# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 08:01:15 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
#
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
 0US  0US  N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide  ligand  79  40  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0US
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
 0US  C16   C  C2    0  -0.511   6.5702   2.0859  -4.2045
 0US  C15   C  C1    0  -0.182   6.8291   2.6367  -3.0260
 0US  C21   C  CH2   0  -0.345   6.1126   2.2717  -1.7656
 0US  N5    N  NC1   0  -0.723   7.0888   1.7610  -0.8002
 0US  S1    S  S     0   1.379   6.6187   1.5109   0.7556
 0US  O1    O  OS    0  -0.649   7.7655   0.9463   1.4444
 0US  O2    O  OS    0  -0.648   6.0110   2.7431   1.2261
 0US  C5    C  CR6   0  -0.186   5.3494   0.2685   0.6959
 0US  C7    C  CR16  0  -0.250   4.0203   0.6510   0.6458
 0US  C22   C  CR16  0  -0.228   5.7211  -1.0704   0.6484
 0US  C26   C  CR16  0  -0.227   4.7347  -2.0355   0.5467
 0US  C23   C  CR16  0  -0.274   3.3974  -1.6674   0.5043
 0US  C6    C  CR6   0  -0.029   3.0317  -0.3259   0.5614
 0US  C4    C  C     0   0.535   1.6129   0.1378   0.4773
 0US  O3    O  O     0  -0.421   1.3273   1.2209   0.0175
 0US  N3    N  NH1   0  -0.778   0.6922  -0.7555   0.9461
 0US  C1    C  CR5   0   0.685  -0.6777  -0.5597   0.9619
 0US  N1    N  N     0  -0.470  -1.2623   0.5850   1.1272
 0US  C2    C  CR56  0   0.154  -2.5982   0.2821   1.1753
 0US  C10   C  CR16  0  -0.372  -3.6666   1.1536   1.3571
 0US  C11   C  CR6   0   0.069  -4.9444   0.6309   1.4618
 0US  C12   C  CH2   0  -0.319  -6.1250   1.5449   1.6774
 0US  N4    N  NT    0  -0.410  -6.1041   2.6889   0.7912
 0US  C24   C  CH2   0  -0.273  -6.3259   2.3067  -0.5922
 0US  C29   C  CH2   0  -0.434  -6.1559   3.4954  -1.5256
 0US  C30   C  CH2   0  -0.440  -7.0900   4.6307  -1.1260
 0US  C28   C  CH2   0  -0.436  -6.8993   4.9644   0.3481
 0US  C25   C  CH2   0  -0.276  -7.0398   3.7178   1.2096
 0US  C17   C  CR16  0  -0.330  -5.1223  -0.7571   1.4044
 0US  C9    C  CR16  0  -0.295  -4.0713  -1.6410   1.2190
 0US  C3    C  CR56  0   0.339  -2.7941  -1.1077   1.0602
 0US  N2    N  NR5   0  -0.582  -1.5243  -1.6338   0.8644
 0US  C8    C  CH1   0  -0.126  -1.0505  -2.9946   0.5407
 0US  C14   C  CH2   0  -0.488  -2.1271  -4.0774   0.5802
 0US  C19   C  CH2   0  -0.430  -3.0483  -4.1330  -0.6394
 0US  C13   C  CH2   0  -0.459  -0.3428  -3.0466  -0.8210
 0US  C18   C  CH2   0  -0.425  -1.2981  -3.0272  -2.0042
 0US  C20   C  CH1   0  -0.271  -2.2669  -4.2026  -1.9472
 0US  C27   C  CH2   0  -0.127  -3.1761  -4.1977  -3.1624
 0US  O4    O  OH1   0  -0.674  -4.0211  -5.3269  -3.1274
