# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:30:28 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCC(=O)OCCCO[P@@](O)(=O)OC[C@@H](O)CO[P@@](O)(=O)OCCCOC(C)=O
#
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
 CN5  CN5  '(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate'  ligand  91  41  .  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_CN5
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
 CN5  P     P  P      0   1.335    2.7680  -4.0767   0.0158
 CN5  O11   O  O2     0  -0.617    1.4159  -3.1659   0.2131
 CN5  O12   O  OP    -1  -0.796    2.9715  -4.9650   1.2048
 CN5  O13   O  O2     0  -0.615    3.7618  -2.7733   0.1013
 CN5  O14   O  O      0  -0.802    2.8035  -4.6634  -1.3628
 CN5  C1    C  CH2    0  -0.139    0.1672  -3.8279   0.1381
 CN5  C2    C  CH2    0  -0.506   -0.9366  -2.7874   0.1806
 CN5  C3    C  CH2    0  -0.169   -2.2949  -3.4496   0.0759
 CN5  O31   O  O2     0  -0.463   -3.2840  -2.4183   0.1609
 CN5  O32   O  O      0  -0.453   -4.9286  -3.8961  -0.1388
 CN5  C31   C  C      0   0.603   -4.5630  -2.7641   0.0583
 CN5  C32   C  CH2    0  -0.583   -5.4681  -1.5766   0.2430
 CN5  C33   C  CH2    0  -0.417   -6.9259  -1.8505  -0.0886
 CN5  C34   C  CH2    0  -0.416   -7.8005  -0.6330   0.1837
 CN5  C35   C  CH2    0  -0.413   -9.2688  -0.8638  -0.1465
 CN5  C36   C  CH2    0  -0.412  -10.1432   0.3470   0.1542
 CN5  C37   C  CH2    0  -0.412  -11.6143   0.1288  -0.1740
 CN5  C38   C  CH2    0  -0.412  -12.4843   1.3393   0.1413
 CN5  C39   C  CH2    0  -0.412  -13.9571   1.1275  -0.1839
 CN5  C3A   C  CH2    0  -0.412  -14.8245   2.3372   0.1410
 CN5  C3B   C  CH2    0  -0.411  -16.2980   2.1278  -0.1830
 CN5  C3C   C  CH2    0  -0.411  -17.1656   3.3360   0.1470
 CN5  C3D   C  CH2    0  -0.406  -18.6392   3.1255  -0.1752
 CN5  C3E   C  CH2    0  -0.418  -19.5097   4.3312   0.1575
 CN5  C3F   C  CH3    0  -0.662  -20.9800   4.1053  -0.1661
 CN5  P'    P  P      0   1.335    9.6192  -0.6137  -0.4710
 CN5  O1'   O  O2     0  -0.617    9.7540   0.9641  -0.0366
 CN5  O2'   O  O      0  -0.800    9.7064  -0.7526  -1.9606
 CN5  O4'   O  OP    -1  -0.799   10.4850  -1.4675   0.4040
 CN5  C1'   C  CH2    0  -0.139   10.9955   1.6018  -0.2715
 CN5  C2'   C  CH2    0  -0.507   10.8499   3.0775   0.0496
 CN5  C3'   C  CH2    0  -0.165   12.1541   3.8064  -0.1986
 CN5  O41   O  O2     0  -0.454   11.9458   5.1847   0.1266
 CN5  O42   O  O      0  -0.456   14.0576   5.6798  -0.3990
 CN5  C41   C  C      0   0.564   12.9674   6.0226  -0.0136
