# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:28:51 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
#   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)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
 8B1  8B1  N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide  peptide  88  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8B1
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
 8B1  O1   O  O     0  -0.519   3.0147  -0.0376  -1.3498
 8B1  N3   N  NT    0  -0.424   2.0144   2.8924   1.5754
 8B1  C13  C  C     0   0.580   3.3280  -0.2218  -0.1775
 8B1  C14  C  CH2   0  -0.595   3.2479   0.8776   0.8565
 8B1  C15  C  CH2   0  -0.260   2.1679   1.9001   0.5292
 8B1  C16  C  CH2   0  -0.311   0.7876   3.6481   1.4054
 8B1  C17  C  CH2   0  -0.188   0.6127   4.6169   2.5577
 8B1  C18  C  CH2   0  -0.183   2.9163   4.7849   2.8058
 8B1  C19  C  CH2   0  -0.311   3.1346   3.8099   1.6639
 8B1  O    O  O2    0  -0.486   1.7087   5.4996   2.6608
 8B1  N1   N  NH1   0  -0.649   1.6298  -2.8844  -0.7201
 8B1  N2   N  NH1   0  -0.625   3.8128  -1.3947   0.2635
 8B1  C11  C  CH1   0  -0.062   2.8998  -3.5673  -0.5701
 8B1  C12  C  CH2   0  -0.305   4.0395  -2.5358  -0.5884
 8B1  C20  C  CH1   0  -0.225   3.0901  -4.6466  -1.6485
 8B1  C25  C  CH2   0  -0.414   1.9376  -5.6527  -1.6381
 8B1  C24  C  CH2   0  -0.430   2.1135  -6.7398  -2.6933
 8B1  C23  C  CH2   0  -0.429   3.4411  -7.4680  -2.5243
 8B1  C22  C  CH2   0  -0.428   4.5990  -6.4785  -2.5358
 8B1  C21  C  CH2   0  -0.438   4.4234  -5.3830  -1.4875
 8B1  C2   C  CH3   0  -0.641  -6.7448   4.5058  -2.0977
 8B1  C3   C  CR6   0   0.158  -5.3239   2.8213  -0.9037
 8B1  C4   C  CR16  0  -0.360  -5.0597   1.5224  -1.3117
 8B1  N4   N  NH1   0  -0.634  -1.2006  -1.7435   1.1294
 8B1  C5   C  CR56  0  -0.218  -3.7673   1.0263  -1.1846
 8B1  C6   C  CR56  0   0.332  -2.7268   1.8010  -0.6545
 8B1  C7   C  CR5   0   0.084  -1.5665  -0.0248  -1.0486
 8B1  C8   C  CH2   0  -0.606  -0.4176  -0.9692  -1.0791
 8B1  C9   C  CH1   0  -0.200  -0.6389  -2.1612  -0.1282
 8B1  S    S  S2    0   0.207  -3.1462  -0.5312  -1.6141
 8B1  N    N  N     0  -0.383  -1.5044   1.1731  -0.5908
 8B1  C29  C  CR16  0  -0.299  -2.9964   3.1072  -0.2458
 8B1  C30  C  CR16  0  -0.306  -4.2792   3.5988  -0.3745
 8B1  C    C  CH3   0  -0.646  -7.2717   3.8835   0.2875
 8B1  O2   O  O     0  -0.498   0.5813  -3.8536   1.0302
 8B1  C28  C  CH3   0  -0.668  -1.1394   0.9575   3.3437
 8B1  H16  H  HCH2  0   0.255   3.0642   0.4603   1.8470
 8B1  H17  H  HCH2  0   0.269   4.2355   1.3499   0.8943
 8B1  H18  H  HCH2  0   0.262   1.2116   1.3838   0.4318
 8B1  H19  H  HCH2  0   0.189   2.3809   2.3679  -0.4446
 8B1  H20  H  HCH2  0   0.195   0.7773   4.2069   0.4523
