# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:28:01 2022
#   Inital geometry file: a 271 line input string
#   Ligand name: (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC
#
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
 CN3  CN3  '(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate'  ligand  121  55  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CN3
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
 CN3  P     P  P      0   1.340   -7.2098    2.6203   0.0261
 CN3  O11   O  O2     0  -0.606   -7.6162    1.0976   0.4933
 CN3  O12   O  OP    -1  -0.791   -7.4390    2.7873  -1.4441
 CN3  O13   O  O2     0  -0.610   -5.6185    2.3827   0.3358
 CN3  O14   O  O      0  -0.802   -7.7792    3.6235   0.9830
 CN3  C1    C  CH2    0  -0.134   -8.9610    0.7077   0.3647
 CN3  C2    C  CH1    0  -0.077   -9.0239   -0.8009   0.5047
 CN3  C3    C  CH2    0  -0.168  -10.4471   -1.2992   0.3965
 CN3  O31   O  O2     0  -0.459  -10.4112   -2.7109   0.5863
 CN3  O32   O  O      0  -0.450  -12.6363   -2.8187   0.4748
 CN3  C31   C  C      0   0.602  -11.5699   -3.3655   0.5993
 CN3  C32   C  CH2    0  -0.572  -11.3641   -4.8455   0.7731
 CN3  C33   C  CH3    0  -0.662  -12.6574   -5.6109   0.9858
 CN3  O21   O  O2     0  -0.466   -8.2724   -1.3814  -0.5615
 CN3  O22   O  O      0  -0.448   -6.6717   -2.1817   0.7895
 CN3  C21   C  C      0   0.610   -7.1185   -1.9986  -0.3133
 CN3  C22   C  CH2    0  -0.580   -6.4580   -2.4323  -1.5936
 CN3  C23   C  CH2    0  -0.424   -5.2332   -3.3096  -1.3858
 CN3  C24   C  CH3    0  -0.665   -4.6125   -3.7257  -2.7118
 CN3  P'    P  P      0   1.334    0.0695    4.9742   0.8429
 CN3  O1'   O  O2     0  -0.612    1.2956    3.8996   0.6247
 CN3  O2'   O  O      0  -0.797    0.0523    5.4453   2.2646
 CN3  O4'   O  OP    -1  -0.793    0.0586    5.9747  -0.2713
 CN3  C1'   C  CH2    0  -0.136    2.5833    4.2939   1.0367
 CN3  C2'   C  CH1    0  -0.078    3.5844    3.3351   0.4270
 CN3  C3'   C  CH2    0  -0.169    4.9993    3.6992   0.8269
 CN3  O41   O  O2     0  -0.459    5.8552    2.7220   0.2450
 CN3  O42   O  O      0  -0.449    7.6526    3.6660   1.1687
 CN3  C41   C  C      0   0.610    7.1583    2.7892   0.5066
 CN3  C42   C  CH2    0  -0.582    7.8963    1.6399  -0.1215
 CN3  C43   C  CH2    0  -0.418    9.4027    1.6877   0.0753
 CN3  C44   C  CH2    0  -0.415   10.0812    0.4561  -0.5109
 CN3  C45   C  CH2    0  -0.413   11.5956    0.4684  -0.3463
 CN3  C46   C  CH2    0  -0.411   12.2590   -0.7939  -0.8824
 CN3  C47   C  CH2    0  -0.411   13.7753   -0.7938  -0.7339
 CN3  C48   C  CH2    0  -0.411   14.4249   -2.0752  -1.2414
 CN3  C49   C  CH2    0  -0.406   15.9421   -2.0805  -1.1035
 CN3  C4A   C  CH2    0  -0.418   16.5870   -3.3709  -1.5947
 CN3  C4B   C  CH3    0  -0.661   18.1033   -3.3638  -1.4580
 CN3  O51   O  O2     0  -0.468    3.3057    2.0263   0.9272
 CN3  O52   O  O      0  -0.446    3.2124    1.1000  -1.1124
 CN3  C51   C  C      0   0.611    3.1730    1.0008   0.0867
