# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:03:56 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25
#
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
 D5T  D5T  1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione  ligand  78  40  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D5T
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
 D5T  C1   C  CH3   0  -0.439   4.5310   5.7376   0.6885
 D5T  O1   O  O2    0  -0.457   3.3361   5.0179   0.4531
 D5T  C2   C  CR6   0   0.310   3.4119   3.6839   0.3389
 D5T  C3   C  CR16  0  -0.368   4.5702   2.9367   0.4509
 D5T  C4   C  CR16  0  -0.351   4.5396   1.5503   0.3071
 D5T  C5   C  CR6   0   0.038   3.3488   0.8912   0.0495
 D5T  C6   C  C     0   0.300   3.2875  -0.5722  -0.0833
 D5T  N1   N  N     0  -0.261   2.1392  -1.0964  -0.2762
 D5T  N2   N  NT    0  -0.367   2.0107  -2.4512  -0.3447
 D5T  C7   C  CH1   0  -0.088   0.6271  -2.9027  -0.2542
 D5T  C8   C  CH2   0  -0.430   0.0030  -2.5059   1.0815
 D5T  C9   C  CH2   0  -0.327  -1.4581  -2.9349   1.1314
 D5T  N3   N  NT    0  -0.450  -2.1845  -2.3762   0.0036
 D5T  C10  C  C     0   0.563  -3.0706  -1.3789   0.1770
 D5T  O2   O  O     0  -0.484  -3.4025  -0.9612   1.2757
 D5T  C11  C  CH2   0  -0.473  -3.6780  -0.7794  -1.0894
 D5T  N4   N  NT    0  -0.526  -4.6339   0.2503  -0.7552
 D5T  C12  C  C     0   0.561  -5.9297  -0.1500  -0.4613
 D5T  O3   O  O     0  -0.437  -6.2278  -1.3230  -0.5076
 D5T  C13  C  CH2   0  -0.535  -6.9288   0.9260  -0.1481
 D5T  C14  C  CT    0  -0.152  -6.3404   2.1278   0.5833
 D5T  C15  C  CH3   0  -0.652  -5.8967   1.7332   1.9924
 D5T  C16  C  CH3   0  -0.636  -7.3879   3.2322   0.6690
 D5T  C17  C  CH2   0  -0.535  -5.1514   2.6109  -0.2402
 D5T  C18  C  C     0   0.565  -4.1511   1.5394  -0.5685
 D5T  O4   O  O     0  -0.423  -2.9727   1.7728  -0.7171
 D5T  C19  C  CH2   0  -0.340  -1.6581  -2.8116  -1.2781
 D5T  C20  C  CH2   0  -0.425  -0.2019  -2.3881  -1.4295
 D5T  C21  C  C     0   0.594   3.0320  -3.3065  -0.6447
 D5T  O5   O  O     0  -0.465   2.8629  -4.5085  -0.7477
 D5T  C22  C  CH1   0  -0.402   4.3544  -2.6185  -0.8940
 D5T  C23  C  CH2   0  -0.467   5.5430  -3.5636  -0.8009
 D5T  C24  C  C1    0  -0.227   5.9583  -3.8200   0.6144
 D5T  C25  C  C1    0  -0.221   5.5587  -3.0822   1.6457
 D5T  C26  C  CH2   0  -0.465   4.6533  -1.8969   1.5176
 D5T  C27  C  CH1   0  -0.383   4.5035  -1.4371   0.0593
 D5T  C28  C  CR16  0  -0.431   2.1711   1.6512  -0.0599
 D5T  C29  C  CR6   0   0.356   2.1877   3.0215   0.0818
 D5T  O6   O  O2    0  -0.466   1.1077   3.8171  -0.0057
 D5T  C30  C  CH3   0  -0.436  -0.1470   3.2070  -0.2390
 D5T  H1   H  HCH3  0   0.231   4.9968   5.4550   1.6361
 D5T  H2   H  HCH3  0   0.231   5.2564   5.5943  -0.1163
 D5T  H3   H  HCH3  0   0.262   4.2546   6.7878   0.7318
 D5T  H4   H  HCR6  0   0.285   5.5187   3.4150   0.6523
 D5T  H5   H  HCR6  0   0.254   5.4707   1.0092   0.4060
