# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:08:26 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc2ccc(Oc3ccccc3)cc2c[n+]1[C@@H](CNC(=O)C4CCCCC4)C5CCCCC5
#
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
 QUD  QUD  2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium  ligand  72  35  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QUD
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
 QUD  C1    C  CR16  0  -0.263  -8.0375   2.1069  -0.5001
 QUD  C2    C  CR16  0  -0.246  -7.2493   1.0322  -0.8892
 QUD  C3    C  CR16  0  -0.248  -7.5398   3.0263   0.4143
 QUD  C4    C  CR16  0  -0.290  -1.8875   1.4873  -1.6826
 QUD  C5    C  CR16  0  -0.318  -5.9708   0.8691  -0.3729
 QUD  C6    C  CR16  0  -0.323  -6.2598   2.8833   0.9304
 QUD  C7    C  CR16  0  -0.274  -2.9806   1.8232  -0.9396
 QUD  C8    C  CR16  0  -0.382  -2.3093   0.3855   0.8847
 QUD  C9    C  CR66  0   0.010  -1.1636   0.0414   0.1287
 QUD  C10   C  CR66  0   0.286  -0.9346   0.5838  -1.1603
 QUD  C11   C  CR6   0   0.327  -5.4853   1.8029   0.5334
 QUD  C12   C  CR6   0   0.358  -3.1957   1.2725   0.3544
 QUD  C13   C  CR6   0   0.694   1.0496  -0.5474  -1.3662
 QUD  C14   C  C     0   0.582   3.9447   0.2186   0.5913
 QUD  C15   C  CR16  0   0.107  -0.2070  -0.8425   0.5871
 QUD  C16   C  CH2   0  -0.431   5.6216   3.9027  -0.9550
 QUD  C17   C  CH2   0  -0.432   0.9769  -6.3916   0.3143
 QUD  C18   C  CH2   0  -0.438   6.0832   3.4274   0.4178
 QUD  C19   C  CH2   0  -0.432   4.1330   3.6407  -1.1538
 QUD  C20   C  CH2   0  -0.433  -0.0585  -5.4337  -0.2607
 QUD  C21   C  CH2   0  -0.432   1.5910  -5.8140   1.5821
 QUD  C22   C  CH2   0  -0.416   5.7543   1.9544   0.6381
 QUD  C23   C  CH2   0  -0.428   3.7926   2.1709  -0.9349
 QUD  C24   C  CH2   0  -0.419   0.5406  -4.0544  -0.5146
 QUD  C25   C  CH2   0  -0.438   2.1987  -4.4360   1.3378
 QUD  C26   C  CH1   0  -0.380   4.2592   1.6898   0.4463
 QUD  C27   C  CH1   0  -0.254   1.1699  -3.4627   0.7500
 QUD  C28   C  CH2   0  -0.292   2.5146  -1.4547   1.6554
 QUD  C29   C  CH1   0  -0.167   1.8377  -2.1166   0.4465
 QUD  N30   N  NR6   1  -0.469   0.8631  -1.1557  -0.1367
 QUD  N31   N  N     0  -0.474   0.1635   0.2797  -1.8580
 QUD  N32   N  NH2   0  -0.836   2.1343  -0.8400  -2.0917
 QUD  O34   O  O     0  -0.503   4.5491  -0.6466  -0.0354
 QUD  O35   O  O2    0  -0.502  -4.2477   1.6738   1.1118
 QUD  H1    H  HCR6  0   0.261  -9.0342   2.2254  -0.9033
 QUD  H2    H  HCR6  0   0.266  -7.6314   0.3059  -1.5944
 QUD  H3    H  HCR6  0   0.265  -8.1469   3.8658   0.7268
 QUD  H5    H  HCR6  0   0.285  -5.3725   0.0169  -0.6713
 QUD  H6    H  HCR6  0   0.274  -5.8643   3.6007   1.6381
 QUD  H4    H  HCR6  0   0.293  -1.7259   1.9192  -2.6603
 QUD  H7    H  HCR6  0   0.312  -3.6907   2.5359  -1.3401
 QUD  H8    H  HCR6  0   0.294  -2.4630  -0.0420   1.8672
 QUD  H15   H  HCR6  0   0.362  -0.3049  -1.3159   1.5544
