# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:05:16 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3)C2
#
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
 UE2  UE2  "(R)-N-((3-hydroxy-1-(6-(methylamino)pyrimidin-4-yl)piperidin-3-yl)methyl)-4-((4-methylpiperidin-1-yl)methyl)benzamide"
  ligand  72  34  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UE2
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
 UE2  C10  C  CR16  0  -0.280  -43.1113  30.9727  24.1255
 UE2  C13  C  CR6   0  -0.045  -44.2561  31.7580  23.9894
 UE2  C17  C  CT    0   0.218  -43.4665  36.0332  25.8750
 UE2  C20  C  CH2   0  -0.341  -43.0985  37.9284  23.6898
 UE2  C21  C  CH2   0  -0.363  -42.1524  36.2415  25.1097
 UE2  C02  C  CT    0  -0.098  -43.5842  24.3539  22.8982
 UE2  C03  C  CH3   0  -0.649  -44.6351  23.7208  21.9833
 UE2  C04  C  CH2   0  -0.404  -44.1888  25.5193  23.6901
 UE2  C05  C  CH2   0  -0.283  -44.4928  26.7314  22.8258
 UE2  C07  C  CH2   0  -0.328  -43.5563  28.3997  21.3775
 UE2  C08  C  CR6   0   0.093  -43.8082  29.5750  22.2840
 UE2  C09  C  CR16  0  -0.268  -42.8958  29.8924  23.2874
 UE2  C11  C  CR16  0  -0.297  -44.9483  30.3591  22.1515
 UE2  C12  C  CR16  0  -0.256  -45.1781  31.4323  22.9995
 UE2  C14  C  C     0   0.524  -44.5619  32.8967  24.9088
 UE2  C18  C  CH2   0  -0.440  -44.6348  36.4046  24.9633
 UE2  C19  C  CH2   0  -0.430  -44.4670  37.7931  24.3471
 UE2  C23  C  CR6   0   0.563  -41.4632  38.5617  25.4161
 UE2  C25  C  CR16  0   0.055  -40.1468  39.0511  27.2017
 UE2  C27  C  CR6   0   0.519  -40.8492  40.8017  25.9717
 UE2  C29  C  CH3   0  -0.530  -41.5453  42.7994  24.7157
 UE2  C30  C  CR16  0  -0.515  -41.5381  39.9284  25.1277
 UE2  C33  C  CH2   0  -0.284  -42.7672  26.1383  21.2705
 UE2  C34  C  CH2   0  -0.405  -42.4072  24.9042  22.0826
 UE2  N06  N  NT    0  -0.414  -43.3038  27.1843  22.1234
 UE2  N15  N  NH1   0  -0.646  -43.4941  33.5560  25.3969
 UE2  N22  N  NT    0  -0.472  -42.0458  37.6090  24.6396
 UE2  N24  N  N     0  -0.514  -40.7573  38.1304  26.4802
 UE2  N26  N  N     0  -0.483  -40.1385  40.3546  27.0275
 UE2  N28  N  NH1   0  -0.644  -40.8552  42.1317  25.7860
 UE2  O31  O  OH1   0  -0.671  -43.5262  36.8960  26.9943
 UE2  O32  O  O     0  -0.482  -45.7163  33.1898  25.1871
 UE2  H1   H  HCR6  0   0.257  -42.3900  31.1724  24.9085
 UE2  H2   H  HCH2  0   0.249  -43.0171  37.2234  22.8573
 UE2  H3   H  HCH2  0   0.266  -42.9551  38.9181  23.2647
 UE2  H4   H  HCH2  0   0.255  -42.1310  35.5858  24.2349
 UE2  H5   H  HCH2  0   0.273  -41.2930  35.9880  25.7286
 UE2  H6   H  HCH3  0   0.220  -43.8936  22.8920  24.4772
 UE2  H7   H  HCH3  0   0.220  -42.6339  22.4460  23.3260
 UE2  H8   H  HCH3  0   0.219  -42.3204  23.6897  24.5393