 8B1  H21  H  HCH2  0   0.246  -0.0583   2.9581   1.3810
 8B1  H22  H  HCH2  0   0.234  -0.2829   5.2240   2.4130
 8B1  H23  H  HCH2  0   0.197   0.4889   4.0486   3.4911
 8B1  H24  H  HCH2  0   0.198   2.9221   4.2313   3.7557
 8B1  H25  H  HCH2  0   0.234   3.7263   5.5150   2.8372
 8B1  H26  H  HCH2  0   0.242   4.0595   3.2620   1.8555
 8B1  H27  H  HCH2  0   0.193   3.2778   4.3655   0.7198
 8B1  H2   H  HNH1  0   0.409   1.5937  -2.1593  -1.4183
 8B1  H6   H  HNH1  0   0.398   3.9886  -1.5009   1.2491
 8B1  H13  H  HCH1  0   0.243   2.8854  -4.0520   0.4092
 8B1  H14  H  HCH2  0   0.246   4.2061  -2.1831  -1.6077
 8B1  H15  H  HCH2  0   0.268   4.9617  -3.0166  -0.2649
 8B1  H38  H  HCH1  0   0.211   3.0961  -4.1403  -2.6254
 8B1  H39  H  HCH2  0   0.207   1.8831  -6.1168  -0.6466
 8B1  H40  H  HCH2  0   0.228   0.9874  -5.1387  -1.7954
 8B1  H41  H  HCH2  0   0.226   1.2803  -7.4447  -2.6400
 8B1  H42  H  HCH2  0   0.208   2.0748  -6.2885  -3.6910
 8B1  H43  H  HCH2  0   0.208   3.4378  -8.0199  -1.5776
 8B1  H44  H  HCH2  0   0.225   3.5712  -8.2113  -3.3149
 8B1  H45  H  HCH2  0   0.227   5.5482  -6.9951  -2.3756
 8B1  H46  H  HCH2  0   0.210   4.6618  -6.0135  -3.5258
 8B1  H47  H  HCH2  0   0.237   5.2639  -4.6901  -1.5593
 8B1  H48  H  HCH2  0   0.211   4.4667  -5.8232  -0.4836
 8B1  H1   H  HCH1  0   0.243  -7.3621   2.5851  -1.4033
 8B1  H3   H  HCH3  0   0.220  -6.1443   5.3631  -1.7862
 8B1  H4   H  HCH3  0   0.232  -6.3597   4.1583  -3.0569
 8B1  H5   H  HCH3  0   0.231  -7.7650   4.8594  -2.2544
 8B1  H8   H  HCR6  0   0.266  -5.8504   0.9080  -1.7251
 8B1  H9   H  HNH1  0   0.404  -2.1703  -1.9375   1.3125
 8B1  H10  H  HCH2  0   0.292  -0.2733  -1.3381  -2.0982
 8B1  H11  H  HCH2  0   0.303   0.4673  -0.4033  -0.7969
 8B1  H12  H  HCH1  0   0.309  -1.3720  -2.8304  -0.5871
 8B1  H33  H  HCR6  0   0.261  -2.2037   3.7224   0.1610
 8B1  H34  H  HCR6  0   0.252  -4.4789   4.6151  -0.0576
 8B1  H35  H  HCH3  0   0.220  -6.6987   4.7289   0.6722
 8B1  H36  H  HCH3  0   0.233  -8.3047   4.2151   0.1727
 8B1  H37  H  HCH3  0   0.233  -7.2543   3.0955   1.0408
 8B1  H28  H  HCH2  0   0.247  -2.2408  -0.9002   3.2591
 8B1  H29  H  HCH2  0   0.261  -0.7209  -1.0068   4.1277
 8B1  H31  H  HCH3  0   0.228  -1.6733   1.4212   2.5133
 8B1  H32  H  HCH3  0   0.238  -1.5950   1.3036   4.2707
 8B1  H30  H  HCH3  0   0.238  -0.1083   1.3103   3.3178
 8B1  C10  C  C     0   0.584   0.6033  -3.0324   0.1279
 8B1  C26  C  C     0   0.572  -0.4707  -1.0576   2.0273
 8B1  C1   C  CH1   0  -0.329  -6.7153   3.3935  -1.0486
 8B1  C27  C  CH2   0  -0.553  -1.2022  -0.5646   3.2524
 8B1  O3   O  O     0  -0.479   0.7175  -0.8360   1.8465

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
 8B1  C18  C19  single    1.517  0.020  1.517
 8B1  C18  O    single    1.411  0.020  1.411