 0US  H16   H  H     0   0.246   5.8148   1.3179  -4.3228
 0US  H16A  H  H     0   0.249   7.1044   2.3859  -5.0961
 0US  H15   H  H     0   0.262   7.5952   3.3994  -2.9337
 0US  H21   H  HCH2  0   0.275   5.6485   3.1622  -1.3389
 0US  H21A  H  HCH2  0   0.253   5.3195   1.5452  -1.9718
 0US  HN5   H  HNC1  0   0.416   7.6414   0.9859  -1.1537
 0US  H7    H  HCR6  0   0.294   3.7408   1.6953   0.6869
 0US  H22   H  HCR6  0   0.295   6.7613  -1.3646   0.6907
 0US  H26   H  HCR6  0   0.286   5.0057  -3.0808   0.4975
 0US  H23   H  HCR6  0   0.271   2.6573  -2.4508   0.4007
 0US  HN3   H  HNH1  0   0.437   1.0302  -1.5840   1.4129
 0US  H10   H  HCR6  0   0.241  -3.4993   2.2220   1.4157
 0US  H12   H  HCH2  0   0.207  -7.0570   0.9606   1.5847
 0US  H12A  H  HCH2  0   0.245  -6.1050   1.9185   2.7065
 0US  H24   H  HCH2  0   0.237  -5.6174   1.5204  -0.8604
 0US  H24A  H  HCH2  0   0.182  -7.3387   1.8828  -0.7267
 0US  H29   H  HCH2  0   0.214  -5.1175   3.8376  -1.4831
 0US  H29A  H  HCH2  0   0.227  -6.3479   3.1781  -2.5532
 0US  H30   H  HCH2  0   0.230  -6.9171   5.5119  -1.7477
 0US  H30A  H  HCH2  0   0.209  -8.1270   4.3223  -1.2981
 0US  H28   H  HCH2  0   0.214  -5.9031   5.3899   0.5020
 0US  H28A  H  HCH2  0   0.228  -7.6223   5.7152   0.6749
 0US  H25   H  HCH2  0   0.180  -8.0841   3.3582   1.1626
 0US  H25A  H  HCH2  0   0.231  -6.8402   3.9658   2.2554
 0US  H17   H  HCR6  0   0.246  -6.1211  -1.1627   1.5130
 0US  H9    H  HCR6  0   0.276  -4.2741  -2.6992   1.2205
 0US  H8    H  HCH1  0   0.278  -0.3242  -3.2524   1.3172
 0US  H14   H  HCH2  0   0.262  -1.5747  -5.0204   0.6233
 0US  H14A  H  HCH2  0   0.260  -2.6905  -4.0347   1.5134
 0US  H19   H  HCH2  0   0.246  -3.7085  -4.9957  -0.5341
 0US  H19A  H  HCH2  0   0.221  -3.6960  -3.2545  -0.6899
 0US  H13   H  HCH2  0   0.252   0.3904  -2.2478  -0.9259
 0US  H13A  H  HCH2  0   0.243   0.2290  -3.9797  -0.8366
 0US  H18   H  HCH2  0   0.220  -1.8587  -2.0851  -2.0213
 0US  H18A  H  HCH2  0   0.242  -0.7166  -3.0557  -2.9294
 0US  H20   H  HCH1  0   0.221  -1.6751  -5.1280  -1.9646
 0US  H27   H  HCH2  0   0.183  -3.7551  -3.2625  -3.1689
 0US  H27A  H  HCH2  0   0.199  -2.5569  -4.1919  -4.0701
 0US  HO4   H  HOH1  0   0.453  -4.5841  -5.3048  -3.9060

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
 0US  C15  C16   double    1.326  0.020  1.326
 0US  C16  H16   single    0.930  0.020  1.080
 0US  C16  H16A  single    0.930  0.020  1.080
 0US  C21  C15   single    1.495  0.020  1.495
 0US  C15  H15   single    0.930  0.020  1.080
 0US  C21  N5    single    1.465  0.020  1.465
 0US  C21  H21   single    0.970  0.020  1.090
 0US  C21  H21A  single    0.970  0.020  1.090
