# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:46:53 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: 5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(O[S](F)(=O)=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
#
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
 8DW  8DW  "5-[5-(dimethylcarbamoyl)pyridin-3-yl]-3-(5-fluorosulfonyloxy-2-methoxy-phenyl)-1H-pyrrolo[2,3-b]pyridine"
  ligand  52  33  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8DW
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
 8DW  CBB  C  CH3   0  -0.442  64.4184  15.8544  14.9692
 8DW  OBA  O  O2    0  -0.455  63.1015  16.3617  14.8682
 8DW  CAZ  C  CR6   0   0.360  62.5509  16.9619  15.9314
 8DW  CAY  C  CR16  0  -0.380  63.2117  17.1592  17.1408
 8DW  CAX  C  CR16  0  -0.283  62.5728  17.8007  18.1928
 8DW  CAW  C  CR6   0   0.308  61.2739  18.2259  18.0249
 8DW  OBC  O  OC2   0  -0.589  60.6117  18.7591  19.1413
 8DW  SBD  S  S     0   1.737  60.3282  20.3090  19.2624
 8DW  OBG  O  OS    0  -0.581  61.1833  21.0800  18.4167
 8DW  OBF  O  OS    0  -0.573  60.1245  20.5803  20.6476
 8DW  FBE  F  F     0  -0.396  58.8899  20.3391  18.5920
 8DW  CAV  C  CR16  0  -0.340  60.5959  18.0424  16.8331
 8DW  CAU  C  CR6   0  -0.085  61.2276  17.4135  15.7685
 8DW  CAT  C  CR5   0  -0.026  60.5180  17.2188  14.5015
 8DW  CAP  C  CR56  0   0.036  60.2469  15.9834  13.8317
 8DW  CAQ  C  CR16  0  -0.301  60.5007  14.6408  14.0782
 8DW  CAS  C  CR15  0  -0.025  59.9229  18.1938  13.7476
 8DW  NAR  N  NR15  0  -0.668  59.3136  17.6434  12.6570
 8DW  CAO  C  CR56  0   0.474  59.4866  16.2948  12.6836
 8DW  NAN  N  N     0  -0.415  59.0125  15.4285  11.8038
 8DW  CAM  C  CR16  0  -0.118  59.2738  14.1595  12.0629
 8DW  CAL  C  CR6   0  -0.029  59.9973  13.7060  13.1819
 8DW  CAE  C  CR6   0   0.003  60.1943  12.2647  13.3997
 8DW  CAF  C  CR16  0  -0.199  59.1686  11.3476  13.1935
 8DW  CAD  C  CR16  0  -0.095  61.4169  11.7588  13.8415
 8DW  NAC  N  N     0  -0.392  61.6389  10.4767  14.0918
 8DW  CAB  C  CR16  0  -0.071  60.6430   9.6208  13.9138
 8DW  CAA  C  CR6   0  -0.144  59.3905  10.0018  13.4455
 8DW  CAG  C  C     0   0.509  58.2950   8.9856  13.3694
 8DW  OAK  O  O     0  -0.477  58.0747   8.2771  14.3430
 8DW  NAH  N  NT    0  -0.438  57.5725   8.9280  12.2357
 8DW  CAJ  C  CH3   0  -0.531  57.9763   9.4970  10.9648
 8DW  CAI  C  CH3   0  -0.524  56.4170   8.0556  12.1745
 8DW  H1   H  HCH3  0   0.262  64.6452  15.4011  14.0077
 8DW  H2   H  HCH3  0   0.233  65.1459  16.6459  15.1662
 8DW  H3   H  HCH3  0   0.233  64.5034  15.0916  15.7472
 8DW  H4   H  HCR6  0   0.293  64.2296  16.8248  17.2850
