# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 08:03:18 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CNCc1[nH]c2ccccc2c1)N[C@@H]3CC[C@@H](CC3)c4[nH]c5ccccc5n4
#
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
 9QU  9QU  "N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide"
  ligand  57  30  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9QU
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
 9QU  N1   N  NH1   0  -0.575   -7.1105   9.7523   5.3882
 9QU  C7   C  CH2   0  -0.428   -6.2016  10.6551   4.7264
 9QU  C8   C  C     0   0.539   -6.6403  12.1104   4.8424
 9QU  N2   N  NH1   0  -0.637   -6.2933  12.8645   3.7872
 9QU  C9   C  CH1   0  -0.086   -6.5160  14.2982   3.7023
 9QU  C1   C  CR16  0  -0.349   -8.9021  10.1743  -0.2577
 9QU  C5   C  CR15  0  -0.447   -8.9518  10.3416   2.3449
 9QU  C6   C  CH2   0  -0.402   -8.4252   9.6419   4.7761
 9QU  N3   N  NR15  0  -0.705   -8.6244  15.0156  -1.2254
 9QU  C4   C  CR5   0   0.326   -8.4360   9.4960   3.2868
 9QU  C3   C  CR56  0   0.332   -7.9380   8.5886   1.3020
 9QU  C2   C  CR56  0   0.078   -8.6526   9.7848   1.0631
 9QU  N4   N  N     0  -0.481   -7.1040  13.4056  -1.1398
 9QU  O    O  O     0  -0.492   -7.2134  12.5528   5.8268
 9QU  N    N  NR15  0  -0.717   -7.8276   8.4430   2.6555
 9QU  C22  C  CR16  0  -0.308   -7.4781   7.7790   0.2653
 9QU  C23  C  CR16  0  -0.283   -7.7425   8.1879  -1.0287
 9QU  C    C  CR16  0  -0.269   -8.4474   9.3745  -1.2886
 9QU  C14  C  CH2   0  -0.436   -7.9584  14.6328   3.3165
 9QU  C13  C  CH2   0  -0.436   -8.2827  14.2108   1.8896
 9QU  C12  C  CH1   0  -0.360   -7.3074  14.8437   0.8850
 9QU  C11  C  CH2   0  -0.436   -5.8657  14.4984   1.2508
 9QU  C10  C  CH2   0  -0.463   -5.5509  14.9071   2.6876
 9QU  C15  C  CR5   0   0.503   -7.6448  14.4091  -0.5023
 9QU  C17  C  CR56  0   0.141   -7.7581  13.3424  -2.3477
 9QU  C18  C  CR16  0  -0.335   -7.5879  12.4671  -3.4192
 9QU  C19  C  CR16  0  -0.272   -8.3932  12.6363  -4.5321
 9QU  C20  C  CR16  0  -0.278   -9.3549  13.6558  -4.5889
 9QU  C21  C  CR16  0  -0.310   -9.5406  14.5346  -3.5345
 9QU  C16  C  CR56  0   0.326   -8.7283  14.3562  -2.4213
 9QU  H1   H  HNH1  0   0.362   -6.6794   8.8413   5.4616
 9QU  H3   H  HCH2  0   0.225   -6.0257  10.4131   3.6687
 9QU  H4   H  HCH2  0   0.280   -5.2286  10.5763   5.2205
 9QU  H5   H  HNH1  0   0.400   -5.8523  12.4056   3.0060
 9QU  H6   H  HCH1  0   0.254   -6.3061  14.7259   4.6855
 9QU  H8   H  HCR5  0   0.246   -9.4843  11.2568   2.5531
 9QU  H9   H  HCH2  0   0.247   -9.0168  10.5264   5.0208
 9QU  H10  H  HCH2  0   0.263   -8.9323   8.7943   5.2438
 9QU  H11  H  HNR5  0   0.415   -9.1692  15.8104  -0.9277
 9QU  H13  H  HNR5  0   0.404   -7.3636   7.6801   3.1219
 9QU  H14  H  HCR6  0   0.254   -6.9326   6.8650   0.4645
