# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 02:02:35 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: (3~{R})-3-[[[6-[(4,4-dimethylpiperidin-1-yl)methyl]naphthalen-1-yl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2
#
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
 UEZ  UEZ  "(R)-1-(6-(benzylamino)pyrimidin-4-yl)-3-(((6-((4,4-dimethylpiperidin-1-yl)methyl)naphthalen-1-yl)amino)methyl)piperidin-3-ol"
  ligand  86  42  .  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_UEZ
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
 UEZ  C10  C  CR16  0  -0.299  -43.4659  31.3296  23.6827
 UEZ  C15  C  CR6   0   0.222  -43.3351  36.1491  25.5328
 UEZ  C17  C  C     0  -0.428  -43.5796  37.8072  23.6196
 UEZ  C21  C  CR6   0   0.555  -40.7677  38.1248  25.1750
 UEZ  C28  C  CR6   0   0.083  -41.7678  42.2692  23.8623
 UEZ  C02  C  CT    0  -0.100  -42.9432  24.6635  23.2644
 UEZ  C03  C  CH3   0  -0.637  -41.9597  23.8774  24.1280
 UEZ  C04  C  CH2   0  -0.402  -43.5556  25.8020  24.0895
 UEZ  C05  C  CH2   0  -0.282  -44.3514  26.7880  23.2489
 UEZ  C07  C  CH2   0  -0.327  -44.2291  28.3725  21.4459
 UEZ  C08  C  CR6   0   0.103  -44.4234  29.6174  22.2686
 UEZ  C09  C  CR16  0  -0.279  -43.3232  30.1859  22.9470
 UEZ  C11  C  CR66  0   0.012  -44.7146  31.9874  23.7986
 UEZ  C12  C  CR6   0   0.364  -44.8968  33.1871  24.5728
 UEZ  C14  C  CH2   0  -0.334  -43.8670  34.8390  26.1449
 UEZ  C16  C  C     0  -0.448  -44.1927  36.6191  24.3584
 UEZ  C18  C  C     0  -0.350  -42.1388  37.4868  23.2458
 UEZ  C19  C  C     0  -0.354  -41.8815  35.9556  25.0713
 UEZ  C23  C  CR16  0   0.051  -39.6770  38.7089  27.0755
 UEZ  C25  C  CR6   0   0.524  -39.9602  40.3396  25.5484
 UEZ  C27  C  CH2   0  -0.368  -40.2597  42.2261  23.9898
 UEZ  C29  C  CR16  0  -0.298  -42.3738  41.9855  22.6428
 UEZ  C30  C  CR16  0  -0.241  -43.7560  42.0254  22.5092
 UEZ  C31  C  CR16  0  -0.267  -44.5503  42.3488  23.6005
 UEZ  C32  C  CR16  0  -0.240  -43.9525  42.6349  24.8221
 UEZ  C33  C  CR16  0  -0.281  -42.5712  42.5959  24.9510
 UEZ  C34  C  CR16  0  -0.501  -40.6043  39.4326  24.7084
 UEZ  C36  C  CR16  0  -0.376  -46.1484  33.7817  24.5752
 UEZ  C37  C  CR16  0  -0.245  -47.2251  33.2165  23.8741
 UEZ  C38  C  CR16  0  -0.364  -47.0845  32.0619  23.1552
 UEZ  C39  C  CR66  0   0.131  -45.8206  31.4316  23.1030
 UEZ  C40  C  CR16  0  -0.396  -45.6376  30.2414  22.3573
 UEZ  C41  C  CH2   0  -0.284  -43.0414  26.2895  21.3037
 UEZ  C42  C  CH2   0  -0.404  -42.1969  25.2920  22.0811
 UEZ  N06  N  NT    0  -0.414  -43.5367  27.3357  22.1792
 UEZ  N13  N  NH1   0  -0.710  -43.8351  33.7025  25.2615
 UEZ  N20  N  NR6   0  -0.470  -41.3727  37.1557  24.4357
 UEZ  N22  N  N     0  -0.500  -40.2889  37.7690  26.3822
 UEZ  N24  N  N     0  -0.484  -39.4812  39.9707  26.7516
 UEZ  N26  N  NH1   0  -0.653  -39.7850  41.6333  25.2122
 UEZ  O35  O  OH1   0  -0.668  -43.4062  37.1627  26.5176
 UEZ  H1   H  HCR6  0   0.238  -42.5799  31.7231  24.1639
 UEZ  H2   H  H     0   0.229  -43.6086  38.7105  24.2345
 UEZ  H3   H  H     0   0.237  -44.1558  38.0217  22.7170
 UEZ  H4   H  HCH3  0   0.221  -44.5611  23.2583  23.6151
 UEZ  H5   H  HCH3  0   0.227  -44.7758  24.1965  22.1432
 UEZ  H6   H  HCH3  0   0.221  -43.5947  22.8956  22.1843
 UEZ  H7   H  HCH3  0   0.220  -42.4636  23.4231  24.9844
