# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:54:52 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CNC(=O)c2cc(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(OC)c1
#
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
 Q6S  Q6S  N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide  ligand  65  36  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q6S
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
 Q6S  N1   N  NH1   0  -0.646  -1.3932  -1.9885  -0.6154
 Q6S  N3   N  NR5   0  -0.501   6.2586  -1.6999  -0.6859
 Q6S  C4   C  CR16  0  -0.433  -4.9811  -2.3456  -1.4283
 Q6S  C5   C  CR6   0   0.124  -3.8603  -1.9733  -0.6981
 Q6S  C6   C  CR16  0  -0.426  -3.9343  -0.9271   0.2094
 Q6S  C7   C  CH3   0  -0.439  -6.3049   1.4999   1.4981
 Q6S  C8   C  CH3   0  -0.439  -8.4731  -1.4507  -1.8498
 Q6S  C10  C  C     0   0.521  -0.5814  -2.2018   0.4364
 Q6S  C13  C  CR6   0   0.180   2.7317  -0.7195   1.4387
 Q6S  C15  C  CR6   0   0.090   1.3846   1.0513   0.4759
 Q6S  C17  C  CH2   0  -0.408   4.0365  -1.1664   2.0469
 Q6S  C20  C  CR16  0  -0.455   1.8511   4.4784  -1.0477
 Q6S  C21  C  CR6   0   0.537   0.7770   5.1369  -0.4835
 Q6S  C22  C  CR16  0  -0.419  -0.1070   4.5067   0.3668
 Q6S  C26  C  CR15  0  -0.116   6.6928  -0.4519  -0.2626
 Q6S  C28  C  CH3   0  -0.539   6.7396  -2.4361  -1.8240
 Q6S  C1   C  CR6   0   0.440  -5.1398  -0.2510   0.3875
 Q6S  C11  C  CR6   0   0.005   0.5154  -1.2020   0.6193
 Q6S  C12  C  CR16  0  -0.332   1.7023  -1.6204   1.2145
 Q6S  C14  C  CR16  0  -0.338   2.5609   0.6106   1.0714
 Q6S  C16  C  CR16  0  -0.371   0.3614   0.1318   0.2566
 Q6S  C18  C  CR6   0   0.029   1.2004   2.4758   0.1167
 Q6S  C19  C  CR6   0   0.092   2.0797   3.1359  -0.7560
 Q6S  C2   C  CR16  0  -0.545  -6.2750  -0.6172  -0.3336
 Q6S  C23  C  CR16  0  -0.270   0.1188   3.1700   0.6552
 Q6S  C25  C  CR5   0   0.643   5.2524  -2.1488   0.1331
 Q6S  C27  C  CR15  0  -0.115   5.9753  -0.1191   0.8202
 Q6S  C3   C  CR6   0   0.434  -6.1852  -1.6713  -1.2430
 Q6S  C9   C  CH2   0  -0.337  -2.5809  -2.7567  -0.8852
 Q6S  N2   N  NR5   0  -0.484   5.1055  -1.1676   1.0814
 Q6S  O1   O  O2    0  -0.474  -5.1239   0.7533   1.2835
 Q6S  O2   O  O2    0  -0.474  -7.2217  -2.0933  -1.9908
 Q6S  O3   O  O     0  -0.480  -0.7119  -3.1409   1.2087
 Q6S  H1   H  HNH1  0   0.411  -1.1648  -1.2581  -1.2706
 Q6S  H2   H  HCR6  0   0.253  -4.9267  -3.1556  -2.1460
 Q6S  H3   H  HCR6  0   0.245  -3.0689  -0.6192   0.7826
 Q6S  H4   H  HCH3  0   0.261  -6.0594   2.2593   2.2365
 Q6S  H5   H  HCH3  0   0.229  -6.6466   1.9955   0.5856
 Q6S  H6   H  HCH3  0   0.229  -7.1165   0.8802   1.8883
 Q6S  H7   H  HCH3  0   0.229  -8.8701  -1.5488  -0.8361
 Q6S  H8   H  HCH3  0   0.229  -8.4198  -0.3897  -2.1071