 UE2  H9   H  HCH3  0   0.222  -45.4678  23.3281  22.5712
 UE2  H10  H  HCH3  0   0.228  -45.0535  24.4201  21.2586
 UE2  H11  H  HCH3  0   0.222  -44.2058  22.8883  21.4213
 UE2  H12  H  HCH2  0   0.217  -43.4879  25.8228  24.4752
 UE2  H13  H  HCH2  0   0.223  -45.1042  25.1962  24.1948
 UE2  H14  H  HCH2  0   0.239  -44.8579  27.5406  23.4623
 UE2  H15  H  HCH2  0   0.191  -45.3089  26.5072  22.1168
 UE2  H16  H  HCH2  0   0.251  -42.6742  28.6095  20.7642
 UE2  H17  H  HCH2  0   0.213  -44.3997  28.2880  20.6753
 UE2  H18  H  HCR6  0   0.249  -42.0150  29.2773  23.4216
 UE2  H19  H  HCR6  0   0.253  -45.6752  30.1206  21.3840
 UE2  H20  H  HCR6  0   0.255  -46.0806  32.0189  22.8891
 UE2  H21  H  HCH2  0   0.256  -44.5015  34.4845  26.9527
 UE2  H22  H  HCH2  0   0.256  -42.7517  34.4254  27.1095
 UE2  H23  H  HCH2  0   0.239  -45.5727  36.3451  25.5215
 UE2  H24  H  HCH2  0   0.233  -44.7009  35.6671  24.1596
 UE2  H25  H  HCH2  0   0.229  -44.5865  38.5696  25.1065
 UE2  H26  H  HCH2  0   0.237  -45.2458  37.9614  23.6002
 UE2  H27  H  HCR6  0   0.242  -39.5814  38.6820  28.0533
 UE2  H28  H  HCH3  0   0.264  -41.3689  43.8677  24.8027
 UE2  H29  H  HCH3  0   0.235  -41.1896  42.4773  23.7338
 UE2  H30  H  HCH3  0   0.235  -42.6244  42.6317  24.7557
 UE2  H31  H  HCR6  0   0.273  -42.0990  40.3121  24.2908
 UE2  H32  H  HCH2  0   0.234  -41.8690  26.5199  20.7775
 UE2  H33  H  HCH2  0   0.190  -43.4718  25.8714  20.4640
 UE2  H34  H  HCH2  0   0.223  -42.0189  24.1307  21.4131
 UE2  H35  H  HCH2  0   0.217  -41.5922  25.1650  22.7661
 UE2  H37  H  HNH1  0   0.409  -42.5769  33.2947  25.0742
 UE2  H38  H  HNH1  0   0.389  -40.3259  42.6804  26.4421
 UE2  H39  H  HOH1  0   0.445  -42.6533  36.9364  27.4040
 UE2  C01  C  CH3   0  -0.637  -43.0786  23.2855  23.8654
 UE2  C16  C  CH2   0  -0.316  -43.5677  34.5907  26.3998

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
 UE2  C33  C34  single    1.521  0.020  1.521
 UE2  C33  N06  single    1.452  0.020  1.452
 UE2  C07  N06  single    1.448  0.020  1.448
 UE2  C07  C08  single    1.505  0.020  1.505
 UE2  C34  C02  single    1.534  0.020  1.534
 UE2  N06  C05  single    1.453  0.020  1.453
 UE2  C11  C08  aromatic  1.390  0.020  1.390
 UE2  C11  C12  aromatic  1.387  0.020  1.387
 UE2  C08  C09  aromatic  1.393  0.020  1.393
 UE2  C03  C02  single    1.531  0.020  1.531
 UE2  C05  C04  single    1.519  0.020  1.519
 UE2  C02  C04  single    1.533  0.020  1.533
 UE2  C02  C01  single    1.527  0.020  1.527
 UE2  C12  C13  aromatic  1.391  0.020  1.391
 UE2  C09  C10  aromatic  1.384  0.020  1.384
 UE2  C29  N28  single    1.438  0.020  1.438
 UE2  C13  C10  aromatic  1.395  0.020  1.395