 0US  S1   N5    single    1.644  0.020  1.644
 0US  N5   HN5   single    0.890  0.020  1.040
 0US  O2   S1    double    1.452  0.020  1.452
 0US  S1   O1    double    1.452  0.020  1.452
 0US  S1   C5    single    1.777  0.020  1.777
 0US  C7   C5    aromatic  1.384  0.020  1.384
 0US  C5   C22   aromatic  1.390  0.020  1.390
 0US  C7   C6    aromatic  1.392  0.020  1.392
 0US  C7   H7    single    0.930  0.020  1.080
 0US  C22  C26   aromatic  1.384  0.020  1.384
 0US  C22  H22   single    0.930  0.020  1.080
 0US  C23  C26   aromatic  1.388  0.020  1.388
 0US  C26  H26   single    0.930  0.020  1.080
 0US  C6   C23   aromatic  1.392  0.020  1.392
 0US  C23  H23   single    0.930  0.020  1.080
 0US  C4   C6    single    1.495  0.020  1.495
 0US  N3   C4    single    1.366  0.020  1.366
 0US  C4   O3    double    1.211  0.020  1.211
 0US  C1   N3    single    1.384  0.020  1.384
 0US  N3   HN3   single    0.860  0.020  1.020
 0US  N2   C1    aromatic  1.371  0.020  1.371
 0US  C1   N1    aromatic  1.296  0.020  1.296
 0US  C2   N1    aromatic  1.371  0.020  1.371
 0US  C3   C2    aromatic  1.408  0.020  1.408
 0US  C10  C2    aromatic  1.391  0.020  1.391
 0US  C11  C10   aromatic  1.385  0.020  1.385
 0US  C10  H10   single    0.930  0.020  1.080
 0US  C17  C11   aromatic  1.401  0.020  1.401
 0US  C12  C11   single    1.508  0.020  1.508
 0US  C12  N4    single    1.447  0.020  1.447
 0US  C12  H12   single    0.970  0.020  1.090
 0US  C12  H12A  single    0.970  0.020  1.090
 0US  C24  N4    single    1.452  0.020  1.452
 0US  N4   C25   single    1.452  0.020  1.452
 0US  C24  C29   single    1.521  0.020  1.521
 0US  C24  H24   single    0.970  0.020  1.090
 0US  C24  H24A  single    0.970  0.020  1.090
 0US  C29  C30   single    1.524  0.020  1.524
 0US  C29  H29   single    0.970  0.020  1.090
 0US  C29  H29A  single    0.970  0.020  1.090
 0US  C30  C28   single    1.523  0.020  1.523
 0US  C30  H30   single    0.970  0.020  1.090
 0US  C30  H30A  single    0.970  0.020  1.090
 0US  C25  C28   single    1.522  0.020  1.522
 0US  C28  H28   single    0.970  0.020  1.090
 0US  C28  H28A  single    0.970  0.020  1.090
 0US  C25  H25   single    0.970  0.020  1.090
 0US  C25  H25A  single    0.970  0.020  1.090
 0US  C17  C9    aromatic  1.386  0.020  1.386
 0US  C17  H17   single    0.930  0.020  1.080
 0US  C9   C3    aromatic  1.393  0.020  1.393
 0US  C9   H9    single    0.930  0.020  1.080
 0US  C3   N2    aromatic  1.388  0.020  1.388
 0US  C8   N2    single    1.477  0.020  1.477
 0US  C13  C8    single    1.535  0.020  1.535
 0US  C8   C14   single    1.527  0.020  1.527
 0US  C8   H8    single    0.970  0.020  1.090