 UEZ  H8   H  HCH3  0   0.220  -41.4893  23.0747  23.5555
 UEZ  H9   H  HCH3  0   0.219  -41.1661  24.5217  24.5131
 UEZ  H10  H  HCH2  0   0.216  -42.7529  26.3486  24.5958
 UEZ  H11  H  HCH2  0   0.222  -44.1989  25.3923  24.8739
 UEZ  H12  H  HCH2  0   0.237  -44.6913  27.6065  23.8876
 UEZ  H13  H  HCH2  0   0.190  -45.2633  26.3085  22.8511
 UEZ  H14  H  HCH2  0   0.247  -43.6213  28.6274  20.5715
 UEZ  H15  H  HCH2  0   0.210  -45.2032  28.0330  21.0543
 UEZ  H16  H  HCR6  0   0.243  -42.3552  29.7056  22.8827
 UEZ  H17  H  HCH2  0   0.253  -44.8770  35.0101  26.5252
 UEZ  H18  H  HCH2  0   0.257  -43.2524  34.5974  27.0181
 UEZ  H19  H  H     0   0.241  -45.1969  36.8633  24.7160
 UEZ  H20  H  H     0   0.237  -44.3047  35.7929  23.6507
 UEZ  H21  H  H     0   0.253  -42.1155  36.6108  22.5914
 UEZ  H22  H  H     0   0.264  -41.6701  38.2936  22.6870
 UEZ  H23  H  H     0   0.252  -41.8300  35.1409  24.3448
 UEZ  H24  H  H     0   0.269  -41.2463  35.6777  25.9120
 UEZ  H25  H  HCR6  0   0.241  -39.2888  38.4029  28.0434
 UEZ  H26  H  HCH2  0   0.254  -39.8406  41.7058  23.1226
 UEZ  H27  H  HCH2  0   0.285  -39.8610  43.2407  23.9559
 UEZ  H28  H  HCR6  0   0.252  -41.7606  41.7191  21.7890
 UEZ  H29  H  HCR6  0   0.253  -44.2112  41.7956  21.5543
 UEZ  H30  H  HCR6  0   0.253  -45.6279  42.3748  23.5018
 UEZ  H31  H  HCR6  0   0.253  -44.5646  42.8875  25.6784
 UEZ  H32  H  HCR6  0   0.247  -42.1175  42.8124  25.9108
 UEZ  H33  H  HCR6  0   0.275  -40.9911  39.7489  23.7548
 UEZ  H34  H  HCR6  0   0.256  -46.3175  34.7004  25.1188
 UEZ  H35  H  HCR6  0   0.246  -48.1847  33.7168  23.9140
 UEZ  H36  H  HCR6  0   0.238  -47.9196  31.6285  22.6195
 UEZ  H37  H  HCR6  0   0.242  -46.4972  29.8223  21.8447
 UEZ  H38  H  HCH2  0   0.233  -42.4265  26.7505  20.5260
 UEZ  H39  H  HCH2  0   0.189  -43.8645  25.7725  20.7809
 UEZ  H40  H  HCH2  0   0.222  -41.8404  24.5101  21.4041
 UEZ  H41  H  HCH2  0   0.217  -41.3100  25.8144  22.4553
 UEZ  H43  H  HNH1  0   0.396  -43.0281  33.1152  25.3624
 UEZ  H44  H  HNH1  0   0.390  -39.3330  42.2183  25.8945
 UEZ  H45  H  HOH1  0   0.443  -42.7195  37.0061  27.1761
 UEZ  C01  C  CH3   0  -0.648  -44.0316  23.7064  22.7715

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
 UEZ  C41  C42  single    1.521  0.020  1.521
 UEZ  C41  N06  single    1.451  0.020  1.451
 UEZ  C07  N06  single    1.446  0.020  1.446
 UEZ  C07  C08  single    1.505  0.020  1.505
 UEZ  C30  C29  aromatic  1.389  0.020  1.389
 UEZ  C30  C31  aromatic  1.388  0.020  1.388
 UEZ  C29  C28  aromatic  1.391  0.020  1.391
 UEZ  C42  C02  single    1.534  0.020  1.534
 UEZ  N06  C05  single    1.452  0.020  1.452
 UEZ  C01  C02  single    1.531  0.020  1.531
 UEZ  C08  C40  aromatic  1.368  0.020  1.368
 UEZ  C08  C09  aromatic  1.412  0.020  1.412
 UEZ  C40  C39  aromatic  1.416  0.020  1.416
 UEZ  C31  C32  aromatic  1.390  0.020  1.390
 UEZ  C05  C04  single    1.521  0.020  1.521
 UEZ  C28  C27  single    1.514  0.020  1.514
 UEZ  C28  C33  aromatic  1.392  0.020  1.392
 UEZ  C02  C04  single    1.534  0.020  1.534
 UEZ  C02  C03  single    1.527  0.020  1.527
 UEZ  C27  N26  single    1.439  0.020  1.439
 UEZ  C09  C10  aromatic  1.367  0.020  1.367
 UEZ  C39  C38  aromatic  1.413  0.020  1.413
 UEZ  C39  C11  aromatic  1.420  0.020  1.420
 UEZ  C38  C37  aromatic  1.367  0.020  1.367
 UEZ  C32  C33  aromatic  1.388  0.020  1.388