 QUD  H321  H  HNH2  0   0.426   2.2297  -0.3175  -2.9483
 QUD  H322  H  HNH2  0   0.432   3.0068  -1.1283  -1.6767
 QUD  H26   H  HCH1  0   0.251   3.7085   2.2550   1.2070
 QUD  H33   H  HNH1  0   0.415   2.4758   0.6395   1.9341
 QUD  H162  H  HCH2  0   0.211   6.1885   3.3769  -1.7312
 QUD  H181  H  HCH2  0   0.233   7.1583   3.5831   0.5329
 QUD  H182  H  HCH2  0   0.213   5.5982   4.0295   1.1941
 QUD  H191  H  HCH2  0   0.215   3.5583   4.2551  -0.4530
 QUD  H192  H  HCH2  0   0.234   3.8225   3.9423  -2.1567
 QUD  H171  H  HCH2  0   0.232   0.5230  -7.3637   0.5199
 QUD  H172  H  HCH2  0   0.213   1.7656  -6.5621  -0.4267
 QUD  H201  H  HCH2  0   0.236  -0.4708  -5.8274  -1.1921
 QUD  H202  H  HCH2  0   0.217  -0.8978  -5.3418   0.4369
 QUD  H211  H  HCH2  0   0.217   0.8196  -5.7312   2.3548
 QUD  H212  H  HCH2  0   0.236   2.3590  -6.4814   1.9789
 QUD  H221  H  HCH2  0   0.223   6.3212   1.3441  -0.0700
 QUD  H222  H  HCH2  0   0.240   6.0629   1.6454   1.6400
 QUD  H231  H  HCH2  0   0.236   2.7143   2.0218  -1.0384
 QUD  H232  H  HCH2  0   0.225   4.2742   1.5661  -1.7098
 QUD  H241  H  HCH2  0   0.224   1.3113  -4.1347  -1.2903
 QUD  H242  H  HCH2  0   0.239  -0.2367  -3.3965  -0.9114
 QUD  H251  H  HCH2  0   0.250   2.5981  -4.0556   2.2798
 QUD  H252  H  HCH2  0   0.227   3.0452  -4.5228   0.6467
 QUD  H27   H  HCH1  0   0.246   0.3853  -3.3202   1.5045
 QUD  H29   H  HCH1  0   0.291   2.5899  -2.3059  -0.3128
 QUD  H281  H  HCH2  0   0.281   1.8415  -1.4474   2.5136
 QUD  H282  H  HCH2  0   0.291   3.3764  -2.0602   1.9357
 QUD  N33   N  NH1   0  -0.640   2.9235  -0.0939   1.4091
 QUD  H161  H  HCH2  0   0.231   5.8368   4.9665  -1.0802

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
 QUD  C1   C2    aromatic  1.388  0.020  1.388
 QUD  C1   C3    aromatic  1.389  0.020  1.389
 QUD  C2   C5    aromatic  1.388  0.020  1.388
 QUD  C3   C6    aromatic  1.388  0.020  1.388
 QUD  C4   C7    aromatic  1.364  0.020  1.364
 QUD  C4   C10   aromatic  1.413  0.020  1.413
 QUD  C5   C11   aromatic  1.389  0.020  1.389
 QUD  C6   C11   aromatic  1.387  0.020  1.387
 QUD  C7   C12   aromatic  1.423  0.020  1.423
 QUD  C8   C9    aromatic  1.415  0.020  1.415
 QUD  C8   C12   aromatic  1.362  0.020  1.362
 QUD  C9   C10   aromatic  1.417  0.020  1.417
 QUD  C9   C15   aromatic  1.381  0.020  1.381
 QUD  C10  N31   aromatic  1.336  0.020  1.336
 QUD  C11  O35   single    1.372  0.020  1.372
 QUD  C12  O35   single    1.357  0.020  1.357
 QUD  C13  N30   aromatic  1.384  0.020  1.384
 QUD  C13  N31   aromatic  1.308  0.020  1.308
 QUD  C13  N32   single    1.337  0.020  1.337
 QUD  C14  C26   single    1.511  0.020  1.511
 QUD  C14  N33   single    1.345  0.020  1.345
 QUD  C14  O34   double    1.228  0.020  1.228
 QUD  C15  N30   aromatic  1.329  0.020  1.329
 QUD  C16  C18   single    1.524  0.020  1.524
 QUD  C16  C19   single    1.525  0.020  1.525
 QUD  C17  C20   single    1.523  0.020  1.523