 UE2  C13  C14  single    1.495  0.020  1.495
 UE2  C20  C19  single    1.524  0.020  1.524
 UE2  C20  N22  single    1.453  0.020  1.453
 UE2  N28  C27  single    1.343  0.020  1.343
 UE2  C19  C18  single    1.528  0.020  1.528
 UE2  C30  C27  aromatic  1.396  0.020  1.396
 UE2  C30  C23  aromatic  1.399  0.020  1.399
 UE2  C18  C17  single    1.528  0.020  1.528
 UE2  C14  O32  double    1.223  0.020  1.223
 UE2  C14  N15  single    1.347  0.020  1.347
 UE2  C27  N26  aromatic  1.349  0.020  1.349
 UE2  N22  C23  single    1.360  0.020  1.360
 UE2  N22  C21  single    1.450  0.020  1.450
 UE2  C23  N24  aromatic  1.348  0.020  1.348
 UE2  N15  C16  single    1.443  0.020  1.443
 UE2  C21  C17  single    1.535  0.020  1.535
 UE2  C17  C16  single    1.538  0.020  1.538
 UE2  C17  O31  single    1.415  0.020  1.415
 UE2  N26  C25  aromatic  1.315  0.020  1.315
 UE2  N24  C25  aromatic  1.319  0.020  1.319
 UE2  C10  H1   single    0.930  0.020  1.080
 UE2  C20  H2   single    0.970  0.020  1.090
 UE2  C20  H3   single    0.970  0.020  1.090
 UE2  C21  H4   single    0.970  0.020  1.090
 UE2  C21  H5   single    0.970  0.020  1.090
 UE2  C01  H6   single    0.970  0.020  1.090
 UE2  C01  H7   single    0.970  0.020  1.090
 UE2  C01  H8   single    0.970  0.020  1.090
 UE2  C03  H9   single    0.970  0.020  1.090
 UE2  C03  H10  single    0.970  0.020  1.090
 UE2  C03  H11  single    0.970  0.020  1.090
 UE2  C04  H12  single    0.970  0.020  1.090
 UE2  C04  H13  single    0.970  0.020  1.090
 UE2  C05  H14  single    0.970  0.020  1.090
 UE2  C05  H15  single    0.970  0.020  1.090
 UE2  C07  H16  single    0.970  0.020  1.090
 UE2  C07  H17  single    0.970  0.020  1.090
 UE2  C09  H18  single    0.930  0.020  1.080
 UE2  C11  H19  single    0.930  0.020  1.080
 UE2  C12  H20  single    0.930  0.020  1.080
 UE2  C16  H21  single    0.970  0.020  1.090
 UE2  C16  H22  single    0.970  0.020  1.090
 UE2  C18  H23  single    0.970  0.020  1.090
 UE2  C18  H24  single    0.970  0.020  1.090
 UE2  C19  H25  single    0.970  0.020  1.090
 UE2  C19  H26  single    0.970  0.020  1.090
 UE2  C25  H27  single    0.930  0.020  1.080
 UE2  C29  H28  single    0.970  0.020  1.090
 UE2  C29  H29  single    0.970  0.020  1.090
 UE2  C29  H30  single    0.970  0.020  1.090
 UE2  C30  H31  single    0.930  0.020  1.080
 UE2  C33  H32  single    0.970  0.020  1.090
 UE2  C33  H33  single    0.970  0.020  1.090
 UE2  C34  H34  single    0.970  0.020  1.090
 UE2  C34  H35  single    0.970  0.020  1.090
 UE2  N15  H37  single    0.860  0.020  1.020
 UE2  N28  H38  single    0.860  0.020  1.020
 UE2  O31  H39  single    0.850  0.020  0.980

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
 UE2  H1   C10  C09  118.54  3.000
