# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 06:20:01 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@H]2CCN(C[C@H]2CC1=O)[C@H]3CC[C@@H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
#
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
 6QZ  6QZ  (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one  ligand  69  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6QZ
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
 6QZ  C1   C  CR5   0   0.532  -25.6615  -40.9843  -16.6085
 6QZ  C2   C  CH2   0  -0.561  -25.4103  -39.5284  -16.9034
 6QZ  C3   C  C     0  -0.269  -26.0590  -38.7539  -15.7559
 6QZ  C7   C  C     0  -0.303  -25.0163  -38.2332  -14.7702
 6QZ  C8   C  CH1   0  -0.046  -23.0719  -39.1614  -13.6063
 6QZ  C9   C  CH2   0  -0.460  -22.9114  -38.1157  -12.4944
 6QZ  C10  C  CH2   0  -0.429  -21.4444  -37.9341  -12.1170
 6QZ  C11  C  CH1   0  -0.054  -20.8124  -39.2628  -11.7022
 6QZ  C12  C  CH2   0  -0.449  -20.9715  -40.3034  -12.8061
 6QZ  C13  C  CH2   0  -0.448  -22.4385  -40.4842  -13.1772
 6QZ  C14  C  CR6   0   0.468  -18.9363  -38.7513  -10.1679
 6QZ  C15  C  CR16  0   0.034  -19.3506  -38.2007   -7.9769
 6QZ  C16  C  CR56  0   0.475  -17.2384  -38.1751   -8.6145
 6QZ  C19  C  CR15  0  -0.081  -15.3436  -38.3294   -9.7615
 6QZ  C20  C  CH1   0  -0.407  -16.1195  -39.1126  -12.0684
 6QZ  C21  C  CH2   0  -0.443  -16.3274  -40.6234  -12.2439
 6QZ  C22  C  CH2   0  -0.178  -16.0772  -41.0321  -13.6870
 6QZ  C24  C  CH2   0  -0.444  -14.7383  -38.7535  -12.6146
 6QZ  O    O  O     0  -0.516  -25.1535  -41.9361  -17.1858
 6QZ  N1   N  NR6   0  -0.426  -24.4284  -39.3591  -14.0816
 6QZ  C6   C  C     0  -0.260  -25.3455  -39.9873  -13.1413
 6QZ  C5   C  C     0  -0.510  -26.7992  -39.7582  -13.5505
 6QZ  C4   C  C     0  -0.047  -26.9790  -39.7905  -15.0605
 6QZ  N    N  NR5   0  -0.442  -26.5785  -41.0635  -15.6320
 6QZ  C    C  CH3   0  -0.529  -27.1277  -42.3036  -15.1515
 6QZ  N2   N  NH1   0  -0.683  -19.4086  -39.1229  -11.3711
 6QZ  C17  C  CR56  0  -0.122  -17.5554  -38.5736   -9.9202
 6QZ  C18  C  CR5   0   0.062  -16.3221  -38.6743  -10.6509
 6QZ  N5   N  NR15  0  -0.668  -15.8979  -38.0305   -8.5417
 6QZ  N4   N  N     0  -0.456  -18.1055  -37.9771   -7.6155
 6QZ  N3   N  N     0  -0.491  -19.8073  -38.5657   -9.1731
 6QZ  C23  C  CH2   0  -0.180  -14.5853  -39.2636  -14.0384
 6QZ  O1   O  O2    0  -0.483  -14.7913  -40.6566  -14.1281
 6QZ  H1   H  HCH2  0   0.261  -24.3403  -39.3385  -17.0014
 6QZ  H2   H  HCH2  0   0.273  -25.8654  -39.2911  -17.8686
 6QZ  H3   H  H     0   0.256  -26.6500  -37.9154  -16.1267
 6QZ  H4   H  H     0   0.242  -24.2360  -37.7071  -15.3261
 6QZ  H5   H  H     0   0.210  -25.4682  -37.4851  -14.0998