 QUD  C17  C21   single    1.522  0.020  1.522
 QUD  C18  C22   single    1.525  0.020  1.525
 QUD  C19  C23   single    1.524  0.020  1.524
 QUD  C20  C24   single    1.525  0.020  1.525
 QUD  C21  C25   single    1.526  0.020  1.526
 QUD  C22  C26   single    1.530  0.020  1.530
 QUD  C23  C26   single    1.535  0.020  1.535
 QUD  C24  C27   single    1.531  0.020  1.531
 QUD  C25  C27   single    1.533  0.020  1.533
 QUD  C27  C29   single    1.533  0.020  1.533
 QUD  C28  C29   single    1.535  0.020  1.535
 QUD  C28  N33   single    1.442  0.020  1.442
 QUD  C29  N30   single    1.488  0.020  1.488
 QUD  C1   H1    single    0.930  0.020  1.080
 QUD  C2   H2    single    0.930  0.020  1.080
 QUD  C3   H3    single    0.930  0.020  1.080
 QUD  C5   H5    single    0.930  0.020  1.080
 QUD  C6   H6    single    0.930  0.020  1.080
 QUD  C4   H4    single    0.930  0.020  1.080
 QUD  C7   H7    single    0.930  0.020  1.080
 QUD  C8   H8    single    0.930  0.020  1.080
 QUD  C15  H15   single    0.930  0.020  1.080
 QUD  N32  H321  single    0.890  0.020  1.040
 QUD  N32  H322  single    0.890  0.020  1.040
 QUD  C26  H26   single    0.970  0.020  1.090
 QUD  N33  H33   single    0.860  0.020  1.020
 QUD  C16  H161  single    0.970  0.020  1.090
 QUD  C16  H162  single    0.970  0.020  1.090
 QUD  C18  H181  single    0.970  0.020  1.090
 QUD  C18  H182  single    0.970  0.020  1.090
 QUD  C19  H191  single    0.970  0.020  1.090
 QUD  C19  H192  single    0.970  0.020  1.090
 QUD  C17  H171  single    0.970  0.020  1.090
 QUD  C17  H172  single    0.970  0.020  1.090
 QUD  C20  H201  single    0.970  0.020  1.090
 QUD  C20  H202  single    0.970  0.020  1.090
 QUD  C21  H211  single    0.970  0.020  1.090
 QUD  C21  H212  single    0.970  0.020  1.090
 QUD  C22  H221  single    0.970  0.020  1.090
 QUD  C22  H222  single    0.970  0.020  1.090
 QUD  C23  H231  single    0.970  0.020  1.090
 QUD  C23  H232  single    0.970  0.020  1.090
 QUD  C24  H241  single    0.970  0.020  1.090
 QUD  C24  H242  single    0.970  0.020  1.090
 QUD  C25  H251  single    0.970  0.020  1.090
 QUD  C25  H252  single    0.970  0.020  1.090
 QUD  C27  H27   single    0.970  0.020  1.090
 QUD  C29  H29   single    0.970  0.020  1.090
 QUD  C28  H281  single    0.970  0.020  1.090
 QUD  C28  H282  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
 QUD  H1    C1   C3    120.20  3.000
 QUD  H1    C1   C2    120.23  3.000
 QUD  C3    C1   C2    119.57  3.000
 QUD  H2    C2   C5    119.25  3.000
 QUD  H2    C2   C1    120.12  3.000
 QUD  C5    C2   C1    120.63  3.000
 QUD  H3    C3   C6    119.35  3.000
 QUD  H3    C3   C1    120.18  3.000
 QUD  C6    C3   C1    120.48  3.000
 QUD  H4    C4   C10   119.27  3.000
 QUD  H4    C4   C7    120.94  3.000
 QUD  C10   C4   C7    119.77  3.000
 QUD  H5    C5   C11   121.04  3.000
 QUD  H5    C5   C2    119.91  3.000
 QUD  C11   C5   C2    119.05  3.000
