# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 11:59:59 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1nc(N)nc(N)c1Cc2cc(OC)c(OC)c(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C=C(C)C)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
 0U5  0U5  (2E)-3-{5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylprop-1-en-1-yl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  76  40  .  2022-07-22  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_0U5
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
 0U5  N01   N  NH2   0  -0.832  -1.6623   2.2423   2.6862
 0U5  C02   C  CR6   0   0.455  -2.5008   2.4629   1.6484
 0U5  C03   C  CR6   0  -0.071  -3.5154   1.5447   1.2951
 0U5  C04   C  CH2   0  -0.642  -3.7586   0.2677   2.0561
 0U5  C05   C  CR6   0   0.201  -3.0857  -0.9371   1.4367
 0U5  C06   C  CR16  0  -0.483  -3.8178  -2.1006   1.1984
 0U5  C07   C  CR6   0   0.357  -3.2189  -3.2090   0.6133
 0U5  O08   O  O2    0  -0.463  -3.8516  -4.3617   0.3384
 0U5  C09   C  CH3   0  -0.439  -5.2258  -4.4667   0.6544
 0U5  C10   C  CR6   0   0.206  -1.8594  -3.1604   0.2703
 0U5  O11   O  O2    0  -0.480  -1.2823  -4.2581  -0.2845
 0U5  C12   C  CH3   0  -0.411  -1.3990  -4.3344  -1.7015
 0U5  C13   C  CR6   0   0.087  -1.1140  -2.0048   0.5143
 0U5  C14   C  C1    0  -0.217   0.3061  -1.9873   0.1717
 0U5  C15   C  C1    0  -0.417   1.1086  -0.9180   0.2360
 0U5  C16   C  C     0   0.598   2.5351  -1.0527  -0.1190
 0U5  N17   N  NR6   0  -0.371   3.3367   0.0455   0.0848
 0U5  N18   N  N     0  -0.211   2.7525   1.2032   0.4755
 0U5  C19   C  CR16  0  -0.104   3.5002   2.1615   0.8621
 0U5  C20   C  CR16  0  -0.283   4.7376  -0.0120  -0.3590
 0U5  C21   C  C1    0  -0.224   4.8397   0.3388  -1.8170
 0U5  C22   C  C     0   0.099   5.3341  -0.4246  -2.7941
 0U5  C23   C  CH3   0  -0.707   5.3998   0.0908  -4.2018
 0U5  C24   C  CR66  0   0.171   5.5641   0.9459   0.4569
 0U5  C25   C  CR66  0   0.008   4.9434   2.0752   0.9820
 0U5  C26   C  CR16  0  -0.303   5.6903   3.0389   1.6569
 0U5  C27   C  CR16  0  -0.255   7.0561   2.8670   1.8106
 0U5  C28   C  CR16  0  -0.244   7.6733   1.7306   1.2971
 0U5  C29   C  CR16  0  -0.296   6.9297   0.7727   0.6203
 0U5  O30   O  O     0  -0.468   3.0166  -2.0889  -0.5490
 0U5  C31   C  CR16  0  -0.400  -1.7463  -0.9027   1.1000
 0U5  C32   C  CR6   0   0.263  -4.2534   1.8861   0.1713
 0U5  N33   N  N     0  -0.502  -4.0419   3.0027  -0.5285
 0U5  C34   C  CR6   0   0.520  -3.0639   3.7974  -0.0998
 0U5  N35   N  NH2   0  -0.828  -2.8147   4.9141  -0.8222
 0U5  N36   N  N     0  -0.509  -2.2858   3.5785   0.9563
 0U5  C37   C  CH3   0  -0.719   5.8693  -1.8129  -2.6193
 0U5  C38   C  CH2   0  -0.513  -5.3936   1.0370  -0.3125
