# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 01:47:15 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O
#
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
 Q2V  Q2V  5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine  ligand  87  46  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Q2V
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
 Q2V  N1   N  N      0  -0.471  263.9602  -89.2637  211.9467
 Q2V  C2   C  CR56   0   0.484  265.2474  -89.6043  214.2334
 Q2V  C3   C  CR56   0  -0.002  265.9434  -89.0180  213.1880
 Q2V  O4   O  O      0  -0.492  266.8894  -89.8519  217.4564
 Q2V  C6   C  CR15   0  -0.047  265.6187  -91.6513  216.6429
 Q2V  C8   C  CR15   0   0.034  267.5410  -91.0494  217.8911
 Q2V  C9   C  CH2    0  -0.305  269.0462  -90.8611  217.8848
 Q2V  C10  C  CH2    0  -0.295  270.1129  -90.3180  220.0015
 Q2V  C11  C  C      0  -0.298  269.0948  -90.8674  220.9815
 Q2V  C12  C  C      0  -0.284  267.9994  -89.8879  221.4153
 Q2V  C16  C  CR6    0   0.179  265.7905  -86.2911  224.4128
 Q2V  C17  C  CR16   0  -0.301  264.6995  -86.5834  225.2286
 Q2V  C18  C  CR16   0  -0.237  263.4984  -85.9045  225.0783
 Q2V  C19  C  CR16   0  -0.271  263.3679  -84.9180  224.1082
 Q2V  C20  C  CR16   0  -0.241  264.4474  -84.6216  223.2880
 Q2V  C21  C  CR16   0  -0.331  265.6470  -85.3059  223.4388
 Q2V  C22  C  CR6    0   0.163  267.6083  -87.0750  225.9525
 Q2V  C23  C  CR16   0  -0.302  268.3892  -86.0150  226.4118
 Q2V  C24  C  CR16   0  -0.239  268.8522  -85.9771  227.7189
 Q2V  C25  C  CR16   0  -0.270  268.5398  -87.0067  228.5978
 Q2V  C26  C  CR16   0  -0.241  267.7658  -88.0693  228.1533
 Q2V  C27  C  CR16   0  -0.318  267.3062  -88.1029  226.8425
 Q2V  C28  C  C      0  -0.251  269.4923  -90.9131  222.4693
 Q2V  C30  C  CH2    0  -0.436  270.0518  -87.3994  218.8931
 Q2V  C32  C  C      0   0.390  268.4736  -85.6989  219.8659
 Q2V  O2   O  OC    -1  -0.608  268.3849  -86.0542  221.0647
 Q2V  C31  C  CH1    0  -0.200  268.6271  -86.8393  218.8307
 Q2V  N7   N  NH2    0  -0.791  268.3063  -86.4775  217.4557
 Q2V  N5   N  NT     0  -0.413  269.4997  -89.8219  218.7859
 Q2V  C7   C  CR15   0  -0.010  267.0414  -92.1248  216.9238
 Q2V  O1   O  OH1    0  -0.660  267.0168  -93.4240  217.4400
 Q2V  O    O  OH1    0  -0.661  264.7588  -91.9244  217.7162
 Q2V  C5   C  CR15   0   0.186  265.8199  -90.1366  216.6145
 Q2V  N4   N  NR5    0  -0.539  266.1315  -89.6571  215.2699
 Q2V  N2   N  N      0  -0.459  263.9815  -90.0195  214.2117
 Q2V  C1   C  CR16   0   0.037  263.4209  -89.8096  213.0335
