# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 13 23:29:34 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@H](C)CCN3CCOCC3)C4CCCCC4
#
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
 H8V  H8V  (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide  ligand  94  43  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H8V
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
 H8V  C    C  CH3   0  -0.642  -0.6326   1.1231  33.6022
 H8V  N    N  N     0  -0.401  -0.7039  -1.8305  39.2669
 H8V  O    O  O     0  -0.486   2.9372   1.6383  40.9797
 H8V  C1   C  CH1   0  -0.325  -1.1025  -0.3174  33.8052
 H8V  N1   N  NH1   0  -0.630   3.0332  -0.6165  40.9902
 H8V  O1   O  O2    0  -0.482  -4.1455  -2.3792  48.7403
 H8V  C2   C  CH3   0  -0.642  -0.3340  -1.2772  32.8979
 H8V  N2   N  NH1   0  -0.630   1.9543   0.2255  43.7200
 H8V  O2   O  O     0  -0.498  -1.1041   1.2693  43.4956
 H8V  C3   C  CR6   0   0.154  -1.0118  -0.7296  35.2569
 H8V  C4   C  CR16  0  -0.342   0.2166  -0.7729  35.9043
 H8V  N4   N  NT    0  -0.429  -2.3714  -1.5619  46.9011
 H8V  C5   C  CR56  0  -0.216   0.2567  -1.1506  37.2395
 H8V  C6   C  CR56  0   0.329  -0.9051  -1.4883  37.9497
 H8V  C7   C  CR5   0   0.074   0.5389  -1.7636  39.5884
 H8V  C8   C  CH2   0  -0.540   1.0499  -2.0488  40.9595
 H8V  C9   C  CH1   0  -0.255   1.7254  -0.8234  41.5725
 H8V  C11  C  CH2   0  -0.559   4.9743   0.6206  40.2383
 H8V  C12  C  CH3   0  -0.669   5.8923   1.4742  41.1069
 H8V  C13  C  C     0   0.586   1.8664  -0.9564  43.0940
 H8V  C14  C  CH1   0  -0.096   2.0270   0.4042  45.1530
 H8V  C15  C  CH2   0  -0.280   0.6825   0.9327  45.6718
 H8V  C16  C  C     0   0.554  -1.2055   0.2925  44.2278
 H8V  C17  C  CH1   0  -0.378  -2.2602  -0.7866  44.0151
 H8V  C18  C  CH2   0  -0.453  -3.4891  -0.5594  44.9103
 H8V  C19  C  CH2   0  -0.296  -3.2351  -0.4924  46.4126
 H8V  C20  C  CH2   0  -0.309  -1.9708  -1.4006  48.2993
 H8V  C21  C  CH2   0  -0.205  -2.8426  -2.2342  49.2540
 H8V  C22  C  CH2   0  -0.173  -4.1601  -3.1455  47.5505
 H8V  C23  C  CH2   0  -0.385  -2.9001  -2.9001  46.7099
 H8V  C24  C  CH3   0  -0.658  -2.6848  -0.8666  42.5556
 H8V  C25  C  CH1   0  -0.221   3.2131   1.2838  45.5688
 H8V  C26  C  CH2   0  -0.445   3.2183   2.6770  44.9325
 H8V  S    S  S2    0   0.216   1.6203  -1.2705  38.3012
 H8V  C31  C  CR16  0  -0.297  -2.1352  -1.4450  37.2980
 H8V  C32  C  CR16  0  -0.326  -2.1725  -1.0672  35.9693
 H8V  C30  C  CH2   0  -0.421   4.5435   0.5801  45.2991
 H8V  C29  C  CH2   0  -0.430   5.7282   1.4059  45.7898
 H8V  C28  C  CH2   0  -0.435   5.7220   2.8022  45.1771
 H8V  C27  C  CH2   0  -0.424   4.3960   3.5075  45.4360
 H8V  H2   H  HCH3  0   0.231  -1.1937   1.8171  34.2288
 H8V  H4   H  HCH3  0   0.221   0.4261   1.2344  33.8441
 H8V  H3   H  HCH3  0   0.230  -0.7661   1.4273  32.5628
 H8V  H5   H  HCH1  0   0.242  -2.1579  -0.3658  33.5202