 6QZ  H6   H  HCH1  0   0.216  -22.4959  -38.8029  -14.4705
 6QZ  H7   H  HCH2  0   0.237  -23.3275  -37.1572  -12.8151
 6QZ  H8   H  HCH2  0   0.216  -23.4760  -38.4214  -11.6071
 6QZ  H9   H  HCH2  0   0.214  -20.8882  -37.5284  -12.9697
 6QZ  H10  H  HCH2  0   0.238  -21.3467  -37.2131  -11.3023
 6QZ  H11  H  HCH1  0   0.241  -21.3233  -39.6251  -10.8071
 6QZ  H12  H  HCH2  0   0.244  -20.5435  -41.2546  -12.4810
 6QZ  H13  H  HCH2  0   0.218  -20.4068  -39.9867  -13.6918
 6QZ  H14  H  HCH2  0   0.223  -22.9732  -40.8964  -12.3155
 6QZ  H15  H  HCH2  0   0.237  -22.5375  -41.2109  -13.9868
 6QZ  H16  H  HCR6  0   0.242  -20.1073  -38.0653   -7.2105
 6QZ  H17  H  HCR5  0   0.286  -14.2761  -38.2720   -9.8970
 6QZ  H18  H  HCH1  0   0.233  -16.8497  -38.5944  -12.7064
 6QZ  H19  H  HCH2  0   0.230  -17.3381  -40.9238  -11.9551
 6QZ  H20  H  HCH2  0   0.233  -15.6407  -41.1566  -11.5800
 6QZ  H21  H  HCH2  0   0.193  -16.8477  -40.5839  -14.3335
 6QZ  H22  H  HCH2  0   0.238  -16.1492  -42.1154  -13.7983
 6QZ  H23  H  HCH2  0   0.228  -13.9594  -39.1992  -11.9878
 6QZ  H24  H  HCH2  0   0.244  -14.5867  -37.6715  -12.6006
 6QZ  H26  H  H     0   0.223  -25.1431  -41.0617  -13.1044
 6QZ  H27  H  H     0   0.207  -25.2197  -39.6187  -12.1121
 6QZ  H28  H  H     0   0.248  -27.1525  -38.7869  -13.1962
 6QZ  H29  H  H     0   0.256  -27.4369  -40.5003  -13.0642
 6QZ  H30  H  H     0   0.254  -28.0317  -39.6036  -15.3004
 6QZ  H31  H  HCH3  0   0.244  -28.1951  -42.1883  -14.9626
 6QZ  H32  H  HCH3  0   0.255  -26.9929  -43.0810  -15.8998
 6QZ  H33  H  HCH3  0   0.236  -26.6503  -42.6322  -14.2260
 6QZ  H34  H  HNH1  0   0.394  -18.7696  -39.0878  -12.1475
 6QZ  H35  H  HNR5  0   0.409  -15.3864  -37.7461   -7.7224
 6QZ  H36  H  HCH2  0   0.237  -13.5785  -39.0665  -14.4111
 6QZ  H37  H  HCH2  0   0.196  -15.2888  -38.7306  -14.6957

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
 6QZ  C2   C1   single    1.507  0.020  1.507
 6QZ  C2   C3   single    1.529  0.020  1.529
 6QZ  O    C1   double    1.224  0.020  1.224
 6QZ  C1   N    single    1.342  0.020  1.342
 6QZ  C3   C7   single    1.526  0.020  1.526
 6QZ  C3   C4   single    1.551  0.020  1.551
 6QZ  N    C4   single    1.452  0.020  1.452
 6QZ  N    C    single    1.439  0.020  1.439
 6QZ  C7   N1   single    1.445  0.020  1.445
 6QZ  C4   C5   single    1.521  0.020  1.521
 6QZ  N1   C8   single    1.451  0.020  1.451
 6QZ  N1   C6   single    1.456  0.020  1.456
 6QZ  O1   C22  single    1.410  0.020  1.410
 6QZ  O1   C23  single    1.411  0.020  1.411
 6QZ  C22  C21  single    1.521  0.020  1.521
 6QZ  C8   C13  single    1.528  0.020  1.528
 6QZ  C8   C9   single    1.535  0.020  1.535