 Q6S  H9   H  HCH3  0   0.262  -9.1527  -1.9432  -2.5408
 Q6S  H10  H  HCH2  0   0.281   4.3257  -0.5024   2.8628
 Q6S  H11  H  HCH2  0   0.274   3.9383  -2.1690   2.4638
 Q6S  H12  H  HCR6  0   0.273   2.5084   5.0088  -1.7258
 Q6S  H13  H  HCR6  0   0.279  -0.9446   5.0392   0.7967
 Q6S  H14  H  HCH3  0   0.251   4.0909   2.3436  -0.7277
 Q6S  H15  H  HCH3  0   0.251   2.9806   1.4308  -1.7285
 Q6S  H16  H  HCH3  0   0.257   3.5834   2.9935  -2.2780
 Q6S  H17  H  HCR5  0   0.289   7.4847   0.0771  -0.7638
 Q6S  H18  H  HCH3  0   0.265   7.5332  -1.8697  -2.3033
 Q6S  H19  H  HCH3  0   0.250   7.1430  -3.4055  -1.5274
 Q6S  H20  H  HCH3  0   0.249   5.9462  -2.6000  -2.5554
 Q6S  H21  H  HCR6  0   0.254   1.8322  -2.6579   1.4927
 Q6S  H22  H  HCR6  0   0.252   3.3535   1.3247   1.2643
 Q6S  H23  H  HCR6  0   0.255  -0.5639   0.4811  -0.1871
 Q6S  H24  H  HCR6  0   0.301  -7.2087  -0.0915  -0.1949
 Q6S  H25  H  HCR6  0   0.264  -0.5570   2.6587   1.3296
 Q6S  H26  H  HCR5  0   0.293   6.0213   0.7549   1.4469
 Q6S  H27  H  HCH2  0   0.268  -2.5372  -3.1469  -1.9037
 Q6S  H28  H  HCH2  0   0.274  -2.5825  -3.6204  -0.2199
 Q6S  H29  H  H     0   0.323   4.8466  -3.8251  -0.6689
 Q6S  F1   F  F     0  -0.316   0.5858   6.4329  -0.7802
 Q6S  C24  C  CH3   0  -0.746   3.2414   2.4383  -1.4058
 Q6S  N4   N  N     0  -0.746   4.5545  -3.2296   0.0960

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
 Q6S  F1   C21  single    1.343  0.020  1.343
 Q6S  C20  C21  aromatic  1.380  0.020  1.380
 Q6S  C20  C19  aromatic  1.393  0.020  1.393
 Q6S  C24  C19  single    1.503  0.020  1.503
 Q6S  C21  C22  aromatic  1.379  0.020  1.379
 Q6S  C19  C18  aromatic  1.404  0.020  1.404
 Q6S  C18  C23  aromatic  1.394  0.020  1.394
 Q6S  C18  C15  single    1.481  0.020  1.481
 Q6S  C22  C23  aromatic  1.386  0.020  1.386
 Q6S  C15  C14  aromatic  1.390  0.020  1.390
 Q6S  C15  C16  aromatic  1.393  0.020  1.393
 Q6S  C14  C13  aromatic  1.390  0.020  1.390
 Q6S  C16  C11  aromatic  1.391  0.020  1.391
 Q6S  C13  C17  single    1.507  0.020  1.507
 Q6S  C13  C12  aromatic  1.386  0.020  1.386
 Q6S  C17  N2   single    1.440  0.020  1.440
 Q6S  C11  C12  aromatic  1.392  0.020  1.392
 Q6S  C11  C10  single    1.495  0.020  1.495
 Q6S  C27  N2   single    1.387  0.020  1.387
 Q6S  C27  C26  double    1.341  0.020  1.341
 Q6S  N2   C25  single    1.372  0.020  1.372
 Q6S  C10  O3   double    1.223  0.020  1.223
 Q6S  C10  N1   single    1.346  0.020  1.346
 Q6S  C26  N3   single    1.388  0.020  1.388
 Q6S  N1   C9   single    1.440  0.020  1.440
 Q6S  C25  N4   double    1.287  0.020  1.287
 Q6S  C25  N3   single    1.373  0.020  1.373
 Q6S  N3   C28  single    1.438  0.020  1.438
 Q6S  C9   C5   single    1.512  0.020  1.512
 Q6S  C5   C4   aromatic  1.388  0.020  1.388
