# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 19:19:45 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
#
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
 AW0  AW0  5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine  ligand  70  36  .  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_AW0
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
 AW0  N1    N  N     0  -0.474  -7.5654   1.9809   2.2880
 AW0  C2    C  CR16  0   0.047  -7.1080   0.8168   2.7407
 AW0  N3    N  N     0  -0.458  -6.2470  -0.0065   2.1681
 AW0  C4    C  CR56  0   0.492  -5.8276   0.4588   0.9943
 AW0  C5    C  CR56  0  -0.011  -6.2071   1.6497   0.3967
 AW0  C6    C  CR6   0   0.461  -7.1333   2.4363   1.1064
 AW0  N6    N  NH2   0  -0.816  -7.5831   3.6072   0.6541
 AW0  N7    N  N     0  -0.447  -5.5749   1.8123  -0.8099
 AW0  C8    C  CR15  0   0.115  -4.8410   0.7484  -0.9351
 AW0  N9    N  NR5   0  -0.542  -4.9490  -0.1171   0.1208
 AW0  CAB   C  CH3   0  -0.644  -0.6258   1.6970   0.0502
 AW0  CAC   C  CH3   0  -0.677  -0.3367   1.4528  -2.4547
 AW0  OAE   O  O     0  -0.525   6.1641  -1.2082  -0.8613
 AW0  OAF   O  OH1   0  -0.671  -3.3179  -4.1293   0.3753
 AW0  OAG   O  OH1   0  -0.654  -5.6181  -3.0343  -0.7089
 AW0  CAI   C  CR16  0  -0.297  10.1915  -0.0814  -0.1340
 AW0  CAJ   C  CR16  0  -0.284   9.9131   1.2987   1.7794
 AW0  CAK   C  CR16  0  -0.295   8.8195  -0.0898  -0.3535
 AW0  CAL   C  CR16  0  -0.334   8.5437   1.2944   1.5835
 AW0  CAN   C  CH2   0  -0.495   2.0558  -0.1326  -0.5527
 AW0  CAO   C  CH2   0  -0.225   3.4426  -0.6213  -0.9421
 AW0  CAP   C  CH2   0  -0.269   0.9860  -0.8793  -1.3382
 AW0  NAU   N  NH1   0  -0.690   4.4531   0.1307  -0.2306
 AW0  NAV   N  NH1   0  -0.787   6.5874   0.6814   0.3616
 AW0  OAW   O  O     0  -0.485  -2.8760  -1.1227   0.4237
 AW0  CAX   C  C     0   0.732   5.7631  -0.2038  -0.2903
 AW0  CAY   C  CR6   0   0.080  10.7708   0.6067   0.9260
 AW0  CBA   C  CR6   0   0.351   7.9724   0.5994   0.5137
 AW0  CBD   C  CH1   0  -0.089  -0.8476   0.8054  -1.1675
 AW0  CBE   C  CR15  0  -0.032  -3.1525  -3.2008  -0.6667
 AW0  CBF   C  CR15  0  -0.057  -4.4096  -2.3472  -0.8396
 AW0  CBG   C  CR15  0   0.017  -2.1292  -2.1526  -0.2399
 AW0  CBH   C  CR15  0   0.218  -4.2500  -1.3604   0.3141
 AW0  H2    H  HCR6  0   0.253  -7.4962   0.5068   3.7048
 AW0  HN6   H  HNH2  0   0.404  -8.2843   4.1117   1.1685
 AW0  HN6A  H  HNH2  0   0.411  -7.3219   3.9487  -0.2542
 AW0  H8    H  HCR5  0   0.288  -4.1977   0.5396  -1.7772
 AW0  HAA   H  HCH3  0   0.243  12.6844   1.5956   0.8788
 AW0  HAAA  H  HCH3  0   0.241  12.5148   0.4301   2.1801
 AW0  HAAB  H  HCH3  0   0.241  12.7563  -0.1254   0.5262
 AW0  HAB   H  HCH3  0   0.215  -1.1316   2.6544  -0.0903
 AW0  HABA  H  HCH3  0   0.227  -1.0408   1.2241   0.9399