 Q2V  C4   C  CR15   0   0.098  267.2918  -89.0968  214.8112
 Q2V  N3   N  N      0  -0.451  267.2212  -88.7074  213.5709
 Q2V  C    C  CR6    0   0.454  265.2318  -88.8503  211.9856
 Q2V  N    N  NH2    0  -0.817  265.7720  -88.2992  210.8977
 Q2V  N6   N  N      0  -0.417  268.2306  -90.2482  222.8218
 Q2V  C15  C  CH1    0  -0.424  267.0992  -87.0476  224.5273
 Q2V  H1   H  HCR5   0   0.260  265.2249  -92.0361  215.6952
 Q2V  H3   H  HCR5   0   0.237  267.2018  -91.2848  218.9063
 Q2V  H11  H  HCH2   0   0.227  269.5014  -91.8293  218.1388
 Q2V  H12  H  HCH2   0   0.236  269.3688  -90.6481  216.8603
 Q2V  H13  H  HCH2   0   0.207  270.8839  -91.0787  219.7921
 Q2V  H14  H  HCH2   0   0.229  270.6292  -89.4858  220.4850
 Q2V  H15  H  H      0   0.243  268.6891  -91.8230  220.6407
 Q2V  H17  H  H      0   0.212  268.2669  -88.8482  221.1898
 Q2V  H16  H  H      0   0.218  266.9847  -90.0676  221.0497
 Q2V  H23  H  HCR6   0   0.248  264.7856  -87.3457  225.9934
 Q2V  H24  H  HCR6   0   0.249  262.6620  -86.1452  225.7223
 Q2V  H25  H  HCR6   0   0.250  262.4322  -84.3860  223.9941
 Q2V  H26  H  HCR6   0   0.250  264.3571  -83.8561  222.5275
 Q2V  H27  H  HCR6   0   0.246  266.4824  -85.0805  222.7848
 Q2V  H28  H  HCR6   0   0.247  268.6385  -85.2080  225.7321
 Q2V  H29  H  HCR6   0   0.251  269.4600  -85.1448  228.0505
 Q2V  H30  H  HCR6   0   0.251  268.9014  -86.9829  229.6177
 Q2V  H31  H  HCR6   0   0.251  267.5203  -88.8803  228.8272
 Q2V  H32  H  HCR6   0   0.251  266.7108  -88.9487  226.5205
 Q2V  H34  H  H      0   0.220  269.6394  -91.8942  222.9275
 Q2V  H33  H  H      0   0.198  270.3802  -90.3004  222.6797
 Q2V  H38  H  HCH2   0   0.220  270.3617  -87.4997  219.9360
 Q2V  H37  H  HCH2   0   0.211  270.7408  -86.6734  218.4464
 Q2V  H4   H  HCH1   0   0.213  267.9472  -87.6422  219.1266
 Q2V  H40  H  HNH2   0   0.332  267.3080  -86.3238  217.3794
 Q2V  H42  H  HNH2   0   0.321  268.7198  -85.5702  217.2704
 Q2V  H2   H  HCR5   0   0.230  267.6221  -92.0732  215.9902
 Q2V  H10  H  HOH1   0   0.463  267.9167  -93.7196  217.6093
 Q2V  H9   H  HOH1   0   0.454  264.8707  -92.8476  217.9689
 Q2V  H    H  HCR5   0   0.279  264.9178  -89.6112  216.9427
 Q2V  H7   H  HCR6   0   0.249  262.3863  -90.1210  212.9336
 Q2V  H8   H  HCR5   0   0.300  268.1619  -88.9918  215.4386
 Q2V  H5   H  HNH2   0   0.402  265.2298  -88.1986  210.0571
 Q2V  H6   H  HNH2   0   0.410  266.7259  -87.9837  210.8929
 Q2V  H20  H  HCH2   0   0.251  266.5731  -88.2601  222.8620
 Q2V  H21  H  HCH2   0   0.233  266.2453  -89.0504  224.3831
 Q2V  H22  H  HCH1   0   0.257  267.8335  -86.4863  223.9409
