# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:09:00 2021
#   Inital geometry file: a 187 line input string
#   Ligand name: {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
#
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
 QH4  QH4  {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile  ligand  80  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QH4
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
 QH4  C18  C  CH2   0  -0.545  24.8354   0.9216  -20.0153
 QH4  N5   N  N     0  -0.516  24.5717   4.3955  -22.3807
 QH4  C14  C  CH2   0  -0.342  26.9146   0.9882  -22.7030
 QH4  C13  C  CH2   0  -0.291  26.2167   2.3281  -22.5849
 QH4  C17  C  CH2   0  -0.336  24.2641   0.8285  -22.4932
 QH4  C16  C  CH1   0  -0.112  25.0180   0.1660  -21.3475
 QH4  N3   N  N     0  -0.492  22.5823   5.6072  -22.7309
 QH4  C10  C  CH2   0  -0.336  20.6087   4.6728  -23.6844
 QH4  C8   C  CH2   0  -0.328  20.8717   2.6240  -24.8857
 QH4  C22  C  CH2   0  -0.263  25.6128  10.1858  -21.9030
 QH4  C7   C  CH2   0  -0.500  22.0103   2.1272  -24.0115
 QH4  C6   C  CR6   0   0.524  23.9914   3.2683  -22.7914
 QH4  C1   C  CR6   0  -0.059  22.6621   3.2705  -23.2801
 QH4  C4   C  CR6   0   0.565  23.8469   5.4948  -22.3775
 QH4  C19  C  CH2   0  -0.167  25.7417   6.6086  -21.4900
 QH4  C20  C  CH1   0  -0.080  26.1229   8.0221  -21.1020
 QH4  C2   C  CR6   0   0.202  22.0156   4.4907  -23.1938
 QH4  N9   N  NT    0  -0.511  19.9845   3.4174  -24.0565
 QH4  O11  O  O2    0  -0.447  24.4040   6.6305  -21.9754
 QH4  N12  N  NT    0  -0.498  24.7798   2.1604  -22.7515
 QH4  N15  N  NT    0  -0.457  26.4275   0.0677  -21.6855
 QH4  N21  N  NT    0  -0.426  26.1641   8.8973  -22.2712
 QH4  C23  C  CH2   0  -0.449  24.4969   9.8181  -20.9414
 QH4  C24  C  CH2   0  -0.483  25.1428   8.7002  -20.1233
 QH4  C25  C  CH3   0  -0.522  27.4412   8.9591  -22.9320
 QH4  C26  C  CR6   0   0.287  18.6488   3.5549  -24.4786
 QH4  C27  C  CR16  0  -0.338  18.2863   3.5225  -25.8034
 QH4  C28  C  CR16  0  -0.253  16.9409   3.6779  -26.1938
 QH4  C29  C  CR16  0  -0.335  15.9653   3.8907  -25.2617
 QH4  C30  C  CR66  0   0.100  16.2927   3.9184  -23.8850
 QH4  C31  C  CR66  0   0.071  17.6400   3.7253  -23.4811
 QH4  C32  C  CR16  0  -0.315  15.2987   4.1083  -22.8955
 QH4  C33  C  CR16  0  -0.256  15.6179   4.0871  -21.5655
 QH4  C34  C  CR16  0  -0.255  16.9488   3.8553  -21.1637
 QH4  C35  C  CR16  0  -0.313  17.9334   3.6761  -22.0977
 QH4  C36  C  C     0   0.545  27.1656  -0.9227  -21.1277
 QH4  O37  O  O     0  -0.498  26.6858  -1.6669  -20.2823
 QH4  C38  C  CH2   0  -0.580  28.6127  -1.0578  -21.5460
 QH4  C39  C  CH3   0  -0.668  29.5244  -0.1824  -20.6842
