# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 22:14:49 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN1CCC(CC1)n2cnc(c3ccc(cc3)C(F)(F)F)c2c4ccnc(Nc5cc(C)cc(C)c5)n4
#
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
 U0D  U0D  4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine  ligand  77  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U0D
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
 U0D  N1   N  NR5   0  -0.482  -0.6360  -11.3863  -20.5110
 U0D  N3   N  N     0  -0.459  -1.7088   -6.4560  -21.0198
 U0D  C4   C  CR16  0  -0.268   1.9797   -9.5283  -15.5242
 U0D  C5   C  CR16  0  -0.282   1.2841  -10.2564  -16.4758
 U0D  C6   C  CR6   0   0.021   1.2099   -9.8195  -17.7973
 U0D  C7   C  CR5   0   0.087   0.4907  -10.6239  -18.7890
 U0D  C8   C  CR5   0   0.297  -0.2931  -10.2222  -19.8547
 U0D  C10  C  CH1   0  -0.084  -1.4944  -11.5344  -21.6918
 U0D  C13  C  CR16  0  -0.018  -1.5222   -6.7146  -19.7356
 U0D  C15  C  CH2   0  -0.475  -1.3683  -12.9107  -22.3278
 U0D  C17  C  CH2   0  -0.294  -3.7942  -11.3961  -22.6322
 U0D  C20  C  CR16  0  -0.388  -2.7745   -8.1808  -25.0861
 U0D  C21  C  CR6   0   0.124  -2.8205   -9.0870  -26.1366
 U0D  C22  C  CR16  0  -0.354  -1.7604   -9.9754  -26.3031
 U0D  C24  C  CR16  0  -0.344  -0.6275   -9.0331  -24.4092
 U0D  C26  C  CH2   0  -0.329  -5.9894  -12.9816  -24.1008
 U0D  C28  C  CH3   0  -0.511  -6.2342  -13.8666  -21.8301
 U0D  C1   C  CR16  0  -0.300   1.8748   -8.6446  -18.1506
 U0D  C11  C  CR6   0   0.251  -0.7711   -8.8927  -20.2262
 U0D  C12  C  CR16  0  -0.403  -1.0724   -7.9346  -19.2609
 U0D  C14  C  CR6   0   0.579  -1.4291   -7.4560  -21.8608
 U0D  C16  C  CH2   0  -0.282  -2.2543  -12.9732  -23.5643
 U0D  C18  C  CH2   0  -0.440  -2.9577  -11.2673  -21.3685
 U0D  C19  C  CR6   0   0.368  -1.6873   -8.1553  -24.2132
 U0D  C2   C  CR16  0  -0.252   2.5692   -7.9127  -17.2050
 U0D  C23  C  CR6   0   0.111  -0.6631   -9.9561  -25.4504
 U0D  C27  C  CH3   0  -0.521  -6.0079  -15.3683  -23.6871
 U0D  C3   C  CR6   0  -0.209   2.6192   -8.3495  -15.8848
 U0D  C31  C  CH3   0  -0.727   0.4856  -10.9020  -25.6533
 U0D  C9   C  CR15  0   0.104  -0.0866  -12.3955  -19.8103
 U0D  N2   N  N     0  -0.450   0.5981  -11.9783  -18.7758
 U0D  N4   N  N     0  -0.477  -0.9374   -8.6392  -21.5182
 U0D  N5   N  NT    0  -0.399  -3.6405  -12.7010  -23.2421
 U0D  N6   N  NH1   0  -0.764  -1.6926   -7.2119  -23.1741
 U0D  N7   N  NT    0  -0.393  -6.4383  -14.0632  -23.2480
 U0D  H1   H  HCR6  0   0.272   2.0094   -9.8912  -14.5059
 U0D  H2   H  HCR6  0   0.261   0.7867  -11.1717  -16.1842
 U0D  H3   H  HCH1  0   0.294  -1.1583  -10.7941  -22.4168