 D5T  H8   H  HCH1  0   0.264   0.6538  -3.9918  -0.3068
 D5T  H9   H  HCH2  0   0.251   0.5492  -2.9762   1.9025
 D5T  H10  H  HCH2  0   0.241   0.0668  -1.4241   1.2215
 D5T  H11  H  HCH2  0   0.249  -1.5358  -4.0254   1.0815
 D5T  H12  H  HCH2  0   0.272  -1.9229  -2.6176   2.0604
 D5T  H13  H  HCH2  0   0.306  -2.9005  -0.3436  -1.7143
 D5T  H14  H  HCH2  0   0.308  -4.1758  -1.5451  -1.6815
 D5T  H15  H  HCH2  0   0.289  -7.3569   1.2498  -1.1050
 D5T  H16  H  HCH2  0   0.280  -7.7415   0.4726   0.4216
 D5T  H17  H  HCH3  0   0.243  -5.1390   0.9481   1.9911
 D5T  H18  H  HCH3  0   0.236  -5.4800   2.5931   2.5195
 D5T  H19  H  HCH3  0   0.236  -6.7465   1.3693   2.5731
 D5T  H20  H  HCH3  0   0.236  -8.2603   2.8967   1.2331
 D5T  H21  H  HCH3  0   0.237  -6.9867   4.1135   1.1727
 D5T  H22  H  HCH3  0   0.231  -7.7270   3.5370  -0.3225
 D5T  H23  H  HCH2  0   0.289  -5.5040   3.0133  -1.1980
 D5T  H24  H  HCH2  0   0.281  -4.6172   3.4199   0.2608
 D5T  H25  H  HCH2  0   0.258  -1.7392  -3.9021  -1.3245
 D5T  H26  H  HCH2  0   0.281  -2.2521  -2.4253  -2.1018
 D5T  H27  H  HCH2  0   0.241  -0.1411  -1.2984  -1.4832
 D5T  H28  H  HCH2  0   0.252   0.1928  -2.7863  -2.3669
 D5T  H29  H  HCH1  0   0.307   4.2969  -2.2247  -1.9186
 D5T  H30  H  HCH2  0   0.255   5.3157  -4.5057  -1.3021
 D5T  H31  H  HCH2  0   0.258   6.3832  -3.1333  -1.3557
 D5T  H32  H  H     0   0.242   6.6285  -4.6554   0.7853
 D5T  H33  H  H     0   0.242   5.8897  -3.3362   2.6467
 D5T  H34  H  HCH2  0   0.250   3.6767  -2.1344   1.9560
 D5T  H35  H  HCH2  0   0.263   5.0397  -1.0672   2.1151
 D5T  H36  H  HCH1  0   0.288   5.4053  -0.8974  -0.2313
 D5T  H37  H  HCR6  0   0.276   1.2444   1.1318  -0.2599
 D5T  H38  H  HCH3  0   0.259  -0.8819   4.0068  -0.2644
 D5T  H39  H  HCH3  0   0.225  -0.1699   2.6767  -1.1943
 D5T  H40  H  HCH3  0   0.225  -0.4137   2.5082   0.5577

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
 D5T  O5   C21  double    1.218  0.020  1.218
 D5T  C24  C23  single    1.497  0.020  1.497
 D5T  C24  C25  double    1.330  0.020  1.330
 D5T  C23  C22  single    1.521  0.020  1.521
 D5T  C25  C26  single    1.497  0.020  1.497
 D5T  C21  C22  single    1.511  0.020  1.511
 D5T  C21  N2   single    1.365  0.020  1.365
 D5T  C9   C8   single    1.524  0.020  1.524
 D5T  C9   N3   single    1.453  0.020  1.453
 D5T  C7   C8   single    1.527  0.020  1.527
 D5T  C7   N2   single    1.458  0.020  1.458
 D5T  C7   C20  single    1.528  0.020  1.528
 D5T  C19  N3   single    1.452  0.020  1.452
 D5T  C19  C20  single    1.524  0.020  1.524
 D5T  C22  C27  single    1.525  0.020  1.525
 D5T  N3   C10  single    1.345  0.020  1.345
 D5T  O3   C12  double    1.211  0.020  1.211
 D5T  N2   N1   single    1.363  0.020  1.363
 D5T  C26  C27  single    1.536  0.020  1.536
 D5T  C11  C10  single    1.527  0.020  1.527
 D5T  C11  N4   single    1.444  0.020  1.444
 D5T  C10  O2   double    1.221  0.020  1.221