 0U5  C39   C  CH2   0  -0.426  -6.7249   1.4775   0.3031
 0U5  C40   C  CH3   0  -0.664  -7.8929   0.6441  -0.2027
 0U5  HN01  H  HNH2  0   0.391  -1.0878   3.0119   2.9865
 0U5  HN0A  H  HNH2  0   0.399  -1.8962   1.5737   3.3984
 0U5  H04   H  HCH2  0   0.269  -3.4295   0.3672   3.0941
 0U5  H04A  H  HCH2  0   0.275  -4.8314   0.0786   2.1337
 0U5  H06   H  HCR6  0   0.280  -4.8641  -2.1234   1.4763
 0U5  H09   H  HCH3  0   0.264  -5.5364  -5.4622   0.3486
 0U5  H09A  H  HCH3  0   0.231  -5.4072  -4.3544   1.7263
 0U5  H09B  H  HCH3  0   0.227  -5.8264  -3.7296   0.1147
 0U5  H12   H  HCH3  0   0.242  -0.9273  -5.2643  -2.0116
 0U5  H12A  H  HCH3  0   0.230  -2.4426  -4.3437  -2.0230
 0U5  H12B  H  HCH3  0   0.222  -0.8881  -3.4998  -2.1892
 0U5  H14   H  H     0   0.264   0.7345  -2.9295  -0.1493
 0U5  H15   H  H     0   0.278   0.7491   0.0514   0.5458
 0U5  H20   H  HCR6  0   0.298   5.0882  -1.0249  -0.1755
 0U5  H23   H  HCH3  0   0.241   5.0276   1.1110  -4.2884
 0U5  H23A  H  HCH3  0   0.237   6.4280   0.0728  -4.5716
 0U5  H22   H  HCH3  0   0.238   4.8171  -0.5432  -4.8745
 0U5  H26   H  HCR6  0   0.263   5.1974   3.9107   2.0691
 0U5  H27   H  HCR6  0   0.264   7.6402   3.6129   2.3329
 0U5  H28   H  HCR6  0   0.265   8.7393   1.5924   1.4213
 0U5  H29   H  HCR6  0   0.258   7.4180  -0.1034   0.2104
 0U5  H31   H  HCR6  0   0.245  -1.1746  -0.0065   1.3016
 0U5  HN35  H  HNH2  0   0.388  -3.5021   5.2142  -1.4909
 0U5  HN3A  H  HNH2  0   0.388  -2.2277   5.6249  -0.4221
 0U5  H37   H  HCH3  0   0.240   5.3739  -2.4958  -3.3129
 0U5  H37A  H  HCH3  0   0.240   6.9339  -1.8412  -2.8629
 0U5  H37B  H  HCH3  0   0.245   5.7425  -2.2139  -1.6173
 0U5  H38   H  HCH2  0   0.247  -5.4554   1.1309  -1.3988
 0U5  H38A  H  HCH2  0   0.239  -5.2222  -0.0191  -0.0967
 0U5  H39   H  HCH2  0   0.225  -6.6672   1.4060   1.3929
 0U5  H36   H  HCH2  0   0.229  -6.8903   2.5328   0.0726
 0U5  H40   H  HCH3  0   0.218  -7.7622  -0.4109   0.0457
 0U5  H40A  H  HCH3  0   0.232  -8.8342   0.9731   0.2381
 0U5  H391  H  HCH3  0   0.221  -7.9903   0.7176  -1.2873
 0U5  H21   H  H     0   0.242   4.4842   1.3354  -2.0676
 0U5  H19   H  HCR6  0   0.280   2.9874   3.0649   1.1723

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
 0U5  N01  HN01  single    0.890  0.020  1.040
 0U5  N01  HN0A  single    0.890  0.020  1.040
 0U5  C02  N01   single    1.352  0.020  1.352
 0U5  C02  N36   aromatic  1.330  0.020  1.330
 0U5  C03  C02   aromatic  1.413  0.020  1.413
 0U5  C04  C03   single    1.506  0.020  1.506
 0U5  C04  H04   single    0.970  0.020  1.090
 0U5  C04  H04A  single    0.970  0.020  1.090
 0U5  C05  C04   single    1.513  0.020  1.513
