# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:27:32 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36
#
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
 HAW  HAW  2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide  ligand  61  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HAW
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
 HAW  CAH  C  CR16  0  -0.367  -4.0951   0.6537  -0.5009
 HAW  CAI  C  CR56  0   0.388  -5.2299   0.4477  -1.2807
 HAW  NAT  N  NR5   0  -0.520  -6.1186   1.3549  -1.7837
 HAW  CAU  C  CH3   0  -0.531  -6.0365   2.7842  -1.6120
 HAW  CAS  C  CR15  0  -0.031  -7.0753   0.6804  -2.4895
 HAW  CAR  C  CR15  0  -0.426  -6.8320  -0.6636  -2.4566
 HAW  CAJ  C  CR56  0   0.054  -5.6468  -0.8403  -1.6828
 HAW  CAK  C  CR16  0  -0.338  -4.8867  -1.9455  -1.2817
 HAW  CAL  C  CR16  0  -0.291  -3.7670  -1.7481  -0.5030
 HAW  CAG  C  CR6   0   0.060  -3.3606  -0.4554  -0.1070
 HAW  CAC  C  CR6   0   0.058  -2.1285  -0.2580   0.6827
 HAW  CAB  C  CR16  0  -0.428  -1.1988   0.6627   0.2792
 HAW  CAD  C  CR66  0   0.146  -1.8832  -0.9896   1.8833
 HAW  NAP  N  N     0  -0.360  -2.7985  -1.8597   2.3473
 HAW  CAO  C  CR16  0  -0.134  -2.5174  -2.5077   3.4454
 HAW  CAN  C  CR16  0  -0.112  -1.3002  -2.3104   4.1311
 HAW  NAM  N  N     0  -0.398  -0.4029  -1.4570   3.7217
 HAW  CAE  C  CR66  0   0.269  -0.6745  -0.7636   2.5906
 HAW  CAF  C  CR16  0  -0.424   0.2654   0.1781   2.1370
 HAW  CAA  C  CR6   0   0.415   0.0026   0.9046   0.9974
 HAW  NAQ  N  NH1   0  -0.822   0.8684   1.8262   0.4523
 HAW  CAV  C  CR6   0   0.381   2.0232   2.3260   1.0390
 HAW  CBA  C  CR16  0  -0.297   2.0084   2.7572   2.3673
 HAW  CAZ  C  CR16  0  -0.236   3.1398   3.2872   2.9583
 HAW  CAY  C  CR16  0  -0.255   4.3172   3.4261   2.2344
 HAW  CAX  C  CR16  0  -0.242   4.3534   3.0164   0.9148
 HAW  CAW  C  CR6   0  -0.274   3.2237   2.4586   0.3210
 HAW  SBB  S  S     0   1.386   3.4056   1.8506  -1.3406
 HAW  OBC  O  OS    0  -0.657   2.1549   2.0459  -2.0611
 HAW  OBD  O  OS    0  -0.640   4.6299   2.4064  -1.8855
 HAW  NBE  N  NC1   0  -0.720   3.6588   0.2272  -1.2394
 HAW  CBF  C  CH2   0  -0.366   2.6083  -0.6689  -0.7702
 HAW  CBG  C  CR6   0  -0.014   2.9700  -2.0766  -1.1334
 HAW  CBH  C  CR16  0  -0.045   3.1557  -3.0608  -0.1774
 HAW  NBI  N  N     0  -0.387   3.4696  -4.3121  -0.4930