 9QU  H15  H  HCR6  0   0.245   -7.3985   7.5821  -1.8572
 9QU  H16  H  HCR6  0   0.241   -8.6336   9.6656  -2.3145
 9QU  H17  H  HCH2  0   0.228   -8.0957  15.7139   3.4183
 9QU  H18  H  HCH2  0   0.243   -8.6520  14.1635   4.0163
 9QU  H19  H  HCH2  0   0.243   -9.3096  14.4917   1.6455
 9QU  H20  H  HCH2  0   0.239   -8.2255  13.1221   1.7973
 9QU  H21  H  HCH1  0   0.255   -7.4281  15.9328   0.9402
 9QU  H22  H  HCH2  0   0.229   -5.7049  13.4268   1.1036
 9QU  H23  H  HCH2  0   0.247   -5.1751  15.0006   0.5704
 9QU  H24  H  HCH2  0   0.248   -4.5229  14.6379   2.9406
 9QU  H25  H  HCH2  0   0.240   -5.6201  15.9949   2.7736
 9QU  H26  H  HCR6  0   0.248   -6.8469  11.6789  -3.3775
 9QU  H27  H  HCR6  0   0.248   -8.2809  11.9703  -5.3778
 9QU  H28  H  HCR6  0   0.250   -9.9658  13.7574  -5.4764
 9QU  H29  H  HCR6  0   0.261  -10.2838  15.3201  -3.5801
 9QU  H7   H  HCR6  0   0.241   -9.4438  11.0881  -0.4701

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
 9QU  C19  C20  aromatic  1.403  0.020  1.403
 9QU  C19  C18  aromatic  1.384  0.020  1.384
 9QU  C20  C21  aromatic  1.385  0.020  1.385
 9QU  C18  C17  aromatic  1.394  0.020  1.394
 9QU  C21  C16  aromatic  1.390  0.020  1.390
 9QU  C17  C16  aromatic  1.405  0.020  1.405
 9QU  C17  N4   aromatic  1.375  0.020  1.375
 9QU  C16  N3   aromatic  1.370  0.020  1.370
 9QU  N4   C15  aromatic  1.306  0.020  1.306
 9QU  N3   C15  aromatic  1.360  0.020  1.360
 9QU  C    C23  aromatic  1.404  0.020  1.404
 9QU  C    C1   aromatic  1.382  0.020  1.382
 9QU  C23  C22  aromatic  1.383  0.020  1.383
 9QU  C15  C12  single    1.492  0.020  1.492
 9QU  C1   C2   aromatic  1.399  0.020  1.399
 9QU  C22  C3   aromatic  1.393  0.020  1.393
 9QU  C12  C11  single    1.527  0.020  1.527
 9QU  C12  C13  single    1.537  0.020  1.537
 9QU  C11  C10  single    1.527  0.020  1.527
 9QU  C2   C3   aromatic  1.414  0.020  1.414
 9QU  C2   C5   aromatic  1.429  0.020  1.429
 9QU  C3   N    aromatic  1.366  0.020  1.366
 9QU  C13  C14  single    1.523  0.020  1.523
 9QU  C5   C4   aromatic  1.367  0.020  1.367
 9QU  C10  C9   single    1.527  0.020  1.527
 9QU  N    C4   aromatic  1.370  0.020  1.370
 9QU  C14  C9   single    1.530  0.020  1.530
 9QU  C4   C6   single    1.497  0.020  1.497
 9QU  C9   N2   single    1.453  0.020  1.453
 9QU  N2   C8   single    1.343  0.020  1.343
 9QU  C8   C7   single    1.524  0.020  1.524
 9QU  C8   O    double    1.222  0.020  1.222
 9QU  C7   N1   single    1.442  0.020  1.442
 9QU  C6   N1   single    1.454  0.020  1.454
 9QU  N1   H1   single    0.890  0.020  1.040
 9QU  C7   H3   single    0.970  0.020  1.090
 9QU  C7   H4   single    0.970  0.020  1.090
 9QU  N2   H5   single    0.860  0.020  1.020
 9QU  C9   H6   single    0.970  0.020  1.090
 9QU  C1   H7   single    0.930  0.020  1.080
 9QU  C5   H8   single    0.930  0.020  1.080