 H8V  H12  H  HNH1  0   0.409   3.6397  -1.4206  40.9259
 H8V  H7   H  HCH3  0   0.231  -0.6830  -2.3034  33.0177
 H8V  H6   H  HCH3  0   0.230  -0.4638  -0.9985  31.8511
 H8V  H8   H  HCH3  0   0.221   0.7360  -1.2585  33.1128
 H8V  H18  H  HNH1  0   0.400   1.8192   1.0547  43.1615
 H8V  H21  H  HNH1  0   0.409  -0.6373  -0.7182  45.8766
 H8V  H9   H  HCR6  0   0.265   1.1284  -0.5141  35.3796
 H8V  H10  H  HCH2  0   0.293   0.1938  -2.3445  41.5655
 H8V  H11  H  HCH2  0   0.288   1.7399  -2.8968  40.9460
 H8V  H    H  HCH1  0   0.297   1.1206   0.0581  41.3484
 H8V  H13  H  HCH2  0   0.252   5.3729  -0.3915  40.1517
 H8V  H14  H  HCH2  0   0.267   4.9381   1.0294  39.2253
 H8V  H15  H  HCH3  0   0.241   6.9004   1.4831  40.6951
 H8V  H16  H  HCH3  0   0.231   5.5443   2.5046  41.1618
 H8V  H17  H  HCH3  0   0.237   5.9513   1.0834  42.1236
 H8V  H1   H  HCH1  0   0.255   2.1825  -0.5863  45.5868
 H8V  H19  H  HCH2  0   0.254   0.7230   0.9937  46.7609
 H8V  H20  H  HCH2  0   0.242   0.4934   1.9394  45.2990
 H8V  H55  H  HCH1  0   0.254  -1.8111  -1.7447  44.2926
 H8V  H22  H  HCH2  0   0.243  -3.9797   0.3731  44.6164
 H8V  H23  H  HCH2  0   0.238  -4.2078  -1.3531  44.6864
 H8V  H25  H  HCH2  0   0.237  -2.7399   0.4515  46.6518
 H8V  H24  H  HCH2  0   0.226  -4.2078  -0.4536  46.9207
 H8V  H26  H  HCH2  0   0.232  -0.9247  -1.7002  48.4243
 H8V  H27  H  HCH2  0   0.235  -2.0270  -0.3419  48.5570
 H8V  H29  H  HCH2  0   0.205  -2.3837  -3.2161  49.4333
 H8V  H28  H  HCH2  0   0.242  -2.9259  -1.7425  50.2244
 H8V  H30  H  HCH2  0   0.223  -5.0559  -2.8478  47.0010
 H8V  H31  H  HCH2  0   0.212  -4.2532  -4.2175  47.7737
 H8V  H33  H  HCH2  0   0.259  -3.1218  -3.0852  45.6576
 H8V  H32  H  HCH2  0   0.251  -2.1137  -3.6113  46.9785
 H8V  H35  H  HCH3  0   0.227  -3.3960  -1.6825  42.4218
 H8V  H34  H  HCH3  0   0.222  -3.1695   0.0529  42.2274
 H8V  H50  H  HCH3  0   0.237  -1.8412  -1.0563  41.8918
 H8V  H36  H  HCH1  0   0.222   3.1215   1.4171  46.6554
 H8V  H38  H  HCH2  0   0.209   3.2959   2.5879  43.8429
 H8V  H37  H  HCH2  0   0.235   2.2844   3.2056  45.1388
 H8V  H47  H  HCR6  0   0.259  -3.0415  -1.6998  37.8323
 H8V  H48  H  HCR6  0   0.252  -3.1273  -1.0277  35.4588
 H8V  H46  H  HCH2  0   0.217   4.6490   0.4052  44.2222
 H8V  H45  H  HCH2  0   0.226   4.5452  -0.4037  45.7768
 H8V  H44  H  HCH2  0   0.209   5.6833   1.4901  46.8810
 H8V  H43  H  HCH2  0   0.225   6.6644   0.8932  45.5558
 H8V  H41  H  HCH2  0   0.225   6.5513   3.3943  45.5719
 H8V  H42  H  HCH2  0   0.213   5.8825   2.7233  44.0962
 H8V  H39  H  HCH2  0   0.210   4.2804   3.6821  46.5112
 H8V  H40  H  HCH2  0   0.227   4.3884   4.4902  44.9588
 H8V  C10  C  C     0   0.562   3.5609   0.6077  40.7710
 H8V  N3   N  NH1   0  -0.635  -0.4086   0.0763  45.2889
 H8V  O3   O  O     0  -0.479   1.9357  -2.0462  43.6393

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
 H8V  C    C1   single    1.529  0.020  1.529