 D5T  C27  C6   single    1.499  0.020  1.499
 D5T  C12  N4   single    1.388  0.020  1.388
 D5T  C12  C13  single    1.501  0.020  1.501
 D5T  N1   C6   double    1.277  0.020  1.277
 D5T  N4   C18  single    1.389  0.020  1.389
 D5T  C6   C5   single    1.471  0.020  1.471
 D5T  C13  C14  single    1.525  0.020  1.525
 D5T  C18  O4   double    1.210  0.020  1.210
 D5T  C18  C17  single    1.502  0.020  1.502
 D5T  C5   C4   aromatic  1.385  0.020  1.385
 D5T  C5   C28  aromatic  1.406  0.020  1.406
 D5T  C16  C14  single    1.525  0.020  1.525
 D5T  C14  C17  single    1.525  0.020  1.525
 D5T  C14  C15  single    1.529  0.020  1.529
 D5T  C4   C3   aromatic  1.394  0.020  1.394
 D5T  C28  C29  aromatic  1.378  0.020  1.378
 D5T  C3   C2   aromatic  1.383  0.020  1.383
 D5T  C29  C2   aromatic  1.415  0.020  1.415
 D5T  C29  O6   single    1.344  0.020  1.344
 D5T  C30  O6   single    1.415  0.020  1.415
 D5T  C2   O1   single    1.341  0.020  1.341
 D5T  O1   C1   single    1.415  0.020  1.415
 D5T  C1   H1   single    0.970  0.020  1.090
 D5T  C1   H2   single    0.970  0.020  1.090
 D5T  C1   H3   single    0.970  0.020  1.090
 D5T  C3   H4   single    0.930  0.020  1.080
 D5T  C4   H5   single    0.930  0.020  1.080
 D5T  C7   H8   single    0.970  0.020  1.090
 D5T  C8   H9   single    0.970  0.020  1.090
 D5T  C8   H10  single    0.970  0.020  1.090
 D5T  C9   H11  single    0.970  0.020  1.090
 D5T  C9   H12  single    0.970  0.020  1.090
 D5T  C11  H13  single    0.970  0.020  1.090
 D5T  C11  H14  single    0.970  0.020  1.090
 D5T  C13  H15  single    0.970  0.020  1.090
 D5T  C13  H16  single    0.970  0.020  1.090
 D5T  C15  H17  single    0.970  0.020  1.090
 D5T  C15  H18  single    0.970  0.020  1.090
 D5T  C15  H19  single    0.970  0.020  1.090
 D5T  C16  H20  single    0.970  0.020  1.090
 D5T  C16  H21  single    0.970  0.020  1.090
 D5T  C16  H22  single    0.970  0.020  1.090
 D5T  C17  H23  single    0.970  0.020  1.090
 D5T  C17  H24  single    0.970  0.020  1.090
 D5T  C19  H25  single    0.970  0.020  1.090
 D5T  C19  H26  single    0.970  0.020  1.090
 D5T  C20  H27  single    0.970  0.020  1.090
 D5T  C20  H28  single    0.970  0.020  1.090
 D5T  C22  H29  single    0.970  0.020  1.090
 D5T  C23  H30  single    0.970  0.020  1.090
 D5T  C23  H31  single    0.970  0.020  1.090
 D5T  C24  H32  single    0.930  0.020  1.080
 D5T  C25  H33  single    0.930  0.020  1.080
 D5T  C26  H34  single    0.970  0.020  1.090
 D5T  C26  H35  single    0.970  0.020  1.090
 D5T  C27  H36  single    0.970  0.020  1.090
 D5T  C28  H37  single    0.930  0.020  1.080
 D5T  C30  H38  single    0.970  0.020  1.090
 D5T  C30  H39  single    0.970  0.020  1.090
 D5T  C30  H40  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
 D5T  H3   C1   H2   108.96  3.000
 D5T  H3   C1   H1   108.88  3.000
 D5T  H2   C1   H1   108.77  3.000
 D5T  H3   C1   O1   106.46  3.000