 9QU  C6   H9   single    0.970  0.020  1.090
 9QU  C6   H10  single    0.970  0.020  1.090
 9QU  N3   H11  single    0.860  0.020  1.020
 9QU  N    H13  single    0.860  0.020  1.020
 9QU  C22  H14  single    0.930  0.020  1.080
 9QU  C23  H15  single    0.930  0.020  1.080
 9QU  C    H16  single    0.930  0.020  1.080
 9QU  C14  H17  single    0.970  0.020  1.090
 9QU  C14  H18  single    0.970  0.020  1.090
 9QU  C13  H19  single    0.970  0.020  1.090
 9QU  C13  H20  single    0.970  0.020  1.090
 9QU  C12  H21  single    0.970  0.020  1.090
 9QU  C11  H22  single    0.970  0.020  1.090
 9QU  C11  H23  single    0.970  0.020  1.090
 9QU  C10  H24  single    0.970  0.020  1.090
 9QU  C10  H25  single    0.970  0.020  1.090
 9QU  C18  H26  single    0.930  0.020  1.080
 9QU  C19  H27  single    0.930  0.020  1.080
 9QU  C20  H28  single    0.930  0.020  1.080
 9QU  C21  H29  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
 9QU  H1   N1   C6   110.35  3.000
 9QU  H1   N1   C7   109.20  3.000
 9QU  C6   N1   C7   115.10  3.000
 9QU  H4   C7   H3   106.05  3.000
 9QU  H4   C7   C8   106.88  3.000
 9QU  H3   C7   C8   109.24  3.000
 9QU  H4   C7   N1   107.95  3.000
 9QU  H3   C7   N1   113.87  3.000
 9QU  C8   C7   N1   112.42  3.000
 9QU  O    C8   N2   123.44  3.000
 9QU  O    C8   C7   122.81  3.000
 9QU  N2   C8   C7   113.70  3.000
 9QU  H5   N2   C9   118.10  3.000
 9QU  H5   N2   C8   117.81  3.000
 9QU  C9   N2   C8   124.08  3.000
 9QU  H6   C9   C10  108.69  3.000
 9QU  H6   C9   C14  108.81  3.000
 9QU  C10  C9   C14  109.94  3.000
 9QU  H6   C9   N2   107.71  3.000
 9QU  C14  C9   N2   112.01  3.000
 9QU  C10  C9   N2   109.59  3.000
 9QU  H7   C1   C    120.43  3.000
 9QU  H7   C1   C2   120.60  3.000
 9QU  C    C1   C2   118.97  3.000
 9QU  H8   C5   C2   127.36  3.000
 9QU  H8   C5   C4   125.30  3.000
 9QU  C2   C5   C4   107.34  3.000
 9QU  H10  C6   H9   106.32  3.000
 9QU  H10  C6   C4   110.30  3.000
 9QU  H9   C6   C4   107.34  3.000
 9QU  H10  C6   N1   107.35  3.000
 9QU  H9   C6   N1   109.51  3.000
 9QU  C4   C6   N1   115.65  3.000
 9QU  H11  N3   C16  126.60  3.000
 9QU  H11  N3   C15  125.70  3.000
 9QU  C16  N3   C15  107.71  3.000
 9QU  N    C4   C6   122.02  3.000
 9QU  C6   C4   C5   128.92  3.000
 9QU  N    C4   C5   109.00  3.000
 9QU  C22  C3   N    130.44  3.000
 9QU  N    C3   C2   107.37  3.000
 9QU  C22  C3   C2   122.20  3.000
 9QU  C3   C2   C5   106.50  3.000
 9QU  C5   C2   C1   134.48  3.000
 9QU  C3   C2   C1   119.02  3.000
 9QU  C17  N4   C15  105.49  3.000
 9QU  H13  N    C3   125.22  3.000
 9QU  H13  N    C4   124.98  3.000
 9QU  C3   N    C4   109.80  3.000
 9QU  H14  C22  C23  121.20  3.000
 9QU  H14  C22  C3   121.32  3.000
 9QU  C23  C22  C3   117.47  3.000
 9QU  H15  C23  C    119.38  3.000
 9QU  H15  C23  C22  119.35  3.000