 HAW  CBJ  C  CR16  0   0.056   3.6036  -4.5792  -1.7810
 HAW  NBK  N  N     0  -0.390   3.4565  -3.7206  -2.7815
 HAW  CBL  C  CR16  0  -0.017   3.1424  -2.4769  -2.4529
 HAW  H1   H  HCR6  0   0.267  -3.7980   1.6487  -0.1919
 HAW  H2   H  HCH3  0   0.253  -5.1265   3.1812  -2.0621
 HAW  H3   H  HCH3  0   0.265  -6.8915   3.2513  -2.0930
 HAW  H4   H  HCH3  0   0.253  -6.0475   3.0505  -0.5551
 HAW  H5   H  HCR5  0   0.284  -7.8748   1.2222  -2.9706
 HAW  H6   H  HCR5  0   0.248  -7.4298  -1.4290  -2.9251
 HAW  H7   H  HCR6  0   0.246  -5.1713  -2.9471  -1.5792
 HAW  H8   H  HCR6  0   0.241  -3.1760  -2.6020  -0.2020
 HAW  H9   H  HCR6  0   0.275  -1.3701   1.2180  -0.6362
 HAW  H10  H  HCR6  0   0.271  -3.2517  -3.2072   3.8277
 HAW  H11  H  HCR6  0   0.274  -1.0894  -2.8724   5.0341
 HAW  H12  H  HCR6  0   0.282   1.1798   0.2950   2.7026
 HAW  H13  H  HNH1  0   0.413   0.7183   2.0630  -0.5168
 HAW  H14  H  HCR6  0   0.294   1.0889   2.6969   2.9344
 HAW  H15  H  HCR6  0   0.276   3.0925   3.6162   3.9879
 HAW  H16  H  HCR6  0   0.273   5.1986   3.8545   2.6903
 HAW  H17  H  HCR6  0   0.289   5.2672   3.1247   0.3476
 HAW  H18  H  HNC1  0   0.423   4.5753   0.0177  -0.8558
 HAW  H19  H  HCH2  0   0.266   2.4523  -0.5979   0.3110
 HAW  H20  H  HCH2  0   0.287   1.6730  -0.3978  -1.2599
 HAW  H21  H  HCR6  0   0.278   3.0493  -2.8316   0.8785
 HAW  H22  H  HCR6  0   0.269   3.8590  -5.5987  -2.0467
 HAW  H23  H  HCR6  0   0.281   3.0215  -1.7674  -3.2651

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
 HAW  CAZ  CAY  aromatic  1.389  0.020  1.389
 HAW  CAZ  CBA  aromatic  1.382  0.020  1.382
 HAW  CAY  CAX  aromatic  1.382  0.020  1.382
 HAW  CBA  CAV  aromatic  1.397  0.020  1.397
 HAW  CAX  CAW  aromatic  1.393  0.020  1.393
 HAW  CAV  CAW  aromatic  1.405  0.020  1.405
 HAW  CAV  NAQ  single    1.388  0.020  1.388
 HAW  CAW  SBB  single    1.779  0.020  1.779
 HAW  NAQ  CAA  single    1.377  0.020  1.377
 HAW  OBC  SBB  double    1.457  0.020  1.457
 HAW  CAF  CAA  aromatic  1.377  0.020  1.377
 HAW  CAF  CAE  aromatic  1.406  0.020  1.406
 HAW  CAA  CAB  aromatic  1.420  0.020  1.420
 HAW  NAM  CAE  aromatic  1.354  0.020  1.354
 HAW  NAM  CAN  aromatic  1.304  0.020  1.304
 HAW  SBB  OBD  double    1.451  0.020  1.451
 HAW  SBB  NBE  single    1.646  0.020  1.646
 HAW  CAE  CAD  aromatic  1.419  0.020  1.419
 HAW  CAN  CAO  aromatic  1.411  0.020  1.411
