# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:41:37 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)Nc5cncnc5)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
 HAK  HAK  3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide  ligand  56  36  .  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_HAK
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
 HAK  CAH  C  CR16  0  -0.362  -3.5502   0.3278  -0.4235
 HAK  CAI  C  CR56  0   0.386  -4.6668  -0.2981  -0.9738
 HAK  NAT  N  NR5   0  -0.520  -5.9023   0.2121  -1.2549
 HAK  CAU  C  CH3   0  -0.531  -6.3053   1.5805  -1.0462
 HAK  CAS  C  CR15  0  -0.031  -6.6727  -0.7833  -1.7887
 HAK  CAR  C  CR15  0  -0.427  -5.9628  -1.9480  -1.8590
 HAK  CAJ  C  CR56  0   0.054  -4.6658  -1.6626  -1.3376
 HAK  CAK  C  CR16  0  -0.339  -3.4992  -2.4098  -1.1341
 HAK  CAL  C  CR16  0  -0.293  -2.3968  -1.7996  -0.5763
 HAK  CAG  C  CR6   0   0.058  -2.4112  -0.4345  -0.2183
 HAK  CAC  C  CR6   0   0.036  -1.1998   0.1994   0.3407
 HAK  CAB  C  CR16  0  -0.381  -0.6474   1.2947  -0.2684
 HAK  CAD  C  CR66  0   0.150  -0.5693  -0.3285   1.5054
 HAK  NAP  N  N     0  -0.360  -1.1006  -1.3910   2.1394
 HAK  CAO  C  CR16  0  -0.131  -0.4906  -1.8243   3.2087
 HAK  CAN  C  CR16  0  -0.111   0.6792  -1.2051   3.6993
 HAK  NAM  N  N     0  -0.395   1.2136  -0.1689   3.1160
 HAK  CAE  C  CR66  0   0.265   0.6037   0.2968   1.9995
 HAK  CAF  C  CR16  0  -0.408   1.1460   1.4151   1.3451
 HAK  CAA  C  CR6   0   0.359   0.5415   1.9029   0.2084
 HAK  NAQ  N  NH1   0  -0.793   1.0826   2.9597  -0.4966
 HAK  CAV  C  CR6   0   0.200   2.4568   3.1428  -0.6605
 HAK  CBA  C  CR16  0  -0.107   2.9976   4.4247  -0.5894
 HAK  NAZ  N  N     0  -0.393   4.2855   4.6912  -0.7422
 HAK  CAY  C  CR16  0  -0.062   5.1175   3.6773  -0.9381
 HAK  CAX  C  CR16  0  -0.336   4.6921   2.3595  -1.0215
 HAK  CAW  C  CR6   0   0.022   3.3383   2.0844  -0.9081
 HAK  CBB  C  C     0   0.500   2.8015   0.7106  -1.1654
 HAK  OBD  O  O     0  -0.418   2.0366   0.5069  -2.0840
 HAK  NBC  N  NH1   0  -0.714   3.2284  -0.2390  -0.2951
 HAK  CBE  C  CR6   0   0.258   2.6497  -1.4880  -0.0914
 HAK  CBF  C  CR16  0  -0.052   1.7617  -2.1306  -0.9527
 HAK  NBG  N  N     0  -0.382   1.2133  -3.2954  -0.6282
 HAK  CBH  C  CR16  0   0.040   1.5471  -3.8366   0.5290
 HAK  NBI  N  N     0  -0.371   2.3997  -3.3238   1.4045
 HAK  CBJ  C  CR16  0  -0.090   2.9396  -2.1605   1.0956
 HAK  H1   H  HCR6  0   0.264  -3.5689   1.3749  -0.1451
 HAK  H2   H  HCH3  0   0.252  -5.7448   2.2598  -1.6886
 HAK  H3   H  HCH3  0   0.265  -7.3624   1.6809  -1.2766
 HAK  H4   H  HCH3  0   0.253  -6.1509   1.8752  -0.0085