 H8V  C2   C1   single    1.528  0.020  1.528
 H8V  C1   C3   single    1.512  0.020  1.512
 H8V  C3   C32  aromatic  1.403  0.020  1.403
 H8V  C3   C4   aromatic  1.389  0.020  1.389
 H8V  C32  C31  aromatic  1.382  0.020  1.382
 H8V  C4   C5   aromatic  1.388  0.020  1.388
 H8V  C31  C6   aromatic  1.393  0.020  1.393
 H8V  C5   C6   aromatic  1.403  0.020  1.403
 H8V  C5   S    aromatic  1.732  0.020  1.732
 H8V  C6   N    aromatic  1.376  0.020  1.376
 H8V  S    C7   aromatic  1.752  0.020  1.752
 H8V  N    C7   aromatic  1.285  0.020  1.285
 H8V  C7   C8   single    1.491  0.020  1.491
 H8V  C11  C10  single    1.511  0.020  1.511
 H8V  C11  C12  single    1.525  0.020  1.525
 H8V  C10  O    double    1.223  0.020  1.223
 H8V  C10  N1   single    1.351  0.020  1.351
 H8V  N1   C9   single    1.446  0.020  1.446
 H8V  C8   C9   single    1.528  0.020  1.528
 H8V  C9   C13  single    1.534  0.020  1.534
 H8V  C13  O3   double    1.221  0.020  1.221
 H8V  C13  N2   single    1.340  0.020  1.340
 H8V  N2   C14  single    1.446  0.020  1.446
 H8V  C24  C17  single    1.522  0.020  1.522
 H8V  C30  C29  single    1.525  0.020  1.525
 H8V  C30  C25  single    1.529  0.020  1.529
 H8V  C29  C28  single    1.525  0.020  1.525
 H8V  C28  C27  single    1.524  0.020  1.524
 H8V  C14  C25  single    1.534  0.020  1.534
 H8V  C14  C15  single    1.535  0.020  1.535
 H8V  C17  C16  single    1.524  0.020  1.524
 H8V  C17  C18  single    1.537  0.020  1.537
 H8V  C25  C26  single    1.532  0.020  1.532
 H8V  C26  C27  single    1.526  0.020  1.526
 H8V  C16  N3   single    1.345  0.020  1.345
 H8V  C16  O2   double    1.225  0.020  1.225
 H8V  N3   C15  single    1.439  0.020  1.439
 H8V  C18  C19  single    1.525  0.020  1.525
 H8V  C19  N4   single    1.459  0.020  1.459
 H8V  N4   C23  single    1.451  0.020  1.451
 H8V  N4   C20  single    1.463  0.020  1.463
 H8V  C23  C22  single    1.534  0.020  1.534
 H8V  C20  C21  single    1.538  0.020  1.538
 H8V  C22  O1   single    1.415  0.020  1.415
 H8V  O1   C21  single    1.408  0.020  1.408
 H8V  C    H2   single    0.970  0.020  1.090
 H8V  C    H4   single    0.970  0.020  1.090
 H8V  C    H3   single    0.970  0.020  1.090
 H8V  C1   H5   single    0.970  0.020  1.090
 H8V  N1   H12  single    0.860  0.020  1.020
 H8V  C2   H7   single    0.970  0.020  1.090
 H8V  C2   H6   single    0.970  0.020  1.090
 H8V  C2   H8   single    0.970  0.020  1.090
 H8V  N2   H18  single    0.860  0.020  1.020
 H8V  N3   H21  single    0.860  0.020  1.020
 H8V  C4   H9   single    0.930  0.020  1.080
 H8V  C8   H10  single    0.970  0.020  1.090
 H8V  C8   H11  single    0.970  0.020  1.090
 H8V  C9   H    single    0.970  0.020  1.090
 H8V  C11  H13  single    0.970  0.020  1.090
 H8V  C11  H14  single    0.970  0.020  1.090
 H8V  C12  H15  single    0.970  0.020  1.090
 H8V  C12  H16  single    0.970  0.020  1.090
