# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 12:25:01 2021
#   Inital geometry file: a 164 line input string
#   Ligand name: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)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
 Q2P  Q2P  5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine  ligand  72  39  .  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_Q2P
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
 Q2P  C1   C   CR16  0   0.038  262.0727  -89.7598  213.1984
 Q2P  O1   O   OH1   0  -0.664  265.7564  -93.0007  217.4043
 Q2P  C2   C   CR56  0   0.486  263.8044  -89.2537  214.4556
 Q2P  N    N   NH2   0  -0.816  264.1552  -87.7868  211.1616
 Q2P  C3   C   CR56  0  -0.004  264.3903  -88.5078  213.4443
 Q2P  C4   C   CR15  0   0.084  265.6870  -88.3477  215.1036
 Q2P  C5   C   CH1   0   0.191  264.4494  -89.6966  216.8597
 Q2P  C6   C   CH1   0  -0.052  264.2579  -91.2116  216.8427
 Q2P  C7   C   CH1   0  -0.012  265.7057  -91.6847  216.9316
 Q2P  C8   C   CH1   0   0.038  266.3239  -90.6440  217.8696
 Q2P  C9   C   CH2   0  -0.292  267.8054  -90.4215  217.6199
 Q2P  C10  C   CH2   0  -0.296  269.0780  -89.9445  219.6450
 Q2P  C11  C   C     0  -0.294  268.1088  -90.3484  220.7385
 Q2P  C12  C   C     0  -0.255  268.6176  -90.3839  222.1920
 Q2P  C14  C   CR6   0   0.102  266.2850  -87.8037  223.6639
 Q2P  C15  C   CR16  0  -0.265  266.2698  -86.4737  223.2609
 Q2P  C16  C   CR6   0  -0.026  265.0821  -85.7591  223.2990
 Q2P  C17  C   CR16  0  -0.227  263.9006  -86.3343  223.7312
 Q2P  C18  C   CR16  0  -0.250  263.9225  -87.6651  224.1325
 Q2P  C24  C   C     0   0.545  267.3049  -85.5143  219.6087
 Q2P  C23  C   CH1   0  -0.229  267.5561  -86.5565  218.5274
 Q2P  N7   N   NH2   0  -0.777  267.1500  -86.1383  217.1971
 Q2P  C22  C   CH2   0  -0.441  269.0038  -87.0283  218.5144
 Q2P  N5   N   NT    0  -0.415  268.4082  -89.4205  218.4708
 Q2P  O    O   OH1   0  -0.666  263.5313  -91.5315  217.9999
 Q2P  O4   O   O2    0  -0.487  265.5797  -89.4447  217.6312
 Q2P  N4   N   NR5   0  -0.548  264.6646  -89.1621  215.5127
 Q2P  N2   N   N     0  -0.460  262.6391  -89.8976  214.3840
 Q2P  N1   N   N     0  -0.473  262.5212  -89.0897  212.1397
 Q2P  N3   N   N     0  -0.456  265.5641  -87.9475  213.8701
 Q2P  C    C   CR6   0   0.450  263.6903  -88.4464  212.2258
 Q2P  C20  C   C     0  -0.255  267.1516  -89.2534  221.2213
 Q2P  N6   N   N     0  -0.410  267.4090  -89.6607  222.6054
 Q2P  C19  C   CR16  0  -0.273  265.0996  -88.3949  224.0957
 Q2P  CL   CL  CL    0  -0.132  265.0819  -84.0967  222.7844
 Q2P  H7   H   HCR6  0   0.251  261.1163  -90.2544  213.0657
 Q2P  H10  H   HOH1  0   0.465  266.6498  -93.3415  217.3019
 Q2P  H30  H   HOH1  0   0.460  265.9128  -84.4220  220.2878
 Q2P  H6   H   HNH2  0   0.402  263.5769  -87.6778  210.3462
