# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:25:08 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2ccccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4
#
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
 G26  G26  (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-N-[(1R)-1-benzyl-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  ligand  79  41  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G26
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
 G26  C     C  CR5   0  -0.192   3.2351   0.1404   1.2976
 G26  C1    C  CR15  0  -0.203   1.7941   0.2412   1.8372
 G26  C2    C  CR15  0  -0.198   1.4222  -1.5732   0.2934
 G26  C3    C  CH1   0  -0.207   0.9522  -1.7619  -1.1542
 G26  C4    C  C     0   0.557  -0.5663  -2.0085  -1.1575
 G26  C5    C  CH3   0  -0.654   4.2966   0.1115   2.3908
 G26  C6    C  CH3   0  -0.618   3.5236   1.2937   0.3415
 G26  C7    C  C     0   0.575   1.6056  -0.4659   3.1803
 G26  C8    C  CH1   0  -0.113   1.0672  -0.0845   5.5432
 G26  C10   C  CH2   0  -0.153   1.9697   0.4324   6.6482
 G26  C12   C  CH2   0  -0.656   2.1145   0.6125  -3.8517
 G26  C13   C  CR16  0  -0.328  -0.1874   1.6477  -3.8916
 G26  C14   C  CR6   0   0.098   0.7786   0.8570  -4.5108
 G26  C15   C  CR16  0  -0.283   0.4537   0.2070  -5.6994
 G26  C16   C  CR16  0  -0.240  -0.8120   0.3418  -6.2528
 G26  C17   C  CR16  0  -0.263  -1.7729   1.1208  -5.6207
 G26  C18   C  CR16  0  -0.217  -1.4571   1.7763  -4.4392
 G26  C19   C  CH2   0  -0.518  -0.4085   0.3181   5.7472
 G26  C20   C  CR16  0  -0.278  -2.6058  -0.6077   2.1668
 G26  C21   C  CR16  0  -0.231  -2.3302  -1.6056   3.0941
 G26  C22   C  CR16  0  -0.279  -1.6575  -1.3005   4.2686
 G26  C23   C  CR6   0   0.126  -1.2397   0.0014   4.5363
 G26  C24   C  CR16  0  -0.310  -1.5315   0.9948   3.6050
 G26  C25   C  CR16  0  -0.260  -2.2121   0.6973   2.4309
 G26  C26   C  CR16  0  -0.242  -3.2907   2.2807  -1.1577
 G26  C27   C  CR16  0  -0.270  -4.4061   2.6086  -1.9177
 G26  C28   C  CR16  0  -0.239  -4.9620   1.6559  -2.7610
 G26  C29   C  CR16  0  -0.300  -4.4031   0.3877  -2.8444
 G26  C30   C  CR6   0   0.099  -3.2887   0.0504  -2.0841
 G26  C31   C  CR16  0  -0.286  -2.7372   1.0108  -1.2413
 G26  N     N  NR15  0  -0.600   0.9331  -0.3074   0.8100
 G26  N1    N  NH1   0  -0.627   1.5367   0.3519   4.2456
 G26  N2    N  NH1   0  -0.635   1.3281  -0.6423  -1.9626
 G26  N3    N  NH1   0  -0.638  -1.2640  -1.3212  -2.0724
 G26  O     O  O     0  -0.470   1.5098  -1.6810   3.2552
 G26  O1    O  O     0  -0.479  -1.0626  -2.7884  -0.3596
 G26  O2    O  O     0  -0.466   2.4117  -1.7631  -3.6040
 G26  S     S  S2    0   0.029   3.2361  -1.4623   0.3975
 G26  H1    H  HCR5  0   0.275   1.5516   1.3024   1.9585
 G26  H2    H  HCR5  0   0.283   1.1013  -2.4372   0.8749
 G26  H3    H  HCH1  0   0.313   1.4163  -2.6635  -1.5618
 G26  H51   H  HCH3  0   0.251   5.2923   0.0600   1.9496
 G26  H52   H  HCH3  0   0.241   4.2513   1.0254   2.9867
 G26  H53   H  HCH3  0   0.249   4.1841  -0.7410   3.0582
 G26  H61   H  HCH3  0   0.243   4.4822   1.1500  -0.1567
 G26  H62   H  HCH3  0   0.228   2.7587   1.3924  -0.4264