 QUD  H6    C6   C11   119.94  3.000
 QUD  H6    C6   C3    120.79  3.000
 QUD  C11   C6   C3    119.27  3.000
 QUD  H7    C7   C12   119.47  3.000
 QUD  H7    C7   C4    119.09  3.000
 QUD  C12   C7   C4    121.43  3.000
 QUD  H8    C8   C12   121.23  3.000
 QUD  H8    C8   C9    120.25  3.000
 QUD  C12   C8   C9    118.52  3.000
 QUD  C15   C9   C10   115.79  3.000
 QUD  C15   C9   C8    122.63  3.000
 QUD  C10   C9   C8    121.58  3.000
 QUD  N31   C10  C9    121.38  3.000
 QUD  N31   C10  C4    120.44  3.000
 QUD  C9    C10  C4    118.16  3.000
 QUD  O35   C11  C6    117.14  3.000
 QUD  O35   C11  C5    121.81  3.000
 QUD  C6    C11  C5    121.00  3.000
 QUD  O35   C12  C8    118.68  3.000
 QUD  O35   C12  C7    120.69  3.000
 QUD  C8    C12  C7    120.53  3.000
 QUD  N32   C13  N31   118.93  3.000
 QUD  N32   C13  N30   119.67  3.000
 QUD  N31   C13  N30   121.36  3.000
 QUD  O34   C14  N33   121.37  3.000
 QUD  O34   C14  C26   122.32  3.000
 QUD  N33   C14  C26   116.26  3.000
 QUD  H15   C15  N30   117.18  3.000
 QUD  H15   C15  C9    120.96  3.000
 QUD  N30   C15  C9    121.85  3.000
 QUD  H162  C16  H161  106.52  3.000
 QUD  H162  C16  C19   109.29  3.000
 QUD  H161  C16  C19   110.17  3.000
 QUD  H162  C16  C18   109.37  3.000
 QUD  H161  C16  C18   110.31  3.000
 QUD  C19   C16  C18   111.07  3.000
 QUD  H172  C17  H171  106.74  3.000
 QUD  H172  C17  C21   109.38  3.000
 QUD  H171  C17  C21   110.40  3.000
 QUD  H172  C17  C20   109.38  3.000
 QUD  H171  C17  C20   110.38  3.000
 QUD  C21   C17  C20   110.48  3.000
 QUD  H182  C18  H181  106.42  3.000
 QUD  H182  C18  C22   109.45  3.000
 QUD  H181  C18  C22   109.55  3.000
 QUD  H182  C18  C16   109.43  3.000
 QUD  H181  C18  C16   110.39  3.000
 QUD  C22   C18  C16   111.47  3.000
 QUD  H192  C19  H191  106.47  3.000
 QUD  H192  C19  C23   109.55  3.000
 QUD  H191  C19  C23   109.39  3.000
 QUD  H192  C19  C16   110.48  3.000
 QUD  H191  C19  C16   109.43  3.000
 QUD  C23   C19  C16   111.41  3.000
 QUD  H202  C20  H201  106.51  3.000
 QUD  H202  C20  C24   109.34  3.000
 QUD  H201  C20  C24   109.41  3.000
 QUD  H202  C20  C17   109.46  3.000
 QUD  H201  C20  C17   110.60  3.000
 QUD  C24   C20  C17   111.38  3.000
 QUD  H212  C21  H211  106.58  3.000
 QUD  H212  C21  C25   109.27  3.000
 QUD  H211  C21  C25   108.98  3.000
 QUD  H212  C21  C17   110.75  3.000
 QUD  H211  C21  C17   109.40  3.000
 QUD  C25   C21  C17   111.71  3.000
 QUD  H222  C22  H221  106.83  3.000
 QUD  H222  C22  C26   109.98  3.000
 QUD  H221  C22  C26   109.20  3.000
 QUD  H222  C22  C18   110.16  3.000
 QUD  H221  C22  C18   109.50  3.000
 QUD  C26   C22  C18   111.07  3.000
 QUD  H232  C23  H231  106.95  3.000
 QUD  H232  C23  C26   109.27  3.000
 QUD  H231  C23  C26   110.01  3.000
 QUD  H232  C23  C19   109.44  3.000
 QUD  H231  C23  C19   109.76  3.000
 QUD  C26   C23  C19   111.31  3.000
 QUD  H242  C24  H241  106.69  3.000
