# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 04:17:25 2021
#   Inital geometry file: a 156 line input string
#   Ligand name: 5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[C@H](O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 ZZ9  ZZ9  5'-O-[(S)-hydroxy{[(1R)-1-hydroxyundecyl]oxy}phosphoryl]adenosine  ligand  71  35  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZ9
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
 ZZ9  CAA   C  CH3   0  -0.662   5.4974  55.8287  60.9982
 ZZ9  CAJ   C  CH2   0  -0.418   5.1135  55.4407  62.4196
 ZZ9  CAK   C  CH2   0  -0.405   4.0709  54.3304  62.4729
 ZZ9  CAL   C  CH2   0  -0.411   3.6606  53.9531  63.8908
 ZZ9  CAM   C  CH2   0  -0.415   2.6670  52.7988  63.9462
 ZZ9  CAN   C  CH2   0  -0.409   2.1819  52.4940  65.3574
 ZZ9  CAO   C  CH2   0  -0.429   1.3160  51.2427  65.4378
 ZZ9  CAP   C  CH2   0  -0.424   0.7220  50.9836  66.8204
 ZZ9  CAQ   C  CH2   0  -0.430  -0.3742  51.9664  67.2181
 ZZ9  CAR   C  CH2   0  -0.467  -0.9389  51.6610  68.6007
 ZZ9  CAZ   C  CH1   0   0.270  -2.1529  52.4989  68.9301
 ZZ9  OAC   O  OH1   0  -0.657  -1.8313  53.8314  68.9701
 ZZ9  OAX   O  O2    0  -0.605  -2.6259  52.0881  70.2406
 ZZ9  PBI   P  P     0   1.455  -4.1674  51.7676  70.4933
 ZZ9  OAG   O  OH1   0  -0.719  -4.1897  51.4514  72.0511
 ZZ9  OAD   O  O     0  -0.707  -4.7585  50.7754  69.5721
 ZZ9  O5'   O  O2    0  -0.591  -4.8956  53.1918  70.5113
 ZZ9  C5'   C  CH2   0  -0.175  -5.9451  53.5319  69.6068
 ZZ9  C4'   C  CH1   0  -0.008  -5.6343  54.8499  68.9411
 ZZ9  O4'   O  O2    0  -0.524  -4.4036  54.7433  68.2357
 ZZ9  C3'   C  CH1   0  -0.026  -6.6674  55.2203  67.8684
 ZZ9  O3'   O  OH1   0  -0.647  -7.7692  55.9238  68.3473
 ZZ9  C2'   C  CH1   0  -0.049  -5.8401  56.0647  66.8905
 ZZ9  O2'   O  OH1   0  -0.645  -5.8117  57.4221  67.2181
 ZZ9  C1'   C  CH1   0   0.149  -4.4439  55.4204  66.9951
 ZZ9  N9    N  NR5   0  -0.536  -4.1067  54.4940  65.9462
 ZZ9  C8    C  CR15  0   0.107  -4.8329  53.4315  65.4702
 ZZ9  N7    N  N     0  -0.441  -4.1959  52.7247  64.5880
 ZZ9  C5    C  CR56  0   0.000  -2.9751  53.3398  64.4707
 ZZ9  C4    C  CR56  0   0.499  -2.8948  54.4370  65.3109
 ZZ9  N3    N  N     0  -0.457  -1.8566  55.2541  65.4520
 ZZ9  C2    C  CR16  0   0.048  -0.8529  54.9076  64.6633
 ZZ9  N1    N  N     0  -0.459  -0.7896  53.8943  63.8064
 ZZ9  C6    C  CR6   0   0.471  -1.8379  53.0734  63.6855
 ZZ9  N6    N  NH2   0  -0.822  -1.7656  52.0453  62.8398
 ZZ9  HAA   H  HCH3  0   0.215   5.9048  54.9761  60.4514
 ZZ9  HAAA  H  HCH3  0   0.215   4.6319  56.1917  60.4404
 ZZ9  HAAB  H  HCH3  0   0.225   6.2504  56.6175  60.9864