 AW0  HABB  H  HCH3  0   0.217   0.4254   1.9121   0.2376
 AW0  HAC   H  HCH3  0   0.221   0.7362   1.6526  -2.4273
 AW0  HACA  H  HCH3  0   0.230  -0.5378   0.8224  -3.3233
 AW0  HACB  H  HCH3  0   0.234  -0.8394   2.4068  -2.6188
 AW0  HOAF  H  HOH1  0   0.448  -4.1890  -4.5322   0.2780
 AW0  HOAG  H  HOH1  0   0.470  -5.8425  -3.4357  -1.5543
 AW0  HAJ   H  HCR6  0   0.247  10.3193   1.8462   2.6222
 AW0  HAK   H  HCR6  0   0.266   8.4266  -0.6281  -1.2009
 AW0  HAL   H  HCR6  0   0.262   7.9058   1.8366   2.2724
 AW0  HAN   H  HCH2  0   0.236   1.8933  -0.2761   0.5185
 AW0  HANA  H  HCH2  0   0.231   1.9982   0.9406  -0.7467
 AW0  HAO   H  HCH2  0   0.234   3.5426  -1.6820  -0.7038
 AW0  HAOA  H  HCH2  0   0.224   3.5722  -0.5253  -2.0261
 AW0  HAP   H  HCH2  0   0.196   1.1677  -0.7344  -2.4155
 AW0  HAPA  H  HCH2  0   0.237   1.1352  -1.9458  -1.1515
 AW0  HNAU  H  HNH1  0   0.395   4.1919   1.0418   0.1108
 AW0  HNAV  H  HNH1  0   0.404   6.1417   1.3934   0.9201
 AW0  HBD   H  HCH1  0   0.220  -1.9308   0.7321  -1.2732
 AW0  HBE   H  HCR5  0   0.247  -2.8618  -3.6918  -1.6047
 AW0  HBF   H  HCR5  0   0.251  -4.3494  -1.8179  -1.7992
 AW0  HBG   H  HCR5  0   0.246  -1.4254  -2.5843   0.4790
 AW0  HBH   H  HCR5  0   0.256  -4.6589  -1.7921   1.2347
 AW0  CAQ   C  CH2   0  -0.315  -1.3278  -1.5786  -1.3991
 AW0  NBI   N  NT    0  -0.421  -0.3808  -0.5693  -0.9552
 AW0  HAI   H  HCR6  0   0.246  10.8244  -0.6289  -0.8229
 AW0  CAA   C  CH3   0  -0.722  12.2571   0.6248   1.1383
 AW0  HAQ   H  HCH2  0   0.246  -0.7995  -2.4154  -1.8629
 AW0  HAQA  H  HCH2  0   0.220  -1.9993  -1.1916  -2.1782

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
 AW0  C6   N1    aromatic  1.338  0.020  1.338
 AW0  N1   C2    aromatic  1.330  0.020  1.330
 AW0  C2   N3    aromatic  1.322  0.020  1.322
 AW0  C2   H2    single    0.930  0.020  1.080
 AW0  C4   N3    aromatic  1.330  0.020  1.330
 AW0  C5   C4    aromatic  1.385  0.020  1.385
 AW0  C4   N9    aromatic  1.366  0.020  1.366
 AW0  C6   C5    aromatic  1.407  0.020  1.407
 AW0  N7   C5    aromatic  1.372  0.020  1.372
 AW0  N6   C6    single    1.333  0.020  1.333
 AW0  N6   HN6   single    0.860  0.020  1.020
 AW0  N6   HN6A  single    0.860  0.020  1.020
 AW0  N7   C8    aromatic  1.298  0.020  1.298
 AW0  C8   N9    aromatic  1.370  0.020  1.370
 AW0  C8   H8    single    0.930  0.020  1.080
 AW0  N9   CBH   single    1.439  0.020  1.439
 AW0  CAY  CAA   single    1.501  0.020  1.501
 AW0  CAA  HAA   single    0.970  0.020  1.090
 AW0  CAA  HAAA  single    0.970  0.020  1.090
 AW0  CAA  HAAB  single    0.970  0.020  1.090
 AW0  CAB  CBD   single    1.525  0.020  1.525
 AW0  CAB  HAB   single    0.970  0.020  1.090
 AW0  CAB  HABA  single    0.970  0.020  1.090
 AW0  CAB  HABB  single    0.970  0.020  1.090