 8DW  H5   H  HCR6  0   0.290  63.0859  17.9454  19.1343
 8DW  H6   H  HCR6  0   0.282  59.5647  18.3538  16.7248
 8DW  H7   H  HCR6  0   0.259  61.0413  14.3250  14.9623
 8DW  H8   H  HCR5  0   0.296  59.9024  19.2600  13.9100
 8DW  H9   H  HNR5  0   0.414  58.8143  18.1550  11.9469
 8DW  H10  H  HCR6  0   0.258  58.9019  13.4390  11.3415
 8DW  H11  H  HCR6  0   0.280  58.1926  11.6872  12.8661
 8DW  H12  H  HCR6  0   0.266  62.2565  12.4305  13.9913
 8DW  H13  H  HCR6  0   0.270  60.8491   8.5804  14.1405
 8DW  H14  H  HCH3  0   0.264  58.9803   9.9065  11.0084
 8DW  H15  H  HCH3  0   0.256  57.9724   8.7168  10.2018
 8DW  H16  H  HCH3  0   0.247  57.2906  10.2850  10.6487
 8DW  H17  H  HCH3  0   0.254  55.9438   7.9680  13.1480
 8DW  H18  H  HCH3  0   0.248  55.6941   8.4783  11.4780
 8DW  H19  H  HCH3  0   0.242  56.6857   7.0564  11.8237

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
 8DW  CAJ  NAH  single    1.450  0.020  1.450
 8DW  NAH  CAI  single    1.449  0.020  1.449
 8DW  NAH  CAG  single    1.346  0.020  1.346
 8DW  NAN  CAM  aromatic  1.321  0.020  1.321
 8DW  NAN  CAO  aromatic  1.323  0.020  1.323
 8DW  CAM  CAL  aromatic  1.408  0.020  1.408
 8DW  CAO  NAR  aromatic  1.360  0.020  1.360
 8DW  CAO  CAP  aromatic  1.412  0.020  1.412
 8DW  NAR  CAS  aromatic  1.365  0.020  1.365
 8DW  CAG  CAA  single    1.496  0.020  1.496
 8DW  CAG  OAK  double    1.224  0.020  1.224
 8DW  CAF  CAA  aromatic  1.387  0.020  1.387
 8DW  CAF  CAE  aromatic  1.391  0.020  1.391
 8DW  CAL  CAE  single    1.471  0.020  1.471
 8DW  CAL  CAQ  aromatic  1.389  0.020  1.389
 8DW  CAA  CAB  aromatic  1.390  0.020  1.390
 8DW  CAE  CAD  aromatic  1.395  0.020  1.395
 8DW  CAB  NAC  aromatic  1.325  0.020  1.325
 8DW  CAD  NAC  aromatic  1.325  0.020  1.325
 8DW  CAP  CAQ  aromatic  1.388  0.020  1.388
 8DW  CAP  CAT  aromatic  1.431  0.020  1.431
 8DW  CAS  CAT  aromatic  1.369  0.020  1.369
 8DW  CAT  CAU  single    1.465  0.020  1.465
 8DW  OBA  CBB  single    1.415  0.020  1.415
 8DW  OBA  CAZ  single    1.339  0.020  1.339
 8DW  CAU  CAZ  aromatic  1.408  0.020  1.408
 8DW  CAU  CAV  aromatic  1.388  0.020  1.388
 8DW  CAZ  CAY  aromatic  1.392  0.020  1.392
 8DW  CAV  CAW  aromatic  1.383  0.020  1.383
 8DW  CAY  CAX  aromatic  1.388  0.020  1.388
 8DW  OBG  SBD  deloc     1.429  0.020  1.429
 8DW  FBE  SBD  single    1.587  0.020  1.587
 8DW  CAW  CAX  aromatic  1.377  0.020  1.377
 8DW  CAW  OBC  single    1.403  0.020  1.403
 8DW  SBD  OBC  single    1.580  0.020  1.580
 8DW  SBD  OBF  deloc     1.426  0.020  1.426
 8DW  CBB  H1   single    0.970  0.020  1.090
 8DW  CBB  H2   single    0.970  0.020  1.090