 Q6S  C5   C6   aromatic  1.387  0.020  1.387
 Q6S  C4   C3   aromatic  1.392  0.020  1.392
 Q6S  C6   C1   aromatic  1.394  0.020  1.394
 Q6S  C3   O2   single    1.346  0.020  1.346
 Q6S  C3   C2   aromatic  1.395  0.020  1.395
 Q6S  C1   C2   aromatic  1.394  0.020  1.394
 Q6S  C1   O1   single    1.346  0.020  1.346
 Q6S  C7   O1   single    1.414  0.020  1.414
 Q6S  O2   C8   single    1.414  0.020  1.414
 Q6S  N1   H1   single    0.860  0.020  1.020
 Q6S  C4   H2   single    0.930  0.020  1.080
 Q6S  C6   H3   single    0.930  0.020  1.080
 Q6S  C7   H4   single    0.970  0.020  1.090
 Q6S  C7   H5   single    0.970  0.020  1.090
 Q6S  C7   H6   single    0.970  0.020  1.090
 Q6S  C8   H7   single    0.970  0.020  1.090
 Q6S  C8   H8   single    0.970  0.020  1.090
 Q6S  C8   H9   single    0.970  0.020  1.090
 Q6S  C17  H10  single    0.970  0.020  1.090
 Q6S  C17  H11  single    0.970  0.020  1.090
 Q6S  C20  H12  single    0.930  0.020  1.080
 Q6S  C22  H13  single    0.930  0.020  1.080
 Q6S  C24  H14  single    0.970  0.020  1.090
 Q6S  C24  H15  single    0.970  0.020  1.090
 Q6S  C24  H16  single    0.970  0.020  1.090
 Q6S  C26  H17  single    0.930  0.020  1.080
 Q6S  C28  H18  single    0.970  0.020  1.090
 Q6S  C28  H19  single    0.970  0.020  1.090
 Q6S  C28  H20  single    0.970  0.020  1.090
 Q6S  C12  H21  single    0.930  0.020  1.080
 Q6S  C14  H22  single    0.930  0.020  1.080
 Q6S  C16  H23  single    0.930  0.020  1.080
 Q6S  C2   H24  single    0.930  0.020  1.080
 Q6S  C23  H25  single    0.930  0.020  1.080
 Q6S  C27  H26  single    0.930  0.020  1.080
 Q6S  C9   H27  single    0.970  0.020  1.090
 Q6S  C9   H28  single    0.970  0.020  1.090
 Q6S  N4   H29  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
 Q6S  H1   N1   C9   116.87  3.000
 Q6S  H1   N1   C10  119.11  3.000
 Q6S  C9   N1   C10  124.02  3.000
 Q6S  C25  N3   C28  123.36  3.000
 Q6S  C28  N3   C26  126.66  3.000
 Q6S  C25  N3   C26  109.97  3.000
 Q6S  H2   C4   C3   119.57  3.000
 Q6S  H2   C4   C5   120.55  3.000
 Q6S  C3   C4   C5   119.88  3.000
 Q6S  C9   C5   C6   121.13  3.000
 Q6S  C6   C5   C4   120.22  3.000
 Q6S  C9   C5   C4   118.63  3.000
 Q6S  H3   C6   C1   119.07  3.000
 Q6S  H3   C6   C5   121.22  3.000
 Q6S  C1   C6   C5   119.72  3.000
 Q6S  H6   C7   H5   108.84  3.000
 Q6S  H6   C7   H4   108.74  3.000
 Q6S  H5   C7   H4   108.71  3.000
 Q6S  H6   C7   O1   112.03  3.000
 Q6S  H5   C7   O1   111.95  3.000
 Q6S  H4   C7   O1   106.46  3.000
 Q6S  H9   C8   H8   108.70  3.000
 Q6S  H9   C8   H7   108.77  3.000
 Q6S  H8   C8   H7   108.86  3.000
 Q6S  H9   C8   O2   106.50  3.000
 Q6S  H8   C8   O2   112.00  3.000
 Q6S  H7   C8   O2   111.91  3.000
 Q6S  O3   C10  C11  120.96  3.000
 Q6S  O3   C10  N1   123.44  3.000
