# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:10:11 2022
#   Inital geometry file: a 135 line input string
#   Ligand name: 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)c5c(N)ncnc35
#
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
 7QU  7QU  "1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one"  ligand  57  31  .  2022-09-16  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7QU
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
 7QU  C1   C   C     0   0.512  -23.9243   88.3539  -3.2883
 7QU  C2   C   CH2   0  -0.306  -26.1175   89.3180  -2.7975
 7QU  C3   C   CH2   0  -0.287  -26.6460   90.6133  -3.3909
 7QU  C11  C   CR5   0  -0.020  -24.0307   97.4987  -3.9047
 7QU  C12  C   CR56  0  -0.123  -25.1826   98.2701  -4.2730
 7QU  C13  C   CR6   0   0.404  -25.4625   99.5616  -4.7723
 7QU  C14  C   CR16  0   0.040  -27.6890   99.0038  -4.8223
 7QU  C15  C   CR56  0   0.510  -26.2945   97.4271  -4.1563
 7QU  C16  C   CR6   0   0.046  -22.6289   97.9167  -3.8073
 7QU  C17  C   CR16  0  -0.393  -22.2787   99.0882  -3.1299
 7QU  C18  C   CR16  0  -0.197  -20.9468   99.4556  -3.0375
 7QU  C19  C   CR6   0  -0.132  -19.9626   98.6646  -3.6031
 7QU  C20  C   CR6   0   0.402  -20.2723   97.4734  -4.2732
 7QU  C21  C   CR16  0  -0.399  -21.6272   97.1301  -4.3627
 7QU  N    N   NT    0  -0.446  -24.6686   89.3416  -2.7417
 7QU  C    C   CH3   0  -0.805  -22.4214   88.4805  -3.1814
 7QU  O    O   O     0  -0.499  -24.4331   87.3915  -3.8486
 7QU  C10  C   CR15  0  -0.051  -24.5025   96.2509  -3.6033
 7QU  C4   C   CH2   0  -0.291  -24.7036   91.7775  -2.6656
 7QU  C5   C   CH2   0  -0.304  -24.1497   90.5033  -2.0495
 7QU  C6   C   C     0  -0.061  -26.7961   92.9835  -3.0267
 7QU  C7   C   C     0  -0.475  -26.4185   93.7664  -4.3141
 7QU  C8   C   C     0  -0.089  -26.7011   95.0514  -3.5192
 7QU  C9   C   C     0  -0.472  -26.5326   94.2617  -2.2103
 7QU  N1   N   NT    0  -0.437  -26.1525   91.7556  -2.6440
 7QU  N2   N   NR5   0  -0.530  -25.8663   96.2046  -3.7459
 7QU  N4   N   N     0  -0.475  -26.7313   99.9058  -5.0170
 7QU  N5   N   N     0  -0.463  -27.5614   97.7577  -4.4163
 7QU  N6   N   NH2   0  -0.853  -19.3116   96.7058  -4.8767
 7QU  CL   CL  CL    0  -0.131  -18.3010   99.1607  -3.4860
 7QU  H1   H   HCH2  0   0.262  -26.4472   88.4713  -3.3931
 7QU  H2   H   HCH2  0   0.236  -26.5153   89.1930  -1.7845
 7QU  H3   H   HCH2  0   0.243  -27.7373   90.5977  -3.3446
 7QU  H4   H   HCH2  0   0.204  -26.3643   90.6633  -4.4558
 7QU  H5   H   HCR6  0   0.243  -28.6988   99.3403  -5.0355
 7QU  H6   H   HCR6  0   0.267  -23.0344   99.6928  -2.6455
 7QU  H7   H   HCR6  0   0.275  -20.6689  100.3597  -2.5120
 7QU  H8   H   HCR6  0   0.259  -21.8963   96.2272  -4.8989
 7QU  H9   H   HCH3  0   0.267  -21.9605   87.6201  -3.6591
 7QU  H10  H   HCH3  0   0.263  -22.0546   89.3829  -3.6716