 AW0  CAC  CBD   single    1.529  0.020  1.529
 AW0  CAC  HAC   single    0.970  0.020  1.090
 AW0  CAC  HACA  single    0.970  0.020  1.090
 AW0  CAC  HACB  single    0.970  0.020  1.090
 AW0  OAE  CAX   double    1.223  0.020  1.223
 AW0  OAF  CBE   single    1.405  0.020  1.405
 AW0  OAF  HOAF  single    0.850  0.020  0.980
 AW0  OAG  CBF   single    1.396  0.020  1.396
 AW0  OAG  HOAG  single    0.850  0.020  0.980
 AW0  CAK  CAI   aromatic  1.389  0.020  1.389
 AW0  CAI  CAY   aromatic  1.390  0.020  1.390
 AW0  CAI  HAI   single    0.930  0.020  1.080
 AW0  CAL  CAJ   aromatic  1.383  0.020  1.383
 AW0  CAJ  CAY   aromatic  1.394  0.020  1.394
 AW0  CAJ  HAJ   single    0.930  0.020  1.080
 AW0  CBA  CAK   aromatic  1.394  0.020  1.394
 AW0  CAK  HAK   single    0.930  0.020  1.080
 AW0  CBA  CAL   aromatic  1.398  0.020  1.398
 AW0  CAL  HAL   single    0.930  0.020  1.080
 AW0  CAN  CAP   single    1.523  0.020  1.523
 AW0  CAN  CAO   single    1.521  0.020  1.521
 AW0  CAN  HAN   single    0.970  0.020  1.090
 AW0  CAN  HANA  single    0.970  0.020  1.090
 AW0  CAO  NAU   single    1.447  0.020  1.447
 AW0  CAO  HAO   single    0.970  0.020  1.090
 AW0  CAO  HAOA  single    0.970  0.020  1.090
 AW0  NBI  CAP   single    1.453  0.020  1.453
 AW0  CAP  HAP   single    0.970  0.020  1.090
 AW0  CAP  HAPA  single    0.970  0.020  1.090
 AW0  CBG  CAQ   single    1.522  0.020  1.522
 AW0  CAQ  NBI   single    1.454  0.020  1.454
 AW0  CAQ  HAQ   single    0.970  0.020  1.090
 AW0  CAQ  HAQA  single    0.970  0.020  1.090
 AW0  NAU  CAX   single    1.353  0.020  1.353
 AW0  NAU  HNAU  single    0.860  0.020  1.020
 AW0  CAX  NAV   single    1.374  0.020  1.374
 AW0  NAV  CBA   single    1.396  0.020  1.396
 AW0  NAV  HNAV  single    0.860  0.020  1.020
 AW0  CBH  OAW   single    1.399  0.020  1.399
 AW0  OAW  CBG   single    1.435  0.020  1.435
 AW0  NBI  CBD   single    1.467  0.020  1.467
 AW0  CBD  HBD   single    0.970  0.020  1.090
 AW0  CBF  CBE   single    1.529  0.020  1.529
 AW0  CBE  CBG   single    1.526  0.020  1.526
 AW0  CBE  HBE   single    0.970  0.020  1.090
 AW0  CBF  CBH   single    1.526  0.020  1.526
 AW0  CBF  HBF   single    0.970  0.020  1.090
 AW0  CBG  HBG   single    0.970  0.020  1.090
 AW0  CBH  HBH   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
 AW0  C6    N1   C2    119.16  3.000
 AW0  H2    C2   N3    116.12  3.000
 AW0  H2    C2   N1    115.44  3.000
 AW0  N3    C2   N1    128.44  3.000
 AW0  C4    N3   C2    111.70  3.000
 AW0  N9    C4   C5    105.23  3.000
 AW0  N9    C4   N3    128.27  3.000
 AW0  C5    C4   N3    126.50  3.000
 AW0  N7    C5   C6    132.89  3.000
 AW0  N7    C5   C4    110.79  3.000
 AW0  C6    C5   C4    116.31  3.000
 AW0  N6    C6   C5    122.81  3.000
 AW0  N6    C6   N1    119.30  3.000
 AW0  C5    C6   N1    117.89  3.000
