# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 14:22:36 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N-(2,6-diethylphenyl)-1-methyl-8-({4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1NC(=O)c2nn(C)c3c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(C)CC6)nc34
#
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
 SVE  SVE  N-(2,6-diethylphenyl)-1-methyl-8-({4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide  ligand  88  49  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SVE
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
 SVE  C1    C  C     0  -0.516    4.1038  -2.4903  -1.2247
 SVE  C2    C  C     0  -0.524    2.8517  -3.2124  -0.7178
 SVE  C3    C  CR56  0  -0.133    4.2988  -1.2323  -0.4464
 SVE  C4    C  CR56  0   0.412    3.2320  -0.5478   0.1004
 SVE  N5    N  NR5   0  -0.343    3.7258   0.5492   0.7214
 SVE  N6    N  N     0  -0.282    5.0321   0.6117   0.6116
 SVE  C7    C  CR5   0   0.080    5.4069  -0.4492  -0.0992
 SVE  C8    C  C     0   0.513    6.8264  -0.6902  -0.4254
 SVE  N9    N  NH1   0  -0.756    7.6970   0.1451   0.1753
 SVE  O10   O  O     0  -0.472    7.1592  -1.5841  -1.1885
 SVE  C11   C  CH3   0  -0.519    3.0063   1.5791   1.4426
 SVE  C12   C  CR66  0   0.272    1.8601  -0.9808  -0.0583
 SVE  C13   C  CR66  0  -0.030    1.6800  -2.2914  -0.5267
 SVE  C14   C  CR16  0  -0.029    0.3638  -2.6535  -0.7212
 SVE  N15   N  N     0  -0.466   -0.6656  -1.8464  -0.4737
 SVE  C16   C  CR6   0   0.621   -0.3731  -0.6416  -0.0158
 SVE  N17   N  N     0  -0.488    0.8540  -0.1637   0.1936
 SVE  N18   N  NH1   0  -0.774   -1.3639   0.2542   0.2911
 SVE  C19   C  CR6   0   0.329   -2.7350   0.1461   0.2361
 SVE  C20   C  CR6   0   0.254   -3.5031   1.2121   0.7353
 SVE  C21   C  CR16  0  -0.326   -4.8768   1.2274   0.6697
 SVE  C22   C  CR6   0  -0.053   -5.5649   0.1363   0.1482
 SVE  C23   C  CR16  0  -0.285   -4.8215  -0.9345  -0.3360
 SVE  C24   C  CR16  0  -0.310   -3.4380  -0.9335  -0.3074
 SVE  O25   O  O2    0  -0.529   -2.8296   2.3177   1.2462
 SVE  C26   C  C     0   0.545   -7.0559   0.2072   0.1032
 SVE  N27   N  NH1   0  -0.661   -7.7007  -0.9688   0.0587
 SVE  O28   O  O     0  -0.493   -7.6288   1.2902   0.1247
 SVE  C29   C  CH1   0  -0.074   -9.1388  -1.1085  -0.0427
 SVE  C30   C  CH2   0  -0.444   -9.6389  -2.1951   0.9012
 SVE  C31   C  CH2   0  -0.281  -11.1414  -2.3772   0.7527
 SVE  N32   N  NT    0  -0.408  -11.5040  -2.6889  -0.6167
 SVE  C33   C  CH2   0  -0.283  -11.0870  -1.6351  -1.5222
 SVE  C34   C  CH2   0  -0.427   -9.5814  -1.4261  -1.4689
 SVE  C35   C  CH3   0  -0.518  -12.9184  -2.9579  -0.7366
 SVE  C36   C  CT    0   1.082   -2.7315   2.4330   2.5824
 SVE  F37   F  F     0  -0.298   -2.1605   1.3672   3.1446