 D5T  H2   C1   O1   111.80  3.000
 D5T  H1   C1   O1   111.88  3.000
 D5T  C2   O1   C1   118.20  3.000
 D5T  C29  C2   C3   119.09  3.000
 D5T  C29  C2   O1   115.61  3.000
 D5T  C3   C2   O1   125.30  3.000
 D5T  H4   C3   C4   118.58  3.000
 D5T  H4   C3   C2   120.72  3.000
 D5T  C4   C3   C2   120.70  3.000
 D5T  H5   C4   C5   121.27  3.000
 D5T  H5   C4   C3   117.98  3.000
 D5T  C5   C4   C3   120.75  3.000
 D5T  C28  C5   C6   119.73  3.000
 D5T  C28  C5   C4   118.51  3.000
 D5T  C6   C5   C4   121.74  3.000
 D5T  C27  C6   N1   120.46  3.000
 D5T  N1   C6   C5   117.36  3.000
 D5T  C27  C6   C5   122.12  3.000
 D5T  N2   N1   C6   120.04  3.000
 D5T  C21  N2   C7   121.96  3.000
 D5T  C7   N2   N1   113.22  3.000
 D5T  C21  N2   N1   124.28  3.000
 D5T  H8   C7   C20  108.21  3.000
 D5T  H8   C7   C8   108.16  3.000
 D5T  C20  C7   C8   111.33  3.000
 D5T  H8   C7   N2   106.43  3.000
 D5T  C20  C7   N2   111.28  3.000
 D5T  C8   C7   N2   111.21  3.000
 D5T  H10  C8   H9   107.50  3.000
 D5T  H10  C8   C9   109.30  3.000
 D5T  H9   C8   C9   109.49  3.000
 D5T  H10  C8   C7   110.21  3.000
 D5T  H9   C8   C7   109.95  3.000
 D5T  C9   C8   C7   110.33  3.000
 D5T  H12  C9   H11  107.44  3.000
 D5T  H12  C9   N3   109.73  3.000
 D5T  H11  C9   N3   108.19  3.000
 D5T  H12  C9   C8   110.86  3.000
 D5T  H11  C9   C8   110.31  3.000
 D5T  N3   C9   C8   110.22  3.000
 D5T  C19  N3   C10  125.08  3.000
 D5T  C10  N3   C9   120.95  3.000
 D5T  C19  N3   C9   112.86  3.000
 D5T  C11  C10  O2   120.24  3.000
 D5T  O2   C10  N3   123.26  3.000
 D5T  C11  C10  N3   116.50  3.000
 D5T  H14  C11  H13  107.22  3.000
 D5T  H14  C11  N4   108.95  3.000
 D5T  H13  C11  N4   108.67  3.000
 D5T  H14  C11  C10  110.91  3.000
 D5T  H13  C11  C10  110.43  3.000
 D5T  N4   C11  C10  110.57  3.000
 D5T  C18  N4   C12  124.32  3.000
 D5T  C18  N4   C11  117.56  3.000
 D5T  C12  N4   C11  117.48  3.000
 D5T  C13  C12  O3   122.56  3.000
 D5T  C13  C12  N4   117.31  3.000
 D5T  O3   C12  N4   120.08  3.000
 D5T  H16  C13  H15  106.70  3.000
 D5T  H16  C13  C14  111.37  3.000
 D5T  H15  C13  C14  109.65  3.000
 D5T  H16  C13  C12  107.86  3.000
 D5T  H15  C13  C12  106.81  3.000
 D5T  C14  C13  C12  114.09  3.000
 D5T  C17  C14  C16  109.67  3.000
 D5T  C17  C14  C15  110.68  3.000
 D5T  C16  C14  C15  109.54  3.000
 D5T  C15  C14  C13  110.52  3.000
 D5T  C17  C14  C13  106.95  3.000
 D5T  C16  C14  C13  109.44  3.000
 D5T  H19  C15  H18  107.63  3.000
 D5T  H19  C15  H17  107.54  3.000
 D5T  H18  C15  H17  107.60  3.000
 D5T  H19  C15  C14  110.50  3.000
 D5T  H18  C15  C14  110.64  3.000
 D5T  H17  C15  C14  112.72  3.000
 D5T  H22  C16  H21  107.94  3.000
 D5T  H22  C16  H20  107.87  3.000
 D5T  H21  C16  H20  107.67  3.000
 D5T  H22  C16  C14  111.39  3.000
 D5T  H21  C16  C14  111.00  3.000
 D5T  H20  C16  C14  110.82  3.000
 D5T  H24  C17  H23  106.63  3.000
 D5T  H24  C17  C18  107.65  3.000