 0U5  C05  C31   aromatic  1.382  0.020  1.382
 0U5  C06  C05   aromatic  1.395  0.020  1.395
 0U5  C06  H06   single    0.930  0.020  1.080
 0U5  C07  C06   aromatic  1.389  0.020  1.389
 0U5  C07  C10   aromatic  1.403  0.020  1.403
 0U5  O08  C07   single    1.343  0.020  1.343
 0U5  C09  O08   single    1.414  0.020  1.414
 0U5  C09  H09   single    0.970  0.020  1.090
 0U5  C09  H09A  single    0.970  0.020  1.090
 0U5  C09  H09B  single    0.970  0.020  1.090
 0U5  C10  C13   aromatic  1.397  0.020  1.397
 0U5  O11  C10   single    1.359  0.020  1.359
 0U5  C12  O11   single    1.424  0.020  1.424
 0U5  C12  H12   single    0.970  0.020  1.090
 0U5  C12  H12A  single    0.970  0.020  1.090
 0U5  C12  H12B  single    0.970  0.020  1.090
 0U5  C13  C14   single    1.461  0.020  1.461
 0U5  C13  C31   aromatic  1.399  0.020  1.399
 0U5  C14  C15   double    1.338  0.020  1.338
 0U5  C14  H14   single    0.930  0.020  1.080
 0U5  C15  C16   single    1.476  0.020  1.476
 0U5  C15  H15   single    0.930  0.020  1.080
 0U5  C16  N17   single    1.375  0.020  1.375
 0U5  N17  C20   single    1.471  0.020  1.471
 0U5  N17  N18   single    1.354  0.020  1.354
 0U5  N18  C19   double    1.275  0.020  1.275
 0U5  C19  C25   single    1.451  0.020  1.451
 0U5  C20  C24   single    1.505  0.020  1.505
 0U5  C20  H20   single    0.970  0.020  1.090
 0U5  C21  C20   single    1.503  0.020  1.503
 0U5  C21  H21   single    0.930  0.020  1.080
 0U5  C22  C21   double    1.335  0.020  1.335
 0U5  C22  C37   single    1.498  0.020  1.498
 0U5  C23  C22   single    1.500  0.020  1.500
 0U5  C23  H23   single    0.970  0.020  1.090
 0U5  C23  H23A  single    0.970  0.020  1.090
 0U5  C23  H22   single    0.970  0.020  1.090
 0U5  C24  C29   aromatic  1.386  0.020  1.386
 0U5  C24  C25   aromatic  1.392  0.020  1.392
 0U5  C25  C26   aromatic  1.394  0.020  1.394
 0U5  C26  C27   aromatic  1.385  0.020  1.385
 0U5  C26  H26   single    0.930  0.020  1.080
 0U5  C27  H27   single    0.930  0.020  1.080
 0U5  C28  C27   aromatic  1.391  0.020  1.391
 0U5  C28  H28   single    0.930  0.020  1.080
 0U5  C29  C28   aromatic  1.389  0.020  1.389
 0U5  C29  H29   single    0.930  0.020  1.080
 0U5  O30  C16   double    1.221  0.020  1.221
 0U5  C31  H31   single    0.930  0.020  1.080
 0U5  C32  C03   aromatic  1.387  0.020  1.387
 0U5  C32  N33   aromatic  1.335  0.020  1.335
 0U5  N33  C34   aromatic  1.331  0.020  1.331
 0U5  C34  N35   single    1.353  0.020  1.353
 0U5  C34  N36   aromatic  1.330  0.020  1.330
 0U5  N35  HN35  single    0.890  0.020  1.040
 0U5  N35  HN3A  single    0.890  0.020  1.040
 0U5  C37  H37   single    0.970  0.020  1.090
 0U5  C37  H37A  single    0.970  0.020  1.090