 0US  C19  C14   single    1.529  0.020  1.529
 0US  C14  H14   single    0.970  0.020  1.090
 0US  C14  H14A  single    0.970  0.020  1.090
 0US  C20  C19   single    1.525  0.020  1.525
 0US  C19  H19   single    0.970  0.020  1.090
 0US  C19  H19A  single    0.970  0.020  1.090
 0US  C18  C13   single    1.521  0.020  1.521
 0US  C13  H13   single    0.970  0.020  1.090
 0US  C13  H13A  single    0.970  0.020  1.090
 0US  C18  C20   single    1.524  0.020  1.524
 0US  C18  H18   single    0.970  0.020  1.090
 0US  C18  H18A  single    0.970  0.020  1.090
 0US  C20  C27   single    1.518  0.020  1.518
 0US  C20  H20   single    0.970  0.020  1.090
 0US  O4   C27   single    1.411  0.020  1.411
 0US  C27  H27   single    0.970  0.020  1.090
 0US  C27  H27A  single    0.970  0.020  1.090
 0US  O4   HO4   single    0.850  0.020  0.980

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
 0US  H16A  C16  H16  116.79  3.000
 0US  H16A  C16  C15  121.38  3.000
 0US  H16   C16  C15  121.82  3.000
 0US  H15   C15  C21  116.00  3.000
 0US  H15   C15  C16  120.35  3.000
 0US  C21   C15  C16  123.65  3.000
 0US  H21A  C21  H21  107.88  3.000
 0US  H21A  C21  N5   112.05  3.000
 0US  H21   C21  N5   108.08  3.000
 0US  H21A  C21  C15  110.50  3.000
 0US  H21   C21  C15  109.52  3.000
 0US  N5    C21  C15  108.75  3.000
 0US  HN5   N5   S1   111.65  3.000
 0US  HN5   N5   C21  113.54  3.000
 0US  S1    N5   C21  119.09  3.000
 0US  C5    S1   O2   107.77  3.000
 0US  C5    S1   O1   107.95  3.000
 0US  O2    S1   O1   120.45  3.000
 0US  C5    S1   N5   106.19  3.000
 0US  O1    S1   N5   106.39  3.000
 0US  O2    S1   N5   107.28  3.000
 0US  C22   C5   C7   121.45  3.000
 0US  C22   C5   S1   118.91  3.000
 0US  C7    C5   S1   119.60  3.000
 0US  H7    C7   C6   119.74  3.000
 0US  H7    C7   C5   120.90  3.000
 0US  C6    C7   C5   119.35  3.000
 0US  H22   C22  C26  119.91  3.000
 0US  H22   C22  C5   121.17  3.000
 0US  C26   C22  C5   118.92  3.000
 0US  H26   C26  C23  119.79  3.000
 0US  H26   C26  C22  119.93  3.000
 0US  C23   C26  C22  120.28  3.000
 0US  H23   C23  C6   121.45  3.000
 0US  H23   C23  C26  118.02  3.000
 0US  C6    C23  C26  120.51  3.000
 0US  C4    C6   C23  123.10  3.000
 0US  C4    C6   C7   117.37  3.000
 0US  C23   C6   C7   119.48  3.000
 0US  N3    C4   O3   123.81  3.000
 0US  O3    C4   C6   121.51  3.000
 0US  N3    C4   C6   114.68  3.000
 0US  HN3   N3   C1   116.25  3.000
 0US  HN3   N3   C4   118.03  3.000
 0US  C1    N3   C4   125.36  3.000
 0US  N2    C1   N1   114.99  3.000
 0US  N1    C1   N3   124.95  3.000
 0US  N2    C1   N3   119.98  3.000
 0US  C2    N1   C1   104.41  3.000
 0US  C3    C2   C10  121.49  3.000