 7QU  H11  H   HCH3  0   0.263  -22.0892   88.5151  -2.1430
 7QU  H12  H   HCR5  0   0.297  -23.9504   95.3890  -3.2615
 7QU  H13  H   HCH2  0   0.248  -24.3316   92.6252  -2.0884
 7QU  H14  H   HCH2  0   0.204  -24.3023   91.8777  -3.6869
 7QU  H15  H   HCH2  0   0.272  -23.0647   90.5286  -2.0902
 7QU  H16  H   HCH2  0   0.239  -24.4391   90.4541  -0.9943
 7QU  H17  H   H     0   0.255  -27.8726   92.7922  -3.0360
 7QU  H18  H   H     0   0.249  -27.0024   93.5947  -5.2177
 7QU  H19  H   H     0   0.247  -25.3573   93.6762  -4.5549
 7QU  H20  H   H     0   0.277  -27.7318   95.3767  -3.6505
 7QU  H21  H   H     0   0.249  -25.5086   94.3162  -1.8385
 7QU  H22  H   H     0   0.254  -27.2133   94.4908  -1.3911
 7QU  H24  H   HNH2  0   0.397  -24.7856  101.3800  -5.3736
 7QU  H25  H   HNH2  0   0.414  -23.5416  100.2931  -4.8764
 7QU  H26  H   HNH2  0   0.380  -18.3758   96.7679  -4.5097
 7QU  H27  H   HNH2  0   0.388  -19.5791   95.7587  -5.0912
 7QU  N3   N   NH2   0  -0.828  -24.5169  100.4705  -5.0396

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
 7QU  N4   C14  aromatic  1.330  0.020  1.330
 7QU  N4   C13  aromatic  1.337  0.020  1.337
 7QU  C14  N5   aromatic  1.317  0.020  1.317
 7QU  N3   C13  single    1.339  0.020  1.339
 7QU  C13  C12  aromatic  1.413  0.020  1.413
 7QU  N5   C15  aromatic  1.335  0.020  1.335
 7QU  C12  C15  aromatic  1.400  0.020  1.400
 7QU  C12  C11  aromatic  1.434  0.020  1.434
 7QU  C7   C8   single    1.537  0.020  1.537
 7QU  C7   C6   single    1.553  0.020  1.553
 7QU  C15  N2   aromatic  1.359  0.020  1.359
 7QU  C    C1   single    1.512  0.020  1.512
 7QU  C21  C20  aromatic  1.401  0.020  1.401
 7QU  C21  C16  aromatic  1.389  0.020  1.389
 7QU  N6   C20  single    1.370  0.020  1.370
 7QU  C11  C16  single    1.466  0.020  1.466
 7QU  C11  C10  aromatic  1.368  0.020  1.368
 7QU  N2   C8   single    1.442  0.020  1.442
 7QU  N2   C10  aromatic  1.372  0.020  1.372
 7QU  C20  C19  aromatic  1.401  0.020  1.401
 7QU  C16  C17  aromatic  1.398  0.020  1.398
 7QU  C4   C5   single    1.520  0.020  1.520
 7QU  C4   N1   single    1.449  0.020  1.449
 7QU  C8   C9   single    1.538  0.020  1.538
 7QU  C5   N    single    1.448  0.020  1.448
 7QU  C17  C18  aromatic  1.385  0.020  1.385
 7QU  C19  C18  aromatic  1.384  0.020  1.384
 7QU  C19  CL   single    1.738  0.020  1.738
 7QU  C1   O    double    1.224  0.020  1.224
 7QU  C1   N    single    1.352  0.020  1.352
 7QU  C6   N1   single    1.438  0.020  1.438
 7QU  C6   C9   single    1.539  0.020  1.539
 7QU  N    C2   single    1.450  0.020  1.450
 7QU  N1   C3   single    1.451  0.020  1.451
 7QU  C3   C2   single    1.520  0.020  1.520
 7QU  C2   H1   single    0.970  0.020  1.090
 7QU  C2   H2   single    0.970  0.020  1.090
 7QU  C3   H3   single    0.970  0.020  1.090
 7QU  C3   H4   single    0.970  0.020  1.090