 U0D  H4   H  HCR6  0   0.276  -1.7601   -5.9149  -19.0428
 U0D  H5   H  HCH2  0   0.235  -1.6838  -13.6948  -21.6346
 U0D  H6   H  HCH2  0   0.253  -0.3339  -13.1144  -22.6157
 U0D  H7   H  HCH2  0   0.212  -3.5246  -10.5865  -23.3359
 U0D  H8   H  HCH2  0   0.239  -4.8406  -11.2381  -22.3688
 U0D  H9   H  HCR6  0   0.253  -3.5993   -7.4946  -24.9276
 U0D  H10  H  HCR6  0   0.235  -1.7974  -10.6977  -27.1116
 U0D  H11  H  HCR6  0   0.254   0.2271   -9.0102  -23.7477
 U0D  H12  H  HCH2  0   0.229  -6.3641  -12.0431  -23.6833
 U0D  H13  H  HCH2  0   0.231  -6.4834  -13.0898  -25.0735
 U0D  H14  H  HCH3  0   0.219  -6.8114  -14.6090  -21.2730
 U0D  H15  H  HCH3  0   0.205  -5.1872  -13.9421  -21.5126
 U0D  H16  H  HCH3  0   0.219  -6.6023  -12.8823  -21.5350
 U0D  H17  H  HCR6  0   0.266   1.8685   -8.3039  -19.1774
 U0D  H18  H  HCR6  0   0.276  -0.9783   -8.1234  -18.2027
 U0D  H19  H  HCH2  0   0.239  -2.1864  -13.9757  -23.9932
 U0D  H20  H  HCH2  0   0.208  -1.8654  -12.2771  -24.3277
 U0D  H21  H  HCH2  0   0.246  -3.0974  -10.2656  -20.9598
 U0D  H22  H  HCH2  0   0.231  -3.3055  -11.9811  -20.6155
 U0D  H23  H  HCR6  0   0.275   3.0753   -7.0068  -17.5122
 U0D  H24  H  HCH2  0   0.227  -4.1765  -13.7946  -24.9055
 U0D  H25  H  HCH2  0   0.194  -4.3547  -12.0640  -25.1359
 U0D  H26  H  HCH3  0   0.229  -6.5592  -16.1417  -23.1479
 U0D  H27  H  HCH3  0   0.227  -6.2183  -15.4947  -24.7510
 U0D  H28  H  HCH3  0   0.193  -4.9364  -15.5632  -23.5328
 U0D  H29  H  HCH3  0   0.244  -4.6327  -10.0151  -26.8205
 U0D  H30  H  HCH3  0   0.243  -4.6382   -8.2617  -26.9554
 U0D  H31  H  HCH3  0   0.244  -3.7088   -9.2373  -28.0932
 U0D  H32  H  HCH3  0   0.251   1.3078  -10.4152  -26.1818
 U0D  H33  H  HCH3  0   0.240   0.8809  -11.2602  -24.7024
 U0D  H34  H  HCH3  0   0.242   0.1882  -11.7694  -26.2414
 U0D  H35  H  HCR5  0   0.290  -0.2022  -13.4294  -20.0913
 U0D  H37  H  HNH1  0   0.401  -2.2247   -6.3702  -23.3360
 U0D  C25  C  CH2   0  -0.284  -4.4931  -12.8783  -24.4001
 U0D  C29  C  CT    0   1.050   3.4128   -7.5688  -14.8870
 U0D  C30  C  CH3   0  -0.728  -4.0106   -9.1469  -27.0494
 U0D  F1   F  F     0  -0.311   3.2487   -6.2474  -15.0389
 U0D  F2   F  F     0  -0.316   4.7297   -7.8027  -15.0104
 U0D  F3   F  F     0  -0.304   3.0856   -7.8615  -13.6254

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
 U0D  C30  C21  single    1.501  0.020  1.501
 U0D  C22  C21  aromatic  1.393  0.020  1.393
 U0D  C22  C23  aromatic  1.390  0.020  1.390
 U0D  C21  C20  aromatic  1.388  0.020  1.388
 U0D  C31  C23  single    1.502  0.020  1.502
 U0D  C23  C24  aromatic  1.392  0.020  1.392
 U0D  C20  C19  aromatic  1.395  0.020  1.395
