# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:15:12 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)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
 AW3  AW3  5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  71  37  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AW3
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
 AW3  N1    N   N     0  -0.474  -8.3168   1.2679   1.3698
 AW3  C2    C   CR16  0   0.045  -8.0951   0.0606   1.8805
 AW3  N3    N   N     0  -0.466  -7.0414  -0.7114   1.7109
 AW3  C4    C   CR56  0   0.520  -6.1160  -0.1525   0.9294
 AW3  C5    C   CR56  0  -0.004  -6.2018   1.1049   0.3206
 AW3  C6    C   CR6   0   0.445  -7.3908   1.8214   0.5817
 AW3  NAD   N   NH2   0  -0.824  -7.6431   3.0406   0.0944
 AW3  OAE   O   O     0  -0.526   5.4328   0.1882  -1.4809
 AW3  OAF   O   OH1   0  -0.657  -4.0681  -4.5786  -1.5385
 AW3  OAG   O   OH1   0  -0.666  -5.2678  -4.3054   0.9136
 AW3  CAJ   C   CR16  0  -0.301   8.1206   0.9351  -0.6335
 AW3  CAK   C   CR16  0  -0.333   8.5779  -0.3017   1.3608
 AW3  CAL   C   CR16  0  -0.304   9.4633   1.2729  -0.6983
 AW3  CAM   C   CR16  0  -0.330   9.9158   0.0534   1.2793
 AW3  CAN   C   CR15  0   0.004  -4.2392   0.1415  -0.2205
 AW3  CAO   C   CH2   0  -0.501   1.8758  -1.6356  -0.0164
 AW3  CAP   C   CH2   0  -0.252   0.6471  -1.7948  -0.8975
 AW3  CAQ   C   CH2   0  -0.226   2.9979  -0.9215  -0.7513
 AW3  NAU   N   NH1   0  -0.602  -0.4349  -2.4271  -0.1687
 AW3  NAV   N   NH1   0  -0.694   4.1610  -0.8015   0.1004
 AW3  NAW   N   NH1   0  -0.789   6.3286  -0.2652   0.5797
 AW3  OAX   O   O     0  -0.491  -3.1398  -2.1802   0.8899
 AW3  CAY   C   C     0   0.739   5.3162  -0.2630  -0.3495
 AW3  CBA   C   CR6   0   0.352   7.6558   0.1258   0.4062
 AW3  CBB   C   CR5   0  -0.307  -4.9872   1.2640  -0.4080
 AW3  CBC   C   CR6   0   0.184  10.4002   0.8465   0.2433
 AW3  CBF   C   CR15  0  -0.040  -4.0712  -3.3129  -0.9391
 AW3  CBG   C   CR15  0  -0.037  -5.1484  -3.1444   0.1387
 AW3  CBH   C   CR15  0   0.019  -2.7881  -3.1071  -0.1378
 AW3  CBI   C   CR15  0   0.170  -4.5230  -2.0594   1.0150
 AW3  NBJ   N   NR5   0  -0.554  -4.9300  -0.7211   0.5948
 AW3  CBK   C   CT    0  -0.168  11.8638   1.2490   0.1054
 AW3  H2    H   HCR6  0   0.252  -8.8850  -0.3333   2.5112
 AW3  HAA   H   HCH3  0   0.229  12.4217   1.0041   2.2060
 AW3  HAAA  H   HCH3  0   0.228  12.7135  -0.4309   1.2169
 AW3  HAAB  H   HCH3  0   0.236  13.7695   0.9673   1.0759