 0US  C10   C2   N1   127.94  3.000
 0US  C3    C2   N1   110.54  3.000
 0US  H10   C10  C11  120.72  3.000
 0US  H10   C10  C2   120.44  3.000
 0US  C11   C10  C2   118.84  3.000
 0US  C17   C11  C12  120.46  3.000
 0US  C12   C11  C10  120.29  3.000
 0US  C17   C11  C10  119.22  3.000
 0US  H12A  C12  H12  105.96  3.000
 0US  H12A  C12  N4   107.78  3.000
 0US  H12   C12  N4   112.28  3.000
 0US  H12A  C12  C11  109.07  3.000
 0US  H12   C12  C11  109.15  3.000
 0US  N4    C12  C11  112.34  3.000
 0US  C25   N4   C24  111.25  3.000
 0US  C25   N4   C12  111.98  3.000
 0US  C24   N4   C12  111.90  3.000
 0US  H24A  C24  H24  106.76  3.000
 0US  H24A  C24  C29  109.10  3.000
 0US  H24   C24  C29  109.85  3.000
 0US  H24A  C24  N4   110.89  3.000
 0US  H24   C24  N4   108.93  3.000
 0US  C29   C24  N4   111.21  3.000
 0US  H29A  C29  H29  107.11  3.000
 0US  H29A  C29  C30  110.82  3.000
 0US  H29   C29  C30  109.79  3.000
 0US  H29A  C29  C24  109.31  3.000
 0US  H29   C29  C24  109.07  3.000
 0US  C30   C29  C24  110.66  3.000
 0US  H30A  C30  H30  106.72  3.000
 0US  H30A  C30  C28  109.40  3.000
 0US  H30   C30  C28  110.74  3.000
 0US  H30A  C30  C29  109.23  3.000
 0US  H30   C30  C29  110.78  3.000
 0US  C28   C30  C29  109.90  3.000
 0US  H28A  C28  H28  107.05  3.000
 0US  H28A  C28  C25  109.42  3.000
 0US  H28   C28  C25  108.84  3.000
 0US  H28A  C28  C30  110.93  3.000
 0US  H28   C28  C30  109.59  3.000
 0US  C25   C28  C30  110.90  3.000
 0US  H25A  C25  H25  106.68  3.000
 0US  H25A  C25  C28  109.81  3.000
 0US  H25   C25  C28  109.24  3.000
 0US  H25A  C25  N4   108.58  3.000
 0US  H25   C25  N4   111.47  3.000
 0US  C28   C25  N4   110.96  3.000
 0US  H17   C17  C9   118.28  3.000
 0US  H17   C17  C11  118.94  3.000
 0US  C9    C17  C11  122.77  3.000
 0US  H9    C9   C3   123.27  3.000
 0US  H9    C9   C17  118.91  3.000
 0US  C3    C9   C17  117.80  3.000
 0US  N2    C3   C9   135.20  3.000
 0US  N2    C3   C2   104.97  3.000
 0US  C9    C3   C2   119.73  3.000
 0US  C8    N2   C3   132.34  3.000
 0US  C8    N2   C1   122.63  3.000
 0US  C3    N2   C1   104.95  3.000
 0US  H8    C8   C13  108.39  3.000
 0US  H8    C8   C14  106.41  3.000
 0US  C13   C8   C14  108.89  3.000
 0US  H8    C8   N2   105.93  3.000
 0US  C14   C8   N2   114.92  3.000
 0US  C13   C8   N2   111.93  3.000
 0US  H14A  C14  H14  105.12  3.000
 0US  H14A  C14  C19  111.87  3.000
 0US  H14   C14  C19  107.72  3.000
 0US  H14A  C14  C8   111.00  3.000
 0US  H14   C14  C8   104.85  3.000
 0US  C19   C14  C8   115.45  3.000
 0US  H19A  C19  H19  106.34  3.000
 0US  H19A  C19  C20  107.51  3.000
 0US  H19   C19  C20  110.90  3.000
 0US  H19A  C19  C14  111.39  3.000
