# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 16:36:02 2022
#   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  71  39  .  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_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   0.037  261.8256  -89.4554  213.2457
 Q2P  O1   O   OH1    0  -0.660  265.7415  -92.9201  217.5448
 Q2P  C2   C   CR56   0   0.484  263.7541  -89.2538  214.2745
 Q2P  N    N   NH2    0  -0.816  264.0561  -88.2459  210.8098
 Q2P  C3   C   CR56   0  -0.001  264.3847  -88.7847  213.1328
 Q2P  C4   C   CR15   0   0.096  265.8611  -88.8085  214.6424
 Q2P  C5   C   CH1    0   0.184  264.5107  -89.6679  216.6278
 Q2P  C6   C   CH1    0  -0.047  264.3003  -91.1769  216.7551
 Q2P  C7   C   CH1    0  -0.011  265.7363  -91.6512  216.9579
 Q2P  C8   C   CH1    0   0.034  266.3132  -90.5296  217.8256
 Q2P  C9   C   CH2    0  -0.306  267.8160  -90.3632  217.7053
 Q2P  C10  C   CH2    0  -0.293  269.0361  -89.7291  219.7048
 Q2P  C11  C   CH1    0  -0.297  268.0851  -90.2428  220.7656
 Q2P  C12  C   CH2    0  -0.252  268.6047  -90.3174  222.2124
 Q2P  C14  C   CR6    0   0.107  266.1808  -87.9385  223.8754
 Q2P  C15  C   CR16   0  -0.276  265.9480  -86.7070  223.2731
 Q2P  C16  C   CR6    0  -0.034  264.7162  -86.0894  223.4307
 Q2P  C17  C   CR16   0  -0.227  263.7030  -86.6710  224.1741
 Q2P  C18  C   CR16   0  -0.249  263.9401  -87.9041  224.7687
 Q2P  C24  C   C      0   0.391  267.5751  -85.0435  219.4099
 Q2P  C23  C   CH1    0  -0.206  267.5874  -86.2833  218.4801
 Q2P  N7   N   NH2    0  -0.788  267.1035  -86.0525  217.1249
 Q2P  C22  C   CH2    0  -0.441  268.9963  -86.8809  218.4308
 Q2P  N5   N   NT     0  -0.415  268.3440  -89.2806  218.5127
 Q2P  O    O   OH1    0  -0.660  263.5161  -91.3842  217.8987
 Q2P  O4   O   O2     0  -0.492  265.6453  -89.3501  217.3675
 Q2P  N4   N   NR5    0  -0.538  264.7199  -89.2718  215.2372
 Q2P  N2   N   N      0  -0.459  262.4735  -89.6049  214.3876
 Q2P  N1   N   N      0  -0.471  262.2948  -89.0224  212.0784
 Q2P  N3   N   N      0  -0.451  265.7027  -88.5113  213.3845
 Q2P  C    C   CR6    0   0.454  263.5830  -88.6743  211.9813
 Q2P  C20  C   CH2    0  -0.266  267.0622  -89.2330  221.3017
 Q2P  N6   N   NT     0  -0.410  267.3692  -89.6695  222.6699
 Q2P  C19  C   CR16   0  -0.282  265.1646  -88.5359  224.6172
 Q2P  CL   CL  CL     0  -0.137  264.4413  -84.5532  222.6686
 Q2P  H7   H   HCR6   0   0.249  260.7730  -89.7187  213.2553
 Q2P  H10  H   HOH1   0   0.464  266.6463  -93.2409  217.6082
 Q2P  H6   H   HNH2   0   0.402  263.4404  -88.1446  210.0214
 Q2P  H5   H   HNH2   0   0.410  265.0079  -87.9377  210.7152
 Q2P  H8   H   HCR5   0   0.301  266.7852  -88.7015  215.1875
 Q2P  H    H   HCH1   0   0.279  263.6409  -89.1140  216.9938
 Q2P  H1   H   HCH1   0   0.259  263.8370  -91.6066  215.8593
 Q2P  H2   H   HCH1   0   0.231  266.2478  -91.6553  215.9838
 Q2P  H3   H   HCH1   0   0.237  266.0413  -90.7028  218.8730