 G26  H63   H  HCH3  0   0.235   3.5704   2.2357   0.8928
 G26  H8    H  HCH1  0   0.267   1.1365  -1.1725   5.5576
 G26  H91   H  HCH2  0   0.266  -2.9986  -1.7901  -3.1336
 G26  H92   H  HCH2  0   0.273  -3.0966  -1.9759  -1.3952
 G26  H101  H  HCH2  0   0.205   1.6098   0.0355   7.6060
 G26  H102  H  HCH2  0   0.216   2.9780   0.0322   6.4888
 G26  H121  H  HCH2  0   0.283   2.3512   1.4225  -3.1579
 G26  H122  H  HCH2  0   0.291   2.9149   0.5548  -4.5880
 G26  H15   H  HCR6  0   0.254   1.1917  -0.4153  -6.1909
 G26  H16   H  HCR6  0   0.257  -1.0505  -0.1687  -7.1770
 G26  H17   H  HCR6  0   0.254  -2.7645   1.2137  -6.0438
 G26  H18   H  HCR6  0   0.263  -2.2015   2.3787  -3.9348
 G26  H191  H  HCH2  0   0.255  -0.7848  -0.2087   6.6278
 G26  H192  H  HCH2  0   0.252  -0.4707   1.3864   5.9645
 G26  H20   H  HCR6  0   0.249  -3.1272  -0.8463   1.2483
 G26  H21   H  HCR6  0   0.251  -2.6351  -2.6252   2.8969
 G26  H22   H  HCR6  0   0.243  -1.4423  -2.0878   4.9819
 G26  H24   H  HCR6  0   0.249  -1.2207   2.0152   3.7984
 G26  H25   H  HCR6  0   0.253  -2.4338   1.4871   1.7237
 G26  H26   H  HCR6  0   0.256  -2.8430   3.0184  -0.5039
 G26  H27   H  HCR6  0   0.256  -4.8338   3.6010  -1.8577
 G26  H28   H  HCR6  0   0.256  -5.8270   1.9020  -3.3634
 G26  H29   H  HCR6  0   0.251  -4.8343  -0.3430  -3.5185
 G26  H31   H  HCR6  0   0.233  -1.8525   0.7804  -0.6592
 G26  HN    H  HNR5  0   0.383  -0.0196  -0.4020   1.1491
 G26  HN1   H  HNH1  0   0.392   1.5742   1.3469   4.0879
 G26  HN2   H  HNH1  0   0.398   1.1452   0.2633  -1.5553
 G26  HN3   H  HNH1  0   0.410  -0.7637  -0.7158  -2.7057
 G26  C11   C  C     0   0.533   2.0114  -0.7177  -3.1255
 G26  O4    O  OH1   0  -0.672   1.9633   1.8414   6.6270
 G26  C9    C  CH2   0  -0.336  -2.7012  -1.3364  -2.1852
 G26  H13   H  HCR6  0   0.254   0.0499   2.1639  -2.9681
 G26  HO4   H  HOH1  0   0.461   2.6069   2.1564   7.2675

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
 G26  C    C1    single    1.542  0.020  1.542
 G26  C    C5    single    1.524  0.020  1.524
 G26  C    C6    single    1.526  0.020  1.526
 G26  C    S     single    1.838  0.020  1.838
 G26  C1   C7    single    1.530  0.020  1.530
 G26  C1   N     single    1.448  0.020  1.448
 G26  C1   H1    single    0.970  0.020  1.090
 G26  C2   C3    single    1.534  0.020  1.534
 G26  C2   N     single    1.452  0.020  1.452
 G26  C2   S     single    1.820  0.020  1.820
 G26  C2   H2    single    0.970  0.020  1.090
 G26  C3   C4    single    1.538  0.020  1.538
 G26  C3   N2    single    1.431  0.020  1.431
 G26  C3   H3    single    0.970  0.020  1.090
 G26  C4   N3    single    1.340  0.020  1.340
 G26  C4   O1    double    1.221  0.020  1.221
 G26  C5   H51   single    0.970  0.020  1.090
 G26  C5   H52   single    0.970  0.020  1.090
 G26  C5   H53   single    0.970  0.020  1.090
 G26  C6   H61   single    0.970  0.020  1.090
 G26  C6   H62   single    0.970  0.020  1.090
 G26  C6   H63   single    0.970  0.020  1.090
 G26  C7   N1    single    1.345  0.020  1.345
 G26  C7   O     double    1.221  0.020  1.221
 G26  C8   C10   single    1.517  0.020  1.517
 G26  C8   C19   single    1.543  0.020  1.543