 QH4  C40  C  CSP   0   0.121  23.4440   0.9497  -19.5968
 QH4  N41  N  NS    0  -0.265  22.3366   0.9682  -19.2849
 QH4  H1   H  HCH2  0   0.333  25.4147   0.4348  -19.2299
 QH4  H2   H  HCH2  0   0.311  25.1876   1.9520  -20.0877
 QH4  H3   H  HCH2  0   0.263  26.7796   0.5743  -23.7068
 QH4  H4   H  HCH2  0   0.286  27.9779   1.1697  -22.5694
 QH4  H5   H  HCH2  0   0.274  26.6034   2.9919  -23.3589
 QH4  H6   H  HCH2  0   0.244  26.4688   2.7868  -21.6242
 QH4  H7   H  HCH2  0   0.280  23.2166   0.8830  -22.2106
 QH4  H8   H  HCH2  0   0.279  24.3179   0.1852  -23.3756
 QH4  H9   H  HCH1  0   0.300  24.6095  -0.8390  -21.2301
 QH4  H10  H  HCH2  0   0.249  20.6378   5.3768  -24.5319
 QH4  H11  H  HCH2  0   0.276  20.0331   5.1642  -22.8976
 QH4  H12  H  HCH2  0   0.262  20.3235   1.7697  -25.2826
 QH4  H13  H  HCH2  0   0.221  21.2630   3.1910  -25.7438
 QH4  H15  H  HCH2  0   0.228  25.2662  10.7258  -22.7877
 QH4  H16  H  HCH2  0   0.250  21.5957   1.3829  -23.3277
 QH4  H17  H  HCH2  0   0.254  22.7456   1.6130  -24.6357
 QH4  H18  H  HCH2  0   0.225  25.8201   5.9449  -20.6244
 QH4  H19  H  HCH2  0   0.231  26.4192   6.2231  -22.2568
 QH4  H20  H  HCH1  0   0.225  27.1145   7.9458  -20.6289
 QH4  H22  H  HCH2  0   0.232  24.1725  10.6603  -20.3302
 QH4  H23  H  HCH2  0   0.228  23.6300   9.4474  -21.4913
 QH4  H24  H  HCH2  0   0.243  24.4170   8.0082  -19.6951
 QH4  H25  H  HCH2  0   0.235  25.7022   9.1293  -19.2907
 QH4  H26  H  HCH3  0   0.230  27.7705   7.9626  -23.2315
 QH4  H27  H  HCH3  0   0.231  27.3662   9.5607  -23.8398
 QH4  H28  H  HCH3  0   0.191  28.2338   9.3979  -22.3047
 QH4  H29  H  HCR6  0   0.265  19.0412   3.3936  -26.5688
 QH4  H30  H  HCR6  0   0.257  16.6925   3.6481  -27.2469
 QH4  H31  H  HCR6  0   0.252  14.9343   4.0307  -25.5632
 QH4  H32  H  HCR6  0   0.254  14.2737   4.2655  -23.2094
 QH4  H33  H  HCR6  0   0.257  14.8485   4.2322  -20.8185
 QH4  H34  H  HCR6  0   0.257  17.1896   3.8081  -20.1095
 QH4  H35  H  HCR6  0   0.258  18.9467   3.4686  -21.7806
 QH4  H36  H  HCH2  0   0.273  28.8824  -2.1048  -21.4067
 QH4  H37  H  HCH2  0   0.262  28.7581  -0.8341  -22.6033
 QH4  H38  H  HCH3  0   0.249  30.5683  -0.3706  -20.9308
 QH4  H39  H  HCH3  0   0.232  29.3383   0.8819  -20.8336
 QH4  H40  H  HCH3  0   0.239  29.3871  -0.3984  -19.6249
 QH4  H14  H  HCH2  0   0.185  26.3516  10.8307  -21.3957

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
 QH4  C28  C27  aromatic  1.409  0.020  1.409
 QH4  C28  C29  aromatic  1.366  0.020  1.366
 QH4  C27  C26  aromatic  1.374  0.020  1.374
 QH4  C29  C30  aromatic  1.415  0.020  1.415
 QH4  C8   N9   single    1.451  0.020  1.451
 QH4  C8   C7   single    1.519  0.020  1.519