 SVE  F38   F  F     0  -0.273   -1.9851   3.4943   2.8344
 SVE  F39   F  F     0  -0.292   -3.9119   2.5991   3.1759
 SVE  C40   C  CR6   0   0.196    9.1019   0.0684  -0.0103
 SVE  C41   C  CR6   0   0.134    9.8836  -0.5573   0.9641
 SVE  C42   C  CR16  0  -0.353   11.2631  -0.6055   0.7771
 SVE  C43   C  CR16  0  -0.216   11.8468  -0.0532  -0.3507
 SVE  C44   C  CR16  0  -0.358   11.0548   0.5670  -1.3054
 SVE  C45   C  CR6   0   0.137    9.6742   0.6434  -1.1500
 SVE  C46   C  CH2   0  -0.508    8.8501   1.3850  -2.1670
 SVE  C47   C  CH3   0  -0.654    8.4755   2.7912  -1.7007
 SVE  C48   C  CH2   0  -0.497    9.2766  -1.2102   2.1764
 SVE  C49   C  CH3   0  -0.661    8.9513  -2.6830   1.9303
 SVE  H10   H  H     0   0.265    4.9682  -3.1454  -1.1368
 SVE  H11   H  H     0   0.258    4.0014  -2.2494  -2.2874
 SVE  H20   H  H     0   0.266    2.5836  -4.0248  -1.3943
 SVE  H21   H  H     0   0.263    3.0853  -3.6748   0.2471
 SVE  H111  H  HCH3  0   0.264    2.3329   1.1300   2.1667
 SVE  H112  H  HCH3  0   0.271    3.7377   2.1928   1.9581
 SVE  H113  H  HCH3  0   0.265    2.4276   2.1942   0.7584
 SVE  H9    H  HNH1  0   0.411    7.3262   0.8345   0.8132
 SVE  H14   H  HCR6  0   0.274    0.1156  -3.6423  -1.0930
 SVE  H18   H  HNH1  0   0.407   -0.9925   1.1421   0.5916
 SVE  H24   H  HCR6  0   0.303   -2.8982  -1.7723  -0.7127
 SVE  H22   H  HCR6  0   0.281   -5.4211   2.0930   1.0224
 SVE  H23   H  HCR6  0   0.263   -5.3061  -1.7905  -0.7877
 SVE  H27   H  HNH1  0   0.403   -7.1651  -1.8208   0.1082
 SVE  H29   H  HCH1  0   0.244   -9.5801  -0.1553   0.2570
 SVE  H301  H  HCH2  0   0.224   -9.1383  -3.1411   0.6699
 SVE  H302  H  HCH2  0   0.245   -9.3996  -1.9400   1.9355
 SVE  H341  H  HCH2  0   0.240   -9.3003  -0.6127  -2.1414
 SVE  H342  H  HCH2  0   0.221   -9.0699  -2.3296  -1.8147
 SVE  H311  H  HCH2  0   0.239  -11.4764  -3.1925   1.3983
 SVE  H312  H  HCH2  0   0.188  -11.6567  -1.4655   1.1061
 SVE  H331  H  HCH2  0   0.239  -11.3862  -1.9045  -2.5378
 SVE  H332  H  HCH2  0   0.187  -11.5922  -0.6801  -1.2869
 SVE  H351  H  HCH3  0   0.190  -13.5501  -2.0967  -0.4661
 SVE  H352  H  HCH3  0   0.232  -13.1618  -3.2383  -1.7624
 SVE  H353  H  HCH3  0   0.232  -13.1988  -3.7885  -0.0867
 SVE  H42   H  HCR6  0   0.248   11.8808  -1.0855   1.5273
 SVE  H481  H  HCH2  0   0.244    9.9822  -1.1343   3.0064
 SVE  H482  H  HCH2  0   0.235    8.3746  -0.6826   2.4890
 SVE  H43   H  HCR6  0   0.253   12.9200  -0.1004  -0.4852
 SVE  H44   H  HCR6  0   0.249   11.5124   1.0074  -2.1832
 SVE  H461  H  HCH2  0   0.245    9.4260   1.4600  -3.0916
 SVE  H462  H  HCH2  0   0.244    7.9458   0.8297  -2.4195
 SVE  H471  H  HCH3  0   0.233    7.9205   3.3187  -2.4771
 SVE  H472  H  HCH3  0   0.221    7.8511   2.7654  -0.8074