 UEZ  C18  C17  single    1.523  0.020  1.523
 UEZ  C18  N20  single    1.453  0.020  1.453
 UEZ  C10  C11  aromatic  1.416  0.020  1.416
 UEZ  C11  C12  aromatic  1.439  0.020  1.439
 UEZ  C37  C36  aromatic  1.404  0.020  1.404
 UEZ  N26  C25  single    1.348  0.020  1.348
 UEZ  C17  C16  single    1.528  0.020  1.528
 UEZ  C34  C25  aromatic  1.394  0.020  1.394
 UEZ  C34  C21  aromatic  1.398  0.020  1.398
 UEZ  C16  C15  single    1.528  0.020  1.528
 UEZ  C12  C36  aromatic  1.386  0.020  1.386
 UEZ  C12  N13  single    1.367  0.020  1.367
 UEZ  N20  C21  single    1.361  0.020  1.361
 UEZ  N20  C19  single    1.450  0.020  1.450
 UEZ  C25  N24  aromatic  1.347  0.020  1.347
 UEZ  C21  N22  aromatic  1.347  0.020  1.347
 UEZ  C19  C15  single    1.537  0.020  1.537
 UEZ  N13  C14  single    1.440  0.020  1.440
 UEZ  C15  C14  single    1.541  0.020  1.541
 UEZ  C15  O35  single    1.415  0.020  1.415
 UEZ  N24  C23  aromatic  1.317  0.020  1.317
 UEZ  N22  C23  aromatic  1.319  0.020  1.319
 UEZ  C10  H1   single    0.930  0.020  1.080
 UEZ  C17  H2   single    0.970  0.020  1.090
 UEZ  C17  H3   single    0.970  0.020  1.090
 UEZ  C01  H4   single    0.970  0.020  1.090
 UEZ  C01  H5   single    0.970  0.020  1.090
 UEZ  C01  H6   single    0.970  0.020  1.090
 UEZ  C03  H7   single    0.970  0.020  1.090
 UEZ  C03  H8   single    0.970  0.020  1.090
 UEZ  C03  H9   single    0.970  0.020  1.090
 UEZ  C04  H10  single    0.970  0.020  1.090
 UEZ  C04  H11  single    0.970  0.020  1.090
 UEZ  C05  H12  single    0.970  0.020  1.090
 UEZ  C05  H13  single    0.970  0.020  1.090
 UEZ  C07  H14  single    0.970  0.020  1.090
 UEZ  C07  H15  single    0.970  0.020  1.090
 UEZ  C09  H16  single    0.930  0.020  1.080
 UEZ  C14  H17  single    0.970  0.020  1.090
 UEZ  C14  H18  single    0.970  0.020  1.090
 UEZ  C16  H19  single    0.970  0.020  1.090
 UEZ  C16  H20  single    0.970  0.020  1.090
 UEZ  C18  H21  single    0.970  0.020  1.090
 UEZ  C18  H22  single    0.970  0.020  1.090
 UEZ  C19  H23  single    0.970  0.020  1.090
 UEZ  C19  H24  single    0.970  0.020  1.090
 UEZ  C23  H25  single    0.930  0.020  1.080
 UEZ  C27  H26  single    0.970  0.020  1.090
 UEZ  C27  H27  single    0.970  0.020  1.090
 UEZ  C29  H28  single    0.930  0.020  1.080
 UEZ  C30  H29  single    0.930  0.020  1.080
 UEZ  C31  H30  single    0.930  0.020  1.080
 UEZ  C32  H31  single    0.930  0.020  1.080
 UEZ  C33  H32  single    0.930  0.020  1.080
 UEZ  C34  H33  single    0.930  0.020  1.080
 UEZ  C36  H34  single    0.930  0.020  1.080
 UEZ  C37  H35  single    0.930  0.020  1.080
 UEZ  C38  H36  single    0.930  0.020  1.080
 UEZ  C40  H37  single    0.930  0.020  1.080
 UEZ  C41  H38  single    0.970  0.020  1.090
 UEZ  C41  H39  single    0.970  0.020  1.090
 UEZ  C42  H40  single    0.970  0.020  1.090
 UEZ  C42  H41  single    0.970  0.020  1.090
 UEZ  N13  H43  single    0.860  0.020  1.020
 UEZ  N26  H44  single    0.860  0.020  1.020
 UEZ  O35  H45  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
 UEZ  H1   C10  C11  121.10  3.000
 UEZ  H1   C10  C09  117.25  3.000
 UEZ  C11  C10  C09  121.64  3.000
 UEZ  O35  C15  C19  110.28  3.000
 UEZ  O35  C15  C16  106.63  3.000
 UEZ  C19  C15  C16  109.79  3.000
 UEZ  O35  C15  C14  108.38  3.000
 UEZ  C19  C15  C14  109.80  3.000
 UEZ  C16  C15  C14  111.90  3.000