 7QU  C14  H5   single    0.930  0.020  1.080
 7QU  C17  H6   single    0.930  0.020  1.080
 7QU  C18  H7   single    0.930  0.020  1.080
 7QU  C21  H8   single    0.930  0.020  1.080
 7QU  C    H9   single    0.970  0.020  1.090
 7QU  C    H10  single    0.970  0.020  1.090
 7QU  C    H11  single    0.970  0.020  1.090
 7QU  C10  H12  single    0.930  0.020  1.080
 7QU  C4   H13  single    0.970  0.020  1.090
 7QU  C4   H14  single    0.970  0.020  1.090
 7QU  C5   H15  single    0.970  0.020  1.090
 7QU  C5   H16  single    0.970  0.020  1.090
 7QU  C6   H17  single    0.970  0.020  1.090
 7QU  C7   H18  single    0.970  0.020  1.090
 7QU  C7   H19  single    0.970  0.020  1.090
 7QU  C8   H20  single    0.970  0.020  1.090
 7QU  C9   H21  single    0.970  0.020  1.090
 7QU  C9   H22  single    0.970  0.020  1.090
 7QU  N3   H24  single    0.860  0.020  1.020
 7QU  N3   H25  single    0.860  0.020  1.020
 7QU  N6   H26  single    0.890  0.020  1.040
 7QU  N6   H27  single    0.890  0.020  1.040

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
 7QU  O    C1   C    120.75  3.000
 7QU  O    C1   N    122.03  3.000
 7QU  C    C1   N    117.22  3.000
 7QU  H2   C2   H1   107.93  3.000
 7QU  H2   C2   N    109.21  3.000
 7QU  H1   C2   N    109.69  3.000
 7QU  H2   C2   C3   109.40  3.000
 7QU  H1   C2   C3   110.16  3.000
 7QU  N    C2   C3   110.40  3.000
 7QU  H4   C3   H3   107.26  3.000
 7QU  H4   C3   N1   111.99  3.000
 7QU  H3   C3   N1   109.22  3.000
 7QU  H4   C3   C2   109.08  3.000
 7QU  H3   C3   C2   108.59  3.000
 7QU  N1   C3   C2   110.59  3.000
 7QU  C10  C11  C16  125.12  3.000
 7QU  C10  C11  C12  105.68  3.000
 7QU  C16  C11  C12  129.17  3.000
 7QU  C15  C12  C13  115.00  3.000
 7QU  C15  C12  C11  107.01  3.000
 7QU  C13  C12  C11  137.86  3.000
 7QU  N4   C13  N3   117.33  3.000
 7QU  N3   C13  C12  123.46  3.000
 7QU  N4   C13  C12  119.21  3.000
 7QU  H5   C14  N5   116.36  3.000
 7QU  H5   C14  N4   115.53  3.000
 7QU  N5   C14  N4   128.11  3.000
 7QU  N5   C15  N2   125.51  3.000
 7QU  N2   C15  C12  108.46  3.000
 7QU  N5   C15  C12  126.03  3.000
 7QU  C21  C16  C17  119.18  3.000
 7QU  C17  C16  C11  120.71  3.000
 7QU  C21  C16  C11  120.09  3.000
 7QU  H6   C17  C18  119.58  3.000
 7QU  H6   C17  C16  120.67  3.000
 7QU  C18  C17  C16  119.71  3.000
 7QU  H7   C18  C19  119.57  3.000
 7QU  H7   C18  C17  120.07  3.000
 7QU  C19  C18  C17  120.35  3.000
 7QU  CL   C19  C20  119.09  3.000
 7QU  CL   C19  C18  119.30  3.000
 7QU  C20  C19  C18  121.61  3.000
 7QU  N6   C20  C21  120.86  3.000
 7QU  N6   C20  C19  122.14  3.000
 7QU  C21  C20  C19  116.92  3.000
 7QU  H8   C21  C20  118.42  3.000
 7QU  H8   C21  C16  119.36  3.000
 7QU  C20  C21  C16  122.21  3.000
 7QU  C5   N    C2   112.92  3.000
 7QU  C2   N    C1   121.50  3.000
 7QU  C5   N    C1   125.58  3.000