 U0D  C24  C19  aromatic  1.390  0.020  1.390
 U0D  C25  C26  single    1.529  0.020  1.529
 U0D  C25  N5   single    1.449  0.020  1.449
 U0D  C19  N6   single    1.403  0.020  1.403
 U0D  C26  N7   single    1.449  0.020  1.449
 U0D  C16  N5   single    1.449  0.020  1.449
 U0D  C16  C15  single    1.522  0.020  1.522
 U0D  C27  N7   single    1.443  0.020  1.443
 U0D  N7   C28  single    1.446  0.020  1.446
 U0D  N6   C14  single    1.362  0.020  1.362
 U0D  N5   C17  single    1.449  0.020  1.449
 U0D  C17  C18  single    1.521  0.020  1.521
 U0D  C15  C10  single    1.521  0.020  1.521
 U0D  C14  N4   aromatic  1.326  0.020  1.326
 U0D  C14  N3   aromatic  1.336  0.020  1.336
 U0D  C10  C18  single    1.522  0.020  1.522
 U0D  C10  N1   single    1.467  0.020  1.467
 U0D  N4   C11  aromatic  1.327  0.020  1.327
 U0D  N3   C13  aromatic  1.323  0.020  1.323
 U0D  N1   C9   aromatic  1.346  0.020  1.346
 U0D  N1   C8   aromatic  1.380  0.020  1.380
 U0D  C11  C8   single    1.461  0.020  1.461
 U0D  C11  C12  aromatic  1.393  0.020  1.393
 U0D  C9   N2   aromatic  1.309  0.020  1.309
 U0D  C8   C7   aromatic  1.383  0.020  1.383
 U0D  C13  C12  aromatic  1.384  0.020  1.384
 U0D  N2   C7   aromatic  1.359  0.020  1.359
 U0D  C7   C6   single    1.465  0.020  1.465
 U0D  C1   C6   aromatic  1.395  0.020  1.395
 U0D  C1   C2   aromatic  1.383  0.020  1.383
 U0D  C6   C5   aromatic  1.394  0.020  1.394
 U0D  C2   C3   aromatic  1.392  0.020  1.392
 U0D  C5   C4   aromatic  1.386  0.020  1.386
 U0D  C3   C4   aromatic  1.389  0.020  1.389
 U0D  C3   C29  single    1.495  0.020  1.495
 U0D  F2   C29  single    1.343  0.020  1.343
 U0D  F1   C29  single    1.340  0.020  1.340
 U0D  C29  F3   single    1.336  0.020  1.336
 U0D  C4   H1   single    0.930  0.020  1.080
 U0D  C5   H2   single    0.930  0.020  1.080
 U0D  C10  H3   single    0.970  0.020  1.090
 U0D  C13  H4   single    0.930  0.020  1.080
 U0D  C15  H5   single    0.970  0.020  1.090
 U0D  C15  H6   single    0.970  0.020  1.090
 U0D  C17  H7   single    0.970  0.020  1.090
 U0D  C17  H8   single    0.970  0.020  1.090
 U0D  C20  H9   single    0.930  0.020  1.080
 U0D  C22  H10  single    0.930  0.020  1.080
 U0D  C24  H11  single    0.930  0.020  1.080
 U0D  C26  H12  single    0.970  0.020  1.090
 U0D  C26  H13  single    0.970  0.020  1.090
 U0D  C28  H14  single    0.970  0.020  1.090
 U0D  C28  H15  single    0.970  0.020  1.090
 U0D  C28  H16  single    0.970  0.020  1.090
 U0D  C1   H17  single    0.930  0.020  1.080
 U0D  C12  H18  single    0.930  0.020  1.080
 U0D  C16  H19  single    0.970  0.020  1.090
 U0D  C16  H20  single    0.970  0.020  1.090