 AW3  HAB   H   HCH3  0   0.227  11.6346   3.1650   1.1210
 AW3  HABA  H   HCH3  0   0.224  13.0144   3.0929   0.0241
 AW3  HABB  H   HCH3  0   0.226  11.3846   3.2560  -0.6228
 AW3  HAC   H   HCH3  0   0.225  13.4593   0.9974  -1.3472
 AW3  HACA  H   HCH3  0   0.227  12.3051  -0.3376  -1.3236
 AW3  HACB  H   HCH3  0   0.226  11.8732   1.1939  -2.0848
 AW3  HNAD  H   HNH2  0   0.402  -8.5467   3.4511   0.2583
 AW3  HNAA  H   HNH2  0   0.407  -7.0572   3.4754  -0.5952
 AW3  HOAF  H   HOH1  0   0.469  -4.7014  -4.5830  -2.2632
 AW3  HOAG  H   HOH1  0   0.451  -5.1704  -5.0631   0.3233
 AW3  HAK   H   HCR6  0   0.260   8.2481  -0.9258   2.1842
 AW3  HAL   H   HCR6  0   0.243   9.7784   1.8986  -1.5256
 AW3  HAM   H   HCR6  0   0.248  10.5777  -0.3160   2.0509
 AW3  HAN   H   HCR5  0   0.320  -3.2579  -0.0885  -0.5981
 AW3  HAO   H   HCH2  0   0.237   1.6019  -1.0763   0.8824
 AW3  HAOA  H   HCH2  0   0.234   2.2226  -2.6217   0.3098
 AW3  HAP   H   HCH2  0   0.222   0.3047  -0.8070  -1.2225
 AW3  HAPA  H   HCH2  0   0.195   0.9229  -2.3406  -1.8142
 AW3  HAQ   H   HCH2  0   0.228   3.2511  -1.4727  -1.6615
 AW3  HAQA  H   HCH2  0   0.228   2.6549   0.0683  -1.0661
 AW3  HNAU  H   HNH1  0   0.342  -0.1290  -3.3413   0.1460
 AW3  HNAV  H   HNH1  0   0.399   4.1109  -1.1936   1.0270
 AW3  HNAW  H   HNH1  0   0.405   6.1437  -0.7385   1.4507
 AW3  HBF   H   HCR5  0   0.244  -4.1789  -2.5167  -1.6883
 AW3  HBG   H   HCR5  0   0.257  -6.1143  -2.8286  -0.2740
 AW3  HBH   H   HCR5  0   0.241  -2.4961  -4.0592   0.3256
 AW3  HBI   H   HCR5  0   0.279  -4.8283  -2.1704   2.0586
 AW3  BRH   BR  BR    0  -0.049  -4.4553   2.7295  -1.4323
 AW3  CAR   C   CH2   0  -0.272  -1.6339  -2.5818  -0.9627
 AW3  HAJ   H   HCR6  0   0.268   7.4492   1.3065  -1.3901
 AW3  CAA   C   CH3   0  -0.665  12.7319   0.6605   1.2176
 AW3  CAB   C   CH3   0  -0.630  11.9769   2.7785   0.1591
 AW3  CAC   C   CH3   0  -0.632  12.4017   0.7469  -1.2416
 AW3  HAR   H   HCH2  0   0.224  -1.9021  -1.6077  -1.3837
 AW3  HARA  H   HCH2  0   0.217  -1.5052  -3.2593  -1.8215

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
 AW3  N1   C2    aromatic  1.330  0.020  1.330
 AW3  N1   C6    aromatic  1.336  0.020  1.336
 AW3  C2   N3    aromatic  1.317  0.020  1.317
 AW3  C2   H2    single    0.930  0.020  1.080
 AW3  N3   C4    aromatic  1.334  0.020  1.334
 AW3  C5   C4    aromatic  1.400  0.020  1.400
 AW3  C4   NBJ   aromatic  1.357  0.020  1.357
 AW3  C6   C5    aromatic  1.413  0.020  1.413