 H8V  C12  H17  single    0.970  0.020  1.090
 H8V  C14  H1   single    0.970  0.020  1.090
 H8V  C15  H19  single    0.970  0.020  1.090
 H8V  C15  H20  single    0.970  0.020  1.090
 H8V  C17  H55  single    0.970  0.020  1.090
 H8V  C18  H22  single    0.970  0.020  1.090
 H8V  C18  H23  single    0.970  0.020  1.090
 H8V  C19  H25  single    0.970  0.020  1.090
 H8V  C19  H24  single    0.970  0.020  1.090
 H8V  C20  H26  single    0.970  0.020  1.090
 H8V  C20  H27  single    0.970  0.020  1.090
 H8V  C21  H29  single    0.970  0.020  1.090
 H8V  C21  H28  single    0.970  0.020  1.090
 H8V  C22  H30  single    0.970  0.020  1.090
 H8V  C22  H31  single    0.970  0.020  1.090
 H8V  C23  H33  single    0.970  0.020  1.090
 H8V  C23  H32  single    0.970  0.020  1.090
 H8V  C24  H35  single    0.970  0.020  1.090
 H8V  C24  H34  single    0.970  0.020  1.090
 H8V  C24  H50  single    0.970  0.020  1.090
 H8V  C25  H36  single    0.970  0.020  1.090
 H8V  C26  H38  single    0.970  0.020  1.090
 H8V  C26  H37  single    0.970  0.020  1.090
 H8V  C31  H47  single    0.930  0.020  1.080
 H8V  C32  H48  single    0.930  0.020  1.080
 H8V  C30  H46  single    0.970  0.020  1.090
 H8V  C30  H45  single    0.970  0.020  1.090
 H8V  C29  H44  single    0.970  0.020  1.090
 H8V  C29  H43  single    0.970  0.020  1.090
 H8V  C28  H41  single    0.970  0.020  1.090
 H8V  C28  H42  single    0.970  0.020  1.090
 H8V  C27  H39  single    0.970  0.020  1.090
 H8V  C27  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
 H8V  H3   C    H4   107.54  3.000
 H8V  H3   C    H2   107.88  3.000
 H8V  H4   C    H2   107.86  3.000
 H8V  H3   C    C1   110.58  3.000
 H8V  H4   C    C1   111.40  3.000
 H8V  H2   C    C1   111.42  3.000
 H8V  C7   N    C6   111.59  3.000
 H8V  H5   C1   C3   107.21  3.000
 H8V  H5   C1   C2   107.62  3.000
 H8V  C3   C1   C2   111.64  3.000
 H8V  H5   C1   C    107.67  3.000
 H8V  C3   C1   C    111.47  3.000
 H8V  C2   C1   C    111.00  3.000
 H8V  H12  N1   C10  118.48  3.000
 H8V  H12  N1   C9   117.07  3.000
 H8V  C10  N1   C9   123.23  3.000
 H8V  C22  O1   C21  111.84  3.000
 H8V  H8   C2   H6   107.52  3.000
 H8V  H8   C2   H7   107.95  3.000
 H8V  H6   C2   H7   107.92  3.000
 H8V  H8   C2   C1   111.43  3.000
 H8V  H6   C2   C1   110.45  3.000
 H8V  H7   C2   C1   111.41  3.000
 H8V  H18  N2   C14  116.99  3.000
 H8V  H18  N2   C13  117.22  3.000
 H8V  C14  N2   C13  125.11  3.000
 H8V  C32  C3   C4   119.17  3.000
 H8V  C4   C3   C1   120.60  3.000
 H8V  C32  C3   C1   120.23  3.000
 H8V  H9   C4   C5   120.43  3.000
 H8V  H9   C4   C3   120.74  3.000
 H8V  C5   C4   C3   118.83  3.000
 H8V  C23  N4   C20  109.10  3.000
 H8V  C20  N4   C19  113.65  3.000
 H8V  C23  N4   C19  114.59  3.000
 H8V  S    C5   C6   108.96  3.000
 H8V  S    C5   C4   129.13  3.000
 H8V  C6   C5   C4   121.90  3.000
 H8V  C31  C6   C5   119.15  3.000
 H8V  C5   C6   N    115.05  3.000