 CN5  C42   C  CH3    0  -0.769   12.5827   7.4223   0.3631
 CN5  CA    C  CH2    0  -0.158    7.3649  -1.9085  -0.2197
 CN5  CB    C  CH1    0  -0.054    5.9138  -1.7418   0.2020
 CN5  OA    O  OH1    0  -0.657    5.7857  -1.4104   1.5632
 CN5  CC    C  CH2    0  -0.156    5.1306  -2.9910  -0.1678
 CN5  H1    H  HCH2   0   0.208    0.0922  -4.4122  -0.7867
 CN5  H1A   H  HCH2   0   0.209    0.0491  -4.5291   0.9725
 CN5  H2    H  HCH2   0   0.241   -0.8713  -2.2223   1.1141
 CN5  H2A   H  HCH2   0   0.241   -0.8053  -2.0830  -0.6447
 CN5  H3    H  HCH2   0   0.234   -2.3924  -3.9876  -0.8706
 CN5  H3A   H  HCH2   0   0.234   -2.4410  -4.1699   0.8855
 CN5  H32   H  HCH2   0   0.275   -5.3733  -1.2554   1.2865
 CN5  H32A  H  HCH2   0   0.269   -5.0856  -0.7431  -0.3527
 CN5  H33   H  HCH2   0   0.224   -7.0197  -2.1402  -1.1390
 CN5  H33A  H  HCH2   0   0.224   -7.2894  -2.6972   0.4993
 CN5  H34   H  HCH2   0   0.212   -7.7063  -0.3495   1.2379
 CN5  H34A  H  HCH2   0   0.212   -7.4289   0.2219  -0.3921
 CN5  H35   H  HCH2   0   0.209   -9.3667  -1.1305  -1.2046
 CN5  H35A  H  HCH2   0   0.208   -9.6378  -1.7274   0.4181
 CN5  H36   H  HCH2   0   0.207  -10.0438   0.6095   1.2134
 CN5  H36A  H  HCH2   0   0.207   -9.7706   1.2121  -0.4059
 CN5  H37   H  HCH2   0   0.206  -11.7164  -0.1262  -1.2347
 CN5  H37A  H  HCH2   0   0.206  -11.9861  -0.7395   0.3818
 CN5  H38   H  HCH2   0   0.206  -12.3806   1.5923   1.2025
 CN5  H38A  H  HCH2   0   0.206  -12.1113   2.2083  -0.4126
 CN5  H39   H  HCH2   0   0.206  -14.0626   0.8794  -1.2460
 CN5  H39A  H  HCH2   0   0.206  -14.3290   0.2562   0.3671
 CN5  H3AA  H  HCH2   0   0.206  -14.7188   2.5837   1.2035
 CN5  H3AB  H  HCH2   0   0.206  -14.4520   3.2092  -0.4085
 CN5  H3B   H  HCH2   0   0.206  -16.4046   1.8837  -1.2459
 CN5  H3BA  H  HCH2   0   0.206  -16.6695   1.2546   0.3652
 CN5  H3C   H  HCH2   0   0.206  -17.0584   3.5796   1.2100
 CN5  H3CA  H  HCH2   0   0.206  -16.7948   4.2097  -0.4009
 CN5  H3D   H  HCH2   0   0.205  -18.7476   2.8833  -1.2384
 CN5  H3DA  H  HCH2   0   0.205  -19.0095   2.2507   0.3715
 CN5  H3E   H  HCH2   0   0.210  -19.4013   4.5728   1.2196
 CN5  H3EA  H  HCH2   0   0.210  -19.1418   5.2050  -0.3895
 CN5  H3F   H  HCH3   0   0.225  -21.5855   4.9787   0.0791
 CN5  H3FA  H  HCH3   0   0.215  -21.1213   3.8908  -1.2271
 CN5  H3FB  H  HCH3   0   0.215  -21.3797   3.2586   0.3952
 CN5  H1'   H  HCH2   0   0.210   11.7827   1.1599   0.3507
 CN5  H1'A  H  HCH2   0   0.208   11.3048   1.4793  -1.3163
 CN5  H2'   H  HCH2   0   0.242   10.0609   3.5087  -0.5718
