# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 06:01:10 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5
#
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
 HRY  HRY  5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one  ligand  72  38  .  2022-07-25  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_HRY
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
 HRY  N1   N   N     0  -0.545   1.6220  -1.6614   0.5842
 HRY  N2   N   N     0  -0.534   1.0452   0.5833   0.0614
 HRY  C1   C   CR16  0  -0.452  -6.0222  -3.0219  -0.6333
 HRY  C2   C   CR16  0  -0.153  -4.7259  -2.6251  -0.5844
 HRY  C3   C   CR6   0  -0.055  -3.8224  -3.1770   0.3618
 HRY  C4   C   CR16  0   0.010  -4.3315  -4.1149   1.2112
 HRY  C6   C   CR6   0   0.089  -2.4125  -2.7620   0.4331
 HRY  C7   C   CR16  0  -0.305  -1.3942  -3.6917   0.7370
 HRY  C8   C   CR16  0  -0.313  -0.0777  -3.3203   0.7991
 HRY  C    C   CR6   0   0.561  -6.5461  -4.0160   0.2624
 HRY  N    N   NR6   0  -0.503  -5.6217  -4.5215   1.1685
 HRY  C20  C   CR16  0  -0.389  -2.0435  -1.4531   0.1953
 HRY  C19  C   CR66  0  -0.017  -0.7023  -1.0527   0.2538
 HRY  C9   C   CR66  0   0.244   0.3121  -1.9860   0.5486
 HRY  C10  C   CR6   0   0.623   1.9270  -0.4037   0.3319
 HRY  N4   N   NT    0  -0.502   3.2336  -0.0369   0.3651
 HRY  C21  C   CH2   0  -0.307   3.6869   1.2396  -0.1595
 HRY  C22  C   CH2   0  -0.329   4.8627   1.7559   0.6616
 HRY  N5   N   NT    0  -0.414   5.9586   0.8129   0.7865
 HRY  C23  C   CH2   0  -0.299   6.7641   0.6620  -0.4173
 HRY  C24  C   CH2   0  -0.269   8.1911   0.2611  -0.0599
 HRY  N6   N   NT    0  -0.411   9.0196   0.0223  -1.2287
 HRY  C25  C   CH3   0  -0.519  10.4256   0.1035  -0.8936
 HRY  C26  C   CH3   0  -0.526   8.7243  -1.2456  -1.8637
 HRY  C27  C   CH2   0  -0.335   5.4480  -0.4405   1.3148
 HRY  C28  C   CH2   0  -0.302   4.2837  -1.0261   0.5203
 HRY  C11  C   CR6   0   0.535  -0.2326   0.2928   0.0224
 HRY  N3   N   NH1   0  -0.667  -1.0914   1.2845  -0.2498
 HRY  C12  C   CH2   0  -0.317  -0.6651   2.6568  -0.4405
 HRY  C13  C   CR6   0   0.052  -1.8228   3.4778  -0.9360
 HRY  C18  C   CR16  0  -0.254  -2.5043   4.3221  -0.0678
 HRY  C17  C   CR6   0  -0.021  -3.5866   5.0539  -0.5336
 HRY  CL   CL  CL    0  -0.128  -4.4265   6.1065   0.5590
 HRY  C14  C   CR16  0  -0.273  -2.2428   3.3748  -2.2598
 HRY  C15  C   CR16  0  -0.246  -3.3267   4.1120  -2.7100
 HRY  C16  C   CR16  0  -0.224  -4.0104   4.9602  -1.8486
 HRY  H1   H   HCR6  0   0.273  -6.7034  -2.6061  -1.3629
 HRY  H2   H   HCR6  0   0.271  -4.3709  -1.8865  -1.2932
 HRY  H3   H   HCR6  0   0.303  -3.7260  -4.5718   1.9814
 HRY  H4   H   HCH3  0   0.261  -6.8927  -5.1174   2.7320
 HRY  H5   H   HCH3  0   0.261  -6.4752  -6.3957   1.5823
 HRY  H6   H   HCH3  0   0.258  -5.2731  -5.8293   2.7496
 HRY  H7   H   HCR6  0   0.257  -1.6535  -4.7302   0.9044
 HRY  H8   H   HCR6  0   0.254   0.6905  -4.0507   1.0191