 Q2P  H5   H   HNH2  0   0.409  264.9797  -87.2167  211.2338
 Q2P  H8   H   HCR5  0   0.314  266.4790  -88.0399  215.7708
 Q2P  H    H   HCH1  0   0.283  263.5809  -89.1858  217.2855
 Q2P  H1   H   HCH1  0   0.266  263.7559  -91.5657  215.9370
 Q2P  H2   H   HCH1  0   0.233  266.1634  -91.6018  215.9353
 Q2P  H3   H   HCH1  0   0.234  266.1525  -90.9495  218.9063
 Q2P  H11  H   HCH2  0   0.218  268.3089  -91.3946  217.7307
 Q2P  H12  H   HCH2  0   0.233  267.9348  -90.1405  216.5702
 Q2P  H14  H   HCH2  0   0.215  269.7408  -90.7889  219.3946
 Q2P  H13  H   HCH2  0   0.228  269.7221  -89.1617  220.0514
 Q2P  H15  H   H     0   0.248  267.5835  -91.2717  220.4876
 Q2P  H17  H   H     0   0.228  268.7618  -91.3572  222.6663
 Q2P  H16  H   H     0   0.202  269.5384  -89.7956  222.3177
 Q2P  H19  H   HCH2  0   0.250  267.7767  -89.0569  224.5546
 Q2P  H18  H   HCH2  0   0.210  268.3958  -87.9374  223.3439
 Q2P  H20  H   HCR6  0   0.272  267.1783  -86.0008  222.9110
 Q2P  H21  H   HCR6  0   0.280  262.9814  -85.7651  223.7533
 Q2P  H22  H   HCR6  0   0.267  263.0064  -88.1295  224.4727
 Q2P  H4   H   HCH1  0   0.291  266.9363  -87.4204  218.7942
 Q2P  H32  H   HNH2  0   0.358  266.1552  -85.9638  217.1537
 Q2P  H31  H   HNH2  0   0.349  267.6144  -85.2772  216.9344
 Q2P  H29  H   HCH2  0   0.233  269.3840  -87.1153  219.5335
 Q2P  H28  H   HCH2  0   0.234  269.6363  -86.2846  218.0194
 Q2P  H26  H   HCH2  0   0.234  268.7534  -88.2562  216.7847
 Q2P  H27  H   HCH2  0   0.213  270.2136  -88.6080  217.6902
 Q2P  H9   H   HOH1  0   0.457  263.6322  -92.4738  218.1736
 Q2P  H24  H   H     0   0.199  267.5437  -88.2535  220.9863
 Q2P  H25  H   H     0   0.227  266.1073  -89.2930  220.9035
 Q2P  H23  H   HCR6  0   0.256  265.1003  -89.4334  224.4023
 Q2P  C13  C   CH2   0  -0.349  267.5536  -88.6087  223.5817
 Q2P  C21  C   CH2   0  -0.289  269.1455  -88.3660  217.7962
 Q2P  O2   O   OH1   0  -0.596  266.0575  -85.0549  219.5673
 Q2P  O3   O   O     0  -0.444  268.1054  -85.1453  220.4336

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
 Q2P  N    C    single    1.336  0.020  1.336
 Q2P  C    N1   aromatic  1.337  0.020  1.337
 Q2P  C    C3   aromatic  1.407  0.020  1.407
 Q2P  N1   C1   aromatic  1.331  0.020  1.331
 Q2P  C3   N3   aromatic  1.369  0.020  1.369
 Q2P  C3   C2   aromatic  1.387  0.020  1.387
 Q2P  N3   C4   aromatic  1.303  0.020  1.303
 Q2P  C1   N2   aromatic  1.321  0.020  1.321
 Q2P  C2   N2   aromatic  1.333  0.020  1.333
 Q2P  C2   N4   aromatic  1.366  0.020  1.366
 Q2P  C4   N4   aromatic  1.370  0.020  1.370
 Q2P  N4   C5   single    1.465  0.020  1.465
 Q2P  C5   C6   single    1.527  0.020  1.527
 Q2P  C5   O4   single    1.391  0.020  1.391
 Q2P  C6   C7   single    1.526  0.020  1.526
 Q2P  C6   O    single    1.403  0.020  1.403
 Q2P  C7   C8   single    1.531  0.020  1.531