 CN3  C52   C  CH2    0  -0.592    2.9629   -0.2850   0.8391
 CN3  C53   C  CH2    0  -0.418    2.8891   -1.5103  -0.0574
 CN3  C54   C  CH2    0  -0.415    2.7319   -2.7961   0.7442
 CN3  C55   C  CH2    0  -0.412    2.6829   -4.0362  -0.1395
 CN3  C56   C  CH2    0  -0.412    2.5528   -5.3336   0.6483
 CN3  C57   C  CH2    0  -0.406    2.5189   -6.5712  -0.2400
 CN3  C58   C  CH2    0  -0.419    2.4100   -7.8751   0.5411
 CN3  C59   C  CH3    0  -0.662    2.3824   -9.1007  -0.3622
 CN3  CA    C  CH2    0  -0.157   -2.4279    4.2759   0.5502
 CN3  CB    C  CH1    0  -0.054   -3.3351    3.0740   0.3373
 CN3  OA    O  OH1    0  -0.655   -3.0330    2.3740  -0.8446
 CN3  CC    C  CH2    0  -0.153   -4.7875    3.5215   0.3909
 CN3  H1    H  HCH2   0   0.222   -9.5847    1.1593   1.1449
 CN3  H1A   H  HCH2   0   0.216   -9.3791    1.0050  -0.6044
 CN3  H2    H  HCH1   0   0.264   -8.6061   -1.0940   1.4706
 CN3  H3    H  HCH2   0   0.250  -11.0579   -0.8216   1.1659
 CN3  H3A   H  HCH2   0   0.246  -10.8757   -1.0553  -0.5793
 CN3  H32   H  HCH2   0   0.278  -10.8424   -5.2134  -0.1158
 CN3  H33   H  HCH3   0   0.231  -13.1757   -5.2802   1.8853
 CN3  H33A  H  HCH3   0   0.232  -13.3372   -5.4961   0.1428
 CN3  H22   H  HCH2   0   0.267   -7.1988   -2.9474  -2.2120
 CN3  H22A  H  HCH2   0   0.273   -6.1881   -1.5296  -2.1529
 CN3  H23   H  HCH2   0   0.228   -4.4930   -2.7768  -0.7860
 CN3  H23A  H  HCH2   0   0.226   -5.5114   -4.1991  -0.8160
 CN3  H24   H  HCH3   0   0.233   -3.7437   -4.3649  -2.5550
 CN3  H24A  H  HCH3   0   0.220   -5.3241   -4.2781  -3.3279
 CN3  H24B  H  HCH3   0   0.221   -4.2836   -2.8577  -3.2863
 CN3  H1'   H  HCH2   0   0.222    2.8330    5.3050   0.6934
 CN3  H1'A  H  HCH2   0   0.222    2.6693    4.2881   2.1289
 CN3  H2'   H  HCH1   0   0.266    3.4887    3.3569  -0.6608
 CN3  H3'   H  HCH2   0   0.251    5.2415    4.6978   0.4562
 CN3  H3'A  H  HCH2   0   0.244    5.1060    3.7030   1.9149
 CN3  H42   H  HCH2   0   0.273    7.4869    0.7144   0.2976
 CN3  H42A  H  HCH2   0   0.274    7.6468    1.6107  -1.1867
 CN3  H43   H  HCH2   0   0.225    9.8112    2.5887  -0.3905
 CN3  H43A  H  HCH2   0   0.224    9.6369    1.7567   1.1409
 CN3  H44   H  HCH2   0   0.212    9.6727   -0.4417  -0.0338
 CN3  H44A  H  HCH2   0   0.212    9.8330    0.3719  -1.5747
 CN3  H45   H  HCH2   0   0.209   12.0114    1.3450  -0.8552
 CN3  H45A  H  HCH2   0   0.208   11.8455    0.5870   0.7140
 CN3  H46   H  HCH2   0   0.207   11.8443   -1.6658  -0.3639
 CN3  H46A  H  HCH2   0   0.207   11.9986   -0.9204  -1.9393
 CN3  H47   H  HCH2   0   0.207   14.1943    0.0645  -1.2708
 CN3  H47A  H  HCH2   0   0.206   14.0372   -0.6475   0.3202
 CN3  H48   H  HCH2   0   0.206   14.0077   -2.9308  -0.6983
 CN3  H48A  H  HCH2   0   0.206   14.1564   -2.2265  -2.2931
 CN3  H49   H  HCH2   0   0.205   16.3612   -1.2324  -1.6566
 CN3  H49A  H  HCH2   0   0.205   16.2127   -1.9185  -0.0538
 CN3  H4A   H  HCH2   0   0.210   16.1704   -4.2166  -1.0386