 HRY  H9   H   HCR6  0   0.248  -2.8198  -0.7300  -0.0256
 HRY  H10  H   HCH2  0   0.224   3.9790   1.1267  -1.2124
 HRY  H11  H   HCH2  0   0.272   2.8717   1.9564  -0.1256
 HRY  H12  H   HCH2  0   0.245   5.2287   2.6842   0.2186
 HRY  H13  H   HCH2  0   0.234   4.5041   1.9990   1.6674
 HRY  H15  H   HCH2  0   0.208   6.3260  -0.0426  -1.1370
 HRY  H16  H   HCH2  0   0.235   6.8011   1.6262  -0.9296
 HRY  H17  H   HCH2  0   0.230   8.6291   1.0846   0.5088
 HRY  H18  H   HCH2  0   0.192   8.1919  -0.6140   0.6126
 HRY  H20  H   HCH3  0   0.190  10.7434  -0.6484  -0.1538
 HRY  H21  H   HCH3  0   0.231  11.0323  -0.0403  -1.7889
 HRY  H22  H   HCH3  0   0.232  10.6594   1.0883  -0.4866
 HRY  H23  H   HCH3  0   0.233   7.6912  -1.2843  -2.2087
 HRY  H24  H   HCH3  0   0.233   9.3633  -1.3795  -2.7377
 HRY  H25  H   HCH3  0   0.190   8.8863  -2.1075  -1.1962
 HRY  H26  H   HCH2  0   0.244   6.2489  -1.1805   1.3655
 HRY  H27  H   HCH2  0   0.236   5.1153  -0.2703   2.3439
 HRY  H28  H   HCH2  0   0.266   3.8921  -1.8940   1.0436
 HRY  H29  H   HCH2  0   0.223   4.6209  -1.3716  -0.4658
 HRY  H30  H   HNH1  0   0.413  -2.0778   1.1239  -0.1386
 HRY  H31  H   HCH2  0   0.256  -0.2696   3.0743   0.4902
 HRY  H32  H   HCH2  0   0.264   0.1500   2.6775  -1.1656
 HRY  H33  H   HCR6  0   0.278  -2.1914   4.4096   0.9648
 HRY  H34  H   HCR6  0   0.263  -1.7173   2.7177  -2.9417
 HRY  H35  H   HCR6  0   0.271  -3.6461   4.0321  -3.7405
 HRY  H36  H   HCR6  0   0.282  -4.8558   5.5366  -2.1991
 HRY  C5   C   CH3   0  -0.518  -6.0967  -5.5242   2.1119
 HRY  O    O   O     0  -0.517  -7.7052  -4.4236   0.2698

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
 HRY  C26  N6   single    1.448  0.020  1.448
 HRY  C15  C16  aromatic  1.389  0.020  1.389
 HRY  C15  C14  aromatic  1.386  0.020  1.386
 HRY  C16  C17  aromatic  1.385  0.020  1.385
 HRY  C14  C13  aromatic  1.393  0.020  1.393
 HRY  N6   C24  single    1.452  0.020  1.452
 HRY  N6   C25  single    1.448  0.020  1.448
 HRY  C24  C23  single    1.525  0.020  1.525
 HRY  C17  C18  aromatic  1.387  0.020  1.387
 HRY  C17  CL   single    1.734  0.020  1.734
 HRY  C13  C18  aromatic  1.390  0.020  1.390
 HRY  C13  C12  single    1.503  0.020  1.503
 HRY  C22  N5   single    1.451  0.020  1.451
 HRY  C22  C21  single    1.524  0.020  1.524
 HRY  C12  N3   single    1.450  0.020  1.450
 HRY  C23  N5   single    1.456  0.020  1.456
 HRY  N5   C27  single    1.453  0.020  1.453
 HRY  C21  N4   single    1.453  0.020  1.453
 HRY  N3   C11  single    1.340  0.020  1.340
 HRY  N2   C11  aromatic  1.311  0.020  1.311
 HRY  N2   C10  aromatic  1.351  0.020  1.351
 HRY  C27  C28  single    1.526  0.020  1.526
 HRY  N4   C28  single    1.451  0.020  1.451
 HRY  N4   C10  single    1.357  0.020  1.357
 HRY  C11  C19  aromatic  1.444  0.020  1.444
 HRY  C10  N1   aromatic  1.319  0.020  1.319