 Q2P  C7   O1   single    1.399  0.020  1.399
 Q2P  O4   C8   single    1.431  0.020  1.431
 Q2P  C21  C22  single    1.525  0.020  1.525
 Q2P  C21  N5   single    1.453  0.020  1.453
 Q2P  N7   C23  single    1.452  0.020  1.452
 Q2P  C9   C8   single    1.519  0.020  1.519
 Q2P  C9   N5   single    1.445  0.020  1.445
 Q2P  C22  C23  single    1.523  0.020  1.523
 Q2P  N5   C10  single    1.450  0.020  1.450
 Q2P  C23  C24  single    1.523  0.020  1.523
 Q2P  C10  C11  single    1.516  0.020  1.516
 Q2P  C24  O2   single    1.330  0.020  1.330
 Q2P  C24  O3   double    1.207  0.020  1.207
 Q2P  C11  C20  single    1.533  0.020  1.533
 Q2P  C11  C12  single    1.540  0.020  1.540
 Q2P  C20  N6   single    1.466  0.020  1.466
 Q2P  C12  N6   single    1.468  0.020  1.468
 Q2P  CL   C16  single    1.740  0.020  1.740
 Q2P  N6   C13  single    1.442  0.020  1.442
 Q2P  C16  C15  aromatic  1.387  0.020  1.387
 Q2P  C16  C17  aromatic  1.383  0.020  1.383
 Q2P  C15  C14  aromatic  1.390  0.020  1.390
 Q2P  C17  C18  aromatic  1.390  0.020  1.390
 Q2P  C14  C13  single    1.505  0.020  1.505
 Q2P  C14  C19  aromatic  1.393  0.020  1.393
 Q2P  C18  C19  aromatic  1.386  0.020  1.386
 Q2P  C1   H7   single    0.930  0.020  1.080
 Q2P  O1   H10  single    0.850  0.020  0.980
 Q2P  O2   H30  single    0.850  0.020  0.980
 Q2P  N    H6   single    0.860  0.020  1.020
 Q2P  N    H5   single    0.860  0.020  1.020
 Q2P  C4   H8   single    0.930  0.020  1.080
 Q2P  C5   H    single    0.970  0.020  1.090
 Q2P  C6   H1   single    0.970  0.020  1.090
 Q2P  C7   H2   single    0.970  0.020  1.090
 Q2P  C8   H3   single    0.970  0.020  1.090
 Q2P  C9   H11  single    0.970  0.020  1.090
 Q2P  C9   H12  single    0.970  0.020  1.090
 Q2P  C10  H14  single    0.970  0.020  1.090
 Q2P  C10  H13  single    0.970  0.020  1.090
 Q2P  C11  H15  single    0.970  0.020  1.090
 Q2P  C12  H17  single    0.970  0.020  1.090
 Q2P  C12  H16  single    0.970  0.020  1.090
 Q2P  C13  H19  single    0.970  0.020  1.090
 Q2P  C13  H18  single    0.970  0.020  1.090
 Q2P  C15  H20  single    0.930  0.020  1.080
 Q2P  C17  H21  single    0.930  0.020  1.080
 Q2P  C18  H22  single    0.930  0.020  1.080
 Q2P  C23  H4   single    0.970  0.020  1.090
 Q2P  N7   H32  single    0.890  0.020  1.040
 Q2P  N7   H31  single    0.890  0.020  1.040
 Q2P  C22  H29  single    0.970  0.020  1.090
 Q2P  C22  H28  single    0.970  0.020  1.090
 Q2P  C21  H26  single    0.970  0.020  1.090
 Q2P  C21  H27  single    0.970  0.020  1.090
 Q2P  O    H9   single    0.850  0.020  0.980
 Q2P  C20  H24  single    0.970  0.020  1.090
 Q2P  C20  H25  single    0.970  0.020  1.090
 Q2P  C19  H23  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
 Q2P  H7   C1   N1   115.42  3.000
 Q2P  H7   C1   N2   116.12  3.000
 Q2P  N1   C1   N2   128.46  3.000