 UEZ  H3   C17  H2   106.77  3.000
 UEZ  H3   C17  C18  109.74  3.000
 UEZ  H2   C17  C18  109.70  3.000
 UEZ  H3   C17  C16  109.92  3.000
 UEZ  H2   C17  C16  111.10  3.000
 UEZ  C18  C17  C16  109.57  3.000
 UEZ  N22  C21  N20  117.19  3.000
 UEZ  N22  C21  C34  120.32  3.000
 UEZ  N20  C21  C34  122.47  3.000
 UEZ  C33  C28  C29  118.83  3.000
 UEZ  C33  C28  C27  121.05  3.000
 UEZ  C29  C28  C27  120.13  3.000
 UEZ  C42  C02  C04  107.77  3.000
 UEZ  C04  C02  C03  109.58  3.000
 UEZ  C42  C02  C03  109.51  3.000
 UEZ  C03  C02  C01  108.55  3.000
 UEZ  C04  C02  C01  110.69  3.000
 UEZ  C42  C02  C01  110.72  3.000
 UEZ  H9   C03  H8   107.77  3.000
 UEZ  H9   C03  H7   107.70  3.000
 UEZ  H8   C03  H7   107.69  3.000
 UEZ  H9   C03  C02  111.33  3.000
 UEZ  H8   C03  C02  111.06  3.000
 UEZ  H7   C03  C02  111.12  3.000
 UEZ  H11  C04  H10  106.64  3.000
 UEZ  H11  C04  C05  109.36  3.000
 UEZ  H10  C04  C05  108.39  3.000
 UEZ  H11  C04  C02  110.03  3.000
 UEZ  H10  C04  C02  109.06  3.000
 UEZ  C05  C04  C02  113.14  3.000
 UEZ  H13  C05  H12  106.20  3.000
 UEZ  H13  C05  N06  111.21  3.000
 UEZ  H12  C05  N06  108.83  3.000
 UEZ  H13  C05  C04  110.47  3.000
 UEZ  H12  C05  C04  108.99  3.000
 UEZ  N06  C05  C04  110.99  3.000
 UEZ  H15  C07  H14  106.15  3.000
 UEZ  H15  C07  N06  112.46  3.000
 UEZ  H14  C07  N06  107.82  3.000
 UEZ  H15  C07  C08  109.55  3.000
 UEZ  H14  C07  C08  108.41  3.000
 UEZ  N06  C07  C08  112.19  3.000
 UEZ  C40  C08  C09  118.47  3.000
 UEZ  C09  C08  C07  119.68  3.000
 UEZ  C40  C08  C07  121.83  3.000
 UEZ  H16  C09  C08  119.31  3.000
 UEZ  H16  C09  C10  119.77  3.000
 UEZ  C08  C09  C10  120.92  3.000
 UEZ  C39  C11  C12  119.42  3.000
 UEZ  C12  C11  C10  122.87  3.000
 UEZ  C39  C11  C10  117.71  3.000
 UEZ  N13  C12  C36  122.62  3.000
 UEZ  N13  C12  C11  119.15  3.000
 UEZ  C36  C12  C11  118.22  3.000
 UEZ  H18  C14  H17  106.01  3.000
 UEZ  H18  C14  N13  107.62  3.000
 UEZ  H17  C14  N13  110.96  3.000
 UEZ  H18  C14  C15  108.10  3.000
 UEZ  H17  C14  C15  108.92  3.000
 UEZ  N13  C14  C15  114.82  3.000
 UEZ  H20  C16  H19  106.64  3.000
 UEZ  H20  C16  C17  108.41  3.000
 UEZ  H19  C16  C17  110.67  3.000
 UEZ  H20  C16  C15  108.81  3.000
 UEZ  H19  C16  C15  109.43  3.000
 UEZ  C17  C16  C15  112.68  3.000
 UEZ  H22  C18  H21  106.12  3.000
 UEZ  H22  C18  N20  111.26  3.000
 UEZ  H21  C18  N20  107.23  3.000
 UEZ  H22  C18  C17  112.20  3.000
 UEZ  H21  C18  C17  109.61  3.000
 UEZ  N20  C18  C17  110.22  3.000
 UEZ  H24  C19  H23  107.17  3.000
 UEZ  H24  C19  N20  110.16  3.000
 UEZ  H23  C19  N20  108.00  3.000
 UEZ  H24  C19  C15  110.59  3.000
 UEZ  H23  C19  C15  109.76  3.000
 UEZ  N20  C19  C15  111.05  3.000
 UEZ  H25  C23  N24  115.82  3.000
 UEZ  H25  C23  N22  115.68  3.000
 UEZ  N24  C23  N22  128.50  3.000
 UEZ  N26  C25  N24  116.08  3.000
 UEZ  N24  C25  C34  121.63  3.000
 UEZ  N26  C25  C34  122.29  3.000
 UEZ  H27  C27  H26  106.11  3.000
 UEZ  H27  C27  N26  106.80  3.000
 UEZ  H26  C27  N26  110.54  3.000
 UEZ  H27  C27  C28  109.57  3.000
 UEZ  H26  C27  C28  109.16  3.000
 UEZ  N26  C27  C28  114.32  3.000
 UEZ  H28  C29  C30  119.60  3.000
 UEZ  H28  C29  C28  119.61  3.000
 UEZ  C30  C29  C28  120.79  3.000
 UEZ  H29  C30  C31  120.16  3.000
 UEZ  H29  C30  C29  119.80  3.000
 UEZ  C31  C30  C29  120.04  3.000