 HAW  CAB  CAC  aromatic  1.369  0.020  1.369
 HAW  CAD  CAC  aromatic  1.427  0.020  1.427
 HAW  CAD  NAP  aromatic  1.345  0.020  1.345
 HAW  CAC  CAG  single    1.477  0.020  1.477
 HAW  CAO  NAP  aromatic  1.306  0.020  1.306
 HAW  CAL  CAG  aromatic  1.412  0.020  1.412
 HAW  CAL  CAK  aromatic  1.378  0.020  1.378
 HAW  NBE  CBF  single    1.458  0.020  1.458
 HAW  CBF  CBG  single    1.498  0.020  1.498
 HAW  CAG  CAH  aromatic  1.387  0.020  1.387
 HAW  CAK  CAJ  aromatic  1.400  0.020  1.400
 HAW  CBG  CBH  aromatic  1.385  0.020  1.385
 HAW  CBG  CBL  aromatic  1.390  0.020  1.390
 HAW  CBH  NBI  aromatic  1.328  0.020  1.328
 HAW  CAH  CAI  aromatic  1.392  0.020  1.392
 HAW  CAJ  CAI  aromatic  1.412  0.020  1.412
 HAW  CAJ  CAR  aromatic  1.426  0.020  1.426
 HAW  CAI  NAT  aromatic  1.366  0.020  1.366
 HAW  CBL  NBK  aromatic  1.324  0.020  1.324
 HAW  CAR  CAS  aromatic  1.366  0.020  1.366
 HAW  NBI  CBJ  aromatic  1.322  0.020  1.322
 HAW  NBK  CBJ  aromatic  1.327  0.020  1.327
 HAW  NAT  CAS  aromatic  1.367  0.020  1.367
 HAW  NAT  CAU  single    1.442  0.020  1.442
 HAW  CAH  H1   single    0.930  0.020  1.080
 HAW  CAU  H2   single    0.970  0.020  1.090
 HAW  CAU  H3   single    0.970  0.020  1.090
 HAW  CAU  H4   single    0.970  0.020  1.090
 HAW  CAS  H5   single    0.930  0.020  1.080
 HAW  CAR  H6   single    0.930  0.020  1.080
 HAW  CAK  H7   single    0.930  0.020  1.080
 HAW  CAL  H8   single    0.930  0.020  1.080
 HAW  CAB  H9   single    0.930  0.020  1.080
 HAW  CAO  H10  single    0.930  0.020  1.080
 HAW  CAN  H11  single    0.930  0.020  1.080
 HAW  CAF  H12  single    0.930  0.020  1.080
 HAW  NAQ  H13  single    0.860  0.020  1.020
 HAW  CBA  H14  single    0.930  0.020  1.080
 HAW  CAZ  H15  single    0.930  0.020  1.080
 HAW  CAY  H16  single    0.930  0.020  1.080
 HAW  CAX  H17  single    0.930  0.020  1.080
 HAW  NBE  H18  single    0.890  0.020  1.040
 HAW  CBF  H19  single    0.970  0.020  1.090
 HAW  CBF  H20  single    0.970  0.020  1.090
 HAW  CBH  H21  single    0.930  0.020  1.080
 HAW  CBJ  H22  single    0.930  0.020  1.080
 HAW  CBL  H23  single    0.930  0.020  1.080

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
 HAW  H1   CAH  CAG  120.54  3.000
 HAW  H1   CAH  CAI  121.27  3.000
 HAW  CAG  CAH  CAI  118.18  3.000
 HAW  CAJ  CAI  NAT  107.98  3.000
 HAW  NAT  CAI  CAH  129.67  3.000