 CN5  H2'A  H  HCH2   0   0.242   10.5528   3.1964   1.0948
 CN5  H3'   H  HCH2   0   0.234   12.9553   3.3942   0.4202
 CN5  H3'A  H  HCH2   0   0.234   12.4588   3.7121  -1.2442
 CN5  H42   H  HCH3   0   0.261   13.4348   8.0892   0.2699
 CN5  H42A  H  HCH3   0   0.273   11.7791   7.7808  -0.2810
 CN5  H42B  H  HCH3   0   0.272   12.2128   7.4549   1.3881
 CN5  HA    H  HCH2   0   0.213    7.4012  -2.1822  -1.2805
 CN5  HAA   H  HCH2   0   0.208    7.8207  -2.7360   0.3412
 CN5  HB    H  HCH1   0   0.232    5.4926  -0.8955  -0.3515
 CN5  HOA   H  HOH1   0   0.443    6.1480  -2.1312   2.0904
 CN5  HC    H  HCH2   0   0.206    5.5180  -3.8476   0.4012
 CN5  HCA   H  HCH2   0   0.214    5.2877  -3.2138  -1.2290
 CN5  O3'   O  O2     0  -0.614    8.0542  -0.6991   0.0158

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
 CN5  O14  P     deloc   1.499  0.020  1.499
 CN5  O12  P     deloc   1.498  0.020  1.498
 CN5  P    O11   single  1.642  0.020  1.642
 CN5  P    O13   single  1.641  0.020  1.641
 CN5  O11  C1    single  1.415  0.020  1.415
 CN5  O13  CC    single  1.412  0.020  1.412
 CN5  C2   C1    single  1.517  0.020  1.517
 CN5  C1   H1    single  0.970  0.020  1.090
 CN5  C1   H1A   single  0.970  0.020  1.090
 CN5  C2   C3    single  1.515  0.020  1.515
 CN5  C2   H2    single  0.970  0.020  1.090
 CN5  C2   H2A   single  0.970  0.020  1.090
 CN5  O31  C3    single  1.431  0.020  1.431
 CN5  C3   H3    single  0.970  0.020  1.090
 CN5  C3   H3A   single  0.970  0.020  1.090
 CN5  O31  C31   single  1.329  0.020  1.329
 CN5  C31  O32   double  1.206  0.020  1.206
 CN5  C32  C31   single  1.505  0.020  1.505
 CN5  C33  C32   single  1.520  0.020  1.520
 CN5  C32  H32   single  0.970  0.020  1.090
 CN5  C32  H32A  single  0.970  0.020  1.090
 CN5  C33  C34   single  1.524  0.020  1.524
 CN5  C33  H33   single  0.970  0.020  1.090
 CN5  C33  H33A  single  0.970  0.020  1.090
 CN5  C35  C34   single  1.523  0.020  1.523
 CN5  C34  H34   single  0.970  0.020  1.090
 CN5  C34  H34A  single  0.970  0.020  1.090
 CN5  C35  C36   single  1.524  0.020  1.524
 CN5  C35  H35   single  0.970  0.020  1.090
 CN5  C35  H35A  single  0.970  0.020  1.090
 CN5  C37  C36   single  1.523  0.020  1.523
 CN5  C36  H36   single  0.970  0.020  1.090
 CN5  C36  H36A  single  0.970  0.020  1.090
 CN5  C37  C38   single  1.524  0.020  1.524
 CN5  C37  H37   single  0.970  0.020  1.090
 CN5  C37  H37A  single  0.970  0.020  1.090
 CN5  C39  C38   single  1.523  0.020  1.523
 CN5  C38  H38   single  0.970  0.020  1.090