 UE2  H1   C10  C13  120.88  3.000
 UE2  C09  C10  C13  120.54  3.000
 UE2  C14  C13  C12  118.71  3.000
 UE2  C14  C13  C10  122.45  3.000
 UE2  C12  C13  C10  118.77  3.000
 UE2  O31  C17  C18  106.96  3.000
 UE2  O31  C17  C16  107.41  3.000
 UE2  C18  C17  C16  112.41  3.000
 UE2  O31  C17  C21  110.36  3.000
 UE2  C16  C17  C21  110.71  3.000
 UE2  C18  C17  C21  108.92  3.000
 UE2  H3   C20  H2   106.22  3.000
 UE2  H3   C20  N22  111.11  3.000
 UE2  H2   C20  N22  107.56  3.000
 UE2  H3   C20  C19  111.60  3.000
 UE2  H2   C20  C19  109.74  3.000
 UE2  N22  C20  C19  110.43  3.000
 UE2  H5   C21  H4   107.44  3.000
 UE2  H5   C21  N22  110.23  3.000
 UE2  H4   C21  N22  107.74  3.000
 UE2  H5   C21  C17  111.14  3.000
 UE2  H4   C21  C17  109.52  3.000
 UE2  N22  C21  C17  110.65  3.000
 UE2  C34  C02  C04  107.73  3.000
 UE2  C04  C02  C03  110.64  3.000
 UE2  C34  C02  C03  110.94  3.000
 UE2  C04  C02  C01  109.58  3.000
 UE2  C03  C02  C01  108.45  3.000
 UE2  C34  C02  C01  109.49  3.000
 UE2  H11  C03  H10  107.32  3.000
 UE2  H11  C03  H9   107.61  3.000
 UE2  H10  C03  H9   107.20  3.000
 UE2  H11  C03  C02  110.67  3.000
 UE2  H10  C03  C02  113.29  3.000
 UE2  H9   C03  C02  110.51  3.000
 UE2  H13  C04  H12  106.65  3.000
 UE2  H13  C04  C05  109.30  3.000
 UE2  H12  C04  C05  108.34  3.000
 UE2  H13  C04  C02  110.11  3.000
 UE2  H12  C04  C02  109.18  3.000
 UE2  C05  C04  C02  113.05  3.000
 UE2  H15  C05  H14  106.12  3.000
 UE2  H15  C05  N06  110.95  3.000
 UE2  H14  C05  N06  108.92  3.000
 UE2  H15  C05  C04  110.56  3.000
 UE2  H14  C05  C04  109.05  3.000
 UE2  N06  C05  C04  111.09  3.000
 UE2  H17  C07  H16  106.19  3.000
 UE2  H17  C07  N06  112.09  3.000
 UE2  H16  C07  N06  107.99  3.000
 UE2  H17  C07  C08  109.54  3.000
 UE2  H16  C07  C08  108.82  3.000
 UE2  N06  C07  C08  111.98  3.000
 UE2  C11  C08  C09  118.52  3.000
 UE2  C09  C08  C07  120.13  3.000
 UE2  C11  C08  C07  121.35  3.000
 UE2  H18  C09  C08  119.52  3.000
 UE2  H18  C09  C10  119.67  3.000
 UE2  C08  C09  C10  120.80  3.000
 UE2  H19  C11  C12  119.49  3.000
 UE2  H19  C11  C08  119.57  3.000
 UE2  C12  C11  C08  120.94  3.000
 UE2  H20  C12  C11  119.69  3.000
 UE2  H20  C12  C13  119.89  3.000
 UE2  C11  C12  C13  120.42  3.000
 UE2  O32  C14  N15  123.28  3.000
 UE2  N15  C14  C13  115.70  3.000
 UE2  O32  C14  C13  121.03  3.000
 UE2  H24  C18  H23  106.67  3.000
 UE2  H24  C18  C19  108.86  3.000
 UE2  H23  C18  C19  110.46  3.000
 UE2  H24  C18  C17  108.73  3.000
 UE2  H23  C18  C17  109.77  3.000
 UE2  C19  C18  C17  112.18  3.000
 UE2  H26  C19  H25  106.73  3.000
 UE2  H26  C19  C18  109.72  3.000
 UE2  H25  C19  C18  110.70  3.000
 UE2  H26  C19  C20  109.37  3.000