 D5T  H23  C17  C18  106.55  3.000
 D5T  H24  C17  C14  111.63  3.000
 D5T  H23  C17  C14  109.69  3.000
 D5T  C18  C17  C14  114.29  3.000
 D5T  O4   C18  C17  122.52  3.000
 D5T  C17  C18  N4   117.37  3.000
 D5T  O4   C18  N4   120.05  3.000
 D5T  H26  C19  H25  106.35  3.000
 D5T  H26  C19  C20  110.38  3.000
 D5T  H25  C19  C20  110.08  3.000
 D5T  H26  C19  N3   111.37  3.000
 D5T  H25  C19  N3   108.02  3.000
 D5T  C20  C19  N3   110.53  3.000
 D5T  H28  C20  H27  107.54  3.000
 D5T  H28  C20  C19  109.23  3.000
 D5T  H27  C20  C19  109.58  3.000
 D5T  H28  C20  C7   109.96  3.000
 D5T  H27  C20  C7   110.09  3.000
 D5T  C19  C20  C7   110.39  3.000
 D5T  C22  C21  O5   123.83  3.000
 D5T  C22  C21  N2   113.93  3.000
 D5T  O5   C21  N2   122.19  3.000
 D5T  H29  C22  C27  108.07  3.000
 D5T  H29  C22  C23  108.69  3.000
 D5T  C27  C22  C23  111.50  3.000
 D5T  H29  C22  C21  105.73  3.000
 D5T  C27  C22  C21  109.58  3.000
 D5T  C23  C22  C21  113.00  3.000
 D5T  H31  C23  H30  105.45  3.000
 D5T  H31  C23  C24  109.48  3.000
 D5T  H30  C23  C24  110.13  3.000
 D5T  H31  C23  C22  108.93  3.000
 D5T  H30  C23  C22  110.21  3.000
 D5T  C24  C23  C22  112.39  3.000
 D5T  H32  C24  C25  119.41  3.000
 D5T  H32  C24  C23  116.89  3.000
 D5T  C25  C24  C23  123.70  3.000
 D5T  H33  C25  C26  116.68  3.000
 D5T  H33  C25  C24  119.62  3.000
 D5T  C26  C25  C24  123.70  3.000
 D5T  H35  C26  H34  105.11  3.000
 D5T  H35  C26  C27  109.04  3.000
 D5T  H34  C26  C27  110.95  3.000
 D5T  H35  C26  C25  109.91  3.000
 D5T  H34  C26  C25  109.45  3.000
 D5T  C27  C26  C25  112.16  3.000
 D5T  H36  C27  C26  108.69  3.000
 D5T  H36  C27  C22  107.32  3.000
 D5T  C26  C27  C22  111.77  3.000
 D5T  H36  C27  C6   111.09  3.000
 D5T  C26  C27  C6   110.00  3.000
 D5T  C22  C27  C6   107.95  3.000
 D5T  H37  C28  C29  120.48  3.000
 D5T  H37  C28  C5   118.21  3.000
 D5T  C29  C28  C5   121.31  3.000
 D5T  O6   C29  C28  124.91  3.000
 D5T  O6   C29  C2   115.44  3.000
 D5T  C28  C29  C2   119.65  3.000
 D5T  C30  O6   C29  117.91  3.000
 D5T  H40  C30  H39  108.78  3.000
 D5T  H40  C30  H38  108.82  3.000
 D5T  H39  C30  H38  108.82  3.000
 D5T  H40  C30  O6   111.85  3.000
 D5T  H39  C30  O6   111.84  3.000
 D5T  H38  C30  O6   106.63  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
 D5T  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 D5T  CONST_02  C5   C28  C29  C2     0.00   0.0  0
 D5T  CONST_03  C28  C5   C4   C3     0.00   0.0  0
 D5T  CONST_04  C28  C29  C2   C3     0.00   0.0  0
 D5T  CONST_05  C29  C28  C5   C4     0.00   0.0  0
 D5T  CONST_06  C29  C2   C3   C4     0.00   0.0  0
 D5T  CONST_07  C6   C5   C4   C3   180.00   0.0  0
 D5T  CONST_08  C29  C28  C5   C6   180.00   0.0  0
 D5T  CONST_09  C22  C21  N2   N1     0.00   0.0  0
 D5T  CONST_10  C22  C21  N2   C7   180.00   0.0  0
 D5T  CONST_11  C18  N4   C12  C13    0.00   0.0  0
 D5T  CONST_12  C4   C3   C2   O1   180.00   0.0  0