 SVE  H473  H  HCH3  0   0.226    9.3658   3.3771  -1.4700
 SVE  H491  H  HCH3  0   0.230    8.2304  -2.8054   1.1224
 SVE  H492  H  HCH3  0   0.226    9.8496  -3.2388   1.6585
 SVE  H493  H  HCH3  0   0.232    8.5326  -3.1425   2.8261

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
 SVE  C1   C2    single    1.532  0.020  1.532
 SVE  C1   C3    single    1.492  0.020  1.492
 SVE  C2   C13   single    1.503  0.020  1.503
 SVE  C3   C4    aromatic  1.380  0.020  1.380
 SVE  C3   C7    aromatic  1.401  0.020  1.401
 SVE  C4   N5    aromatic  1.354  0.020  1.354
 SVE  C4   C12   aromatic  1.447  0.020  1.447
 SVE  N5   N6    aromatic  1.312  0.020  1.312
 SVE  N5   C11   single    1.449  0.020  1.449
 SVE  N6   C7    aromatic  1.331  0.020  1.331
 SVE  C7   C8    single    1.476  0.020  1.476
 SVE  C8   N9    single    1.348  0.020  1.348
 SVE  C8   O10   double    1.222  0.020  1.222
 SVE  N9   C40   single    1.419  0.020  1.419
 SVE  C12  C13   aromatic  1.403  0.020  1.403
 SVE  C12  N17   aromatic  1.320  0.020  1.320
 SVE  C13  C14   aromatic  1.379  0.020  1.379
 SVE  C14  N15   aromatic  1.331  0.020  1.331
 SVE  N15  C16   aromatic  1.322  0.020  1.322
 SVE  C16  N17   aromatic  1.333  0.020  1.333
 SVE  C16  N18   single    1.371  0.020  1.371
 SVE  N18  C19   single    1.376  0.020  1.376
 SVE  C19  C20   aromatic  1.406  0.020  1.406
 SVE  C19  C24   aromatic  1.398  0.020  1.398
 SVE  C20  C21   aromatic  1.375  0.020  1.375
 SVE  C20  O25   single    1.392  0.020  1.392
 SVE  C21  C22   aromatic  1.391  0.020  1.391
 SVE  C22  C23   aromatic  1.391  0.020  1.391
 SVE  C22  C26   single    1.493  0.020  1.493
 SVE  C23  C24   aromatic  1.384  0.020  1.384
 SVE  O25  C36   single    1.345  0.020  1.345
 SVE  C26  N27   single    1.342  0.020  1.342
 SVE  C26  O28   double    1.225  0.020  1.225
 SVE  N27  C29   single    1.448  0.020  1.448
 SVE  C29  C30   single    1.524  0.020  1.524
 SVE  C29  C34   single    1.527  0.020  1.527
 SVE  C30  C31   single    1.521  0.020  1.521
 SVE  C31  N32   single    1.451  0.020  1.451
 SVE  N32  C33   single    1.451  0.020  1.451
 SVE  N32  C35   single    1.445  0.020  1.445
 SVE  C33  C34   single    1.521  0.020  1.521
 SVE  C36  F37   single    1.333  0.020  1.333
 SVE  C36  F38   single    1.322  0.020  1.322
 SVE  C36  F39   single    1.332  0.020  1.332
 SVE  C40  C41   aromatic  1.397  0.020  1.397
 SVE  C40  C45   aromatic  1.399  0.020  1.399
 SVE  C41  C42   aromatic  1.393  0.020  1.393
 SVE  C41  C48   single    1.505  0.020  1.505
 SVE  C42  C43   aromatic  1.385  0.020  1.385
 SVE  C43  C44   aromatic  1.387  0.020  1.387
 SVE  C44  C45   aromatic  1.391  0.020  1.391
 SVE  C45  C46   single    1.504  0.020  1.504
 SVE  C46  C47   single    1.528  0.020  1.528
 SVE  C48  C49   single    1.528  0.020  1.528