 6QZ  C23  C24  single    1.520  0.020  1.520
 6QZ  C5   C6   single    1.527  0.020  1.527
 6QZ  C13  C12  single    1.524  0.020  1.524
 6QZ  C12  C11  single    1.525  0.020  1.525
 6QZ  C21  C20  single    1.535  0.020  1.535
 6QZ  C9   C10  single    1.526  0.020  1.526
 6QZ  C24  C20  single    1.528  0.020  1.528
 6QZ  C10  C11  single    1.529  0.020  1.529
 6QZ  C20  C18  single    1.497  0.020  1.497
 6QZ  C11  N2   single    1.449  0.020  1.449
 6QZ  N2   C14  single    1.345  0.020  1.345
 6QZ  C18  C17  aromatic  1.437  0.020  1.437
 6QZ  C18  C19  aromatic  1.367  0.020  1.367
 6QZ  C14  C17  aromatic  1.414  0.020  1.414
 6QZ  C14  N3   aromatic  1.335  0.020  1.335
 6QZ  C17  C16  aromatic  1.402  0.020  1.402
 6QZ  C19  N5   aromatic  1.373  0.020  1.373
 6QZ  N3   C15  aromatic  1.331  0.020  1.331
 6QZ  C16  N5   aromatic  1.350  0.020  1.350
 6QZ  C16  N4   aromatic  1.338  0.020  1.338
 6QZ  C15  N4   aromatic  1.316  0.020  1.316
 6QZ  C2   H1   single    0.970  0.020  1.090
 6QZ  C2   H2   single    0.970  0.020  1.090
 6QZ  C3   H3   single    0.970  0.020  1.090
 6QZ  C7   H4   single    0.970  0.020  1.090
 6QZ  C7   H5   single    0.970  0.020  1.090
 6QZ  C8   H6   single    0.970  0.020  1.090
 6QZ  C9   H7   single    0.970  0.020  1.090
 6QZ  C9   H8   single    0.970  0.020  1.090
 6QZ  C10  H9   single    0.970  0.020  1.090
 6QZ  C10  H10  single    0.970  0.020  1.090
 6QZ  C11  H11  single    0.970  0.020  1.090
 6QZ  C12  H12  single    0.970  0.020  1.090
 6QZ  C12  H13  single    0.970  0.020  1.090
 6QZ  C13  H14  single    0.970  0.020  1.090
 6QZ  C13  H15  single    0.970  0.020  1.090
 6QZ  C15  H16  single    0.930  0.020  1.080
 6QZ  C19  H17  single    0.930  0.020  1.080
 6QZ  C20  H18  single    0.970  0.020  1.090
 6QZ  C21  H19  single    0.970  0.020  1.090
 6QZ  C21  H20  single    0.970  0.020  1.090
 6QZ  C22  H21  single    0.970  0.020  1.090
 6QZ  C22  H22  single    0.970  0.020  1.090
 6QZ  C24  H23  single    0.970  0.020  1.090
 6QZ  C24  H24  single    0.970  0.020  1.090
 6QZ  C6   H26  single    0.970  0.020  1.090
 6QZ  C6   H27  single    0.970  0.020  1.090
 6QZ  C5   H28  single    0.970  0.020  1.090
 6QZ  C5   H29  single    0.970  0.020  1.090
 6QZ  C4   H30  single    0.970  0.020  1.090
 6QZ  C    H31  single    0.970  0.020  1.090
 6QZ  C    H32  single    0.970  0.020  1.090
 6QZ  C    H33  single    0.970  0.020  1.090
 6QZ  N2   H34  single    0.860  0.020  1.020
 6QZ  N5   H35  single    0.860  0.020  1.020
 6QZ  C23  H36  single    0.970  0.020  1.090
 6QZ  C23  H37  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
 6QZ  N    C1   O    125.53  3.000
 6QZ  N    C1   C2   108.27  3.000
 6QZ  O    C1   C2   126.17  3.000