 UEZ  H30  C31  C32  120.23  3.000
 UEZ  H30  C31  C30  120.24  3.000
 UEZ  C32  C31  C30  119.53  3.000
 UEZ  H31  C32  C33  119.73  3.000
 UEZ  H31  C32  C31  120.01  3.000
 UEZ  C33  C32  C31  120.27  3.000
 UEZ  H32  C33  C32  119.57  3.000
 UEZ  H32  C33  C28  119.87  3.000
 UEZ  C32  C33  C28  120.56  3.000
 UEZ  H33  C34  C25  120.57  3.000
 UEZ  H33  C34  C21  121.90  3.000
 UEZ  C25  C34  C21  117.49  3.000
 UEZ  H34  C36  C37  118.26  3.000
 UEZ  H34  C36  C12  120.46  3.000
 UEZ  C37  C36  C12  121.28  3.000
 UEZ  H35  C37  C38  120.04  3.000
 UEZ  H35  C37  C36  118.38  3.000
 UEZ  C38  C37  C36  121.58  3.000
 UEZ  H36  C38  C39  119.53  3.000
 UEZ  H36  C38  C37  121.26  3.000
 UEZ  C39  C38  C37  119.21  3.000
 UEZ  C40  C39  C38  120.65  3.000
 UEZ  C38  C39  C11  120.26  3.000
 UEZ  C40  C39  C11  119.09  3.000
 UEZ  H37  C40  C39  118.09  3.000
 UEZ  H37  C40  C08  119.76  3.000
 UEZ  C39  C40  C08  122.15  3.000
 UEZ  H39  C41  H38  106.26  3.000
 UEZ  H39  C41  N06  111.65  3.000
 UEZ  H38  C41  N06  108.49  3.000
 UEZ  H39  C41  C42  110.43  3.000
 UEZ  H38  C41  C42  109.14  3.000
 UEZ  N06  C41  C42  110.73  3.000
 UEZ  H41  C42  H40  106.76  3.000
 UEZ  H41  C42  C41  108.15  3.000
 UEZ  H40  C42  C41  109.48  3.000
 UEZ  H41  C42  C02  109.02  3.000
 UEZ  H40  C42  C02  110.07  3.000
 UEZ  C41  C42  C02  113.15  3.000
 UEZ  C41  N06  C07  111.98  3.000
 UEZ  C07  N06  C05  112.04  3.000
 UEZ  C41  N06  C05  111.35  3.000
 UEZ  H43  N13  C14  114.73  3.000
 UEZ  H43  N13  C12  117.05  3.000
 UEZ  C14  N13  C12  126.14  3.000
 UEZ  C19  N20  C18  111.25  3.000
 UEZ  C19  N20  C21  120.48  3.000
 UEZ  C18  N20  C21  121.12  3.000
 UEZ  C23  N22  C21  116.62  3.000
 UEZ  C25  N24  C23  115.42  3.000
 UEZ  H44  N26  C27  119.00  3.000
 UEZ  H44  N26  C25  116.57  3.000
 UEZ  C27  N26  C25  124.35  3.000
 UEZ  H45  O35  C15  108.85  3.000
 UEZ  H6   C01  H5   107.27  3.000
 UEZ  H6   C01  H4   107.74  3.000
 UEZ  H5   C01  H4   107.38  3.000
 UEZ  H6   C01  C02  110.65  3.000
 UEZ  H5   C01  C02  112.94  3.000
 UEZ  H4   C01  C02  110.64  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
 UEZ  CONST_01  C40  C08  C09  C10     0.00   0.0  0
 UEZ  CONST_02  C40  C39  C11  C10     0.00   0.0  0
 UEZ  CONST_03  C38  C39  C11  C10   180.00   0.0  0
 UEZ  CONST_04  C36  C12  C11  C10   180.00   0.0  0
 UEZ  CONST_05  N24  C25  C34  C21     0.00   0.0  0
 UEZ  CONST_06  N24  C23  N22  C21     0.00   0.0  0
 UEZ  CONST_07  C31  C30  C29  C28     0.00   0.0  0
 UEZ  CONST_08  C31  C32  C33  C28     0.00   0.0  0
 UEZ  CONST_09  C38  C39  C40  C08   180.00   0.0  0
 UEZ  CONST_10  C11  C39  C40  C08     0.00   0.0  0
 UEZ  CONST_11  C11  C10  C09  C08     0.00   0.0  0
 UEZ  CONST_12  C39  C40  C08  C09     0.00   0.0  0
 UEZ  CONST_13  C39  C11  C10  C09     0.00   0.0  0
 UEZ  CONST_14  C12  C11  C10  C09   180.00   0.0  0
 UEZ  CONST_15  C37  C38  C39  C11     0.00   0.0  0
 UEZ  CONST_16  C37  C36  C12  C11     0.00   0.0  0
 UEZ  CONST_17  C40  C39  C11  C12   180.00   0.0  0
 UEZ  CONST_18  C38  C39  C11  C12     0.00   0.0  0
 UEZ  CONST_19  C38  C37  C36  C12     0.00   0.0  0
 UEZ  CONST_20  C34  C25  N24  C23     0.00   0.0  0
 UEZ  CONST_21  C34  C21  N22  C23     0.00   0.0  0
 UEZ  CONST_22  N22  C21  C34  C25     0.00   0.0  0
 UEZ  CONST_23  N22  C23  N24  C25     0.00   0.0  0