 AW3  C5   CBB   aromatic  1.425  0.020  1.425
 AW3  NAD  C6    single    1.337  0.020  1.337
 AW3  BRH  CBB   single    1.865  0.020  1.865
 AW3  CBK  CAA   single    1.529  0.020  1.529
 AW3  CAA  HAA   single    0.970  0.020  1.090
 AW3  CAA  HAAA  single    0.970  0.020  1.090
 AW3  CAA  HAAB  single    0.970  0.020  1.090
 AW3  CAB  CBK   single    1.535  0.020  1.535
 AW3  CAB  HAB   single    0.970  0.020  1.090
 AW3  CAB  HABA  single    0.970  0.020  1.090
 AW3  CAB  HABB  single    0.970  0.020  1.090
 AW3  CBK  CAC   single    1.535  0.020  1.535
 AW3  CAC  HAC   single    0.970  0.020  1.090
 AW3  CAC  HACA  single    0.970  0.020  1.090
 AW3  CAC  HACB  single    0.970  0.020  1.090
 AW3  NAD  HNAD  single    0.860  0.020  1.020
 AW3  NAD  HNAA  single    0.860  0.020  1.020
 AW3  CAY  OAE   double    1.224  0.020  1.224
 AW3  OAF  CBF   single    1.400  0.020  1.400
 AW3  OAF  HOAF  single    0.850  0.020  0.980
 AW3  OAG  CBG   single    1.401  0.020  1.401
 AW3  OAG  HOAG  single    0.850  0.020  0.980
 AW3  CBA  CAJ   aromatic  1.397  0.020  1.397
 AW3  CAJ  CAL   aromatic  1.386  0.020  1.386
 AW3  CAJ  HAJ   single    0.930  0.020  1.080
 AW3  CBA  CAK   aromatic  1.394  0.020  1.394
 AW3  CAK  CAM   aromatic  1.387  0.020  1.387
 AW3  CAK  HAK   single    0.930  0.020  1.080
 AW3  CAL  CBC   aromatic  1.395  0.020  1.395
 AW3  CAL  HAL   single    0.930  0.020  1.080
 AW3  CAM  CBC   aromatic  1.392  0.020  1.392
 AW3  CAM  HAM   single    0.930  0.020  1.080
 AW3  CBB  CAN   aromatic  1.362  0.020  1.362
 AW3  NBJ  CAN   aromatic  1.373  0.020  1.373
 AW3  CAN  HAN   single    0.930  0.020  1.080
 AW3  CAP  CAO   single    1.520  0.020  1.520
 AW3  CAO  CAQ   single    1.520  0.020  1.520
 AW3  CAO  HAO   single    0.970  0.020  1.090
 AW3  CAO  HAOA  single    0.970  0.020  1.090
 AW3  NAU  CAP   single    1.450  0.020  1.450
 AW3  CAP  HAP   single    0.970  0.020  1.090
 AW3  CAP  HAPA  single    0.970  0.020  1.090
 AW3  CAQ  NAV   single    1.447  0.020  1.447
 AW3  CAQ  HAQ   single    0.970  0.020  1.090
 AW3  CAQ  HAQA  single    0.970  0.020  1.090
 AW3  CBH  CAR   single    1.513  0.020  1.513
 AW3  CAR  NAU   single    1.446  0.020  1.446
 AW3  CAR  HAR   single    0.970  0.020  1.090
 AW3  CAR  HARA  single    0.970  0.020  1.090
 AW3  NAU  HNAU  single    0.890  0.020  1.040
 AW3  NAV  CAY   single    1.352  0.020  1.352
 AW3  NAV  HNAV  single    0.860  0.020  1.020
 AW3  CAY  NAW   single    1.374  0.020  1.374