 SVE  C1   H10   single    0.970  0.020  1.090
 SVE  C1   H11   single    0.970  0.020  1.090
 SVE  C2   H20   single    0.970  0.020  1.090
 SVE  C2   H21   single    0.970  0.020  1.090
 SVE  C11  H111  single    0.970  0.020  1.090
 SVE  C11  H112  single    0.970  0.020  1.090
 SVE  C11  H113  single    0.970  0.020  1.090
 SVE  N9   H9    single    0.860  0.020  1.020
 SVE  C14  H14   single    0.930  0.020  1.080
 SVE  N18  H18   single    0.860  0.020  1.020
 SVE  C24  H24   single    0.930  0.020  1.080
 SVE  C21  H22   single    0.930  0.020  1.080
 SVE  C23  H23   single    0.930  0.020  1.080
 SVE  N27  H27   single    0.860  0.020  1.020
 SVE  C29  H29   single    0.970  0.020  1.090
 SVE  C30  H301  single    0.970  0.020  1.090
 SVE  C30  H302  single    0.970  0.020  1.090
 SVE  C34  H341  single    0.970  0.020  1.090
 SVE  C34  H342  single    0.970  0.020  1.090
 SVE  C31  H311  single    0.970  0.020  1.090
 SVE  C31  H312  single    0.970  0.020  1.090
 SVE  C33  H331  single    0.970  0.020  1.090
 SVE  C33  H332  single    0.970  0.020  1.090
 SVE  C35  H351  single    0.970  0.020  1.090
 SVE  C35  H352  single    0.970  0.020  1.090
 SVE  C35  H353  single    0.970  0.020  1.090
 SVE  C42  H42   single    0.930  0.020  1.080
 SVE  C48  H481  single    0.970  0.020  1.090
 SVE  C48  H482  single    0.970  0.020  1.090
 SVE  C43  H43   single    0.930  0.020  1.080
 SVE  C44  H44   single    0.930  0.020  1.080
 SVE  C46  H461  single    0.970  0.020  1.090
 SVE  C46  H462  single    0.970  0.020  1.090
 SVE  C47  H471  single    0.970  0.020  1.090
 SVE  C47  H472  single    0.970  0.020  1.090
 SVE  C47  H473  single    0.970  0.020  1.090
 SVE  C49  H491  single    0.970  0.020  1.090
 SVE  C49  H492  single    0.970  0.020  1.090
 SVE  C49  H493  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
 SVE  H11   C1   H10   106.58  3.000
 SVE  H11   C1   C3    109.46  3.000
 SVE  H10   C1   C3    111.20  3.000
 SVE  H11   C1   C2    110.40  3.000
 SVE  H10   C1   C2    109.80  3.000
 SVE  C3    C1   C2    109.37  3.000
 SVE  H21   C2   H20   106.52  3.000
 SVE  H21   C2   C13   108.25  3.000
 SVE  H20   C2   C13   110.10  3.000
 SVE  H21   C2   C1    108.44  3.000
 SVE  H20   C2   C1    110.29  3.000
 SVE  C13   C2   C1    112.99  3.000
 SVE  C7    C3   C4    103.65  3.000
 SVE  C7    C3   C1    134.76  3.000
 SVE  C4    C3   C1    121.58  3.000
 SVE  C12   C4   N5    129.67  3.000
 SVE  C12   C4   C3    122.74  3.000
 SVE  N5    C4   C3    107.55  3.000
 SVE  C11   N5   N6    120.14  3.000
 SVE  C11   N5   C4    128.56  3.000
 SVE  N6    N5   C4    111.30  3.000
 SVE  C7    N6   N5    106.68  3.000
 SVE  C8    C7   N6    121.26  3.000
 SVE  C8    C7   C3    127.93  3.000