 ZZ9  HAJ   H  HCH2  0   0.209   6.0068  55.1231  62.9665
 ZZ9  HAJA  H  HCH2  0   0.209   4.7332  56.3205  62.9481
 ZZ9  HAK   H  HCH2  0   0.204   3.1829  54.6405  61.9105
 ZZ9  HAKA  H  HCH2  0   0.204   4.4607  53.4452  61.9578
 ZZ9  HAL   H  HCH2  0   0.203   4.5523  53.6889  64.4709
 ZZ9  HALA  H  HCH2  0   0.203   3.2268  54.8298  64.3849
 ZZ9  HAM   H  HCH2  0   0.219   1.7983  53.0331  63.3233
 ZZ9  HAMA  H  HCH2  0   0.198   3.1306  51.9050  63.5135
 ZZ9  HAN   H  HCH2  0   0.201   3.0410  52.3761  66.0286
 ZZ9  HANA  H  HCH2  0   0.211   1.6246  53.3591  65.7285
 ZZ9  HAO   H  HCH2  0   0.213   0.5068  51.3093  64.7024
 ZZ9  HAOA  H  HCH2  0   0.214   1.9209  50.3791  65.1437
 ZZ9  HAP   H  HCH2  0   0.218   0.3096  49.9700  66.8488
 ZZ9  HAPA  H  HCH2  0   0.208   1.5217  51.0044  67.5699
 ZZ9  HAQ   H  HCH2  0   0.228   0.0036  52.9907  67.1940
 ZZ9  HAQA  H  HCH2  0   0.212  -1.1790  51.9245  66.4740
 ZZ9  HAR   H  HCH2  0   0.234  -1.2343  50.6094  68.6499
 ZZ9  HARA  H  HCH2  0   0.237  -0.1703  51.8111  69.3658
 ZZ9  HAZ   H  HCH1  0   0.199  -2.9433  52.2976  68.1932
 ZZ9  H5'   H  HCH2  0   0.240  -6.0813  52.7526  68.8534
 ZZ9  H5'A  H  HCH2  0   0.260  -6.8761  53.6217  70.1704
 ZZ9  H4'   H  HCH1  0   0.265  -5.5641  55.6455  69.6939
 ZZ9  H3'   H  HCH1  0   0.244  -6.9765  54.3027  67.3498
 ZZ9  HO3'  H  HOH1  0   0.467  -8.4241  55.2962  68.6669
 ZZ9  H2'   H  HCH1  0   0.292  -6.2232  56.0040  65.8706
 ZZ9  HO2'  H  HOH1  0   0.458  -5.6139  57.5460  68.1533
 ZZ9  H1'   H  HCH1  0   0.292  -3.6756  56.1961  66.9669
 ZZ9  H8    H  HCR5  0   0.298  -5.8403  53.2287  65.8012
 ZZ9  H2    H  HCR6  0   0.251   0.0344  55.5290  64.7160
 ZZ9  HN6   H  HNH2  0   0.405  -0.9349  51.8998  62.2923
 ZZ9  HN6A  H  HNH2  0   0.411  -2.5440  51.4252  62.7021
 ZZ9  H35   H  HOH1  0   0.471  -2.6406  54.3477  68.8361
 ZZ9  H36   H  HOH1  0   0.505  -3.8300  50.5871  72.2926

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
 ZZ9  CAA  CAJ   single    1.523  0.020  1.523
 ZZ9  CAA  HAA   single    0.970  0.020  1.090
 ZZ9  CAA  HAAA  single    0.970  0.020  1.090
 ZZ9  CAA  HAAB  single    0.970  0.020  1.090
 ZZ9  CAJ  CAK   single    1.524  0.020  1.524
 ZZ9  CAJ  HAJ   single    0.970  0.020  1.090
 ZZ9  CAJ  HAJA  single    0.970  0.020  1.090
 ZZ9  CAK  CAL   single    1.524  0.020  1.524
 ZZ9  CAK  HAK   single    0.970  0.020  1.090
 ZZ9  CAK  HAKA  single    0.970  0.020  1.090
 ZZ9  CAL  CAM   single    1.524  0.020  1.524
 ZZ9  CAL  HAL   single    0.970  0.020  1.090
 ZZ9  CAL  HALA  single    0.970  0.020  1.090
 ZZ9  CAM  CAN   single    1.523  0.020  1.523
 ZZ9  CAM  HAM   single    0.970  0.020  1.090