 Q2V  C13  C  CH2    0  -0.265  268.3133  -89.1442  223.7468
 Q2V  C29  C  CH2    0  -0.291  270.2300  -88.7283  218.1660
 Q2V  H19  H  HCH2   0   0.230  268.6356  -89.5209  224.7215
 Q2V  H18  H  HCH2   0   0.180  269.0779  -88.4126  223.4246
 Q2V  H35  H  HCH2   0   0.236  269.8640  -88.6050  217.1464
 Q2V  H36  H  HCH2   0   0.197  271.3059  -88.9526  218.0839
 Q2V  O3   O  O      0  -0.596  268.4763  -84.5285  219.4398
 Q2V  C14  C  CH2    0  -0.443  266.9770  -88.4238  223.8656

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
 Q2V  N    C    single    1.334  0.020  1.334
 Q2V  C    N1   aromatic  1.338  0.020  1.338
 Q2V  C    C3   aromatic  1.407  0.020  1.407
 Q2V  N1   C1   aromatic  1.330  0.020  1.330
 Q2V  C3   N3   aromatic  1.370  0.020  1.370
 Q2V  C3   C2   aromatic  1.386  0.020  1.386
 Q2V  N3   C4   aromatic  1.302  0.020  1.302
 Q2V  C1   N2   aromatic  1.321  0.020  1.321
 Q2V  C2   N2   aromatic  1.332  0.020  1.332
 Q2V  C2   N4   aromatic  1.363  0.020  1.363
 Q2V  C4   N4   aromatic  1.368  0.020  1.368
 Q2V  N4   C5   single    1.461  0.020  1.461
 Q2V  C5   C6   single    1.528  0.020  1.528
 Q2V  C5   O4   single    1.391  0.020  1.391
 Q2V  C6   C7   single    1.526  0.020  1.526
 Q2V  C6   O    single    1.402  0.020  1.402
 Q2V  C7   C8   single    1.530  0.020  1.530
 Q2V  C7   O1   single    1.398  0.020  1.398
 Q2V  O4   C8   single    1.431  0.020  1.431
 Q2V  C29  C30  single    1.525  0.020  1.525
 Q2V  C29  N5   single    1.454  0.020  1.454
 Q2V  C9   C8   single    1.517  0.020  1.517
 Q2V  C9   N5   single    1.448  0.020  1.448
 Q2V  N7   C31  single    1.458  0.020  1.458
 Q2V  C30  C31  single    1.532  0.020  1.532
 Q2V  N5   C10  single    1.449  0.020  1.449
 Q2V  C31  C32  single    1.548  0.020  1.548
 Q2V  C10  C11  single    1.516  0.020  1.516
 Q2V  C32  O3   deloc     1.246  0.020  1.246
 Q2V  C32  O2   deloc     1.254  0.020  1.254
 Q2V  C11  C12  single    1.532  0.020  1.532
 Q2V  C11  C28  single    1.541  0.020  1.541
 Q2V  C12  N6   single    1.470  0.020  1.470
 Q2V  C28  N6   single    1.469  0.020  1.469
 Q2V  N6   C13  single    1.443  0.020  1.443
 Q2V  C19  C20  aromatic  1.388  0.020  1.388
 Q2V  C19  C18  aromatic  1.390  0.020  1.390
 Q2V  C20  C21  aromatic  1.389  0.020  1.389
 Q2V  C18  C17  aromatic  1.388  0.020  1.388
 Q2V  C21  C16  aromatic  1.393  0.020  1.393
 Q2V  C14  C13  single    1.523  0.020  1.523
 Q2V  C14  C15  single    1.532  0.020  1.532
 Q2V  C17  C16  aromatic  1.393  0.020  1.393
 Q2V  C16  C15  single    1.516  0.020  1.516