 SVE  N6    C7   C3    110.81  3.000
 SVE  O10   C8   N9    123.78  3.000
 SVE  O10   C8   C7    121.30  3.000
 SVE  N9    C8   C7    114.93  3.000
 SVE  H9    N9   C40   118.88  3.000
 SVE  H9    N9   C8    117.87  3.000
 SVE  C40   N9   C8    123.21  3.000
 SVE  H113  C11  H112  109.75  3.000
 SVE  H113  C11  H111  108.88  3.000
 SVE  H112  C11  H111  109.58  3.000
 SVE  H113  C11  N5    110.70  3.000
 SVE  H112  C11  N5    107.69  3.000
 SVE  H111  C11  N5    110.23  3.000
 SVE  N17   C12  C13   122.94  3.000
 SVE  N17   C12  C4    121.08  3.000
 SVE  C13   C12  C4    115.95  3.000
 SVE  C14   C13  C12   114.51  3.000
 SVE  C14   C13  C2    124.43  3.000
 SVE  C12   C13  C2    120.98  3.000
 SVE  H14   C14  N15   116.06  3.000
 SVE  H14   C14  C13   120.39  3.000
 SVE  N15   C14  C13   123.55  3.000
 SVE  C16   N15  C14   116.48  3.000
 SVE  N18   C16  N17   113.32  3.000
 SVE  N18   C16  N15   120.89  3.000
 SVE  N17   C16  N15   125.79  3.000
 SVE  C16   N17  C12   116.71  3.000
 SVE  H18   N18  C19   116.61  3.000
 SVE  H18   N18  C16   112.09  3.000
 SVE  C19   N18  C16   131.29  3.000
 SVE  C24   C19  C20   116.67  3.000
 SVE  C24   C19  N18   125.24  3.000
 SVE  C20   C19  N18   118.07  3.000
 SVE  O25   C20  C21   119.48  3.000
 SVE  O25   C20  C19   117.93  3.000
 SVE  C21   C20  C19   122.50  3.000
 SVE  H22   C21  C22   120.06  3.000
 SVE  H22   C21  C20   119.73  3.000
 SVE  C22   C21  C20   120.21  3.000
 SVE  C26   C22  C23   124.04  3.000
 SVE  C26   C22  C21   117.90  3.000
 SVE  C23   C22  C21   118.03  3.000
 SVE  H23   C23  C24   117.19  3.000
 SVE  H23   C23  C22   120.99  3.000
 SVE  C24   C23  C22   121.78  3.000
 SVE  H24   C24  C23   119.53  3.000
 SVE  H24   C24  C19   119.72  3.000
 SVE  C23   C24  C19   120.75  3.000
 SVE  C36   O25  C20   117.91  3.000
 SVE  O28   C26  N27   123.40  3.000
 SVE  O28   C26  C22   120.54  3.000
 SVE  N27   C26  C22   116.05  3.000
 SVE  H27   N27  C29   116.73  3.000
 SVE  H27   N27  C26   118.95  3.000
 SVE  C29   N27  C26   124.33  3.000
 SVE  H29   C29  C34   108.71  3.000
 SVE  H29   C29  C30   108.65  3.000
 SVE  C34   C29  C30   109.58  3.000
 SVE  H29   C29  N27   107.32  3.000
 SVE  C34   C29  N27   111.92  3.000
 SVE  C30   C29  N27   110.56  3.000
 SVE  H302  C30  H301  107.56  3.000
 SVE  H302  C30  C31   109.70  3.000
 SVE  H301  C30  C31   109.13  3.000
 SVE  H302  C30  C29   110.38  3.000
 SVE  H301  C30  C29   109.58  3.000
 SVE  C31   C30  C29   110.44  3.000
 SVE  H312  C31  H311  106.48  3.000
 SVE  H312  C31  N32   111.26  3.000
 SVE  H311  C31  N32   108.71  3.000
 SVE  H312  C31  C30   109.31  3.000
 SVE  H311  C31  C30   109.55  3.000
 SVE  N32   C31  C30   111.40  3.000
 SVE  C35   N32  C33   111.40  3.000
 SVE  C35   N32  C31   111.29  3.000
 SVE  C33   N32  C31   111.18  3.000