 H8V  C31  C6   N    125.80  3.000
 H8V  S    C7   C8   121.20  3.000
 H8V  C8   C7   N    123.47  3.000
 H8V  S    C7   N    115.32  3.000
 H8V  H11  C8   H10  106.99  3.000
 H8V  H11  C8   C9   110.37  3.000
 H8V  H10  C8   C9   109.99  3.000
 H8V  H11  C8   C7   110.69  3.000
 H8V  H10  C8   C7   107.10  3.000
 H8V  C9   C8   C7   111.54  3.000
 H8V  H    C9   C13  108.93  3.000
 H8V  H    C9   C8   108.68  3.000
 H8V  C13  C9   C8   111.66  3.000
 H8V  H    C9   N1   107.61  3.000
 H8V  C13  C9   N1   109.19  3.000
 H8V  C8   C9   N1   110.66  3.000
 H8V  H14  C11  H13  106.59  3.000
 H8V  H14  C11  C12  109.78  3.000
 H8V  H13  C11  C12  110.15  3.000
 H8V  H14  C11  C10  107.40  3.000
 H8V  H13  C11  C10  111.22  3.000
 H8V  C12  C11  C10  111.54  3.000
 H8V  H17  C12  H16  108.02  3.000
 H8V  H17  C12  H15  107.77  3.000
 H8V  H16  C12  H15  107.89  3.000
 H8V  H17  C12  C11  111.28  3.000
 H8V  H16  C12  C11  111.47  3.000
 H8V  H15  C12  C11  110.27  3.000
 H8V  C9   C13  O3   121.72  3.000
 H8V  O3   C13  N2   125.09  3.000
 H8V  C9   C13  N2   113.13  3.000
 H8V  H1   C14  C25  107.59  3.000
 H8V  H1   C14  C15  107.62  3.000
 H8V  C25  C14  C15  112.84  3.000
 H8V  H1   C14  N2   106.78  3.000
 H8V  C15  C14  N2   109.48  3.000
 H8V  C25  C14  N2   112.23  3.000
 H8V  H20  C15  H19  107.22  3.000
 H8V  H20  C15  C14  110.76  3.000
 H8V  H19  C15  C14  108.91  3.000
 H8V  H20  C15  N3   109.09  3.000
 H8V  H19  C15  N3   109.07  3.000
 H8V  C14  C15  N3   111.67  3.000
 H8V  C17  C16  N3   113.99  3.000
 H8V  N3   C16  O2   123.43  3.000
 H8V  C17  C16  O2   122.58  3.000
 H8V  H55  C17  C24  108.16  3.000
 H8V  H55  C17  C18  108.05  3.000
 H8V  C24  C17  C18  110.07  3.000
 H8V  H55  C17  C16  107.50  3.000
 H8V  C18  C17  C16  111.55  3.000
 H8V  C24  C17  C16  111.36  3.000
 H8V  H23  C18  H22  105.60  3.000
 H8V  H23  C18  C19  110.05  3.000
 H8V  H22  C18  C19  107.57  3.000
 H8V  H23  C18  C17  107.39  3.000
 H8V  H22  C18  C17  109.15  3.000
 H8V  C19  C18  C17  116.55  3.000
 H8V  H24  C19  H25  105.64  3.000
 H8V  H24  C19  C18  108.04  3.000
 H8V  H25  C19  C18  109.21  3.000
 H8V  H24  C19  N4   113.30  3.000
 H8V  H25  C19  N4   106.97  3.000
 H8V  C18  C19  N4   113.34  3.000
 H8V  H27  C20  H26  106.71  3.000
 H8V  H27  C20  C21  110.49  3.000
 H8V  H26  C20  C21  108.80  3.000
 H8V  H27  C20  N4   108.58  3.000
 H8V  H26  C20  N4   109.90  3.000
 H8V  C21  C20  N4   112.22  3.000
 H8V  H28  C21  H29  106.83  3.000
 H8V  H28  C21  C20  110.56  3.000
 H8V  H29  C21  C20  110.42  3.000
 H8V  H28  C21  O1   107.47  3.000
 H8V  H29  C21  O1   110.73  3.000
 H8V  C20  C21  O1   110.72  3.000
 H8V  H31  C22  H30  107.38  3.000
 H8V  H31  C22  C23  109.69  3.000
 H8V  H30  C22  C23  110.74  3.000
 H8V  H31  C22  O1   111.00  3.000
 H8V  H30  C22  O1   106.48  3.000
 H8V  C23  C22  O1   111.44  3.000
 H8V  H32  C23  H33  105.82  3.000
 H8V  H32  C23  C22  110.59  3.000