 Q2P  H11  H   HCH2   0   0.228  268.2780  -91.3224  217.9806
 Q2P  H12  H   HCH2   0   0.238  268.0692  -90.2101  216.6513
 Q2P  H14  H   HCH2   0   0.207  269.7934  -90.4984  219.4760
 Q2P  H13  H   HCH2   0   0.230  269.5789  -88.8801  220.1254
 Q2P  H15  H   HCH1   0   0.246  267.6161  -91.1818  220.4624
 Q2P  H17  H   HCH2   0   0.224  268.7968  -91.3029  222.6429
 Q2P  H16  H   HCH2   0   0.201  269.4994  -89.6952  222.3566
 Q2P  H19  H   HCH2   0   0.245  267.8241  -89.0987  224.6085
 Q2P  H18  H   HCH2   0   0.210  268.2638  -87.8939  223.3978
 Q2P  H20  H   HCR6   0   0.290  266.7193  -86.2383  222.6736
 Q2P  H21  H   HCR6   0   0.275  262.7480  -86.1770  224.2906
 Q2P  H22  H   HCR6   0   0.263  263.1576  -88.3697  225.3535
 Q2P  H4   H   HCH1   0   0.213  266.9348  -87.0347  218.9353
 Q2P  H32  H   HNH2   0   0.332  266.1148  -85.8369  217.1640
 Q2P  H31  H   HNH2   0   0.321  267.5337  -85.2003  216.7829
 Q2P  H29  H   HCH2   0   0.221  269.4071  -86.9251  219.4413
 Q2P  H28  H   HCH2   0   0.211  269.6548  -86.2075  217.8698
 Q2P  H26  H   HCH2   0   0.236  268.6258  -88.1755  216.7807
 Q2P  H27  H   HCH2   0   0.196  270.1232  -88.5314  217.6256
 Q2P  H9   H   HOH1   0   0.455  263.6226  -92.2997  218.1798
 Q2P  H24  H   HCH2   0   0.204  267.3713  -88.1995  221.0949
 Q2P  H25  H   HCH2   0   0.223  266.0178  -89.3462  221.0008
 Q2P  H23  H   HCR6   0   0.252  265.3379  -89.4975  225.0846
 Q2P  C13  C   CH2    0  -0.358  267.4972  -88.6377  223.6721
 Q2P  C21  C   CH2    0  -0.287  269.0663  -88.2561  217.7747
 Q2P  O3   O   O      0  -0.610  267.7833  -85.2667  220.6249
 Q2P  O2   O   OC    -1  -0.596  267.3804  -83.9303  218.8863

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    1.334  0.020  1.334
 Q2P  C    N1   aromatic  1.338  0.020  1.338
 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  1.386  0.020  1.386
 Q2P  N3   C4   aromatic  1.302  0.020  1.302
 Q2P  C1   N2   aromatic  1.321  0.020  1.321
 Q2P  C2   N2   aromatic  1.333  0.020  1.333
 Q2P  C2   N4   aromatic  1.364  0.020  1.364
 Q2P  C4   N4   aromatic  1.368  0.020  1.368
 Q2P  N4   C5   single    1.461  0.020  1.461
 Q2P  C5   C6   single    1.529  0.020  1.529
 Q2P  C5   O4   single    1.391  0.020  1.391
 Q2P  C6   C7   single    1.526  0.020  1.526
 Q2P  C6   O    single    1.402  0.020  1.402
 Q2P  C7   C8   single    1.531  0.020  1.531
 Q2P  C7   O1   single    1.398  0.020  1.398
 Q2P  O4   C8   single    1.431  0.020  1.431
 Q2P  C21  C22  single    1.525  0.020  1.525
 Q2P  C21  N5   single    1.455  0.020  1.455
 Q2P  N7   C23  single    1.457  0.020  1.457
 Q2P  C9   C8   single    1.517  0.020  1.517
 Q2P  C9   N5   single    1.450  0.020  1.450
 Q2P  C22  C23  single    1.531  0.020  1.531
 Q2P  N5   C10  single    1.450  0.020  1.450
 Q2P  C23  C24  single    1.550  0.020  1.550
 Q2P  C10  C11  single    1.514  0.020  1.514
 Q2P  C24  O2   deloc     1.245  0.020  1.245