 AW3  NAW  CBA   single    1.394  0.020  1.394
 AW3  NAW  HNAW  single    0.860  0.020  1.020
 AW3  CBI  OAX   single    1.394  0.020  1.394
 AW3  CBH  OAX   single    1.428  0.020  1.428
 AW3  CBC  CBK   single    1.524  0.020  1.524
 AW3  CBG  CBF   single    1.533  0.020  1.533
 AW3  CBF  CBH   single    1.527  0.020  1.527
 AW3  CBF  HBF   single    0.970  0.020  1.090
 AW3  CBG  CBI   single    1.529  0.020  1.529
 AW3  CBG  HBG   single    0.970  0.020  1.090
 AW3  CBH  HBH   single    0.970  0.020  1.090
 AW3  NBJ  CBI   single    1.461  0.020  1.461
 AW3  CBI  HBI   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
 AW3  C6    N1   C2    119.16  3.000
 AW3  H2    C2   N3    116.39  3.000
 AW3  H2    C2   N1    115.57  3.000
 AW3  N3    C2   N1    128.04  3.000
 AW3  C4    N3   C2    112.63  3.000
 AW3  NBJ   C4   C5    108.83  3.000
 AW3  NBJ   C4   N3    125.11  3.000
 AW3  C5    C4   N3    126.06  3.000
 AW3  CBB   C5   C6    139.04  3.000
 AW3  CBB   C5   C4    105.69  3.000
 AW3  C6    C5   C4    115.27  3.000
 AW3  NAD   C6   C5    123.64  3.000
 AW3  NAD   C6   N1    117.52  3.000
 AW3  C5    C6   N1    118.84  3.000
 AW3  HNAA  NAD  HNAD  117.35  3.000
 AW3  HNAA  NAD  C6    122.35  3.000
 AW3  HNAD  NAD  C6    118.83  3.000
 AW3  HOAF  OAF  CBF   108.96  3.000
 AW3  HOAG  OAG  CBG   107.67  3.000
 AW3  HAJ   CAJ  CBA   120.98  3.000
 AW3  HAJ   CAJ  CAL   119.13  3.000
 AW3  CBA   CAJ  CAL   119.89  3.000
 AW3  HAK   CAK  CBA   119.68  3.000
 AW3  HAK   CAK  CAM   119.04  3.000
 AW3  CBA   CAK  CAM   121.28  3.000
 AW3  HAL   CAL  CBC   119.75  3.000
 AW3  HAL   CAL  CAJ   117.26  3.000
 AW3  CBC   CAL  CAJ   122.99  3.000
 AW3  HAM   CAM  CBC   120.84  3.000
 AW3  HAM   CAM  CAK   117.46  3.000
 AW3  CBC   CAM  CAK   121.71  3.000
 AW3  HAN   CAN  NBJ   122.19  3.000
 AW3  HAN   CAN  CBB   128.94  3.000
 AW3  NBJ   CAN  CBB   108.85  3.000
 AW3  HAOA  CAO  HAO   107.16  3.000
 AW3  HAOA  CAO  CAQ   109.47  3.000
 AW3  HAO   CAO  CAQ   110.00  3.000
 AW3  HAOA  CAO  CAP   109.53  3.000
 AW3  HAO   CAO  CAP   109.12  3.000
 AW3  CAQ   CAO  CAP   111.45  3.000
 AW3  HAPA  CAP  HAP   106.16  3.000
 AW3  HAPA  CAP  NAU   112.89  3.000
 AW3  HAP   CAP  NAU   108.02  3.000
 AW3  HAPA  CAP  CAO   109.37  3.000
 AW3  HAP   CAP  CAO   109.29  3.000
 AW3  NAU   CAP  CAO   110.95  3.000
 AW3  HAQA  CAQ  HAQ   106.80  3.000
 AW3  HAQA  CAQ  NAV   110.27  3.000
 AW3  HAQ   CAQ  NAV   110.22  3.000
 AW3  HAQA  CAQ  CAO   109.44  3.000
 AW3  HAQ   CAQ  CAO   109.67  3.000