 7QU  H11  C    H10  107.41  3.000
 7QU  H11  C    H9   108.33  3.000
 7QU  H10  C    H9   108.35  3.000
 7QU  H11  C    C1   111.88  3.000
 7QU  H10  C    C1   111.83  3.000
 7QU  H9   C    C1   108.92  3.000
 7QU  H12  C10  N2   120.97  3.000
 7QU  H12  C10  C11  128.47  3.000
 7QU  N2   C10  C11  110.53  3.000
 7QU  H14  C4   H13  107.19  3.000
 7QU  H14  C4   N1   112.29  3.000
 7QU  H13  C4   N1   110.17  3.000
 7QU  H14  C4   C5   108.62  3.000
 7QU  H13  C4   C5   108.23  3.000
 7QU  N1   C4   C5   110.22  3.000
 7QU  H16  C5   H15  107.53  3.000
 7QU  H16  C5   C4   109.38  3.000
 7QU  H15  C5   C4   109.23  3.000
 7QU  H16  C5   N    109.26  3.000
 7QU  H15  C5   N    111.02  3.000
 7QU  C4   C5   N    110.37  3.000
 7QU  H17  C6   N1   107.07  3.000
 7QU  H17  C6   C9   108.56  3.000
 7QU  N1   C6   C9   119.42  3.000
 7QU  H17  C6   C7   108.69  3.000
 7QU  C9   C6   C7    88.82  3.000
 7QU  N1   C6   C7   122.82  3.000
 7QU  H19  C7   H18  108.96  3.000
 7QU  H19  C7   C8   111.21  3.000
 7QU  H18  C7   C8   117.52  3.000
 7QU  H19  C7   C6   112.17  3.000
 7QU  H18  C7   C6   118.54  3.000
 7QU  C8   C7   C6    87.02  3.000
 7QU  H20  C8   N2   106.87  3.000
 7QU  H20  C8   C9   111.09  3.000
 7QU  N2   C8   C9   118.76  3.000
 7QU  H20  C8   C7   111.18  3.000
 7QU  C9   C8   C7    89.47  3.000
 7QU  N2   C8   C7   118.74  3.000
 7QU  H22  C9   H21  108.65  3.000
 7QU  H22  C9   C8   117.61  3.000
 7QU  H21  C9   C8   111.55  3.000
 7QU  H22  C9   C6   117.81  3.000
 7QU  H21  C9   C6   112.51  3.000
 7QU  C8   C9   C6    87.49  3.000
 7QU  C6   N1   C4   115.50  3.000
 7QU  C6   N1   C3   112.51  3.000
 7QU  C4   N1   C3   110.13  3.000
 7QU  C8   N2   C10  125.89  3.000
 7QU  C10  N2   C15  108.32  3.000
 7QU  C8   N2   C15  125.78  3.000
 7QU  C14  N4   C13  118.81  3.000
 7QU  C15  N5   C14  112.73  3.000
 7QU  H27  N6   H26  112.48  3.000
 7QU  H27  N6   C20  115.76  3.000
 7QU  H26  N6   C20  117.17  3.000
 7QU  H25  N3   H24  118.24  3.000
 7QU  H25  N3   C13  122.25  3.000
 7QU  H24  N3   C13  119.45  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
 7QU  CONST_01  N4   C13  C12  C11   180.00   0.0  0
 7QU  CONST_02  N5   C15  C12  C11   180.00   0.0  0
 7QU  CONST_03  N2   C15  C12  C11     0.00   0.0  0
 7QU  CONST_04  C20  C21  C16  C11   180.00   0.0  0
 7QU  CONST_05  C18  C17  C16  C11   180.00   0.0  0
 7QU  CONST_06  C15  N2   C10  C11     0.00   0.0  0
 7QU  CONST_07  C14  N4   C13  C12     0.00   0.0  0
 7QU  CONST_08  C14  N5   C15  C12     0.00   0.0  0
 7QU  CONST_09  C10  N2   C15  C12     0.00   0.0  0
 7QU  CONST_12  N2   C10  C11  C12     0.00   0.0  0
 7QU  CONST_13  N5   C14  N4   C13     0.00   0.0  0
 7QU  CONST_14  N5   C15  C12  C13     0.00   0.0  0
 7QU  CONST_15  N2   C15  C12  C13   180.00   0.0  0
 7QU  CONST_16  C16  C11  C12  C13     0.00   0.0  0