 UE2  H25  C19  C20  109.56  3.000
 UE2  C18  C19  C20  110.68  3.000
 UE2  N24  C23  N22  116.80  3.000
 UE2  N24  C23  C30  120.23  3.000
 UE2  N22  C23  C30  122.93  3.000
 UE2  H27  C25  N26  115.92  3.000
 UE2  H27  C25  N24  115.61  3.000
 UE2  N26  C25  N24  128.47  3.000
 UE2  N28  C27  N26  116.03  3.000
 UE2  N26  C27  C30  121.72  3.000
 UE2  N28  C27  C30  122.25  3.000
 UE2  H30  C29  H29  108.00  3.000
 UE2  H30  C29  H28  107.96  3.000
 UE2  H29  C29  H28  108.00  3.000
 UE2  H30  C29  N28  112.04  3.000
 UE2  H29  C29  N28  112.07  3.000
 UE2  H28  C29  N28  108.61  3.000
 UE2  H31  C30  C27  120.22  3.000
 UE2  H31  C30  C23  122.39  3.000
 UE2  C27  C30  C23  117.39  3.000
 UE2  H33  C33  H32  106.22  3.000
 UE2  H33  C33  N06  111.55  3.000
 UE2  H32  C33  N06  108.48  3.000
 UE2  H33  C33  C34  110.19  3.000
 UE2  H32  C33  C34  109.25  3.000
 UE2  N06  C33  C34  111.00  3.000
 UE2  H35  C34  H34  106.63  3.000
 UE2  H35  C34  C33  108.43  3.000
 UE2  H34  C34  C33  109.33  3.000
 UE2  H35  C34  C02  108.94  3.000
 UE2  H34  C34  C02  110.12  3.000
 UE2  C33  C34  C02  113.17  3.000
 UE2  C33  N06  C07  111.49  3.000
 UE2  C07  N06  C05  111.58  3.000
 UE2  C33  N06  C05  111.20  3.000
 UE2  H37  N15  C16  117.09  3.000
 UE2  H37  N15  C14  118.63  3.000
 UE2  C16  N15  C14  124.24  3.000
 UE2  C23  N22  C21  120.46  3.000
 UE2  C21  N22  C20  111.47  3.000
 UE2  C23  N22  C20  121.96  3.000
 UE2  C25  N24  C23  116.79  3.000
 UE2  C27  N26  C25  115.40  3.000
 UE2  H38  N28  C29  118.99  3.000
 UE2  H38  N28  C27  116.60  3.000
 UE2  C29  N28  C27  124.40  3.000
 UE2  H39  O31  C17  108.86  3.000
 UE2  H8   C01  H7   107.85  3.000
 UE2  H8   C01  H6   107.80  3.000
 UE2  H7   C01  H6   107.66  3.000
 UE2  H8   C01  C02  111.21  3.000
 UE2  H7   C01  C02  111.08  3.000
 UE2  H6   C01  C02  111.08  3.000
 UE2  H22  C16  H21  107.16  3.000
 UE2  H22  C16  N15  107.73  3.000
 UE2  H21  C16  N15  109.04  3.000
 UE2  H22  C16  C17  108.30  3.000
 UE2  H21  C16  C17  108.70  3.000
 UE2  N15  C16  C17  115.59  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
 UE2  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UE2  CONST_02  C11  C12  C13  C10     0.00   0.0  0
 UE2  CONST_03  C08  C11  C12  C13     0.00   0.0  0
 UE2  CONST_04  C08  C09  C10  C13     0.00   0.0  0
 UE2  CONST_05  C12  C11  C08  C09     0.00   0.0  0
 UE2  CONST_06  C12  C13  C10  C09     0.00   0.0  0
 UE2  CONST_07  N26  C27  C30  C23     0.00   0.0  0
 UE2  CONST_08  N26  C25  N24  C23     0.00   0.0  0
 UE2  CONST_09  C30  C27  N26  C25     0.00   0.0  0
 UE2  CONST_10  C30  C23  N24  C25     0.00   0.0  0
 UE2  CONST_11  N24  C23  C30  C27     0.00   0.0  0