 HAK  H5   H  HCR5  0   0.284  -7.6913  -0.5805  -2.0812
 HAK  H6   H  HCR5  0   0.248  -6.3259  -2.8922  -2.2320
 HAK  H7   H  HCR6  0   0.245  -3.4584  -3.4561  -1.4108
 HAK  H8   H  HCR6  0   0.242  -1.4922  -2.3752  -0.4279
 HAK  H9   H  HCR6  0   0.268  -1.0990   1.6801  -1.1751
 HAK  H10  H  HCR6  0   0.270  -0.9116  -2.6793   3.7248
 HAK  H11  H  HCR6  0   0.273   1.1615  -1.5886   4.5913
 HAK  H12  H  HCR6  0   0.280   2.0394   1.8721   1.7532
 HAK  H13  H  HNH1  0   0.408   0.4832   3.4306  -1.1565
 HAK  H14  H  HCR6  0   0.280   2.3363   5.2649  -0.4035
 HAK  H15  H  HCR6  0   0.273   6.1693   3.9162  -1.0400
 HAK  H16  H  HCR6  0   0.289   5.4090   1.5709  -1.2106
 HAK  H17  H  HNH1  0   0.428   3.8496   0.0697   0.4401
 HAK  H18  H  HCR6  0   0.296   1.4821  -1.7102  -1.9059
 HAK  H19  H  HCR6  0   0.267   1.0882  -4.7844   0.7846
 HAK  H20  H  HCR6  0   0.294   3.6286  -1.7272   1.8147

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
 HAK  CAY  NAZ  aromatic  1.326  0.020  1.326
 HAK  CAY  CAX  aromatic  1.387  0.020  1.387
 HAK  NAZ  CBA  aromatic  1.324  0.020  1.324
 HAK  CBA  CAV  aromatic  1.393  0.020  1.393
 HAK  CAX  CAW  aromatic  1.386  0.020  1.386
 HAK  CAV  CAW  aromatic  1.399  0.020  1.399
 HAK  CAV  NAQ  single    1.396  0.020  1.396
 HAK  CAW  CBB  single    1.497  0.020  1.497
 HAK  NAQ  CAA  single    1.381  0.020  1.381
 HAK  NBC  CBB  single    1.357  0.020  1.357
 HAK  NBC  CBE  single    1.392  0.020  1.392
 HAK  CBB  OBD  double    1.213  0.020  1.213
 HAK  CAF  CAA  aromatic  1.377  0.020  1.377
 HAK  CAF  CAE  aromatic  1.405  0.020  1.405
 HAK  NAM  CAE  aromatic  1.355  0.020  1.355
 HAK  NAM  CAN  aromatic  1.304  0.020  1.304
 HAK  CAA  CAB  aromatic  1.418  0.020  1.418
 HAK  CAE  CAD  aromatic  1.418  0.020  1.418
 HAK  CAN  CAO  aromatic  1.412  0.020  1.412
 HAK  CAB  CAC  aromatic  1.370  0.020  1.370
 HAK  CBE  CBF  aromatic  1.394  0.020  1.394
 HAK  CBE  CBJ  aromatic  1.395  0.020  1.395
 HAK  CAD  CAC  aromatic  1.426  0.020  1.426
 HAK  CAD  NAP  aromatic  1.347  0.020  1.347
 HAK  CAO  NAP  aromatic  1.305  0.020  1.305
 HAK  CAC  CAG  single    1.477  0.020  1.477
 HAK  CAL  CAG  aromatic  1.411  0.020  1.411
 HAK  CAL  CAK  aromatic  1.378  0.020  1.378
 HAK  CBF  NBG  aromatic  1.328  0.020  1.328
 HAK  CBJ  NBI  aromatic  1.319  0.020  1.319
 HAK  CAG  CAH  aromatic  1.386  0.020  1.386
 HAK  CAK  CAJ  aromatic  1.400  0.020  1.400
 HAK  NBG  CBH  aromatic  1.320  0.020  1.320
 HAK  NBI  CBH  aromatic  1.325  0.020  1.325
 HAK  CAH  CAI  aromatic  1.393  0.020  1.393
 HAK  CAJ  CAI  aromatic  1.412  0.020  1.412