 Q2V  C15  C22  single    1.514  0.020  1.514
 Q2V  C22  C23  aromatic  1.394  0.020  1.394
 Q2V  C22  C27  aromatic  1.393  0.020  1.393
 Q2V  C23  C24  aromatic  1.387  0.020  1.387
 Q2V  C27  C26  aromatic  1.389  0.020  1.389
 Q2V  C24  C25  aromatic  1.389  0.020  1.389
 Q2V  C26  C25  aromatic  1.388  0.020  1.388
 Q2V  C6   H1   single    0.970  0.020  1.090
 Q2V  C8   H3   single    0.970  0.020  1.090
 Q2V  C9   H11  single    0.970  0.020  1.090
 Q2V  C9   H12  single    0.970  0.020  1.090
 Q2V  C10  H13  single    0.970  0.020  1.090
 Q2V  C10  H14  single    0.970  0.020  1.090
 Q2V  C11  H15  single    0.970  0.020  1.090
 Q2V  C12  H17  single    0.970  0.020  1.090
 Q2V  C12  H16  single    0.970  0.020  1.090
 Q2V  C13  H19  single    0.970  0.020  1.090
 Q2V  C13  H18  single    0.970  0.020  1.090
 Q2V  C17  H23  single    0.930  0.020  1.080
 Q2V  C18  H24  single    0.930  0.020  1.080
 Q2V  C19  H25  single    0.930  0.020  1.080
 Q2V  C20  H26  single    0.930  0.020  1.080
 Q2V  C21  H27  single    0.930  0.020  1.080
 Q2V  C23  H28  single    0.930  0.020  1.080
 Q2V  C24  H29  single    0.930  0.020  1.080
 Q2V  C25  H30  single    0.930  0.020  1.080
 Q2V  C26  H31  single    0.930  0.020  1.080
 Q2V  C27  H32  single    0.930  0.020  1.080
 Q2V  C28  H34  single    0.970  0.020  1.090
 Q2V  C28  H33  single    0.970  0.020  1.090
 Q2V  C29  H35  single    0.970  0.020  1.090
 Q2V  C29  H36  single    0.970  0.020  1.090
 Q2V  C30  H38  single    0.970  0.020  1.090
 Q2V  C30  H37  single    0.970  0.020  1.090
 Q2V  C31  H4   single    0.970  0.020  1.090
 Q2V  N7   H40  single    0.890  0.020  1.040
 Q2V  N7   H42  single    0.890  0.020  1.040
 Q2V  C7   H2   single    0.970  0.020  1.090
 Q2V  O1   H10  single    0.850  0.020  0.980
 Q2V  O    H9   single    0.850  0.020  0.980
 Q2V  C5   H    single    0.970  0.020  1.090
 Q2V  C1   H7   single    0.930  0.020  1.080
 Q2V  C4   H8   single    0.930  0.020  1.080
 Q2V  N    H5   single    0.860  0.020  1.020
 Q2V  N    H6   single    0.860  0.020  1.020
 Q2V  C14  H20  single    0.970  0.020  1.090
 Q2V  C14  H21  single    0.970  0.020  1.090
 Q2V  C15  H22  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
 Q2V  C    N1   C1   119.24  3.000
 Q2V  N2   C2   N4   128.06  3.000
 Q2V  N4   C2   C3   105.31  3.000
 Q2V  N2   C2   C3   126.63  3.000
 Q2V  C    C3   N3   133.12  3.000
 Q2V  N3   C3   C2   110.71  3.000
 Q2V  C    C3   C2   116.16  3.000
 Q2V  C5   O4   C8   111.28  3.000
 Q2V  H1   C6   C5   112.29  3.000
 Q2V  H1   C6   O    111.91  3.000
