# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 20:56:08 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NCc3ccc(OC)cc3)c4cc(OC)nc(OC)n4
#
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
 26S  26S  (2R)-4-(2,6-dimethoxypyrimidin-4-yl)-1-[(4-ethylphenyl)sulfonyl]-N-(4-methoxybenzyl)piperazine-2-carboxamide  ligand  72  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_26S
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
 26S  C1    C  CR16  0  -0.292  -5.1069   1.2777  -0.0985
 26S  C2    C  CR16  0  -0.272  -3.4475   1.9294   1.4842
 26S  C3    C  CR16  0  -0.303  -0.5257  -5.7885   0.5935
 26S  C4    C  CR16  0  -0.294   1.8616  -5.9759   0.6138
 26S  C5    C  CR16  0  -0.329  -5.7734   2.4753   0.0952
 26S  C6    C  CR16  0  -0.368  -4.0990   3.1378   1.6906
 26S  C7    C  CR16  0  -0.205  -0.4389  -4.5960  -0.1081
 26S  C8    C  CR16  0  -0.229   1.9684  -4.7941  -0.0983
 26S  C9    C  CR16  0  -0.532   3.9861   2.4245  -0.0594
 26S  C10   C  CR6   0   0.138   0.6157  -6.4922   0.9690
 26S  C11   C  CR6   0   0.061  -3.9364   0.9811   0.5937
 26S  C12   C  CR6   0   0.371  -5.2733   3.4185   0.9930
 26S  C13   C  CR6   0  -0.169   0.8126  -4.1044  -0.4459
 26S  C14   C  CR6   0   0.567   2.7172   2.0902   0.4283
 26S  C15   C  CR6   0   0.570   4.1279   3.7182  -0.5378
 26S  C16   C  CR6   0   0.584   1.9890   4.1718  -0.0781
 26S  C17   C  C     0   0.545  -0.8248  -0.8672   0.4395
 26S  C18   C  CH2   0  -0.354   3.3004  -0.2718   0.8317
 26S  C19   C  CH2   0  -0.283   2.8882  -1.0864  -0.3805
 26S  C20   C  CH2   0  -0.326   1.0758   0.4556   1.1960
 26S  C21   C  CH1   0  -0.171   0.5457  -0.3597   0.0029
 26S  C22   C  CH3   0  -0.657   0.4735  -8.9767   0.6966
 26S  C23   C  CH3   0  -0.436  -5.5219   5.5384   2.0312
 26S  C24   C  CH3   0  -0.415   5.4815   5.3991  -1.5015
 26S  C25   C  CH3   0  -0.410   1.1400   6.3184  -0.5782
 26S  C27   C  CH2   0  -0.337  -3.2244  -0.3287   0.3866
 26S  N28   N  N     0  -0.521   1.7167   2.9788   0.4056
 26S  N29   N  N     0  -0.532   3.1425   4.6040  -0.5539
 26S  N30   N  NT    0  -0.488   2.4362   0.8771   0.9793
 26S  N31   N  N     0  -0.610   1.4700  -1.4592  -0.2758
 26S  N32   N  NH1   0  -0.627  -1.8455  -0.1188   0.0031
 26S  O33   O  O     0  -0.476  -0.9325  -1.7990   1.2186
 26S  O36   O  O2    0  -0.471  -5.9789   4.5587   1.1207
 26S  O37   O  O2    0  -0.464   5.3165   4.0750  -1.0044
 26S  O38   O  O2    0  -0.450   0.9551   5.0036  -0.0684
 26S  S39   S  S     0   1.370   0.9569  -2.6105  -1.3779
 26S  H1    H  HCR6  0   0.255  -5.5099   0.5613  -0.8047
 26S  H2    H  HCR6  0   0.254  -2.5346   1.7340   2.0347
 26S  H3    H  HCR6  0   0.261  -1.5034  -6.1758   0.8526
 26S  H4    H  HCR6  0   0.262   2.7640  -6.5076   0.8892
 26S  H5    H  HCR6  0   0.262  -6.6838   2.6878  -0.4513
 26S  H6    H  HCR6  0   0.279  -3.6773   3.8417   2.3950
 26S  H7    H  HCR6  0   0.275  -1.3395  -4.0682  -0.3848