 CN3  H4AA  H  HCH2   0   0.209   16.3156   -3.5359  -2.6422
 CN3  H4B   H  HCH3   0   0.215   18.5456   -2.5501  -2.0359
 CN3  H4BA  H  HCH3   0   0.215   18.4057   -3.2286  -0.4175
 CN3  H4BB  H  HCH3   0   0.225   18.5442   -4.2971  -1.8103
 CN3  H52   H  HCH2   0   0.269    3.7738   -0.3917   1.5663
 CN3  H52A  H  HCH2   0   0.276    2.0490   -0.1882   1.4348
 CN3  H53   H  HCH2   0   0.225    2.0530   -1.4111  -0.7549
 CN3  H53A  H  HCH2   0   0.223    3.7941   -1.5748  -0.6679
 CN3  H54   H  HCH2   0   0.211    3.5629   -2.8897   1.4521
 CN3  H54A  H  HCH2   0   0.213    1.8210   -2.7437   1.3508
 CN3  H55   H  HCH2   0   0.209    1.8450   -3.9492  -0.8401
 CN3  H55A  H  HCH2   0   0.208    3.5888   -4.0762  -0.7551
 CN3  H56   H  HCH2   0   0.206    3.3890   -5.4163   1.3517
 CN3  H56A  H  HCH2   0   0.207    1.6446   -5.2998   1.2605
 CN3  H57   H  HCH2   0   0.206    1.6770   -6.4943  -0.9373
 CN3  H57A  H  HCH2   0   0.205    3.4224   -6.5966  -0.8601
 CN3  H58   H  HCH2   0   0.210    3.2518   -7.9508   1.2367
 CN3  H58A  H  HCH2   0   0.210    1.5074   -7.8534   1.1599
 CN3  H59   H  HCH3   0   0.225    2.3128  -10.0250   0.2126
 CN3  H59A  H  HCH3   0   0.216    1.5289   -9.0684  -1.0417
 CN3  H59B  H  HCH3   0   0.215    3.2863   -9.1587  -0.9718
 CN3  HA    H  HCH2   0   0.212   -2.7114    4.7720   1.4858
 CN3  HAA   H  HCH2   0   0.209   -2.5762    5.0017  -0.2599
 CN3  HB    H  HCH1   0   0.232   -3.1639    2.3653   1.1546
 CN3  HOA   H  HOH1   0   0.442   -3.1801    2.9598  -1.5955
 CN3  HC    H  HCH2   0   0.203   -4.9847    4.2082  -0.4445
 CN3  HCA   H  HCH2   0   0.213   -4.9593    4.0850   1.3145
 CN3  H67   H  HCH2   0   0.272  -10.6728   -5.0054   1.6039
 CN3  H68   H  HCH3   0   0.239  -12.4446   -6.6731   1.0977
 CN3  O3'   O  O2     0  -0.610   -1.0861    3.8378   0.5950

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
 CN3  P    O11   single  1.644  0.020  1.644
 CN3  P    O13   single  1.639  0.020  1.639
 CN3  O11  C1    single  1.406  0.020  1.406
 CN3  O12  P     deloc   1.497  0.020  1.497
 CN3  O13  CC    single  1.411  0.020  1.411
 CN3  O14  P     deloc   1.499  0.020  1.499
 CN3  C1   C2    single  1.516  0.020  1.516
 CN3  C1   H1    single  0.970  0.020  1.090
 CN3  C1   H1A   single  0.970  0.020  1.090
 CN3  C2   H2    single  0.970  0.020  1.090
 CN3  C3   C2    single  1.512  0.020  1.512
 CN3  C3   O31   single  1.425  0.020  1.425
 CN3  C3   H3    single  0.970  0.020  1.090
 CN3  C3   H3A   single  0.970  0.020  1.090
 CN3  O32  C31   double  1.205  0.020  1.205
 CN3  C31  O31   single  1.331  0.020  1.331
 CN3  C31  C32   single  1.504  0.020  1.504
 CN3  C32  C33   single  1.518  0.020  1.518
 CN3  C32  H32   single  0.970  0.020  1.090
 CN3  C33  H33   single  0.970  0.020  1.090
 CN3  C33  H33A  single  0.970  0.020  1.090
 CN3  O21  C2    single  1.428  0.020  1.428
 CN3  O21  C21   single  1.332  0.020  1.332
 CN3  C21  O22   double  1.204  0.020  1.204
 CN3  C21  C22   single  1.504  0.020  1.504