 HAK  CAJ  CAR  aromatic  1.427  0.020  1.427
 HAK  CAI  NAT  aromatic  1.366  0.020  1.366
 HAK  CAR  CAS  aromatic  1.366  0.020  1.366
 HAK  NAT  CAS  aromatic  1.367  0.020  1.367
 HAK  NAT  CAU  single    1.442  0.020  1.442
 HAK  CAH  H1   single    0.930  0.020  1.080
 HAK  CAU  H2   single    0.970  0.020  1.090
 HAK  CAU  H3   single    0.970  0.020  1.090
 HAK  CAU  H4   single    0.970  0.020  1.090
 HAK  CAS  H5   single    0.930  0.020  1.080
 HAK  CAR  H6   single    0.930  0.020  1.080
 HAK  CAK  H7   single    0.930  0.020  1.080
 HAK  CAL  H8   single    0.930  0.020  1.080
 HAK  CAB  H9   single    0.930  0.020  1.080
 HAK  CAO  H10  single    0.930  0.020  1.080
 HAK  CAN  H11  single    0.930  0.020  1.080
 HAK  CAF  H12  single    0.930  0.020  1.080
 HAK  NAQ  H13  single    0.890  0.020  1.040
 HAK  CBA  H14  single    0.930  0.020  1.080
 HAK  CAY  H15  single    0.930  0.020  1.080
 HAK  CAX  H16  single    0.930  0.020  1.080
 HAK  NBC  H17  single    0.860  0.020  1.020
 HAK  CBF  H18  single    0.930  0.020  1.080
 HAK  CBH  H19  single    0.930  0.020  1.080
 HAK  CBJ  H20  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
 HAK  H1   CAH  CAG  120.51  3.000
 HAK  H1   CAH  CAI  121.45  3.000
 HAK  CAG  CAH  CAI  118.04  3.000
 HAK  CAJ  CAI  NAT  107.97  3.000
 HAK  NAT  CAI  CAH  129.67  3.000
 HAK  CAJ  CAI  CAH  122.36  3.000
 HAK  CAS  NAT  CAU  126.16  3.000
 HAK  CAU  NAT  CAI  125.28  3.000
 HAK  CAS  NAT  CAI  108.55  3.000
 HAK  H4   CAU  H3   108.35  3.000
 HAK  H4   CAU  H2   108.65  3.000
 HAK  H3   CAU  H2   108.53  3.000
 HAK  H4   CAU  NAT  110.79  3.000
 HAK  H3   CAU  NAT  109.21  3.000
 HAK  H2   CAU  NAT  111.25  3.000
 HAK  H5   CAS  CAR  129.57  3.000
 HAK  H5   CAS  NAT  120.07  3.000
 HAK  CAR  CAS  NAT  110.36  3.000
 HAK  H6   CAR  CAJ  127.42  3.000
 HAK  H6   CAR  CAS  126.13  3.000
 HAK  CAJ  CAR  CAS  106.45  3.000
 HAK  CAK  CAJ  CAR  134.73  3.000
 HAK  CAR  CAJ  CAI  106.66  3.000
 HAK  CAK  CAJ  CAI  118.61  3.000
 HAK  H7   CAK  CAL  120.07  3.000
 HAK  H7   CAK  CAJ  120.65  3.000
 HAK  CAL  CAK  CAJ  119.28  3.000
 HAK  H8   CAL  CAG  119.21  3.000
 HAK  H8   CAL  CAK  119.25  3.000
 HAK  CAG  CAL  CAK  121.53  3.000
 HAK  CAC  CAG  CAL  120.18  3.000
 HAK  CAL  CAG  CAH  120.19  3.000
 HAK  CAC  CAG  CAH  119.60  3.000
 HAK  CAD  CAC  CAB  118.75  3.000
 HAK  CAD  CAC  CAG  120.86  3.000
 HAK  CAB  CAC  CAG  120.38  3.000
 HAK  H9   CAB  CAA  118.56  3.000
 HAK  H9   CAB  CAC  119.23  3.000
 HAK  CAA  CAB  CAC  122.12  3.000
 HAK  CAE  CAD  NAP  120.68  3.000
 HAK  NAP  CAD  CAC  120.15  3.000
 HAK  CAE  CAD  CAC  119.16  3.000