 6QZ  H2   C2   H1   106.93  3.000
 6QZ  H2   C2   C3   112.09  3.000
 6QZ  H1   C2   C3   113.29  3.000
 6QZ  H2   C2   C1   108.25  3.000
 6QZ  H1   C2   C1   110.45  3.000
 6QZ  C3   C2   C1   105.77  3.000
 6QZ  H3   C3   C4   110.17  3.000
 6QZ  H3   C3   C7   109.11  3.000
 6QZ  C4   C3   C7   110.10  3.000
 6QZ  H3   C3   C2   111.36  3.000
 6QZ  C4   C3   C2   104.46  3.000
 6QZ  C7   C3   C2   111.57  3.000
 6QZ  H5   C7   H4   105.99  3.000
 6QZ  H5   C7   N1   113.96  3.000
 6QZ  H4   C7   N1   109.09  3.000
 6QZ  H5   C7   C3   110.15  3.000
 6QZ  H4   C7   C3   108.87  3.000
 6QZ  N1   C7   C3   108.65  3.000
 6QZ  H6   C8   N1   106.08  3.000
 6QZ  H6   C8   C13  106.62  3.000
 6QZ  N1   C8   C13  111.19  3.000
 6QZ  H6   C8   C9   107.02  3.000
 6QZ  C13  C8   C9   110.06  3.000
 6QZ  N1   C8   C9   115.33  3.000
 6QZ  H8   C9   H7   106.64  3.000
 6QZ  H8   C9   C10  109.17  3.000
 6QZ  H7   C9   C10  109.53  3.000
 6QZ  H8   C9   C8   110.05  3.000
 6QZ  H7   C9   C8   110.19  3.000
 6QZ  C10  C9   C8   111.15  3.000
 6QZ  H10  C10  H9   106.89  3.000
 6QZ  H10  C10  C11  109.53  3.000
 6QZ  H9   C10  C11  108.84  3.000
 6QZ  H10  C10  C9   110.43  3.000
 6QZ  H9   C10  C9   109.85  3.000
 6QZ  C11  C10  C9   111.17  3.000
 6QZ  H11  C11  N2   107.33  3.000
 6QZ  H11  C11  C12  108.54  3.000
 6QZ  N2   C11  C12  109.41  3.000
 6QZ  H11  C11  C10  108.49  3.000
 6QZ  N2   C11  C10  112.24  3.000
 6QZ  C12  C11  C10  110.70  3.000
 6QZ  H13  C12  H12  106.85  3.000
 6QZ  H13  C12  C13  109.46  3.000
 6QZ  H12  C12  C13  110.26  3.000
 6QZ  H13  C12  C11  109.49  3.000
 6QZ  H12  C12  C11  109.74  3.000
 6QZ  C13  C12  C11  110.95  3.000
 6QZ  H15  C13  H14  106.78  3.000
 6QZ  H15  C13  C12  110.28  3.000
 6QZ  H14  C13  C12  108.85  3.000
 6QZ  H15  C13  C8   109.28  3.000
 6QZ  H14  C13  C8   110.15  3.000
 6QZ  C12  C13  C8   111.38  3.000
 6QZ  N3   C14  C17  119.28  3.000
 6QZ  N3   C14  N2   118.42  3.000
 6QZ  C17  C14  N2   122.29  3.000
 6QZ  H16  C15  N3   115.43  3.000
 6QZ  H16  C15  N4   116.40  3.000
 6QZ  N3   C15  N4   128.17  3.000
 6QZ  N4   C16  N5   125.98  3.000
 6QZ  N4   C16  C17  126.25  3.000
 6QZ  N5   C16  C17  107.77  3.000
 6QZ  H17  C19  N5   120.01  3.000
 6QZ  H17  C19  C18  129.86  3.000
 6QZ  N5   C19  C18  110.13  3.000
 6QZ  H18  C20  C18  108.76  3.000
 6QZ  H18  C20  C24  106.39  3.000
 6QZ  C18  C20  C24  113.07  3.000
 6QZ  H18  C20  C21  107.91  3.000
 6QZ  C18  C20  C21  112.20  3.000
 6QZ  C24  C20  C21  108.23  3.000
 6QZ  H20  C21  H19  106.63  3.000
 6QZ  H20  C21  C22  109.98  3.000
 6QZ  H19  C21  C22  109.21  3.000
 6QZ  H20  C21  C20  108.98  3.000
 6QZ  H19  C21  C20  111.44  3.000
 6QZ  C22  C21  C20  110.53  3.000