 U0D  C18  H21  single    0.970  0.020  1.090
 U0D  C18  H22  single    0.970  0.020  1.090
 U0D  C2   H23  single    0.930  0.020  1.080
 U0D  C25  H24  single    0.970  0.020  1.090
 U0D  C25  H25  single    0.970  0.020  1.090
 U0D  C27  H26  single    0.970  0.020  1.090
 U0D  C27  H27  single    0.970  0.020  1.090
 U0D  C27  H28  single    0.970  0.020  1.090
 U0D  C30  H29  single    0.970  0.020  1.090
 U0D  C30  H30  single    0.970  0.020  1.090
 U0D  C30  H31  single    0.970  0.020  1.090
 U0D  C31  H32  single    0.970  0.020  1.090
 U0D  C31  H33  single    0.970  0.020  1.090
 U0D  C31  H34  single    0.970  0.020  1.090
 U0D  C9   H35  single    0.930  0.020  1.080
 U0D  N6   H37  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
 U0D  C9   N1   C10  125.60  3.000
 U0D  C9   N1   C8   106.48  3.000
 U0D  C10  N1   C8   127.83  3.000
 U0D  C14  N3   C13  115.79  3.000
 U0D  H1   C4   C3   121.11  3.000
 U0D  H1   C4   C5   118.96  3.000
 U0D  C3   C4   C5   119.93  3.000
 U0D  H2   C5   C6   119.76  3.000
 U0D  H2   C5   C4   119.36  3.000
 U0D  C6   C5   C4   120.88  3.000
 U0D  C1   C6   C7   121.64  3.000
 U0D  C1   C6   C5   118.59  3.000
 U0D  C7   C6   C5   119.71  3.000
 U0D  N2   C7   C8   109.99  3.000
 U0D  N2   C7   C6   120.12  3.000
 U0D  C8   C7   C6   129.82  3.000
 U0D  C11  C8   C7   130.23  3.000
 U0D  C7   C8   N1   105.21  3.000
 U0D  C11  C8   N1   124.45  3.000
 U0D  H3   C10  C18  108.59  3.000
 U0D  H3   C10  C15  108.11  3.000
 U0D  C18  C10  C15  109.10  3.000
 U0D  H3   C10  N1   106.64  3.000
 U0D  C18  C10  N1   111.95  3.000
 U0D  C15  C10  N1   112.28  3.000
 U0D  H4   C13  C12  120.14  3.000
 U0D  H4   C13  N3   116.42  3.000
 U0D  C12  C13  N3   123.43  3.000
 U0D  H6   C15  H5   107.85  3.000
 U0D  H6   C15  C16  109.23  3.000
 U0D  H5   C15  C16  108.52  3.000
 U0D  H6   C15  C10  110.93  3.000
 U0D  H5   C15  C10  111.09  3.000
 U0D  C16  C15  C10  109.17  3.000
 U0D  H8   C17  H7   106.35  3.000
 U0D  H8   C17  N5   109.52  3.000
 U0D  H7   C17  N5   111.45  3.000
 U0D  H8   C17  C18  108.35  3.000
 U0D  H7   C17  C18  109.42  3.000
 U0D  N5   C17  C18  111.58  3.000
 U0D  H9   C20  C19  119.33  3.000
 U0D  H9   C20  C21  119.90  3.000
 U0D  C19  C20  C21  120.76  3.000
 U0D  C30  C21  C22  120.34  3.000
 U0D  C22  C21  C20  118.79  3.000
 U0D  C30  C21  C20  120.83  3.000
 U0D  H10  C22  C23  119.57  3.000
 U0D  H10  C22  C21  119.20  3.000
 U0D  C23  C22  C21  121.24  3.000
 U0D  H11  C24  C23  119.48  3.000
 U0D  H11  C24  C19  120.20  3.000
 U0D  C23  C24  C19  120.32  3.000
 U0D  H13  C26  H12  105.61  3.000
 U0D  H13  C26  N7   108.00  3.000
 U0D  H12  C26  N7   108.05  3.000