 CN5  C38  H38A  single  0.970  0.020  1.090
 CN5  C39  C3A   single  1.524  0.020  1.524
 CN5  C39  H39   single  0.970  0.020  1.090
 CN5  C39  H39A  single  0.970  0.020  1.090
 CN5  C3B  C3A   single  1.523  0.020  1.523
 CN5  C3A  H3AA  single  0.970  0.020  1.090
 CN5  C3A  H3AB  single  0.970  0.020  1.090
 CN5  C3C  C3B   single  1.524  0.020  1.524
 CN5  C3B  H3B   single  0.970  0.020  1.090
 CN5  C3B  H3BA  single  0.970  0.020  1.090
 CN5  C3D  C3C   single  1.523  0.020  1.523
 CN5  C3C  H3C   single  0.970  0.020  1.090
 CN5  C3C  H3CA  single  0.970  0.020  1.090
 CN5  C3E  C3D   single  1.524  0.020  1.524
 CN5  C3D  H3D   single  0.970  0.020  1.090
 CN5  C3D  H3DA  single  0.970  0.020  1.090
 CN5  C3F  C3E   single  1.522  0.020  1.522
 CN5  C3E  H3E   single  0.970  0.020  1.090
 CN5  C3E  H3EA  single  0.970  0.020  1.090
 CN5  C3F  H3F   single  0.970  0.020  1.090
 CN5  C3F  H3FA  single  0.970  0.020  1.090
 CN5  C3F  H3FB  single  0.970  0.020  1.090
 CN5  O3'  P'    single  1.641  0.020  1.641
 CN5  O1'  P'    single  1.642  0.020  1.642
 CN5  P'   O2'   deloc   1.499  0.020  1.499
 CN5  P'   O4'   deloc   1.498  0.020  1.498
 CN5  C1'  O1'   single  1.415  0.020  1.415
 CN5  CA   O3'   single  1.412  0.020  1.412
 CN5  C2'  C1'   single  1.517  0.020  1.517
 CN5  C1'  H1'   single  0.970  0.020  1.090
 CN5  C1'  H1'A  single  0.970  0.020  1.090
 CN5  C2'  C3'   single  1.515  0.020  1.515
 CN5  C2'  H2'   single  0.970  0.020  1.090
 CN5  C2'  H2'A  single  0.970  0.020  1.090
 CN5  O41  C3'   single  1.431  0.020  1.431
 CN5  C3'  H3'   single  0.970  0.020  1.090
 CN5  C3'  H3'A  single  0.970  0.020  1.090
 CN5  C41  O41   single  1.329  0.020  1.329
 CN5  O42  C41   double  1.206  0.020  1.206
 CN5  C42  C41   single  1.500  0.020  1.500
 CN5  C42  H42   single  0.970  0.020  1.090
 CN5  C42  H42A  single  0.970  0.020  1.090
 CN5  C42  H42B  single  0.970  0.020  1.090
 CN5  CB   CA    single  1.520  0.020  1.520
 CN5  CA   HA    single  0.970  0.020  1.090
 CN5  CA   HAA   single  0.970  0.020  1.090
 CN5  OA   CB    single  1.407  0.020  1.407
 CN5  CC   CB    single  1.520  0.020  1.520
 CN5  CB   HB    single  0.970  0.020  1.090
 CN5  OA   HOA   single  0.850  0.020  0.980
 CN5  CC   HC    single  0.970  0.020  1.090
 CN5  CC   HCA   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
 CN5  O14   P    O13   110.15  3.000
 CN5  O13   P    O12   110.32  3.000
 CN5  O14   P    O12   119.66  3.000
 CN5  O13   P    O11    92.97  3.000
 CN5  O12   P    O11   110.20  3.000
 CN5  O14   P    O11   110.31  3.000