 HRY  C19  C20  aromatic  1.401  0.020  1.401
 HRY  C19  C9   aromatic  1.410  0.020  1.410
 HRY  N1   C9   aromatic  1.350  0.020  1.350
 HRY  C20  C6   aromatic  1.380  0.020  1.380
 HRY  C9   C8   aromatic  1.412  0.020  1.412
 HRY  C6   C3   single    1.472  0.020  1.472
 HRY  C6   C7   aromatic  1.412  0.020  1.412
 HRY  C2   C3   single    1.420  0.020  1.420
 HRY  C2   C1   double    1.357  0.020  1.357
 HRY  C8   C7   aromatic  1.369  0.020  1.369
 HRY  C3   C4   double    1.364  0.020  1.364
 HRY  C1   C    single    1.437  0.020  1.437
 HRY  C4   N    single    1.353  0.020  1.353
 HRY  C    N    single    1.390  0.020  1.390
 HRY  C    O    double    1.229  0.020  1.229
 HRY  N    C5   single    1.456  0.020  1.456
 HRY  C1   H1   single    0.930  0.020  1.080
 HRY  C2   H2   single    0.930  0.020  1.080
 HRY  C4   H3   single    0.930  0.020  1.080
 HRY  C5   H4   single    0.970  0.020  1.090
 HRY  C5   H5   single    0.970  0.020  1.090
 HRY  C5   H6   single    0.970  0.020  1.090
 HRY  C7   H7   single    0.930  0.020  1.080
 HRY  C8   H8   single    0.930  0.020  1.080
 HRY  C20  H9   single    0.930  0.020  1.080
 HRY  C21  H10  single    0.970  0.020  1.090
 HRY  C21  H11  single    0.970  0.020  1.090
 HRY  C22  H12  single    0.970  0.020  1.090
 HRY  C22  H13  single    0.970  0.020  1.090
 HRY  C23  H15  single    0.970  0.020  1.090
 HRY  C23  H16  single    0.970  0.020  1.090
 HRY  C24  H17  single    0.970  0.020  1.090
 HRY  C24  H18  single    0.970  0.020  1.090
 HRY  C25  H20  single    0.970  0.020  1.090
 HRY  C25  H21  single    0.970  0.020  1.090
 HRY  C25  H22  single    0.970  0.020  1.090
 HRY  C26  H23  single    0.970  0.020  1.090
 HRY  C26  H24  single    0.970  0.020  1.090
 HRY  C26  H25  single    0.970  0.020  1.090
 HRY  C27  H26  single    0.970  0.020  1.090
 HRY  C27  H27  single    0.970  0.020  1.090
 HRY  C28  H28  single    0.970  0.020  1.090
 HRY  C28  H29  single    0.970  0.020  1.090
 HRY  N3   H30  single    0.860  0.020  1.020
 HRY  C12  H31  single    0.970  0.020  1.090
 HRY  C12  H32  single    0.970  0.020  1.090
 HRY  C18  H33  single    0.930  0.020  1.080
 HRY  C14  H34  single    0.930  0.020  1.080
 HRY  C15  H35  single    0.930  0.020  1.080
 HRY  C16  H36  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
 HRY  C10  N1   C9   116.66  3.000
 HRY  C11  N2   C10  118.70  3.000
 HRY  H1   C1   C    117.19  3.000
 HRY  H1   C1   C2   120.92  3.000
 HRY  C    C1   C2   121.89  3.000
 HRY  H2   C2   C3   119.50  3.000
 HRY  H2   C2   C1   119.26  3.000
 HRY  C3   C2   C1   121.22  3.000
 HRY  C6   C3   C4   121.43  3.000
 HRY  C4   C3   C2   116.41  3.000
 HRY  C6   C3   C2   122.16  3.000
 HRY  H3   C4   N    115.43  3.000
 HRY  H3   C4   C3   121.69  3.000
 HRY  N    C4   C3   122.87  3.000
 HRY  C20  C6   C7   117.95  3.000
 HRY  C7   C6   C3   121.04  3.000
 HRY  C20  C6   C3   121.01  3.000