 U0D  H13  C26  C25  105.89  3.000
 U0D  H12  C26  C25  110.62  3.000
 U0D  N7   C26  C25  117.95  3.000
 U0D  H16  C28  H15  107.80  3.000
 U0D  H16  C28  H14  107.26  3.000
 U0D  H15  C28  H14  108.05  3.000
 U0D  H16  C28  N7   109.89  3.000
 U0D  H15  C28  N7   114.16  3.000
 U0D  H14  C28  N7   109.45  3.000
 U0D  H17  C1   C2   119.03  3.000
 U0D  H17  C1   C6   120.17  3.000
 U0D  C2   C1   C6   120.78  3.000
 U0D  N4   C11  C12  121.07  3.000
 U0D  C12  C11  C8   121.37  3.000
 U0D  N4   C11  C8   117.54  3.000
 U0D  H18  C12  C11  122.71  3.000
 U0D  H18  C12  C13  121.26  3.000
 U0D  C11  C12  C13  116.03  3.000
 U0D  N6   C14  N4   118.74  3.000
 U0D  N4   C14  N3   125.64  3.000
 U0D  N6   C14  N3   115.62  3.000
 U0D  H20  C16  H19  106.57  3.000
 U0D  H20  C16  N5   111.86  3.000
 U0D  H19  C16  N5   108.61  3.000
 U0D  H20  C16  C15  109.31  3.000
 U0D  H19  C16  C15  108.68  3.000
 U0D  N5   C16  C15  111.62  3.000
 U0D  H22  C18  H21  107.49  3.000
 U0D  H22  C18  C17  109.98  3.000
 U0D  H21  C18  C17  108.58  3.000
 U0D  H22  C18  C10  109.71  3.000
 U0D  H21  C18  C10  111.33  3.000
 U0D  C17  C18  C10  109.72  3.000
 U0D  N6   C19  C24  122.13  3.000
 U0D  N6   C19  C20  118.22  3.000
 U0D  C24  C19  C20  119.64  3.000
 U0D  H23  C2   C3   121.01  3.000
 U0D  H23  C2   C1   118.94  3.000
 U0D  C3   C2   C1   120.05  3.000
 U0D  C31  C23  C24  119.94  3.000
 U0D  C24  C23  C22  119.24  3.000
 U0D  C31  C23  C22  120.82  3.000
 U0D  H28  C27  H27  107.69  3.000
 U0D  H28  C27  H26  107.28  3.000
 U0D  H27  C27  H26  107.56  3.000
 U0D  H28  C27  N7   114.10  3.000
 U0D  H27  C27  N7   110.11  3.000
 U0D  H26  C27  N7   109.86  3.000
 U0D  C29  C3   C2   119.24  3.000
 U0D  C29  C3   C4   120.96  3.000
 U0D  C2   C3   C4   119.75  3.000
 U0D  H34  C31  H33  107.95  3.000
 U0D  H34  C31  H32  107.41  3.000
 U0D  H33  C31  H32  107.19  3.000
 U0D  H34  C31  C23  111.45  3.000
 U0D  H33  C31  C23  111.50  3.000
 U0D  H32  C31  C23  111.13  3.000
 U0D  H35  C9   N2   124.61  3.000
 U0D  H35  C9   N1   122.68  3.000
 U0D  N2   C9   N1   112.71  3.000
 U0D  C9   N2   C7   105.59  3.000
 U0D  C14  N4   C11  117.92  3.000
 U0D  C25  N5   C16  111.24  3.000
 U0D  C16  N5   C17  111.37  3.000
 U0D  C25  N5   C17  112.60  3.000
 U0D  H37  N6   C19  116.36  3.000
 U0D  H37  N6   C14  113.98  3.000
 U0D  C19  N6   C14  126.36  3.000
 U0D  C27  N7   C28  112.30  3.000
 U0D  C28  N7   C26  115.59  3.000
 U0D  C27  N7   C26  113.82  3.000
 U0D  H25  C25  H24  105.86  3.000
 U0D  H25  C25  N5   111.59  3.000
 U0D  H24  C25  N5   107.55  3.000
 U0D  H25  C25  C26  107.59  3.000
 U0D  H24  C25  C26  108.50  3.000
 U0D  N5   C25  C26  115.31  3.000