 Q2P  C24  O3   deloc     1.253  0.020  1.253
 Q2P  C11  C20  single    1.534  0.020  1.534
 Q2P  C11  C12  single    1.539  0.020  1.539
 Q2P  C20  N6   single    1.468  0.020  1.468
 Q2P  C12  N6   single    1.468  0.020  1.468
 Q2P  CL   C16  single    1.737  0.020  1.737
 Q2P  N6   C13  single    1.444  0.020  1.444
 Q2P  C16  C15  aromatic  1.387  0.020  1.387
 Q2P  C16  C17  aromatic  1.385  0.020  1.385
 Q2P  C15  C14  aromatic  1.390  0.020  1.390
 Q2P  C17  C18  aromatic  1.389  0.020  1.389
 Q2P  C14  C13  single    1.504  0.020  1.504
 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  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   115.39  3.000
 Q2P  H7   C1   N2   116.14  3.000
 Q2P  N1   C1   N2   128.46  3.000
 Q2P  H10  O1   C7   109.50  3.000
 Q2P  N2   C2   N4   128.11  3.000
 Q2P  N4   C2   C3   105.29  3.000
 Q2P  N2   C2   C3   126.60  3.000
 Q2P  H5   N    H6   118.39  3.000
 Q2P  H5   N    C    121.13  3.000
 Q2P  H6   N    C    120.24  3.000
 Q2P  C    C3   N3   133.08  3.000
 Q2P  N3   C3   C2   110.74  3.000
 Q2P  C    C3   C2   116.19  3.000
 Q2P  H8   C4   N3   124.75  3.000
 Q2P  H8   C4   N4   121.93  3.000
 Q2P  N3   C4   N4   113.32  3.000
 Q2P  H    C5   N4   107.15  3.000
 Q2P  H    C5   O4   110.79  3.000
 Q2P  N4   C5   O4   109.11  3.000
 Q2P  H    C5   C6   111.25  3.000
 Q2P  O4   C5   C6   107.06  3.000
 Q2P  N4   C5   C6   111.50  3.000
 Q2P  H1   C6   O    111.85  3.000
 Q2P  H1   C6   C7   112.61  3.000
 Q2P  O    C6   C7   111.84  3.000
 Q2P  H1   C6   C5   112.15  3.000
 Q2P  O    C6   C5   106.91  3.000
 Q2P  C7   C6   C5   100.86  3.000
 Q2P  H2   C7   C8   109.23  3.000
 Q2P  H2   C7   C6   108.72  3.000
 Q2P  C8   C7   C6   101.67  3.000
 Q2P  H2   C7   O1   111.50  3.000
 Q2P  C8   C7   O1   115.19  3.000
 Q2P  C6   C7   O1   109.96  3.000
 Q2P  H3   C8   O4   108.69  3.000
 Q2P  H3   C8   C9   109.81  3.000
 Q2P  O4   C8   C9   110.28  3.000
 Q2P  H3   C8   C7   109.42  3.000
 Q2P  C9   C8   C7   114.13  3.000
 Q2P  O4   C8   C7   104.28  3.000
 Q2P  H12  C9   H11  105.41  3.000
 Q2P  H12  C9   N5   110.34  3.000
 Q2P  H11  C9   N5   111.03  3.000
 Q2P  H12  C9   C8   108.71  3.000
 Q2P  H11  C9   C8   107.50  3.000
 Q2P  N5   C9   C8   113.49  3.000
 Q2P  H13  C10  H14  106.30  3.000
 Q2P  H13  C10  N5   108.27  3.000
 Q2P  H14  C10  N5   111.89  3.000
 Q2P  H13  C10  C11  107.83  3.000
 Q2P  H14  C10  C11  109.86  3.000
 Q2P  N5   C10  C11  112.41  3.000
 Q2P  H15  C11  C20  112.12  3.000
 Q2P  H15  C11  C12  111.36  3.000
 Q2P  C20  C11  C12   85.90  3.000
 Q2P  H15  C11  C10  111.51  3.000
 Q2P  C12  C11  C10  117.58  3.000
 Q2P  C20  C11  C10  116.12  3.000
 Q2P  H16  C12  H17  108.41  3.000
 Q2P  H16  C12  N6   113.22  3.000
 Q2P  H17  C12  N6   115.05  3.000
 Q2P  H16  C12  C11  111.75  3.000
 Q2P  H17  C12  C11  118.26  3.000
 Q2P  N6   C12  C11   89.28  3.000
 Q2P  C19  C14  C15  119.24  3.000
 Q2P  C19  C14  C13  120.73  3.000