 QH4  C26  N9   single    1.408  0.020  1.408
 QH4  C26  C31  aromatic  1.429  0.020  1.429
 QH4  N9   C10  single    1.451  0.020  1.451
 QH4  C7   C1   single    1.506  0.020  1.506
 QH4  C30  C31  aromatic  1.420  0.020  1.420
 QH4  C30  C32  aromatic  1.415  0.020  1.415
 QH4  C10  C2   single    1.501  0.020  1.501
 QH4  C31  C35  aromatic  1.415  0.020  1.415
 QH4  C1   C2   aromatic  1.384  0.020  1.384
 QH4  C1   C6   aromatic  1.416  0.020  1.416
 QH4  C2   N3   aromatic  1.335  0.020  1.335
 QH4  N12  C6   single    1.360  0.020  1.360
 QH4  N12  C13  single    1.456  0.020  1.456
 QH4  N12  C17  single    1.451  0.020  1.451
 QH4  C6   N5   aromatic  1.333  0.020  1.333
 QH4  C13  C14  single    1.515  0.020  1.515
 QH4  N3   C4   aromatic  1.318  0.020  1.318
 QH4  C32  C33  aromatic  1.368  0.020  1.368
 QH4  C14  N15  single    1.456  0.020  1.456
 QH4  C25  N21  single    1.439  0.020  1.439
 QH4  C17  C16  single    1.523  0.020  1.523
 QH4  N5   C4   aromatic  1.317  0.020  1.317
 QH4  C4   O11  single    1.327  0.020  1.327
 QH4  N21  C22  single    1.449  0.020  1.449
 QH4  N21  C20  single    1.461  0.020  1.461
 QH4  C35  C34  aromatic  1.369  0.020  1.369
 QH4  O11  C19  single    1.423  0.020  1.423
 QH4  C19  C20  single    1.515  0.020  1.515
 QH4  N15  C16  single    1.453  0.020  1.453
 QH4  N15  C36  single    1.355  0.020  1.355
 QH4  C22  C23  single    1.518  0.020  1.518
 QH4  C33  C34  aromatic  1.409  0.020  1.409
 QH4  C16  C18  single    1.542  0.020  1.542
 QH4  C38  C36  single    1.512  0.020  1.512
 QH4  C38  C39  single    1.530  0.020  1.530
 QH4  C20  C24  single    1.542  0.020  1.542
 QH4  C36  O37  double    1.224  0.020  1.224
 QH4  C23  C24  single    1.528  0.020  1.528
 QH4  C18  C40  single    1.453  0.020  1.453
 QH4  C40  N41  triple    1.151  0.020  1.151
 QH4  C18  H1   single    0.970  0.020  1.090
 QH4  C18  H2   single    0.970  0.020  1.090
 QH4  C14  H3   single    0.970  0.020  1.090
 QH4  C14  H4   single    0.970  0.020  1.090
 QH4  C13  H5   single    0.970  0.020  1.090
 QH4  C13  H6   single    0.970  0.020  1.090
 QH4  C17  H7   single    0.970  0.020  1.090
 QH4  C17  H8   single    0.970  0.020  1.090
 QH4  C16  H9   single    0.970  0.020  1.090
 QH4  C10  H10  single    0.970  0.020  1.090
 QH4  C10  H11  single    0.970  0.020  1.090
 QH4  C8   H12  single    0.970  0.020  1.090
 QH4  C8   H13  single    0.970  0.020  1.090
 QH4  C22  H14  single    0.970  0.020  1.090
 QH4  C22  H15  single    0.970  0.020  1.090
 QH4  C7   H16  single    0.970  0.020  1.090
 QH4  C7   H17  single    0.970  0.020  1.090
 QH4  C19  H18  single    0.970  0.020  1.090
 QH4  C19  H19  single    0.970  0.020  1.090