 Q6S  C11  C10  N1   115.60  3.000
 Q6S  C14  C13  C12  119.20  3.000
 Q6S  C12  C13  C17  121.02  3.000
 Q6S  C14  C13  C17  119.77  3.000
 Q6S  C18  C15  C16  120.37  3.000
 Q6S  C16  C15  C14  118.67  3.000
 Q6S  C18  C15  C14  120.94  3.000
 Q6S  H11  C17  H10  107.31  3.000
 Q6S  H11  C17  N2   108.81  3.000
 Q6S  H10  C17  N2   107.76  3.000
 Q6S  H11  C17  C13  110.43  3.000
 Q6S  H10  C17  C13  110.53  3.000
 Q6S  N2   C17  C13  111.85  3.000
 Q6S  H12  C20  C19  120.24  3.000
 Q6S  H12  C20  C21  119.63  3.000
 Q6S  C19  C20  C21  120.13  3.000
 Q6S  F1   C21  C22  119.07  3.000
 Q6S  C22  C21  C20  122.19  3.000
 Q6S  F1   C21  C20  118.74  3.000
 Q6S  H13  C22  C23  121.22  3.000
 Q6S  H13  C22  C21  121.10  3.000
 Q6S  C23  C22  C21  117.68  3.000
 Q6S  H17  C26  C27  130.38  3.000
 Q6S  H17  C26  N3   122.03  3.000
 Q6S  C27  C26  N3   107.58  3.000
 Q6S  H20  C28  H19  108.51  3.000
 Q6S  H20  C28  H18  108.28  3.000
 Q6S  H19  C28  H18  108.24  3.000
 Q6S  H20  C28  N3   111.35  3.000
 Q6S  H19  C28  N3   111.30  3.000
 Q6S  H18  C28  N3   109.06  3.000
 Q6S  O1   C1   C2   123.37  3.000
 Q6S  O1   C1   C6   115.90  3.000
 Q6S  C2   C1   C6   120.73  3.000
 Q6S  C16  C11  C12  119.61  3.000
 Q6S  C12  C11  C10  118.47  3.000
 Q6S  C16  C11  C10  121.88  3.000
 Q6S  H21  C12  C11  120.03  3.000
 Q6S  H21  C12  C13  119.51  3.000
 Q6S  C11  C12  C13  120.46  3.000
 Q6S  H22  C14  C15  119.08  3.000
 Q6S  H22  C14  C13  119.56  3.000
 Q6S  C15  C14  C13  121.35  3.000
 Q6S  H23  C16  C11  120.68  3.000
 Q6S  H23  C16  C15  118.60  3.000
 Q6S  C11  C16  C15  120.71  3.000
 Q6S  C23  C18  C19  119.48  3.000
 Q6S  C23  C18  C15  118.82  3.000
 Q6S  C19  C18  C15  121.69  3.000
 Q6S  C18  C19  C24  122.32  3.000
 Q6S  C18  C19  C20  118.73  3.000
 Q6S  C24  C19  C20  118.93  3.000
 Q6S  H24  C2   C3   120.46  3.000
 Q6S  H24  C2   C1   120.64  3.000
 Q6S  C3   C2   C1   118.90  3.000
 Q6S  H25  C23  C18  119.33  3.000
 Q6S  H25  C23  C22  118.90  3.000
 Q6S  C18  C23  C22  121.77  3.000
 Q6S  N4   C25  N2   124.21  3.000
 Q6S  N4   C25  N3   130.90  3.000
 Q6S  N2   C25  N3   104.89  3.000
 Q6S  H26  C27  N2   122.07  3.000
 Q6S  H26  C27  C26  130.45  3.000
 Q6S  N2   C27  C26  107.46  3.000
 Q6S  O2   C3   C2   123.34  3.000
 Q6S  C2   C3   C4   120.55  3.000
 Q6S  O2   C3   C4   116.11  3.000
 Q6S  H28  C9   H27  106.64  3.000
 Q6S  H28  C9   C5   109.50  3.000
 Q6S  H27  C9   C5   109.55  3.000
 Q6S  H28  C9   N1   108.03  3.000
 Q6S  H27  C9   N1   109.42  3.000
 Q6S  C5   C9   N1   113.47  3.000
 Q6S  C27  N2   C25  110.07  3.000
 Q6S  C25  N2   C17  122.90  3.000
 Q6S  C27  N2   C17  126.22  3.000
 Q6S  C1   O1   C7   119.03  3.000
 Q6S  C3   O2   C8   118.92  3.000
 Q6S  H16  C24  H15  108.02  3.000
 Q6S  H16  C24  H14  107.30  3.000