 ZZ9  CAM  HAMA  single    0.970  0.020  1.090
 ZZ9  CAN  CAO   single    1.524  0.020  1.524
 ZZ9  CAN  HAN   single    0.970  0.020  1.090
 ZZ9  CAN  HANA  single    0.970  0.020  1.090
 ZZ9  CAO  CAP   single    1.527  0.020  1.527
 ZZ9  CAO  HAO   single    0.970  0.020  1.090
 ZZ9  CAO  HAOA  single    0.970  0.020  1.090
 ZZ9  CAP  CAQ   single    1.525  0.020  1.525
 ZZ9  CAP  HAP   single    0.970  0.020  1.090
 ZZ9  CAP  HAPA  single    0.970  0.020  1.090
 ZZ9  CAQ  CAR   single    1.524  0.020  1.524
 ZZ9  CAQ  HAQ   single    0.970  0.020  1.090
 ZZ9  CAQ  HAQA  single    0.970  0.020  1.090
 ZZ9  CAR  CAZ   single    1.511  0.020  1.511
 ZZ9  CAR  HAR   single    0.970  0.020  1.090
 ZZ9  CAR  HARA  single    0.970  0.020  1.090
 ZZ9  CAZ  OAC   single    1.371  0.020  1.371
 ZZ9  CAZ  OAX   single    1.453  0.020  1.453
 ZZ9  CAZ  HAZ   single    0.970  0.020  1.090
 ZZ9  OAX  PBI   single    1.595  0.020  1.595
 ZZ9  PBI  OAG   single    1.590  0.020  1.590
 ZZ9  PBI  OAD   double    1.477  0.020  1.477
 ZZ9  PBI  O5'   single    1.600  0.020  1.600
 ZZ9  O5'  C5'   single    1.427  0.020  1.427
 ZZ9  C5'  C4'   single    1.509  0.020  1.509
 ZZ9  C5'  H5'   single    0.970  0.020  1.090
 ZZ9  C5'  H5'A  single    0.970  0.020  1.090
 ZZ9  C4'  O4'   single    1.423  0.020  1.423
 ZZ9  C4'  C3'   single    1.535  0.020  1.535
 ZZ9  C4'  H4'   single    0.970  0.020  1.090
 ZZ9  O4'  C1'   single    1.414  0.020  1.414
 ZZ9  C3'  O3'   single    1.392  0.020  1.392
 ZZ9  C3'  C2'   single    1.534  0.020  1.534
 ZZ9  C3'  H3'   single    0.970  0.020  1.090
 ZZ9  O3'  HO3'  single    0.850  0.020  0.980
 ZZ9  C2'  O2'   single    1.397  0.020  1.397
 ZZ9  C2'  C1'   single    1.541  0.020  1.541
 ZZ9  C2'  H2'   single    0.970  0.020  1.090
 ZZ9  O2'  HO2'  single    0.850  0.020  0.980
 ZZ9  C1'  N9    single    1.439  0.020  1.439
 ZZ9  C1'  H1'   single    0.970  0.020  1.090
 ZZ9  N9   C8    aromatic  1.372  0.020  1.372
 ZZ9  N9   C4    aromatic  1.370  0.020  1.370
 ZZ9  C8   N7    aromatic  1.298  0.020  1.298
 ZZ9  C8   H8    single    0.930  0.020  1.080
 ZZ9  N7   C5    aromatic  1.372  0.020  1.372
 ZZ9  C5   C4    aromatic  1.384  0.020  1.384
 ZZ9  C5   C6    aromatic  1.407  0.020  1.407
 ZZ9  C4   N3    aromatic  1.329  0.020  1.329
 ZZ9  N3   C2    aromatic  1.323  0.020  1.323
 ZZ9  C2   N1    aromatic  1.329  0.020  1.329
 ZZ9  C2   H2    single    0.930  0.020  1.080
 ZZ9  N1   C6    aromatic  1.337  0.020  1.337
 ZZ9  C6   N6    single    1.333  0.020  1.333
 ZZ9  N6   HN6   single    0.860  0.020  1.020
 ZZ9  N6   HN6A  single    0.860  0.020  1.020