 QH4  C20  H20  single    0.970  0.020  1.090
 QH4  C23  H22  single    0.970  0.020  1.090
 QH4  C23  H23  single    0.970  0.020  1.090
 QH4  C24  H24  single    0.970  0.020  1.090
 QH4  C24  H25  single    0.970  0.020  1.090
 QH4  C25  H26  single    0.970  0.020  1.090
 QH4  C25  H27  single    0.970  0.020  1.090
 QH4  C25  H28  single    0.970  0.020  1.090
 QH4  C27  H29  single    0.930  0.020  1.080
 QH4  C28  H30  single    0.930  0.020  1.080
 QH4  C29  H31  single    0.930  0.020  1.080
 QH4  C32  H32  single    0.930  0.020  1.080
 QH4  C33  H33  single    0.930  0.020  1.080
 QH4  C34  H34  single    0.930  0.020  1.080
 QH4  C35  H35  single    0.930  0.020  1.080
 QH4  C38  H36  single    0.970  0.020  1.090
 QH4  C38  H37  single    0.970  0.020  1.090
 QH4  C39  H38  single    0.970  0.020  1.090
 QH4  C39  H39  single    0.970  0.020  1.090
 QH4  C39  H40  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
 QH4  H2   C18  H1   107.32  3.000
 QH4  H2   C18  C40  108.05  3.000
 QH4  H1   C18  C40  108.05  3.000
 QH4  H2   C18  C16  111.53  3.000
 QH4  H1   C18  C16  109.90  3.000
 QH4  C40  C18  C16  111.81  3.000
 QH4  C4   N5   C6   117.86  3.000
 QH4  H4   C14  H3   107.25  3.000
 QH4  H4   C14  N15  110.30  3.000
 QH4  H3   C14  N15  111.14  3.000
 QH4  H4   C14  C13  107.06  3.000
 QH4  H3   C14  C13  110.44  3.000
 QH4  N15  C14  C13  110.51  3.000
 QH4  H6   C13  H5   106.64  3.000
 QH4  H6   C13  N12  112.10  3.000
 QH4  H5   C13  N12  109.81  3.000
 QH4  H6   C13  C14  109.45  3.000
 QH4  H5   C13  C14  108.63  3.000
 QH4  N12  C13  C14  110.10  3.000
 QH4  H8   C17  H7   106.68  3.000
 QH4  H8   C17  N12  112.26  3.000
 QH4  H7   C17  N12  110.05  3.000
 QH4  H8   C17  C16  109.07  3.000
 QH4  H7   C17  C16  107.66  3.000
 QH4  N12  C17  C16  110.92  3.000
 QH4  H9   C16  N15  109.02  3.000
 QH4  H9   C16  C17  107.24  3.000
 QH4  N15  C16  C17  109.55  3.000
 QH4  H9   C16  C18  108.30  3.000
 QH4  N15  C16  C18  110.42  3.000
 QH4  C17  C16  C18  112.21  3.000
 QH4  C2   N3   C4   115.41  3.000
 QH4  H11  C10  H10  106.30  3.000
 QH4  H11  C10  N9   110.33  3.000
 QH4  H10  C10  N9   111.53  3.000
 QH4  H11  C10  C2   108.26  3.000
 QH4  H10  C10  C2   107.70  3.000
 QH4  N9   C10  C2   112.47  3.000
 QH4  H13  C8   H12  107.38  3.000
 QH4  H13  C8   N9   112.42  3.000
 QH4  H12  C8   N9   109.23  3.000
 QH4  H13  C8   C7   110.53  3.000
 QH4  H12  C8   C7   109.29  3.000
 QH4  N9   C8   C7   107.96  3.000
 QH4  H15  C22  H14  107.19  3.000
 QH4  H15  C22  C23  113.53  3.000
 QH4  H14  C22  C23  110.02  3.000
 QH4  H15  C22  N21  110.75  3.000
 QH4  H14  C22  N21  112.43  3.000
 QH4  C23  C22  N21  103.01  3.000