 UE2  CONST_12  N24  C25  N26  C27     0.00   0.0  0
 UE2  CONST_13  N22  C23  N24  C25   180.00   0.0  0
 UE2  CONST_14  N22  C23  C30  C27   180.00   0.0  0
 UE2  CONST_15  C07  C08  C09  C10   180.00   0.0  0
 UE2  CONST_16  C12  C11  C08  C07   180.00   0.0  0
 UE2  CONST_17  C14  C13  C10  C09   180.00   0.0  0
 UE2  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 UE2  CONST_19  N28  C27  C30  C23   180.00   0.0  0
 UE2  CONST_20  N28  C27  N26  C25   180.00   0.0  0
 UE2  CONST_21  H20  C12  C13  C10   180.00   0.0  0
 UE2  CONST_22  H19  C11  C12  C13   180.00   0.0  0
 UE2  CONST_23  H18  C09  C10  C13   180.00   0.0  0
 UE2  CONST_24  H20  C12  C11  C08   180.00   0.0  0
 UE2  CONST_25  H1   C10  C09  C08   180.00   0.0  0
 UE2  CONST_26  H19  C11  C08  C09   180.00   0.0  0
 UE2  CONST_27  H18  C09  C08  C11   180.00   0.0  0
 UE2  CONST_28  H1   C10  C13  C12   180.00   0.0  0
 UE2  CONST_29  H27  C25  N24  C23   180.00   0.0  0
 UE2  CONST_30  H27  C25  N26  C27   180.00   0.0  0
 UE2  CONST_31  H31  C30  C23  N22     0.00   0.0  0
 UE2  CONST_32  H31  C30  C23  N24   180.00   0.0  0
 UE2  CONST_33  H31  C30  C27  N26   180.00   0.0  0
 UE2  CONST_34  C30  C27  N28  C29     0.00   0.0  0
 UE2  CONST_35  N26  C27  N28  C29   180.00   0.0  0
 UE2  CONST_36  H38  N28  C27  C30   180.00   0.0  0
 UE2  CONST_37  H38  N28  C27  N26     0.00   0.0  0
 UE2  CONST_38  C16  N15  C14  C13   180.00   0.0  0
 UE2  CONST_39  H37  N15  C14  C13     0.00   0.0  0
 UE2  CONST_40  O32  C14  N15  C16     0.00   0.0  0
 UE2  CONST_41  H37  N15  C14  O32   180.00   0.0  0
 UE2  Var_01    C20  C19  C18  C17    51.36  30.0  1
 UE2  Var_02    C20  N22  C21  C17   -63.14  30.0  1
 UE2  Var_03    C23  N22  C21  C17    89.89  30.0  1
 UE2  Var_04    C30  C23  N22  C20   -18.28  30.0  2
 UE2  Var_05    N24  C23  N22  C20   163.73  30.0  2
 UE2  Var_06    C19  C20  N22  C21    61.42  30.0  1
 UE2  Var_07    C30  C23  N22  C21  -168.44  30.0  2
 UE2  Var_08    N24  C23  N22  C21    13.57  30.0  2
 UE2  Var_09    N06  C33  C34  C02    56.13  30.0  1
 UE2  Var_10    N06  C05  C04  C02   -56.31  30.0  1
 UE2  Var_11    C33  N06  C05  C04    59.26  30.0  1
 UE2  Var_12    C33  C34  C02  C04   -50.74  30.0  1
 UE2  Var_13    C34  C33  N06  C05   -59.10  30.0  1
 UE2  Var_14    C34  C02  C04  C05    50.78  30.0  1
 UE2  Var_15    N22  C20  C19  C18   -54.68  30.0  1
 UE2  Var_16    C23  N22  C20  C19   -91.14  30.0  1
 UE2  Var_17    C33  C34  C02  C01  -169.84  30.0  1
 UE2  Var_18    C05  C04  C02  C01   169.82  30.0  1
 UE2  Var_19    C33  C34  C02  C03    70.49  30.0  1
 UE2  Var_20    C05  C04  C02  C03   -70.65  30.0  1
 UE2  Var_21    C07  N06  C05  C04  -175.56  30.0  1
 UE2  Var_22    C08  C07  N06  C05    68.05  30.0  1