 0U5  C37  H37B  single    0.970  0.020  1.090
 0U5  C38  C32   single    1.502  0.020  1.502
 0U5  C38  C39   single    1.531  0.020  1.531
 0U5  C38  H38   single    0.970  0.020  1.090
 0U5  C38  H38A  single    0.970  0.020  1.090
 0U5  C39  H39   single    0.970  0.020  1.090
 0U5  C39  H36   single    0.970  0.020  1.090
 0U5  C40  C39   single    1.521  0.020  1.521
 0U5  C40  H40   single    0.970  0.020  1.090
 0U5  C40  H40A  single    0.970  0.020  1.090
 0U5  C40  H391  single    0.970  0.020  1.090
 0U5  C19  H19   single    0.930  0.020  1.080

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
 0U5  HN0A  N01  HN01  115.50  3.000
 0U5  HN0A  N01  C02   120.55  3.000
 0U5  HN01  N01  C02   117.28  3.000
 0U5  N36   C02  C03   122.06  3.000
 0U5  C03   C02  N01   122.07  3.000
 0U5  N36   C02  N01   115.84  3.000
 0U5  C32   C03  C04   122.14  3.000
 0U5  C32   C03  C02   115.13  3.000
 0U5  C04   C03  C02   122.71  3.000
 0U5  H04A  C04  H04   104.13  3.000
 0U5  H04A  C04  C05   109.16  3.000
 0U5  H04   C04  C05   109.10  3.000
 0U5  C05   C04  C03   113.36  3.000
 0U5  H04A  C04  C03   109.95  3.000
 0U5  H04   C04  C03   110.72  3.000
 0U5  C31   C05  C06   119.20  3.000
 0U5  C06   C05  C04   120.05  3.000
 0U5  C31   C05  C04   120.75  3.000
 0U5  H06   C06  C07   120.52  3.000
 0U5  C07   C06  C05   120.74  3.000
 0U5  H06   C06  C05   118.73  3.000
 0U5  C10   C07  O08   115.86  3.000
 0U5  O08   C07  C06   124.60  3.000
 0U5  C10   C07  C06   119.54  3.000
 0U5  C09   O08  C07   118.41  3.000
 0U5  H09B  C09  H09A  108.89  3.000
 0U5  H09B  C09  H09   108.77  3.000
 0U5  H09A  C09  H09   108.82  3.000
 0U5  H09B  C09  O08   111.93  3.000
 0U5  H09A  C09  O08   111.89  3.000
 0U5  H09   C09  O08   106.43  3.000
 0U5  C13   C10  O11   120.88  3.000
 0U5  O11   C10  C07   118.91  3.000
 0U5  C13   C10  C07   120.21  3.000
 0U5  C12   O11  C10   114.51  3.000
 0U5  H12B  C12  H12A  108.77  3.000
 0U5  H12B  C12  H12   108.82  3.000
 0U5  H12A  C12  H12   108.85  3.000
 0U5  H12B  C12  O11   111.39  3.000
 0U5  H12A  C12  O11   111.83  3.000
 0U5  H12   C12  O11   107.10  3.000
 0U5  C31   C13  C14   121.87  3.000
 0U5  C31   C13  C10   118.93  3.000
 0U5  C14   C13  C10   119.19  3.000
 0U5  H14   C14  C15   118.15  3.000
 0U5  H14   C14  C13   116.32  3.000
 0U5  C15   C14  C13   125.53  3.000
 0U5  H15   C15  C16   118.21  3.000
 0U5  H15   C15  C14   122.12  3.000
 0U5  C16   C15  C14   119.67  3.000
 0U5  O30   C16  N17   120.02  3.000
 0U5  O30   C16  C15   122.90  3.000
 0U5  N17   C16  C15   117.06  3.000
 0U5  C20   N17  N18   122.10  3.000
 0U5  N18   N17  C16   118.30  3.000
 0U5  C20   N17  C16   118.65  3.000
 0U5  C19   N18  N17   118.48  3.000