 G26  C8   N1    single    1.447  0.020  1.447
 G26  C8   H8    single    0.970  0.020  1.090
 G26  C9   C30   single    1.510  0.020  1.510
 G26  C9   N3    single    1.442  0.020  1.442
 G26  C9   H91   single    0.970  0.020  1.090
 G26  C9   H92   single    0.970  0.020  1.090
 G26  C10  O4    single    1.409  0.020  1.409
 G26  C10  H101  single    0.970  0.020  1.090
 G26  C10  H102  single    0.970  0.020  1.090
 G26  C11  C12   single    1.519  0.020  1.519
 G26  C11  N2    single    1.351  0.020  1.351
 G26  C11  O2    double    1.217  0.020  1.217
 G26  C12  C14   single    1.510  0.020  1.510
 G26  C12  H121  single    0.970  0.020  1.090
 G26  C12  H122  single    0.970  0.020  1.090
 G26  C13  C14   aromatic  1.393  0.020  1.393
 G26  C13  C18   aromatic  1.389  0.020  1.389
 G26  C13  H13   single    0.930  0.020  1.080
 G26  C14  C15   aromatic  1.393  0.020  1.393
 G26  C15  C16   aromatic  1.388  0.020  1.388
 G26  C15  H15   single    0.930  0.020  1.080
 G26  C16  C17   aromatic  1.389  0.020  1.389
 G26  C16  H16   single    0.930  0.020  1.080
 G26  C17  C18   aromatic  1.388  0.020  1.388
 G26  C17  H17   single    0.930  0.020  1.080
 G26  C18  H18   single    0.930  0.020  1.080
 G26  C19  C23   single    1.502  0.020  1.502
 G26  C19  H191  single    0.970  0.020  1.090
 G26  C19  H192  single    0.970  0.020  1.090
 G26  C20  C21   aromatic  1.390  0.020  1.390
 G26  C20  C25   aromatic  1.388  0.020  1.388
 G26  C20  H20   single    0.930  0.020  1.080
 G26  C21  C22   aromatic  1.387  0.020  1.387
 G26  C21  H21   single    0.930  0.020  1.080
 G26  C22  C23   aromatic  1.393  0.020  1.393
 G26  C22  H22   single    0.930  0.020  1.080
 G26  C23  C24   aromatic  1.393  0.020  1.393
 G26  C24  C25   aromatic  1.389  0.020  1.389
 G26  C24  H24   single    0.930  0.020  1.080
 G26  C25  H25   single    0.930  0.020  1.080
 G26  C26  C27   aromatic  1.389  0.020  1.389
 G26  C26  C31   aromatic  1.388  0.020  1.388
 G26  C26  H26   single    0.930  0.020  1.080
 G26  C27  C28   aromatic  1.388  0.020  1.388
 G26  C27  H27   single    0.930  0.020  1.080
 G26  C28  C29   aromatic  1.388  0.020  1.388
 G26  C28  H28   single    0.930  0.020  1.080
 G26  C29  C30   aromatic  1.391  0.020  1.391
 G26  C29  H29   single    0.930  0.020  1.080
 G26  C30  C31   aromatic  1.392  0.020  1.392
 G26  C31  H31   single    0.930  0.020  1.080
 G26  N    HN    single    0.890  0.020  1.040
 G26  N1   HN1   single    0.860  0.020  1.020
 G26  N2   HN2   single    0.860  0.020  1.020
 G26  N3   HN3   single    0.860  0.020  1.020
 G26  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
 G26  S     C    C6    110.62  3.000
 G26  S     C    C5    109.53  3.000
 G26  C6    C    C5    109.40  3.000
 G26  S     C    C1    103.23  3.000
 G26  C6    C    C1    110.28  3.000
 G26  C5    C    C1    113.65  3.000
 G26  H1    C1   N     108.30  3.000
 G26  H1    C1   C7    108.86  3.000
 G26  N     C1   C7    111.99  3.000
 G26  H1    C1   C     108.00  3.000
 G26  N     C1   C     106.42  3.000
 G26  C7    C1   C     113.09  3.000
 G26  H2    C2   S     108.13  3.000
