR  120.10  3.000
 9PH  CBN  CBP  CBQ  120.93  3.000
 9PH  CBR  CBP  CBQ  118.97  3.000
 9PH  H12  CBN  H11  106.97  3.000
 9PH  H12  CBN  OBO  110.69  3.000
 9PH  H11  CBN  OBO  110.16  3.000
 9PH  H12  CBN  CBP  110.30  3.000
 9PH  H11  CBN  CBP  110.20  3.000
 9PH  OBO  CBN  CBP  108.52  3.000
 9PH  CBM  OBO  CBN  112.63  3.000
 9PH  NBL  CBI  CBH  107.97  3.000
 9PH  CBH  CBI  CBM  129.27  3.000
 9PH  NBL  CBI  CBM  122.77  3.000
 9PH  H15  CBH  NBJ  122.94  3.000
 9PH  H15  CBH  CBI  133.20  3.000
 9PH  NBJ  CBH  CBI  103.85  3.000
 9PH  NBK  NBL  CBI  109.32  3.000
 9PH  NBJ  NBK  NBL  107.82  3.000
 9PH  CAM  NBJ  NBK  121.26  3.000
 9PH  CAM  NBJ  CBH  127.64  3.000
 9PH  NBK  NBJ  CBH  111.03  3.000
 9PH  H16  CAM  OBE  111.14  3.000
 9PH  H16  CAM  CAL  109.33  3.000
 9PH  OBE  CAM  CAL  110.85  3.000
 9PH  H16  CAM  NBJ  106.26  3.000
 9PH  OBE  CAM  NBJ  107.56  3.000
 9PH  CAL  CAM  NBJ  111.61  3.000
 9PH  H17  CAL  CAK  108.11  3.000
 9PH  H17  CAL  OBB  111.93  3.000
 9PH  CAK  CAL  OBB  109.13  3.000
 9PH  H17  CAL  CAM  108.51  3.000
 9PH  CAK  CAL  CAM  108.40  3.000
 9PH  OBB  CAL  CAM  110.67  3.000
 9PH  H18  OBB  CAL  109.21  3.000
 9PH  CAN  OBE  CAM  112.33  3.000
 9PH  H19  CAN  CAO  108.29  3.000
 9PH  H19  CAN  CAR  109.13  3.000
 9PH  CAO  CAN  CAR  112.05  3.000
 9PH  H19  CAN  OBE  109.75  3.000
 9PH  CAR  CAN  OBE  107.46  3.000
 9PH  CAO  CAN  OBE  110.15  3.000
 9PH  H21  CAR  H20  107.08  3.000
 9PH  H21  CAR  OAU  111.98  3.000
 9PH  H20  CAR  OAU  111.51  3.000
 9PH  H21  CAR  CAN  108.99  3.000
 9PH  H20  CAR  CAN  108.27  3.000
 9PH  OAU  CAR  CAN  108.92  3.000
 9PH  H22  OAU  CAR  107.89  3.000
 9PH  H23  CAO  CAK  108.31  3.000
 9PH  H23  CAO  OBA  111.53  3.000
 9PH  CAK  CAO  OBA  108.06  3.000
 9PH  H23  CAO  CAN  108.33  3.000
 9PH  OBA  CAO  CAN  111.13  3.000
 9PH  CAK  CAO  CAN  109.42  3.000
 9PH  H24  OBA  CAO  108.98  3.000
 9PH  H25  CAK  OBG  110.66  3.000
 9PH  H25  CAK  CAO  108.25  3.000
 9PH  OBG  CAK  CAO  109.04  3.000
 9PH  H25  CAK  CAL  109.22  3.000
 9PH  CAO  CAK  CAL  110.50  3.000
 9PH  OBG  CAK  CAL  109.17  3.000
 9PH  CAH  OBG  CAK  117.07  3.000
 9PH  H26  CAH  OBD  109.90  3.000
 9PH  H26  CAH  CAG  109.52  3.000
 9PH  OBD  CAH  CAG  109.79  3.000
 9PH  H26  CAH  OBG  111.28  3.000
 9PH  OBD  CAH  OBG  108.35  3.000