 Q2V  C5   C6   O    106.74  3.000
 Q2V  H1   C6   C7   112.66  3.000
 Q2V  O    C6   C7   111.75  3.000
 Q2V  C5   C6   C7   100.85  3.000
 Q2V  H3   C8   C7   109.49  3.000
 Q2V  H3   C8   C9   109.73  3.000
 Q2V  C7   C8   C9   114.12  3.000
 Q2V  H3   C8   O4   108.67  3.000
 Q2V  C9   C8   O4   110.28  3.000
 Q2V  C7   C8   O4   104.32  3.000
 Q2V  H12  C9   H11  105.39  3.000
 Q2V  H12  C9   N5   110.51  3.000
 Q2V  H11  C9   N5   111.00  3.000
 Q2V  H12  C9   C8   108.68  3.000
 Q2V  H11  C9   C8   107.48  3.000
 Q2V  N5   C9   C8   113.41  3.000
 Q2V  H14  C10  H13  106.20  3.000
 Q2V  H14  C10  N5   108.10  3.000
 Q2V  H13  C10  N5   111.88  3.000
 Q2V  H14  C10  C11  107.90  3.000
 Q2V  H13  C10  C11  110.00  3.000
 Q2V  N5   C10  C11  112.47  3.000
 Q2V  H15  C11  C28  111.78  3.000
 Q2V  H15  C11  C12  112.46  3.000
 Q2V  C28  C11  C12   85.99  3.000
 Q2V  H15  C11  C10  111.39  3.000
 Q2V  C28  C11  C10  117.50  3.000
 Q2V  C12  C11  C10  115.56  3.000
 Q2V  H16  C12  H17  108.26  3.000
 Q2V  H16  C12  N6   115.19  3.000
 Q2V  H17  C12  N6   112.99  3.000
 Q2V  H16  C12  C11  117.63  3.000
 Q2V  H17  C12  C11  111.93  3.000
 Q2V  N6   C12  C11   90.10  3.000
 Q2V  C15  C16  C21  119.65  3.000
 Q2V  C15  C16  C17  121.81  3.000
 Q2V  C21  C16  C17  118.51  3.000
 Q2V  H23  C17  C18  119.31  3.000
 Q2V  H23  C17  C16  119.92  3.000
 Q2V  C18  C17  C16  120.77  3.000
 Q2V  H24  C18  C19  120.03  3.000
 Q2V  H24  C18  C17  119.69  3.000
 Q2V  C19  C18  C17  120.27  3.000
 Q2V  H25  C19  C20  120.34  3.000
 Q2V  H25  C19  C18  120.24  3.000
 Q2V  C20  C19  C18  119.42  3.000
 Q2V  H26  C20  C21  119.77  3.000
 Q2V  H26  C20  C19  120.08  3.000
 Q2V  C21  C20  C19  120.15  3.000
 Q2V  H27  C21  C20  119.82  3.000
 Q2V  H27  C21  C16  119.30  3.000
 Q2V  C20  C21  C16  120.88  3.000
 Q2V  C15  C22  C27  122.82  3.000
 Q2V  C27  C22  C23  118.16  3.000
 Q2V  C15  C22  C23  119.00  3.000
 Q2V  H28  C23  C24  119.58  3.000
 Q2V  H28  C23  C22  119.22  3.000
 Q2V  C24  C23  C22  121.20  3.000
 Q2V  H29  C24  C25  120.15  3.000
 Q2V  H29  C24  C23  119.79  3.000
 Q2V  C25  C24  C23  120.05  3.000
 Q2V  H30  C25  C26  120.33  3.000
 Q2V  H30  C25  C24  120.31  3.000
 Q2V  C26  C25  C24  119.36  3.000
 Q2V  H31  C26  C27  119.61  3.000
 Q2V  H31  C26  C25  120.05  3.000
 Q2V  C27  C26  C25  120.34  3.000
 Q2V  H32  C27  C26  118.75  3.000
 Q2V  H32  C27  C22  120.36  3.000
 Q2V  C26  C27  C22  120.88  3.000
 Q2V  H33  C28  H34  108.15  3.000
 Q2V  H33  C28  N6   113.30  3.000
 Q2V  H34  C28  N6   114.92  3.000
 Q2V  H33  C28  C11  112.13  3.000