 26S  H8    H  HCR6  0   0.278   2.9480  -4.4265  -0.3742
 26S  H9    H  HCR6  0   0.278   4.8224   1.7448  -0.0783
 26S  H18   H  HCH2  0   0.274   3.2208  -0.8783   1.7367
 26S  H18A  H  HCH2  0   0.288   4.3443   0.0142   0.7353
 26S  H19   H  HCH2  0   0.251   3.0864  -0.5109  -1.2904
 26S  H19A  H  HCH2  0   0.276   3.5023  -1.9847  -0.4119
 26S  H20   H  HCH2  0   0.292   0.4319   1.3159   1.3529
 26S  H20A  H  HCH2  0   0.275   1.0506  -0.1662   2.0938
 26S  H21   H  HCH1  0   0.281   0.4608   0.3116  -0.8610
 26S  H22   H  HCH3  0   0.236   0.3963  -9.9274   1.2245
 26S  H22A  H  HCH3  0   0.229  -0.3792  -8.8955   0.0217
 26S  H22B  H  HCH3  0   0.229   1.3800  -9.0028   0.0906
 26S  H23   H  HCH3  0   0.259  -6.2290   6.3623   1.9790
 26S  H23A  H  HCH3  0   0.228  -5.4963   5.1629   3.0576
 26S  H23B  H  HCH3  0   0.228  -4.5286   5.9122   1.7687
 26S  H24   H  HCH3  0   0.234   5.3157   6.1440  -0.7234
 26S  H24A  H  HCH3  0   0.248   6.5111   5.4575  -1.8441
 26S  H24B  H  HCH3  0   0.234   4.8095   5.6057  -2.3340
 26S  H25   H  HCH3  0   0.247   0.1757   6.8105  -0.4814
 26S  H25A  H  HCH3  0   0.232   1.8870   6.8710  -0.0083
 26S  H25B  H  HCH3  0   0.232   1.4373   6.3070  -1.6268
 26S  H26   H  HCH2  0   0.247   1.3487  -7.9305   2.3658
 26S  H26A  H  HCH2  0   0.247  -0.3990  -7.8213   2.2938
 26S  H27   H  HCH2  0   0.265  -3.2304  -0.9205   1.3022
 26S  H27A  H  HCH2  0   0.258  -3.7464  -0.9182  -0.3725
 26S  HN32  H  HNH1  0   0.403  -1.6729   0.5608  -0.7208
 26S  C26   C  CH2   0  -0.505   0.5057  -7.8089   1.6825
 26S  O34   O  OS    0  -0.640   2.0219  -2.8180  -2.3490
 26S  O35   O  OS    0  -0.638  -0.3655  -2.2234  -1.8471

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
 26S  C1   C5    aromatic  1.384  0.020  1.384
 26S  C1   C11   aromatic  1.392  0.020  1.392
 26S  C2   C6    aromatic  1.388  0.020  1.388
 26S  C2   C11   aromatic  1.390  0.020  1.390
 26S  C3   C7    aromatic  1.386  0.020  1.386
 26S  C3   C10   aromatic  1.392  0.020  1.392
 26S  C4   C8    aromatic  1.384  0.020  1.384
 26S  C4   C10   aromatic  1.395  0.020  1.395
 26S  C5   C12   aromatic  1.395  0.020  1.395
 26S  C6   C12   aromatic  1.394  0.020  1.394
 26S  C7   C13   aromatic  1.386  0.020  1.386
 26S  C8   C13   aromatic  1.390  0.020  1.390
 26S  C9   C14   aromatic  1.400  0.020  1.400
 26S  C9   C15   aromatic  1.387  0.020  1.387
 26S  C10  C26   single    1.502  0.020  1.502
 26S  C11  C27   single    1.505  0.020  1.505
 26S  C12  O36   single    1.347  0.020  1.347
 26S  C13  S39   single    1.767  0.020  1.767
 26S  C14  N28   aromatic  1.338  0.020  1.338
 26S  C14  N30   single    1.362  0.020  1.362
 26S  C15  N29   aromatic  1.325  0.020  1.325
 26S  C15  O37   single    1.326  0.020  1.326
 26S  C16  N28   aromatic  1.316  0.020  1.316
 26S  C16  N29   aromatic  1.321  0.020  1.321
 26S  C16  O38   single    1.327  0.020  1.327