 D5T  CONST_13  C28  C29  C2   O1   180.00   0.0  0
 D5T  CONST_14  O6   C29  C2   C3   180.00   0.0  0
 D5T  CONST_15  O6   C29  C28  C5   180.00   0.0  0
 D5T  CONST_16  O5   C21  N2   N1   180.00   0.0  0
 D5T  CONST_17  O5   C21  N2   C7     0.00   0.0  0
 D5T  CONST_18  C13  C12  N4   C11  180.00   0.0  0
 D5T  CONST_19  C18  N4   C12  O3   180.00   0.0  0
 D5T  CONST_20  H5   C4   C3   C2   180.00   0.0  0
 D5T  CONST_21  H37  C28  C29  C2   180.00   0.0  0
 D5T  CONST_22  H4   C3   C4   C5   180.00   0.0  0
 D5T  CONST_23  C11  C10  N3   C9   180.00   0.0  0
 D5T  CONST_24  O2   C10  N3   C9     0.00   0.0  0
 D5T  CONST_25  C19  N3   C10  O2   180.00   0.0  0
 D5T  CONST_26  C19  N3   C10  C11    0.00   0.0  0
 D5T  CONST_27  O3   C12  N4   C11    0.00   0.0  0
 D5T  Var_01    C27  C6   C5   C4     0.36  30.0  2
 D5T  Var_02    C21  N2   N1   C6   -21.78  30.0  1
 D5T  Var_03    N3   C9   C8   C7   -55.78  30.0  1
 D5T  Var_04    N3   C19  C20  C7    55.00  30.0  1
 D5T  Var_05    C19  N3   C9   C8    60.46  30.0  1
 D5T  Var_06    C20  C19  N3   C9   -60.12  30.0  1
 D5T  Var_07    C14  C13  C12  N4   -33.90  30.0  1
 D5T  Var_08    C14  C17  C18  N4    32.65  30.0  1
 D5T  Var_09    C17  C18  N4   C12  -10.32  30.0  1
 D5T  Var_10    C17  C14  C13  C12   53.17  30.0  1
 D5T  Var_11    C18  C17  C14  C13  -52.57  30.0  1
 D5T  Var_12    C25  C24  C23  C22  -14.86  30.0  1
 D5T  Var_13    C26  C25  C24  C23   -0.54  30.0  1
 D5T  Var_14    C27  C26  C25  C24  -13.22  30.0  1
 D5T  Var_15    C3   C2   O1   C1     0.95  30.0  2
 D5T  Var_16    N4   C11  C10  N3   178.44  30.0  1
 D5T  Var_17    C12  N4   C11  C10  -84.50  30.0  3
 D5T  Var_18    H20  C16  C14  C13   61.46  30.0  3
 D5T  Var_19    H17  C15  C14  C13   59.76  30.0  3
 D5T  Var_20    H1   C1   O1   C2   -62.04  30.0  3
 D5T  Var_21    H38  C30  O6   C29  179.35  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
 D5T  chir_01  C7   C8   N2   C20  positiv
 D5T  chir_02  C22  C23  C21  C27  negativ
 D5T  chir_03  C27  C6   C26  C22  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
 D5T  plan-1  O1   0.020
 D5T  plan-1  C2   0.020
 D5T  plan-1  C3   0.020
 D5T  plan-1  C4   0.020
 D5T  plan-1  C5   0.020
 D5T  plan-1  C6   0.020
 D5T  plan-1  C28  0.020
 D5T  plan-1  C29  0.020
 D5T  plan-1  O6   0.020
 D5T  plan-1  H4   0.020
 D5T  plan-1  H5   0.020
 D5T  plan-1  H37  0.020
 D5T  plan-2  C9   0.020
 D5T  plan-2  N3   0.020
 D5T  plan-2  C10  0.020
 D5T  plan-2  O2   0.020
 D5T  plan-2  C11  0.020
 D5T  plan-2  C19  0.020
 D5T  plan-3  N4   0.020
 D5T  plan-3  C17  0.020
 D5T  plan-3  C18  0.020
 D5T  plan-3  O4   0.020
 D5T  plan-4  N1   0.020
 D5T  plan-4  N2   0.020
 D5T  plan-4  C7   0.020
 D5T  plan-4  C21  0.020
 D5T  plan-4  O5   0.020
 D5T  plan-4  C22  0.020
 D5T  plan-5  C11  0.020
 D5T  plan-5  N4   0.020
 D5T  plan-5  C12  0.020
 D5T  plan-5  O3   0.020
 D5T  plan-5  C13  0.020
 D5T  plan-5  C18  0.020