 Q6S  H15  C24  H14  106.87  3.000
 Q6S  H16  C24  C19  110.64  3.000
 Q6S  H15  C24  C19  111.85  3.000
 Q6S  H14  C24  C19  111.93  3.000
 Q6S  H29  N4   C25  111.06  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
 Q6S  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 Q6S  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 Q6S  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 Q6S  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 Q6S  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 Q6S  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 Q6S  CONST_07  C18  C15  C14  C13   180.00   0.0  0
 Q6S  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 Q6S  CONST_09  C16  C11  C12  C13     0.00   0.0  0
 Q6S  CONST_10  C20  C19  C18  C15   180.00   0.0  0
 Q6S  CONST_11  C22  C23  C18  C15   180.00   0.0  0
 Q6S  CONST_12  C12  C13  C14  C15     0.00   0.0  0
 Q6S  CONST_13  C12  C11  C16  C15     0.00   0.0  0
 Q6S  CONST_14  C23  C22  C21  C20     0.00   0.0  0
 Q6S  CONST_15  C23  C18  C19  C20     0.00   0.0  0
 Q6S  CONST_16  C18  C19  C20  C21     0.00   0.0  0
 Q6S  CONST_17  C18  C23  C22  C21     0.00   0.0  0
 Q6S  CONST_18  C19  C20  C21  C22     0.00   0.0  0
 Q6S  CONST_19  C19  C18  C23  C22     0.00   0.0  0
 Q6S  CONST_20  C18  C15  C16  C11   180.00   0.0  0
 Q6S  CONST_21  C14  C15  C16  C11     0.00   0.0  0
 Q6S  CONST_22  C14  C13  C12  C11     0.00   0.0  0
 Q6S  CONST_27  N2   C27  C26  N3      0.00   0.0  0
 Q6S  CONST_28  C27  N2   C25  N3      0.00   0.0  0
 Q6S  CONST_29  C25  N2   C27  C26     0.00   0.0  0
 Q6S  CONST_30  N2   C25  N3   C26     0.00   0.0  0
 Q6S  CONST_31  C27  C26  N3   C25     0.00   0.0  0
 Q6S  CONST_32  O2   C3   C4   C5    180.00   0.0  0
 Q6S  CONST_33  O1   C1   C6   C5    180.00   0.0  0
 Q6S  CONST_34  C15  C16  C11  C10   180.00   0.0  0
 Q6S  CONST_35  C13  C12  C11  C10   180.00   0.0  0
 Q6S  CONST_36  C24  C19  C18  C15     0.00   0.0  0
 Q6S  CONST_37  C17  C13  C14  C15   180.00   0.0  0
 Q6S  CONST_38  C11  C12  C13  C17   180.00   0.0  0
 Q6S  CONST_39  C24  C19  C20  C21   180.00   0.0  0
 Q6S  CONST_40  C23  C18  C19  C24   180.00   0.0  0
 Q6S  CONST_41  C9   C5   C6   C1    180.00   0.0  0
 Q6S  CONST_42  O2   C3   C2   C1    180.00   0.0  0
 Q6S  CONST_43  F1   C21  C20  C19   180.00   0.0  0
 Q6S  CONST_44  F1   C21  C22  C23   180.00   0.0  0
 Q6S  CONST_45  C9   C5   C4   C3    180.00   0.0  0
 Q6S  CONST_46  O1   C1   C2   C3    180.00   0.0  0
 Q6S  CONST_47  C17  N2   C25  N3    180.00   0.0  0
 Q6S  CONST_48  C26  C27  N2   C17   180.00   0.0  0
 Q6S  CONST_49  N4   C25  N3   C26   180.00   0.0  0
 Q6S  CONST_50  C27  C26  N3   C28   180.00   0.0  0
 Q6S  CONST_51  N2   C25  N3   C28   180.00   0.0  0