 8B1  C19  N3   single    1.451  0.020  1.451
 8B1  N3   C15  single    1.450  0.020  1.450
 8B1  N3   C16  single    1.451  0.020  1.451
 8B1  C15  C14  single    1.523  0.020  1.523
 8B1  O    C17  single    1.411  0.020  1.411
 8B1  C12  N2   single    1.442  0.020  1.442
 8B1  C12  C11  single    1.537  0.020  1.537
 8B1  O1   C13  double    1.227  0.020  1.227
 8B1  C21  C22  single    1.526  0.020  1.526
 8B1  C21  C20  single    1.532  0.020  1.532
 8B1  N2   C13  single    1.344  0.020  1.344
 8B1  C13  C14  single    1.511  0.020  1.511
 8B1  C22  C23  single    1.523  0.020  1.523
 8B1  C17  C16  single    1.516  0.020  1.516
 8B1  C11  C20  single    1.538  0.020  1.538
 8B1  C11  N1   single    1.450  0.020  1.450
 8B1  C20  C25  single    1.530  0.020  1.530
 8B1  C23  C24  single    1.524  0.020  1.524
 8B1  N1   C10  single    1.340  0.020  1.340
 8B1  O3   C26  double    1.222  0.020  1.222
 8B1  C25  C24  single    1.525  0.020  1.525
 8B1  C10  C9   single    1.539  0.020  1.539
 8B1  C10  O2   double    1.220  0.020  1.220
 8B1  C9   N4   single    1.439  0.020  1.439
 8B1  C9   C8   single    1.541  0.020  1.541
 8B1  C26  N4   single    1.345  0.020  1.345
 8B1  C26  C27  single    1.510  0.020  1.510
 8B1  C28  C27  single    1.526  0.020  1.526
 8B1  C8   C7   single    1.488  0.020  1.488
 8B1  N    C7   aromatic  1.284  0.020  1.284
 8B1  N    C6   aromatic  1.376  0.020  1.376
 8B1  C7   S    aromatic  1.753  0.020  1.753
 8B1  C29  C6   aromatic  1.395  0.020  1.395
 8B1  C29  C30  aromatic  1.380  0.020  1.380
 8B1  C6   C5   aromatic  1.401  0.020  1.401
 8B1  S    C5   aromatic  1.731  0.020  1.731
 8B1  C30  C3   aromatic  1.406  0.020  1.406
 8B1  C5   C4   aromatic  1.390  0.020  1.390
 8B1  C3   C4   aromatic  1.387  0.020  1.387
 8B1  C3   C1   single    1.511  0.020  1.511
 8B1  C2   C1   single    1.529  0.020  1.529
 8B1  C1   C    single    1.528  0.020  1.528
 8B1  C1   H1   single    0.970  0.020  1.090
 8B1  N1   H2   single    0.860  0.020  1.020
 8B1  C2   H3   single    0.970  0.020  1.090
 8B1  C2   H4   single    0.970  0.020  1.090
 8B1  C2   H5   single    0.970  0.020  1.090
 8B1  N2   H6   single    0.860  0.020  1.020
 8B1  C4   H8   single    0.930  0.020  1.080
 8B1  N4   H9   single    0.860  0.020  1.020
 8B1  C8   H10  single    0.970  0.020  1.090
 8B1  C8   H11  single    0.970  0.020  1.090
 8B1  C9   H12  single    0.970  0.020  1.090
 8B1  C11  H13  single    0.970  0.020  1.090
 8B1  C12  H14  single    0.970  0.020  1.090
 8B1  C12  H15  single    0.970  0.020  1.090
 8B1  C14  H16  single    0.970  0.020  1.090
 8B1  C14  H17  single    0.970  0.020  1.090
 8B1  C15  H18  single    0.970  0.020  1.090
 8B1  C15  H19  single    0.970  0.020  1.090