 7QU  CONST_17  C10  C11  C12  C13   180.00   0.0  0
 7QU  CONST_18  N2   C15  N5   C14   180.00   0.0  0
 7QU  CONST_19  N4   C14  N5   C15     0.00   0.0  0
 7QU  CONST_20  N4   C13  C12  C15     0.00   0.0  0
 7QU  CONST_21  C16  C11  C12  C15   180.00   0.0  0
 7QU  CONST_22  C10  C11  C12  C15     0.00   0.0  0
 7QU  CONST_23  C19  C20  C21  C16     0.00   0.0  0
 7QU  CONST_24  N2   C10  C11  C16   180.00   0.0  0
 7QU  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 7QU  CONST_26  C20  C21  C16  C17     0.00   0.0  0
 7QU  CONST_28  C20  C19  C18  C17     0.00   0.0  0
 7QU  CONST_29  C21  C16  C17  C18     0.00   0.0  0
 7QU  CONST_30  C21  C20  C19  C18     0.00   0.0  0
 7QU  CONST_32  N5   C15  N2   C10   180.00   0.0  0
 7QU  CONST_33  C8   N2   C10  C11   180.00   0.0  0
 7QU  CONST_34  C8   N2   C15  C12   180.00   0.0  0
 7QU  CONST_35  N5   C15  N2   C8      0.00   0.0  0
 7QU  CONST_36  N3   C13  C12  C11     0.00   0.0  0
 7QU  CONST_37  N3   C13  N4   C14   180.00   0.0  0
 7QU  CONST_38  N3   C13  C12  C15   180.00   0.0  0
 7QU  CONST_39  N6   C20  C21  C16   180.00   0.0  0
 7QU  CONST_40  CL   C19  C18  C17   180.00   0.0  0
 7QU  CONST_41  N6   C20  C19  C18   180.00   0.0  0
 7QU  CONST_42  CL   C19  C20  C21   180.00   0.0  0
 7QU  CONST_43  H8   C21  C16  C11     0.00   0.0  0
 7QU  CONST_44  H6   C17  C16  C11     0.00   0.0  0
 7QU  CONST_45  H12  C10  C11  C12   180.00   0.0  0
 7QU  CONST_46  H5   C14  N4   C13   180.00   0.0  0
 7QU  CONST_47  H5   C14  N5   C15   180.00   0.0  0
 7QU  CONST_48  H12  C10  N2   C15   180.00   0.0  0
 7QU  CONST_49  H12  C10  C11  C16     0.00   0.0  0
 7QU  CONST_50  H7   C18  C17  C16   180.00   0.0  0
 7QU  CONST_51  H8   C21  C16  C17   180.00   0.0  0
 7QU  CONST_52  H8   C21  C20  C19   180.00   0.0  0
 7QU  CONST_53  H6   C17  C18  C19   180.00   0.0  0
 7QU  CONST_54  H7   C18  C19  C20   180.00   0.0  0
 7QU  CONST_55  H6   C17  C16  C21   180.00   0.0  0
 7QU  CONST_56  H12  C10  N2   C8      0.00   0.0  0
 7QU  CONST_57  C    C1   N    C2    180.00   0.0  0
 7QU  CONST_58  O    C1   N    C2      0.00   0.0  0
 7QU  CONST_59  C5   N    C1   C       0.00   0.0  0
 7QU  CONST_60  C5   N    C1   O     180.00   0.0  0
 7QU  CONST_61  H24  N3   C13  C12   180.00   0.0  0
 7QU  CONST_62  H25  N3   C13  C12     0.00   0.0  0
 7QU  CONST_67  H24  N3   C13  N4      0.00   0.0  0
 7QU  CONST_68  H25  N3   C13  N4    180.00   0.0  0
 7QU  Var_01    C4   C5   N    C2    -54.49  30.0  1
 7QU  Var_02    C4   N1   C3   C2     59.20  30.0  1
 7QU  Var_03    C6   N1   C3   C2   -170.38  30.0  1
 7QU  Var_04    C5   C4   N1   C3    -59.56  30.0  1
 7QU  Var_05    C5   N    C2   C3     53.94  30.0  1
 7QU  Var_06    N1   C4   C5   N      56.66  30.0  1
 7QU  Var_07    N1   C3   C2   N     -55.66  30.0  1
 7QU  Var_08    C6   N1   C4   C5    171.63  30.0  1