 9QU  C    C23  C22  121.27  3.000
 9QU  H16  C    C23  119.27  3.000
 9QU  H16  C    C1   119.66  3.000
 9QU  C23  C    C1   121.07  3.000
 9QU  H18  C14  H17  106.58  3.000
 9QU  H18  C14  C13  110.26  3.000
 9QU  H17  C14  C13  109.52  3.000
 9QU  H18  C14  C9   110.08  3.000
 9QU  H17  C14  C9   108.11  3.000
 9QU  C13  C14  C9   112.11  3.000
 9QU  H20  C13  H19  106.63  3.000
 9QU  H20  C13  C12  108.76  3.000
 9QU  H19  C13  C12  110.17  3.000
 9QU  H20  C13  C14  110.09  3.000
 9QU  H19  C13  C14  109.78  3.000
 9QU  C12  C13  C14  111.30  3.000
 9QU  H21  C12  C15  108.12  3.000
 9QU  H21  C12  C11  108.44  3.000
 9QU  C15  C12  C11  111.73  3.000
 9QU  H21  C12  C13  107.83  3.000
 9QU  C11  C12  C13  110.46  3.000
 9QU  C15  C12  C13  110.14  3.000
 9QU  H23  C11  H22  105.89  3.000
 9QU  H23  C11  C10  109.44  3.000
 9QU  H22  C11  C10  111.02  3.000
 9QU  H23  C11  C12  110.12  3.000
 9QU  H22  C11  C12  109.16  3.000
 9QU  C10  C11  C12  111.08  3.000
 9QU  H25  C10  H24  106.65  3.000
 9QU  H25  C10  C11  109.11  3.000
 9QU  H24  C10  C11  110.25  3.000
 9QU  H25  C10  C9   107.73  3.000
 9QU  H24  C10  C9   110.03  3.000
 9QU  C11  C10  C9   112.85  3.000
 9QU  C12  C15  N4   125.72  3.000
 9QU  C12  C15  N3   121.81  3.000
 9QU  N4   C15  N3   112.41  3.000
 9QU  C16  C17  C18  119.81  3.000
 9QU  C16  C17  N4   109.95  3.000
 9QU  C18  C17  N4   130.24  3.000
 9QU  H26  C18  C19  121.21  3.000
 9QU  H26  C18  C17  120.74  3.000
 9QU  C19  C18  C17  118.05  3.000
 9QU  H27  C19  C20  119.13  3.000
 9QU  H27  C19  C18  119.52  3.000
 9QU  C20  C19  C18  121.36  3.000
 9QU  H28  C20  C21  119.28  3.000
 9QU  H28  C20  C19  119.24  3.000
 9QU  C21  C20  C19  121.48  3.000
 9QU  H29  C21  C16  121.89  3.000
 9QU  H29  C21  C20  121.36  3.000
 9QU  C16  C21  C20  116.74  3.000
 9QU  C21  C16  C17  122.56  3.000
 9QU  C17  C16  N3   104.43  3.000
 9QU  C21  C16  N3   133.01  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
 9QU  CONST_01  C22  C23  C    C1      0.00   0.0  0
 9QU  CONST_02  C22  C3   C2   C1      0.00   0.0  0
 9QU  CONST_03  N    C3   C2   C1    180.00   0.0  0
 9QU  CONST_04  C4   C5   C2   C1    180.00   0.0  0
 9QU  CONST_05  C    C1   C2   C5    180.00   0.0  0
 9QU  CONST_06  C22  C3   C2   C5    180.00   0.0  0
 9QU  CONST_07  N    C3   C2   C5      0.00   0.0  0
 9QU  CONST_08  C3   N    C4   C5      0.00   0.0  0
 9QU  CONST_09  C20  C21  C16  N3    180.00   0.0  0
 9QU  CONST_10  C18  C17  C16  N3    180.00   0.0  0
 9QU  CONST_11  N4   C17  C16  N3      0.00   0.0  0
 9QU  CONST_12  C17  N4   C15  N3      0.00   0.0  0
 9QU  CONST_13  C3   C2   C5   C4      0.00   0.0  0
 9QU  CONST_14  C22  C3   N    C4    180.00   0.0  0
 9QU  CONST_15  C2   C3   N    C4      0.00   0.0  0
 9QU  CONST_16  C    C23  C22  C3      0.00   0.0  0