 6QZ  H22  C22  H21  107.34  3.000
 6QZ  H22  C22  O1   107.01  3.000
 6QZ  H21  C22  O1   110.24  3.000
 6QZ  H22  C22  C21  110.65  3.000
 6QZ  H21  C22  C21  109.43  3.000
 6QZ  O1   C22  C21  112.04  3.000
 6QZ  H24  C24  H23  107.28  3.000
 6QZ  H24  C24  C23  109.29  3.000
 6QZ  H23  C24  C23  109.15  3.000
 6QZ  H24  C24  C20  110.70  3.000
 6QZ  H23  C24  C20  110.05  3.000
 6QZ  C23  C24  C20  110.30  3.000
 6QZ  C6   N1   C8   115.86  3.000
 6QZ  C6   N1   C7   112.81  3.000
 6QZ  C8   N1   C7   115.49  3.000
 6QZ  H27  C6   H26  106.04  3.000
 6QZ  H27  C6   C5   108.01  3.000
 6QZ  H26  C6   C5   109.42  3.000
 6QZ  H27  C6   N1   112.80  3.000
 6QZ  H26  C6   N1   109.20  3.000
 6QZ  C5   C6   N1   111.21  3.000
 6QZ  H29  C5   H28  105.71  3.000
 6QZ  H29  C5   C4   111.00  3.000
 6QZ  H28  C5   C4   107.61  3.000
 6QZ  H29  C5   C6   109.53  3.000
 6QZ  H28  C5   C6   110.74  3.000
 6QZ  C4   C5   C6   112.04  3.000
 6QZ  H30  C4   N    109.18  3.000
 6QZ  H30  C4   C5   109.11  3.000
 6QZ  N    C4   C5   112.13  3.000
 6QZ  H30  C4   C3   110.97  3.000
 6QZ  C5   C4   C3   111.16  3.000
 6QZ  N    C4   C3   104.24  3.000
 6QZ  C    N    C4   121.27  3.000
 6QZ  C    N    C1   123.69  3.000
 6QZ  C4   N    C1   115.04  3.000
 6QZ  H33  C    H32  108.30  3.000
 6QZ  H33  C    H31  108.24  3.000
 6QZ  H32  C    H31  108.44  3.000
 6QZ  H33  C    N    112.05  3.000
 6QZ  H32  C    N    109.82  3.000
 6QZ  H31  C    N    109.91  3.000
 6QZ  H34  N2   C14  117.24  3.000
 6QZ  H34  N2   C11  116.25  3.000
 6QZ  C14  N2   C11  124.84  3.000
 6QZ  C18  C17  C16  107.43  3.000
 6QZ  C16  C17  C14  114.82  3.000
 6QZ  C18  C17  C14  137.75  3.000
 6QZ  C17  C18  C20  128.16  3.000
 6QZ  C17  C18  C19  105.42  3.000
 6QZ  C20  C18  C19  126.38  3.000
 6QZ  H35  N5   C19  125.41  3.000
 6QZ  H35  N5   C16  125.34  3.000
 6QZ  C19  N5   C16  109.25  3.000
 6QZ  C16  N4   C15  112.54  3.000
 6QZ  C15  N3   C14  118.93  3.000
 6QZ  H37  C23  H36  107.35  3.000
 6QZ  H37  C23  O1   110.30  3.000
 6QZ  H36  C23  O1   106.93  3.000
 6QZ  H37  C23  C24  109.42  3.000
 6QZ  H36  C23  C24  110.61  3.000
 6QZ  O1   C23  C24  112.09  3.000
 6QZ  C23  O1   C22  112.09  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
 6QZ  CONST_01  C19  C18  C17  C14   180.00   0.0  0
 6QZ  CONST_02  N5   C16  C17  C14   180.00   0.0  0
 6QZ  CONST_03  N4   C16  C17  C14     0.00   0.0  0
 6QZ  CONST_04  N4   C15  N3   C14     0.00   0.0  0
 6QZ  CONST_05  C17  C14  N3   C15     0.00   0.0  0
 6QZ  CONST_06  C17  C16  N4   C15     0.00   0.0  0
 6QZ  CONST_07  N5   C16  N4   C15   180.00   0.0  0
 6QZ  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 6QZ  CONST_09  N3   C14  C17  C16     0.00   0.0  0