 QH4  H17  C7   H16  106.99  3.000
 QH4  H17  C7   C1   110.09  3.000
 QH4  H16  C7   C1   112.18  3.000
 QH4  H17  C7   C8   109.24  3.000
 QH4  H16  C7   C8   107.37  3.000
 QH4  C1   C7   C8   110.84  3.000
 QH4  N12  C6   C1   123.73  3.000
 QH4  N12  C6   N5   115.31  3.000
 QH4  C1   C6   N5   120.91  3.000
 QH4  C2   C1   C6   114.73  3.000
 QH4  C6   C1   C7   124.95  3.000
 QH4  C2   C1   C7   119.85  3.000
 QH4  O11  C4   N3   114.26  3.000
 QH4  O11  C4   N5   118.95  3.000
 QH4  N3   C4   N5   126.78  3.000
 QH4  H19  C19  H18  107.25  3.000
 QH4  H19  C19  O11  110.41  3.000
 QH4  H18  C19  O11  110.28  3.000
 QH4  H19  C19  C20  110.66  3.000
 QH4  H18  C19  C20  110.22  3.000
 QH4  O11  C19  C20  108.03  3.000
 QH4  H20  C20  C24  109.27  3.000
 QH4  H20  C20  N21  111.09  3.000
 QH4  C24  C20  N21  105.22  3.000
 QH4  H20  C20  C19  105.78  3.000
 QH4  C24  C20  C19  114.39  3.000
 QH4  N21  C20  C19  111.17  3.000
 QH4  C1   C2   C10  121.64  3.000
 QH4  C1   C2   N3   124.11  3.000
 QH4  C10  C2   N3   114.19  3.000
 QH4  C26  N9   C8   117.54  3.000
 QH4  C26  N9   C10  113.63  3.000
 QH4  C8   N9   C10  110.91  3.000
 QH4  C19  O11  C4   118.99  3.000
 QH4  C6   N12  C17  123.14  3.000
 QH4  C17  N12  C13  115.85  3.000
 QH4  C6   N12  C13  118.77  3.000
 QH4  C36  N15  C16  118.82  3.000
 QH4  C36  N15  C14  124.57  3.000
 QH4  C16  N15  C14  116.38  3.000
 QH4  C25  N21  C20  114.72  3.000
 QH4  C20  N21  C22  108.58  3.000
 QH4  C25  N21  C22  114.58  3.000
 QH4  H23  C23  H22  107.97  3.000
 QH4  H23  C23  C24  110.91  3.000
 QH4  H22  C23  C24  113.00  3.000
 QH4  H23  C23  C22  110.30  3.000
 QH4  H22  C23  C22  112.75  3.000
 QH4  C24  C23  C22  101.86  3.000
 QH4  H25  C24  H24  106.93  3.000
 QH4  H25  C24  C23  109.72  3.000
 QH4  H24  C24  C23  113.14  3.000
 QH4  H25  C24  C20  109.36  3.000
 QH4  H24  C24  C20  113.15  3.000
 QH4  C23  C24  C20  104.50  3.000
 QH4  H28  C25  H27  107.66  3.000
 QH4  H28  C25  H26  107.62  3.000
 QH4  H27  C25  H26  107.20  3.000
 QH4  H28  C25  N21  113.20  3.000
 QH4  H27  C25  N21  110.16  3.000
 QH4  H26  C25  N21  110.76  3.000
 QH4  C31  C26  C27  119.32  3.000
 QH4  C31  C26  N9   118.18  3.000
 QH4  C27  C26  N9   122.50  3.000
 QH4  H29  C27  C28  118.87  3.000
 QH4  H29  C27  C26  120.03  3.000
 QH4  C28  C27  C26  121.09  3.000
 QH4  H30  C28  C29  120.28  3.000
 QH4  H30  C28  C27  119.05  3.000
 QH4  C29  C28  C27  120.66  3.000
 QH4  H31  C29  C30  119.23  3.000
 QH4  H31  C29  C28  120.66  3.000
 QH4  C30  C29  C28  120.11  3.000
 QH4  C32  C30  C31  119.07  3.000
 QH4  C32  C30  C29  121.35  3.000
 QH4  C31  C30  C29  119.57  3.000
 QH4  C35  C31  C30  118.66  3.000
 QH4  C35  C31  C26  122.13  3.000