 AW0  HN6A  N6   HN6   118.25  3.000
 AW0  HN6A  N6   C6    121.15  3.000
 AW0  HN6   N6   C6    120.15  3.000
 AW0  C8    N7   C5    104.37  3.000
 AW0  H8    C8   N9    121.73  3.000
 AW0  H8    C8   N7    124.76  3.000
 AW0  N9    C8   N7    113.50  3.000
 AW0  CBH   N9   C8    127.67  3.000
 AW0  CBH   N9   C4    126.20  3.000
 AW0  C8    N9   C4    106.10  3.000
 AW0  HABB  CAB  HABA  108.23  3.000
 AW0  HABB  CAB  HAB   107.22  3.000
 AW0  HABA  CAB  HAB   108.01  3.000
 AW0  HABB  CAB  CBD   113.15  3.000
 AW0  HABA  CAB  CBD   110.04  3.000
 AW0  HAB   CAB  CBD   110.03  3.000
 AW0  HACB  CAC  HACA  107.48  3.000
 AW0  HACB  CAC  HAC   107.26  3.000
 AW0  HACA  CAC  HAC   107.86  3.000
 AW0  HACB  CAC  CBD   110.06  3.000
 AW0  HACA  CAC  CBD   111.33  3.000
 AW0  HAC   CAC  CBD   112.63  3.000
 AW0  HOAF  OAF  CBE   107.90  3.000
 AW0  HOAG  OAG  CBF   108.95  3.000
 AW0  HAI   CAI  CAY   119.43  3.000
 AW0  HAI   CAI  CAK   118.23  3.000
 AW0  CAY   CAI  CAK   122.34  3.000
 AW0  HAJ   CAJ  CAY   119.75  3.000
 AW0  HAJ   CAJ  CAL   118.86  3.000
 AW0  CAY   CAJ  CAL   121.39  3.000
 AW0  HAK   CAK  CBA   120.94  3.000
 AW0  HAK   CAK  CAI   119.15  3.000
 AW0  CBA   CAK  CAI   119.91  3.000
 AW0  HAL   CAL  CBA   119.63  3.000
 AW0  HAL   CAL  CAJ   119.40  3.000
 AW0  CBA   CAL  CAJ   120.97  3.000
 AW0  HANA  CAN  HAN   107.17  3.000
 AW0  HANA  CAN  CAP   110.68  3.000
 AW0  HAN   CAN  CAP   109.68  3.000
 AW0  HANA  CAN  CAO   108.56  3.000
 AW0  HAN   CAN  CAO   110.14  3.000
 AW0  CAP   CAN  CAO   110.54  3.000
 AW0  HAOA  CAO  HAO   106.87  3.000
 AW0  HAOA  CAO  NAU   110.99  3.000
 AW0  HAO   CAO  NAU   109.49  3.000
 AW0  HAOA  CAO  CAN   109.45  3.000
 AW0  HAO   CAO  CAN   109.87  3.000
 AW0  NAU   CAO  CAN   110.12  3.000
 AW0  HAPA  CAP  HAP   105.83  3.000
 AW0  HAPA  CAP  NBI   106.95  3.000
 AW0  HAP   CAP  NBI   112.63  3.000
 AW0  HAPA  CAP  CAN   107.13  3.000
 AW0  HAP   CAP  CAN   108.90  3.000
 AW0  NBI   CAP  CAN   114.85  3.000
 AW0  HNAU  NAU  CAX   119.30  3.000
 AW0  HNAU  NAU  CAO   117.11  3.000
 AW0  CAX   NAU  CAO   121.74  3.000
 AW0  HNAV  NAV  CBA   114.81  3.000
 AW0  HNAV  NAV  CAX   116.89  3.000
 AW0  CBA   NAV  CAX   127.53  3.000
 AW0  CBH   OAW  CBG   110.67  3.000
 AW0  NAV   CAX  NAU   113.61  3.000
 AW0  NAV   CAX  OAE   123.63  3.000
 AW0  NAU   CAX  OAE   122.75  3.000
 AW0  CAJ   CAY  CAI   117.14  3.000
 AW0  CAJ   CAY  CAA   121.10  3.000
 AW0  CAI   CAY  CAA   121.75  3.000
 AW0  NAV   CBA  CAL   117.37  3.000
 AW0  NAV   CBA  CAK   124.34  3.000
 AW0  CAL   CBA  CAK   118.26  3.000
 AW0  HBD   CBD  NBI   105.49  3.000
 AW0  HBD   CBD  CAC   106.18  3.000
 AW0  NBI   CBD  CAC   114.35  3.000
 AW0  HBD   CBD  CAB   105.13  3.000
 AW0  NBI   CBD  CAB   112.70  3.000
 AW0  CAC   CBD  CAB   112.08  3.000