 9PH  CAG  CAH  OBG  107.96  3.000
 9PH  H27  CAG  CAF  108.43  3.000
 9PH  H27  CAG  OAZ  111.53  3.000
 9PH  CAF  CAG  OAZ  107.95  3.000
 9PH  H27  CAG  CAH  107.70  3.000
 9PH  CAF  CAG  CAH  109.09  3.000
 9PH  OAZ  CAG  CAH  112.06  3.000
 9PH  H28  OAZ  CAG  108.46  3.000
 9PH  CAI  OBD  CAH  112.56  3.000
 9PH  H29  CAI  CAJ  108.14  3.000
 9PH  H29  CAI  CAQ  108.86  3.000
 9PH  CAJ  CAI  CAQ  111.67  3.000
 9PH  H29  CAI  OBD  110.14  3.000
 9PH  CAQ  CAI  OBD  107.95  3.000
 9PH  CAJ  CAI  OBD  110.08  3.000
 9PH  H31  CAQ  H30  107.07  3.000
 9PH  H31  CAQ  OAT  111.95  3.000
 9PH  H30  CAQ  OAT  111.31  3.000
 9PH  H31  CAQ  CAI  108.88  3.000
 9PH  H30  CAQ  CAI  108.34  3.000
 9PH  OAT  CAQ  CAI  109.19  3.000
 9PH  H32  OAT  CAQ  107.87  3.000
 9PH  H33  CAJ  CAF  108.27  3.000
 9PH  H33  CAJ  OAY  111.39  3.000
 9PH  CAF  CAJ  OAY  108.05  3.000
 9PH  H33  CAJ  CAI  108.26  3.000
 9PH  OAY  CAJ  CAI  111.49  3.000
 9PH  CAF  CAJ  CAI  109.31  3.000
 9PH  H34  OAY  CAJ  108.95  3.000
 9PH  H35  CAF  O1   110.43  3.000
 9PH  H35  CAF  CAJ  108.21  3.000
 9PH  O1   CAF  CAJ  109.38  3.000
 9PH  H35  CAF  CAG  108.93  3.000
 9PH  CAJ  CAF  CAG  110.53  3.000
 9PH  O1   CAF  CAG  109.35  3.000
 9PH  C1   O1   CAF  117.40  3.000
 9PH  H36  C1   C2   109.16  3.000
 9PH  H36  C1   O5   109.93  3.000
 9PH  C2   C1   O5   110.28  3.000
 9PH  H36  C1   O1   111.30  3.000
 9PH  C2   C1   O1   107.83  3.000
 9PH  O5   C1   O1   108.32  3.000
 9PH  C1   O5   C5   113.30  3.000
 9PH  H37  O6   C6   107.85  3.000
 9PH  H38  O4   C4   107.99  3.000
 9PH  H39  O3   C3   108.77  3.000
 9PH  H40  C2   O2   111.59  3.000
 9PH  H40  C2   C1   107.80  3.000
 9PH  O2   C2   C1   111.81  3.000
 9PH  H40  C2   C3   108.84  3.000
 9PH  O2   C2   C3   107.80  3.000
 9PH  C1   C2   C3   108.95  3.000
 9PH  H41  O2   C2   108.54  3.000
 9PH  H14  CBM  H13  106.41  3.000
 9PH  H14  CBM  CBI  109.87  3.000
 9PH  H13  CBM  CBI  109.93  3.000
 9PH  H14  CBM  OBO  111.18  3.000
 9PH  H13  CBM  OBO  111.64  3.000
 9PH  CBI  CBM  OBO  107.83  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
 9PH  CONST_01  CBT  CBV  CBS  CBQ    0.00   0.0  0
 9PH  CONST_02  CBT  CBR  CBP  CBQ    0.00   0.0  0
 9PH  CONST_03  CBR  CBT  CBV  CBS    0.00   0.0  0
 9PH  CONST_04  CBR  CBP  CBQ  CBS    0.00   0.0  0