 8DW  CBB  H3   single    0.970  0.020  1.090
 8DW  CAY  H4   single    0.930  0.020  1.080
 8DW  CAX  H5   single    0.930  0.020  1.080
 8DW  CAV  H6   single    0.930  0.020  1.080
 8DW  CAQ  H7   single    0.930  0.020  1.080
 8DW  CAS  H8   single    0.930  0.020  1.080
 8DW  NAR  H9   single    0.860  0.020  1.020
 8DW  CAM  H10  single    0.930  0.020  1.080
 8DW  CAF  H11  single    0.930  0.020  1.080
 8DW  CAD  H12  single    0.930  0.020  1.080
 8DW  CAB  H13  single    0.930  0.020  1.080
 8DW  CAJ  H14  single    0.970  0.020  1.090
 8DW  CAJ  H15  single    0.970  0.020  1.090
 8DW  CAJ  H16  single    0.970  0.020  1.090
 8DW  CAI  H17  single    0.970  0.020  1.090
 8DW  CAI  H18  single    0.970  0.020  1.090
 8DW  CAI  H19  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
 8DW  H3   CBB  H2   108.99  3.000
 8DW  H3   CBB  H1   108.81  3.000
 8DW  H2   CBB  H1   108.82  3.000
 8DW  H3   CBB  OBA  111.93  3.000
 8DW  H2   CBB  OBA  111.89  3.000
 8DW  H1   CBB  OBA  106.30  3.000
 8DW  CAZ  OBA  CBB  119.12  3.000
 8DW  CAU  CAZ  CAY  120.08  3.000
 8DW  CAY  CAZ  OBA  123.92  3.000
 8DW  CAU  CAZ  OBA  116.00  3.000
 8DW  H4   CAY  CAX  118.38  3.000
 8DW  H4   CAY  CAZ  121.26  3.000
 8DW  CAX  CAY  CAZ  120.36  3.000
 8DW  H5   CAX  CAW  120.80  3.000
 8DW  H5   CAX  CAY  120.20  3.000
 8DW  CAW  CAX  CAY  118.98  3.000
 8DW  CAV  CAW  OBC  120.30  3.000
 8DW  OBC  CAW  CAX  117.74  3.000
 8DW  CAV  CAW  CAX  121.76  3.000
 8DW  SBD  OBC  CAW  121.22  3.000
 8DW  FBE  SBD  OBF  106.10  3.000
 8DW  OBF  SBD  OBG  123.90  3.000
 8DW  FBE  SBD  OBG  106.39  3.000
 8DW  OBF  SBD  OBC  106.66  3.000
 8DW  FBE  SBD  OBC   98.56  3.000
 8DW  OBG  SBD  OBC  112.12  3.000
 8DW  H6   CAV  CAU  119.14  3.000
 8DW  H6   CAV  CAW  120.98  3.000
 8DW  CAU  CAV  CAW  119.85  3.000
 8DW  CAT  CAU  CAV  120.19  3.000
 8DW  CAV  CAU  CAZ  118.96  3.000
 8DW  CAT  CAU  CAZ  120.85  3.000
 8DW  CAS  CAT  CAP  105.95  3.000
 8DW  CAS  CAT  CAU  126.32  3.000
 8DW  CAP  CAT  CAU  127.67  3.000
 8DW  CAO  CAP  CAQ  117.14  3.000
 8DW  CAQ  CAP  CAT  135.81  3.000
 8DW  CAO  CAP  CAT  106.99  3.000
 8DW  H7   CAQ  CAL  120.74  3.000
 8DW  H7   CAQ  CAP  121.20  3.000
 8DW  CAL  CAQ  CAP  118.02  3.000
 8DW  H8   CAS  NAR  120.69  3.000
 8DW  H8   CAS  CAT  129.01  3.000
 8DW  NAR  CAS  CAT  110.30  3.000
 8DW  H9   NAR  CAO  125.48  3.000
 8DW  H9   NAR  CAS  125.41  3.000
 8DW  CAO  NAR  CAS  109.11  3.000
 8DW  NAN  CAO  NAR  126.22  3.000
 8DW  NAR  CAO  CAP  107.65  3.000
 8DW  NAN  CAO  CAP  126.12  3.000
 8DW  CAM  NAN  CAO  115.33  3.000
 8DW  H10  CAM  CAL  119.38  3.000