 CN3  C22  C23   single  1.521  0.020  1.521
 CN3  C22  H22   single  0.970  0.020  1.090
 CN3  C22  H22A  single  0.970  0.020  1.090
 CN3  C23  H23   single  0.970  0.020  1.090
 CN3  C23  H23A  single  0.970  0.020  1.090
 CN3  C24  C23   single  1.522  0.020  1.522
 CN3  C24  H24   single  0.970  0.020  1.090
 CN3  C24  H24A  single  0.970  0.020  1.090
 CN3  C24  H24B  single  0.970  0.020  1.090
 CN3  P'   O3'   single  1.640  0.020  1.640
 CN3  P'   O1'   single  1.645  0.020  1.645
 CN3  P'   O4'   deloc   1.498  0.020  1.498
 CN3  O1'  C1'   single  1.408  0.020  1.408
 CN3  O2'  P'    deloc   1.498  0.020  1.498
 CN3  O3'  CA    single  1.412  0.020  1.412
 CN3  C1'  C2'   single  1.514  0.020  1.514
 CN3  C1'  H1'   single  0.970  0.020  1.090
 CN3  C1'  H1'A  single  0.970  0.020  1.090
 CN3  C2'  O51   single  1.429  0.020  1.429
 CN3  C2'  H2'   single  0.970  0.020  1.090
 CN3  C3'  C2'   single  1.515  0.020  1.515
 CN3  C3'  O41   single  1.423  0.020  1.423
 CN3  C3'  H3'   single  0.970  0.020  1.090
 CN3  C3'  H3'A  single  0.970  0.020  1.090
 CN3  O42  C41   double  1.205  0.020  1.205
 CN3  C41  O41   single  1.331  0.020  1.331
 CN3  C41  C42   single  1.503  0.020  1.503
 CN3  C42  H42   single  0.970  0.020  1.090
 CN3  C42  H42A  single  0.970  0.020  1.090
 CN3  C43  C42   single  1.520  0.020  1.520
 CN3  C43  H43   single  0.970  0.020  1.090
 CN3  C43  H43A  single  0.970  0.020  1.090
 CN3  C44  C43   single  1.523  0.020  1.523
 CN3  C44  H44   single  0.970  0.020  1.090
 CN3  C44  H44A  single  0.970  0.020  1.090
 CN3  C45  C44   single  1.523  0.020  1.523
 CN3  C45  C46   single  1.523  0.020  1.523
 CN3  C45  H45   single  0.970  0.020  1.090
 CN3  C45  H45A  single  0.970  0.020  1.090
 CN3  C46  H46   single  0.970  0.020  1.090
 CN3  C46  H46A  single  0.970  0.020  1.090
 CN3  C47  C46   single  1.524  0.020  1.524
 CN3  C47  C48   single  1.524  0.020  1.524
 CN3  C47  H47   single  0.970  0.020  1.090
 CN3  C47  H47A  single  0.970  0.020  1.090
 CN3  C48  C49   single  1.523  0.020  1.523
 CN3  C48  H48   single  0.970  0.020  1.090
 CN3  C48  H48A  single  0.970  0.020  1.090
 CN3  C49  H49   single  0.970  0.020  1.090
 CN3  C49  H49A  single  0.970  0.020  1.090
 CN3  C4A  C49   single  1.524  0.020  1.524
 CN3  C4A  C4B   single  1.522  0.020  1.522
 CN3  C4A  H4A   single  0.970  0.020  1.090
 CN3  C4A  H4AA  single  0.970  0.020  1.090
 CN3  C4B  H4B   single  0.970  0.020  1.090
 CN3  C4B  H4BA  single  0.970  0.020  1.090
 CN3  C4B  H4BB  single  0.970  0.020  1.090
 CN3  O51  C51   single  1.333  0.020  1.333
 CN3  C51  O52   double  1.204  0.020  1.204
 CN3  C51  C52   single  1.504  0.020  1.504
 CN3  C52  C53   single  1.520  0.020  1.520
 CN3  C52  H52   single  0.970  0.020  1.090
 CN3  C52  H52A  single  0.970  0.020  1.090
 CN3  C53  C54   single  1.523  0.020  1.523
 CN3  C53  H53   single  0.970  0.020  1.090
 CN3  C53  H53A  single  0.970  0.020  1.090