 AW3  NAV   CAQ  CAO   110.37  3.000
 AW3  HNAU  NAU  CAR   108.91  3.000
 AW3  HNAU  NAU  CAP   108.91  3.000
 AW3  CAR   NAU  CAP   112.92  3.000
 AW3  HNAV  NAV  CAY   120.25  3.000
 AW3  HNAV  NAV  CAQ   117.99  3.000
 AW3  CAY   NAV  CAQ   121.62  3.000
 AW3  HNAW  NAW  CBA   114.43  3.000
 AW3  HNAW  NAW  CAY   116.73  3.000
 AW3  CBA   NAW  CAY   128.07  3.000
 AW3  CBI   OAX  CBH   111.43  3.000
 AW3  NAW   CAY  NAV   113.82  3.000
 AW3  NAW   CAY  OAE   123.75  3.000
 AW3  NAV   CAY  OAE   122.43  3.000
 AW3  NAW   CBA  CAK   117.27  3.000
 AW3  NAW   CBA  CAJ   124.87  3.000
 AW3  CAK   CBA  CAJ   117.84  3.000
 AW3  CAN   CBB  BRH   124.51  3.000
 AW3  CAN   CBB  C5    107.80  3.000
 AW3  BRH   CBB  C5    127.69  3.000
 AW3  CBK   CBC  CAM   123.51  3.000
 AW3  CBK   CBC  CAL   120.20  3.000
 AW3  CAM   CBC  CAL   116.29  3.000
 AW3  HBF   CBF  CBH   110.04  3.000
 AW3  HBF   CBF  CBG   109.32  3.000
 AW3  CBH   CBF  CBG   101.93  3.000
 AW3  HBF   CBF  OAF   111.31  3.000
 AW3  CBH   CBF  OAF   110.16  3.000
 AW3  CBG   CBF  OAF   113.69  3.000
 AW3  HBG   CBG  CBI   111.82  3.000
 AW3  HBG   CBG  CBF   112.70  3.000
 AW3  CBI   CBG  CBF   101.16  3.000
 AW3  HBG   CBG  OAG   111.82  3.000
 AW3  CBI   CBG  OAG   107.82  3.000
 AW3  CBF   CBG  OAG   110.96  3.000
 AW3  HBH   CBH  CBF   109.15  3.000
 AW3  HBH   CBH  OAX   108.93  3.000
 AW3  CBF   CBH  OAX   104.97  3.000
 AW3  HBH   CBH  CAR   109.16  3.000
 AW3  CBF   CBH  CAR   113.69  3.000
 AW3  OAX   CBH  CAR   110.79  3.000
 AW3  HBI   CBI  NBJ   106.85  3.000
 AW3  HBI   CBI  CBG   111.16  3.000
 AW3  NBJ   CBI  CBG   111.80  3.000
 AW3  HBI   CBI  OAX   110.74  3.000
 AW3  NBJ   CBI  OAX   109.28  3.000
 AW3  CBG   CBI  OAX   107.03  3.000
 AW3  CBI   NBJ  CAN   127.31  3.000
 AW3  CBI   NBJ  C4    123.81  3.000
 AW3  CAN   NBJ  C4    108.84  3.000
 AW3  CBC   CBK  CAC   109.24  3.000
 AW3  CBC   CBK  CAB   109.31  3.000
 AW3  CAC   CBK  CAB   109.32  3.000
 AW3  CBC   CBK  CAA   112.20  3.000
 AW3  CAC   CBK  CAA   108.28  3.000
 AW3  CAB   CBK  CAA   108.44  3.000
 AW3  HARA  CAR  HAR   106.03  3.000
 AW3  HARA  CAR  CBH   107.50  3.000
 AW3  HAR   CAR  CBH   109.38  3.000
 AW3  HARA  CAR  NAU   113.39  3.000
 AW3  HAR   CAR  NAU   108.61  3.000
 AW3  CBH   CAR  NAU   111.73  3.000
 AW3  HAAB  CAA  HAAA  107.28  3.000
 AW3  HAAB  CAA  HAA   107.42  3.000
 AW3  HAAA  CAA  HAA   108.09  3.000
 AW3  HAAB  CAA  CBK   109.71  3.000
 AW3  HAAA  CAA  CBK   112.01  3.000