 SVE  H332  C33  H331  106.60  3.000
 SVE  H332  C33  C34   109.03  3.000
 SVE  H331  C33  C34   109.73  3.000
 SVE  H332  C33  N32   111.30  3.000
 SVE  H331  C33  N32   108.81  3.000
 SVE  C34   C33  N32   111.26  3.000
 SVE  H342  C34  H341  107.46  3.000
 SVE  H342  C34  C33   109.77  3.000
 SVE  H341  C34  C33   109.61  3.000
 SVE  H342  C34  C29   109.35  3.000
 SVE  H341  C34  C29   110.22  3.000
 SVE  C33   C34  C29   110.38  3.000
 SVE  H353  C35  H352  107.88  3.000
 SVE  H353  C35  H351  107.55  3.000
 SVE  H352  C35  H351  107.69  3.000
 SVE  H353  C35  N32   110.11  3.000
 SVE  H352  C35  N32   110.13  3.000
 SVE  H351  C35  N32   113.29  3.000
 SVE  F39   C36  F38   108.39  3.000
 SVE  F39   C36  F37   106.95  3.000
 SVE  F38   C36  F37   108.64  3.000
 SVE  F39   C36  O25   112.88  3.000
 SVE  F38   C36  O25   107.42  3.000
 SVE  F37   C36  O25   112.44  3.000
 SVE  C45   C40  C41   121.56  3.000
 SVE  C45   C40  N9    119.30  3.000
 SVE  C41   C40  N9    119.13  3.000
 SVE  C48   C41  C42   119.51  3.000
 SVE  C48   C41  C40   122.04  3.000
 SVE  C42   C41  C40   118.42  3.000
 SVE  H42   C42  C43   120.01  3.000
 SVE  H42   C42  C41   119.13  3.000
 SVE  C43   C42  C41   120.86  3.000
 SVE  H43   C43  C44   120.01  3.000
 SVE  H43   C43  C42   120.11  3.000
 SVE  C44   C43  C42   119.88  3.000
 SVE  H44   C44  C45   119.16  3.000
 SVE  H44   C44  C43   119.89  3.000
 SVE  C45   C44  C43   120.96  3.000
 SVE  C46   C45  C44   119.68  3.000
 SVE  C46   C45  C40   121.95  3.000
 SVE  C44   C45  C40   118.31  3.000
 SVE  H462  C46  H461  106.03  3.000
 SVE  H462  C46  C47   109.62  3.000
 SVE  H461  C46  C47   108.94  3.000
 SVE  H462  C46  C45   111.08  3.000
 SVE  H461  C46  C45   108.51  3.000
 SVE  C47   C46  C45   112.43  3.000
 SVE  H473  C47  H472  107.88  3.000
 SVE  H473  C47  H471  107.83  3.000
 SVE  H472  C47  H471  107.66  3.000
 SVE  H473  C47  C46   111.03  3.000
 SVE  H472  C47  C46   111.64  3.000
 SVE  H471  C47  C46   110.65  3.000
 SVE  H482  C48  H481  106.43  3.000
 SVE  H482  C48  C49   109.65  3.000
 SVE  H481  C48  C49   109.08  3.000
 SVE  H482  C48  C41   110.77  3.000
 SVE  H481  C48  C41   108.75  3.000
 SVE  C49   C48  C41   111.98  3.000
 SVE  H493  C49  H492  107.84  3.000
 SVE  H493  C49  H491  107.92  3.000
 SVE  H492  C49  H491  107.63  3.000
 SVE  H493  C49  C48   110.83  3.000
 SVE  H492  C49  C48   110.85  3.000
 SVE  H491  C49  C48   111.61  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
 SVE  CONST_01  N6    N5   C4   C3      0.00   0.0  0
 SVE  CONST_02  C13   C12  C4   C3      0.00   0.0  0
 SVE  CONST_04  N5    N6   C7   C3      0.00   0.0  0
 SVE  CONST_05  N6    C7   C3   C4      0.00   0.0  0
 SVE  CONST_06  C7    N6   N5   C4      0.00   0.0  0