 CN3  C54  H54   single  0.970  0.020  1.090
 CN3  C54  H54A  single  0.970  0.020  1.090
 CN3  C55  C54   single  1.523  0.020  1.523
 CN3  C55  H55   single  0.970  0.020  1.090
 CN3  C55  H55A  single  0.970  0.020  1.090
 CN3  C56  C55   single  1.523  0.020  1.523
 CN3  C56  C57   single  1.524  0.020  1.524
 CN3  C56  H56   single  0.970  0.020  1.090
 CN3  C56  H56A  single  0.970  0.020  1.090
 CN3  C57  H57   single  0.970  0.020  1.090
 CN3  C57  H57A  single  0.970  0.020  1.090
 CN3  C58  C57   single  1.524  0.020  1.524
 CN3  C58  C59   single  1.523  0.020  1.523
 CN3  C58  H58   single  0.970  0.020  1.090
 CN3  C58  H58A  single  0.970  0.020  1.090
 CN3  C59  H59   single  0.970  0.020  1.090
 CN3  C59  H59A  single  0.970  0.020  1.090
 CN3  C59  H59B  single  0.970  0.020  1.090
 CN3  CA   HA    single  0.970  0.020  1.090
 CN3  CA   HAA   single  0.970  0.020  1.090
 CN3  CB   CA    single  1.521  0.020  1.521
 CN3  CB   OA    single  1.406  0.020  1.406
 CN3  CB   HB    single  0.970  0.020  1.090
 CN3  OA   HOA   single  0.850  0.020  0.980
 CN3  CC   CB    single  1.521  0.020  1.521
 CN3  CC   HC    single  0.970  0.020  1.090
 CN3  CC   HCA   single  0.970  0.020  1.090
 CN3  C32  H67   single  0.970  0.020  1.090
 CN3  C33  H68   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
 CN3  O14   P    O13   110.20  3.000
 CN3  O14   P    O12   119.61  3.000
 CN3  O13   P    O12   110.52  3.000
 CN3  O14   P    O11   110.16  3.000
 CN3  O12   P    O11   110.16  3.000
 CN3  O13   P    O11    92.98  3.000
 CN3  C1    O11  P     117.86  3.000
 CN3  CC    O13  P     117.54  3.000
 CN3  H1A   C1   H1    107.48  3.000
 CN3  H1A   C1   C2    109.60  3.000
 CN3  H1    C1   C2    108.70  3.000
 CN3  H1A   C1   O11   111.74  3.000
 CN3  H1    C1   O11   111.40  3.000
 CN3  C2    C1   O11   107.88  3.000
 CN3  H2    C2   O21   110.48  3.000
 CN3  O21   C2   C3    107.94  3.000
 CN3  H2    C2   C3    109.57  3.000
 CN3  O21   C2   C1    108.28  3.000
 CN3  C3    C2   C1    111.12  3.000
 CN3  H2    C2   C1    109.43  3.000
 CN3  H3A   C3   H3    108.17  3.000
 CN3  H3A   C3   O31   110.47  3.000
 CN3  H3    C3   O31   110.70  3.000
 CN3  H3A   C3   C2    111.07  3.000
 CN3  H3    C3   C2    109.38  3.000
 CN3  O31   C3   C2    107.06  3.000
 CN3  C31   O31  C3    117.82  3.000
 CN3  C32   C31  O32   125.42  3.000
 CN3  C32   C31  O31   111.47  3.000
 CN3  O32   C31  O31   123.11  3.000
 CN3  H67   C32  H32   105.47  3.000
 CN3  H67   C32  C33   111.03  3.000
 CN3  H32   C32  C33   110.52  3.000
 CN3  H67   C32  C31   108.57  3.000
 CN3  H32   C32  C31   107.58  3.000
 CN3  C33   C32  C31   113.31  3.000
 CN3  H68   C33  H33A  107.71  3.000
 CN3  H68   C33  H33   107.71  3.000
 CN3  H33A  C33  H33   108.07  3.000
 CN3  H68   C33  C32   109.86  3.000
 CN3  H33A  C33  C32   111.73  3.000
 CN3  H33   C33  C32   111.59  3.000
 CN3  C21   O21  C2    120.34  3.000
 CN3  C22   C21  O22   124.94  3.000
 CN3  C22   C21  O21   110.81  3.000
 CN3  O22   C21  O21   124.25  3.000