 8B1  C16  H20  single    0.970  0.020  1.090
 8B1  C16  H21  single    0.970  0.020  1.090
 8B1  C17  H22  single    0.970  0.020  1.090
 8B1  C17  H23  single    0.970  0.020  1.090
 8B1  C18  H24  single    0.970  0.020  1.090
 8B1  C18  H25  single    0.970  0.020  1.090
 8B1  C19  H26  single    0.970  0.020  1.090
 8B1  C19  H27  single    0.970  0.020  1.090
 8B1  C27  H28  single    0.970  0.020  1.090
 8B1  C27  H29  single    0.970  0.020  1.090
 8B1  C28  H30  single    0.970  0.020  1.090
 8B1  C28  H31  single    0.970  0.020  1.090
 8B1  C28  H32  single    0.970  0.020  1.090
 8B1  C29  H33  single    0.930  0.020  1.080
 8B1  C30  H34  single    0.930  0.020  1.080
 8B1  C    H35  single    0.970  0.020  1.090
 8B1  C    H36  single    0.970  0.020  1.090
 8B1  C    H37  single    0.970  0.020  1.090
 8B1  C20  H38  single    0.970  0.020  1.090
 8B1  C25  H39  single    0.970  0.020  1.090
 8B1  C25  H40  single    0.970  0.020  1.090
 8B1  C24  H41  single    0.970  0.020  1.090
 8B1  C24  H42  single    0.970  0.020  1.090
 8B1  C23  H43  single    0.970  0.020  1.090
 8B1  C23  H44  single    0.970  0.020  1.090
 8B1  C22  H45  single    0.970  0.020  1.090
 8B1  C22  H46  single    0.970  0.020  1.090
 8B1  C21  H47  single    0.970  0.020  1.090
 8B1  C21  H48  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
 8B1  C19  N3   C16  109.31  3.000
 8B1  C16  N3   C15  111.18  3.000
 8B1  C19  N3   C15  113.27  3.000
 8B1  N2   C13  C14  115.44  3.000
 8B1  C14  C13  O1   122.06  3.000
 8B1  N2   C13  O1   122.45  3.000
 8B1  H17  C14  H16  106.59  3.000
 8B1  H17  C14  C15  110.93  3.000
 8B1  H16  C14  C15  109.44  3.000
 8B1  H17  C14  C13  106.83  3.000
 8B1  H16  C14  C13  110.61  3.000
 8B1  C15  C14  C13  112.27  3.000
 8B1  H19  C15  H18  106.95  3.000
 8B1  H19  C15  C14  109.77  3.000
 8B1  H18  C15  C14  108.84  3.000
 8B1  H19  C15  N3   111.58  3.000
 8B1  H18  C15  N3   107.18  3.000
 8B1  C14  C15  N3   112.30  3.000
 8B1  H21  C16  H20  107.04  3.000
 8B1  H21  C16  C17  109.36  3.000
 8B1  H20  C16  C17  109.36  3.000
 8B1  H21  C16  N3   109.18  3.000
 8B1  H20  C16  N3   111.86  3.000
 8B1  C17  C16  N3   109.96  3.000
 8B1  H23  C17  H22  107.91  3.000
 8B1  H23  C17  O    110.40  3.000
 8B1  H22  C17  O    107.40  3.000
 8B1  H23  C17  C16  109.14  3.000
 8B1  H22  C17  C16  110.45  3.000
 8B1  O    C17  C16  111.46  3.000
 8B1  H25  C18  H24  107.95  3.000
 8B1  H25  C18  O    107.42  3.000
 8B1  H24  C18  O    110.39  3.000
 8B1  H25  C18  C19  110.17  3.000
 8B1  H24  C18  C19  109.02  3.000
 8B1  O    C18  C19  111.80  3.000
 8B1  H27  C19  H26  107.01  3.000
 8B1  H27  C19  C18  109.79  3.000
 8B1  H26  C19  C18  108.19  3.000
 8B1  H27  C19  N3   111.47  3.000
 8B1  H26  C19  N3   110.33  3.000