 G26  H2    C2   N     113.71  3.000
 G26  S     C2   N     105.20  3.000
 G26  H2    C2   C3    108.41  3.000
 G26  S     C2   C3    111.52  3.000
 G26  N     C2   C3    109.87  3.000
 G26  H3    C3   N2    108.85  3.000
 G26  H3    C3   C4    106.62  3.000
 G26  N2    C3   C4    112.55  3.000
 G26  H3    C3   C2    108.87  3.000
 G26  N2    C3   C2    110.88  3.000
 G26  C4    C3   C2    108.92  3.000
 G26  O1    C4   N3    124.19  3.000
 G26  O1    C4   C3    120.15  3.000
 G26  N3    C4   C3    115.67  3.000
 G26  H53   C5   H52   108.46  3.000
 G26  H53   C5   H51   107.79  3.000
 G26  H52   C5   H51   107.35  3.000
 G26  H53   C5   C     112.50  3.000
 G26  H52   C5   C     110.29  3.000
 G26  H51   C5   C     110.28  3.000
 G26  H63   C6   H62   107.94  3.000
 G26  H63   C6   H61   107.86  3.000
 G26  H62   C6   H61   107.91  3.000
 G26  H63   C6   C     110.10  3.000
 G26  H62   C6   C     112.20  3.000
 G26  H61   C6   C     110.68  3.000
 G26  O     C7   N1    123.54  3.000
 G26  O     C7   C1    121.57  3.000
 G26  N1    C7   C1    114.88  3.000
 G26  H8    C8   N1    106.98  3.000
 G26  H8    C8   C19   108.63  3.000
 G26  N1    C8   C19   110.50  3.000
 G26  H8    C8   C10   107.00  3.000
 G26  N1    C8   C10   110.93  3.000
 G26  C19   C8   C10   112.56  3.000
 G26  H102  C10  H101  107.25  3.000
 G26  H102  C10  O4    111.53  3.000
 G26  H101  C10  O4    111.91  3.000
 G26  H102  C10  C8    108.47  3.000
 G26  H101  C10  C8    108.50  3.000
 G26  O4    C10  C8    109.08  3.000
 G26  H122  C12  H121  108.02  3.000
 G26  H122  C12  C14   111.33  3.000
 G26  H121  C12  C14   110.42  3.000
 G26  H122  C12  C11   109.07  3.000
 G26  H121  C12  C11   111.13  3.000
 G26  C14   C12  C11   106.89  3.000
 G26  H13   C13  C18   119.47  3.000
 G26  H13   C13  C14   119.79  3.000
 G26  C18   C13  C14   120.74  3.000
 G26  C15   C14  C13   118.83  3.000
 G26  C15   C14  C12   120.22  3.000
 G26  C13   C14  C12   120.76  3.000
 G26  H15   C15  C16   119.74  3.000
 G26  H15   C15  C14   119.75  3.000
 G26  C16   C15  C14   120.50  3.000
 G26  H16   C16  C17   120.04  3.000
 G26  H16   C16  C15   119.71  3.000
 G26  C17   C16  C15   120.25  3.000
 G26  H17   C17  C18   120.06  3.000
 G26  H17   C17  C16   120.27  3.000
 G26  C18   C17  C16   119.67  3.000
 G26  H18   C18  C17   120.22  3.000
 G26  H18   C18  C13   119.77  3.000
 G26  C17   C18  C13   120.01  3.000
 G26  H192  C19  H191  106.96  3.000
 G26  H192  C19  C23   109.58  3.000
 G26  H191  C19  C23   110.93  3.000
 G26  H192  C19  C8    109.63  3.000
 G26  H191  C19  C8    108.06  3.000
 G26  C23   C19  C8    111.56  3.000
 G26  H20   C20  C25   120.33  3.000
 G26  H20   C20  C21   120.22  3.000
 G26  C25   C20  C21   119.45  3.000
 G26  H21   C21  C22   119.87  3.000
 G26  H21   C21  C20   119.93  3.000
 G26  C22   C21  C20   120.20  3.000
 G26  H22   C22  C23   119.52  3.000
 G26  H22   C22  C21   119.58  3.000
 G26  C23   C22  C21   120.90  3.000
 G26  C24   C23  C22   118.37  3.000
 G26  C24   C23  C19   120.30  3.000
 G26  C22   C23  C19   121.18  3.000
 G26  H24   C24  C25   119.53  3.000
 G26  H24   C24  C23   119.47  3.000
 G26  C25   C24  C23   121.00  3.000