 0U5  H19   C19  C25   119.76  3.000
 0U5  H19   C19  N18   115.82  3.000
 0U5  C25   C19  N18   124.30  3.000
 0U5  H20   C20  C24   108.92  3.000
 0U5  H20   C20  C21   111.05  3.000
 0U5  C24   C20  C21   109.87  3.000
 0U5  C21   C20  N17   110.38  3.000
 0U5  H20   C20  N17   107.01  3.000
 0U5  C24   C20  N17   109.54  3.000
 0U5  H21   C21  C22   118.46  3.000
 0U5  C22   C21  C20   126.99  3.000
 0U5  H21   C21  C20   114.53  3.000
 0U5  C37   C22  C23   114.34  3.000
 0U5  C23   C22  C21   120.43  3.000
 0U5  C37   C22  C21   125.23  3.000
 0U5  H22   C23  H23A  106.49  3.000
 0U5  H22   C23  H23   108.19  3.000
 0U5  H23A  C23  H23   108.06  3.000
 0U5  H22   C23  C22   110.79  3.000
 0U5  H23A  C23  C22   110.67  3.000
 0U5  H23   C23  C22   112.41  3.000
 0U5  C29   C24  C25   119.76  3.000
 0U5  C25   C24  C20   118.43  3.000
 0U5  C29   C24  C20   121.68  3.000
 0U5  C26   C25  C24   120.32  3.000
 0U5  C26   C25  C19   122.15  3.000
 0U5  C24   C25  C19   117.44  3.000
 0U5  H26   C26  C27   120.43  3.000
 0U5  H26   C26  C25   119.80  3.000
 0U5  C27   C26  C25   119.77  3.000
 0U5  H27   C27  C28   120.11  3.000
 0U5  C28   C27  C26   119.85  3.000
 0U5  H27   C27  C26   120.03  3.000
 0U5  H28   C28  C29   119.70  3.000
 0U5  C29   C28  C27   120.37  3.000
 0U5  H28   C28  C27   119.93  3.000
 0U5  H29   C29  C28   120.05  3.000
 0U5  H29   C29  C24   120.03  3.000
 0U5  C28   C29  C24   119.92  3.000
 0U5  H31   C31  C13   119.45  3.000
 0U5  H31   C31  C05   119.17  3.000
 0U5  C13   C31  C05   121.37  3.000
 0U5  C38   C32  N33   115.12  3.000
 0U5  C38   C32  C03   121.72  3.000
 0U5  N33   C32  C03   123.12  3.000
 0U5  C34   N33  C32   116.55  3.000
 0U5  N36   C34  N35   116.87  3.000
 0U5  N36   C34  N33   125.97  3.000
 0U5  N35   C34  N33   117.14  3.000
 0U5  HN3A  N35  HN35  116.96  3.000
 0U5  HN3A  N35  C34   118.61  3.000
 0U5  HN35  N35  C34   118.41  3.000
 0U5  C34   N36  C02   117.16  3.000
 0U5  H37B  C37  H37A  108.04  3.000
 0U5  H37B  C37  H37   107.57  3.000
 0U5  H37A  C37  H37   106.52  3.000
 0U5  H37B  C37  C22   114.07  3.000
 0U5  H37A  C37  C22   110.25  3.000
 0U5  H37   C37  C22   110.08  3.000
 0U5  H38A  C38  H38   106.78  3.000
 0U5  H38A  C38  C39   109.59  3.000
 0U5  H38   C38  C39   109.02  3.000
 0U5  H38A  C38  C32   111.36  3.000
 0U5  H38   C38  C32   108.35  3.000
 0U5  C39   C38  C32   111.59  3.000
 0U5  H36   C39  H39   106.34  3.000
 0U5  H36   C39  C40   110.04  3.000
 0U5  H39   C39  C40   109.63  3.000
 0U5  C40   C39  C38   112.10  3.000
 0U5  H36   C39  C38   108.94  3.000
 0U5  H39   C39  C38   109.62  3.000
 0U5  H391  C40  H40A  107.73  3.000
 0U5  H391  C40  H40   107.57  3.000
 0U5  H40A  C40  H40   107.64  3.000