 HAK  CAO  NAP  CAD  117.61  3.000
 HAK  H10  CAO  CAN  120.16  3.000
 HAK  H10  CAO  NAP  118.07  3.000
 HAK  CAN  CAO  NAP  121.76  3.000
 HAK  H11  CAN  NAM  117.83  3.000
 HAK  H11  CAN  CAO  119.96  3.000
 HAK  NAM  CAN  CAO  122.20  3.000
 HAK  CAE  NAM  CAN  117.22  3.000
 HAK  CAF  CAE  NAM  118.93  3.000
 HAK  NAM  CAE  CAD  120.53  3.000
 HAK  CAF  CAE  CAD  120.53  3.000
 HAK  H12  CAF  CAA  121.58  3.000
 HAK  H12  CAF  CAE  118.61  3.000
 HAK  CAA  CAF  CAE  119.81  3.000
 HAK  NAQ  CAA  CAF  121.37  3.000
 HAK  CAF  CAA  CAB  119.59  3.000
 HAK  NAQ  CAA  CAB  119.02  3.000
 HAK  H13  NAQ  CAV  116.56  3.000
 HAK  H13  NAQ  CAA  117.30  3.000
 HAK  CAV  NAQ  CAA  123.10  3.000
 HAK  CAW  CAV  CBA  117.42  3.000
 HAK  CAW  CAV  NAQ  122.80  3.000
 HAK  CBA  CAV  NAQ  119.79  3.000
 HAK  H14  CBA  NAZ  117.17  3.000
 HAK  H14  CBA  CAV  118.99  3.000
 HAK  NAZ  CBA  CAV  123.84  3.000
 HAK  CAY  NAZ  CBA  118.25  3.000
 HAK  H15  CAY  CAX  120.10  3.000
 HAK  H15  CAY  NAZ  117.02  3.000
 HAK  CAX  CAY  NAZ  122.87  3.000
 HAK  H16  CAX  CAW  121.10  3.000
 HAK  H16  CAX  CAY  119.97  3.000
 HAK  CAW  CAX  CAY  118.89  3.000
 HAK  CBB  CAW  CAX  121.21  3.000
 HAK  CBB  CAW  CAV  119.90  3.000
 HAK  CAX  CAW  CAV  118.66  3.000
 HAK  NBC  CBB  OBD  124.52  3.000
 HAK  OBD  CBB  CAW  120.70  3.000
 HAK  NBC  CBB  CAW  114.78  3.000
 HAK  H17  NBC  CBE  115.04  3.000
 HAK  H17  NBC  CBB  116.49  3.000
 HAK  CBE  NBC  CBB  126.24  3.000
 HAK  CBJ  CBE  CBF  115.85  3.000
 HAK  CBJ  CBE  NBC  118.09  3.000
 HAK  CBF  CBE  NBC  126.03  3.000
 HAK  H18  CBF  NBG  116.80  3.000
 HAK  H18  CBF  CBE  122.11  3.000
 HAK  NBG  CBF  CBE  121.10  3.000
 HAK  CBH  NBG  CBF  117.99  3.000
 HAK  H19  CBH  NBI  117.07  3.000
 HAK  H19  CBH  NBG  117.26  3.000
 HAK  NBI  CBH  NBG  125.67  3.000
 HAK  CBJ  NBI  CBH  116.73  3.000
 HAK  H20  CBJ  NBI  117.16  3.000
 HAK  H20  CBJ  CBE  120.20  3.000
 HAK  NBI  CBJ  CBE  122.64  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
 HAK  CONST_03  CAK  CAL  CAG  CAH     0.00   0.0  0
 HAK  CONST_04  CAK  CAJ  CAI  CAH     0.00   0.0  0
 HAK  CONST_05  CAR  CAJ  CAI  CAH   180.00   0.0  0
 HAK  CONST_06  CAS  NAT  CAI  CAH   180.00   0.0  0
 HAK  CONST_07  CAC  CAG  CAH  CAI   180.00   0.0  0
 HAK  CONST_08  CAL  CAG  CAH  CAI     0.00   0.0  0
 HAK  CONST_09  CAL  CAK  CAJ  CAI     0.00   0.0  0
 HAK  CONST_10  CAS  CAR  CAJ  CAI     0.00   0.0  0
 HAK  CONST_11  CAR  CAS  NAT  CAI     0.00   0.0  0
 HAK  CONST_12  CAG  CAH  CAI  NAT   180.00   0.0  0
 HAK  CONST_13  CAK  CAJ  CAI  NAT   180.00   0.0  0
 HAK  CONST_14  CAR  CAJ  CAI  NAT     0.00   0.0  0