 UEZ  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 UEZ  CONST_25  C32  C33  C28  C29     0.00   0.0  0
 UEZ  CONST_26  C33  C28  C29  C30     0.00   0.0  0
 UEZ  CONST_27  C33  C32  C31  C30     0.00   0.0  0
 UEZ  CONST_28  C39  C38  C37  C36     0.00   0.0  0
 UEZ  CONST_29  C39  C11  C12  C36     0.00   0.0  0
 UEZ  CONST_30  C40  C39  C38  C37   180.00   0.0  0
 UEZ  CONST_31  N20  C21  N22  C23   180.00   0.0  0
 UEZ  CONST_32  N20  C21  C34  C25   180.00   0.0  0
 UEZ  CONST_33  C07  C08  C09  C10   180.00   0.0  0
 UEZ  CONST_34  N13  C12  C11  C10     0.00   0.0  0
 UEZ  CONST_35  N26  C25  C34  C21   180.00   0.0  0
 UEZ  CONST_36  C39  C40  C08  C07   180.00   0.0  0
 UEZ  CONST_37  N26  C25  N24  C23   180.00   0.0  0
 UEZ  CONST_38  C30  C29  C28  C27   180.00   0.0  0
 UEZ  CONST_39  C32  C33  C28  C27   180.00   0.0  0
 UEZ  CONST_40  N13  C12  C36  C37   180.00   0.0  0
 UEZ  CONST_41  N13  C12  C11  C39   180.00   0.0  0
 UEZ  CONST_42  H25  C23  N22  C21   180.00   0.0  0
 UEZ  CONST_43  H29  C30  C29  C28   180.00   0.0  0
 UEZ  CONST_44  H31  C32  C33  C28   180.00   0.0  0
 UEZ  CONST_45  H1   C10  C09  C08   180.00   0.0  0
 UEZ  CONST_46  H37  C40  C08  C09   180.00   0.0  0
 UEZ  CONST_47  H37  C40  C39  C11   180.00   0.0  0
 UEZ  CONST_48  H36  C38  C39  C11   180.00   0.0  0
 UEZ  CONST_49  H16  C09  C10  C11   180.00   0.0  0
 UEZ  CONST_50  H34  C36  C12  C11   180.00   0.0  0
 UEZ  CONST_51  H1   C10  C11  C12     0.00   0.0  0
 UEZ  CONST_52  H35  C37  C36  C12   180.00   0.0  0
 UEZ  CONST_53  H25  C23  N24  C25   180.00   0.0  0
 UEZ  CONST_54  H30  C31  C30  C29   180.00   0.0  0
 UEZ  CONST_55  H32  C33  C28  C29   180.00   0.0  0
 UEZ  CONST_56  H31  C32  C31  C30   180.00   0.0  0
 UEZ  CONST_57  H28  C29  C30  C31   180.00   0.0  0
 UEZ  CONST_58  H32  C33  C32  C31   180.00   0.0  0
 UEZ  CONST_59  H29  C30  C31  C32   180.00   0.0  0
 UEZ  CONST_60  H28  C29  C28  C33   180.00   0.0  0
 UEZ  CONST_61  H30  C31  C32  C33   180.00   0.0  0
 UEZ  CONST_62  H36  C38  C37  C36   180.00   0.0  0
 UEZ  CONST_63  H37  C40  C39  C38     0.00   0.0  0
 UEZ  CONST_64  H34  C36  C37  C38   180.00   0.0  0
 UEZ  CONST_65  H35  C37  C38  C39   180.00   0.0  0
 UEZ  CONST_66  H1   C10  C11  C39   180.00   0.0  0
 UEZ  CONST_67  H16  C09  C08  C40   180.00   0.0  0
 UEZ  CONST_68  H36  C38  C39  C40     0.00   0.0  0
 UEZ  CONST_69  H33  C34  C21  N20     0.00   0.0  0
 UEZ  CONST_70  H33  C34  C21  N22   180.00   0.0  0
 UEZ  CONST_71  H33  C34  C25  N24   180.00   0.0  0
 UEZ  CONST_72  C14  N13  C12  C11   180.00   0.0  0
 UEZ  CONST_73  C36  C12  N13  C14     0.00   0.0  0
 UEZ  CONST_74  C34  C25  N26  C27     0.00   0.0  0
 UEZ  CONST_75  N24  C25  N26  C27   180.00   0.0  0
 UEZ  CONST_76  H43  N13  C12  C11     0.00   0.0  0
 UEZ  CONST_77  H44  N26  C25  C34   180.00   0.0  0
 UEZ  CONST_78  H43  N13  C12  C36   180.00   0.0  0
 UEZ  CONST_79  H44  N26  C25  N24     0.00   0.0  0
 UEZ  Var_01    C18  C17  C16  C15    51.92  30.0  1
 UEZ  Var_02    C18  N20  C19  C15   -61.77  30.0  1
 UEZ  Var_03    C21  N20  C19  C15    88.96  30.0  1
 UEZ  Var_04    C21  N20  C18  C17   -87.06  30.0  1
 UEZ  Var_05    C19  N20  C18  C17    63.46  30.0  1
 UEZ  Var_06    N06  C41  C42  C02    56.46  30.0  1
 UEZ  Var_07    N06  C05  C04  C02   -55.91  30.0  1
 UEZ  Var_08    C41  N06  C05  C04    59.38  30.0  1