 0US  H19   C19  C14  108.43  3.000
 0US  C20   C19  C14  112.14  3.000
 0US  H13A  C13  H13  105.79  3.000
 0US  H13A  C13  C18  109.14  3.000
 0US  H13   C13  C18  109.79  3.000
 0US  H13A  C13  C8   106.40  3.000
 0US  H13   C13  C8   111.76  3.000
 0US  C18   C13  C8   113.58  3.000
 0US  H18A  C18  H18  106.33  3.000
 0US  H18A  C18  C20  110.47  3.000
 0US  H18   C18  C20  109.77  3.000
 0US  H18A  C18  C13  108.90  3.000
 0US  H18   C18  C13  110.13  3.000
 0US  C20   C18  C13  111.12  3.000
 0US  H20   C20  C27  108.22  3.000
 0US  H20   C20  C18  107.86  3.000
 0US  C27   C20  C18  110.39  3.000
 0US  H20   C20  C19  109.15  3.000
 0US  C27   C20  C19  112.31  3.000
 0US  C18   C20  C19  108.82  3.000
 0US  H27A  C27  H27  106.70  3.000
 0US  H27A  C27  O4   111.24  3.000
 0US  H27   C27  O4   111.43  3.000
 0US  H27A  C27  C20  108.90  3.000
 0US  H27   C27  C20  108.83  3.000
 0US  O4    C27  C20  109.65  3.000
 0US  HO4   O4   C27  108.20  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
 0US  CONST_01  C23  C6   C7   C5      0.00   0.0  0
 0US  CONST_02  C23  C26  C22  C5      0.00   0.0  0
 0US  CONST_03  C26  C22  C5   C7      0.00   0.0  0
 0US  CONST_04  C26  C23  C6   C7      0.00   0.0  0
 0US  CONST_05  C6   C7   C5   C22     0.00   0.0  0
 0US  CONST_06  C6   C23  C26  C22     0.00   0.0  0
 0US  CONST_07  C2   C3   N2   C1      0.00   0.0  0
 0US  CONST_08  C9   C3   N2   C1    180.00   0.0  0
 0US  CONST_09  C3   C2   N1   C1      0.00   0.0  0
 0US  CONST_10  C10  C2   N1   C1    180.00   0.0  0
 0US  CONST_11  C3   N2   C1   N1      0.00   0.0  0
 0US  CONST_12  C9   C3   C2   N1    180.00   0.0  0
 0US  CONST_13  N2   C3   C2   N1      0.00   0.0  0
 0US  CONST_14  C11  C10  C2   N1    180.00   0.0  0
 0US  CONST_15  N2   C1   N1   C2      0.00   0.0  0
 0US  CONST_16  C17  C9   C3   C2      0.00   0.0  0
 0US  CONST_17  C17  C11  C10  C2      0.00   0.0  0
 0US  CONST_18  C9   C3   C2   C10     0.00   0.0  0
 0US  CONST_19  N2   C3   C2   C10   180.00   0.0  0
 0US  CONST_20  C9   C17  C11  C10     0.00   0.0  0
 0US  CONST_21  C3   C2   C10  C11     0.00   0.0  0
 0US  CONST_22  C3   C9   C17  C11     0.00   0.0  0
 0US  CONST_23  N2   C3   C9   C17   180.00   0.0  0
 0US  CONST_24  C8   N2   C1   N1    180.00   0.0  0
 0US  CONST_25  C8   N2   C3   C2    180.00   0.0  0
 0US  CONST_26  C8   N2   C3   C9      0.00   0.0  0
 0US  CONST_27  C6   C7   C5   S1    180.00   0.0  0
 0US  CONST_28  C26  C22  C5   S1    180.00   0.0  0
 0US  CONST_29  C4   C6   C7   C5    180.00   0.0  0
 0US  CONST_30  C4   C6   C23  C26   180.00   0.0  0
 0US  CONST_31  C3   N2   C1   N3    180.00   0.0  0
 0US  CONST_32  C8   N2   C1   N3      0.00   0.0  0