 HRY  H7   C7   C8   118.89  3.000
 HRY  H7   C7   C6   119.47  3.000
 HRY  C8   C7   C6   121.63  3.000
 HRY  H8   C8   C9   118.53  3.000
 HRY  H8   C8   C7   120.56  3.000
 HRY  C9   C8   C7   120.90  3.000
 HRY  N    C    O    120.19  3.000
 HRY  O    C    C1   125.25  3.000
 HRY  N    C    C1   114.56  3.000
 HRY  C    N    C5   117.13  3.000
 HRY  C5   N    C4   119.82  3.000
 HRY  C    N    C4   123.05  3.000
 HRY  H9   C20  C19  120.24  3.000
 HRY  H9   C20  C6   118.45  3.000
 HRY  C19  C20  C6   121.31  3.000
 HRY  C11  C19  C9   114.61  3.000
 HRY  C9   C19  C20  120.56  3.000
 HRY  C11  C19  C20  124.83  3.000
 HRY  C19  C9   C8   117.64  3.000
 HRY  C8   C9   N1   119.36  3.000
 HRY  C19  C9   N1   122.99  3.000
 HRY  N4   C10  N2   115.83  3.000
 HRY  N4   C10  N1   118.40  3.000
 HRY  N2   C10  N1   125.75  3.000
 HRY  C28  N4   C21  114.32  3.000
 HRY  C28  N4   C10  121.00  3.000
 HRY  C21  N4   C10  121.94  3.000
 HRY  H11  C21  H10  107.29  3.000
 HRY  H11  C21  C22  109.79  3.000
 HRY  H10  C21  C22  110.24  3.000
 HRY  H11  C21  N4   109.55  3.000
 HRY  H10  C21  N4   109.81  3.000
 HRY  C22  C21  N4   110.11  3.000
 HRY  H13  C22  H12  107.08  3.000
 HRY  H13  C22  N5   108.21  3.000
 HRY  H12  C22  N5   109.53  3.000
 HRY  H13  C22  C21  108.50  3.000
 HRY  H12  C22  C21  109.15  3.000
 HRY  N5   C22  C21  114.13  3.000
 HRY  C27  N5   C23  113.93  3.000
 HRY  C27  N5   C22  109.06  3.000
 HRY  C23  N5   C22  114.45  3.000
 HRY  H16  C23  H15  105.81  3.000
 HRY  H16  C23  C24  108.08  3.000
 HRY  H15  C23  C24  110.99  3.000
 HRY  H16  C23  N5   108.36  3.000
 HRY  H15  C23  N5   112.80  3.000
 HRY  C24  C23  N5   110.56  3.000
 HRY  H18  C24  H17  106.27  3.000
 HRY  H18  C24  N6   111.08  3.000
 HRY  H17  C24  N6   108.31  3.000
 HRY  H18  C24  C23  110.61  3.000
 HRY  H17  C24  C23  107.40  3.000
 HRY  N6   C24  C23  112.86  3.000
 HRY  C26  N6   C25  110.40  3.000
 HRY  C25  N6   C24  111.01  3.000
 HRY  C26  N6   C24  112.36  3.000
 HRY  H22  C25  H21  107.81  3.000
 HRY  H22  C25  H20  107.68  3.000
 HRY  H21  C25  H20  107.50  3.000
 HRY  H22  C25  N6   110.19  3.000
 HRY  H21  C25  N6   110.04  3.000
 HRY  H20  C25  N6   113.41  3.000
 HRY  H25  C26  H24  107.65  3.000
 HRY  H25  C26  H23  107.65  3.000
 HRY  H24  C26  H23  107.29  3.000
 HRY  H25  C26  N6   112.90  3.000
 HRY  H24  C26  N6   109.83  3.000
 HRY  H23  C26  N6   111.29  3.000
 HRY  H27  C27  H26  106.54  3.000
 HRY  H27  C27  C28  108.49  3.000
 HRY  H26  C27  C28  108.90  3.000
 HRY  H27  C27  N5   108.33  3.000
 HRY  H26  C27  N5   110.11  3.000
 HRY  C28  C27  N5   114.19  3.000
 HRY  H29  C28  H28  106.97  3.000
 HRY  H29  C28  C27  110.73  3.000
 HRY  H28  C28  C27  109.31  3.000
 HRY  H29  C28  N4   109.92  3.000
 HRY  H28  C28  N4   109.58  3.000
 HRY  C27  C28  N4   110.26  3.000
 HRY  N3   C11  C19  120.92  3.000
 HRY  C19  C11  N2   121.25  3.000