 Q2P  H10  O1   C7   109.33  3.000
 Q2P  N2   C2   N4   128.64  3.000
 Q2P  N4   C2   C3   105.20  3.000
 Q2P  N2   C2   C3   126.15  3.000
 Q2P  H5   N    H6   117.94  3.000
 Q2P  H5   N    C    120.57  3.000
 Q2P  H6   N    C    119.96  3.000
 Q2P  C    C3   N3   132.72  3.000
 Q2P  N3   C3   C2   110.84  3.000
 Q2P  C    C3   C2   116.42  3.000
 Q2P  H8   C4   N3   124.50  3.000
 Q2P  H8   C4   N4   122.15  3.000
 Q2P  N3   C4   N4   113.28  3.000
 Q2P  H    C5   N4   107.71  3.000
 Q2P  H    C5   O4   110.16  3.000
 Q2P  N4   C5   O4   108.93  3.000
 Q2P  H    C5   C6   111.60  3.000
 Q2P  O4   C5   C6   106.71  3.000
 Q2P  N4   C5   C6   111.72  3.000
 Q2P  H1   C6   O    111.79  3.000
 Q2P  H1   C6   C7   112.53  3.000
 Q2P  O    C6   C7   111.88  3.000
 Q2P  H1   C6   C5   112.81  3.000
 Q2P  O    C6   C5   106.37  3.000
 Q2P  C7   C6   C5   100.83  3.000
 Q2P  H2   C7   C8   109.62  3.000
 Q2P  H2   C7   C6   108.59  3.000
 Q2P  C8   C7   C6   102.01  3.000
 Q2P  H2   C7   O1   111.21  3.000
 Q2P  C8   C7   O1   114.69  3.000
 Q2P  C6   C7   O1   110.22  3.000
 Q2P  H3   C8   O4   108.07  3.000
 Q2P  H3   C8   C9   110.45  3.000
 Q2P  O4   C8   C9   110.92  3.000
 Q2P  H3   C8   C7   109.11  3.000
 Q2P  C9   C8   C7   113.12  3.000
 Q2P  O4   C8   C7   104.92  3.000
 Q2P  H12  C9   H11  105.63  3.000
 Q2P  H12  C9   N5   109.73  3.000
 Q2P  H11  C9   N5   111.22  3.000
 Q2P  H12  C9   C8   108.10  3.000
 Q2P  H11  C9   C8   107.46  3.000
 Q2P  N5   C9   C8   114.29  3.000
 Q2P  H13  C10  H14  106.20  3.000
 Q2P  H13  C10  N5   108.35  3.000
 Q2P  H14  C10  N5   111.76  3.000
 Q2P  H13  C10  C11  107.43  3.000
 Q2P  H14  C10  C11  110.13  3.000
 Q2P  N5   C10  C11  112.65  3.000
 Q2P  H15  C11  C20  112.10  3.000
 Q2P  H15  C11  C12  110.88  3.000
 Q2P  C20  C11  C12   85.72  3.000
 Q2P  H15  C11  C10  111.55  3.000
 Q2P  C12  C11  C10  118.40  3.000
 Q2P  C20  C11  C10  115.86  3.000
 Q2P  H16  C12  H17  108.45  3.000
 Q2P  H16  C12  N6   113.18  3.000
 Q2P  H17  C12  N6   115.18  3.000
 Q2P  H16  C12  C11  111.84  3.000
 Q2P  H17  C12  C11  118.29  3.000
 Q2P  N6   C12  C11   89.00  3.000
 Q2P  C19  C14  C15  119.12  3.000
 Q2P  C19  C14  C13  120.48  3.000
 Q2P  C15  C14  C13  120.36  3.000
 Q2P  H20  C15  C16  120.18  3.000
 Q2P  H20  C15  C14  120.17  3.000
 Q2P  C16  C15  C14  119.65  3.000
 Q2P  CL   C16  C17  119.31  3.000
 Q2P  C17  C16  C15  121.72  3.000
 Q2P  CL   C16  C15  118.97  3.000
 Q2P  H21  C17  C18  120.76  3.000
 Q2P  H21  C17  C16  120.90  3.000
 Q2P  C18  C17  C16  118.35  3.000
 Q2P  H22  C18  C19  120.11  3.000
 Q2P  H22  C18  C17  119.23  3.000
 Q2P  C19  C18  C17  120.66  3.000
 Q2P  C23  C24  O3   125.81  3.000
 Q2P  O3   C24  O2   122.52  3.000
 Q2P  C23  C24  O2   111.66  3.000
 Q2P  H4   C23  C22  107.18  3.000
 Q2P  H4   C23  N7   106.97  3.000