 CN3  H22A  C22  H22   105.44  3.000
 CN3  H22A  C22  C23   110.28  3.000
 CN3  H22   C22  C23   110.55  3.000
 CN3  H22A  C22  C21   107.77  3.000
 CN3  H22   C22  C21   108.63  3.000
 CN3  C23   C22  C21   113.80  3.000
 CN3  H23A  C23  H23   106.48  3.000
 CN3  H23A  C23  C24   109.61  3.000
 CN3  H23   C23  C24   109.60  3.000
 CN3  C24   C23  C22   111.53  3.000
 CN3  H23A  C23  C22   109.63  3.000
 CN3  H23   C23  C22   109.85  3.000
 CN3  H24B  C24  H24A  107.57  3.000
 CN3  H24B  C24  H24   107.57  3.000
 CN3  H24A  C24  H24   107.70  3.000
 CN3  H24B  C24  C23   111.35  3.000
 CN3  H24A  C24  C23   111.36  3.000
 CN3  H24   C24  C23   111.10  3.000
 CN3  O4'   P'   O3'   110.21  3.000
 CN3  O4'   P'   O2'   119.74  3.000
 CN3  O3'   P'   O2'   110.70  3.000
 CN3  O2'   P'   O1'   109.87  3.000
 CN3  O4'   P'   O1'   110.07  3.000
 CN3  O3'   P'   O1'    93.01  3.000
 CN3  C1'   O1'  P'    117.38  3.000
 CN3  H1'A  C1'  H1'   107.41  3.000
 CN3  H1'A  C1'  C2'   110.25  3.000
 CN3  H1'   C1'  C2'   107.89  3.000
 CN3  H1'A  C1'  O1'   111.22  3.000
 CN3  H1'   C1'  O1'   112.01  3.000
 CN3  C2'   C1'  O1'   108.02  3.000
 CN3  H2'   C2'  O51   110.49  3.000
 CN3  H2'   C2'  C3'   109.88  3.000
 CN3  O51   C2'  C3'   108.06  3.000
 CN3  C3'   C2'  C1'   111.04  3.000
 CN3  H2'   C2'  C1'   109.29  3.000
 CN3  O51   C2'  C1'   108.07  3.000
 CN3  H3'A  C3'  H3'   108.23  3.000
 CN3  H3'A  C3'  O41   110.52  3.000
 CN3  H3'   C3'  O41   110.83  3.000
 CN3  H3'A  C3'  C2'   110.78  3.000
 CN3  H3'   C3'  C2'   109.72  3.000
 CN3  O41   C3'  C2'   106.78  3.000
 CN3  C41   O41  C3'   118.28  3.000
 CN3  C42   C41  O42   125.77  3.000
 CN3  C42   C41  O41   111.09  3.000
 CN3  O42   C41  O41   123.14  3.000
 CN3  H42A  C42  H42   105.35  3.000
 CN3  H42A  C42  C43   110.66  3.000
 CN3  H42   C42  C43   110.33  3.000
 CN3  C43   C42  C41   114.10  3.000
 CN3  H42A  C42  C41   108.37  3.000
 CN3  H42   C42  C41   107.62  3.000
 CN3  H43A  C43  H43   106.45  3.000
 CN3  H43A  C43  C44   109.31  3.000
 CN3  H43   C43  C44   109.62  3.000
 CN3  C44   C43  C42   111.48  3.000
 CN3  H43A  C43  C42   109.90  3.000
 CN3  H43   C43  C42   109.94  3.000
 CN3  H44A  C44  H44   105.98  3.000
 CN3  H44A  C44  C45   109.32  3.000
 CN3  H44   C44  C45   109.28  3.000
 CN3  C45   C44  C43   113.24  3.000
 CN3  H44A  C44  C43   109.56  3.000
 CN3  H44   C44  C43   109.20  3.000
 CN3  H45A  C45  H45   106.04  3.000
 CN3  H45A  C45  C46   109.32  3.000
 CN3  H45   C45  C46   109.53  3.000
 CN3  H45A  C45  C44   109.40  3.000
 CN3  H45   C45  C44   109.49  3.000
 CN3  C46   C45  C44   112.84  3.000
 CN3  H46A  C46  H46   105.93  3.000
 CN3  H46A  C46  C47   109.29  3.000
 CN3  H46   C46  C47   109.30  3.000
 CN3  C47   C46  C45   113.52  3.000
 CN3  H46A  C46  C45   109.36  3.000
 CN3  H46   C46  C45   109.15  3.000
 CN3  H47A  C47  H47   105.98  3.000
 CN3  H47A  C47  C48   109.31  3.000
 CN3  H47   C47  C48   109.42  3.000
 CN3  H47A  C47  C46   109.37  3.000