 U0D  F3   C29  F2   106.78  3.000
 U0D  F3   C29  F1   107.05  3.000
 U0D  F2   C29  F1   106.34  3.000
 U0D  F3   C29  C3   112.70  3.000
 U0D  F1   C29  C3   111.98  3.000
 U0D  F2   C29  C3   111.60  3.000
 U0D  H31  C30  H30  108.03  3.000
 U0D  H31  C30  H29  107.00  3.000
 U0D  H30  C30  H29  107.44  3.000
 U0D  H31  C30  C21  111.47  3.000
 U0D  H30  C30  C21  111.84  3.000
 U0D  H29  C30  C21  110.85  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
 U0D  CONST_01  C7   N2   C9   N1      0.00   0.0  0
 U0D  CONST_04  N2   C7   C8   N1      0.00   0.0  0
 U0D  CONST_05  C6   C7   C8   N1    180.00   0.0  0
 U0D  CONST_06  C11  N4   C14  N3      0.00   0.0  0
 U0D  CONST_07  C11  C12  C13  N3      0.00   0.0  0
 U0D  CONST_08  C7   C6   C5   C4    180.00   0.0  0
 U0D  CONST_09  C1   C6   C5   C4      0.00   0.0  0
 U0D  CONST_10  C1   C2   C3   C4      0.00   0.0  0
 U0D  CONST_13  C2   C1   C6   C5      0.00   0.0  0
 U0D  CONST_14  C2   C3   C4   C5      0.00   0.0  0
 U0D  CONST_15  C11  C8   C7   C6      0.00   0.0  0
 U0D  CONST_16  C9   N2   C7   C6    180.00   0.0  0
 U0D  CONST_17  C3   C2   C1   C6      0.00   0.0  0
 U0D  CONST_18  C3   C4   C5   C6      0.00   0.0  0
 U0D  CONST_19  C9   N1   C8   C7      0.00   0.0  0
 U0D  CONST_22  C2   C1   C6   C7    180.00   0.0  0
 U0D  CONST_23  N2   C9   N1   C8      0.00   0.0  0
 U0D  CONST_24  C14  N4   C11  C8    180.00   0.0  0
 U0D  CONST_25  C13  C12  C11  C8    180.00   0.0  0
 U0D  CONST_26  C9   N2   C7   C8      0.00   0.0  0
 U0D  CONST_28  N4   C14  N3   C13     0.00   0.0  0
 U0D  CONST_29  N4   C11  C12  C13     0.00   0.0  0
 U0D  CONST_30  C23  C22  C21  C20     0.00   0.0  0
 U0D  CONST_31  C23  C24  C19  C20     0.00   0.0  0
 U0D  CONST_32  C24  C23  C22  C21     0.00   0.0  0
 U0D  CONST_33  C24  C19  C20  C21     0.00   0.0  0
 U0D  CONST_34  C19  C20  C21  C22     0.00   0.0  0
 U0D  CONST_35  C19  C24  C23  C22     0.00   0.0  0
 U0D  CONST_37  C9   N1   C8   C11   180.00   0.0  0
 U0D  CONST_38  N2   C7   C8   C11   180.00   0.0  0
 U0D  CONST_39  C14  N4   C11  C12     0.00   0.0  0
 U0D  CONST_40  C14  N3   C13  C12     0.00   0.0  0
 U0D  CONST_41  C10  N1   C8   C7    180.00   0.0  0
 U0D  CONST_42  N2   C9   N1   C10   180.00   0.0  0
 U0D  CONST_43  C11  C8   N1   C10     0.00   0.0  0
 U0D  CONST_44  C29  C3   C4   C5    180.00   0.0  0
 U0D  CONST_45  N6   C14  N3   C13   180.00   0.0  0
 U0D  CONST_46  C31  C23  C22  C21   180.00   0.0  0
 U0D  CONST_47  N6   C19  C20  C21   180.00   0.0  0
 U0D  CONST_48  C29  C3   C2   C1    180.00   0.0  0
 U0D  CONST_49  N6   C14  N4   C11   180.00   0.0  0