 HAK  CONST_15  CAJ  CAR  CAS  NAT     0.00   0.0  0
 HAK  CONST_16  CAK  CAJ  CAR  CAS   180.00   0.0  0
 HAK  CONST_17  CAJ  CAI  NAT  CAS     0.00   0.0  0
 HAK  CONST_18  CAL  CAK  CAJ  CAR   180.00   0.0  0
 HAK  CONST_19  CAG  CAL  CAK  CAJ     0.00   0.0  0
 HAK  CONST_20  CAG  CAH  CAI  CAJ     0.00   0.0  0
 HAK  CONST_21  CAC  CAG  CAL  CAK   180.00   0.0  0
 HAK  CONST_24  CAA  CAB  CAC  CAG   180.00   0.0  0
 HAK  CONST_25  CAE  CAD  CAC  CAG   180.00   0.0  0
 HAK  CONST_26  NAP  CAD  CAC  CAG     0.00   0.0  0
 HAK  CONST_27  CAF  CAA  CAB  CAC     0.00   0.0  0
 HAK  CONST_28  CAF  CAE  CAD  CAC     0.00   0.0  0
 HAK  CONST_29  NAM  CAE  CAD  CAC   180.00   0.0  0
 HAK  CONST_30  CAO  NAP  CAD  CAC   180.00   0.0  0
 HAK  CONST_31  CAE  CAF  CAA  CAB     0.00   0.0  0
 HAK  CONST_32  CAE  CAD  CAC  CAB     0.00   0.0  0
 HAK  CONST_33  NAP  CAD  CAC  CAB   180.00   0.0  0
 HAK  CONST_34  CAA  CAF  CAE  CAD     0.00   0.0  0
 HAK  CONST_35  CAN  NAM  CAE  CAD     0.00   0.0  0
 HAK  CONST_36  CAA  CAB  CAC  CAD     0.00   0.0  0
 HAK  CONST_37  CAN  CAO  NAP  CAD     0.00   0.0  0
 HAK  CONST_38  CAF  CAE  CAD  NAP   180.00   0.0  0
 HAK  CONST_39  NAM  CAE  CAD  NAP     0.00   0.0  0
 HAK  CONST_40  NAM  CAN  CAO  NAP     0.00   0.0  0
 HAK  CONST_41  CAE  NAM  CAN  CAO     0.00   0.0  0
 HAK  CONST_42  CAE  CAD  NAP  CAO     0.00   0.0  0
 HAK  CONST_43  CAF  CAE  NAM  CAN   180.00   0.0  0
 HAK  CONST_44  CAA  CAF  CAE  NAM   180.00   0.0  0
 HAK  CONST_45  CAY  NAZ  CBA  CAV     0.00   0.0  0
 HAK  CONST_46  CAY  CAX  CAW  CAV     0.00   0.0  0
 HAK  CONST_47  CAX  CAY  NAZ  CBA     0.00   0.0  0
 HAK  CONST_48  CAX  CAW  CAV  CBA     0.00   0.0  0
 HAK  CONST_49  CAW  CAX  CAY  NAZ     0.00   0.0  0
 HAK  CONST_50  CAW  CAV  CBA  NAZ     0.00   0.0  0
 HAK  CONST_51  CBH  NBG  CBF  CBE     0.00   0.0  0
 HAK  CONST_52  CBH  NBI  CBJ  CBE     0.00   0.0  0
 HAK  CONST_53  NBI  CBJ  CBE  CBF     0.00   0.0  0
 HAK  CONST_54  NBI  CBH  NBG  CBF     0.00   0.0  0
 HAK  CONST_55  CBJ  CBE  CBF  NBG     0.00   0.0  0
 HAK  CONST_56  CBJ  NBI  CBH  NBG     0.00   0.0  0
 HAK  CONST_57  CAU  NAT  CAI  CAH     0.00   0.0  0
 HAK  CONST_58  CAJ  CAI  NAT  CAU   180.00   0.0  0
 HAK  CONST_59  CAR  CAS  NAT  CAU   180.00   0.0  0
 HAK  CONST_60  NAQ  CAA  CAB  CAC   180.00   0.0  0
 HAK  CONST_61  NAQ  CAA  CAF  CAE   180.00   0.0  0
 HAK  CONST_62  NAZ  CBA  CAV  NAQ   180.00   0.0  0
 HAK  CONST_63  CAX  CAW  CAV  NAQ   180.00   0.0  0
 HAK  CONST_64  CBB  CAW  CAV  CBA   180.00   0.0  0
 HAK  CONST_65  CBB  CAW  CAX  CAY   180.00   0.0  0
 HAK  CONST_66  NBG  CBF  CBE  NBC   180.00   0.0  0