 8DW  H10  CAM  NAN  116.07  3.000
 8DW  CAL  CAM  NAN  124.54  3.000
 8DW  CAE  CAL  CAM  120.15  3.000
 8DW  CAE  CAL  CAQ  121.01  3.000
 8DW  CAM  CAL  CAQ  118.84  3.000
 8DW  CAD  CAE  CAF  117.00  3.000
 8DW  CAD  CAE  CAL  121.30  3.000
 8DW  CAF  CAE  CAL  121.69  3.000
 8DW  H11  CAF  CAA  120.19  3.000
 8DW  H11  CAF  CAE  120.13  3.000
 8DW  CAA  CAF  CAE  119.65  3.000
 8DW  H12  CAD  NAC  116.30  3.000
 8DW  H12  CAD  CAE  119.81  3.000
 8DW  NAC  CAD  CAE  123.89  3.000
 8DW  CAB  NAC  CAD  118.27  3.000
 8DW  H13  CAB  CAA  120.30  3.000
 8DW  H13  CAB  NAC  116.66  3.000
 8DW  CAA  CAB  NAC  123.04  3.000
 8DW  CAG  CAA  CAB  119.38  3.000
 8DW  CAB  CAA  CAF  118.11  3.000
 8DW  CAG  CAA  CAF  122.18  3.000
 8DW  NAH  CAG  OAK  123.28  3.000
 8DW  OAK  CAG  CAA  118.97  3.000
 8DW  NAH  CAG  CAA  117.72  3.000
 8DW  CAI  NAH  CAJ  114.91  3.000
 8DW  CAI  NAH  CAG  119.31  3.000
 8DW  CAJ  NAH  CAG  124.91  3.000
 8DW  H16  CAJ  H15  108.15  3.000
 8DW  H16  CAJ  H14  108.69  3.000
 8DW  H15  CAJ  H14  107.53  3.000
 8DW  H16  CAJ  NAH  111.24  3.000
 8DW  H15  CAJ  NAH  109.35  3.000
 8DW  H14  CAJ  NAH  111.75  3.000
 8DW  H19  CAI  H18  108.23  3.000
 8DW  H19  CAI  H17  108.74  3.000
 8DW  H18  CAI  H17  108.38  3.000
 8DW  H19  CAI  NAH  111.59  3.000
 8DW  H18  CAI  NAH  108.83  3.000
 8DW  H17  CAI  NAH  110.98  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
 8DW  CONST_03  CAW  CAV  CAU  CAZ     0.00   0.0  0
 8DW  CONST_04  CAW  CAX  CAY  CAZ     0.00   0.0  0
 8DW  CONST_05  CAT  CAU  CAZ  CAY   180.00   0.0  0
 8DW  CONST_06  CAV  CAU  CAZ  CAY     0.00   0.0  0
 8DW  CONST_07  CAV  CAW  CAX  CAY     0.00   0.0  0
 8DW  CONST_08  CAU  CAZ  CAY  CAX     0.00   0.0  0
 8DW  CONST_09  CAU  CAV  CAW  CAX     0.00   0.0  0
 8DW  CONST_10  CAT  CAU  CAV  CAW   180.00   0.0  0
 8DW  CONST_13  CAO  CAP  CAT  CAU   180.00   0.0  0
 8DW  CONST_14  CAQ  CAP  CAT  CAU     0.00   0.0  0
 8DW  CONST_15  NAR  CAS  CAT  CAU   180.00   0.0  0
 8DW  CONST_16  NAN  CAO  CAP  CAT   180.00   0.0  0
 8DW  CONST_17  NAR  CAO  CAP  CAT     0.00   0.0  0
 8DW  CONST_18  CAL  CAQ  CAP  CAT   180.00   0.0  0
 8DW  CONST_19  CAO  NAR  CAS  CAT     0.00   0.0  0
 8DW  CONST_20  CAM  NAN  CAO  CAP     0.00   0.0  0
 8DW  CONST_21  CAS  NAR  CAO  CAP     0.00   0.0  0
 8DW  CONST_22  CAM  CAL  CAQ  CAP     0.00   0.0  0
 8DW  CONST_23  CAE  CAL  CAQ  CAP   180.00   0.0  0
 8DW  CONST_24  NAR  CAS  CAT  CAP     0.00   0.0  0
 8DW  CONST_25  NAN  CAM  CAL  CAQ     0.00   0.0  0
 8DW  CONST_28  NAN  CAO  CAP  CAQ     0.00   0.0  0
 8DW  CONST_29  NAR  CAO  CAP  CAQ   180.00   0.0  0