 Q2V  H34  C28  C11  117.80  3.000
 Q2V  N6   C28  C11   89.81  3.000
 Q2V  H37  C30  H38  105.75  3.000
 Q2V  H37  C30  C31  109.01  3.000
 Q2V  H38  C30  C31  109.64  3.000
 Q2V  H37  C30  C29  108.02  3.000
 Q2V  H38  C30  C29  110.00  3.000
 Q2V  C31  C30  C29  114.06  3.000
 Q2V  C31  C32  O2   115.96  3.000
 Q2V  O2   C32  O3   126.42  3.000
 Q2V  C31  C32  O3   117.60  3.000
 Q2V  H4   C31  N7   107.51  3.000
 Q2V  H4   C31  C32  107.37  3.000
 Q2V  N7   C31  C32  115.23  3.000
 Q2V  H4   C31  C30  107.39  3.000
 Q2V  C32  C31  C30  109.53  3.000
 Q2V  N7   C31  C30  109.50  3.000
 Q2V  H42  N7   H40  104.61  3.000
 Q2V  H42  N7   C31  107.74  3.000
 Q2V  H40  N7   C31  109.00  3.000
 Q2V  C29  N5   C10  113.74  3.000
 Q2V  C10  N5   C9   114.13  3.000
 Q2V  C29  N5   C9   115.58  3.000
 Q2V  H2   C7   O1   111.47  3.000
 Q2V  H2   C7   C8   109.33  3.000
 Q2V  O1   C7   C8   115.17  3.000
 Q2V  H2   C7   C6   108.74  3.000
 Q2V  O1   C7   C6   109.87  3.000
 Q2V  C8   C7   C6   101.70  3.000
 Q2V  H10  O1   C7   109.51  3.000
 Q2V  H9   O    C6   108.43  3.000
 Q2V  H    C5   N4   107.12  3.000
 Q2V  H    C5   C6   111.21  3.000
 Q2V  N4   C5   C6   111.74  3.000
 Q2V  H    C5   O4   110.74  3.000
 Q2V  C6   C5   O4   107.03  3.000
 Q2V  N4   C5   O4   109.02  3.000
 Q2V  C4   N4   C5   128.61  3.000
 Q2V  C5   N4   C2   125.03  3.000
 Q2V  C4   N4   C2   106.22  3.000
 Q2V  C1   N2   C2   111.60  3.000
 Q2V  H7   C1   N2   116.17  3.000
 Q2V  H7   C1   N1   115.41  3.000
 Q2V  N2   C1   N1   128.42  3.000
 Q2V  H8   C4   N3   124.70  3.000
 Q2V  H8   C4   N4   121.97  3.000
 Q2V  N3   C4   N4   113.33  3.000
 Q2V  C4   N3   C3   104.42  3.000
 Q2V  N    C    C3   122.78  3.000
 Q2V  C3   C    N1   117.95  3.000
 Q2V  N    C    N1   119.28  3.000
 Q2V  H6   N    H5   118.46  3.000
 Q2V  H6   N    C    121.21  3.000
 Q2V  H5   N    C    120.32  3.000
 Q2V  C28  N6   C13  116.81  3.000
 Q2V  C13  N6   C12  115.78  3.000
 Q2V  C28  N6   C12   90.94  3.000
 Q2V  H22  C15  C14  106.42  3.000
 Q2V  H22  C15  C22  106.74  3.000
 Q2V  C14  C15  C22  114.66  3.000
 Q2V  H22  C15  C16  106.43  3.000
 Q2V  C22  C15  C16  111.75  3.000
 Q2V  C14  C15  C16  110.29  3.000
 Q2V  H18  C13  H19  106.48  3.000
 Q2V  H18  C13  C14  108.45  3.000
 Q2V  H19  C13  C14  110.62  3.000
 Q2V  H18  C13  N6   111.03  3.000
 Q2V  H19  C13  N6   108.95  3.000
 Q2V  C14  C13  N6   111.21  3.000
 Q2V  H36  C29  H35  106.32  3.000
 Q2V  H36  C29  N5   111.66  3.000
 Q2V  H35  C29  N5   108.38  3.000
 Q2V  H36  C29  C30  109.08  3.000