 0US  CONST_33  C2   N1   C1   N3    180.00   0.0  0
 0US  CONST_34  C12  C11  C10  C2    180.00   0.0  0
 0US  CONST_35  C9   C17  C11  C12   180.00   0.0  0
 0US  CONST_36  H26  C26  C22  C5    180.00   0.0  0
 0US  CONST_37  H22  C22  C5   C7    180.00   0.0  0
 0US  CONST_38  H23  C23  C6   C7    180.00   0.0  0
 0US  CONST_39  H7   C7   C5   C22   180.00   0.0  0
 0US  CONST_40  H10  C10  C2   N1      0.00   0.0  0
 0US  CONST_41  H9   C9   C3   C2    180.00   0.0  0
 0US  CONST_42  H17  C17  C11  C10   180.00   0.0  0
 0US  CONST_43  C1   N3   C4   C6    180.00   0.0  0
 0US  CONST_47  C1   N3   C4   O3      0.00   0.0  0
 0US  Var_01    C30  C29  C24  N4    -56.61  30.0  1
 0US  Var_02    C30  C28  C25  N4     56.54  30.0  1
 0US  Var_03    C28  C25  N4   C24   -59.69  30.0  1
 0US  Var_04    C28  C30  C29  C24    53.06  30.0  1
 0US  Var_05    C25  N4   C24  C29    59.88  30.0  1
 0US  Var_06    C25  C28  C30  C29   -53.16  30.0  1
 0US  Var_07    C20  C18  C13  C8    -58.71  30.0  1
 0US  Var_08    C20  C19  C14  C8     52.18  30.0  1
 0US  Var_09    N4   C12  C11  C10    46.50  30.0  1
 0US  Var_10    C24  N4   C12  C11    68.26  30.0  3
 0US  Var_11    C7   C5   S1   N5    -94.16  30.0  2
 0US  Var_12    N3   C4   C6   C7   -153.90  30.0  2
 0US  Var_13    C5   S1   N5   C21    62.32  30.0  2
 0US  Var_14    N5   C21  C15  C16   119.89  30.0  2
 0US  Var_15    S1   N5   C21  C15   170.22  30.0  3
 0US  Var_16    H16  C16  C15  C21    -0.54   0.0  2

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
 0US  chir_01  C8   N2   C13  C14  positiv
 0US  chir_02  C20  C19  C18  C27  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
 0US  plan-1  S1    0.020
 0US  plan-1  C5    0.020
 0US  plan-1  C7    0.020
 0US  plan-1  C22   0.020
 0US  plan-1  C26   0.020
 0US  plan-1  C23   0.020
 0US  plan-1  C6    0.020
 0US  plan-1  C4    0.020
 0US  plan-1  H7    0.020
 0US  plan-1  H22   0.020
 0US  plan-1  H26   0.020
 0US  plan-1  H23   0.020
 0US  plan-2  C6    0.020
 0US  plan-2  C4    0.020
 0US  plan-2  O3    0.020
 0US  plan-2  N3    0.020
 0US  plan-2  C1    0.020
 0US  plan-2  HN3   0.020
 0US  plan-3  N3    0.020
 0US  plan-3  C1    0.020
 0US  plan-3  N1    0.020
 0US  plan-3  C2    0.020
 0US  plan-3  C10   0.020
 0US  plan-3  C11   0.020
 0US  plan-3  C12   0.020
 0US  plan-3  C17   0.020
 0US  plan-3  C9    0.020
 0US  plan-3  C3    0.020
 0US  plan-3  N2    0.020
 0US  plan-3  C8    0.020
 0US  plan-3  H10   0.020
 0US  plan-3  H17   0.020
 0US  plan-3  H9    0.020
 0US  plan-4  C16   0.020
 0US  plan-4  C15   0.020
 0US  plan-4  C21   0.020
 0US  plan-4  H16   0.020
 0US  plan-4  H16A  0.020
 0US  plan-4  H15   0.020