 ZZ9  OAC  H35   single    0.850  0.020  0.980
 ZZ9  OAG  H36   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
 ZZ9  HAAB  CAA  HAAA  107.54  3.000
 ZZ9  HAAB  CAA  HAA   107.57  3.000
 ZZ9  HAAA  CAA  HAA   107.44  3.000
 ZZ9  HAAB  CAA  CAJ   111.62  3.000
 ZZ9  HAAA  CAA  CAJ   111.21  3.000
 ZZ9  HAA   CAA  CAJ   111.26  3.000
 ZZ9  HAJA  CAJ  HAJ   106.00  3.000
 ZZ9  HAJA  CAJ  CAK   109.33  3.000
 ZZ9  HAJ   CAJ  CAK   109.23  3.000
 ZZ9  HAJA  CAJ  CAA   109.48  3.000
 ZZ9  HAJ   CAJ  CAA   109.55  3.000
 ZZ9  CAK   CAJ  CAA   113.00  3.000
 ZZ9  HAKA  CAK  HAK   106.00  3.000
 ZZ9  HAKA  CAK  CAL   109.46  3.000
 ZZ9  HAK   CAK  CAL   109.24  3.000
 ZZ9  HAKA  CAK  CAJ   109.19  3.000
 ZZ9  HAK   CAK  CAJ   109.28  3.000
 ZZ9  CAL   CAK  CAJ   113.40  3.000
 ZZ9  HALA  CAL  HAL   106.04  3.000
 ZZ9  HALA  CAL  CAM   109.35  3.000
 ZZ9  HAL   CAL  CAM   109.19  3.000
 ZZ9  HALA  CAL  CAK   109.15  3.000
 ZZ9  HAL   CAL  CAK   109.46  3.000
 ZZ9  CAM   CAL  CAK   113.39  3.000
 ZZ9  HAMA  CAM  HAM   106.60  3.000
 ZZ9  HAMA  CAM  CAN   109.71  3.000
 ZZ9  HAM   CAM  CAN   108.51  3.000
 ZZ9  HAMA  CAM  CAL   109.12  3.000
 ZZ9  HAM   CAM  CAL   109.56  3.000
 ZZ9  CAN   CAM  CAL   113.14  3.000
 ZZ9  HANA  CAN  HAN   106.05  3.000
 ZZ9  HANA  CAN  CAO   110.00  3.000
 ZZ9  HAN   CAN  CAO   108.94  3.000
 ZZ9  HANA  CAN  CAM   108.56  3.000
 ZZ9  HAN   CAN  CAM   109.82  3.000
 ZZ9  CAO   CAN  CAM   113.22  3.000
 ZZ9  HAOA  CAO  HAO   106.01  3.000
 ZZ9  HAOA  CAO  CAP   108.92  3.000
 ZZ9  HAO   CAO  CAP   109.31  3.000
 ZZ9  HAOA  CAO  CAN   108.65  3.000
 ZZ9  HAO   CAO  CAN   109.54  3.000
 ZZ9  CAP   CAO  CAN   114.09  3.000
 ZZ9  HAPA  CAP  HAP   105.94  3.000
 ZZ9  HAPA  CAP  CAQ   109.50  3.000
 ZZ9  HAP   CAP  CAQ   108.61  3.000
 ZZ9  HAPA  CAP  CAO   109.39  3.000
 ZZ9  HAP   CAP  CAO   109.10  3.000
 ZZ9  CAQ   CAP  CAO   113.98  3.000
 ZZ9  HAQA  CAQ  HAQ   105.94  3.000
 ZZ9  HAQA  CAQ  CAR   109.62  3.000
 ZZ9  HAQ   CAQ  CAR   109.64  3.000
 ZZ9  HAQA  CAQ  CAP   109.02  3.000
 ZZ9  HAQ   CAQ  CAP   110.49  3.000
 ZZ9  CAR   CAQ  CAP   111.94  3.000
 ZZ9  HARA  CAR  HAR   106.86  3.000
 ZZ9  HARA  CAR  CAZ   109.61  3.000
 ZZ9  HAR   CAR  CAZ   107.84  3.000
 ZZ9  HARA  CAR  CAQ   110.26  3.000
 ZZ9  HAR   CAR  CAQ   109.49  3.000
 ZZ9  CAZ   CAR  CAQ   112.59  3.000
 ZZ9  HAZ   CAZ  OAX   108.60  3.000
 ZZ9  HAZ   CAZ  OAC   111.48  3.000
 ZZ9  OAX   CAZ  OAC   108.96  3.000
 ZZ9  HAZ   CAZ  CAR   109.26  3.000
 ZZ9  OAX   CAZ  CAR   107.54  3.000
 ZZ9  OAC   CAZ  CAR   110.89  3.000
 ZZ9  H35   OAC  CAZ   108.53  3.000
 ZZ9  PBI   OAX  CAZ   120.97  3.000
 ZZ9  O5'   PBI  OAD   115.01  3.000
