# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 10:51:42 2021
#   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  88  46  .  2022-08-10  2022-11-17
;
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  -0.463  264.2808  -89.8105  211.7433
 Q2V  C2   C  CR56  0   0.491  265.3213  -89.8595  214.1802
 Q2V  C3   C  CR56  0   0.007  266.0114  -89.1638  213.1995
 Q2V  O4   O  O2    0  -0.481  266.7198  -89.8663  217.5430
 Q2V  C6   C  CH1   0  -0.040  265.6099  -91.7348  216.6669
 Q2V  C8   C  CH1   0   0.042  267.5016  -91.0079  217.9098
 Q2V  C9   C  CH2   0  -0.274  268.9876  -90.7041  217.8252
 Q2V  C10  C  CH2   0  -0.290  270.0919  -90.2221  219.9400
 Q2V  C11  C  C     0  -0.286  269.1016  -90.7949  220.9351
 Q2V  C12  C  C     0  -0.272  268.0391  -89.8056  221.4204
 Q2V  C16  C  CR6   0   0.218  266.1620  -86.0720  224.4450
 Q2V  C17  C  CR16  0  -0.298  264.8497  -86.4863  224.6654
 Q2V  C18  C  CR16  0  -0.214  263.7894  -85.6059  224.5019
 Q2V  C19  C  CR16  0  -0.253  264.0210  -84.2927  224.1116
 Q2V  C20  C  CR16  0  -0.213  265.3229  -83.8680  223.8880
 Q2V  C21  C  CR16  0  -0.332  266.3815  -84.7527  224.0555
 Q2V  C22  C  CR6   0   0.206  267.6874  -87.1991  226.0725
 Q2V  C23  C  CR16  0  -0.298  268.7533  -86.4922  226.6229
 Q2V  C24  C  CR16  0  -0.218  269.0856  -86.6254  227.9651
 Q2V  C25  C  CR16  0  -0.254  268.3520  -87.4747  228.7816
 Q2V  C26  C  CR16  0  -0.217  267.2877  -88.1875  228.2437
 Q2V  C27  C  CR16  0  -0.297  266.9596  -88.0506  226.9021
 Q2V  C28  C  C     0  -0.236  269.5341  -90.8883  222.4106
 Q2V  C30  C  CH2   0  -0.427  269.7079  -87.2396  218.8989
 Q2V  C32  C  C     0   0.518  267.8163  -85.7643  219.6232
 Q2V  O2   O  OH1   0  -0.590  267.7713  -86.1412  220.8992
 Q2V  C31  C  CH1   0  -0.212  268.2258  -86.8972  218.6940
 Q2V  N7   N  NH2   0  -0.754  267.9664  -86.6113  217.3033
 Q2V  N5   N  NT    0  -0.410  269.4416  -89.6950  218.7562
 Q2V  C7   C  CH1   0  -0.008  267.0602  -92.1147  216.9475
 Q2V  O1   O  OH1   0  -0.647  267.1299  -93.4085  217.4758
 Q2V  O    O  OH1   0  -0.657  264.7670  -92.0627  217.7391
 Q2V  C5   C  CH1   0   0.195  265.7142  -90.2113  216.6464
 Q2V  N4   N  NR5   0  -0.550  266.0687  -89.7175  215.3139
 Q2V  N2   N  N     0  -0.460  264.1678  -90.5090  214.0240
 Q2V  C1   C  CR16  0   0.050  263.7249  -90.4295  212.7817
 Q2V  C4   C  CR15  0   0.089  267.1357  -88.9303  214.9726
 Q2V  N3   N  N     0  -0.425  267.1418  -88.5890  213.7155
 Q2V  C    C  CR6   0   0.465  265.4377  -89.1619  211.9149
 Q2V  N    N  NH2   0  -0.812  266.0087  -88.5549  210.8717
 Q2V  N6   N  N     0  -0.399  268.2925  -90.2123  222.8095
 Q2V  C14  C  CH2   0  -0.427  267.1283  -88.3323  223.8606
 Q2V  C15  C  CH1   0  -0.437  267.3370  -87.0133  224.6097
 Q2V  H1   H  HCH1  0   0.263  265.2433  -92.1447  215.7202
 Q2V  H3   H  HCH1  0   0.233  267.2343  -91.2906  218.9329