 26S  C17  C21   single    1.525  0.020  1.525
 26S  C17  N32   single    1.339  0.020  1.339
 26S  C17  O33   double    1.219  0.020  1.219
 26S  C18  C19   single    1.518  0.020  1.518
 26S  C18  N30   single    1.445  0.020  1.445
 26S  C19  N31   single    1.470  0.020  1.470
 26S  C20  C21   single    1.539  0.020  1.539
 26S  C20  N30   single    1.441  0.020  1.441
 26S  C21  N31   single    1.463  0.020  1.463
 26S  C22  C26   single    1.529  0.020  1.529
 26S  C23  O36   single    1.413  0.020  1.413
 26S  C24  O37   single    1.424  0.020  1.424
 26S  C25  O38   single    1.422  0.020  1.422
 26S  C27  N32   single    1.447  0.020  1.447
 26S  N31  S39   single    1.674  0.020  1.674
 26S  O34  S39   double    1.456  0.020  1.456
 26S  O35  S39   double    1.456  0.020  1.456
 26S  C1   H1    single    0.930  0.020  1.080
 26S  C2   H2    single    0.930  0.020  1.080
 26S  C3   H3    single    0.930  0.020  1.080
 26S  C4   H4    single    0.930  0.020  1.080
 26S  C5   H5    single    0.930  0.020  1.080
 26S  C6   H6    single    0.930  0.020  1.080
 26S  C7   H7    single    0.930  0.020  1.080
 26S  C8   H8    single    0.930  0.020  1.080
 26S  C9   H9    single    0.930  0.020  1.080
 26S  C18  H18   single    0.970  0.020  1.090
 26S  C18  H18A  single    0.970  0.020  1.090
 26S  C19  H19   single    0.970  0.020  1.090
 26S  C19  H19A  single    0.970  0.020  1.090
 26S  C20  H20   single    0.970  0.020  1.090
 26S  C20  H20A  single    0.970  0.020  1.090
 26S  C21  H21   single    0.970  0.020  1.090
 26S  C22  H22   single    0.970  0.020  1.090
 26S  C22  H22A  single    0.970  0.020  1.090
 26S  C22  H22B  single    0.970  0.020  1.090
 26S  C23  H23   single    0.970  0.020  1.090
 26S  C23  H23A  single    0.970  0.020  1.090
 26S  C23  H23B  single    0.970  0.020  1.090
 26S  C24  H24   single    0.970  0.020  1.090
 26S  C24  H24A  single    0.970  0.020  1.090
 26S  C24  H24B  single    0.970  0.020  1.090
 26S  C25  H25   single    0.970  0.020  1.090
 26S  C25  H25A  single    0.970  0.020  1.090
 26S  C25  H25B  single    0.970  0.020  1.090
 26S  C26  H26   single    0.970  0.020  1.090
 26S  C26  H26A  single    0.970  0.020  1.090
 26S  C27  H27   single    0.970  0.020  1.090
 26S  C27  H27A  single    0.970  0.020  1.090
 26S  N32  HN32  single    0.860  0.020  1.020

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
 26S  H1    C1   C11   119.73  3.000
 26S  H1    C1   C5    118.96  3.000
 26S  C11   C1   C5    121.31  3.000
 26S  H2    C2   C11   119.92  3.000
 26S  H2    C2   C6    118.47  3.000
 26S  C11   C2   C6    121.61  3.000
 26S  H3    C3   C10   119.65  3.000
 26S  H3    C3   C7    119.02  3.000
 26S  C10   C3   C7    121.33  3.000
 26S  H4    C4   C10   119.85  3.000
 26S  H4    C4   C8    119.07  3.000
 26S  C10   C4   C8    121.08  3.000
 26S  H5    C5   C12   119.57  3.000
 26S  H5    C5   C1    120.26  3.000