 ZZ9  O5'   PBI  OAG    99.19  3.000
 ZZ9  OAD   PBI  OAG   118.15  3.000
 ZZ9  O5'   PBI  OAX   105.24  3.000
 ZZ9  OAD   PBI  OAX   115.02  3.000
 ZZ9  OAG   PBI  OAX   102.06  3.000
 ZZ9  H36   OAG  PBI   114.67  3.000
 ZZ9  C5'   O5'  PBI   122.68  3.000
 ZZ9  H5'A  C5'  H5'   107.96  3.000
 ZZ9  H5'A  C5'  C4'   109.36  3.000
 ZZ9  H5'   C5'  C4'   110.15  3.000
 ZZ9  H5'A  C5'  O5'   108.64  3.000
 ZZ9  H5'   C5'  O5'   111.03  3.000
 ZZ9  C4'   C5'  O5'   109.66  3.000
 ZZ9  H4'   C4'  C3'   110.34  3.000
 ZZ9  H4'   C4'  O4'   109.82  3.000
 ZZ9  C3'   C4'  O4'   104.71  3.000
 ZZ9  H4'   C4'  C5'   110.10  3.000
 ZZ9  C3'   C4'  C5'   112.37  3.000
 ZZ9  O4'   C4'  C5'   109.36  3.000
 ZZ9  C1'   O4'  C4'   112.00  3.000
 ZZ9  H3'   C3'  C2'   108.09  3.000
 ZZ9  H3'   C3'  O3'   111.21  3.000
 ZZ9  C2'   C3'  O3'   111.59  3.000
 ZZ9  H3'   C3'  C4'   108.53  3.000
 ZZ9  C2'   C3'  C4'   102.44  3.000
 ZZ9  O3'   C3'  C4'   114.48  3.000
 ZZ9  HO3'  O3'  C3'   108.88  3.000
 ZZ9  H2'   C2'  C1'   110.99  3.000
 ZZ9  H2'   C2'  O2'   106.29  3.000
 ZZ9  C1'   C2'  O2'   111.84  3.000
 ZZ9  H2'   C2'  C3'   112.08  3.000
 ZZ9  C1'   C2'  C3'   102.43  3.000
 ZZ9  O2'   C2'  C3'   113.35  3.000
 ZZ9  HO2'  O2'  C2'   110.90  3.000
 ZZ9  H1'   C1'  N9    105.87  3.000
 ZZ9  H1'   C1'  C2'   109.79  3.000
 ZZ9  N9    C1'  C2'   115.58  3.000
 ZZ9  H1'   C1'  O4'   110.05  3.000
 ZZ9  N9    C1'  O4'   108.93  3.000
 ZZ9  C2'   C1'  O4'   106.59  3.000
 ZZ9  C4    N9   C8    105.97  3.000
 ZZ9  C4    N9   C1'   124.89  3.000
 ZZ9  C8    N9   C1'   128.84  3.000
 ZZ9  H8    C8   N7    124.35  3.000
 ZZ9  H8    C8   N9    122.20  3.000
 ZZ9  N7    C8   N9    113.44  3.000
 ZZ9  C5    N7   C8    104.52  3.000
 ZZ9  C6    C5   C4    116.22  3.000
 ZZ9  C6    C5   N7    132.99  3.000
 ZZ9  C4    C5   N7    110.79  3.000
 ZZ9  N3    C4   C5    126.67  3.000
 ZZ9  N3    C4   N9    128.07  3.000
 ZZ9  C5    C4   N9    105.26  3.000
 ZZ9  C2    N3   C4    111.63  3.000
 ZZ9  H2    C2   N1    115.43  3.000
 ZZ9  H2    C2   N3    116.22  3.000
 ZZ9  N1    C2   N3    128.36  3.000
 ZZ9  C6    N1   C2    119.29  3.000
 ZZ9  N6    C6   N1    119.23  3.000
 ZZ9  N6    C6   C5    122.93  3.000
 ZZ9  N1    C6   C5    117.83  3.000
 ZZ9  HN6A  N6   HN6   118.43  3.000
 ZZ9  HN6A  N6   C6    121.39  3.000
 ZZ9  HN6   N6   C6    120.12  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
 ZZ9  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 ZZ9  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 ZZ9  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 ZZ9  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 ZZ9  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 ZZ9  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 ZZ9  CONST_07  C4    C5   N7   C8      0.00   0.0  0