 HAK  CONST_67  NBI  CBJ  CBE  NBC   180.00   0.0  0
 HAK  CONST_68  H8   CAL  CAG  CAH   180.00   0.0  0
 HAK  CONST_69  H7   CAK  CAJ  CAI   180.00   0.0  0
 HAK  CONST_70  H6   CAR  CAJ  CAI   180.00   0.0  0
 HAK  CONST_71  H5   CAS  NAT  CAI   180.00   0.0  0
 HAK  CONST_72  H1   CAH  CAI  NAT     0.00   0.0  0
 HAK  CONST_73  H9   CAB  CAC  CAG     0.00   0.0  0
 HAK  CONST_74  H12  CAF  CAA  CAB   180.00   0.0  0
 HAK  CONST_75  H10  CAO  NAP  CAD   180.00   0.0  0
 HAK  CONST_76  H11  CAN  CAO  NAP   180.00   0.0  0
 HAK  CONST_77  H16  CAX  CAW  CAV   180.00   0.0  0
 HAK  CONST_78  H15  CAY  NAZ  CBA   180.00   0.0  0
 HAK  CONST_79  H14  CBA  NAZ  CAY   180.00   0.0  0
 HAK  CONST_80  H20  CBJ  CBE  CBF   180.00   0.0  0
 HAK  CONST_81  H19  CBH  NBG  CBF   180.00   0.0  0
 HAK  CONST_82  H18  CBF  NBG  CBH   180.00   0.0  0
 HAK  CONST_86  H17  NBC  CBE  CBF   180.00   0.0  0
 HAK  Var_01    CAV  NAQ  CAA  CAB  -141.99  30.0  1
 HAK  Var_02    CBA  CAV  NAQ  CAA  -140.26  30.0  3
 HAK  Var_03    NBC  CBB  CAW  CAV  -120.97  30.0  2
 HAK  Var_04    H2   CAU  NAT  CAI    65.09  30.0  2

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
 HAK  plan-1  NAQ  0.020
 HAK  plan-1  CAV  0.020
 HAK  plan-1  CBA  0.020
 HAK  plan-1  NAZ  0.020
 HAK  plan-1  CAY  0.020
 HAK  plan-1  CAX  0.020
 HAK  plan-1  CAW  0.020
 HAK  plan-1  CBB  0.020
 HAK  plan-1  H14  0.020
 HAK  plan-1  H15  0.020
 HAK  plan-1  H16  0.020
 HAK  plan-2  NBC  0.020
 HAK  plan-2  CBE  0.020
 HAK  plan-2  CBF  0.020
 HAK  plan-2  NBG  0.020
 HAK  plan-2  CBH  0.020
 HAK  plan-2  NBI  0.020
 HAK  plan-2  CBJ  0.020
 HAK  plan-2  H18  0.020
 HAK  plan-2  H19  0.020
 HAK  plan-2  H20  0.020
 HAK  plan-3  CAH  0.020
 HAK  plan-3  CAI  0.020
 HAK  plan-3  NAT  0.020
 HAK  plan-3  CAU  0.020
 HAK  plan-3  CAS  0.020
 HAK  plan-3  CAR  0.020
 HAK  plan-3  CAJ  0.020
 HAK  plan-3  CAK  0.020
 HAK  plan-3  CAL  0.020
 HAK  plan-3  CAG  0.020
 HAK  plan-3  CAC  0.020
 HAK  plan-3  H1   0.020
 HAK  plan-3  H5   0.020
 HAK  plan-3  H6   0.020
 HAK  plan-3  H7   0.020
 HAK  plan-3  H8   0.020
 HAK  plan-4  CAG  0.020
 HAK  plan-4  CAC  0.020
 HAK  plan-4  CAB  0.020
 HAK  plan-4  CAD  0.020
 HAK  plan-4  NAP  0.020
 HAK  plan-4  CAO  0.020
 HAK  plan-4  CAN  0.020
 HAK  plan-4  NAM  0.020
 HAK  plan-4  CAE  0.020
 HAK  plan-4  CAF  0.020
 HAK  plan-4  CAA  0.020
 HAK  plan-4  NAQ  0.020
 HAK  plan-4  H9   0.020
 HAK  plan-4  H10  0.020
 HAK  plan-4  H11  0.020
 HAK  plan-4  H12  0.020
 HAK  plan-5  CAW  0.020
 HAK  plan-5  CBB  0.020
 HAK  plan-5  OBD  0.020
 HAK  plan-5  NBC  0.020
 HAK  plan-5  CBE  0.020
 HAK  plan-5  H17  0.020