 HAW  CAJ  CAI  CAH  122.35  3.000
 HAW  CAS  NAT  CAU  126.19  3.000
 HAW  CAU  NAT  CAI  125.27  3.000
 HAW  CAS  NAT  CAI  108.53  3.000
 HAW  H4   CAU  H3   108.44  3.000
 HAW  H4   CAU  H2   108.65  3.000
 HAW  H3   CAU  H2   108.52  3.000
 HAW  H4   CAU  NAT  110.92  3.000
 HAW  H3   CAU  NAT  109.18  3.000
 HAW  H2   CAU  NAT  111.06  3.000
 HAW  H5   CAS  CAR  129.54  3.000
 HAW  H5   CAS  NAT  120.07  3.000
 HAW  CAR  CAS  NAT  110.39  3.000
 HAW  H6   CAR  CAJ  127.47  3.000
 HAW  H6   CAR  CAS  126.10  3.000
 HAW  CAJ  CAR  CAS  106.43  3.000
 HAW  CAK  CAJ  CAR  134.77  3.000
 HAW  CAR  CAJ  CAI  106.66  3.000
 HAW  CAK  CAJ  CAI  118.56  3.000
 HAW  H7   CAK  CAL  120.08  3.000
 HAW  H7   CAK  CAJ  120.58  3.000
 HAW  CAL  CAK  CAJ  119.33  3.000
 HAW  H8   CAL  CAG  119.19  3.000
 HAW  H8   CAL  CAK  119.22  3.000
 HAW  CAG  CAL  CAK  121.57  3.000
 HAW  CAC  CAG  CAL  120.84  3.000
 HAW  CAL  CAG  CAH  120.00  3.000
 HAW  CAC  CAG  CAH  119.12  3.000
 HAW  CAD  CAC  CAB  118.42  3.000
 HAW  CAD  CAC  CAG  121.65  3.000
 HAW  CAB  CAC  CAG  119.92  3.000
 HAW  H9   CAB  CAA  118.24  3.000
 HAW  H9   CAB  CAC  119.07  3.000
 HAW  CAA  CAB  CAC  122.67  3.000
 HAW  CAE  CAD  NAP  120.71  3.000
 HAW  NAP  CAD  CAC  120.32  3.000
 HAW  CAE  CAD  CAC  118.96  3.000
 HAW  CAO  NAP  CAD  117.69  3.000
 HAW  H10  CAO  CAN  120.22  3.000
 HAW  H10  CAO  NAP  118.11  3.000
 HAW  CAN  CAO  NAP  121.67  3.000
 HAW  H11  CAN  NAM  117.82  3.000
 HAW  H11  CAN  CAO  120.00  3.000
 HAW  NAM  CAN  CAO  122.18  3.000
 HAW  CAE  NAM  CAN  117.34  3.000
 HAW  CAF  CAE  NAM  118.59  3.000
 HAW  NAM  CAE  CAD  120.38  3.000
 HAW  CAF  CAE  CAD  121.03  3.000
 HAW  H12  CAF  CAA  122.49  3.000
 HAW  H12  CAF  CAE  117.97  3.000
 HAW  CAA  CAF  CAE  119.54  3.000
 HAW  NAQ  CAA  CAF  124.11  3.000
 HAW  CAF  CAA  CAB  119.35  3.000
 HAW  NAQ  CAA  CAB  116.46  3.000
 HAW  H13  NAQ  CAV  116.44  3.000
 HAW  H13  NAQ  CAA  116.35  3.000
 HAW  CAV  NAQ  CAA  126.63  3.000
 HAW  CAW  CAV  CBA  117.77  3.000
 HAW  CAW  CAV  NAQ  121.91  3.000
 HAW  CBA  CAV  NAQ  120.28  3.000
 HAW  H14  CBA  CAZ  119.53  3.000
 HAW  H14  CBA  CAV  119.36  3.000
 HAW  CAZ  CBA  CAV  121.09  3.000
 HAW  H15  CAZ  CAY  120.18  3.000
 HAW  H15  CAZ  CBA  119.19  3.000
 HAW  CAY  CAZ  CBA  120.62  3.000
 HAW  H16  CAY  CAX  119.93  3.000
 HAW  H16  CAY  CAZ  120.72  3.000