 H8V  H33  C23  C22  109.53  3.000
 H8V  H32  C23  N4   107.78  3.000
 H8V  H33  C23  N4   110.95  3.000
 H8V  C22  C23  N4   111.99  3.000
 H8V  H50  C24  H34  107.91  3.000
 H8V  H50  C24  H35  107.44  3.000
 H8V  H34  C24  H35  107.71  3.000
 H8V  H50  C24  C17  112.16  3.000
 H8V  H34  C24  C17  111.62  3.000
 H8V  H35  C24  C17  109.81  3.000
 H8V  H36  C25  C30  107.63  3.000
 H8V  H36  C25  C26  107.51  3.000
 H8V  C30  C25  C26  110.02  3.000
 H8V  H36  C25  C14  105.85  3.000
 H8V  C26  C25  C14  114.31  3.000
 H8V  C30  C25  C14  111.16  3.000
 H8V  H37  C26  H38  106.71  3.000
 H8V  H37  C26  C27  109.51  3.000
 H8V  H38  C26  C27  108.51  3.000
 H8V  H37  C26  C25  111.01  3.000
 H8V  H38  C26  C25  109.83  3.000
 H8V  C27  C26  C25  111.13  3.000
 H8V  C7   S    C5    89.08  3.000
 H8V  H47  C31  C32  121.09  3.000
 H8V  H47  C31  C6   120.08  3.000
 H8V  C32  C31  C6   118.83  3.000
 H8V  H48  C32  C31  119.13  3.000
 H8V  H48  C32  C3   118.75  3.000
 H8V  C31  C32  C3   122.12  3.000
 H8V  H45  C30  H46  106.59  3.000
 H8V  H45  C30  C29  110.20  3.000
 H8V  H46  C30  C29  109.13  3.000
 H8V  H45  C30  C25  109.78  3.000
 H8V  H46  C30  C25  109.30  3.000
 H8V  C29  C30  C25  111.71  3.000
 H8V  H43  C29  H44  106.53  3.000
 H8V  H43  C29  C28  110.31  3.000
 H8V  H44  C29  C28  109.25  3.000
 H8V  H43  C29  C30  110.03  3.000
 H8V  H44  C29  C30  109.29  3.000
 H8V  C28  C29  C30  111.31  3.000
 H8V  H42  C28  H41  106.52  3.000
 H8V  H42  C28  C27  109.16  3.000
 H8V  H41  C28  C27  110.38  3.000
 H8V  H42  C28  C29  109.26  3.000
 H8V  H41  C28  C29  110.36  3.000
 H8V  C27  C28  C29  111.04  3.000
 H8V  H40  C27  H39  106.53  3.000
 H8V  H40  C27  C28  110.37  3.000
 H8V  H39  C27  C28  109.41  3.000
 H8V  H40  C27  C26  109.87  3.000
 H8V  H39  C27  C26  109.21  3.000
 H8V  C28  C27  C26  111.31  3.000
 H8V  C11  C10  N1   115.50  3.000
 H8V  N1   C10  O    122.48  3.000
 H8V  C11  C10  O    122.03  3.000
 H8V  H21  N3   C16  116.71  3.000
 H8V  H21  N3   C15  118.88  3.000
 H8V  C16  N3   C15  124.31  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
 H8V  CONST_01  C32  C31  C6   N     180.00   0.0  0
 H8V  CONST_02  C4   C5   C6   N     180.00   0.0  0
 H8V  CONST_03  S    C5   C6   N       0.00   0.0  0
 H8V  CONST_04  C5   S    C7   N       0.00   0.0  0
 H8V  CONST_05  C6   C31  C32  C3      0.00   0.0  0
 H8V  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 H8V  CONST_07  S    C5   C4   C3    180.00   0.0  0
 H8V  CONST_08  C31  C32  C3   C4      0.00   0.0  0
 H8V  CONST_09  C31  C6   C5   C4      0.00   0.0  0
 H8V  CONST_10  C7   S    C5   C4    180.00   0.0  0
 H8V  CONST_11  C32  C3   C4   C5      0.00   0.0  0
 H8V  CONST_12  C32  C31  C6   C5      0.00   0.0  0
 H8V  CONST_13  C7   N    C6   C5      0.00   0.0  0
 H8V  CONST_14  C7   S    C5   C6      0.00   0.0  0
 H8V  CONST_15  S    C7   N    C6      0.00   0.0  0