 HRY  N3   C11  N2   117.83  3.000
 HRY  H30  N3   C12  117.02  3.000
 HRY  H30  N3   C11  119.21  3.000
 HRY  C12  N3   C11  122.61  3.000
 HRY  H32  C12  H31  106.74  3.000
 HRY  H32  C12  C13  110.24  3.000
 HRY  H31  C12  C13  110.51  3.000
 HRY  H32  C12  N3   108.97  3.000
 HRY  H31  C12  N3   110.83  3.000
 HRY  C13  C12  N3   109.50  3.000
 HRY  C14  C13  C18  119.40  3.000
 HRY  C18  C13  C12  120.23  3.000
 HRY  C14  C13  C12  120.34  3.000
 HRY  H33  C18  C17  120.21  3.000
 HRY  H33  C18  C13  120.23  3.000
 HRY  C17  C18  C13  119.57  3.000
 HRY  C16  C17  CL   119.42  3.000
 HRY  CL   C17  C18  119.12  3.000
 HRY  C16  C17  C18  121.46  3.000
 HRY  H34  C14  C15  119.85  3.000
 HRY  H34  C14  C13  119.80  3.000
 HRY  C15  C14  C13  120.35  3.000
 HRY  H35  C15  C16  119.38  3.000
 HRY  H35  C15  C14  120.07  3.000
 HRY  C16  C15  C14  120.56  3.000
 HRY  H36  C16  C15  120.62  3.000
 HRY  H36  C16  C17  120.72  3.000
 HRY  C15  C16  C17  118.66  3.000
 HRY  H6   C5   H5   108.96  3.000
 HRY  H6   C5   H4   109.00  3.000
 HRY  H5   C5   H4   108.81  3.000
 HRY  H6   C5   N    109.07  3.000
 HRY  H5   C5   N    110.47  3.000
 HRY  H4   C5   N    110.51  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
 HRY  CONST_01  C11  N2   C10  N1      0.00   0.0  0
 HRY  CONST_02  C11  C19  C9   N1      0.00   0.0  0
 HRY  CONST_03  C20  C19  C9   N1    180.00   0.0  0
 HRY  CONST_04  C7   C8   C9   N1    180.00   0.0  0
 HRY  CONST_05  C20  C19  C11  N2    180.00   0.0  0
 HRY  CONST_06  C9   C19  C11  N2      0.00   0.0  0
 HRY  CONST_07  C9   N1   C10  N2      0.00   0.0  0
 HRY  CONST_08  C11  C19  C20  C6    180.00   0.0  0
 HRY  CONST_09  C9   C19  C20  C6      0.00   0.0  0
 HRY  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 HRY  CONST_11  C19  C20  C6   C7      0.00   0.0  0
 HRY  CONST_12  C19  C9   C8   C7      0.00   0.0  0
 HRY  CONST_13  C11  C19  C9   C8    180.00   0.0  0
 HRY  CONST_14  C20  C19  C9   C8      0.00   0.0  0
 HRY  CONST_15  C10  N1   C9   C8    180.00   0.0  0
 HRY  CONST_16  C20  C6   C7   C8      0.00   0.0  0
 HRY  CONST_17  C10  N2   C11  C19     0.00   0.0  0
 HRY  CONST_18  C10  N1   C9   C19     0.00   0.0  0
 HRY  CONST_19  C16  C15  C14  C13     0.00   0.0  0
 HRY  CONST_20  C16  C17  C18  C13     0.00   0.0  0
 HRY  CONST_21  C15  C16  C17  C18     0.00   0.0  0
 HRY  CONST_22  C15  C14  C13  C18     0.00   0.0  0
 HRY  CONST_23  C14  C15  C16  C17     0.00   0.0  0
 HRY  CONST_24  C14  C13  C18  C17     0.00   0.0  0
 HRY  CONST_25  C19  C20  C6   C3    180.00   0.0  0
 HRY  CONST_26  C8   C7   C6   C3    180.00   0.0  0
 HRY  CONST_27  N4   C10  N1   C9    180.00   0.0  0
 HRY  CONST_28  C11  N2   C10  N4    180.00   0.0  0
 HRY  CONST_29  C4   N    C    C1      0.00   0.0  0
 HRY  CONST_30  N3   C11  C19  C20     0.00   0.0  0
 HRY  CONST_31  N3   C11  C19  C9    180.00   0.0  0
 HRY  CONST_32  N3   C11  N2   C10   180.00   0.0  0