 HAW  CAX  CAY  CAZ  119.35  3.000
 HAW  H17  CAX  CAW  120.14  3.000
 HAW  H17  CAX  CAY  119.56  3.000
 HAW  CAW  CAX  CAY  120.30  3.000
 HAW  SBB  CAW  CAX  116.89  3.000
 HAW  SBB  CAW  CAV  122.18  3.000
 HAW  CAX  CAW  CAV  120.85  3.000
 HAW  NBE  SBB  OBD  105.73  3.000
 HAW  NBE  SBB  OBC  107.14  3.000
 HAW  OBD  SBB  OBC  119.17  3.000
 HAW  NBE  SBB  CAW  107.18  3.000
 HAW  OBD  SBB  CAW  107.83  3.000
 HAW  OBC  SBB  CAW  109.17  3.000
 HAW  H18  NBE  CBF  113.70  3.000
 HAW  H18  NBE  SBB  111.44  3.000
 HAW  CBF  NBE  SBB  121.00  3.000
 HAW  H20  CBF  H19  107.77  3.000
 HAW  H20  CBF  CBG  109.39  3.000
 HAW  H19  CBF  CBG  109.56  3.000
 HAW  H20  CBF  NBE  108.71  3.000
 HAW  H19  CBF  NBE  112.37  3.000
 HAW  CBG  CBF  NBE  109.00  3.000
 HAW  CBL  CBG  CBH  115.73  3.000
 HAW  CBL  CBG  CBF  122.06  3.000
 HAW  CBH  CBG  CBF  122.21  3.000
 HAW  H21  CBH  NBI  116.94  3.000
 HAW  H21  CBH  CBG  120.55  3.000
 HAW  NBI  CBH  CBG  122.51  3.000
 HAW  CBJ  NBI  CBH  116.47  3.000
 HAW  H22  CBJ  NBK  116.74  3.000
 HAW  H22  CBJ  NBI  116.91  3.000
 HAW  NBK  CBJ  NBI  126.35  3.000
 HAW  CBL  NBK  CBJ  116.55  3.000
 HAW  H23  CBL  NBK  117.05  3.000
 HAW  H23  CBL  CBG  120.56  3.000
 HAW  NBK  CBL  CBG  122.39  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
 HAW  CONST_03  CAK  CAL  CAG  CAH    0.00   0.0  0
 HAW  CONST_04  CAK  CAJ  CAI  CAH    0.00   0.0  0
 HAW  CONST_05  CAR  CAJ  CAI  CAH  180.00   0.0  0
 HAW  CONST_06  CAS  NAT  CAI  CAH  180.00   0.0  0
 HAW  CONST_07  CAC  CAG  CAH  CAI  180.00   0.0  0
 HAW  CONST_08  CAL  CAG  CAH  CAI    0.00   0.0  0
 HAW  CONST_09  CAL  CAK  CAJ  CAI    0.00   0.0  0
 HAW  CONST_10  CAS  CAR  CAJ  CAI    0.00   0.0  0
 HAW  CONST_11  CAR  CAS  NAT  CAI    0.00   0.0  0
 HAW  CONST_12  CAG  CAH  CAI  NAT  180.00   0.0  0
 HAW  CONST_13  CAK  CAJ  CAI  NAT  180.00   0.0  0
 HAW  CONST_14  CAR  CAJ  CAI  NAT    0.00   0.0  0
 HAW  CONST_15  CAJ  CAR  CAS  NAT    0.00   0.0  0
 HAW  CONST_16  CAK  CAJ  CAR  CAS  180.00   0.0  0
 HAW  CONST_17  CAJ  CAI  NAT  CAS    0.00   0.0  0
 HAW  CONST_18  CAL  CAK  CAJ  CAR  180.00   0.0  0
 HAW  CONST_19  CAG  CAL  CAK  CAJ    0.00   0.0  0
 HAW  CONST_20  CAG  CAH  CAI  CAJ    0.00   0.0  0
 HAW  CONST_21  CAC  CAG  CAL  CAK  180.00   0.0  0
 HAW  CONST_24  CAA  CAB  CAC  CAG  180.00   0.0  0
 HAW  CONST_25  CAE  CAD  CAC  CAG  180.00   0.0  0