 G26  H25   C25  C24   119.73  3.000
 G26  H25   C25  C20   120.21  3.000
 G26  C24   C25  C20   120.06  3.000
 G26  H26   C26  C31   119.66  3.000
 G26  H26   C26  C27   120.11  3.000
 G26  C31   C26  C27   120.22  3.000
 G26  H27   C27  C28   120.31  3.000
 G26  H27   C27  C26   120.23  3.000
 G26  C28   C27  C26   119.46  3.000
 G26  H28   C28  C29   119.73  3.000
 G26  H28   C28  C27   120.13  3.000
 G26  C29   C28  C27   120.14  3.000
 G26  H29   C29  C30   119.70  3.000
 G26  H29   C29  C28   119.55  3.000
 G26  C30   C29  C28   120.75  3.000
 G26  C31   C30  C29   118.77  3.000
 G26  C31   C30  C9    121.35  3.000
 G26  C29   C30  C9    119.88  3.000
 G26  H31   C31  C30   120.13  3.000
 G26  H31   C31  C26   119.19  3.000
 G26  C30   C31  C26   120.66  3.000
 G26  HN    N    C2    110.70  3.000
 G26  HN    N    C1    110.87  3.000
 G26  C2    N    C1    112.48  3.000
 G26  HN1   N1   C8    116.73  3.000
 G26  HN1   N1   C7    118.32  3.000
 G26  C8    N1   C7    122.92  3.000
 G26  HN2   N2   C11   119.27  3.000
 G26  HN2   N2   C3    115.22  3.000
 G26  C11   N2   C3    125.13  3.000
 G26  HN3   N3   C9    116.84  3.000
 G26  HN3   N3   C4    118.56  3.000
 G26  C9    N3   C4    124.54  3.000
 G26  C2    S    C      94.62  3.000
 G26  O2    C11  N2    123.55  3.000
 G26  O2    C11  C12   122.80  3.000
 G26  N2    C11  C12   113.39  3.000
 G26  HO4   O4   C10   108.34  3.000
 G26  H92   C9   H91   106.66  3.000
 G26  H92   C9   N3    108.11  3.000
 G26  H91   C9   N3    110.10  3.000
 G26  H92   C9   C30   110.43  3.000
 G26  H91   C9   C30   109.49  3.000
 G26  N3    C9   C30   111.90  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
 G26  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 G26  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 G26  CONST_03  C17  C18  C13  C14     0.00   0.0  0
 G26  CONST_04  C17  C16  C15  C14     0.00   0.0  0
 G26  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 G26  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 G26  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 G26  CONST_08  C23  C24  C25  C20     0.00   0.0  0
 G26  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 G26  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 G26  CONST_11  C25  C20  C21  C22     0.00   0.0  0
 G26  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 G26  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 G26  CONST_14  C29  C30  C31  C26     0.00   0.0  0
 G26  CONST_15  C30  C31  C26  C27     0.00   0.0  0
 G26  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 G26  CONST_17  C31  C26  C27  C28     0.00   0.0  0
 G26  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 G26  CONST_19  C28  C29  C30  C9    180.00   0.0  0
 G26  CONST_20  C26  C31  C30  C9    180.00   0.0  0
 G26  CONST_21  C18  C13  C14  C12   180.00   0.0  0
 G26  CONST_22  C16  C15  C14  C12   180.00   0.0  0
 G26  CONST_23  C21  C22  C23  C19   180.00   0.0  0
 G26  CONST_24  C25  C24  C23  C19   180.00   0.0  0
 G26  CONST_25  H15  C15  C14  C13   180.00   0.0  0
 G26  CONST_26  H17  C17  C18  C13   180.00   0.0  0
 G26  CONST_27  H18  C18  C13  C14   180.00   0.0  0