 Q2P  C15  C14  C13  119.97  3.000
 Q2P  H20  C15  C16  120.16  3.000
 Q2P  H20  C15  C14  120.24  3.000
 Q2P  C16  C15  C14  119.59  3.000
 Q2P  CL   C16  C17  119.42  3.000
 Q2P  C17  C16  C15  121.59  3.000
 Q2P  CL   C16  C15  118.99  3.000
 Q2P  H21  C17  C18  120.67  3.000
 Q2P  H21  C17  C16  120.80  3.000
 Q2P  C18  C17  C16  118.53  3.000
 Q2P  H22  C18  C19  120.12  3.000
 Q2P  H22  C18  C17  119.32  3.000
 Q2P  C19  C18  C17  120.56  3.000
 Q2P  C23  C24  O3   115.98  3.000
 Q2P  O3   C24  O2   126.37  3.000
 Q2P  C23  C24  O2   117.65  3.000
 Q2P  H4   C23  C22  107.10  3.000
 Q2P  H4   C23  N7   107.31  3.000
 Q2P  C22  C23  N7   109.72  3.000
 Q2P  H4   C23  C24  107.16  3.000
 Q2P  C22  C23  C24  109.81  3.000
 Q2P  N7   C23  C24  115.38  3.000
 Q2P  H31  N7   H32  104.38  3.000
 Q2P  H31  N7   C23  107.81  3.000
 Q2P  H32  N7   C23  108.78  3.000
 Q2P  H28  C22  H29  105.81  3.000
 Q2P  H28  C22  C21  107.82  3.000
 Q2P  H29  C22  C21  110.15  3.000
 Q2P  H28  C22  C23  109.23  3.000
 Q2P  H29  C22  C23  109.41  3.000
 Q2P  C21  C22  C23  114.08  3.000
 Q2P  C21  N5   C10  113.46  3.000
 Q2P  C10  N5   C9   113.63  3.000
 Q2P  C21  N5   C9   115.09  3.000
 Q2P  H9   O    C6   108.46  3.000
 Q2P  C8   O4   C5   111.26  3.000
 Q2P  C5   N4   C4   128.70  3.000
 Q2P  C5   N4   C2   125.03  3.000
 Q2P  C4   N4   C2   106.22  3.000
 Q2P  C2   N2   C1   111.59  3.000
 Q2P  C    N1   C1   119.20  3.000
 Q2P  C4   N3   C3   104.42  3.000
 Q2P  N1   C    C3   117.95  3.000
 Q2P  C3   C    N    122.80  3.000
 Q2P  N1   C    N    119.25  3.000
 Q2P  H25  C20  H24  108.33  3.000
 Q2P  H25  C20  N6   115.19  3.000
 Q2P  H24  C20  N6   113.35  3.000
 Q2P  H25  C20  C11  118.22  3.000
 Q2P  H24  C20  C11  111.46  3.000
 Q2P  N6   C20  C11   89.46  3.000
 Q2P  C20  N6   C13  116.92  3.000
 Q2P  C13  N6   C12  117.19  3.000
 Q2P  C20  N6   C12   90.97  3.000
 Q2P  H23  C19  C18  119.92  3.000
 Q2P  H23  C19  C14  119.60  3.000
 Q2P  C18  C19  C14  120.48  3.000
 Q2P  H18  C13  H19  106.82  3.000
 Q2P  H18  C13  N6   111.77  3.000
 Q2P  H19  C13  N6   108.64  3.000
 Q2P  H18  C13  C14  109.17  3.000
 Q2P  H19  C13  C14  109.98  3.000
 Q2P  N6   C13  C14  110.38  3.000
 Q2P  H27  C21  H26  106.42  3.000
 Q2P  H27  C21  N5   111.64  3.000
 Q2P  H26  C21  N5   108.30  3.000
 Q2P  H27  C21  C22  109.11  3.000
 Q2P  H26  C21  C22  107.88  3.000
 Q2P  N5   C21  C22  113.20  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  Var_01    C12  N6   C20  C11    16.16  30.0  1
 Q2P  Var_02    C14  C13  N6   C12   171.41  30.0  3
 Q2P  Var_03    N6   C13  C14  C15  -100.16  30.0  2
 Q2P  Var_04    C21  N5   C9   C8   -122.03  30.0  3
 Q2P  Var_05    C11  C10  N5   C9    -73.21  30.0  3
 Q2P  Var_06    C22  C21  N5   C9    151.12  30.0  1
 Q2P  Var_07    N5   C21  C22  C23   -64.67  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
 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  O3   0.020
 Q2P  plan-4  O2   0.020