 HAW  CONST_26  NAP  CAD  CAC  CAG    0.00   0.0  0
 HAW  CONST_27  CAF  CAA  CAB  CAC    0.00   0.0  0
 HAW  CONST_28  CAF  CAE  CAD  CAC    0.00   0.0  0
 HAW  CONST_29  NAM  CAE  CAD  CAC  180.00   0.0  0
 HAW  CONST_30  CAO  NAP  CAD  CAC  180.00   0.0  0
 HAW  CONST_31  CAE  CAF  CAA  CAB    0.00   0.0  0
 HAW  CONST_32  CAE  CAD  CAC  CAB    0.00   0.0  0
 HAW  CONST_33  NAP  CAD  CAC  CAB  180.00   0.0  0
 HAW  CONST_34  CAA  CAF  CAE  CAD    0.00   0.0  0
 HAW  CONST_35  CAN  NAM  CAE  CAD    0.00   0.0  0
 HAW  CONST_36  CAA  CAB  CAC  CAD    0.00   0.0  0
 HAW  CONST_37  CAN  CAO  NAP  CAD    0.00   0.0  0
 HAW  CONST_38  CAF  CAE  CAD  NAP  180.00   0.0  0
 HAW  CONST_39  NAM  CAE  CAD  NAP    0.00   0.0  0
 HAW  CONST_40  NAM  CAN  CAO  NAP    0.00   0.0  0
 HAW  CONST_41  CAE  NAM  CAN  CAO    0.00   0.0  0
 HAW  CONST_42  CAE  CAD  NAP  CAO    0.00   0.0  0
 HAW  CONST_43  CAF  CAE  NAM  CAN  180.00   0.0  0
 HAW  CONST_44  CAA  CAF  CAE  NAM  180.00   0.0  0
 HAW  CONST_45  CAY  CAZ  CBA  CAV    0.00   0.0  0
 HAW  CONST_46  CAY  CAX  CAW  CAV    0.00   0.0  0
 HAW  CONST_47  CAX  CAY  CAZ  CBA    0.00   0.0  0
 HAW  CONST_48  CAX  CAW  CAV  CBA    0.00   0.0  0
 HAW  CONST_49  CAW  CAX  CAY  CAZ    0.00   0.0  0
 HAW  CONST_50  CAW  CAV  CBA  CAZ    0.00   0.0  0
 HAW  CONST_51  CBJ  NBI  CBH  CBG    0.00   0.0  0
 HAW  CONST_52  CBJ  NBK  CBL  CBG    0.00   0.0  0
 HAW  CONST_53  NBK  CBL  CBG  CBH    0.00   0.0  0
 HAW  CONST_54  NBK  CBJ  NBI  CBH    0.00   0.0  0
 HAW  CONST_55  CBL  CBG  CBH  NBI    0.00   0.0  0
 HAW  CONST_56  CBL  NBK  CBJ  NBI    0.00   0.0  0
 HAW  CONST_57  CAU  NAT  CAI  CAH    0.00   0.0  0
 HAW  CONST_58  CAJ  CAI  NAT  CAU  180.00   0.0  0
 HAW  CONST_59  CAR  CAS  NAT  CAU  180.00   0.0  0
 HAW  CONST_60  NAQ  CAA  CAB  CAC  180.00   0.0  0
 HAW  CONST_61  NAQ  CAA  CAF  CAE  180.00   0.0  0
 HAW  CONST_62  CAZ  CBA  CAV  NAQ  180.00   0.0  0
 HAW  CONST_63  CAX  CAW  CAV  NAQ  180.00   0.0  0
 HAW  CONST_64  SBB  CAW  CAV  CBA  180.00   0.0  0
 HAW  CONST_65  SBB  CAW  CAX  CAY  180.00   0.0  0
 HAW  CONST_66  NBI  CBH  CBG  CBF  180.00   0.0  0
 HAW  CONST_67  NBK  CBL  CBG  CBF  180.00   0.0  0
 HAW  CONST_68  H8   CAL  CAG  CAH  180.00   0.0  0
 HAW  CONST_69  H7   CAK  CAJ  CAI  180.00   0.0  0
 HAW  CONST_70  H6   CAR  CAJ  CAI  180.00   0.0  0
 HAW  CONST_71  H5   CAS  NAT  CAI  180.00   0.0  0