 CN5  C1    O11  P     117.43  3.000
 CN5  CC    O13  P     117.04  3.000
 CN5  H1A   C1   H1    107.08  3.000
 CN5  H1A   C1   C2    109.81  3.000
 CN5  H1    C1   C2    109.84  3.000
 CN5  H1A   C1   O11   110.72  3.000
 CN5  H1    C1   O11   110.75  3.000
 CN5  C2    C1   O11   108.63  3.000
 CN5  H2A   C2   H2    107.73  3.000
 CN5  H2A   C2   C3    109.71  3.000
 CN5  H2    C2   C3    109.78  3.000
 CN5  H2A   C2   C1    109.48  3.000
 CN5  H2    C2   C1    109.57  3.000
 CN5  C3    C2   C1    110.52  3.000
 CN5  H3A   C3   H3    107.76  3.000
 CN5  H3A   C3   O31   109.77  3.000
 CN5  H3    C3   O31   110.15  3.000
 CN5  H3A   C3   C2    110.89  3.000
 CN5  H3    C3   C2    110.79  3.000
 CN5  O31   C3   C2    107.49  3.000
 CN5  C31   O31  C3    118.23  3.000
 CN5  C32   C31  O32   125.36  3.000
 CN5  C32   C31  O31   111.35  3.000
 CN5  O32   C31  O31   123.28  3.000
 CN5  H32A  C32  H32   105.37  3.000
 CN5  H32A  C32  C33   110.74  3.000
 CN5  H32   C32  C33   110.09  3.000
 CN5  H32A  C32  C31   108.92  3.000
 CN5  H32   C32  C31   107.22  3.000
 CN5  C33   C32  C31   114.08  3.000
 CN5  H33A  C33  H33   106.43  3.000
 CN5  H33A  C33  C34   109.39  3.000
 CN5  H33   C33  C34   109.52  3.000
 CN5  H33A  C33  C32   109.96  3.000
 CN5  H33   C33  C32   109.85  3.000
 CN5  C34   C33  C32   111.56  3.000
 CN5  H34A  C34  H34   105.94  3.000
 CN5  H34A  C34  C35   109.34  3.000
 CN5  H34   C34  C35   109.31  3.000
 CN5  H34A  C34  C33   109.57  3.000
 CN5  H34   C34  C33   109.23  3.000
 CN5  C35   C34  C33   113.18  3.000
 CN5  H35A  C35  H35   106.00  3.000
 CN5  H35A  C35  C36   109.35  3.000
 CN5  H35   C35  C36   109.44  3.000
 CN5  H35A  C35  C34   109.42  3.000
 CN5  H35   C35  C34   109.42  3.000
 CN5  C36   C35  C34   112.97  3.000
 CN5  H36A  C36  H36   105.91  3.000
 CN5  H36A  C36  C37   109.35  3.000
 CN5  H36   C36  C37   109.28  3.000
 CN5  H36A  C36  C35   109.35  3.000
 CN5  H36   C36  C35   109.22  3.000
 CN5  C37   C36  C35   113.45  3.000
 CN5  H37A  C37  H37   105.96  3.000
 CN5  H37A  C37  C38   109.32  3.000
 CN5  H37   C37  C38   109.39  3.000
 CN5  H37A  C37  C36   109.39  3.000
 CN5  H37   C37  C36   109.39  3.000
 CN5  C38   C37  C36   113.15  3.000
 CN5  H38A  C38  H38   105.91  3.000
 CN5  H38A  C38  C39   109.35  3.000
 CN5  H38   C38  C39   109.29  3.000
 CN5  H38A  C38  C37   109.34  3.000
 CN5  H38   C38  C37   109.26  3.000
 CN5  C39   C38  C37   113.42  3.000
 CN5  H39A  C39  H39   105.93  3.000
 CN5  H39A  C39  C3A   109.32  3.000
 CN5  H39   C39  C3A   109.37  3.000