 8DW  CONST_30  CAS  CAT  CAP  CAQ   180.00   0.0  0
 8DW  CONST_31  NAN  CAO  NAR  CAS   180.00   0.0  0
 8DW  CONST_32  CAO  CAP  CAT  CAS     0.00   0.0  0
 8DW  CONST_33  CAM  NAN  CAO  NAR   180.00   0.0  0
 8DW  CONST_34  CAL  CAM  NAN  CAO     0.00   0.0  0
 8DW  CONST_35  CAL  CAQ  CAP  CAO     0.00   0.0  0
 8DW  CONST_36  CAE  CAL  CAM  NAN   180.00   0.0  0
 8DW  CONST_39  CAA  CAF  CAE  CAL   180.00   0.0  0
 8DW  CONST_40  NAC  CAD  CAE  CAL   180.00   0.0  0
 8DW  CONST_41  CAB  CAA  CAF  CAE     0.00   0.0  0
 8DW  CONST_42  CAB  NAC  CAD  CAE     0.00   0.0  0
 8DW  CONST_43  NAC  CAB  CAA  CAF     0.00   0.0  0
 8DW  CONST_44  NAC  CAD  CAE  CAF     0.00   0.0  0
 8DW  CONST_45  CAA  CAF  CAE  CAD     0.00   0.0  0
 8DW  CONST_46  CAA  CAB  NAC  CAD     0.00   0.0  0
 8DW  CONST_47  CAT  CAU  CAZ  OBA     0.00   0.0  0
 8DW  CONST_48  CAV  CAU  CAZ  OBA   180.00   0.0  0
 8DW  CONST_49  CAX  CAY  CAZ  OBA   180.00   0.0  0
 8DW  CONST_50  OBC  CAW  CAX  CAY   180.00   0.0  0
 8DW  CONST_51  CAU  CAV  CAW  OBC   180.00   0.0  0
 8DW  CONST_52  CAG  CAA  CAF  CAE   180.00   0.0  0
 8DW  CONST_53  CAG  CAA  CAB  NAC   180.00   0.0  0
 8DW  CONST_54  H6   CAV  CAU  CAZ   180.00   0.0  0
 8DW  CONST_55  H5   CAX  CAY  CAZ   180.00   0.0  0
 8DW  CONST_56  H6   CAV  CAW  CAX   180.00   0.0  0
 8DW  CONST_57  H4   CAY  CAX  CAW   180.00   0.0  0
 8DW  CONST_58  H5   CAX  CAW  CAV   180.00   0.0  0
 8DW  CONST_59  H8   CAS  CAT  CAU     0.00   0.0  0
 8DW  CONST_60  H4   CAY  CAZ  CAU   180.00   0.0  0
 8DW  CONST_61  H7   CAQ  CAP  CAT     0.00   0.0  0
 8DW  CONST_62  H9   NAR  CAS  CAT   180.00   0.0  0
 8DW  CONST_63  H6   CAV  CAU  CAT     0.00   0.0  0
 8DW  CONST_64  H9   NAR  CAO  CAP   180.00   0.0  0
 8DW  CONST_65  H8   CAS  CAT  CAP   180.00   0.0  0
 8DW  CONST_66  H10  CAM  CAL  CAQ   180.00   0.0  0
 8DW  CONST_67  H10  CAM  NAN  CAO   180.00   0.0  0
 8DW  CONST_68  H8   CAS  NAR  CAO   180.00   0.0  0
 8DW  CONST_69  H7   CAQ  CAP  CAO   180.00   0.0  0
 8DW  CONST_70  H9   NAR  CAO  NAN     0.00   0.0  0
 8DW  CONST_71  H7   CAQ  CAL  CAM   180.00   0.0  0
 8DW  CONST_72  H11  CAF  CAE  CAL     0.00   0.0  0
 8DW  CONST_73  H12  CAD  CAE  CAL     0.00   0.0  0
 8DW  CONST_74  H10  CAM  CAL  CAE     0.00   0.0  0
 8DW  CONST_75  H7   CAQ  CAL  CAE     0.00   0.0  0
 8DW  CONST_76  H13  CAB  CAA  CAF   180.00   0.0  0
 8DW  CONST_77  H12  CAD  CAE  CAF   180.00   0.0  0
 8DW  CONST_78  H11  CAF  CAE  CAD   180.00   0.0  0
 8DW  CONST_79  H13  CAB  NAC  CAD   180.00   0.0  0
 8DW  CONST_80  H11  CAF  CAA  CAB   180.00   0.0  0
 8DW  CONST_81  H12  CAD  NAC  CAB   180.00   0.0  0