 Q2P  C22  C23  N7   110.32  3.000
 Q2P  H4   C23  C24  105.86  3.000
 Q2P  C22  C23  C24  112.02  3.000
 Q2P  N7   C23  C24  114.03  3.000
 Q2P  H31  N7   H32  107.06  3.000
 Q2P  H31  N7   C23  110.74  3.000
 Q2P  H32  N7   C23  111.36  3.000
 Q2P  H28  C22  H29  105.98  3.000
 Q2P  H28  C22  C21  109.23  3.000
 Q2P  H29  C22  C21  109.72  3.000
 Q2P  H28  C22  C23  110.04  3.000
 Q2P  H29  C22  C23  110.36  3.000
 Q2P  C21  C22  C23  111.36  3.000
 Q2P  C21  N5   C10  113.82  3.000
 Q2P  C10  N5   C9   114.78  3.000
 Q2P  C21  N5   C9   116.17  3.000
 Q2P  H9   O    C6   108.51  3.000
 Q2P  C8   O4   C5   111.29  3.000
 Q2P  C5   N4   C4   126.96  3.000
 Q2P  C5   N4   C2   126.48  3.000
 Q2P  C4   N4   C2   106.19  3.000
 Q2P  C2   N2   C1   111.87  3.000
 Q2P  C    N1   C1   119.05  3.000
 Q2P  C4   N3   C3   104.46  3.000
 Q2P  N1   C    C3   118.03  3.000
 Q2P  C3   C    N    122.59  3.000
 Q2P  N1   C    N    119.38  3.000
 Q2P  H25  C20  H24  108.16  3.000
 Q2P  H25  C20  N6   115.64  3.000
 Q2P  H24  C20  N6   113.08  3.000
 Q2P  H25  C20  C11  118.66  3.000
 Q2P  H24  C20  C11  111.08  3.000
 Q2P  N6   C20  C11   89.38  3.000
 Q2P  C20  N6   C13  117.00  3.000
 Q2P  C13  N6   C12  117.87  3.000
 Q2P  C20  N6   C12   90.89  3.000
 Q2P  H23  C19  C18  119.88  3.000
 Q2P  H23  C19  C14  119.62  3.000
 Q2P  C18  C19  C14  120.50  3.000
 Q2P  H18  C13  H19  106.57  3.000
 Q2P  H18  C13  N6   112.00  3.000
 Q2P  H19  C13  N6   108.87  3.000
 Q2P  H18  C13  C14  109.27  3.000
 Q2P  H19  C13  C14  110.03  3.000
 Q2P  N6   C13  C14  110.04  3.000
 Q2P  H27  C21  H26  106.37  3.000
 Q2P  H27  C21  N5   112.19  3.000
 Q2P  H26  C21  N5   108.74  3.000
 Q2P  H27  C21  C22  109.18  3.000
 Q2P  H26  C21  C22  108.37  3.000
 Q2P  N5   C21  C22  111.77  3.000
 Q2P  H30  O2   C24  110.01  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
 Q2P  CONST_01  C3   C    N1   C1      0.00   0.0  0
 Q2P  CONST_02  C3   C2   N2   C1      0.00   0.0  0
 Q2P  CONST_03  N4   C2   N2   C1    180.00   0.0  0
 Q2P  CONST_04  N1   C    C3   C2      0.00   0.0  0
 Q2P  CONST_05  C4   N3   C3   C2      0.00   0.0  0
 Q2P  CONST_06  N1   C1   N2   C2      0.00   0.0  0
 Q2P  CONST_07  N3   C4   N4   C2      0.00   0.0  0
 Q2P  CONST_08  N4   C4   N3   C3      0.00   0.0  0
 Q2P  CONST_09  C4   N4   C2   C3      0.00   0.0  0
 Q2P  CONST_10  C    C3   N3   C4    180.00   0.0  0
 Q2P  CONST_11  N2   C2   N4   C4    180.00   0.0  0
 Q2P  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 Q2P  CONST_13  C17  C18  C19  C14     0.00   0.0  0
 Q2P  CONST_14  C18  C17  C16  C15     0.00   0.0  0
 Q2P  CONST_15  C18  C19  C14  C15     0.00   0.0  0
 Q2P  CONST_16  C19  C14  C15  C16     0.00   0.0  0
 Q2P  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 Q2P  CONST_18  C    C3   C2   N4    180.00   0.0  0