 SVE  CONST_07  C14   C13  C12  C4    180.00   0.0  0
 SVE  CONST_08  C16   N17  C12  C4    180.00   0.0  0
 SVE  CONST_09  C7    C3   C4   N5      0.00   0.0  0
 SVE  CONST_10  C13   C12  C4   N5    180.00   0.0  0
 SVE  CONST_11  N17   C12  C4   N5      0.00   0.0  0
 SVE  CONST_12  C12   C4   N5   N6    180.00   0.0  0
 SVE  CONST_13  C12   C4   C3   C7    180.00   0.0  0
 SVE  CONST_14  N15   C14  C13  C12     0.00   0.0  0
 SVE  CONST_15  N15   C16  N17  C12     0.00   0.0  0
 SVE  CONST_16  C16   N17  C12  C13     0.00   0.0  0
 SVE  CONST_17  C16   N15  C14  C13     0.00   0.0  0
 SVE  CONST_18  N17   C12  C13  C14     0.00   0.0  0
 SVE  CONST_19  N17   C16  N15  C14     0.00   0.0  0
 SVE  CONST_20  C22   C21  C20  C19     0.00   0.0  0
 SVE  CONST_21  C22   C23  C24  C19     0.00   0.0  0
 SVE  CONST_22  C23   C24  C19  C20     0.00   0.0  0
 SVE  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 SVE  CONST_24  C24   C19  C20  C21     0.00   0.0  0
 SVE  CONST_25  C24   C23  C22  C21     0.00   0.0  0
 SVE  CONST_26  C43   C42  C41  C40     0.00   0.0  0
 SVE  CONST_27  C43   C44  C45  C40     0.00   0.0  0
 SVE  CONST_28  C44   C45  C40  C41     0.00   0.0  0
 SVE  CONST_29  C44   C43  C42  C41     0.00   0.0  0
 SVE  CONST_30  C45   C40  C41  C42     0.00   0.0  0
 SVE  CONST_31  C45   C44  C43  C42     0.00   0.0  0
 SVE  CONST_32  C8    C7   C3   C1      0.00   0.0  0
 SVE  CONST_33  C11   N5   C4   C3    180.00   0.0  0
 SVE  CONST_34  C8    C7   C3   C4    180.00   0.0  0
 SVE  CONST_35  C8    C7   N6   N5    180.00   0.0  0
 SVE  CONST_36  C11   N5   N6   C7    180.00   0.0  0
 SVE  CONST_37  C42   C41  C40  N9    180.00   0.0  0
 SVE  CONST_38  C44   C45  C40  N9    180.00   0.0  0
 SVE  CONST_39  C12   C4   N5   C11     0.00   0.0  0
 SVE  CONST_40  N18   C16  N17  C12   180.00   0.0  0
 SVE  CONST_41  N18   C16  N15  C14   180.00   0.0  0
 SVE  CONST_42  C21   C20  C19  N18   180.00   0.0  0
 SVE  CONST_43  C23   C24  C19  N18   180.00   0.0  0
 SVE  CONST_44  C26   C22  C21  C20   180.00   0.0  0
 SVE  CONST_45  O25   C20  C21  C22   180.00   0.0  0
 SVE  CONST_46  O25   C20  C19  C24   180.00   0.0  0
 SVE  CONST_47  C26   C22  C23  C24   180.00   0.0  0
 SVE  CONST_48  C46   C45  C40  C41   180.00   0.0  0
 SVE  CONST_49  C48   C41  C42  C43   180.00   0.0  0
 SVE  CONST_50  C46   C45  C44  C43   180.00   0.0  0
 SVE  CONST_51  C48   C41  C40  C45   180.00   0.0  0
 SVE  CONST_52  H14   C14  C13  C2      0.00   0.0  0
 SVE  CONST_53  H22   C21  C20  C19   180.00   0.0  0
 SVE  CONST_54  H23   C23  C24  C19   180.00   0.0  0
 SVE  CONST_55  H24   C24  C19  C20   180.00   0.0  0
 SVE  CONST_56  H42   C42  C41  C40   180.00   0.0  0
 SVE  CONST_57  H44   C44  C45  C40   180.00   0.0  0