 6QZ  CONST_10  C18  C19  N5   C16     0.00   0.0  0
 6QZ  CONST_11  N3   C15  N4   C16     0.00   0.0  0
 6QZ  CONST_12  C17  C16  N5   C19     0.00   0.0  0
 6QZ  CONST_13  N4   C16  N5   C19   180.00   0.0  0
 6QZ  CONST_14  N5   C19  C18  C17     0.00   0.0  0
 6QZ  CONST_15  N3   C14  C17  C18   180.00   0.0  0
 6QZ  CONST_16  N5   C16  C17  C18     0.00   0.0  0
 6QZ  CONST_17  N4   C16  C17  C18   180.00   0.0  0
 6QZ  CONST_18  C20  C18  C17  C14     0.00   0.0  0
 6QZ  CONST_19  C20  C18  C17  C16   180.00   0.0  0
 6QZ  CONST_20  N5   C19  C18  C20   180.00   0.0  0
 6QZ  CONST_21  C4   N    C1   C2      0.00   0.0  0
 6QZ  CONST_22  N2   C14  N3   C15   180.00   0.0  0
 6QZ  CONST_23  N2   C14  C17  C16   180.00   0.0  0
 6QZ  CONST_24  C18  C17  C14  N2      0.00   0.0  0
 6QZ  CONST_25  C17  C14  N2   C11   180.00   0.0  0
 6QZ  CONST_26  N3   C14  N2   C11     0.00   0.0  0
 6QZ  CONST_27  C    N    C1   C2    180.00   0.0  0
 6QZ  CONST_28  C4   N    C1   O     180.00   0.0  0
 6QZ  CONST_29  H16  C15  N3   C14   180.00   0.0  0
 6QZ  CONST_30  H17  C19  N5   C16   180.00   0.0  0
 6QZ  CONST_31  H35  N5   C16  C17   180.00   0.0  0
 6QZ  CONST_32  C    N    C1   O       0.00   0.0  0
 6QZ  CONST_33  H34  N2   C14  C17     0.00   0.0  0
 6QZ  Var_01    N    C1   C2   C3     12.70  30.0  1
 6QZ  Var_02    C8   N1   C7   C3    152.56  30.0  1
 6QZ  Var_03    C5   C6   N1   C7     26.05  30.0  1
 6QZ  Var_04    C11  C12  C13  C8     56.93  30.0  1
 6QZ  Var_05    C11  C10  C9   C8    -56.28  30.0  1
 6QZ  Var_06    O1   C22  C21  C20    56.32  30.0  1
 6QZ  Var_07    O1   C23  C24  C20   -57.12  30.0  1
 6QZ  Var_08    C24  C23  O1   C22    59.42  30.0  1
 6QZ  Var_09    C4   C5   C6   N1     36.65  30.0  1
 6QZ  Var_10    H31  C    N    C1   -140.09  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
 6QZ  chir_01  C3   C2   C7   C4   positiv
 6QZ  chir_02  C8   N1   C9   C13  negativ
 6QZ  chir_03  C11  N2   C12  C10  positiv
 6QZ  chir_04  C20  C21  C24  C18  positiv
 6QZ  chir_05  C4   C3   N    C5   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
 6QZ  plan-1  C11  0.020
 6QZ  plan-1  C14  0.020
 6QZ  plan-1  N2   0.020
 6QZ  plan-1  H34  0.020
 6QZ  plan-2  C14  0.020
 6QZ  plan-2  C15  0.020
 6QZ  plan-2  C16  0.020
 6QZ  plan-2  C19  0.020
 6QZ  plan-2  C20  0.020
 6QZ  plan-2  N2   0.020
 6QZ  plan-2  C17  0.020
 6QZ  plan-2  C18  0.020
 6QZ  plan-2  N5   0.020
 6QZ  plan-2  N4   0.020
 6QZ  plan-2  N3   0.020
 6QZ  plan-2  H16  0.020
 6QZ  plan-2  H17  0.020
 6QZ  plan-2  H35  0.020
 6QZ  plan-3  C1   0.020
 6QZ  plan-3  C2   0.020
 6QZ  plan-3  O    0.020
 6QZ  plan-3  C4   0.020
 6QZ  plan-3  N    0.020
 6QZ  plan-3  C    0.020