 QUD  H242  C24  C27   111.07  3.000
 QUD  H241  C24  C27   108.89  3.000
 QUD  H242  C24  C20   108.99  3.000
 QUD  H241  C24  C20   109.12  3.000
 QUD  C27   C24  C20   111.92  3.000
 QUD  H252  C25  H251  106.80  3.000
 QUD  H252  C25  C27   109.07  3.000
 QUD  H251  C25  C27   110.80  3.000
 QUD  H252  C25  C21   109.69  3.000
 QUD  H251  C25  C21   108.80  3.000
 QUD  C27   C25  C21   111.56  3.000
 QUD  H26   C26  C23   108.06  3.000
 QUD  H26   C26  C22   108.34  3.000
 QUD  C23   C26  C22   110.82  3.000
 QUD  H26   C26  C14   109.32  3.000
 QUD  C23   C26  C14   109.15  3.000
 QUD  C22   C26  C14   111.08  3.000
 QUD  H27   C27  C29   109.47  3.000
 QUD  H27   C27  C25   107.36  3.000
 QUD  C29   C27  C25   109.94  3.000
 QUD  H27   C27  C24   108.90  3.000
 QUD  C29   C27  C24   110.78  3.000
 QUD  C25   C27  C24   110.31  3.000
 QUD  H282  C28  H281  106.82  3.000
 QUD  H282  C28  N33   110.12  3.000
 QUD  H281  C28  N33   107.64  3.000
 QUD  H282  C28  C29   108.15  3.000
 QUD  H281  C28  C29   110.50  3.000
 QUD  N33   C28  C29   113.41  3.000
 QUD  H29   C29  N30   107.00  3.000
 QUD  H29   C29  C28   108.69  3.000
 QUD  N30   C29  C28   108.60  3.000
 QUD  H29   C29  C27   106.69  3.000
 QUD  N30   C29  C27   111.06  3.000
 QUD  C28   C29  C27   114.50  3.000
 QUD  C29   N30  C15   117.78  3.000
 QUD  C29   N30  C13   122.93  3.000
 QUD  C15   N30  C13   119.25  3.000
 QUD  C13   N31  C10   120.28  3.000
 QUD  H322  N32  H321  114.59  3.000
 QUD  H322  N32  C13   122.77  3.000
 QUD  H321  N32  C13   115.12  3.000
 QUD  C12   O35  C11   119.46  3.000
 QUD  H33   N33  C28   118.18  3.000
 QUD  H33   N33  C14   119.03  3.000
 QUD  C28   N33  C14   122.57  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
 QUD  CONST_01  C11   C5   C2   C1     0.00   0.0  0
 QUD  CONST_02  C11   C6   C3   C1     0.00   0.0  0
 QUD  CONST_03  C6    C3   C1   C2     0.00   0.0  0
 QUD  CONST_04  C6    C11  C5   C2     0.00   0.0  0
 QUD  CONST_05  C5    C2   C1   C3     0.00   0.0  0
 QUD  CONST_06  C5    C11  C6   C3     0.00   0.0  0
 QUD  CONST_07  C8    C12  C7   C4     0.00   0.0  0
 QUD  CONST_08  C8    C9   C10  C4     0.00   0.0  0
 QUD  CONST_09  C15   C9   C10  C4   180.00   0.0  0
 QUD  CONST_10  C13   N31  C10  C4   180.00   0.0  0
 QUD  CONST_11  C9    C10  C4   C7     0.00   0.0  0
 QUD  CONST_12  N31   C10  C4   C7   180.00   0.0  0
 QUD  CONST_13  C9    C8   C12  C7     0.00   0.0  0
 QUD  CONST_14  N31   C10  C9   C8   180.00   0.0  0
 QUD  CONST_15  N30   C15  C9   C8   180.00   0.0  0
 QUD  CONST_16  C13   N31  C10  C9     0.00   0.0  0
 QUD  CONST_17  C13   N30  C15  C9     0.00   0.0  0
 QUD  CONST_18  C12   C7   C4   C10    0.00   0.0  0
 QUD  CONST_19  C12   C8   C9   C10    0.00   0.0  0
 QUD  CONST_20  N30   C15  C9   C10    0.00   0.0  0
 QUD  CONST_21  N30   C13  N31  C10    0.00   0.0  0
 QUD  CONST_22  C15   C9   C8   C12  180.00   0.0  0