 26S  C12   C5   C1    120.17  3.000
 26S  H6    C6   C12   121.55  3.000
 26S  H6    C6   C2    118.71  3.000
 26S  C12   C6   C2    119.74  3.000
 26S  H7    C7   C13   121.13  3.000
 26S  H7    C7   C3    119.87  3.000
 26S  C13   C7   C3    119.00  3.000
 26S  H8    C8   C13   121.36  3.000
 26S  H8    C8   C4    119.42  3.000
 26S  C13   C8   C4    119.22  3.000
 26S  H9    C9   C15   120.19  3.000
 26S  H9    C9   C14   123.98  3.000
 26S  C15   C9   C14   115.83  3.000
 26S  C26   C10  C4    120.74  3.000
 26S  C26   C10  C3    120.75  3.000
 26S  C4    C10  C3    118.45  3.000
 26S  C27   C11  C2    121.04  3.000
 26S  C27   C11  C1    120.99  3.000
 26S  C2    C11  C1    117.98  3.000
 26S  O36   C12  C6    124.34  3.000
 26S  O36   C12  C5    116.46  3.000
 26S  C6    C12  C5    119.20  3.000
 26S  S39   C13  C8    118.91  3.000
 26S  S39   C13  C7    120.15  3.000
 26S  C8    C13  C7    120.91  3.000
 26S  N30   C14  N28   116.37  3.000
 26S  N30   C14  C9    122.73  3.000
 26S  N28   C14  C9    120.87  3.000
 26S  O37   C15  N29   118.85  3.000
 26S  O37   C15  C9    117.66  3.000
 26S  N29   C15  C9    123.49  3.000
 26S  O38   C16  N29   118.56  3.000
 26S  O38   C16  N28   113.85  3.000
 26S  N29   C16  N28   127.59  3.000
 26S  O33   C17  N32   124.62  3.000
 26S  O33   C17  C21   121.10  3.000
 26S  N32   C17  C21   113.94  3.000
 26S  H18A  C18  H18   106.84  3.000
 26S  H18A  C18  N30   111.98  3.000
 26S  H18   C18  N30   108.25  3.000
 26S  H18A  C18  C19   109.35  3.000
 26S  H18   C18  C19   110.12  3.000
 26S  N30   C18  C19   110.24  3.000
 26S  H19A  C19  H19   107.92  3.000
 26S  H19A  C19  N31   109.69  3.000
 26S  H19   C19  N31   111.53  3.000
 26S  H19A  C19  C18   108.23  3.000
 26S  H19   C19  C18   109.42  3.000
 26S  N31   C19  C18   109.96  3.000
 26S  H20A  C20  H20   108.58  3.000
 26S  H20A  C20  N30   108.17  3.000
 26S  H20   C20  N30   110.48  3.000
 26S  H20A  C20  C21   109.12  3.000
 26S  H20   C20  C21   109.11  3.000
 26S  N30   C20  C21   111.32  3.000
 26S  H21   C21  N31   111.01  3.000
 26S  H21   C21  C20   108.23  3.000
 26S  N31   C21  C20   109.16  3.000
 26S  H21   C21  C17   111.06  3.000
 26S  N31   C21  C17   111.85  3.000
 26S  C20   C21  C17   105.30  3.000
 26S  H22B  C22  H22A  107.92  3.000
 26S  H22B  C22  H22   107.88  3.000
 26S  H22A  C22  H22   108.01  3.000
 26S  H22B  C22  C26   111.05  3.000
 26S  H22A  C22  C26   111.02  3.000
 26S  H22   C22  C26   110.82  3.000
 26S  H23B  C23  H23A  108.76  3.000
 26S  H23B  C23  H23   108.68  3.000
 26S  H23A  C23  H23   108.70  3.000
 26S  H23B  C23  O36   112.09  3.000
 26S  H23A  C23  O36   111.98  3.000
 26S  H23   C23  O36   106.51  3.000
 26S  H24B  C24  H24A  109.46  3.000
 26S  H24B  C24  H24   108.79  3.000
 26S  H24A  C24  H24   109.42  3.000
 26S  H24B  C24  O37   111.81  3.000
 26S  H24A  C24  O37   105.66  3.000
 26S  H24   C24  O37   111.64  3.000