 UE2  Var_23    C34  C33  N06  C07   175.68  30.0  1
 UE2  Var_24    C33  N06  C07  C08  -166.94  30.0  3
 UE2  Var_25    N06  C07  C08  C09    53.07  30.0  3
 UE2  Var_26    N06  C07  C08  C11  -126.48  30.0  3
 UE2  Var_27    H25  C19  C18  C17   -70.32  30.0  1
 UE2  Var_28    H26  C19  C18  C17   172.15  30.0  1
 UE2  Var_29    H23  C18  C19  C20   174.17  30.0  1
 UE2  Var_30    H24  C18  C19  C20   -69.01  30.0  1
 UE2  Var_31    H4   C21  N22  C20    56.57  30.0  1
 UE2  Var_32    H5   C21  N22  C20   173.52  30.0  1
 UE2  Var_33    H2   C20  N22  C21   -58.32  30.0  1
 UE2  Var_34    H3   C20  N22  C21  -174.19  30.0  1
 UE2  Var_35    H32  C33  C34  C02   175.71  30.0  1
 UE2  Var_36    H33  C33  C34  C02   -67.96  30.0  1
 UE2  Var_37    H14  C05  C04  C02  -176.36  30.0  1
 UE2  Var_38    H15  C05  C04  C02    67.33  30.0  1
 UE2  Var_39    H34  C34  C02  C04  -173.43  30.0  1
 UE2  Var_40    H35  C34  C02  C04    69.96  30.0  1
 UE2  Var_41    H32  C33  N06  C05  -179.14  30.0  1
 UE2  Var_42    H33  C33  N06  C05    64.21  30.0  1
 UE2  Var_43    H2   C20  C19  C18    63.73  30.0  1
 UE2  Var_44    H3   C20  C19  C18  -178.80  30.0  1
 UE2  Var_45    H2   C20  N22  C23   149.13  30.0  1
 UE2  Var_46    H3   C20  N22  C23    33.26  30.0  1
 UE2  Var_47    H4   C21  N22  C23  -150.41  30.0  1
 UE2  Var_48    H5   C21  N22  C23   -33.46  30.0  1
 UE2  Var_49    H14  C05  N06  C33   179.40  30.0  1
 UE2  Var_50    H15  C05  N06  C33   -64.15  30.0  1
 UE2  Var_51    H12  C04  C02  C34   -69.89  30.0  1
 UE2  Var_52    H13  C04  C02  C34   173.34  30.0  1
 UE2  Var_53    H34  C34  C33  N06   179.27  30.0  1
 UE2  Var_54    H35  C34  C33  N06   -64.85  30.0  1
 UE2  Var_55    H12  C04  C05  N06    64.83  30.0  1
 UE2  Var_56    H13  C04  C05  N06  -179.32  30.0  1
 UE2  Var_57    H25  C19  C20  N22    67.66  30.0  1
 UE2  Var_58    H26  C19  C20  N22  -175.68  30.0  1
 UE2  Var_59    O32  C14  C13  C10  -147.63  30.0  2
 UE2  Var_60    N15  C14  C13  C10    32.23  30.0  2
 UE2  Var_61    O32  C14  C13  C12    29.37  30.0  2
 UE2  Var_62    N15  C14  C13  C12  -150.77  30.0  2
 UE2  Var_63    H34  C34  C02  C01    67.46  30.0  1
 UE2  Var_64    H35  C34  C02  C01   -49.15  30.0  1
 UE2  Var_65    H12  C04  C02  C01    49.15  30.0  1
 UE2  Var_66    H13  C04  C02  C01   -67.62  30.0  1
 UE2  Var_67    H34  C34  C02  C03   -52.20  30.0  1
 UE2  Var_68    H35  C34  C02  C03  -168.81  30.0  1
 UE2  Var_69    H12  C04  C02  C03   168.68  30.0  1
 UE2  Var_70    H13  C04  C02  C03    51.91  30.0  1
 UE2  Var_71    H9   C03  C02  C04   -60.70  30.0  3
 UE2  Var_72    H10  C03  C02  C04    59.61  30.0  3
 UE2  Var_73    H11  C03  C02  C04  -179.81  30.0  3