 CN5  H39A  C39  C38   109.35  3.000
 CN5  H39   C39  C38   109.36  3.000
 CN5  C3A   C39  C38   113.25  3.000
 CN5  H3AB  C3A  H3AA  105.92  3.000
 CN5  H3AB  C3A  C3B   109.37  3.000
 CN5  H3AA  C3A  C3B   109.30  3.000
 CN5  H3AB  C3A  C39   109.34  3.000
 CN5  H3AA  C3A  C39   109.30  3.000
 CN5  C3B   C3A  C39   113.35  3.000
 CN5  H3BA  C3B  H3B   105.94  3.000
 CN5  H3BA  C3B  C3C   109.30  3.000
 CN5  H3B   C3B  C3C   109.35  3.000
 CN5  H3BA  C3B  C3A   109.34  3.000
 CN5  H3B   C3B  C3A   109.33  3.000
 CN5  C3C   C3B  C3A   113.31  3.000
 CN5  H3CA  C3C  H3C   105.94  3.000
 CN5  H3CA  C3C  C3D   109.38  3.000
 CN5  H3C   C3C  C3D   109.30  3.000
 CN5  H3CA  C3C  C3B   109.34  3.000
 CN5  H3C   C3C  C3B   109.31  3.000
 CN5  C3D   C3C  C3B   113.30  3.000
 CN5  H3DA  C3D  H3D   105.90  3.000
 CN5  H3DA  C3D  C3E   109.25  3.000
 CN5  H3D   C3D  C3E   109.28  3.000
 CN5  H3DA  C3D  C3C   109.37  3.000
 CN5  H3D   C3D  C3C   109.36  3.000
 CN5  C3E   C3D  C3C   113.40  3.000
 CN5  H3EA  C3E  H3E   105.99  3.000
 CN5  H3EA  C3E  C3F   109.68  3.000
 CN5  H3E   C3E  C3F   109.55  3.000
 CN5  H3EA  C3E  C3D   109.30  3.000
 CN5  H3E   C3E  C3D   109.26  3.000
 CN5  C3F   C3E  C3D   112.83  3.000
 CN5  H3FB  C3F  H3FA  107.45  3.000
 CN5  H3FB  C3F  H3F   107.59  3.000
 CN5  H3FA  C3F  H3F   107.70  3.000
 CN5  H3FB  C3F  C3E   111.06  3.000
 CN5  H3FA  C3F  C3E   111.15  3.000
 CN5  H3F   C3F  C3E   111.69  3.000
 CN5  O4'   P'   O3'   110.38  3.000
 CN5  O4'   P'   O2'   119.61  3.000
 CN5  O3'   P'   O2'   110.21  3.000
 CN5  O4'   P'   O1'   110.22  3.000
 CN5  O2'   P'   O1'   110.32  3.000
 CN5  O3'   P'   O1'    92.85  3.000
 CN5  C1'   O1'  P'    117.45  3.000
 CN5  H1'A  C1'  H1'   107.05  3.000
 CN5  H1'A  C1'  C2'   109.72  3.000
 CN5  H1'   C1'  C2'   109.93  3.000
 CN5  H1'A  C1'  O1'   110.81  3.000
 CN5  H1'   C1'  O1'   110.73  3.000
 CN5  C2'   C1'  O1'   108.60  3.000
 CN5  H2'A  C2'  H2'   107.73  3.000
 CN5  H2'A  C2'  C3'   109.78  3.000
 CN5  H2'   C2'  C3'   109.79  3.000
 CN5  H2'A  C2'  C1'   109.53  3.000
 CN5  H2'   C2'  C1'   109.43  3.000
 CN5  C3'   C2'  C1'   110.53  3.000
 CN5  H3'A  C3'  H3'   107.74  3.000
 CN5  H3'A  C3'  O41   109.93  3.000
 CN5  H3'   C3'  O41   109.95  3.000
 CN5  H3'A  C3'  C2'   110.81  3.000
 CN5  H3'   C3'  C2'   110.91  3.000
 CN5  O41   C3'  C2'   107.51  3.000
 CN5  C41   O41  C3'   118.12  3.000
 CN5  C42   C41  O42   125.27  3.000
 CN5  C42   C41  O41   111.40  3.000
 CN5  O42   C41  O41   123.34  3.000
 CN5  H42B  C42  H42A  107.18  3.000