 26S  H25B  C25  H25A  108.74  3.000
 26S  H25B  C25  H25   109.41  3.000
 26S  H25A  C25  H25   109.38  3.000
 26S  H25B  C25  O38   111.76  3.000
 26S  H25A  C25  O38   111.74  3.000
 26S  H25   C25  O38   105.74  3.000
 26S  H27A  C27  H27   106.72  3.000
 26S  H27A  C27  N32   110.43  3.000
 26S  H27   C27  N32   107.86  3.000
 26S  H27A  C27  C11   109.80  3.000
 26S  H27   C27  C11   110.74  3.000
 26S  N32   C27  C11   111.17  3.000
 26S  C16   N28  C14   116.97  3.000
 26S  C16   N29  C15   115.24  3.000
 26S  C20   N30  C18   110.33  3.000
 26S  C20   N30  C14   121.09  3.000
 26S  C18   N30  C14   122.92  3.000
 26S  S39   N31  C21   116.65  3.000
 26S  S39   N31  C19   115.03  3.000
 26S  C21   N31  C19   115.62  3.000
 26S  HN32  N32  C27   116.84  3.000
 26S  HN32  N32  C17   118.72  3.000
 26S  C27   N32  C17   124.00  3.000
 26S  C23   O36  C12   118.58  3.000
 26S  C24   O37  C15   118.49  3.000
 26S  C25   O38  C16   118.39  3.000
 26S  O35   S39  O34   119.17  3.000
 26S  O35   S39  N31   107.92  3.000
 26S  O34   S39  N31   108.23  3.000
 26S  O35   S39  C13   108.70  3.000
 26S  O34   S39  C13   106.92  3.000
 26S  N31   S39  C13   105.02  3.000
 26S  H26A  C26  H26   106.74  3.000
 26S  H26A  C26  C22   109.57  3.000
 26S  H26   C26  C22   109.56  3.000
 26S  H26A  C26  C10   109.67  3.000
 26S  H26   C26  C10   109.78  3.000
 26S  C22   C26  C10   111.40  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
 26S  CONST_01  C6    C12  C5   C1      0.00   0.0  0
 26S  CONST_02  C6    C2   C11  C1      0.00   0.0  0
 26S  CONST_03  C5    C12  C6   C2      0.00   0.0  0
 26S  CONST_04  C5    C1   C11  C2      0.00   0.0  0
 26S  CONST_05  C8    C13  C7   C3      0.00   0.0  0
 26S  CONST_06  C8    C4   C10  C3      0.00   0.0  0
 26S  CONST_07  C7    C13  C8   C4      0.00   0.0  0
 26S  CONST_08  C7    C3   C10  C4      0.00   0.0  0
 26S  CONST_09  C16   N28  C14  C9      0.00   0.0  0
 26S  CONST_10  C16   N29  C15  C9      0.00   0.0  0
 26S  CONST_11  C13   C7   C3   C10     0.00   0.0  0
 26S  CONST_12  C13   C8   C4   C10     0.00   0.0  0
 26S  CONST_13  C12   C5   C1   C11     0.00   0.0  0
 26S  CONST_14  C12   C6   C2   C11     0.00   0.0  0
 26S  CONST_15  N29   C15  C9   C14     0.00   0.0  0
 26S  CONST_16  N29   C16  N28  C14     0.00   0.0  0
 26S  CONST_17  N28   C14  C9   C15     0.00   0.0  0
 26S  CONST_18  N28   C16  N29  C15     0.00   0.0  0
 26S  CONST_19  N30   C14  C9   C15   180.00   0.0  0
 26S  CONST_20  N30   C14  N28  C16   180.00   0.0  0
 26S  CONST_21  O36   C12  C5   C1    180.00   0.0  0
 26S  CONST_22  O36   C12  C6   C2    180.00   0.0  0
 26S  CONST_23  S39   C13  C7   C3    180.00   0.0  0
 26S  CONST_24  S39   C13  C8   C4    180.00   0.0  0
 26S  CONST_25  C27   C11  C1   C5    180.00   0.0  0
 26S  CONST_26  C27   C11  C2   C6    180.00   0.0  0
 26S  CONST_27  C26   C10  C3   C7    180.00   0.0  0