 Q2V  H11  H  HCH2  0   0.200  269.5221  -91.6531  217.9841
 Q2V  H12  H  HCH2  0   0.223  269.2215  -90.4063  216.7983
 Q2V  H13  H  HCH2  0   0.212  270.8567  -90.9745  219.6859
 Q2V  H14  H  HCH2  0   0.219  270.6222  -89.4026  220.4318
 Q2V  H15  H  H     0   0.230  268.6755  -91.7371  220.5832
 Q2V  H17  H  H     0   0.215  268.3353  -88.7694  221.2149
 Q2V  H16  H  H     0   0.213  267.0117  -89.9424  221.0735
 Q2V  H23  H  HCR6  0   0.223  264.6429  -87.5075  224.9607
 Q2V  H24  H  HCR6  0   0.237  262.7776  -85.9489  224.6762
 Q2V  H25  H  HCR6  0   0.237  263.1927  -83.6087  223.9807
 Q2V  H26  H  HCR6  0   0.240  265.5190  -82.8485  223.5819
 Q2V  H27  H  HCR6  0   0.223  267.3961  -84.4084  223.8851
 Q2V  H28  H  HCR6  0   0.220  269.3333  -85.8299  225.9906
 Q2V  H29  H  HCR6  0   0.235  269.9209  -86.0687  228.3705
 Q2V  H30  H  HCR6  0   0.236  268.6088  -87.5842  229.8273
 Q2V  H31  H  HCR6  0   0.236  266.7126  -88.8572  228.8703
 Q2V  H32  H  HCR6  0   0.221  266.1284  -88.6217  226.5062
 Q2V  H34  H  H     0   0.216  269.6745  -91.8849  222.8358
 Q2V  H33  H  H     0   0.185  270.4376  -90.2972  222.6187
 Q2V  H38  H  HCH2  0   0.231  269.9303  -87.3214  219.9650
 Q2V  H37  H  HCH2  0   0.225  270.3264  -86.4213  218.5158
 Q2V  H39  H  HOH1  0   0.458  267.5211  -85.3908  221.4589
 Q2V  H4   H  HCH1  0   0.283  267.6497  -87.7837  218.9735
 Q2V  H40  H  HNH2  0   0.341  266.9716  -86.5521  217.1322
 Q2V  H42  H  HNH2  0   0.334  268.3582  -85.7132  217.0475
 Q2V  H2   H  HCH1  0   0.222  267.6326  -92.0379  216.0113
 Q2V  H10  H  HOH1  0   0.443  268.0471  -93.6975  217.4904
 Q2V  H9   H  HOH1  0   0.443  264.9027  -92.9898  217.9633
 Q2V  H    H  HCH1  0   0.266  264.7713  -89.7380  216.9348
 Q2V  H7   H  HCR6  0   0.230  262.7859  -90.9326  212.5761
 Q2V  H8   H  HCR5  0   0.308  267.8567  -88.5992  215.7047
 Q2V  H5   H  HNH2  0   0.374  265.5174  -88.4914  209.9967
 Q2V  H6   H  HNH2  0   0.391  266.8244  -87.9814  210.9963
 Q2V  H20  H  HCH2  0   0.252  266.7930  -88.0858  222.8497
 Q2V  H21  H  HCH2  0   0.220  266.3315  -88.9286  224.3120
 Q2V  H22  H  HCH1  0   0.235  268.1963  -86.5202  224.1429
 Q2V  C13  C  CH2   0  -0.252  268.4110  -89.1464  223.7740
 Q2V  C29  C  CH2   0  -0.288  270.0999  -88.5324  218.1890
 Q2V  O3   O  O     0  -0.405  267.5605  -84.6406  219.2673
 Q2V  H19  H  HCH2  0   0.231  268.6601  -89.5716  224.7509
 Q2V  H18  H  HCH2  0   0.167  269.2420  -88.4643  223.5127
 Q2V  H35  H  HCH2  0   0.236  269.8201  -88.4429  217.1395
 Q2V  H36  H  HCH2  0   0.212  271.1953  -88.6292  218.2124

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    1.335  0.020  1.335
 Q2V  C    N1   aromatic  1.337  0.020  1.337
 Q2V  C    C3   aromatic  1.407  0.020  1.407
 Q2V  N1   C1   aromatic  1.331  0.020  1.331
 Q2V  C3   N3   aromatic  1.369  0.020  1.369
 Q2V  C3   C2   aromatic  1.386  0.020  1.386