 9QU  CONST_17  C    C1   C2   C3      0.00   0.0  0
 9QU  CONST_18  C23  C    C1   C2      0.00   0.0  0
 9QU  CONST_19  C23  C22  C3   C2      0.00   0.0  0
 9QU  CONST_20  N    C4   C5   C2      0.00   0.0  0
 9QU  CONST_21  C19  C18  C17  N4    180.00   0.0  0
 9QU  CONST_22  C21  C16  C17  N4    180.00   0.0  0
 9QU  CONST_23  C16  N3   C15  N4      0.00   0.0  0
 9QU  CONST_24  C23  C22  C3   N     180.00   0.0  0
 9QU  CONST_25  C18  C17  N4   C15   180.00   0.0  0
 9QU  CONST_26  C16  C17  N4   C15     0.00   0.0  0
 9QU  CONST_27  C21  C16  N3   C15   180.00   0.0  0
 9QU  CONST_28  C17  C16  N3   C15     0.00   0.0  0
 9QU  CONST_29  C20  C19  C18  C17     0.00   0.0  0
 9QU  CONST_30  C20  C21  C16  C17     0.00   0.0  0
 9QU  CONST_31  C21  C20  C19  C18     0.00   0.0  0
 9QU  CONST_32  C21  C16  C17  C18     0.00   0.0  0
 9QU  CONST_33  C16  C21  C20  C19     0.00   0.0  0
 9QU  CONST_34  C16  C17  C18  C19     0.00   0.0  0
 9QU  CONST_35  C17  N4   C15  C12   180.00   0.0  0
 9QU  CONST_36  C16  N3   C15  C12   180.00   0.0  0
 9QU  CONST_37  C2   C5   C4   C6    180.00   0.0  0
 9QU  CONST_38  C3   N    C4   C6    180.00   0.0  0
 9QU  CONST_39  H15  C23  C    C1    180.00   0.0  0
 9QU  CONST_40  H8   C5   C2   C1      0.00   0.0  0
 9QU  CONST_41  H7   C1   C2   C5      0.00   0.0  0
 9QU  CONST_42  H13  N    C4   C5    180.00   0.0  0
 9QU  CONST_43  H29  C21  C16  N3      0.00   0.0  0
 9QU  CONST_44  H15  C23  C22  C3    180.00   0.0  0
 9QU  CONST_45  H7   C1   C2   C3    180.00   0.0  0
 9QU  CONST_46  H8   C5   C2   C3    180.00   0.0  0
 9QU  CONST_47  H16  C    C1   C2    180.00   0.0  0
 9QU  CONST_48  H14  C22  C3   C2    180.00   0.0  0
 9QU  CONST_49  H13  N    C3   C2    180.00   0.0  0
 9QU  CONST_50  H26  C18  C17  N4      0.00   0.0  0
 9QU  CONST_51  H11  N3   C15  N4    180.00   0.0  0
 9QU  CONST_52  H14  C22  C3   N       0.00   0.0  0
 9QU  CONST_53  H8   C5   C4   N     180.00   0.0  0
 9QU  CONST_54  H16  C    C23  C22   180.00   0.0  0
 9QU  CONST_55  H13  N    C3   C22     0.00   0.0  0
 9QU  CONST_56  H7   C1   C    C23   180.00   0.0  0
 9QU  CONST_57  H14  C22  C23  C     180.00   0.0  0
 9QU  CONST_58  H11  N3   C15  C12     0.00   0.0  0
 9QU  CONST_59  H27  C19  C18  C17   180.00   0.0  0
 9QU  CONST_60  H29  C21  C16  C17   180.00   0.0  0
 9QU  CONST_61  H11  N3   C16  C17   180.00   0.0  0
 9QU  CONST_62  H28  C20  C19  C18   180.00   0.0  0
 9QU  CONST_63  H29  C21  C20  C19   180.00   0.0  0
 9QU  CONST_64  H26  C18  C19  C20   180.00   0.0  0
 9QU  CONST_65  H27  C19  C20  C21   180.00   0.0  0
 9QU  CONST_66  H11  N3   C16  C21     0.00   0.0  0
 9QU  CONST_67  H28  C20  C21  C16   180.00   0.0  0
 9QU  CONST_68  H26  C18  C17  C16   180.00   0.0  0
 9QU  CONST_69  C9   N2   C8   C7    180.00   0.0  0