 QH4  C30  C31  C26  119.19  3.000
 QH4  H32  C32  C33  120.31  3.000
 QH4  H32  C32  C30  118.77  3.000
 QH4  C33  C32  C30  120.91  3.000
 QH4  H33  C33  C34  119.77  3.000
 QH4  H33  C33  C32  120.21  3.000
 QH4  C34  C33  C32  120.01  3.000
 QH4  H34  C34  C35  119.92  3.000
 QH4  H34  C34  C33  119.67  3.000
 QH4  C35  C34  C33  120.41  3.000
 QH4  H35  C35  C34  119.92  3.000
 QH4  H35  C35  C31  119.17  3.000
 QH4  C34  C35  C31  120.89  3.000
 QH4  C38  C36  O37  120.77  3.000
 QH4  O37  C36  N15  121.00  3.000
 QH4  C38  C36  N15  118.20  3.000
 QH4  H37  C38  H36  106.73  3.000
 QH4  H37  C38  C39  110.45  3.000
 QH4  H36  C38  C39  109.28  3.000
 QH4  H37  C38  C36  112.17  3.000
 QH4  H36  C38  C36  106.69  3.000
 QH4  C39  C38  C36  111.30  3.000
 QH4  H40  C39  H39  107.77  3.000
 QH4  H40  C39  H38  107.86  3.000
 QH4  H39  C39  H38  107.53  3.000
 QH4  H40  C39  C38  111.04  3.000
 QH4  H39  C39  C38  112.30  3.000
 QH4  H38  C39  C38  110.17  3.000
 QH4  N41  C40  C18  180.00  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
 QH4  CONST_01  C2   C1   C6   N5      0.00   0.0  0
 QH4  CONST_02  C2   N3   C4   N5      0.00   0.0  0
 QH4  CONST_03  C6   C1   C2   N3      0.00   0.0  0
 QH4  CONST_04  C6   N5   C4   N3      0.00   0.0  0
 QH4  CONST_05  C4   N3   C2   C1      0.00   0.0  0
 QH4  CONST_06  C4   N5   C6   C1      0.00   0.0  0
 QH4  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 QH4  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 QH4  CONST_09  C32  C30  C31  C26   180.00   0.0  0
 QH4  CONST_10  C34  C35  C31  C26   180.00   0.0  0
 QH4  CONST_11  C30  C29  C28  C27     0.00   0.0  0
 QH4  CONST_12  C30  C31  C26  C27     0.00   0.0  0
 QH4  CONST_13  C35  C31  C26  C27   180.00   0.0  0
 QH4  CONST_14  C31  C26  C27  C28     0.00   0.0  0
 QH4  CONST_15  C31  C30  C29  C28     0.00   0.0  0
 QH4  CONST_16  C32  C30  C29  C28   180.00   0.0  0
 QH4  CONST_17  C35  C31  C30  C29   180.00   0.0  0
 QH4  CONST_18  C33  C32  C30  C29   180.00   0.0  0
 QH4  CONST_19  C34  C35  C31  C30     0.00   0.0  0
 QH4  CONST_20  C34  C33  C32  C30     0.00   0.0  0
 QH4  CONST_21  C33  C32  C30  C31     0.00   0.0  0
 QH4  CONST_22  C33  C34  C35  C31     0.00   0.0  0
 QH4  CONST_23  C35  C31  C30  C32     0.00   0.0  0
 QH4  CONST_24  C35  C34  C33  C32     0.00   0.0  0
 QH4  CONST_25  N12  C6   C1   C7      0.00   0.0  0
 QH4  CONST_26  N12  C6   N5   C4    180.00   0.0  0
 QH4  CONST_27  N12  C6   C1   C2    180.00   0.0  0
 QH4  CONST_28  C28  C27  C26  N9    180.00   0.0  0
 QH4  CONST_29  C30  C31  C26  N9    180.00   0.0  0
 QH4  CONST_30  C35  C31  C26  N9      0.00   0.0  0
 QH4  CONST_31  O11  C4   N5   C6    180.00   0.0  0