 8B1  C18  C19  N3   109.95  3.000
 8B1  C18  O    C17  110.82  3.000
 8B1  H2   N1   C10  119.40  3.000
 8B1  H2   N1   C11  116.24  3.000
 8B1  C10  N1   C11  123.62  3.000
 8B1  H6   N2   C12  117.87  3.000
 8B1  H6   N2   C13  118.45  3.000
 8B1  C12  N2   C13  123.62  3.000
 8B1  H13  C11  C20  108.59  3.000
 8B1  H13  C11  C12  108.54  3.000
 8B1  C20  C11  C12  111.77  3.000
 8B1  H13  C11  N1   106.87  3.000
 8B1  C20  C11  N1   111.50  3.000
 8B1  C12  C11  N1   109.40  3.000
 8B1  H15  C12  H14  106.91  3.000
 8B1  H15  C12  C11  109.15  3.000
 8B1  H14  C12  C11  109.94  3.000
 8B1  H15  C12  N2   107.88  3.000
 8B1  H14  C12  N2   108.66  3.000
 8B1  C11  C12  N2   114.04  3.000
 8B1  H38  C20  C21  108.05  3.000
 8B1  H38  C20  C25  108.22  3.000
 8B1  C21  C20  C25  109.80  3.000
 8B1  H38  C20  C11  107.48  3.000
 8B1  C25  C20  C11  111.33  3.000
 8B1  C21  C20  C11  111.81  3.000
 8B1  H40  C25  H39  106.64  3.000
 8B1  H40  C25  C24  109.65  3.000
 8B1  H39  C25  C24  109.25  3.000
 8B1  H40  C25  C20  110.19  3.000
 8B1  H39  C25  C20  108.78  3.000
 8B1  C24  C25  C20  112.16  3.000
 8B1  H42  C24  H41  106.45  3.000
 8B1  H42  C24  C23  109.19  3.000
 8B1  H41  C24  C23  110.53  3.000
 8B1  H42  C24  C25  109.40  3.000
 8B1  H41  C24  C25  109.77  3.000
 8B1  C23  C24  C25  111.37  3.000
 8B1  H44  C23  H43  106.43  3.000
 8B1  H44  C23  C22  110.23  3.000
 8B1  H43  C23  C22  109.63  3.000
 8B1  H44  C23  C24  110.40  3.000
 8B1  H43  C23  C24  109.51  3.000
 8B1  C22  C23  C24  110.55  3.000
 8B1  H46  C22  H45  106.46  3.000
 8B1  H46  C22  C21  108.82  3.000
 8B1  H45  C22  C21  109.79  3.000
 8B1  H46  C22  C23  109.04  3.000
 8B1  H45  C22  C23  110.62  3.000
 8B1  C21  C22  C23  111.94  3.000
 8B1  H48  C21  H47  106.52  3.000
 8B1  H48  C21  C22  109.64  3.000
 8B1  H47  C21  C22  108.77  3.000
 8B1  H48  C21  C20  108.88  3.000
 8B1  H47  C21  C20  110.98  3.000
 8B1  C22  C21  C20  111.90  3.000
 8B1  H5   C2   H4   107.88  3.000
 8B1  H5   C2   H3   107.50  3.000
 8B1  H4   C2   H3   107.87  3.000
 8B1  H5   C2   C1   110.63  3.000
 8B1  H4   C2   C1   111.40  3.000
 8B1  H3   C2   C1   111.39  3.000
 8B1  C30  C3   C4   119.16  3.000
 8B1  C4   C3   C1   120.12  3.000
 8B1  C30  C3   C1   120.72  3.000
 8B1  H8   C4   C5   120.74  3.000
 8B1  H8   C4   C3   120.29  3.000
 8B1  C5   C4   C3   118.98  3.000
 8B1  H9   N4   C26  120.00  3.000
 8B1  H9   N4   C9   118.64  3.000
 8B1  C26  N4   C9   121.30  3.000
 8B1  S    C5   C6   108.96  3.000
 8B1  S    C5   C4   129.20  3.000
 8B1  C6   C5   C4   121.84  3.000
 8B1  C29  C6   N    125.84  3.000
 8B1  C29  C6   C5   119.01  3.000
 8B1  N    C6   C5   115.15  3.000
 8B1  N    C7   S    115.36  3.000
 8B1  S    C7   C8   120.40  3.000