 9QU  CONST_70  O    C8   N2   C9      0.00   0.0  0
 9QU  CONST_71  H5   N2   C8   C7      0.00   0.0  0
 9QU  CONST_72  H5   N2   C8   O     180.00   0.0  0
 9QU  Var_01    C12  C11  C10  C9     55.50  30.0  1
 9QU  Var_02    C12  C13  C14  C9    -56.20  30.0  1
 9QU  Var_03    H22  C11  C10  C9    -66.16  30.0  1
 9QU  Var_04    H23  C11  C10  C9    177.30  30.0  1
 9QU  Var_05    H19  C13  C14  C9   -178.44  30.0  1
 9QU  Var_06    H20  C13  C14  C9     64.47  30.0  1
 9QU  Var_07    H24  C10  C11  C12   178.98  30.0  1
 9QU  Var_08    H25  C10  C11  C12   -64.21  30.0  1
 9QU  Var_09    H17  C14  C13  C12    63.79  30.0  1
 9QU  Var_10    H18  C14  C13  C12  -179.23  30.0  1
 9QU  Var_11    C5   C4   C6   N1   -116.44  30.0  1
 9QU  Var_12    N    C4   C6   N1     60.32  30.0  1
 9QU  Var_13    H9   C6   C4   C5      6.11  30.0  2
 9QU  Var_14    H10  C6   C4   C5    121.53  30.0  2
 9QU  Var_15    H9   C6   C4   N    -177.14  30.0  2
 9QU  Var_16    H10  C6   C4   N     -61.71  30.0  2
 9QU  Var_17    C4   C6   N1   C7     45.24  30.0  1
 9QU  Var_18    H1   N1   C6   C4    -78.88  30.0  3
 9QU  Var_19    N2   C8   C7   N1   -148.54  30.0  1
 9QU  Var_20    O    C8   C7   N1     33.83  30.0  1
 9QU  Var_21    C6   N1   C7   C8     67.72  30.0  3
 9QU  Var_22    H9   C6   N1   C7    -76.14  30.0  1
 9QU  Var_23    H10  C6   N1   C7    168.83  30.0  1
 9QU  Var_24    H1   N1   C7   C8   -167.55  30.0  3
 9QU  Var_25    H3   C7   C8   N2    -21.12  30.0  3
 9QU  Var_26    H4   C7   C8   N2     93.20  30.0  3
 9QU  Var_27    H3   C7   N1   C6    -57.19  30.0  1
 9QU  Var_28    H4   C7   N1   C6   -174.65  30.0  1
 9QU  Var_29    H3   C7   C8   O     161.24  30.0  3
 9QU  Var_30    H4   C7   C8   O     -84.44  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
 9QU  chir_01  C9   C10  C14  N2   negativ
 9QU  chir_02  C12  C15  C11  C13  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
 9QU  plan-1  C1   0.020
 9QU  plan-1  C5   0.020
 9QU  plan-1  C6   0.020
 9QU  plan-1  C4   0.020
 9QU  plan-1  C3   0.020
 9QU  plan-1  C2   0.020
 9QU  plan-1  N    0.020
 9QU  plan-1  C22  0.020
 9QU  plan-1  C23  0.020
 9QU  plan-1  C    0.020
 9QU  plan-1  H8   0.020
 9QU  plan-1  H13  0.020
 9QU  plan-1  H14  0.020
 9QU  plan-1  H15  0.020
 9QU  plan-1  H16  0.020
 9QU  plan-1  H7   0.020
 9QU  plan-2  N3   0.020
 9QU  plan-2  N4   0.020
 9QU  plan-2  C12  0.020
 9QU  plan-2  C15  0.020
 9QU  plan-2  C17  0.020
 9QU  plan-2  C18  0.020
 9QU  plan-2  C19  0.020
 9QU  plan-2  C20  0.020
 9QU  plan-2  C21  0.020
 9QU  plan-2  C16  0.020
 9QU  plan-2  H11  0.020
 9QU  plan-2  H26  0.020
 9QU  plan-2  H27  0.020
 9QU  plan-2  H28  0.020
 9QU  plan-2  H29  0.020
 9QU  plan-3  C7   0.020
 9QU  plan-3  C8   0.020
 9QU  plan-3  N2   0.020
 9QU  plan-3  C9   0.020
 9QU  plan-3  O    0.020
 9QU  plan-3  H5   0.020