 H8V  CONST_16  C31  C6   N    C7    180.00   0.0  0
 H8V  CONST_17  C31  C6   C5   S     180.00   0.0  0
 H8V  CONST_18  C31  C32  C3   C1    180.00   0.0  0
 H8V  CONST_19  C5   C4   C3   C1    180.00   0.0  0
 H8V  CONST_20  C8   C7   S    C5    180.00   0.0  0
 H8V  CONST_21  C8   C7   N    C6    180.00   0.0  0
 H8V  CONST_22  H47  C31  C6   N       0.00   0.0  0
 H8V  CONST_23  H48  C32  C3   C4    180.00   0.0  0
 H8V  CONST_24  H9   C4   C5   C6    180.00   0.0  0
 H8V  CONST_25  C9   N1   C10  O       0.00   0.0  0
 H8V  CONST_26  C15  N3   C16  O2      0.00   0.0  0
 H8V  CONST_27  C14  N2   C13  O3      0.00   0.0  0
 H8V  CONST_28  C11  C10  N1   C9    180.00   0.0  0
 H8V  CONST_29  C14  N2   C13  C9    180.00   0.0  0
 H8V  CONST_30  C17  C16  N3   C15   180.00   0.0  0
 H8V  CONST_31  H12  N1   C10  O     180.00   0.0  0
 H8V  CONST_32  H21  N3   C16  O2    180.00   0.0  0
 H8V  CONST_33  H18  N2   C13  O3    180.00   0.0  0
 H8V  Var_01    N4   C23  C22  O1    -29.59  30.0  1
 H8V  Var_02    N4   C20  C21  O1    -30.37  30.0  1
 H8V  Var_03    C22  C23  N4   C20    62.58  30.0  1
 H8V  Var_04    C23  N4   C20  C21   -31.24  30.0  1
 H8V  Var_05    C23  C22  O1   C21   -34.46  30.0  1
 H8V  Var_06    C28  C29  C30  C25   -55.64  30.0  1
 H8V  Var_07    C28  C27  C26  C25    56.59  30.0  1
 H8V  Var_08    C29  C28  C27  C26   -55.45  30.0  1
 H8V  Var_09    C27  C28  C29  C30    54.81  30.0  1
 H8V  Var_10    C32  C3   C1   C     116.93  30.0  2
 H8V  Var_11    C9   C8   C7   N    -118.24  30.0  2
 H8V  Var_12    C17  C18  C19  N4    -46.66  30.0  2
 H8V  Var_13    H2   C    C1   C3    -56.27  30.0  3
 H8V  Var_14    H7   C2   C1   C3     56.53  30.0  3
 H8V  Var_15    C12  C11  C10  O      54.60  30.0  1
 H8V  Var_16    C16  N3   C15  C14   -97.46  30.0  1
 H8V  Var_17    H15  C12  C11  C10  -179.02  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
 H8V  chir_01  C9   N1   C8   C13  negativ
 H8V  chir_02  C14  N2   C25  C15  negativ
 H8V  chir_03  C17  C24  C16  C18  negativ
 H8V  chir_04  C25  C30  C14  C26  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
 H8V  plan-1  N2   0.020
 H8V  plan-1  C9   0.020
 H8V  plan-1  C13  0.020
 H8V  plan-1  C14  0.020
 H8V  plan-1  H18  0.020
 H8V  plan-1  O3   0.020
 H8V  plan-2  N    0.020
 H8V  plan-2  C1   0.020
 H8V  plan-2  C3   0.020
 H8V  plan-2  C4   0.020
 H8V  plan-2  C5   0.020
 H8V  plan-2  C6   0.020
 H8V  plan-2  C7   0.020
 H8V  plan-2  C8   0.020
 H8V  plan-2  S    0.020
 H8V  plan-2  C31  0.020
 H8V  plan-2  C32  0.020
 H8V  plan-2  H9   0.020
 H8V  plan-2  H47  0.020
 H8V  plan-2  H48  0.020
 H8V  plan-3  O    0.020
 H8V  plan-3  N1   0.020
 H8V  plan-3  C9   0.020
 H8V  plan-3  C11  0.020
 H8V  plan-3  H12  0.020
 H8V  plan-3  C10  0.020
 H8V  plan-4  O2   0.020
 H8V  plan-4  C15  0.020
 H8V  plan-4  C16  0.020
 H8V  plan-4  C17  0.020
 H8V  plan-4  H21  0.020
 H8V  plan-4  N3   0.020