 U0D  CONST_50  C30  C21  C20  C19   180.00   0.0  0
 U0D  CONST_51  C31  C23  C24  C19   180.00   0.0  0
 U0D  CONST_52  C30  C21  C22  C23   180.00   0.0  0
 U0D  CONST_53  N6   C19  C24  C23   180.00   0.0  0
 U0D  CONST_54  H18  C12  C13  N3    180.00   0.0  0
 U0D  CONST_55  H23  C2   C3   C4    180.00   0.0  0
 U0D  CONST_56  H17  C1   C6   C5    180.00   0.0  0
 U0D  CONST_57  H1   C4   C5   C6    180.00   0.0  0
 U0D  CONST_58  H35  C9   N2   C7    180.00   0.0  0
 U0D  CONST_59  H2   C5   C6   C7      0.00   0.0  0
 U0D  CONST_60  H10  C22  C21  C20   180.00   0.0  0
 U0D  CONST_61  H11  C24  C19  C20   180.00   0.0  0
 U0D  CONST_62  H9   C20  C21  C22   180.00   0.0  0
 U0D  CONST_63  H4   C13  C12  C11   180.00   0.0  0
 U0D  Var_01    N5   C16  C15  C10   -58.16  30.0  1
 U0D  Var_02    N5   C17  C18  C10    57.25  30.0  1
 U0D  Var_03    C17  N5   C16  C15    58.57  30.0  1
 U0D  Var_04    C18  C17  N5   C16   -57.95  30.0  1
 U0D  Var_05    C19  N6   C14  N3   -169.28  30.0  1
 U0D  Var_06    C14  N6   C19  C20   131.60  30.0  2
 U0D  Var_07    F2   C29  C3   C4     99.98  30.0  2
 U0D  Var_08    C26  C25  N5   C17   -69.68  30.0  1
 U0D  Var_09    H29  C30  C21  C20  -104.19  30.0  2
 U0D  Var_10    H32  C31  C23  C22    98.55  30.0  2
 U0D  Var_11    N7   C26  C25  N5    -60.17  30.0  3
 U0D  Var_12    C25  C26  N7   C28    78.58  30.0  1
 U0D  Var_13    H26  C27  N7   C26  -167.05  30.0  3
 U0D  Var_14    H14  C28  N7   C26   166.51  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
 U0D  chir_01  C10  C15  C18  N1  negativ

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
 U0D  plan-1  N1   0.020
 U0D  plan-1  C6   0.020
 U0D  plan-1  C7   0.020
 U0D  plan-1  C8   0.020
 U0D  plan-1  C10  0.020
 U0D  plan-1  C11  0.020
 U0D  plan-1  C9   0.020
 U0D  plan-1  N2   0.020
 U0D  plan-1  H35  0.020
 U0D  plan-2  C20  0.020
 U0D  plan-2  C21  0.020
 U0D  plan-2  C22  0.020
 U0D  plan-2  C24  0.020
 U0D  plan-2  C19  0.020
 U0D  plan-2  C23  0.020
 U0D  plan-2  C31  0.020
 U0D  plan-2  N6   0.020
 U0D  plan-2  H9   0.020
 U0D  plan-2  H10  0.020
 U0D  plan-2  H11  0.020
 U0D  plan-2  C30  0.020
 U0D  plan-3  C4   0.020
 U0D  plan-3  C5   0.020
 U0D  plan-3  C6   0.020
 U0D  plan-3  C7   0.020
 U0D  plan-3  C1   0.020
 U0D  plan-3  C2   0.020
 U0D  plan-3  C3   0.020
 U0D  plan-3  H1   0.020
 U0D  plan-3  H2   0.020
 U0D  plan-3  H17  0.020
 U0D  plan-3  H23  0.020
 U0D  plan-3  C29  0.020
 U0D  plan-4  N3   0.020
 U0D  plan-4  C8   0.020
 U0D  plan-4  C13  0.020
 U0D  plan-4  C11  0.020
 U0D  plan-4  C12  0.020
 U0D  plan-4  C14  0.020
 U0D  plan-4  N4   0.020
 U0D  plan-4  N6   0.020
 U0D  plan-4  H4   0.020
 U0D  plan-4  H18  0.020