 AW3  HAA   CAA  CBK   112.11  3.000
 AW3  HABB  CAB  HABA  107.52  3.000
 AW3  HABB  CAB  HAB   107.83  3.000
 AW3  HABA  CAB  HAB   107.74  3.000
 AW3  HABB  CAB  CBK   111.79  3.000
 AW3  HABA  CAB  CBK   110.64  3.000
 AW3  HAB   CAB  CBK   111.14  3.000
 AW3  HACB  CAC  HACA  107.83  3.000
 AW3  HACB  CAC  HAC   107.48  3.000
 AW3  HACA  CAC  HAC   107.84  3.000
 AW3  HACB  CAC  CBK   111.99  3.000
 AW3  HACA  CAC  CBK   111.09  3.000
 AW3  HAC   CAC  CBK   110.44  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
 AW3  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 AW3  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 AW3  CONST_03  CBB   C5   C6   N1    180.00   0.0  0
 AW3  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 AW3  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 AW3  CONST_06  NBJ   C4   N3   C2    180.00   0.0  0
 AW3  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 AW3  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 AW3  CONST_09  CBB   C5   C4   N3    180.00   0.0  0
 AW3  CONST_10  CAN   NBJ  C4   N3    180.00   0.0  0
 AW3  CONST_11  CAN   CBB  C5   C4      0.00   0.0  0
 AW3  CONST_12  CBB   CAN  NBJ  C4      0.00   0.0  0
 AW3  CONST_13  CAN   NBJ  C4   C5      0.00   0.0  0
 AW3  CONST_14  NBJ   CAN  CBB  C5      0.00   0.0  0
 AW3  CONST_15  NBJ   C4   C5   C6    180.00   0.0  0
 AW3  CONST_16  CAN   CBB  C5   C6    180.00   0.0  0
 AW3  CONST_17  CAM   CAK  CBA  CAJ     0.00   0.0  0
 AW3  CONST_18  CAM   CBC  CAL  CAJ     0.00   0.0  0
 AW3  CONST_19  CAL   CAJ  CBA  CAK     0.00   0.0  0
 AW3  CONST_20  CAL   CBC  CAM  CAK     0.00   0.0  0
 AW3  CONST_21  CBC   CAL  CAJ  CBA     0.00   0.0  0
 AW3  CONST_22  CBC   CAM  CAK  CBA     0.00   0.0  0
 AW3  CONST_23  NBJ   C4   C5   CBB     0.00   0.0  0
 AW3  CONST_24  CBI   NBJ  C4   N3      0.00   0.0  0
 AW3  CONST_25  CBI   NBJ  C4   C5    180.00   0.0  0
 AW3  CONST_26  CBI   NBJ  CAN  CBB   180.00   0.0  0
 AW3  CONST_27  NAD   C6   N1   C2    180.00   0.0  0
 AW3  CONST_28  NAD   C6   C5   C4    180.00   0.0  0
 AW3  CONST_29  BRH   CBB  C5   C4    180.00   0.0  0
 AW3  CONST_30  BRH   CBB  C5   C6      0.00   0.0  0
 AW3  CONST_31  NBJ   CAN  CBB  BRH   180.00   0.0  0
 AW3  CONST_32  CBB   C5   C6   NAD     0.00   0.0  0
 AW3  CONST_33  CBK   CBC  CAL  CAJ   180.00   0.0  0
 AW3  CONST_34  CBK   CBC  CAM  CAK   180.00   0.0  0
 AW3  CONST_35  NAW   CBA  CAJ  CAL   180.00   0.0  0
 AW3  CONST_36  NAW   CBA  CAK  CAM   180.00   0.0  0