 AW0  HBE   CBE  CBG   111.63  3.000
 AW0  HBE   CBE  CBF   111.76  3.000
 AW0  CBG   CBE  CBF   101.50  3.000
 AW0  HBE   CBE  OAF   111.66  3.000
 AW0  CBG   CBE  OAF   108.99  3.000
 AW0  CBF   CBE  OAF   110.84  3.000
 AW0  HBF   CBF  CBH   110.08  3.000
 AW0  HBF   CBF  CBE   108.84  3.000
 AW0  CBH   CBF  CBE   100.92  3.000
 AW0  HBF   CBF  OAG   111.51  3.000
 AW0  CBH   CBF  OAG   109.75  3.000
 AW0  CBE   CBF  OAG   115.22  3.000
 AW0  HBG   CBG  CBE   110.12  3.000
 AW0  HBG   CBG  OAW   108.30  3.000
 AW0  CBE   CBG  OAW   105.87  3.000
 AW0  HBG   CBG  CAQ   108.08  3.000
 AW0  CBE   CBG  CAQ   113.53  3.000
 AW0  OAW   CBG  CAQ   110.84  3.000
 AW0  HBH   CBH  CBF   109.95  3.000
 AW0  HBH   CBH  OAW   111.57  3.000
 AW0  CBF   CBH  OAW   105.77  3.000
 AW0  HBH   CBH  N9    105.78  3.000
 AW0  CBF   CBH  N9    113.96  3.000
 AW0  OAW   CBH  N9    109.92  3.000
 AW0  HAQA  CAQ  HAQ   105.31  3.000
 AW0  HAQA  CAQ  NBI   111.72  3.000
 AW0  HAQ   CAQ  NBI   110.26  3.000
 AW0  HAQA  CAQ  CBG   110.55  3.000
 AW0  HAQ   CAQ  CBG   106.80  3.000
 AW0  NBI   CAQ  CBG   111.87  3.000
 AW0  CBD   NBI  CAQ   113.52  3.000
 AW0  CBD   NBI  CAP   117.46  3.000
 AW0  CAQ   NBI  CAP   112.60  3.000
 AW0  HAAB  CAA  HAAA  107.79  3.000
 AW0  HAAB  CAA  HAA   107.41  3.000
 AW0  HAAA  CAA  HAA   107.05  3.000
 AW0  HAAB  CAA  CAY   111.46  3.000
 AW0  HAAA  CAA  CAY   111.52  3.000
 AW0  HAA   CAA  CAY   111.38  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
 AW0  CONST_01  C4    C5   C6   N1     0.00   0.0  0
 AW0  CONST_02  N7    C5   C6   N1   180.00   0.0  0
 AW0  CONST_03  C4    N3   C2   N1     0.00   0.0  0
 AW0  CONST_04  C5    C6   N1   C2     0.00   0.0  0
 AW0  CONST_05  C5    C4   N3   C2     0.00   0.0  0
 AW0  CONST_06  N9    C4   N3   C2   180.00   0.0  0
 AW0  CONST_07  C6    N1   C2   N3     0.00   0.0  0
 AW0  CONST_08  C6    C5   C4   N3     0.00   0.0  0
 AW0  CONST_09  N7    C5   C4   N3   180.00   0.0  0
 AW0  CONST_10  C8    N9   C4   N3   180.00   0.0  0
 AW0  CONST_11  C8    N7   C5   C4     0.00   0.0  0
 AW0  CONST_12  N7    C8   N9   C4     0.00   0.0  0
 AW0  CONST_13  C8    N9   C4   C5     0.00   0.0  0
 AW0  CONST_14  N9    C8   N7   C5     0.00   0.0  0
 AW0  CONST_15  N9    C4   C5   C6   180.00   0.0  0
 AW0  CONST_16  C8    N7   C5   C6   180.00   0.0  0
 AW0  CONST_17  N9    C4   C5   N7     0.00   0.0  0
 AW0  CONST_18  CAL   CBA  CAK  CAI    0.00   0.0  0
 AW0  CONST_19  CAL   CAJ  CAY  CAI    0.00   0.0  0
 AW0  CONST_20  CAK   CBA  CAL  CAJ    0.00   0.0  0
 AW0  CONST_21  CAK   CAI  CAY  CAJ    0.00   0.0  0
 AW0  CONST_22  CBA   CAK  CAI  CAY    0.00   0.0  0
 AW0  CONST_23  CBA   CAL  CAJ  CAY    0.00   0.0  0
 AW0  CONST_24  CBH   N9   C4   N3     0.00   0.0  0
 AW0  CONST_25  CBH   N9   C4   C5   180.00   0.0  0