 SVE  CONST_58  H43   C43  C42  C41   180.00   0.0  0
 SVE  CONST_59  C40   N9   C8   C7    180.00   0.0  0
 SVE  CONST_60  C29   N27  C26  C22   180.00   0.0  0
 SVE  CONST_64  C40   N9   C8   O10     0.00   0.0  0
 SVE  CONST_65  C29   N27  C26  O28     0.00   0.0  0
 SVE  CONST_66  H27   N27  C26  C22     0.00   0.0  0
 SVE  Var_01    C12   C13  C2   C1    -36.34  30.0  1
 SVE  Var_02    C4    C3   C1   C2    -29.03  30.0  1
 SVE  Var_03    C13   C2   C1   C3     45.31  30.0  1
 SVE  Var_04    N32   C31  C30  C29    56.87  30.0  1
 SVE  Var_05    N32   C33  C34  C29   -57.07  30.0  1
 SVE  Var_06    C33   N32  C31  C30   -59.40  30.0  1
 SVE  Var_07    C34   C33  N32  C31    59.50  30.0  1
 SVE  Var_08    C19   N18  C16  N15     1.22  30.0  2
 SVE  Var_09    C20   C19  N18  C16   174.38  30.0  2
 SVE  Var_10    N9    C8   C7   C3   -172.38  30.0  2
 SVE  Var_11    N27   C26  C22  C21  -157.17  30.0  2
 SVE  Var_12    C49   C48  C41  C40    90.12  30.0  2
 SVE  Var_13    C47   C46  C45  C40    77.29  30.0  2
 SVE  Var_14    H111  C11  N5   C4     50.07  30.0  2
 SVE  Var_15    H351  C35  N32  C31    62.14  30.0  3
 SVE  Var_16    F37   C36  O25  C20    56.43  30.0  3
 SVE  Var_17    H491  C49  C48  C41   -60.87  30.0  3
 SVE  Var_18    H471  C47  C46  C45   177.30  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
 SVE  chir_01  C29  N27  C30  C34  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
 SVE  plan-1  N18  0.020
 SVE  plan-1  C19  0.020
 SVE  plan-1  C20  0.020
 SVE  plan-1  C21  0.020
 SVE  plan-1  C22  0.020
 SVE  plan-1  C23  0.020
 SVE  plan-1  C24  0.020
 SVE  plan-1  O25  0.020
 SVE  plan-1  C26  0.020
 SVE  plan-1  H24  0.020
 SVE  plan-1  H22  0.020
 SVE  plan-1  H23  0.020
 SVE  plan-2  C1   0.020
 SVE  plan-2  C3   0.020
 SVE  plan-2  C4   0.020
 SVE  plan-2  N5   0.020
 SVE  plan-2  N6   0.020
 SVE  plan-2  C7   0.020
 SVE  plan-2  C8   0.020
 SVE  plan-2  C11  0.020
 SVE  plan-2  C12  0.020
 SVE  plan-3  C2   0.020
 SVE  plan-3  C4   0.020
 SVE  plan-3  C12  0.020
 SVE  plan-3  C13  0.020
 SVE  plan-3  C14  0.020
 SVE  plan-3  N15  0.020
 SVE  plan-3  C16  0.020
 SVE  plan-3  N17  0.020
 SVE  plan-3  N18  0.020
 SVE  plan-3  H14  0.020
 SVE  plan-4  N9   0.020
 SVE  plan-4  C40  0.020
 SVE  plan-4  C41  0.020
 SVE  plan-4  C42  0.020
 SVE  plan-4  C43  0.020
 SVE  plan-4  C44  0.020
 SVE  plan-4  C45  0.020
 SVE  plan-4  C46  0.020
 SVE  plan-4  C48  0.020
 SVE  plan-4  H42  0.020
 SVE  plan-4  H43  0.020
 SVE  plan-4  H44  0.020
 SVE  plan-5  C7   0.020
 SVE  plan-5  C8   0.020
 SVE  plan-5  N9   0.020
 SVE  plan-5  O10  0.020
 SVE  plan-5  C40  0.020
 SVE  plan-5  H9   0.020
 SVE  plan-6  C22  0.020
 SVE  plan-6  C26  0.020
 SVE  plan-6  N27  0.020
 SVE  plan-6  O28  0.020
 SVE  plan-6  C29  0.020
 SVE  plan-6  H27  0.020