 Q2V  N3   C4   aromatic  1.303  0.020  1.303
 Q2V  C1   N2   aromatic  1.321  0.020  1.321
 Q2V  C2   N2   aromatic  1.333  0.020  1.333
 Q2V  C2   N4   aromatic  1.365  0.020  1.365
 Q2V  C4   N4   aromatic  1.369  0.020  1.369
 Q2V  N4   C5   single    1.465  0.020  1.465
 Q2V  C5   C6   single    1.527  0.020  1.527
 Q2V  C5   O4   single    1.391  0.020  1.391
 Q2V  C6   C7   single    1.525  0.020  1.525
 Q2V  C6   O    single    1.403  0.020  1.403
 Q2V  C7   C8   single    1.532  0.020  1.532
 Q2V  C7   O1   single    1.399  0.020  1.399
 Q2V  O4   C8   single    1.431  0.020  1.431
 Q2V  C29  C30  single    1.526  0.020  1.526
 Q2V  C29  N5   single    1.451  0.020  1.451
 Q2V  C9   C8   single    1.519  0.020  1.519
 Q2V  C9   N5   single    1.446  0.020  1.446
 Q2V  N7   C31  single    1.443  0.020  1.443
 Q2V  C30  C31  single    1.535  0.020  1.535
 Q2V  N5   C10  single    1.450  0.020  1.450
 Q2V  C31  C32  single    1.521  0.020  1.521
 Q2V  C10  C11  single    1.516  0.020  1.516
 Q2V  C32  O3   double    1.206  0.020  1.206
 Q2V  C32  O2   single    1.331  0.020  1.331
 Q2V  C11  C12  single    1.531  0.020  1.531
 Q2V  C11  C28  single    1.540  0.020  1.540
 Q2V  C12  N6   single    1.469  0.020  1.469
 Q2V  C28  N6   single    1.469  0.020  1.469
 Q2V  N6   C13  single    1.442  0.020  1.442
 Q2V  C19  C20  aromatic  1.388  0.020  1.388
 Q2V  C19  C18  aromatic  1.389  0.020  1.389
 Q2V  C20  C21  aromatic  1.390  0.020  1.390
 Q2V  C18  C17  aromatic  1.388  0.020  1.388
 Q2V  C21  C16  aromatic  1.393  0.020  1.393
 Q2V  C14  C13  single    1.522  0.020  1.522
 Q2V  C14  C15  single    1.531  0.020  1.531
 Q2V  C17  C16  aromatic  1.394  0.020  1.394
 Q2V  C16  C15  single    1.515  0.020  1.515
 Q2V  C15  C22  single    1.516  0.020  1.516
 Q2V  C22  C23  aromatic  1.392  0.020  1.392
 Q2V  C22  C27  aromatic  1.394  0.020  1.394
 Q2V  C23  C24  aromatic  1.389  0.020  1.389
 Q2V  C27  C26  aromatic  1.388  0.020  1.388
 Q2V  C24  C25  aromatic  1.388  0.020  1.388
 Q2V  C26  C25  aromatic  1.389  0.020  1.389
 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  O2   H39  single    0.850  0.020  0.980
 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   119.13  3.000
 Q2V  N2   C2   N4   128.44  3.000
 Q2V  N4   C2   C3   105.23  3.000
 Q2V  N2   C2   C3   126.33  3.000
 Q2V  C    C3   N3   132.86  3.000
 Q2V  N3   C3   C2   110.80  3.000
 Q2V  C    C3   C2   116.33  3.000
 Q2V  C5   O4   C8   111.24  3.000
 Q2V  H1   C6   C5   112.63  3.000
 Q2V  H1   C6   O    111.85  3.000
 Q2V  C5   C6   O    106.52  3.000
 Q2V  H1   C6   C7   112.60  3.000
 Q2V  O    C6   C7   111.87  3.000
 Q2V  C5   C6   C7   100.72  3.000
 Q2V  H3   C8   C7   109.28  3.000
 Q2V  H3   C8   C9   110.03  3.000
 Q2V  C7   C8   C9   113.05  3.000
 Q2V  H3   C8   O4   108.18  3.000
 Q2V  C9   C8   O4   111.13  3.000
 Q2V  C7   C8   O4   104.95  3.000
 Q2V  H12  C9   H11  105.44  3.000