 QH4  CONST_32  O11  C4   N3   C2    180.00   0.0  0
 QH4  CONST_33  H29  C27  C26  N9      0.00   0.0  0
 QH4  CONST_34  H30  C28  C27  C26   180.00   0.0  0
 QH4  CONST_35  H35  C35  C31  C26     0.00   0.0  0
 QH4  CONST_36  H31  C29  C28  C27   180.00   0.0  0
 QH4  CONST_37  H32  C32  C30  C29     0.00   0.0  0
 QH4  CONST_38  H33  C33  C32  C30   180.00   0.0  0
 QH4  CONST_39  H34  C34  C35  C31   180.00   0.0  0
 QH4  CONST_40  C38  C36  N15  C14     0.00   0.0  0
 QH4  CONST_41  O37  C36  N15  C14   180.00   0.0  0
 QH4  CONST_42  C38  C36  N15  C16   180.00   0.0  0
 QH4  CONST_43  O37  C36  N15  C16     0.00   0.0  0
 QH4  Var_01    C13  N12  C6   N5    -14.21  30.0  1
 QH4  Var_02    C6   N12  C13  C14  -174.47  30.0  1
 QH4  Var_03    C16  C17  N12  C13    36.01  30.0  1
 QH4  Var_04    C16  N15  C14  C13    35.80  30.0  1
 QH4  Var_05    N9   C10  C2   N3   -174.37  30.0  1
 QH4  Var_06    C7   C8   N9   C10    70.46  30.0  1
 QH4  Var_07    C27  C26  N9   C10   102.40  30.0  2
 QH4  Var_08    C2   C10  N9   C8    -46.96  30.0  1
 QH4  Var_09    C2   C1   C7   C8     15.84  30.0  1
 QH4  Var_10    C20  C24  C23  C22   -30.77  30.0  1
 QH4  Var_11    N9   C8   C7   C1    -52.76  30.0  1
 QH4  Var_12    C23  C22  N21  C20   -36.30  30.0  1
 QH4  Var_13    N15  C14  C13  N12   -59.72  30.0  1
 QH4  Var_14    C24  C23  C22  N21    40.84  30.0  1
 QH4  Var_15    C20  C19  O11  C4   -179.94  30.0  3
 QH4  Var_16    H26  C25  N21  C22  -176.76  30.0  3
 QH4  Var_17    C39  C38  C36  N15    87.67  30.0  2
 QH4  Var_18    H38  C39  C38  C36   174.15  30.0  3
 QH4  Var_19    H1   C18  C40  N41  -141.92  30.0  1

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
 QH4  chir_01  C16  C17  N15  C18  negativ
 QH4  chir_02  C20  N21  C19  C24  positiv

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
 QH4  plan-1  N5   0.020
 QH4  plan-1  N3   0.020
 QH4  plan-1  C10  0.020
 QH4  plan-1  C7   0.020
 QH4  plan-1  C6   0.020
 QH4  plan-1  C1   0.020
 QH4  plan-1  C4   0.020
 QH4  plan-1  C2   0.020
 QH4  plan-1  O11  0.020
 QH4  plan-1  N12  0.020
 QH4  plan-2  C14  0.020
 QH4  plan-2  C16  0.020
 QH4  plan-2  N15  0.020
 QH4  plan-2  C36  0.020
 QH4  plan-2  O37  0.020
 QH4  plan-2  C38  0.020
 QH4  plan-3  N9   0.020
 QH4  plan-3  C26  0.020
 QH4  plan-3  C27  0.020
 QH4  plan-3  C28  0.020
 QH4  plan-3  C29  0.020
 QH4  plan-3  C30  0.020
 QH4  plan-3  C31  0.020
 QH4  plan-3  C32  0.020
 QH4  plan-3  C33  0.020
 QH4  plan-3  C34  0.020
 QH4  plan-3  C35  0.020
 QH4  plan-3  H29  0.020
 QH4  plan-3  H30  0.020
 QH4  plan-3  H31  0.020
 QH4  plan-3  H32  0.020
 QH4  plan-3  H33  0.020
 QH4  plan-3  H34  0.020
 QH4  plan-3  H35  0.020