 AW0  CONST_26  CBH   N9   C8   N7   180.00   0.0  0
 AW0  CONST_27  N6    C6   N1   C2   180.00   0.0  0
 AW0  CONST_28  N6    C6   C5   C4   180.00   0.0  0
 AW0  CONST_29  N7    C5   C6   N6     0.00   0.0  0
 AW0  CONST_30  CAK   CAI  CAY  CAA  180.00   0.0  0
 AW0  CONST_31  CAL   CAJ  CAY  CAA  180.00   0.0  0
 AW0  CONST_32  NAV   CBA  CAK  CAI  180.00   0.0  0
 AW0  CONST_33  NAV   CBA  CAL  CAJ  180.00   0.0  0
 AW0  CONST_34  H2    C2   N3   C4   180.00   0.0  0
 AW0  CONST_35  H8    C8   N9   C4   180.00   0.0  0
 AW0  CONST_36  HAJ   CAJ  CAY  CAI  180.00   0.0  0
 AW0  CONST_37  HAI   CAI  CAY  CAJ  180.00   0.0  0
 AW0  CONST_38  HAL   CAL  CBA  CAK  180.00   0.0  0
 AW0  CONST_39  HAK   CAK  CBA  CAL  180.00   0.0  0
 AW0  CONST_42  HN6   N6   C6   N1     0.00   0.0  0
 AW0  CONST_43  HN6A  N6   C6   N1   180.00   0.0  0
 AW0  CONST_44  HNAV  NAV  CBA  CAK  180.00   0.0  0
 AW0  CONST_45  CBA   NAV  CAX  OAE    0.00   0.0  0
 AW0  CONST_46  CBA   NAV  CAX  NAU  180.00   0.0  0
 AW0  CONST_47  CAO   NAU  CAX  OAE    0.00   0.0  0
 AW0  CONST_48  NAV   CAX  NAU  CAO  180.00   0.0  0
 AW0  CONST_49  HNAU  NAU  CAX  OAE  180.00   0.0  0
 AW0  Var_01    HAA   CAA  CAY  CAI  106.89  30.0  2
 AW0  Var_02    CBG   CAQ  NBI  CAP  123.48  30.0  1
 AW0  Var_03    CAP   NBI  CBD  CAB  -91.43  30.0  2
 AW0  Var_04    CAX   NAU  CAO  CAN  172.80  30.0  3
 AW0  Var_05    NBI   CAP  CAN  CAO  174.84  30.0  3
 AW0  Var_06    NAU   CAO  CAN  CAP  177.71  30.0  3
 AW0  Var_07    HAC   CAC  CBD  CAB   61.00  30.0  3
 AW0  Var_08    HAB   CAB  CBD  CAC   58.60  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
 AW0  chir_01  CBE  OAF  CBF  CBG  negativ
 AW0  chir_02  CBF  OAG  CBH  CBE  negativ
 AW0  chir_03  CBG  OAW  CBE  CAQ  negativ
 AW0  chir_04  CBH  OAW  N9   CBF  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
 AW0  plan-1  CAI   0.020
 AW0  plan-1  CAJ   0.020
 AW0  plan-1  CAK   0.020
 AW0  plan-1  CAL   0.020
 AW0  plan-1  NAV   0.020
 AW0  plan-1  CAY   0.020
 AW0  plan-1  CBA   0.020
 AW0  plan-1  HAJ   0.020
 AW0  plan-1  HAK   0.020
 AW0  plan-1  HAL   0.020
 AW0  plan-1  HAI   0.020
 AW0  plan-1  CAA   0.020
 AW0  plan-2  N1    0.020
 AW0  plan-2  C2    0.020
 AW0  plan-2  N3    0.020
 AW0  plan-2  C4    0.020
 AW0  plan-2  C5    0.020
 AW0  plan-2  C6    0.020
 AW0  plan-2  N6    0.020
 AW0  plan-2  N7    0.020
 AW0  plan-2  C8    0.020
 AW0  plan-2  N9    0.020
 AW0  plan-2  CBH   0.020
 AW0  plan-2  H2    0.020
 AW0  plan-2  H8    0.020
 AW0  plan-3  OAE   0.020
 AW0  plan-3  CAO   0.020
 AW0  plan-3  NAU   0.020
 AW0  plan-3  NAV   0.020
 AW0  plan-3  CAX   0.020
 AW0  plan-3  CBA   0.020
 AW0  plan-3  HNAU  0.020
 AW0  plan-3  HNAV  0.020
 AW0  plan-4  C6    0.020
 AW0  plan-4  N6    0.020
 AW0  plan-4  HN6   0.020
 AW0  plan-4  HN6A  0.020