 Q2V  H12  C9   N5   110.30  3.000
 Q2V  H11  C9   N5   110.87  3.000
 Q2V  H12  C9   C8   108.40  3.000
 Q2V  H11  C9   C8   107.14  3.000
 Q2V  N5   C9   C8   114.26  3.000
 Q2V  H14  C10  H13  106.18  3.000
 Q2V  H14  C10  N5   108.21  3.000
 Q2V  H13  C10  N5   111.78  3.000
 Q2V  H14  C10  C11  107.74  3.000
 Q2V  H13  C10  C11  110.28  3.000
 Q2V  N5   C10  C11  112.35  3.000
 Q2V  H15  C11  C28  111.46  3.000
 Q2V  H15  C11  C12  112.88  3.000
 Q2V  C28  C11  C12   86.01  3.000
 Q2V  H15  C11  C10  111.67  3.000
 Q2V  C28  C11  C10  117.91  3.000
 Q2V  C12  C11  C10  114.66  3.000
 Q2V  H16  C12  H17  108.21  3.000
 Q2V  H16  C12  N6   115.31  3.000
 Q2V  H17  C12  N6   113.08  3.000
 Q2V  H16  C12  C11  118.10  3.000
 Q2V  H17  C12  C11  111.32  3.000
 Q2V  N6   C12  C11   90.07  3.000
 Q2V  C15  C16  C21  119.79  3.000
 Q2V  C15  C16  C17  121.91  3.000
 Q2V  C21  C16  C17  118.30  3.000
 Q2V  H23  C17  C18  118.97  3.000
 Q2V  H23  C17  C16  120.22  3.000
 Q2V  C18  C17  C16  120.81  3.000
 Q2V  H24  C18  C19  120.03  3.000
 Q2V  H24  C18  C17  119.61  3.000
 Q2V  C19  C18  C17  120.35  3.000
 Q2V  H25  C19  C20  120.35  3.000
 Q2V  H25  C19  C18  120.25  3.000
 Q2V  C20  C19  C18  119.40  3.000
 Q2V  H26  C20  C21  119.71  3.000
 Q2V  H26  C20  C19  120.25  3.000
 Q2V  C21  C20  C19  120.03  3.000
 Q2V  H27  C21  C20  119.43  3.000
 Q2V  H27  C21  C16  119.46  3.000
 Q2V  C20  C21  C16  121.10  3.000
 Q2V  C15  C22  C27  121.91  3.000
 Q2V  C27  C22  C23  118.33  3.000
 Q2V  C15  C22  C23  119.75  3.000
 Q2V  H28  C23  C24  119.62  3.000
 Q2V  H28  C23  C22  119.29  3.000
 Q2V  C24  C23  C22  121.09  3.000
 Q2V  H29  C24  C25  120.15  3.000
 Q2V  H29  C24  C23  119.81  3.000
 Q2V  C25  C24  C23  120.04  3.000
 Q2V  H30  C25  C26  120.26  3.000
 Q2V  H30  C25  C24  120.32  3.000
 Q2V  C26  C25  C24  119.42  3.000
 Q2V  H31  C26  C27  119.67  3.000
 Q2V  H31  C26  C25  120.02  3.000
 Q2V  C27  C26  C25  120.31  3.000
 Q2V  H32  C27  C26  118.86  3.000
 Q2V  H32  C27  C22  120.33  3.000
 Q2V  C26  C27  C22  120.81  3.000
 Q2V  H33  C28  H34  108.12  3.000
 Q2V  H33  C28  N6   113.31  3.000
 Q2V  H34  C28  N6   115.00  3.000
 Q2V  H33  C28  C11  112.30  3.000
 Q2V  H34  C28  C11  117.66  3.000
 Q2V  N6   C28  C11   89.71  3.000
 Q2V  H37  C30  H38  106.41  3.000
 Q2V  H37  C30  C31  109.39  3.000
 Q2V  H38  C30  C31  110.10  3.000
 Q2V  H37  C30  C29  108.98  3.000
 Q2V  H38  C30  C29  109.78  3.000
 Q2V  C31  C30  C29  112.02  3.000
 Q2V  C31  C32  O2   112.56  3.000
 Q2V  O2   C32  O3   122.64  3.000
 Q2V  C31  C32  O3   124.79  3.000
 Q2V  H39  O2   C32  110.06  3.000
 Q2V  H4   C31  N7   108.19  3.000
 Q2V  H4   C31  C32  107.80  3.000
 Q2V  N7   C31  C32  113.12  3.000
 Q2V  H4   C31  C30  107.08  3.000
 Q2V  C32  C31  C30  110.15  3.000
 Q2V  N7   C31  C30  110.27  3.000
 Q2V  H42  N7   H40  106.61  3.000