 UEZ  Var_09    C41  C42  C02  C04   -50.78  30.0  1
 UEZ  Var_10    C42  C41  N06  C05   -59.56  30.0  1
 UEZ  Var_11    C42  C02  C04  C05    50.45  30.0  1
 UEZ  Var_12    N20  C18  C17  C16   -57.32  30.0  1
 UEZ  Var_13    C34  C21  N20  C18   -13.54  30.0  2
 UEZ  Var_14    N22  C21  N20  C18   168.22  30.0  2
 UEZ  Var_15    C34  C21  N20  C19  -161.38  30.0  2
 UEZ  Var_16    N22  C21  N20  C19    20.38  30.0  2
 UEZ  Var_17    C41  C42  C02  C01    70.41  30.0  1
 UEZ  Var_18    C05  C04  C02  C01   -70.75  30.0  1
 UEZ  Var_19    C41  C42  C02  C03  -169.92  30.0  1
 UEZ  Var_20    C05  C04  C02  C03   169.55  30.0  1
 UEZ  Var_21    C07  N06  C05  C04  -174.34  30.0  1
 UEZ  Var_22    C08  C07  N06  C05    69.19  30.0  1
 UEZ  Var_23    C42  C41  N06  C07   174.12  30.0  1
 UEZ  Var_24    C41  N06  C07  C08  -164.87  30.0  3
 UEZ  Var_25    N06  C07  C08  C09    50.20  30.0  2
 UEZ  Var_26    N06  C07  C08  C40  -131.36  30.0  2
 UEZ  Var_27    H2   C17  C16  C15   -69.46  30.0  1
 UEZ  Var_28    H3   C17  C16  C15   172.58  30.0  1
 UEZ  Var_29    H21  C18  N20  C21   153.69  30.0  1
 UEZ  Var_30    H22  C18  N20  C21    38.07  30.0  1
 UEZ  Var_31    H23  C19  N20  C21  -150.65  30.0  1
 UEZ  Var_32    H24  C19  N20  C21   -33.91  30.0  1
 UEZ  Var_33    H38  C41  C42  C02   175.82  30.0  1
 UEZ  Var_34    H39  C41  C42  C02   -67.72  30.0  1
 UEZ  Var_35    H12  C05  C04  C02  -175.75  30.0  1
 UEZ  Var_36    H13  C05  C04  C02    67.93  30.0  1
 UEZ  Var_37    H40  C42  C02  C04  -173.62  30.0  1
 UEZ  Var_38    H41  C42  C02  C04    69.59  30.0  1
 UEZ  Var_39    H38  C41  N06  C05  -179.31  30.0  1
 UEZ  Var_40    H39  C41  N06  C05    63.92  30.0  1
 UEZ  Var_41    H21  C18  C17  C16    60.47  30.0  1
 UEZ  Var_42    H22  C18  C17  C16   178.10  30.0  1
 UEZ  Var_43    H19  C16  C17  C18   174.81  30.0  1
 UEZ  Var_44    H20  C16  C17  C18   -68.57  30.0  1
 UEZ  Var_45    H23  C19  N20  C18    58.62  30.0  1
 UEZ  Var_46    H24  C19  N20  C18   175.36  30.0  1
 UEZ  Var_47    H21  C18  N20  C19   -55.79  30.0  1
 UEZ  Var_48    H22  C18  N20  C19  -171.42  30.0  1
 UEZ  Var_49    H12  C05  N06  C41   179.32  30.0  1
 UEZ  Var_50    H13  C05  N06  C41   -64.04  30.0  1
 UEZ  Var_51    H10  C04  C02  C42   -70.25  30.0  1
 UEZ  Var_52    H11  C04  C02  C42   173.10  30.0  1
 UEZ  Var_53    H40  C42  C41  N06   179.62  30.0  1
 UEZ  Var_54    H41  C42  C41  N06   -64.42  30.0  1
 UEZ  Var_55    H10  C04  C05  N06    65.17  30.0  1
 UEZ  Var_56    H11  C04  C05  N06  -178.94  30.0  1
 UEZ  Var_57    H2   C17  C18  N20    64.90  30.0  1
 UEZ  Var_58    H3   C17  C18  N20  -178.10  30.0  1
 UEZ  Var_59    C12  N13  C14  C15  -101.11  30.0  3
 UEZ  Var_60    C25  N26  C27  C28    65.38  30.0  3
 UEZ  Var_61    N26  C27  C28  C29  -139.32  30.0  2
 UEZ  Var_62    N26  C27  C28  C33    40.95  30.0  2
 UEZ  Var_63    H40  C42  C02  C01   -52.43  30.0  1
 UEZ  Var_64    H41  C42  C02  C01  -169.21  30.0  1
 UEZ  Var_65    H10  C04  C02  C01   168.54  30.0  1
 UEZ  Var_66    H11  C04  C02  C01    51.90  30.0  1
 UEZ  Var_67    H40  C42  C02  C03    67.24  30.0  1
 UEZ  Var_68    H41  C42  C02  C03   -49.55  30.0  1
 UEZ  Var_69    H10  C04  C02  C03    48.84  30.0  1
 UEZ  Var_70    H11  C04  C02  C03   -67.80  30.0  1
 UEZ  Var_71    H4   C01  C02  C04   -60.65  30.0  3
 UEZ  Var_72    H5   C01  C02  C04    59.75  30.0  3