 CN5  H42B  C42  H42   109.18  3.000
 CN5  H42A  C42  H42   109.00  3.000
 CN5  H42B  C42  C41   110.56  3.000
 CN5  H42A  C42  C41   110.33  3.000
 CN5  H42   C42  C41   110.51  3.000
 CN5  HAA   CA   HA    106.99  3.000
 CN5  HAA   CA   CB    109.69  3.000
 CN5  HA    CA   CB    109.11  3.000
 CN5  HAA   CA   O3'   110.95  3.000
 CN5  HA    CA   O3'   111.05  3.000
 CN5  CB    CA   O3'   109.01  3.000
 CN5  HB    CB   CC    108.29  3.000
 CN5  HB    CB   OA    105.78  3.000
 CN5  CC    CB   OA    112.46  3.000
 CN5  HB    CB   CA    108.15  3.000
 CN5  CC    CB   CA    109.53  3.000
 CN5  OA    CB   CA    112.40  3.000
 CN5  HOA   OA   CB    108.60  3.000
 CN5  HCA   CC   HC    107.00  3.000
 CN5  HCA   CC   CB    109.20  3.000
 CN5  HC    CC   CB    109.45  3.000
 CN5  HCA   CC   O13   110.79  3.000
 CN5  HC    CC   O13   111.31  3.000
 CN5  CB    CC   O13   109.05  3.000
 CN5  CA    O3'  P'    117.43  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
 CN5  Var_01  C2   C1   O11  P    -173.34  30.0  3
 CN5  Var_02  CB   CC   O13  P    -169.91  30.0  3
 CN5  Var_03  C3   C2   C1   O11   178.92  30.0  2
 CN5  Var_04  O31  C3   C2   C1    178.37  30.0  3
 CN5  Var_05  O32  C31  O31  C3     -2.09  30.0  3
 CN5  Var_06  C33  C32  C31  O31   170.36  30.0  1
 CN5  Var_07  C34  C33  C32  C31   177.17  30.0  1
 CN5  Var_08  C35  C34  C33  C32   179.55  30.0  3
 CN5  Var_09  C36  C35  C34  C33   178.83  30.0  1
 CN5  Var_10  C37  C36  C35  C34   179.92  30.0  3
 CN5  Var_11  C38  C37  C36  C35   179.47  30.0  1
 CN5  Var_12  C39  C38  C37  C36  -179.97  30.0  3
 CN5  Var_13  C3A  C39  C38  C37   179.64  30.0  1
 CN5  Var_14  C3B  C3A  C39  C38  -179.98  30.0  3
 CN5  Var_15  C3C  C3B  C3A  C39   179.79  30.0  1
 CN5  Var_16  C3D  C3C  C3B  C3A  -179.92  30.0  2
 CN5  Var_17  C3E  C3D  C3C  C3B   179.84  30.0  1
 CN5  Var_18  C3F  C3E  C3D  C3C  -179.85  30.0  1
 CN5  Var_19  CB   CA   O3'  P'   -175.59  30.0  1
 CN5  Var_20  C2'  C1'  O1'  P'    173.51  30.0  1
 CN5  Var_21  C3'  C2'  C1'  O1'  -179.52  30.0  2
 CN5  Var_22  O41  C3'  C2'  C1'  -179.85  30.0  3
 CN5  Var_23  O42  C41  O41  C3'    -0.05  30.0  1
 CN5  Var_24  H3F  C3F  C3E  C3D   179.99  30.0  3
 CN5  Var_25  H42  C42  C41  O41   178.42  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
 CN5  chir_03  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
 CN5  plan-1  O31  0.020
 CN5  plan-1  O32  0.020
 CN5  plan-1  C31  0.020
 CN5  plan-1  C32  0.020
 CN5  plan-2  O41  0.020
 CN5  plan-2  O42  0.020
 CN5  plan-2  C41  0.020
 CN5  plan-2  C42  0.020