 Q2P  CONST_19  N3   C3   C2   N4      0.00   0.0  0
 Q2P  CONST_20  C    N1   C1   N2      0.00   0.0  0
 Q2P  CONST_21  C    C3   C2   N2      0.00   0.0  0
 Q2P  CONST_22  N3   C3   C2   N2    180.00   0.0  0
 Q2P  CONST_23  N3   C3   C    N1    180.00   0.0  0
 Q2P  CONST_24  C5   N4   C2   C3    180.00   0.0  0
 Q2P  CONST_25  N2   C2   N4   C5      0.00   0.0  0
 Q2P  CONST_26  N3   C4   N4   C5    180.00   0.0  0
 Q2P  CONST_27  N    C    N1   C1    180.00   0.0  0
 Q2P  CONST_28  N    C    C3   C2    180.00   0.0  0
 Q2P  CONST_29  N3   C3   C    N       0.00   0.0  0
 Q2P  CONST_30  C16  C15  C14  C13   180.00   0.0  0
 Q2P  CONST_31  C18  C19  C14  C13   180.00   0.0  0
 Q2P  CONST_32  CL   C16  C15  C14   180.00   0.0  0
 Q2P  CONST_33  CL   C16  C17  C18   180.00   0.0  0
 Q2P  CONST_34  H7   C1   N2   C2    180.00   0.0  0
 Q2P  CONST_35  H8   C4   N4   C2    180.00   0.0  0
 Q2P  CONST_36  H22  C18  C19  C14   180.00   0.0  0
 Q2P  CONST_37  H21  C17  C16  C15   180.00   0.0  0
 Q2P  CONST_38  H23  C19  C14  C15   180.00   0.0  0
 Q2P  CONST_39  H20  C15  C16  C17   180.00   0.0  0
 Q2P  CONST_40  H6   N    C    C3    180.00   0.0  0
 Q2P  CONST_41  H5   N    C    C3      0.00   0.0  0
 Q2P  CONST_42  H30  O2   C24  O3      0.00   0.0  0
 Q2P  Var_01    C12  N6   C20  C11    17.24  30.0  1
 Q2P  Var_02    C14  C13  N6   C12   168.20  30.0  3
 Q2P  Var_03    N6   C13  C14  C15  -113.82  30.0  2
 Q2P  Var_04    C21  N5   C9   C8   -127.35  30.0  3
 Q2P  Var_05    C11  C10  N5   C9    -77.04  30.0  3
 Q2P  Var_06    C22  C21  N5   C9    144.96  30.0  2
 Q2P  Var_07    N5   C21  C22  C23   -62.70  30.0  3

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
 Q2P  chir_01  C5   N4   C6   O4   negativ
 Q2P  chir_02  C6   O    C7   C5   positiv
 Q2P  chir_03  C7   O1   C8   C6   positiv
 Q2P  chir_04  C8   O4   C7   C9   negativ
 Q2P  chir_05  C11  C12  C20  C10  negativ
 Q2P  chir_06  C23  N7   C24  C22  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
 Q2P  plan-1  N    0.020
 Q2P  plan-1  C    0.020
 Q2P  plan-1  H6   0.020
 Q2P  plan-1  H5   0.020
 Q2P  plan-2  C14  0.020
 Q2P  plan-2  C15  0.020
 Q2P  plan-2  C16  0.020
 Q2P  plan-2  C17  0.020
 Q2P  plan-2  C18  0.020
 Q2P  plan-2  C19  0.020
 Q2P  plan-2  CL   0.020
 Q2P  plan-2  H20  0.020
 Q2P  plan-2  H21  0.020
 Q2P  plan-2  H22  0.020
 Q2P  plan-2  H23  0.020
 Q2P  plan-2  C13  0.020
 Q2P  plan-3  C1   0.020
 Q2P  plan-3  C2   0.020
 Q2P  plan-3  N    0.020
 Q2P  plan-3  C3   0.020
 Q2P  plan-3  C4   0.020
 Q2P  plan-3  C5   0.020
 Q2P  plan-3  N4   0.020
 Q2P  plan-3  N2   0.020
 Q2P  plan-3  N1   0.020
 Q2P  plan-3  N3   0.020
 Q2P  plan-3  C    0.020
 Q2P  plan-3  H7   0.020
 Q2P  plan-3  H8   0.020
 Q2P  plan-4  C24  0.020
 Q2P  plan-4  C23  0.020
 Q2P  plan-4  H30  0.020
 Q2P  plan-4  O2   0.020
 Q2P  plan-4  O3   0.020

