# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:24:20 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)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
 4QA  4QA  4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one  ligand  73  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4QA
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
 4QA  C1   C  CR5   0  -0.007  -1.4966  -0.4528   0.0060
 4QA  C3   C  CR5   0   0.570  -3.5491  -1.1861  -0.8278
 4QA  C5   C  CR5   0   0.542  -2.5423   0.6248  -0.2387
 4QA  C6   C  CH2   0  -0.422  -1.1129  -0.4884   1.4951
 4QA  N2   N  NR5   0  -0.631  -2.3003  -1.5892  -0.4195
 4QA  N4   N  N     0  -0.533  -3.6756   0.1829  -0.6936
 4QA  C7   C  CH2   0  -0.294   0.1252  -1.3225   1.7873
 4QA  N8   N  NT    0  -0.418   1.2384  -0.8717   0.9764
 4QA  C9   C  CH2   0  -0.297   0.9493  -1.0623  -0.4320
 4QA  C10  C  CH2   0  -0.421  -0.2441  -0.2170  -0.8527
 4QA  O11  O  O     0  -0.496  -4.4115  -1.9366  -1.2421
 4QA  N12  N  NH1   0  -0.648  -2.2840   1.8961   0.0061
 4QA  C13  C  CR6   0   0.330  -1.9001  -2.9384  -0.5107
 4QA  C14  C  CH1   0  -0.058  -3.2720   2.9605  -0.1003
 4QA  C15  C  CH2   0  -0.431  -4.1928   2.9850   1.1190
 4QA  C16  C  CH2   0  -0.440  -5.1966   4.1291   1.0253
 4QA  C17  C  CH2   0  -0.431  -4.4931   5.4695   0.8442
 4QA  C18  C  CH2   0  -0.439  -3.5635   5.4426  -0.3644
 4QA  C19  C  CH2   0  -0.455  -2.5606   4.2961  -0.2823
 4QA  C20  C  CR16  0  -0.270  -1.3596  -3.4292  -1.6934
 4QA  C21  C  CR16  0  -0.249  -0.9787  -4.7603  -1.7798
 4QA  C22  C  CR16  0  -0.402  -1.1387  -5.6142  -0.6973
 4QA  C23  C  CR6   0   0.528  -1.6903  -5.1036   0.4617
 4QA  C24  C  CR16  0  -0.430  -2.0809  -3.7841   0.5775
 4QA  F25  F  F     0  -0.314  -1.8570  -5.9172   1.5157
 4QA  C26  C  CH2   0  -0.308   2.4832  -1.4929   1.3670
 4QA  C27  C  CR6   0   0.087   3.6980  -0.7838   0.8217
 4QA  C28  C  CR16  0  -0.338   4.8573  -1.5037   0.5395
 4QA  C29  C  CR16  0  -0.230   5.9894  -0.8379   0.0996
 4QA  C30  C  CR16  0  -0.396   5.9913   0.5401  -0.0809
 4QA  C31  C  CR6   0   0.417   4.8294   1.2624   0.1881
 4QA  C32  C  CR16  0  -0.398   3.6925   0.5914   0.6418
 4QA  O33  O  O2    0  -0.488   4.7041   2.5986   0.0618
 4QA  C34  C  CH1   0  -0.000   5.7483   3.3809  -0.5224
 4QA  C35  C  CH3   0  -0.681   5.7802   3.2090  -2.0324
 4QA  C36  C  CH3   0  -0.664   5.4714   4.8175  -0.1238
 4QA  H1   H  HCH2  0   0.244  -0.9006   0.5326   1.8237
 4QA  H2   H  HCH2  0   0.260  -1.9617  -0.8409   2.0849
 4QA  H3   H  HCH2  0   0.252   0.3791  -1.1931   2.8416
 4QA  H4   H  HCH2  0   0.209  -0.0768  -2.3955   1.6427
 4QA  H6   H  HCH2  0   0.255   1.8117  -0.7458  -1.0221
 4QA  H7   H  HCH2  0   0.215   0.7846  -2.1264  -0.6655
 4QA  H8   H  HCH2  0   0.259  -0.4796  -0.3892  -1.9048
 4QA  H9   H  HCH2  0   0.244   0.0490   0.8321  -0.7625