 Q2V  H35  C29  C30  107.94  3.000
 Q2V  N5   C29  C30  113.17  3.000
 Q2V  H21  C14  H20  105.83  3.000
 Q2V  H21  C14  C15  111.33  3.000
 Q2V  H20  C14  C15  106.93  3.000
 Q2V  H21  C14  C13  110.67  3.000
 Q2V  H20  C14  C13  108.85  3.000
 Q2V  C15  C14  C13  112.87  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
 Q2V  CONST_01  N3   C3   C    N1    180.00   0.0  0
 Q2V  CONST_02  C2   C3   C    N1      0.00   0.0  0
 Q2V  CONST_03  C2   N2   C1   N1      0.00   0.0  0
 Q2V  CONST_04  C4   N3   C3   C2      0.00   0.0  0
 Q2V  CONST_05  N3   C4   N4   C2      0.00   0.0  0
 Q2V  CONST_06  C1   N1   C    C3      0.00   0.0  0
 Q2V  CONST_07  N4   C4   N3   C3      0.00   0.0  0
 Q2V  CONST_08  C1   N2   C2   C3      0.00   0.0  0
 Q2V  CONST_09  C4   N4   C2   C3      0.00   0.0  0
 Q2V  CONST_10  C19  C20  C21  C16     0.00   0.0  0
 Q2V  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 Q2V  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 Q2V  CONST_13  C20  C21  C16  C17     0.00   0.0  0
 Q2V  CONST_14  C21  C20  C19  C18     0.00   0.0  0
 Q2V  CONST_15  C21  C16  C17  C18     0.00   0.0  0
 Q2V  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 Q2V  CONST_17  C25  C26  C27  C22     0.00   0.0  0
 Q2V  CONST_18  C26  C27  C22  C23     0.00   0.0  0
 Q2V  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 Q2V  CONST_20  C27  C22  C23  C24     0.00   0.0  0
 Q2V  CONST_21  C27  C26  C25  C24     0.00   0.0  0
 Q2V  CONST_22  C    C3   C2   N4    180.00   0.0  0
 Q2V  CONST_23  N3   C3   C2   N4      0.00   0.0  0
 Q2V  CONST_24  C1   N2   C2   N4    180.00   0.0  0
 Q2V  CONST_25  C    N1   C1   N2      0.00   0.0  0
 Q2V  CONST_26  C    C3   C2   N2      0.00   0.0  0
 Q2V  CONST_27  N3   C3   C2   N2    180.00   0.0  0
 Q2V  CONST_28  C4   N4   C2   N2    180.00   0.0  0
 Q2V  CONST_29  C    C3   N3   C4    180.00   0.0  0
 Q2V  CONST_30  C5   N4   C2   C3    180.00   0.0  0
 Q2V  CONST_31  N2   C2   N4   C5      0.00   0.0  0
 Q2V  CONST_32  N3   C4   N4   C5    180.00   0.0  0
 Q2V  CONST_33  N    C    C3   C2    180.00   0.0  0
 Q2V  CONST_34  C15  C16  C17  C18   180.00   0.0  0
 Q2V  CONST_35  C15  C16  C21  C20   180.00   0.0  0
 Q2V  CONST_36  C15  C22  C23  C24   180.00   0.0  0
 Q2V  CONST_37  C15  C22  C27  C26   180.00   0.0  0
 Q2V  CONST_38  N    C    N1   C1    180.00   0.0  0
 Q2V  CONST_39  N    C    C3   N3      0.00   0.0  0
 Q2V  CONST_40  H7   C1   N2   C2    180.00   0.0  0
 Q2V  CONST_41  H8   C4   N4   C2    180.00   0.0  0
 Q2V  CONST_42  H26  C20  C21  C16   180.00   0.0  0