 8DW  CONST_83  CAI  NAH  CAG  CAA   180.00   0.0  0
 8DW  CONST_85  CAI  NAH  CAG  OAK     0.00   0.0  0
 8DW  Var_01    CAU  CAZ  OBA  CBB  -178.55  30.0  2
 8DW  Var_02    CAY  CAZ  OBA  CBB     1.95  30.0  2
 8DW  Var_03    SBD  OBC  CAW  CAX   107.01  30.0  2
 8DW  Var_04    CAV  CAW  OBC  SBD   -78.01  30.0  2
 8DW  Var_05    NAH  CAG  CAA  CAF    53.55  30.0  2
 8DW  Var_06    OAK  CAG  CAA  CAF  -124.49  30.0  2
 8DW  Var_07    NAH  CAG  CAA  CAB  -133.15  30.0  2
 8DW  Var_08    OAK  CAG  CAA  CAB    48.81  30.0  2
 8DW  Var_09    OBG  SBD  OBC  CAW   -20.20  30.0  3
 8DW  Var_10    FBE  SBD  OBC  CAW    91.46  30.0  3
 8DW  Var_11    OBF  SBD  OBC  CAW  -158.80  30.0  3
 8DW  Var_12    H1   CBB  OBA  CAZ   178.93  30.0  3
 8DW  Var_13    H2   CBB  OBA  CAZ   -62.41  30.0  3
 8DW  Var_14    H3   CBB  OBA  CAZ    60.26  30.0  3
 8DW  Var_15    H14  CAJ  NAH  CAG     5.01  30.0  3
 8DW  Var_16    H15  CAJ  NAH  CAG   123.94  30.0  3
 8DW  Var_17    H16  CAJ  NAH  CAG  -116.67  30.0  3
 8DW  Var_18    H17  CAI  NAH  CAG    31.63  30.0  3
 8DW  Var_19    H18  CAI  NAH  CAG   150.81  30.0  3
 8DW  Var_20    H19  CAI  NAH  CAG   -89.82  30.0  3
 8DW  Var_21    H17  CAI  NAH  CAJ  -158.52  30.0  3
 8DW  Var_22    H18  CAI  NAH  CAJ   -39.34  30.0  3
 8DW  Var_23    H19  CAI  NAH  CAJ    80.03  30.0  3
 8DW  Var_24    H14  CAJ  NAH  CAI  -164.19  30.0  3
 8DW  Var_25    H15  CAJ  NAH  CAI   -45.26  30.0  3
 8DW  Var_26    H16  CAJ  NAH  CAI    74.13  30.0  3

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
 8DW  plan-1  OBA  0.020
 8DW  plan-1  CAZ  0.020
 8DW  plan-1  CAY  0.020
 8DW  plan-1  CAX  0.020
 8DW  plan-1  CAW  0.020
 8DW  plan-1  OBC  0.020
 8DW  plan-1  CAV  0.020
 8DW  plan-1  CAU  0.020
 8DW  plan-1  CAT  0.020
 8DW  plan-1  H4   0.020
 8DW  plan-1  H5   0.020
 8DW  plan-1  H6   0.020
 8DW  plan-2  CAL  0.020
 8DW  plan-2  CAE  0.020
 8DW  plan-2  CAF  0.020
 8DW  plan-2  CAD  0.020
 8DW  plan-2  NAC  0.020
 8DW  plan-2  CAB  0.020
 8DW  plan-2  CAA  0.020
 8DW  plan-2  CAG  0.020
 8DW  plan-2  H11  0.020
 8DW  plan-2  H12  0.020
 8DW  plan-2  H13  0.020
 8DW  plan-3  CAU  0.020
 8DW  plan-3  CAT  0.020
 8DW  plan-3  CAP  0.020
 8DW  plan-3  CAQ  0.020
 8DW  plan-3  CAS  0.020
 8DW  plan-3  NAR  0.020
 8DW  plan-3  CAO  0.020
 8DW  plan-3  NAN  0.020
 8DW  plan-3  CAM  0.020
 8DW  plan-3  CAL  0.020
 8DW  plan-3  CAE  0.020
 8DW  plan-3  H7   0.020
 8DW  plan-3  H8   0.020
 8DW  plan-3  H9   0.020
 8DW  plan-3  H10  0.020
 8DW  plan-4  CAA  0.020
 8DW  plan-4  CAG  0.020
 8DW  plan-4  OAK  0.020
 8DW  plan-4  NAH  0.020
 8DW  plan-4  CAJ  0.020
 8DW  plan-4  CAI  0.020