 4QA  H10  H  HNH1  0   0.407  -1.3891   2.1374   0.4041
 4QA  H11  H  HCH1  0   0.245  -3.8725   2.7569  -0.9918
 4QA  H12  H  HCH2  0   0.242  -4.7108   2.0275   1.2062
 4QA  H13  H  HCH2  0   0.217  -3.5799   3.1021   2.0193
 4QA  H14  H  HCH2  0   0.216  -5.8702   3.9556   0.1791
 4QA  H15  H  HCH2  0   0.234  -5.8238   4.1435   1.9193
 4QA  H16  H  HCH2  0   0.232  -5.2276   6.2704   0.7332
 4QA  H17  H  HCH2  0   0.212  -3.9152   5.7004   1.7454
 4QA  H18  H  HCH2  0   0.217  -4.1599   5.3346  -1.2766
 4QA  H19  H  HCH2  0   0.236  -3.0286   6.3903  -0.4548
 4QA  H20  H  HCH2  0   0.223  -1.8843   4.4618   0.5647
 4QA  H21  H  HCH2  0   0.247  -1.9408   4.2681  -1.1820
 4QA  H22  H  HCR6  0   0.270  -1.2327  -2.7665  -2.5393
 4QA  H23  H  HCR6  0   0.274  -0.5538  -5.1405  -2.6987
 4QA  H24  H  HCR6  0   0.285  -0.8441  -6.6536  -0.7551
 4QA  H25  H  HCR6  0   0.287  -2.5135  -3.4155   1.4988
 4QA  H26  H  HCH2  0   0.257   2.5387  -1.4731   2.4604
 4QA  H27  H  HCH2  0   0.214   2.5281  -2.5581   1.0835
 4QA  H28  H  HCR6  0   0.242   4.8711  -2.5802   0.6614
 4QA  H29  H  HCR6  0   0.255   6.8908  -1.3955  -0.1209
 4QA  H30  H  HCR6  0   0.273   6.8947   1.0195  -0.4310
 4QA  H31  H  HCR6  0   0.248   2.7892   1.1543   0.8445
 4QA  H32  H  HCH1  0   0.227   6.7123   3.0833  -0.0952
 4QA  H33  H  HCH3  0   0.231   4.8347   3.5244  -2.4773
 4QA  H34  H  HCH3  0   0.238   6.5746   3.8242  -2.4557
 4QA  H35  H  HCH3  0   0.242   5.9706   2.1780  -2.3312
 4QA  H36  H  HCH3  0   0.240   5.4594   4.9339   0.9602
 4QA  H37  H  HCH3  0   0.233   6.2506   5.4674  -0.5211
 4QA  H38  H  HCH3  0   0.229   4.5142   5.1589  -0.5213

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
 4QA  F25  C23  single    1.342  0.020  1.342
 4QA  O11  C3   double    1.216  0.020  1.216
 4QA  C23  C22  aromatic  1.381  0.020  1.381
 4QA  C23  C24  aromatic  1.381  0.020  1.381
 4QA  C22  C21  aromatic  1.388  0.020  1.388
 4QA  C24  C13  aromatic  1.390  0.020  1.390
 4QA  C3   N4   single    1.381  0.020  1.381
 4QA  C3   N2   single    1.374  0.020  1.374
 4QA  C21  C20  aromatic  1.387  0.020  1.387
 4QA  C13  C20  aromatic  1.390  0.020  1.390
 4QA  C13  N2   single    1.410  0.020  1.410
 4QA  N4   C5   double    1.299  0.020  1.299
 4QA  N2   C1   single    1.455  0.020  1.455
 4QA  C5   C1   single    1.521  0.020  1.521
 4QA  C5   N12  single    1.320  0.020  1.320
 4QA  C16  C15  single    1.525  0.020  1.525
 4QA  C16  C17  single    1.525  0.020  1.525
 4QA  C15  C14  single    1.528  0.020  1.528
 4QA  C29  C30  aromatic  1.390  0.020  1.390
 4QA  C29  C28  aromatic  1.385  0.020  1.385
 4QA  C1   C6   single    1.538  0.020  1.538
 4QA  C1   C10  single    1.537  0.020  1.537
 4QA  C30  C31  aromatic  1.394  0.020  1.394
 4QA  C6   C7   single    1.521  0.020  1.521
 4QA  C14  N12  single    1.456  0.020  1.456
 4QA  C14  C19  single    1.524  0.020  1.524