 Q2V  H42  N7   C31  110.46  3.000
 Q2V  H40  N7   C31  110.58  3.000
 Q2V  C29  N5   C10  114.01  3.000
 Q2V  C10  N5   C9   114.38  3.000
 Q2V  C29  N5   C9   116.73  3.000
 Q2V  H2   C7   O1   111.10  3.000
 Q2V  H2   C7   C8   109.53  3.000
 Q2V  O1   C7   C8   114.62  3.000
 Q2V  H2   C7   C6   108.71  3.000
 Q2V  O1   C7   C6   110.31  3.000
 Q2V  C8   C7   C6   102.10  3.000
 Q2V  H10  O1   C7   109.33  3.000
 Q2V  H9   O    C6   108.55  3.000
 Q2V  H    C5   N4   107.62  3.000
 Q2V  H    C5   C6   111.68  3.000
 Q2V  N4   C5   C6   111.41  3.000
 Q2V  H    C5   O4   110.24  3.000
 Q2V  C6   C5   O4   106.75  3.000
 Q2V  N4   C5   O4   109.14  3.000
 Q2V  C4   N4   C5   127.54  3.000
 Q2V  C5   N4   C2   126.01  3.000
 Q2V  C4   N4   C2   106.23  3.000
 Q2V  C1   N2   C2   111.78  3.000
 Q2V  H7   C1   N2   116.13  3.000
 Q2V  H7   C1   N1   115.43  3.000
 Q2V  N2   C1   N1   128.44  3.000
 Q2V  H8   C4   N3   124.81  3.000
 Q2V  H8   C4   N4   121.85  3.000
 Q2V  N3   C4   N4   113.26  3.000
 Q2V  C4   N3   C3   104.47  3.000
 Q2V  N    C    C3   122.66  3.000
 Q2V  C3   C    N1   117.99  3.000
 Q2V  N    C    N1   119.35  3.000
 Q2V  H6   N    H5   117.93  3.000
 Q2V  H6   N    C    120.65  3.000
 Q2V  H5   N    C    119.98  3.000
 Q2V  C28  N6   C13  116.89  3.000
 Q2V  C13  N6   C12  116.22  3.000
 Q2V  C28  N6   C12   90.94  3.000
 Q2V  H21  C14  H20  106.34  3.000
 Q2V  H21  C14  C15  111.56  3.000
 Q2V  H20  C14  C15  107.46  3.000
 Q2V  H21  C14  C13  110.25  3.000
 Q2V  H20  C14  C13  109.06  3.000
 Q2V  C15  C14  C13  111.95  3.000
 Q2V  H22  C15  C14  106.63  3.000
 Q2V  H22  C15  C22  106.57  3.000
 Q2V  C14  C15  C22  113.46  3.000
 Q2V  H22  C15  C16  106.41  3.000
 Q2V  C22  C15  C16  111.13  3.000
 Q2V  C14  C15  C16  112.11  3.000
 Q2V  H18  C13  H19  106.22  3.000
 Q2V  H18  C13  C14  108.47  3.000
 Q2V  H19  C13  C14  110.43  3.000
 Q2V  H18  C13  N6   111.06  3.000
 Q2V  H19  C13  N6   109.18  3.000
 Q2V  C14  C13  N6   111.36  3.000
 Q2V  H36  C29  H35  106.46  3.000
 Q2V  H36  C29  N5   111.90  3.000
 Q2V  H35  C29  N5   109.00  3.000
 Q2V  H36  C29  C30  108.69  3.000
 Q2V  H35  C29  C30  108.21  3.000
 Q2V  N5   C29  C30  112.35  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  CONST_54  H39  O2   C32  O3      0.00   0.0  0
 Q2V  Var_01    C28  N6   C12  C11    13.98  30.0  1
 Q2V  Var_02    C23  C22  C15  C16  -100.13  30.0  2
 Q2V  Var_03    C22  C15  C16  C17   -78.20  30.0  2
 Q2V  Var_04    C14  C13  N6   C12    61.36  30.0  3
 Q2V  Var_05    C29  N5   C9   C8   -122.78  30.0  3
 Q2V  Var_06    C11  C10  N5   C9    -76.05  30.0  3
 Q2V  Var_07    C16  C15  C14  C13   167.70  30.0  3
 Q2V  Var_08    C15  C14  C13  N6   -166.18  30.0  1
 Q2V  Var_09    C30  C29  N5   C9    140.67  30.0  2
 Q2V  Var_10    N5   C29  C30  C31   -65.93  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  H39  0.020
 Q2V  plan-5  O3   0.020