 CN3  H47   C47  C46   109.45  3.000
 CN3  C48   C47  C46   113.07  3.000
 CN3  H48A  C48  H48   105.94  3.000
 CN3  H48A  C48  C49   109.29  3.000
 CN3  H48   C48  C49   109.36  3.000
 CN3  H48A  C48  C47   109.34  3.000
 CN3  H48   C48  C47   109.22  3.000
 CN3  C49   C48  C47   113.41  3.000
 CN3  H49A  C49  H49   105.93  3.000
 CN3  H49A  C49  C4A   109.23  3.000
 CN3  H49   C49  C4A   109.32  3.000
 CN3  C4A   C49  C48   113.28  3.000
 CN3  H49A  C49  C48   109.39  3.000
 CN3  H49   C49  C48   109.42  3.000
 CN3  H4AA  C4A  H4A   105.99  3.000
 CN3  H4AA  C4A  C4B   109.49  3.000
 CN3  H4A   C4A  C4B   109.70  3.000
 CN3  H4AA  C4A  C49   109.34  3.000
 CN3  H4A   C4A  C49   109.23  3.000
 CN3  C4B   C4A  C49   112.87  3.000
 CN3  H4BB  C4B  H4BA  107.56  3.000
 CN3  H4BB  C4B  H4B   107.64  3.000
 CN3  H4BA  C4B  H4B   107.45  3.000
 CN3  H4BB  C4B  C4A   111.69  3.000
 CN3  H4BA  C4B  C4A   111.23  3.000
 CN3  H4B   C4B  C4A   111.06  3.000
 CN3  C51   O51  C2'   120.24  3.000
 CN3  C52   C51  O52   124.97  3.000
 CN3  C52   C51  O51   110.86  3.000
 CN3  O52   C51  O51   124.17  3.000
 CN3  H52A  C52  H52   105.39  3.000
 CN3  H52A  C52  C53   110.58  3.000
 CN3  H52   C52  C53   110.44  3.000
 CN3  H52A  C52  C51   108.24  3.000
 CN3  H52   C52  C51   108.19  3.000
 CN3  C53   C52  C51   113.63  3.000
 CN3  H53A  C53  H53   106.38  3.000
 CN3  H53A  C53  C54   109.23  3.000
 CN3  H53   C53  C54   109.47  3.000
 CN3  H53A  C53  C52   109.67  3.000
 CN3  H53   C53  C52   109.89  3.000
 CN3  C54   C53  C52   112.03  3.000
 CN3  H54A  C54  H54   106.07  3.000
 CN3  H54A  C54  C55   109.47  3.000
 CN3  H54   C54  C55   109.25  3.000
 CN3  C55   C54  C53   112.66  3.000
 CN3  H54A  C54  C53   109.68  3.000
 CN3  H54   C54  C53   109.50  3.000
 CN3  H55A  C55  H55   106.01  3.000
 CN3  H55A  C55  C56   109.27  3.000
 CN3  H55   C55  C56   109.45  3.000
 CN3  C56   C55  C54   113.33  3.000
 CN3  H55A  C55  C54   109.20  3.000
 CN3  H55   C55  C54   109.32  3.000
 CN3  H56A  C56  H56   106.03  3.000
 CN3  H56A  C56  C57   109.41  3.000
 CN3  H56   C56  C57   109.26  3.000
 CN3  H56A  C56  C55   109.47  3.000
 CN3  H56   C56  C55   109.34  3.000
 CN3  C57   C56  C55   113.09  3.000
 CN3  H57A  C57  H57   105.96  3.000
 CN3  H57A  C57  C58   109.21  3.000
 CN3  H57   C57  C58   109.35  3.000
 CN3  C58   C57  C56   113.44  3.000
 CN3  H57A  C57  C56   109.28  3.000
 CN3  H57   C57  C56   109.33  3.000
 CN3  H58A  C58  H58   106.04  3.000
 CN3  H58A  C58  C59   109.66  3.000
 CN3  H58   C58  C59   109.59  3.000
 CN3  H58A  C58  C57   109.37  3.000
 CN3  H58   C58  C57   109.26  3.000
 CN3  C59   C58  C57   112.71  3.000
 CN3  H59B  C59  H59A  107.54  3.000
 CN3  H59B  C59  H59   107.58  3.000
 CN3  H59A  C59  H59   107.66  3.000
 CN3  H59B  C59  C58   111.03  3.000
 CN3  H59A  C59  C58   111.08  3.000
 CN3  H59   C59  C58   111.76  3.000
 CN3  HAA   CA   HA    107.20  3.000
 CN3  HAA   CA   CB    109.79  3.000
 CN3  HA    CA   CB    108.84  3.000