 4QA  C7   N8   single    1.449  0.020  1.449
 4QA  C28  C27  aromatic  1.394  0.020  1.394
 4QA  C17  C18  single    1.525  0.020  1.525
 4QA  C31  O33  single    1.348  0.020  1.348
 4QA  C31  C32  aromatic  1.396  0.020  1.396
 4QA  C10  C9   single    1.522  0.020  1.522
 4QA  O33  C34  single    1.430  0.020  1.430
 4QA  C18  C19  single    1.525  0.020  1.525
 4QA  C36  C34  single    1.516  0.020  1.516
 4QA  C27  C32  aromatic  1.387  0.020  1.387
 4QA  C27  C26  single    1.509  0.020  1.509
 4QA  C9   N8   single    1.450  0.020  1.450
 4QA  N8   C26  single    1.445  0.020  1.445
 4QA  C34  C35  single    1.520  0.020  1.520
 4QA  C6   H1   single    0.970  0.020  1.090
 4QA  C6   H2   single    0.970  0.020  1.090
 4QA  C7   H3   single    0.970  0.020  1.090
 4QA  C7   H4   single    0.970  0.020  1.090
 4QA  C9   H6   single    0.970  0.020  1.090
 4QA  C9   H7   single    0.970  0.020  1.090
 4QA  C10  H8   single    0.970  0.020  1.090
 4QA  C10  H9   single    0.970  0.020  1.090
 4QA  N12  H10  single    0.860  0.020  1.020
 4QA  C14  H11  single    0.970  0.020  1.090
 4QA  C15  H12  single    0.970  0.020  1.090
 4QA  C15  H13  single    0.970  0.020  1.090
 4QA  C16  H14  single    0.970  0.020  1.090
 4QA  C16  H15  single    0.970  0.020  1.090
 4QA  C17  H16  single    0.970  0.020  1.090
 4QA  C17  H17  single    0.970  0.020  1.090
 4QA  C18  H18  single    0.970  0.020  1.090
 4QA  C18  H19  single    0.970  0.020  1.090
 4QA  C19  H20  single    0.970  0.020  1.090
 4QA  C19  H21  single    0.970  0.020  1.090
 4QA  C20  H22  single    0.930  0.020  1.080
 4QA  C21  H23  single    0.930  0.020  1.080
 4QA  C22  H24  single    0.930  0.020  1.080
 4QA  C24  H25  single    0.930  0.020  1.080
 4QA  C26  H26  single    0.970  0.020  1.090
 4QA  C26  H27  single    0.970  0.020  1.090
 4QA  C28  H28  single    0.930  0.020  1.080
 4QA  C29  H29  single    0.930  0.020  1.080
 4QA  C30  H30  single    0.930  0.020  1.080
 4QA  C32  H31  single    0.930  0.020  1.080
 4QA  C34  H32  single    0.970  0.020  1.090
 4QA  C35  H33  single    0.970  0.020  1.090
 4QA  C35  H34  single    0.970  0.020  1.090
 4QA  C35  H35  single    0.970  0.020  1.090
 4QA  C36  H36  single    0.970  0.020  1.090
 4QA  C36  H37  single    0.970  0.020  1.090
 4QA  C36  H38  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
 4QA  C10  C1   N2   113.98  3.000
 4QA  C10  C1   C6   109.95  3.000
 4QA  N2   C1   C6   113.75  3.000
 4QA  C10  C1   C5   111.20  3.000
 4QA  C6   C1   C5   110.10  3.000
 4QA  N2   C1   C5    97.26  3.000
 4QA  O11  C3   N4   125.44  3.000
 4QA  N4   C3   N2   110.19  3.000
 4QA  O11  C3   N2   124.37  3.000
 4QA  N12  C5   N4   124.29  3.000
 4QA  N12  C5   C1   121.18  3.000
 4QA  N4   C5   C1   114.53  3.000
 4QA  H2   C6   H1   106.86  3.000
 4QA  H2   C6   C7   110.60  3.000
 4QA  H1   C6   C7   107.23  3.000
 4QA  H2   C6   C1   109.66  3.000