 HAW  CONST_72  H1   CAH  CAI  NAT    0.00   0.0  0
 HAW  CONST_73  H9   CAB  CAC  CAG    0.00   0.0  0
 HAW  CONST_74  H12  CAF  CAA  CAB  180.00   0.0  0
 HAW  CONST_75  H10  CAO  NAP  CAD  180.00   0.0  0
 HAW  CONST_76  H11  CAN  CAO  NAP  180.00   0.0  0
 HAW  CONST_77  H15  CAZ  CBA  CAV  180.00   0.0  0
 HAW  CONST_78  H17  CAX  CAW  CAV  180.00   0.0  0
 HAW  CONST_79  H16  CAY  CAZ  CBA  180.00   0.0  0
 HAW  CONST_80  H14  CBA  CAZ  CAY  180.00   0.0  0
 HAW  CONST_81  H23  CBL  CBG  CBH  180.00   0.0  0
 HAW  CONST_82  H22  CBJ  NBI  CBH  180.00   0.0  0
 HAW  CONST_83  H21  CBH  NBI  CBJ  180.00   0.0  0
 HAW  Var_01    CAV  NAQ  CAA  CAB  172.69  30.0  1
 HAW  Var_02    CBA  CAV  NAQ  CAA  -46.45  30.0  1
 HAW  Var_03    OBC  SBB  CAW  CAV   36.45  30.0  2
 HAW  Var_04    CBH  CBG  CBF  NBE  119.08  30.0  2
 HAW  Var_05    H2   CAU  NAT  CAI   62.08  30.0  2
 HAW  Var_06    CBF  NBE  SBB  CAW   67.28  30.0  3
 HAW  Var_07    CBG  CBF  NBE  SBB  164.56  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
 HAW  plan-1  NAQ  0.020
 HAW  plan-1  CAV  0.020
 HAW  plan-1  CBA  0.020
 HAW  plan-1  CAZ  0.020
 HAW  plan-1  CAY  0.020
 HAW  plan-1  CAX  0.020
 HAW  plan-1  CAW  0.020
 HAW  plan-1  SBB  0.020
 HAW  plan-1  H14  0.020
 HAW  plan-1  H15  0.020
 HAW  plan-1  H16  0.020
 HAW  plan-1  H17  0.020
 HAW  plan-2  CBF  0.020
 HAW  plan-2  CBG  0.020
 HAW  plan-2  CBH  0.020
 HAW  plan-2  NBI  0.020
 HAW  plan-2  CBJ  0.020
 HAW  plan-2  NBK  0.020
 HAW  plan-2  CBL  0.020
 HAW  plan-2  H21  0.020
 HAW  plan-2  H22  0.020
 HAW  plan-2  H23  0.020
 HAW  plan-3  CAH  0.020
 HAW  plan-3  CAI  0.020
 HAW  plan-3  NAT  0.020
 HAW  plan-3  CAU  0.020
 HAW  plan-3  CAS  0.020
 HAW  plan-3  CAR  0.020
 HAW  plan-3  CAJ  0.020
 HAW  plan-3  CAK  0.020
 HAW  plan-3  CAL  0.020
 HAW  plan-3  CAG  0.020
 HAW  plan-3  CAC  0.020
 HAW  plan-3  H1   0.020
 HAW  plan-3  H5   0.020
 HAW  plan-3  H6   0.020
 HAW  plan-3  H7   0.020
 HAW  plan-3  H8   0.020
 HAW  plan-4  CAG  0.020
 HAW  plan-4  CAC  0.020
 HAW  plan-4  CAB  0.020
 HAW  plan-4  CAD  0.020
 HAW  plan-4  NAP  0.020
 HAW  plan-4  CAO  0.020
 HAW  plan-4  CAN  0.020
 HAW  plan-4  NAM  0.020
 HAW  plan-4  CAE  0.020
 HAW  plan-4  CAF  0.020
 HAW  plan-4  CAA  0.020
 HAW  plan-4  NAQ  0.020
 HAW  plan-4  H9   0.020
 HAW  plan-4  H10  0.020
 HAW  plan-4  H11  0.020
 HAW  plan-4  H12  0.020