 UE2  Var_74    H6   C01  C02  C04    60.70  30.0  3
 UE2  Var_75    H7   C01  C02  C04  -179.50  30.0  3
 UE2  Var_76    H8   C01  C02  C04   -59.37  30.0  3
 UE2  Var_77    H16  C07  N06  C05  -172.16  30.0  1
 UE2  Var_78    H17  C07  N06  C05   -55.52  30.0  1
 UE2  Var_79    H32  C33  N06  C07    55.64  30.0  1
 UE2  Var_80    H33  C33  N06  C07   -61.02  30.0  1
 UE2  Var_81    H14  C05  N06  C07   -55.43  30.0  1
 UE2  Var_82    H15  C05  N06  C07    61.02  30.0  1
 UE2  Var_83    H16  C07  C08  C09   -66.24  30.0  3
 UE2  Var_84    H17  C07  C08  C09   178.07  30.0  3
 UE2  Var_85    H16  C07  C08  C11   114.22  30.0  3
 UE2  Var_86    H17  C07  C08  C11    -1.47  30.0  3
 UE2  Var_87    H16  C07  N06  C33   -47.15  30.0  1
 UE2  Var_88    H17  C07  N06  C33    69.49  30.0  1
 UE2  Var_89    H9   C03  C02  C34   179.79  30.0  3
 UE2  Var_90    H10  C03  C02  C34   -59.90  30.0  3
 UE2  Var_91    H11  C03  C02  C34    60.68  30.0  3
 UE2  Var_92    H6   C01  C02  C34   178.66  30.0  3
 UE2  Var_93    H7   C01  C02  C34   -61.54  30.0  3
 UE2  Var_94    H8   C01  C02  C34    58.59  30.0  3
 UE2  Var_95    C14  N15  C16  C17  -101.18  30.0  2
 UE2  Var_96    H37  N15  C16  C17    81.22  30.0  2
 UE2  Var_97    H9   C03  C02  C01    59.51  30.0  3
 UE2  Var_98    H10  C03  C02  C01   179.82  30.0  3
 UE2  Var_99    H11  C03  C02  C01   -59.60  30.0  3
 UE2  Var_100   H6   C01  C02  C03   -60.16  30.0  3
 UE2  Var_101   H7   C01  C02  C03    59.64  30.0  3
 UE2  Var_102   H8   C01  C02  C03   179.77  30.0  3
 UE2  Var_103   H28  C29  N28  C27  -179.31  30.0  3
 UE2  Var_104   H29  C29  N28  C27   -60.08  30.0  3
 UE2  Var_105   H30  C29  N28  C27    61.52  30.0  3
 UE2  Var_106   H21  C16  N15  C14    21.60  30.0  3
 UE2  Var_107   H22  C16  N15  C14   137.58  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
 UE2  chir_01  C17  C21  C18  O31  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
 UE2  plan-1  C10  0.020
 UE2  plan-1  C13  0.020
 UE2  plan-1  C07  0.020
 UE2  plan-1  C08  0.020
 UE2  plan-1  C09  0.020
 UE2  plan-1  C11  0.020
 UE2  plan-1  C12  0.020
 UE2  plan-1  C14  0.020
 UE2  plan-1  H1   0.020
 UE2  plan-1  H18  0.020
 UE2  plan-1  H19  0.020
 UE2  plan-1  H20  0.020
 UE2  plan-2  C23  0.020
 UE2  plan-2  C25  0.020
 UE2  plan-2  C27  0.020
 UE2  plan-2  C30  0.020
 UE2  plan-2  N22  0.020
 UE2  plan-2  N24  0.020
 UE2  plan-2  N26  0.020
 UE2  plan-2  N28  0.020
 UE2  plan-2  H27  0.020
 UE2  plan-2  H31  0.020
 UE2  plan-3  C27  0.020
 UE2  plan-3  C29  0.020
 UE2  plan-3  N28  0.020
 UE2  plan-3  H38  0.020
 UE2  plan-4  C13  0.020
 UE2  plan-4  C14  0.020
 UE2  plan-4  N15  0.020
 UE2  plan-4  O32  0.020
 UE2  plan-4  H37  0.020
 UE2  plan-4  C16  0.020