 8B1  N    C7   C8   124.22  3.000
 8B1  H11  C8   H10  108.06  3.000
 8B1  H11  C8   C9   111.05  3.000
 8B1  H10  C8   C9   109.46  3.000
 8B1  H11  C8   C7   107.02  3.000
 8B1  H10  C8   C7   109.59  3.000
 8B1  C9   C8   C7   111.57  3.000
 8B1  H12  C9   C10  105.35  3.000
 8B1  H12  C9   C8   108.10  3.000
 8B1  C10  C9   C8   115.14  3.000
 8B1  H12  C9   N4   106.42  3.000
 8B1  C8   C9   N4   111.76  3.000
 8B1  C10  C9   N4   109.51  3.000
 8B1  C7   S    C5    89.05  3.000
 8B1  C7   N    C6   111.49  3.000
 8B1  H33  C29  C30  120.88  3.000
 8B1  H33  C29  C6   120.04  3.000
 8B1  C30  C29  C6   119.08  3.000
 8B1  H34  C30  C29  118.58  3.000
 8B1  H34  C30  C3   119.48  3.000
 8B1  C29  C30  C3   121.94  3.000
 8B1  H37  C    H36  107.90  3.000
 8B1  H37  C    H35  107.93  3.000
 8B1  H36  C    H35  107.39  3.000
 8B1  H37  C    C1   111.50  3.000
 8B1  H36  C    C1   110.50  3.000
 8B1  H35  C    C1   111.44  3.000
 8B1  H30  C28  H32  108.25  3.000
 8B1  H32  C28  H31  107.94  3.000
 8B1  H30  C28  H31  107.90  3.000
 8B1  H32  C28  C27  110.52  3.000
 8B1  H31  C28  C27  111.00  3.000
 8B1  H30  C28  C27  111.12  3.000
 8B1  O2   C10  C9   119.31  3.000
 8B1  O2   C10  N1   123.80  3.000
 8B1  C9   C10  N1   116.79  3.000
 8B1  O3   C26  C27  122.13  3.000
 8B1  C27  C26  N4   116.44  3.000
 8B1  O3   C26  N4   121.42  3.000
 8B1  H1   C1   C    107.76  3.000
 8B1  H1   C1   C3   107.19  3.000
 8B1  C    C1   C3   111.89  3.000
 8B1  H1   C1   C2   107.67  3.000
 8B1  C    C1   C2   111.07  3.000
 8B1  C3   C1   C2   111.03  3.000
 8B1  H29  C27  H28  106.85  3.000
 8B1  H29  C27  C28  109.73  3.000
 8B1  H28  C27  C28  110.21  3.000
 8B1  H29  C27  C26  107.73  3.000
 8B1  H28  C27  C26  111.45  3.000
 8B1  C28  C27  C26  110.75  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
 8B1  CONST_01  C6   C29  C30  C3      0.00   0.0  0
 8B1  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 8B1  CONST_03  S    C5   C4   C3    180.00   0.0  0
 8B1  CONST_04  N    C6   C5   C4    180.00   0.0  0
 8B1  CONST_05  C29  C6   C5   C4      0.00   0.0  0
 8B1  CONST_06  C7   S    C5   C4    180.00   0.0  0
 8B1  CONST_07  C29  C30  C3   C4      0.00   0.0  0
 8B1  CONST_08  C7   N    C6   C5      0.00   0.0  0
 8B1  CONST_09  C30  C29  C6   C5      0.00   0.0  0
 8B1  CONST_10  N    C7   S    C5      0.00   0.0  0
 8B1  CONST_11  C30  C3   C4   C5      0.00   0.0  0
 8B1  CONST_12  S    C7   N    C6      0.00   0.0  0
 8B1  CONST_13  C7   S    C5   C6      0.00   0.0  0
 8B1  CONST_14  C29  C6   N    C7    180.00   0.0  0
 8B1  CONST_15  N    C6   C5   S       0.00   0.0  0
 8B1  CONST_16  C29  C6   C5   S     180.00   0.0  0
 8B1  CONST_17  C30  C29  C6   N     180.00   0.0  0
 8B1  CONST_18  C29  C30  C3   C1    180.00   0.0  0