 0U5  H391  C40  C39   111.22  3.000
 0U5  H40A  C40  C39   111.29  3.000
 0U5  H40   C40  C39   111.21  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
 0U5  CONST_01  N33   C34  N36  C02     0.00   0.0  0
 0U5  CONST_02  N33   C32  C03  C02     0.00   0.0  0
 0U5  CONST_03  C34   N36  C02  C03     0.00   0.0  0
 0U5  CONST_04  C34   N33  C32  C03     0.00   0.0  0
 0U5  CONST_05  C10   C13  C31  C05     0.00   0.0  0
 0U5  CONST_06  C10   C07  C06  C05     0.00   0.0  0
 0U5  CONST_07  C13   C31  C05  C06     0.00   0.0  0
 0U5  CONST_08  C13   C10  C07  C06     0.00   0.0  0
 0U5  CONST_09  C31   C05  C06  C07     0.00   0.0  0
 0U5  CONST_10  C31   C13  C10  C07     0.00   0.0  0
 0U5  CONST_11  C27   C28  C29  C24     0.00   0.0  0
 0U5  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 0U5  CONST_13  C28   C29  C24  C25     0.00   0.0  0
 0U5  CONST_14  C28   C27  C26  C25     0.00   0.0  0
 0U5  CONST_15  C29   C24  C25  C26     0.00   0.0  0
 0U5  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 0U5  CONST_17  N36   C02  C03  C32     0.00   0.0  0
 0U5  CONST_18  N36   C34  N33  C32     0.00   0.0  0
 0U5  CONST_19  C34   N36  C02  N01   180.00   0.0  0
 0U5  CONST_20  C32   C03  C02  N01   180.00   0.0  0
 0U5  CONST_21  N35   C34  N36  C02   180.00   0.0  0
 0U5  CONST_22  C38   C32  C03  C02   180.00   0.0  0
 0U5  CONST_23  N36   C02  C03  C04   180.00   0.0  0
 0U5  CONST_24  N33   C32  C03  C04   180.00   0.0  0
 0U5  CONST_25  C13   C31  C05  C04   180.00   0.0  0
 0U5  CONST_26  C07   C06  C05  C04   180.00   0.0  0
 0U5  CONST_27  C14   C13  C31  C05   180.00   0.0  0
 0U5  CONST_28  O08   C07  C06  C05   180.00   0.0  0
 0U5  CONST_29  O11   C10  C07  C06   180.00   0.0  0
 0U5  CONST_30  C14   C13  C10  C07   180.00   0.0  0
 0U5  CONST_31  C13   C10  C07  O08   180.00   0.0  0
 0U5  CONST_32  C31   C13  C10  O11   180.00   0.0  0
 0U5  CONST_33  N35   C34  N33  C32   180.00   0.0  0
 0U5  CONST_34  C38   C32  N33  C34   180.00   0.0  0
 0U5  CONST_35  H31   C31  C05  C06   180.00   0.0  0
 0U5  CONST_36  H06   C06  C07  C10   180.00   0.0  0
 0U5  CONST_37  H26   C26  C25  C19     0.00   0.0  0
 0U5  CONST_38  H29   C29  C24  C20     0.00   0.0  0
 0U5  CONST_39  H28   C28  C29  C24   180.00   0.0  0
 0U5  CONST_40  H27   C27  C26  C25   180.00   0.0  0
 0U5  CONST_41  C20   N17  C16  C15   180.00   0.0  0
 0U5  CONST_42  N18   N17  C16  C15     0.00   0.0  0
 0U5  CONST_43  O30   C16  N17  N18   180.00   0.0  0
 0U5  CONST_44  O30   C16  N17  C20     0.00   0.0  0
 0U5  CONST_45  HN01  N01  C02  C03   180.00   0.0  0
 0U5  CONST_48  HN3A  N35  C34  N33   180.00   0.0  0
 0U5  CONST_49  C16   C15  C14  C13   180.00   0.0  0