 Q2V  CONST_43  H24  C18  C17  C16   180.00   0.0  0
 Q2V  CONST_44  H25  C19  C18  C17   180.00   0.0  0
 Q2V  CONST_45  H27  C21  C16  C17   180.00   0.0  0
 Q2V  CONST_46  H23  C17  C18  C19   180.00   0.0  0
 Q2V  CONST_47  H29  C24  C23  C22   180.00   0.0  0
 Q2V  CONST_48  H31  C26  C27  C22   180.00   0.0  0
 Q2V  CONST_49  H32  C27  C22  C23   180.00   0.0  0
 Q2V  CONST_50  H30  C25  C24  C23   180.00   0.0  0
 Q2V  CONST_51  H28  C23  C24  C25   180.00   0.0  0
 Q2V  CONST_52  H5   N    C    N1      0.00   0.0  0
 Q2V  CONST_53  H6   N    C    N1    180.00   0.0  0
 Q2V  Var_01    C28  N6   C12  C11    13.72  30.0  1
 Q2V  Var_02    C23  C22  C15  C16   -86.43  30.0  2
 Q2V  Var_03    C22  C15  C16  C17   -51.91  30.0  2
 Q2V  Var_04    C14  C13  N6   C12    66.36  30.0  3
 Q2V  Var_05    C29  N5   C9   C8   -120.66  30.0  3
 Q2V  Var_06    C11  C10  N5   C9    -74.57  30.0  3
 Q2V  Var_07    C16  C15  C14  C13   170.76  30.0  3
 Q2V  Var_08    C15  C14  C13  N6   -164.66  30.0  1
 Q2V  Var_09    C30  C29  N5   C9    149.61  30.0  2
 Q2V  Var_10    N5   C29  C30  C31   -66.47  30.0  2

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
 Q2V  chir_01  C6   C5   C7   O    negativ
 Q2V  chir_02  C8   O4   C7   C9   negativ
 Q2V  chir_03  C11  C28  C12  C10  negativ
 Q2V  chir_04  C31  N7   C32  C30  positiv
 Q2V  chir_05  C7   O1   C6   C8   negativ
 Q2V  chir_06  C5   O4   N4   C6   negativ

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
 Q2V  plan-1  C    0.020
 Q2V  plan-1  N    0.020
 Q2V  plan-1  H5   0.020
 Q2V  plan-1  H6   0.020
 Q2V  plan-2  C16  0.020
 Q2V  plan-2  C17  0.020
 Q2V  plan-2  C18  0.020
 Q2V  plan-2  C19  0.020
 Q2V  plan-2  C20  0.020
 Q2V  plan-2  C21  0.020
 Q2V  plan-2  C15  0.020
 Q2V  plan-2  H23  0.020
 Q2V  plan-2  H24  0.020
 Q2V  plan-2  H25  0.020
 Q2V  plan-2  H26  0.020
 Q2V  plan-2  H27  0.020
 Q2V  plan-3  C22  0.020
 Q2V  plan-3  C23  0.020
 Q2V  plan-3  C24  0.020
 Q2V  plan-3  C25  0.020
 Q2V  plan-3  C26  0.020
 Q2V  plan-3  C27  0.020
 Q2V  plan-3  C15  0.020
 Q2V  plan-3  H28  0.020
 Q2V  plan-3  H29  0.020
 Q2V  plan-3  H30  0.020
 Q2V  plan-3  H31  0.020
 Q2V  plan-3  H32  0.020
 Q2V  plan-4  N1   0.020
 Q2V  plan-4  C2   0.020
 Q2V  plan-4  C3   0.020
 Q2V  plan-4  C5   0.020
 Q2V  plan-4  N4   0.020
 Q2V  plan-4  N2   0.020
 Q2V  plan-4  C1   0.020
 Q2V  plan-4  C4   0.020
 Q2V  plan-4  N3   0.020
 Q2V  plan-4  C    0.020
 Q2V  plan-4  N    0.020
 Q2V  plan-4  H7   0.020
 Q2V  plan-4  H8   0.020
 Q2V  plan-5  C32  0.020
 Q2V  plan-5  O2   0.020
 Q2V  plan-5  C31  0.020
 Q2V  plan-5  O3   0.020