 7QU  Var_09    C4   C5   N    C1    125.86  30.0  1
 7QU  Var_10    C3   C2   N    C1   -126.39  30.0  1
 7QU  Var_11    H15  C5   N    C2   -175.75  30.0  1
 7QU  Var_12    H16  C5   N    C2     65.82  30.0  1
 7QU  Var_13    H13  C4   N1   C3   -178.93  30.0  1
 7QU  Var_14    H14  C4   N1   C3     61.68  30.0  1
 7QU  Var_15    H13  C4   C5   N     177.20  30.0  1
 7QU  Var_16    H14  C4   C5   N     -66.75  30.0  1
 7QU  Var_17    H3   C3   C2   N    -175.48  30.0  1
 7QU  Var_18    H4   C3   C2   N      67.93  30.0  1
 7QU  Var_19    H3   C3   N1   C4    178.64  30.0  1
 7QU  Var_20    H4   C3   N1   C4    -62.69  30.0  1
 7QU  Var_21    H1   C2   N    C5    175.52  30.0  1
 7QU  Var_22    H2   C2   N    C5    -66.38  30.0  1
 7QU  Var_23    H13  C4   N1   C6     52.27  30.0  1
 7QU  Var_24    H14  C4   N1   C6    -67.13  30.0  1
 7QU  Var_25    H3   C3   N1   C6    -50.94  30.0  1
 7QU  Var_26    H4   C3   N1   C6     67.73  30.0  1
 7QU  Var_27    H15  C5   C4   N1    178.98  30.0  1
 7QU  Var_28    H16  C5   C4   N1    -63.58  30.0  1
 7QU  Var_29    H1   C2   C3   N1   -176.96  30.0  1
 7QU  Var_30    H2   C2   C3   N1     64.55  30.0  1
 7QU  Var_31    H15  C5   N    C1      4.60  30.0  1
 7QU  Var_32    H16  C5   N    C1   -113.83  30.0  1
 7QU  Var_33    H1   C2   N    C1     -4.81  30.0  1
 7QU  Var_34    H2   C2   N    C1    113.29  30.0  1
 7QU  Var_35    H9   C    C1   N     179.87  30.0  3
 7QU  Var_36    H10  C    C1   N     -60.40  30.0  3
 7QU  Var_37    H11  C    C1   N      60.14  30.0  3
 7QU  Var_38    H9   C    C1   O      -0.10  30.0  3
 7QU  Var_39    H10  C    C1   O     119.63  30.0  3
 7QU  Var_40    H11  C    C1   O    -119.82  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
 7QU  chir_01  C6  C7  N1  C9  negativ
 7QU  chir_02  C8  N2  C7  C9  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
 7QU  plan-1  C11  0.020
 7QU  plan-1  C16  0.020
 7QU  plan-1  C17  0.020
 7QU  plan-1  C18  0.020
 7QU  plan-1  C19  0.020
 7QU  plan-1  C20  0.020
 7QU  plan-1  C21  0.020
 7QU  plan-1  N6   0.020
 7QU  plan-1  CL   0.020
 7QU  plan-1  H6   0.020
 7QU  plan-1  H7   0.020
 7QU  plan-1  H8   0.020
 7QU  plan-2  C20  0.020
 7QU  plan-2  N6   0.020
 7QU  plan-2  H26  0.020
 7QU  plan-2  H27  0.020
 7QU  plan-3  C1   0.020
 7QU  plan-3  C2   0.020
 7QU  plan-3  N    0.020
 7QU  plan-3  C    0.020
 7QU  plan-3  O    0.020
 7QU  plan-3  C5   0.020
 7QU  plan-4  C11  0.020
 7QU  plan-4  C12  0.020
 7QU  plan-4  C13  0.020
 7QU  plan-4  C14  0.020
 7QU  plan-4  C15  0.020
 7QU  plan-4  C16  0.020
 7QU  plan-4  C10  0.020
 7QU  plan-4  C8   0.020
 7QU  plan-4  N2   0.020
 7QU  plan-4  N4   0.020
 7QU  plan-4  N5   0.020
 7QU  plan-4  H5   0.020
 7QU  plan-4  H12  0.020
 7QU  plan-4  N3   0.020
 7QU  plan-5  C13  0.020
 7QU  plan-5  H24  0.020
 7QU  plan-5  H25  0.020
 7QU  plan-5  N3   0.020