 G26  CONST_28  H16  C16  C15  C14   180.00   0.0  0
 G26  CONST_29  H13  C13  C14  C15   180.00   0.0  0
 G26  CONST_30  H22  C22  C21  C20   180.00   0.0  0
 G26  CONST_31  H24  C24  C25  C20   180.00   0.0  0
 G26  CONST_32  H25  C25  C20  C21   180.00   0.0  0
 G26  CONST_33  H20  C20  C21  C22   180.00   0.0  0
 G26  CONST_34  H21  C21  C22  C23   180.00   0.0  0
 G26  CONST_35  H28  C28  C27  C26   180.00   0.0  0
 G26  CONST_36  H31  C31  C26  C27   180.00   0.0  0
 G26  CONST_37  H29  C29  C28  C27   180.00   0.0  0
 G26  CONST_38  H26  C26  C27  C28   180.00   0.0  0
 G26  CONST_39  H27  C27  C28  C29   180.00   0.0  0
 G26  CONST_40  C8   N1   C7   C1    180.00   0.0  0
 G26  CONST_41  HN1  N1   C7   C1      0.00   0.0  0
 G26  CONST_42  C9   N3   C4   C3    180.00   0.0  0
 G26  CONST_43  C12  C11  N2   C3    180.00   0.0  0
 G26  CONST_44  O2   C11  N2   C3      0.00   0.0  0
 G26  CONST_45  O    C7   N1   C8      0.00   0.0  0
 G26  CONST_46  O1   C4   N3   C9      0.00   0.0  0
 G26  CONST_47  HN3  N3   C4   C3      0.00   0.0  0
 G26  CONST_48  HN2  N2   C11  C12     0.00   0.0  0
 G26  Var_01    C5   C    S    C2    138.82  30.0  1
 G26  Var_02    C22  C23  C19  C8     77.47  30.0  2
 G26  Var_03    C13  C14  C12  C11    96.20  30.0  2
 G26  Var_04    N3   C9   C30  C29   144.30  30.0  2
 G26  Var_05    H51  C5   C    C1   -178.87  30.0  3
 G26  Var_06    H61  C6   C    C1   -171.59  30.0  3
 G26  Var_07    C30  C9   N3   C4    123.02  30.0  1
 G26  Var_08    N2   C11  C12  C14   -77.10  30.0  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
 G26  chir_01  C1  C   C7   N    positiv
 G26  chir_02  C2  S   N    C3   negativ
 G26  chir_03  C3  N2  C2   C4   negativ
 G26  chir_04  C8  N1  C10  C19  negativ

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
 G26  plan-1  C12  0.020
 G26  plan-1  C13  0.020
 G26  plan-1  C14  0.020
 G26  plan-1  C15  0.020
 G26  plan-1  C16  0.020
 G26  plan-1  C17  0.020
 G26  plan-1  C18  0.020
 G26  plan-1  H15  0.020
 G26  plan-1  H16  0.020
 G26  plan-1  H17  0.020
 G26  plan-1  H18  0.020
 G26  plan-1  H13  0.020
 G26  plan-2  C19  0.020
 G26  plan-2  C20  0.020
 G26  plan-2  C21  0.020
 G26  plan-2  C22  0.020
 G26  plan-2  C23  0.020
 G26  plan-2  C24  0.020
 G26  plan-2  C25  0.020
 G26  plan-2  H20  0.020
 G26  plan-2  H21  0.020
 G26  plan-2  H22  0.020
 G26  plan-2  H24  0.020
 G26  plan-2  H25  0.020
 G26  plan-3  C26  0.020
 G26  plan-3  C27  0.020
 G26  plan-3  C28  0.020
 G26  plan-3  C29  0.020
 G26  plan-3  C30  0.020
 G26  plan-3  C31  0.020
 G26  plan-3  H26  0.020
 G26  plan-3  H27  0.020
 G26  plan-3  H28  0.020
 G26  plan-3  H29  0.020
 G26  plan-3  H31  0.020
 G26  plan-3  C9   0.020
 G26  plan-4  C1   0.020
 G26  plan-4  C7   0.020
 G26  plan-4  C8   0.020
 G26  plan-4  N1   0.020
 G26  plan-4  O    0.020
 G26  plan-4  HN1  0.020
 G26  plan-5  C3   0.020
 G26  plan-5  C12  0.020
 G26  plan-5  N2   0.020
 G26  plan-5  O2   0.020
 G26  plan-5  HN2  0.020
 G26  plan-5  C11  0.020
 G26  plan-6  C3   0.020
 G26  plan-6  C4   0.020
 G26  plan-6  N3   0.020
 G26  plan-6  O1   0.020
 G26  plan-6  HN3  0.020
 G26  plan-6  C9   0.020