 0U5  CONST_50  H15   C15  C14  C13     0.00   0.0  0
 0U5  CONST_51  H14   C14  C15  C16     0.00   0.0  0
 0U5  Var_01    C25   C19  N18  N17    -3.46  30.0  1
 0U5  Var_02    C24   C25  C19  N18     9.86  30.0  1
 0U5  Var_03    C20   N17  N18  C19   -21.90  30.0  1
 0U5  Var_04    C05   C04  C03  C02   -96.40  30.0  1
 0U5  Var_05    C31   C05  C04  C03    50.34  30.0  1
 0U5  Var_06    C39   C38  C32  C03    91.03  30.0  2
 0U5  Var_07    C10   C07  O08  C09  -179.61  30.0  2
 0U5  Var_08    C15   C14  C13  C10   173.56  30.0  2
 0U5  Var_09    C13   C10  O11  C12   -93.60  30.0  2
 0U5  Var_10    C37   C22  C21  C20     1.14   0.0  2
 0U5  Var_11    N17   C16  C15  C14  -174.08  30.0  2
 0U5  Var_12    C40   C39  C38  C32   178.75  30.0  3
 0U5  Var_13    H09   C09  O08  C07   179.64  30.0  3
 0U5  Var_14    H12   C12  O11  C10  -178.33  30.0  3
 0U5  Var_15    H37   C37  C22  C21   126.50  30.0  3
 0U5  Var_16    H23   C23  C22  C21     1.01  30.0  3
 0U5  Var_17    H40   C40  C39  C38    60.39  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
 0U5  chir_01  C20  N17  C24  C21  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
 0U5  plan-1  N01   0.020
 0U5  plan-1  C02   0.020
 0U5  plan-1  C03   0.020
 0U5  plan-1  C04   0.020
 0U5  plan-1  C32   0.020
 0U5  plan-1  N33   0.020
 0U5  plan-1  C34   0.020
 0U5  plan-1  N35   0.020
 0U5  plan-1  N36   0.020
 0U5  plan-1  C38   0.020
 0U5  plan-2  C13   0.020
 0U5  plan-2  C14   0.020
 0U5  plan-2  C15   0.020
 0U5  plan-2  C16   0.020
 0U5  plan-2  H14   0.020
 0U5  plan-2  H15   0.020
 0U5  plan-3  C20   0.020
 0U5  plan-3  C21   0.020
 0U5  plan-3  C22   0.020
 0U5  plan-3  C23   0.020
 0U5  plan-3  C37   0.020
 0U5  plan-3  H21   0.020
 0U5  plan-4  C04   0.020
 0U5  plan-4  C05   0.020
 0U5  plan-4  C06   0.020
 0U5  plan-4  C07   0.020
 0U5  plan-4  O08   0.020
 0U5  plan-4  C10   0.020
 0U5  plan-4  O11   0.020
 0U5  plan-4  C13   0.020
 0U5  plan-4  C14   0.020
 0U5  plan-4  C31   0.020
 0U5  plan-4  H06   0.020
 0U5  plan-4  H31   0.020
 0U5  plan-5  C19   0.020
 0U5  plan-5  C20   0.020
 0U5  plan-5  C24   0.020
 0U5  plan-5  C25   0.020
 0U5  plan-5  C26   0.020
 0U5  plan-5  C27   0.020
 0U5  plan-5  C28   0.020
 0U5  plan-5  C29   0.020
 0U5  plan-5  H26   0.020
 0U5  plan-5  H27   0.020
 0U5  plan-5  H28   0.020
 0U5  plan-5  H29   0.020
 0U5  plan-6  C15   0.020
 0U5  plan-6  C16   0.020
 0U5  plan-6  N17   0.020
 0U5  plan-6  N18   0.020
 0U5  plan-6  C20   0.020
 0U5  plan-6  O30   0.020
 0U5  plan-7  N01   0.020
 0U5  plan-7  C02   0.020
 0U5  plan-7  HN01  0.020
 0U5  plan-7  HN0A  0.020
 0U5  plan-8  C34   0.020
 0U5  plan-8  N35   0.020
 0U5  plan-8  HN35  0.020
 0U5  plan-8  HN3A  0.020