 CN3  CB    CA   O3'   109.03  3.000
 CN3  HAA   CA   O3'   110.91  3.000
 CN3  HA    CA   O3'   111.04  3.000
 CN3  HB    CB   CC    108.27  3.000
 CN3  CC    CB   OA    112.41  3.000
 CN3  HB    CB   OA    105.75  3.000
 CN3  CC    CB   CA    109.40  3.000
 CN3  HB    CB   CA    108.28  3.000
 CN3  OA    CB   CA    112.51  3.000
 CN3  HOA   OA   CB    108.63  3.000
 CN3  HCA   CC   HC    106.93  3.000
 CN3  HCA   CC   CB    109.32  3.000
 CN3  HC    CC   CB    109.17  3.000
 CN3  HCA   CC   O13   110.84  3.000
 CN3  HC    CC   O13   111.65  3.000
 CN3  CB    CC   O13   108.88  3.000
 CN3  CA    O3'  P'    117.35  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
 CN3  Var_01  C2   C1   O11  P     165.50  30.0  3
 CN3  Var_02  CB   CC   O13  P    -165.97  30.0  3
 CN3  Var_03  O22  C21  O21  C2      4.50  30.0  3
 CN3  Var_04  O32  C31  O31  C3     -0.91  30.0  2
 CN3  Var_05  C33  C32  C31  O31   172.04  30.0  3
 CN3  Var_06  C23  C22  C21  O21  -172.07  30.0  3
 CN3  Var_07  C24  C23  C22  C21   179.60  30.0  3
 CN3  Var_08  CB   CA   O3'  P'   -179.03  30.0  3
 CN3  Var_09  C2'  C1'  O1'  P'   -165.50  30.0  3
 CN3  Var_10  O52  C51  O51  C2'    -3.53  30.0  3
 CN3  Var_11  O42  C41  O41  C3'    -2.96  30.0  2
 CN3  Var_12  C43  C42  C41  O41   177.05  30.0  3
 CN3  Var_13  C44  C43  C42  C41   176.60  30.0  2
 CN3  Var_14  C45  C44  C43  C42   179.50  30.0  1
 CN3  Var_15  C46  C45  C44  C43   177.56  30.0  2
 CN3  Var_16  C47  C46  C45  C44   179.61  30.0  3
 CN3  Var_17  C48  C47  C46  C45   178.57  30.0  1
 CN3  Var_18  C49  C48  C47  C46   179.69  30.0  3
 CN3  Var_19  C4A  C49  C48  C47   179.23  30.0  3
 CN3  Var_20  C4B  C4A  C49  C48   179.76  30.0  1
 CN3  Var_21  C53  C52  C51  O51  -176.44  30.0  3
 CN3  Var_22  C54  C53  C52  C51   177.72  30.0  3
 CN3  Var_23  C55  C54  C53  C52  -178.92  30.0  3
 CN3  Var_24  C56  C55  C54  C53   178.89  30.0  1
 CN3  Var_25  C57  C56  C55  C54  -179.40  30.0  1
 CN3  Var_26  C58  C57  C56  C55   179.13  30.0  3
 CN3  Var_27  C59  C58  C57  C56  -179.80  30.0  1
 CN3  Var_28  H3   C3   O31  C31    57.58  30.0  1
 CN3  Var_29  H33  C33  C32  C31   -61.00  30.0  3
 CN3  Var_30  H24  C24  C23  C22  -179.23  30.0  3
 CN3  Var_31  H3'  C3'  O41  C41    63.67  30.0  2
 CN3  Var_32  H4B  C4B  C4A  C49   -60.09  30.0  3
 CN3  Var_33  H59  C59  C58  C57   179.52  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
 CN3  chir_02  C2   C1   C3   O21  negativ
 CN3  chir_04  C2'  C1'  O51  C3'  positiv
 CN3  chir_05  CB   CA   OA   CC   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
 CN3  plan-1  O31  0.020
 CN3  plan-1  O32  0.020
 CN3  plan-1  C31  0.020
 CN3  plan-1  C32  0.020
 CN3  plan-2  O21  0.020
 CN3  plan-2  O22  0.020
 CN3  plan-2  C21  0.020
 CN3  plan-2  C22  0.020
 CN3  plan-3  O41  0.020
 CN3  plan-3  O42  0.020
 CN3  plan-3  C41  0.020
 CN3  plan-3  C42  0.020
 CN3  plan-4  O51  0.020
 CN3  plan-4  O52  0.020
 CN3  plan-4  C51  0.020
 CN3  plan-4  C52  0.020