 4QA  H1   C6   C1   108.53  3.000
 4QA  C7   C6   C1   113.68  3.000
 4QA  C13  N2   C3   121.28  3.000
 4QA  C13  N2   C1   127.53  3.000
 4QA  C3   N2   C1   111.08  3.000
 4QA  C5   N4   C3   106.94  3.000
 4QA  H4   C7   H3   106.55  3.000
 4QA  H4   C7   N8   111.74  3.000
 4QA  H3   C7   N8   108.95  3.000
 4QA  H4   C7   C6   111.08  3.000
 4QA  H3   C7   C6   108.04  3.000
 4QA  N8   C7   C6   110.31  3.000
 4QA  C26  N8   C9   112.19  3.000
 4QA  C26  N8   C7   112.13  3.000
 4QA  C9   N8   C7   110.45  3.000
 4QA  H7   C9   H6   106.47  3.000
 4QA  H7   C9   C10  111.14  3.000
 4QA  H6   C9   C10  108.00  3.000
 4QA  H7   C9   N8   111.26  3.000
 4QA  H6   C9   N8   109.23  3.000
 4QA  C10  C9   N8   110.60  3.000
 4QA  H9   C10  H8   106.79  3.000
 4QA  H9   C10  C9   107.46  3.000
 4QA  H8   C10  C9   110.36  3.000
 4QA  H9   C10  C1   108.65  3.000
 4QA  H8   C10  C1   109.78  3.000
 4QA  C9   C10  C1   113.54  3.000
 4QA  H10  N12  C14  117.13  3.000
 4QA  H10  N12  C5   118.50  3.000
 4QA  C14  N12  C5   123.89  3.000
 4QA  C24  C13  C20  120.12  3.000
 4QA  C20  C13  N2   120.22  3.000
 4QA  C24  C13  N2   119.64  3.000
 4QA  H11  C14  C19  108.79  3.000
 4QA  H11  C14  C15  108.81  3.000
 4QA  C19  C14  C15  111.25  3.000
 4QA  H11  C14  N12  107.22  3.000
 4QA  C19  C14  N12  109.42  3.000
 4QA  C15  C14  N12  111.24  3.000
 4QA  H13  C15  H12  107.07  3.000
 4QA  H13  C15  C16  109.79  3.000
 4QA  H12  C15  C16  110.52  3.000
 4QA  H13  C15  C14  108.69  3.000
 4QA  H12  C15  C14  109.60  3.000
 4QA  C16  C15  C14  111.08  3.000
 4QA  H15  C16  H14  106.34  3.000
 4QA  H15  C16  C17  110.53  3.000
 4QA  H14  C16  C17  109.34  3.000
 4QA  H15  C16  C15  109.73  3.000
 4QA  H14  C16  C15  109.47  3.000
 4QA  C17  C16  C15  111.30  3.000
 4QA  H17  C17  H16  106.49  3.000
 4QA  H17  C17  C18  109.52  3.000
 4QA  H16  C17  C18  110.02  3.000
 4QA  H17  C17  C16  109.34  3.000
 4QA  H16  C17  C16  110.27  3.000
 4QA  C18  C17  C16  111.10  3.000
 4QA  H19  C18  H18  106.46  3.000
 4QA  H19  C18  C19  109.55  3.000
 4QA  H18  C18  C19  109.19  3.000
 4QA  H19  C18  C17  110.42  3.000
 4QA  H18  C18  C17  109.26  3.000
 4QA  C19  C18  C17  111.80  3.000
 4QA  H21  C19  H20  106.86  3.000
 4QA  H21  C19  C18  110.35  3.000
 4QA  H20  C19  C18  109.48  3.000
 4QA  H21  C19  C14  109.90  3.000
 4QA  H20  C19  C14  109.15  3.000
 4QA  C18  C19  C14  110.99  3.000
 4QA  H22  C20  C21  120.45  3.000
 4QA  H22  C20  C13  119.64  3.000
 4QA  C21  C20  C13  119.91  3.000
 4QA  H23  C21  C22  119.45  3.000
 4QA  H23  C21  C20  119.88  3.000
 4QA  C22  C21  C20  120.67  3.000
 4QA  H24  C22  C23  120.58  3.000
 4QA  H24  C22  C21  121.20  3.000
 4QA  C23  C22  C21  118.23  3.000
 4QA  F25  C23  C24  118.58  3.000
 4QA  C24  C23  C22  122.44  3.000
 4QA  F25  C23  C22  118.98  3.000
 4QA  H25  C24  C23  120.64  3.000