 8B1  CONST_19  C5   C4   C3   C1    180.00   0.0  0
 8B1  CONST_20  C8   C7   S    C5    180.00   0.0  0
 8B1  CONST_21  C8   C7   N    C6    180.00   0.0  0
 8B1  CONST_22  H33  C29  C30  C3    180.00   0.0  0
 8B1  CONST_23  H34  C30  C3   C4    180.00   0.0  0
 8B1  CONST_24  H8   C4   C5   C6    180.00   0.0  0
 8B1  CONST_25  C12  N2   C13  O1      0.00   0.0  0
 8B1  CONST_26  C12  N2   C13  C14   180.00   0.0  0
 8B1  CONST_27  C9   C10  N1   C11   180.00   0.0  0
 8B1  CONST_28  O2   C10  N1   C11     0.00   0.0  0
 8B1  CONST_29  O3   C26  N4   C9      0.00   0.0  0
 8B1  CONST_30  C27  C26  N4   C9    180.00   0.0  0
 8B1  CONST_31  H6   N2   C13  O1    180.00   0.0  0
 8B1  CONST_32  H2   N1   C10  C9      0.00   0.0  0
 8B1  CONST_33  H9   N4   C26  C27     0.00   0.0  0
 8B1  Var_01    O    C18  C19  N3    -57.14  30.0  1
 8B1  Var_02    O    C17  C16  N3     57.93  30.0  1
 8B1  Var_03    C18  C19  N3   C16    57.17  30.0  1
 8B1  Var_04    C19  C18  O    C17    56.64  30.0  1
 8B1  Var_05    C19  N3   C16  C17   -57.67  30.0  1
 8B1  Var_06    C23  C22  C21  C20   -55.46  30.0  1
 8B1  Var_07    C23  C24  C25  C20    56.28  30.0  1
 8B1  Var_08    C22  C23  C24  C25   -55.16  30.0  1
 8B1  Var_09    C21  C22  C23  C24    55.00  30.0  1
 8B1  Var_10    C30  C3   C1   C2     67.03  30.0  2
 8B1  Var_11    N    C7   C8   C9    113.12  30.0  2
 8B1  Var_12    C13  C14  C15  N3    175.18  30.0  3
 8B1  Var_13    H3   C2   C1   C3    -65.00  30.0  3
 8B1  Var_14    H35  C    C1   C3     65.35  30.0  3
 8B1  Var_15    C15  C14  C13  O1     28.65  30.0  3
 8B1  Var_16    C11  C12  N2   C13   -97.29  30.0  2
 8B1  Var_17    C28  C27  C26  N4   -119.57  30.0  3
 8B1  Var_18    H30  C28  C27  C26   -55.06  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
 8B1  chir_01  C11  C12  C20  N1   positiv
 8B1  chir_02  C20  C21  C11  C25  positiv
 8B1  chir_03  C9   N4   C10  C8   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
 8B1  plan-1  O1   0.020
 8B1  plan-1  C13  0.020
 8B1  plan-1  C14  0.020
 8B1  plan-1  N2   0.020
 8B1  plan-1  C12  0.020
 8B1  plan-1  H6   0.020
 8B1  plan-2  C3   0.020
 8B1  plan-2  C4   0.020
 8B1  plan-2  C5   0.020
 8B1  plan-2  C6   0.020
 8B1  plan-2  C7   0.020
 8B1  plan-2  C8   0.020
 8B1  plan-2  S    0.020
 8B1  plan-2  N    0.020
 8B1  plan-2  C29  0.020
 8B1  plan-2  C30  0.020
 8B1  plan-2  H8   0.020
 8B1  plan-2  H33  0.020
 8B1  plan-2  H34  0.020
 8B1  plan-2  C1   0.020
 8B1  plan-3  N4   0.020
 8B1  plan-3  C9   0.020
 8B1  plan-3  H9   0.020
 8B1  plan-3  C26  0.020
 8B1  plan-3  C27  0.020
 8B1  plan-3  O3   0.020
 8B1  plan-4  N1   0.020
 8B1  plan-4  C11  0.020
 8B1  plan-4  C9   0.020
 8B1  plan-4  O2   0.020
 8B1  plan-4  H2   0.020
 8B1  plan-4  C10  0.020