 9PH  CONST_05  CBP  CBR  CBT  CBV    0.00   0.0  0
 9PH  CONST_06  CBP  CBQ  CBS  CBV    0.00   0.0  0
 9PH  CONST_07  NBJ  NBK  NBL  CBI    0.00   0.0  0
 9PH  CONST_08  NBK  NBJ  CBH  CBI    0.00   0.0  0
 9PH  CONST_09  NBK  NBL  CBI  CBH    0.00   0.0  0
 9PH  CONST_10  NBL  NBK  NBJ  CBH    0.00   0.0  0
 9PH  CONST_11  NBJ  CBH  CBI  NBL    0.00   0.0  0
 9PH  CONST_12  CAM  NBJ  CBH  CBI  180.00   0.0  0
 9PH  CONST_13  CAM  NBJ  NBK  NBL  180.00   0.0  0
 9PH  CONST_14  CBN  CBP  CBQ  CBS  180.00   0.0  0
 9PH  CONST_15  CBN  CBP  CBR  CBT  180.00   0.0  0
 9PH  CONST_16  NBK  NBL  CBI  CBM  180.00   0.0  0
 9PH  CONST_17  NBJ  CBH  CBI  CBM  180.00   0.0  0
 9PH  CONST_18  H8   CBV  CBS  CBQ  180.00   0.0  0
 9PH  CONST_19  H10  CBR  CBP  CBQ  180.00   0.0  0
 9PH  CONST_20  H9   CBT  CBV  CBS  180.00   0.0  0
 9PH  CONST_21  H6   CBQ  CBS  CBV  180.00   0.0  0
 9PH  CONST_22  H7   CBS  CBV  CBT  180.00   0.0  0
 9PH  CONST_23  H15  CBH  CBI  NBL  180.00   0.0  0
 9PH  Var_01    OBO  CBN  CBP  CBQ  110.95  30.0  2
 9PH  Var_02    NBL  CBI  CBM  OBO  170.20  30.0  2
 9PH  Var_03    CBI  CBM  OBO  CBN  176.35  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
 9PH  chir_01  C4   O4   C5   C3   positiv
 9PH  chir_02  C5   O5   C4   C6   negativ
 9PH  chir_03  C3   O3   C4   C2   negativ
 9PH  chir_04  CAM  NBJ  CAL  OBE  negativ
 9PH  chir_05  CAL  OBB  CAM  CAK  negativ
 9PH  chir_06  CAN  OBE  CAO  CAR  negativ
 9PH  chir_07  CAO  OBA  CAN  CAK  positiv
 9PH  chir_08  CAK  OBG  CAL  CAO  positiv
 9PH  chir_09  CAH  OBD  OBG  CAG  negativ
 9PH  chir_10  CAG  OAZ  CAH  CAF  negativ
 9PH  chir_11  CAI  OBD  CAJ  CAQ  negativ
 9PH  chir_12  CAJ  OAY  CAF  CAI  negativ
 9PH  chir_13  CAF  O1   CAJ  CAG  negativ
 9PH  chir_14  C1   O1   O5   C2   positiv
 9PH  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
 9PH  plan-1  CBI  0.020
 9PH  plan-1  CBH  0.020
 9PH  plan-1  NBL  0.020
 9PH  plan-1  NBK  0.020
 9PH  plan-1  NBJ  0.020
 9PH  plan-1  CAM  0.020
 9PH  plan-1  H15  0.020
 9PH  plan-1  CBM  0.020
 9PH  plan-2  CBQ  0.020
 9PH  plan-2  CBS  0.020
 9PH  plan-2  CBV  0.020
 9PH  plan-2  CBT  0.020
 9PH  plan-2  CBR  0.020
 9PH  plan-2  CBP  0.020
 9PH  plan-2  CBN  0.020
 9PH  plan-2  H7   0.020
 9PH  plan-2  H8   0.020
 9PH  plan-2  H9   0.020
 9PH  plan-2  H10  0.020
 9PH  plan-2  H6   0.020