 ZZ9  CONST_08  C6    C5   N7   C8    180.00   0.0  0
 ZZ9  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 ZZ9  CONST_10  N3    C4   C5   N7    180.00   0.0  0
 ZZ9  CONST_11  N1    C6   C5   N7    180.00   0.0  0
 ZZ9  CONST_12  C2    N3   C4   C5      0.00   0.0  0
 ZZ9  CONST_13  C2    N1   C6   C5      0.00   0.0  0
 ZZ9  CONST_14  N1    C6   C5   C4      0.00   0.0  0
 ZZ9  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 ZZ9  CONST_16  C6    C5   C4   N3      0.00   0.0  0
 ZZ9  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 ZZ9  CONST_18  N7    C8   N9   C1'   180.00   0.0  0
 ZZ9  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 ZZ9  CONST_20  N3    C4   N9   C1'     0.00   0.0  0
 ZZ9  CONST_21  N6    C6   C5   N7      0.00   0.0  0
 ZZ9  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 ZZ9  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 ZZ9  CONST_24  H8    C8   N9   C1'     0.00   0.0  0
 ZZ9  CONST_25  H2    C2   N3   C4    180.00   0.0  0
 ZZ9  CONST_26  HN6   N6   C6   C5    180.00   0.0  0
 ZZ9  CONST_27  HN6A  N6   C6   C5      0.00   0.0  0
 ZZ9  Var_01    C4'   C5'  O5'  PBI  -128.86  30.0  3
 ZZ9  Var_02    CAL   CAK  CAJ  CAA  -178.91  30.0  3
 ZZ9  Var_03    CAM   CAL  CAK  CAJ  -177.31  30.0  3
 ZZ9  Var_04    CAN   CAM  CAL  CAK  -175.73  30.0  3
 ZZ9  Var_05    CAO   CAN  CAM  CAL  -173.36  30.0  3
 ZZ9  Var_06    CAP   CAO  CAN  CAM  -175.11  30.0  3
 ZZ9  Var_07    CAQ   CAP  CAO  CAN    70.90  30.0  3
 ZZ9  Var_08    CAR   CAQ  CAP  CAO   179.69  30.0  3
 ZZ9  Var_09    CAZ   CAR  CAQ  CAP  -171.94  30.0  3
 ZZ9  Var_10    OAG   PBI  OAX  CAZ  -177.09  30.0  3
 ZZ9  Var_11    HAA   CAA  CAJ  CAK   -59.31  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
 ZZ9  chir_01  CAZ  CAR  OAC  OAX  positiv
 ZZ9  chir_03  C4'  C5'  O4'  C3'  negativ
 ZZ9  chir_04  C3'  O3'  C4'  C2'  positiv
 ZZ9  chir_05  C2'  O2'  C3'  C1'  positiv
 ZZ9  chir_06  C1'  O4'  N9   C2'  negativ
 ZZ9  chir_07  PBI  OAG  OAD  O5'  both

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
 ZZ9  plan-1  C1'   0.020
 ZZ9  plan-1  N9    0.020
 ZZ9  plan-1  C8    0.020
 ZZ9  plan-1  N7    0.020
 ZZ9  plan-1  C5    0.020
 ZZ9  plan-1  C4    0.020
 ZZ9  plan-1  N3    0.020
 ZZ9  plan-1  C2    0.020
 ZZ9  plan-1  N1    0.020
 ZZ9  plan-1  C6    0.020
 ZZ9  plan-1  N6    0.020
 ZZ9  plan-1  H8    0.020
 ZZ9  plan-1  H2    0.020
 ZZ9  plan-2  C6    0.020
 ZZ9  plan-2  N6    0.020
 ZZ9  plan-2  HN6   0.020
 ZZ9  plan-2  HN6A  0.020