 UEZ  Var_73    H6   C01  C02  C04  -179.98  30.0  3
 UEZ  Var_74    H7   C03  C02  C04    61.60  30.0  3
 UEZ  Var_75    H8   C03  C02  C04  -178.54  30.0  3
 UEZ  Var_76    H9   C03  C02  C04   -58.45  30.0  3
 UEZ  Var_77    H14  C07  N06  C05  -171.52  30.0  1
 UEZ  Var_78    H15  C07  N06  C05   -54.84  30.0  1
 UEZ  Var_79    H38  C41  N06  C07    54.38  30.0  1
 UEZ  Var_80    H39  C41  N06  C07   -62.39  30.0  1
 UEZ  Var_81    H12  C05  N06  C07   -54.40  30.0  1
 UEZ  Var_82    H13  C05  N06  C07    62.24  30.0  1
 UEZ  Var_83    H14  C07  C08  C09   -68.74  30.0  2
 UEZ  Var_84    H15  C07  C08  C09   175.84  30.0  2
 UEZ  Var_85    H26  C27  C28  C29   -14.94  30.0  2
 UEZ  Var_86    H27  C27  C28  C29   100.86  30.0  2
 UEZ  Var_87    H26  C27  C28  C33   165.32  30.0  2
 UEZ  Var_88    H27  C27  C28  C33   -78.88  30.0  2
 UEZ  Var_89    H14  C07  C08  C40   109.70  30.0  2
 UEZ  Var_90    H15  C07  C08  C40    -5.72  30.0  2
 UEZ  Var_91    H14  C07  N06  C41   -45.58  30.0  1
 UEZ  Var_92    H15  C07  N06  C41    71.10  30.0  1
 UEZ  Var_93    H4   C01  C02  C42   179.91  30.0  3
 UEZ  Var_94    H5   C01  C02  C42   -59.69  30.0  3
 UEZ  Var_95    H6   C01  C02  C42    60.57  30.0  3
 UEZ  Var_96    H7   C03  C02  C42   179.62  30.0  3
 UEZ  Var_97    H8   C03  C02  C42   -60.53  30.0  3
 UEZ  Var_98    H9   C03  C02  C42    59.57  30.0  3
 UEZ  Var_99    H43  N13  C14  C15    95.88  30.0  3
 UEZ  Var_100   H44  N26  C27  C28  -111.21  30.0  3
 UEZ  Var_101   H7   C03  C02  C01   -59.40  30.0  3
 UEZ  Var_102   H8   C03  C02  C01    60.46  30.0  3
 UEZ  Var_103   H9   C03  C02  C01  -179.44  30.0  3
 UEZ  Var_104   H4   C01  C02  C03    59.66  30.0  3
 UEZ  Var_105   H5   C01  C02  C03  -179.93  30.0  3
 UEZ  Var_106   H6   C01  C02  C03   -59.67  30.0  3
 UEZ  Var_107   H17  C14  N13  C12    22.93  30.0  3
 UEZ  Var_108   H18  C14  N13  C12   138.50  30.0  3
 UEZ  Var_109   H26  C27  N26  C25   -58.26  30.0  2
 UEZ  Var_110   H27  C27  N26  C25  -173.26  30.0  2

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
 UEZ  chir_01  C15  C19  C16  O35  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
 UEZ  plan-1  C28  0.020
 UEZ  plan-1  C27  0.020
 UEZ  plan-1  C29  0.020
 UEZ  plan-1  C30  0.020
 UEZ  plan-1  C31  0.020
 UEZ  plan-1  C32  0.020
 UEZ  plan-1  C33  0.020
 UEZ  plan-1  H28  0.020
 UEZ  plan-1  H29  0.020
 UEZ  plan-1  H30  0.020
 UEZ  plan-1  H31  0.020
 UEZ  plan-1  H32  0.020
 UEZ  plan-2  C12  0.020
 UEZ  plan-2  C14  0.020
 UEZ  plan-2  N13  0.020
 UEZ  plan-2  H43  0.020
 UEZ  plan-3  C21  0.020
 UEZ  plan-3  C23  0.020
 UEZ  plan-3  C25  0.020
 UEZ  plan-3  C34  0.020
 UEZ  plan-3  N20  0.020
 UEZ  plan-3  N22  0.020
 UEZ  plan-3  N24  0.020
 UEZ  plan-3  N26  0.020
 UEZ  plan-3  H25  0.020
 UEZ  plan-3  H33  0.020
 UEZ  plan-4  C10  0.020
 UEZ  plan-4  C07  0.020
 UEZ  plan-4  C08  0.020
 UEZ  plan-4  C09  0.020
 UEZ  plan-4  C11  0.020
 UEZ  plan-4  C12  0.020
 UEZ  plan-4  C36  0.020
 UEZ  plan-4  C37  0.020
 UEZ  plan-4  C38  0.020
 UEZ  plan-4  C39  0.020
 UEZ  plan-4  C40  0.020
 UEZ  plan-4  N13  0.020
 UEZ  plan-4  H1   0.020
 UEZ  plan-4  H16  0.020
 UEZ  plan-4  H34  0.020
 UEZ  plan-4  H35  0.020
 UEZ  plan-4  H36  0.020
 UEZ  plan-4  H37  0.020
 UEZ  plan-5  C25  0.020
 UEZ  plan-5  C27  0.020
 UEZ  plan-5  N26  0.020
 UEZ  plan-5  H44  0.020