 HRY  CONST_33  C15  C14  C13  C12   180.00   0.0  0
 HRY  CONST_34  C17  C18  C13  C12   180.00   0.0  0
 HRY  CONST_35  CL   C17  C18  C13   180.00   0.0  0
 HRY  CONST_36  C15  C16  C17  CL    180.00   0.0  0
 HRY  CONST_37  C5   N    C    C1    180.00   0.0  0
 HRY  CONST_38  O    C    N    C4    180.00   0.0  0
 HRY  CONST_39  H8   C8   C9   N1      0.00   0.0  0
 HRY  CONST_40  H9   C20  C6   C3      0.00   0.0  0
 HRY  CONST_41  H7   C7   C6   C3      0.00   0.0  0
 HRY  CONST_42  H35  C15  C14  C13   180.00   0.0  0
 HRY  CONST_43  H36  C16  C17  C18   180.00   0.0  0
 HRY  CONST_44  H34  C14  C13  C18   180.00   0.0  0
 HRY  CONST_45  H33  C18  C13  C14   180.00   0.0  0
 HRY  CONST_46  C12  N3   C11  N2      0.00   0.0  0
 HRY  CONST_47  C12  N3   C11  C19   180.00   0.0  0
 HRY  CONST_48  O    C    N    C5      0.00   0.0  0
 HRY  CONST_49  H30  N3   C11  N2    180.00   0.0  0
 HRY  Var_01    C21  N4   C10  N1    167.18  30.0  2
 HRY  Var_02    C20  C6   C3   C2     35.93  30.0  2
 HRY  Var_03    C22  C21  N4   C10   146.60  30.0  1
 HRY  Var_04    C27  C28  N4   C10  -146.72  30.0  1
 HRY  Var_05    N5   C22  C21  N4     53.73  30.0  1
 HRY  Var_06    N5   C27  C28  N4    -53.04  30.0  1
 HRY  Var_07    C27  N5   C22  C21   -54.50  30.0  1
 HRY  Var_08    C28  C27  N5   C22    54.12  30.0  1
 HRY  Var_09    C24  C23  N5   C22   151.98  30.0  1
 HRY  Var_10    C13  C12  N3   C11   171.31  30.0  1
 HRY  Var_11    C14  C13  C12  N3    -75.60  30.0  2
 HRY  Var_12    H4   C5   N    C4    118.92  30.0  3
 HRY  Var_13    N6   C24  C23  N5    176.70  30.0  2
 HRY  Var_14    C26  N6   C24  C23   -75.66  30.0  1
 HRY  Var_15    H23  C26  N6   C24    60.96  30.0  3
 HRY  Var_16    H20  C25  N6   C24    61.70  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
 HRY  plan-1  C1   0.020
 HRY  plan-1  C2   0.020
 HRY  plan-1  C3   0.020
 HRY  plan-1  C4   0.020
 HRY  plan-1  C6   0.020
 HRY  plan-1  C    0.020
 HRY  plan-1  N    0.020
 HRY  plan-1  H1   0.020
 HRY  plan-1  H2   0.020
 HRY  plan-1  H3   0.020
 HRY  plan-1  C5   0.020
 HRY  plan-1  O    0.020
 HRY  plan-2  C12  0.020
 HRY  plan-2  C13  0.020
 HRY  plan-2  C18  0.020
 HRY  plan-2  C17  0.020
 HRY  plan-2  CL   0.020
 HRY  plan-2  C14  0.020
 HRY  plan-2  C15  0.020
 HRY  plan-2  C16  0.020
 HRY  plan-2  H33  0.020
 HRY  plan-2  H34  0.020
 HRY  plan-2  H35  0.020
 HRY  plan-2  H36  0.020
 HRY  plan-3  N1   0.020
 HRY  plan-3  N2   0.020
 HRY  plan-3  C3   0.020
 HRY  plan-3  C6   0.020
 HRY  plan-3  C7   0.020
 HRY  plan-3  C8   0.020
 HRY  plan-3  C20  0.020
 HRY  plan-3  C19  0.020
 HRY  plan-3  C9   0.020
 HRY  plan-3  C10  0.020
 HRY  plan-3  N4   0.020
 HRY  plan-3  C11  0.020
 HRY  plan-3  N3   0.020
 HRY  plan-3  H7   0.020
 HRY  plan-3  H8   0.020
 HRY  plan-3  H9   0.020
 HRY  plan-4  C11  0.020
 HRY  plan-4  N3   0.020
 HRY  plan-4  C12  0.020
 HRY  plan-4  H30  0.020