 AW3  CONST_37  H2    C2   N3   C4    180.00   0.0  0
 AW3  CONST_38  HAN   CAN  NBJ  C4    180.00   0.0  0
 AW3  CONST_39  HAK   CAK  CBA  CAJ   180.00   0.0  0
 AW3  CONST_40  HAJ   CAJ  CBA  CAK   180.00   0.0  0
 AW3  CONST_41  HAM   CAM  CBC  CAL   180.00   0.0  0
 AW3  CONST_42  HAL   CAL  CBC  CAM   180.00   0.0  0
 AW3  CONST_45  HNAD  NAD  C6   N1      0.00   0.0  0
 AW3  CONST_46  HNAA  NAD  C6   N1    180.00   0.0  0
 AW3  CONST_47  HNAW  NAW  CBA  CAJ   180.00   0.0  0
 AW3  CONST_48  CBA   NAW  CAY  OAE     0.00   0.0  0
 AW3  CONST_49  CBA   NAW  CAY  NAV   180.00   0.0  0
 AW3  CONST_50  CAQ   NAV  CAY  OAE     0.00   0.0  0
 AW3  CONST_51  NAW   CAY  NAV  CAQ   180.00   0.0  0
 AW3  CONST_52  HNAV  NAV  CAY  OAE   180.00   0.0  0
 AW3  Var_01    CAL   CBC  CBK  CAA  -178.87  30.0  3
 AW3  Var_02    CBH   CAR  NAU  CAP  -173.94  30.0  1
 AW3  Var_03    HAA   CAA  CBK  CBC   -61.15  30.0  3
 AW3  Var_04    HAB   CAB  CBK  CBC    62.49  30.0  3
 AW3  Var_05    HAC   CAC  CBK  CBC  -178.21  30.0  3
 AW3  Var_06    CAR   NAU  CAP  CAO   179.15  30.0  2
 AW3  Var_07    CAY   NAV  CAQ  CAO   176.56  30.0  3
 AW3  Var_08    NAV   CAQ  CAO  CAP  -179.10  30.0  3
 AW3  Var_09    NAU   CAP  CAO  CAQ  -177.63  30.0  2

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
 AW3  chir_01  CBF  OAF  CBG  CBH  negativ
 AW3  chir_02  CBG  OAG  CBI  CBF  negativ
 AW3  chir_03  CBH  OAX  CAR  CBF  positiv
 AW3  chir_04  CBI  OAX  NBJ  CBG  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
 AW3  plan-1  CAJ   0.020
 AW3  plan-1  CAK   0.020
 AW3  plan-1  CAL   0.020
 AW3  plan-1  CAM   0.020
 AW3  plan-1  NAW   0.020
 AW3  plan-1  CBA   0.020
 AW3  plan-1  CBC   0.020
 AW3  plan-1  CBK   0.020
 AW3  plan-1  HAK   0.020
 AW3  plan-1  HAL   0.020
 AW3  plan-1  HAM   0.020
 AW3  plan-1  HAJ   0.020
 AW3  plan-2  N1    0.020
 AW3  plan-2  C2    0.020
 AW3  plan-2  N3    0.020
 AW3  plan-2  C4    0.020
 AW3  plan-2  C5    0.020
 AW3  plan-2  C6    0.020
 AW3  plan-2  NAD   0.020
 AW3  plan-2  CAN   0.020
 AW3  plan-2  CBB   0.020
 AW3  plan-2  CBI   0.020
 AW3  plan-2  NBJ   0.020
 AW3  plan-2  H2    0.020
 AW3  plan-2  HAN   0.020
 AW3  plan-2  BRH   0.020
 AW3  plan-3  OAE   0.020
 AW3  plan-3  CAQ   0.020
 AW3  plan-3  NAV   0.020
 AW3  plan-3  NAW   0.020
 AW3  plan-3  CAY   0.020
 AW3  plan-3  CBA   0.020
 AW3  plan-3  HNAV  0.020
 AW3  plan-3  HNAW  0.020
 AW3  plan-4  C6    0.020
 AW3  plan-4  NAD   0.020
 AW3  plan-4  HNAD  0.020
 AW3  plan-4  HNAA  0.020