 QUD  CONST_23  N31   C10  C9   C15    0.00   0.0  0
 QUD  CONST_24  N31   C13  N30  C15    0.00   0.0  0
 QUD  CONST_25  O35   C11  C5   C2   180.00   0.0  0
 QUD  CONST_26  O35   C11  C6   C3   180.00   0.0  0
 QUD  CONST_27  O35   C12  C7   C4   180.00   0.0  0
 QUD  CONST_28  O35   C12  C8   C9   180.00   0.0  0
 QUD  CONST_29  C29   N30  C15  C9   180.00   0.0  0
 QUD  CONST_30  N32   C13  N31  C10  180.00   0.0  0
 QUD  CONST_31  N32   C13  N30  C15  180.00   0.0  0
 QUD  CONST_32  N31   C13  N30  C29  180.00   0.0  0
 QUD  CONST_33  H5    C5   C2   C1   180.00   0.0  0
 QUD  CONST_34  H6    C6   C3   C1   180.00   0.0  0
 QUD  CONST_35  H3    C3   C1   C2   180.00   0.0  0
 QUD  CONST_36  H2    C2   C1   C3   180.00   0.0  0
 QUD  CONST_37  H1    C1   C2   C5   180.00   0.0  0
 QUD  CONST_38  H8    C8   C12  C7   180.00   0.0  0
 QUD  CONST_39  H15   C15  C9   C8     0.00   0.0  0
 QUD  CONST_40  H7    C7   C12  C8   180.00   0.0  0
 QUD  CONST_41  H4    C4   C10  C9   180.00   0.0  0
 QUD  CONST_42  H321  N32  C13  N30  180.00   0.0  0
 QUD  CONST_44  C28   N33  C14  C26  180.00   0.0  0
 QUD  CONST_45  H33   N33  C14  C26    0.00   0.0  0
 QUD  CONST_46  O34   C14  N33  C28    0.00   0.0  0
 QUD  Var_01    C26   C22  C18  C16  -55.95  30.0  1
 QUD  Var_02    C26   C23  C19  C16   55.37  30.0  1
 QUD  Var_03    C27   C24  C20  C17  -55.91  30.0  1
 QUD  Var_04    C27   C25  C21  C17   55.85  30.0  1
 QUD  Var_05    C23   C19  C16  C18  -55.38  30.0  1
 QUD  Var_06    C22   C18  C16  C19   55.71  30.0  1
 QUD  Var_07    C25   C21  C17  C20  -55.96  30.0  1
 QUD  Var_08    C24   C20  C17  C21   55.78  30.0  1
 QUD  Var_09    C29   C28  N33  C14  -70.54  30.0  1

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
 QUD  chir_01  C26  C14  C22  C23  negativ
 QUD  chir_02  C27  C24  C25  C29  negativ
 QUD  chir_03  C29  N30  C27  C28  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
 QUD  plan-1  C1    0.020
 QUD  plan-1  C2    0.020
 QUD  plan-1  C3    0.020
 QUD  plan-1  C5    0.020
 QUD  plan-1  C6    0.020
 QUD  plan-1  C11   0.020
 QUD  plan-1  O35   0.020
 QUD  plan-1  H1    0.020
 QUD  plan-1  H2    0.020
 QUD  plan-1  H3    0.020
 QUD  plan-1  H5    0.020
 QUD  plan-1  H6    0.020
 QUD  plan-2  C13   0.020
 QUD  plan-2  N32   0.020
 QUD  plan-2  H321  0.020
 QUD  plan-2  H322  0.020
 QUD  plan-3  C14   0.020
 QUD  plan-3  C26   0.020
 QUD  plan-3  C28   0.020
 QUD  plan-3  O34   0.020
 QUD  plan-3  H33   0.020
 QUD  plan-3  N33   0.020
 QUD  plan-4  C4    0.020
 QUD  plan-4  C7    0.020
 QUD  plan-4  C8    0.020
 QUD  plan-4  C9    0.020
 QUD  plan-4  C10   0.020
 QUD  plan-4  C12   0.020
 QUD  plan-4  C13   0.020
 QUD  plan-4  C15   0.020
 QUD  plan-4  C29   0.020
 QUD  plan-4  N30   0.020
 QUD  plan-4  N31   0.020
 QUD  plan-4  N32   0.020
 QUD  plan-4  O35   0.020
 QUD  plan-4  H4    0.020
 QUD  plan-4  H7    0.020
 QUD  plan-4  H8    0.020
 QUD  plan-4  H15   0.020