 Q6S  CONST_52  N4   C25  N2   C27   180.00   0.0  0
 Q6S  CONST_53  H3   C6   C5   C4    180.00   0.0  0
 Q6S  CONST_54  H24  C2   C3   C4    180.00   0.0  0
 Q6S  CONST_55  H2   C4   C5   C6    180.00   0.0  0
 Q6S  CONST_56  H25  C23  C18  C15     0.00   0.0  0
 Q6S  CONST_57  H13  C22  C21  C20   180.00   0.0  0
 Q6S  CONST_58  H12  C20  C21  C22   180.00   0.0  0
 Q6S  CONST_59  H22  C14  C13  C12   180.00   0.0  0
 Q6S  CONST_60  H23  C16  C11  C12   180.00   0.0  0
 Q6S  CONST_61  H21  C12  C13  C14   180.00   0.0  0
 Q6S  CONST_62  N4   C25  N2   C17     0.00   0.0  0
 Q6S  CONST_63  N4   C25  N3   C28     0.00   0.0  0
 Q6S  CONST_64  H29  N4   C25  N3      0.00   0.0  0
 Q6S  CONST_65  C9   N1   C10  C11   180.00   0.0  0
 Q6S  CONST_66  H1   N1   C10  C11     0.00   0.0  0
 Q6S  CONST_67  O3   C10  N1   C9      0.00   0.0  0
 Q6S  Var_01    C27  N2   C17  C13    91.74  30.0  3
 Q6S  Var_02    N2   C17  C13  C12   108.35  30.0  2
 Q6S  Var_03    C16  C11  C10  N1     31.80  30.0  2
 Q6S  Var_04    C4   C5   C9   N1    152.86  30.0  2
 Q6S  Var_05    C2   C1   O1   C7     -1.16  30.0  1
 Q6S  Var_06    C2   C3   O2   C8     -0.49  30.0  2
 Q6S  Var_07    H14  C24  C19  C20   101.44  30.0  2
 Q6S  Var_08    H18  C28  N3   C26     1.53  30.0  3
 Q6S  Var_09    C10  N1   C9   C5    111.06  30.0  1
 Q6S  Var_10    H4   C7   O1   C1   -178.91  30.0  3
 Q6S  Var_11    H7   C8   O2   C3    -61.47  30.0  3

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
 Q6S  plan-1  N3   0.020
 Q6S  plan-1  C17  0.020
 Q6S  plan-1  C26  0.020
 Q6S  plan-1  C28  0.020
 Q6S  plan-1  C25  0.020
 Q6S  plan-1  C27  0.020
 Q6S  plan-1  N2   0.020
 Q6S  plan-1  H17  0.020
 Q6S  plan-1  H26  0.020
 Q6S  plan-1  H29  0.020
 Q6S  plan-1  N4   0.020
 Q6S  plan-2  C4   0.020
 Q6S  plan-2  C5   0.020
 Q6S  plan-2  C6   0.020
 Q6S  plan-2  C1   0.020
 Q6S  plan-2  C2   0.020
 Q6S  plan-2  C3   0.020
 Q6S  plan-2  C9   0.020
 Q6S  plan-2  O1   0.020
 Q6S  plan-2  O2   0.020
 Q6S  plan-2  H2   0.020
 Q6S  plan-2  H3   0.020
 Q6S  plan-2  H24  0.020
 Q6S  plan-3  C10  0.020
 Q6S  plan-3  C13  0.020
 Q6S  plan-3  C15  0.020
 Q6S  plan-3  C17  0.020
 Q6S  plan-3  C11  0.020
 Q6S  plan-3  C12  0.020
 Q6S  plan-3  C14  0.020
 Q6S  plan-3  C16  0.020
 Q6S  plan-3  C18  0.020
 Q6S  plan-3  H21  0.020
 Q6S  plan-3  H22  0.020
 Q6S  plan-3  H23  0.020
 Q6S  plan-4  C15  0.020
 Q6S  plan-4  C20  0.020
 Q6S  plan-4  C21  0.020
 Q6S  plan-4  C22  0.020
 Q6S  plan-4  C18  0.020
 Q6S  plan-4  C19  0.020
 Q6S  plan-4  C23  0.020
 Q6S  plan-4  H12  0.020
 Q6S  plan-4  H13  0.020
 Q6S  plan-4  H25  0.020
 Q6S  plan-4  F1   0.020
 Q6S  plan-4  C24  0.020
 Q6S  plan-5  N1   0.020
 Q6S  plan-5  C10  0.020
 Q6S  plan-5  C11  0.020
 Q6S  plan-5  C9   0.020
 Q6S  plan-5  O3   0.020
 Q6S  plan-5  H1   0.020