 4QA  H25  C24  C13  120.74  3.000
 4QA  C23  C24  C13  118.62  3.000
 4QA  H27  C26  H26  105.78  3.000
 4QA  H27  C26  C27  109.16  3.000
 4QA  H26  C26  C27  108.16  3.000
 4QA  H27  C26  N8   112.38  3.000
 4QA  H26  C26  N8   107.80  3.000
 4QA  C27  C26  N8   113.19  3.000
 4QA  C32  C27  C28  119.29  3.000
 4QA  C32  C27  C26  120.65  3.000
 4QA  C28  C27  C26  120.01  3.000
 4QA  H28  C28  C29  120.20  3.000
 4QA  H28  C28  C27  120.08  3.000
 4QA  C29  C28  C27  119.73  3.000
 4QA  H29  C29  C30  118.88  3.000
 4QA  H29  C29  C28  119.84  3.000
 4QA  C30  C29  C28  121.27  3.000
 4QA  H30  C30  C31  121.95  3.000
 4QA  H30  C30  C29  118.88  3.000
 4QA  C31  C30  C29  119.17  3.000
 4QA  O33  C31  C32  115.55  3.000
 4QA  C32  C31  C30  119.49  3.000
 4QA  O33  C31  C30  124.95  3.000
 4QA  H31  C32  C31  119.34  3.000
 4QA  H31  C32  C27  119.61  3.000
 4QA  C31  C32  C27  121.04  3.000
 4QA  C34  O33  C31  120.85  3.000
 4QA  H32  C34  C36  108.39  3.000
 4QA  H32  C34  C35  109.76  3.000
 4QA  C36  C34  C35  111.85  3.000
 4QA  H32  C34  O33  109.56  3.000
 4QA  C35  C34  O33  111.06  3.000
 4QA  C36  C34  O33  106.12  3.000
 4QA  H35  C35  H34  107.46  3.000
 4QA  H35  C35  H33  108.23  3.000
 4QA  H34  C35  H33  108.05  3.000
 4QA  H35  C35  C34  112.51  3.000
 4QA  H34  C35  C34  109.71  3.000
 4QA  H33  C35  C34  110.74  3.000
 4QA  H38  C36  H37  107.92  3.000
 4QA  H38  C36  H36  108.61  3.000
 4QA  H37  C36  H36  107.86  3.000
 4QA  H38  C36  C34  111.15  3.000
 4QA  H37  C36  C34  109.79  3.000
 4QA  H36  C36  C34  111.38  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
 4QA  CONST_01  C22  C23  C24  C13     0.00   0.0  0
 4QA  CONST_02  C22  C21  C20  C13     0.00   0.0  0
 4QA  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 4QA  CONST_04  C23  C24  C13  C20     0.00   0.0  0
 4QA  CONST_05  C24  C23  C22  C21     0.00   0.0  0
 4QA  CONST_06  C24  C13  C20  C21     0.00   0.0  0
 4QA  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 4QA  CONST_08  C30  C31  C32  C27     0.00   0.0  0
 4QA  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 4QA  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 4QA  CONST_11  C32  C31  C30  C29     0.00   0.0  0
 4QA  CONST_12  C32  C27  C28  C29     0.00   0.0  0
 4QA  CONST_13  C23  C24  C13  N2    180.00   0.0  0
 4QA  CONST_14  C21  C20  C13  N2    180.00   0.0  0
 4QA  CONST_15  N4   C3   N2   C1      0.00   0.0  0
 4QA  CONST_16  C3   N4   C5   C1      0.00   0.0  0
 4QA  CONST_17  C5   C1   N2   C3      0.00   0.0  0
 4QA  CONST_18  N2   C3   N4   C5      0.00   0.0  0
 4QA  CONST_19  C13  N2   C1   C5    180.00   0.0  0
 4QA  CONST_20  N4   C5   C1   N2      0.00   0.0  0
 4QA  CONST_21  C13  N2   C3   N4    180.00   0.0  0
 4QA  CONST_22  F25  C23  C24  C13   180.00   0.0  0
 4QA  CONST_23  F25  C23  C22  C21   180.00   0.0  0
 4QA  CONST_24  C29  C28  C27  C26   180.00   0.0  0
 4QA  CONST_25  C31  C32  C27  C26   180.00   0.0  0
 4QA  CONST_26  O33  C31  C32  C27   180.00   0.0  0
 4QA  CONST_27  O33  C31  C30  C29   180.00   0.0  0
 4QA  CONST_28  O11  C3   N2   C1    180.00   0.0  0
 4QA  CONST_29  C14  N12  C5   C1    180.00   0.0  0
 4QA  CONST_30  N12  C5   N4   C3    180.00   0.0  0
 4QA  CONST_31  O11  C3   N4   C5    180.00   0.0  0
 4QA  CONST_32  C14  N12  C5   N4      0.00   0.0  0
 4QA  CONST_33  C13  N2   C3   O11     0.00   0.0  0
 4QA  CONST_34  H25  C24  C13  N2      0.00   0.0  0
 4QA  CONST_35  H22  C20  C13  N2      0.00   0.0  0
 4QA  CONST_36  H23  C21  C20  C13   180.00   0.0  0
 4QA  CONST_37  H24  C22  C21  C20   180.00   0.0  0
 4QA  CONST_38  H29  C29  C28  C27   180.00   0.0  0
 4QA  CONST_39  H30  C30  C29  C28   180.00   0.0  0
 4QA  CONST_40  H31  C32  C27  C28   180.00   0.0  0
 4QA  CONST_41  H28  C28  C29  C30   180.00   0.0  0
 4QA  CONST_42  H10  N12  C5   C1      0.00   0.0  0
 4QA  Var_01    C24  C13  N2   C1     91.39  30.0  3
 4QA  Var_02    N8   C7   C6   C1     54.66  30.0  1
 4QA  Var_03    N8   C9   C10  C1    -54.32  30.0  1
 4QA  Var_04    C6   C1   N2   C3    116.14  30.0  3
 4QA  Var_05    C7   C6   C1   C5   -167.83  30.0  1
 4QA  Var_06    C9   C10  C1   C5    166.91  30.0  1
 4QA  Var_07    N4   C5   C1   C6   -118.39  30.0  3
 4QA  Var_08    C9   N8   C7   C6    -63.07  30.0  1
 4QA  Var_09    C10  C9   N8   C7     63.03  30.0  1
 4QA  Var_10    C17  C16  C15  C14   -55.74  30.0  1
 4QA  Var_11    C17  C18  C19  C14    55.04  30.0  1
 4QA  Var_12    C18  C17  C16  C15    55.17  30.0  1
 4QA  Var_13    C19  C18  C17  C16   -54.95  30.0  1
 4QA  Var_14    C27  C26  N8   C7   -164.05  30.0  3
 4QA  Var_15    C28  C27  C26  N8   -149.68  30.0  2
 4QA  Var_16    C36  C34  O33  C31  -163.08  30.0  3
 4QA  Var_17    H36  C36  C34  O33    59.27  30.0  3
 4QA  Var_18    H33  C35  C34  O33    60.09  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
 4QA  chir_01  C14  C15  N12  C19  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
 4QA  plan-1  C1   0.020
 4QA  plan-1  C3   0.020
 4QA  plan-1  C5   0.020
 4QA  plan-1  N2   0.020
 4QA  plan-1  N4   0.020
 4QA  plan-1  O11  0.020
 4QA  plan-1  N12  0.020
 4QA  plan-1  C13  0.020
 4QA  plan-1  C14  0.020
 4QA  plan-1  H10  0.020
 4QA  plan-2  N2   0.020
 4QA  plan-2  C13  0.020
 4QA  plan-2  C20  0.020
 4QA  plan-2  C21  0.020
 4QA  plan-2  C22  0.020
 4QA  plan-2  C23  0.020
 4QA  plan-2  C24  0.020
 4QA  plan-2  F25  0.020
 4QA  plan-2  H22  0.020
 4QA  plan-2  H23  0.020
 4QA  plan-2  H24  0.020
 4QA  plan-2  H25  0.020
 4QA  plan-3  C26  0.020
 4QA  plan-3  C27  0.020
 4QA  plan-3  C28  0.020
 4QA  plan-3  C29  0.020
 4QA  plan-3  C30  0.020
 4QA  plan-3  C31  0.020
 4QA  plan-3  C32  0.020
 4QA  plan-3  O33  0.020
 4QA  plan-3  H28  0.020
 4QA  plan-3  H29  0.020
 4QA  plan-3  H30  0.020
 4QA  plan-3  H31  0.020