 26S  CONST_28  C26   C10  C4   C8    180.00   0.0  0
 26S  CONST_29  O37   C15  C9   C14   180.00   0.0  0
 26S  CONST_30  O38   C16  N28  C14   180.00   0.0  0
 26S  CONST_31  O38   C16  N29  C15   180.00   0.0  0
 26S  CONST_32  O37   C15  N29  C16   180.00   0.0  0
 26S  CONST_33  H2    C2   C11  C1    180.00   0.0  0
 26S  CONST_34  H1    C1   C11  C2    180.00   0.0  0
 26S  CONST_35  H4    C4   C10  C3    180.00   0.0  0
 26S  CONST_36  H3    C3   C10  C4    180.00   0.0  0
 26S  CONST_37  H6    C6   C12  C5    180.00   0.0  0
 26S  CONST_38  H5    C5   C12  C6    180.00   0.0  0
 26S  CONST_39  H8    C8   C13  C7    180.00   0.0  0
 26S  CONST_40  H7    C7   C13  C8    180.00   0.0  0
 26S  CONST_41  H9    C9   C14  N28   180.00   0.0  0
 26S  CONST_42  C27   N32  C17  C21   180.00   0.0  0
 26S  CONST_43  HN32  N32  C17  C21     0.00   0.0  0
 26S  CONST_44  O33   C17  N32  C27     0.00   0.0  0
 26S  Var_01    C18   N30  C14  C9    -15.11  30.0  2
 26S  Var_02    C19   C18  N30  C14   -91.67  30.0  1
 26S  Var_03    C21   C20  N30  C14    92.99  30.0  1
 26S  Var_04    C21   N31  C19  C18    51.16  30.0  1
 26S  Var_05    N31   C19  C18  N30   -55.41  30.0  1
 26S  Var_06    N31   S39  C13  C7    105.98  30.0  2
 26S  Var_07    C19   N31  S39  C13   104.64  30.0  2
 26S  Var_08    N32   C27  C11  C1    124.51  30.0  2
 26S  Var_09    C22   C26  C10  C3     90.60  30.0  2
 26S  Var_10    N29   C15  O37  C24     0.09  30.0  2
 26S  Var_11    N28   C16  O38  C25  -179.61  30.0  1
 26S  Var_12    C17   N32  C27  C11   140.94  30.0  3
 26S  Var_13    H22   C22  C26  C10   179.85  30.0  3
 26S  Var_14    H23   C23  O36  C12  -179.84  30.0  3
 26S  Var_15    H24   C24  O37  C15    62.32  30.0  3
 26S  Var_16    H25   C25  O38  C16   179.47  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
 26S  chir_01  C21  C17  C20  N31  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
 26S  plan-1  C1    0.020
 26S  plan-1  C2    0.020
 26S  plan-1  C5    0.020
 26S  plan-1  C6    0.020
 26S  plan-1  C11   0.020
 26S  plan-1  C12   0.020
 26S  plan-1  C27   0.020
 26S  plan-1  O36   0.020
 26S  plan-1  H1    0.020
 26S  plan-1  H2    0.020
 26S  plan-1  H5    0.020
 26S  plan-1  H6    0.020
 26S  plan-2  C3    0.020
 26S  plan-2  C4    0.020
 26S  plan-2  C7    0.020
 26S  plan-2  C8    0.020
 26S  plan-2  C10   0.020
 26S  plan-2  C13   0.020
 26S  plan-2  S39   0.020
 26S  plan-2  H3    0.020
 26S  plan-2  H4    0.020
 26S  plan-2  H7    0.020
 26S  plan-2  H8    0.020
 26S  plan-2  C26   0.020
 26S  plan-3  C9    0.020
 26S  plan-3  C14   0.020
 26S  plan-3  C15   0.020
 26S  plan-3  C16   0.020
 26S  plan-3  N28   0.020
 26S  plan-3  N29   0.020
 26S  plan-3  N30   0.020
 26S  plan-3  O37   0.020
 26S  plan-3  O38   0.020
 26S  plan-3  H9    0.020
 26S  plan-4  C17   0.020
 26S  plan-4  C21   0.020
 26S  plan-4  C27   0.020
 26S  plan-4  N32   0.020
 26S  plan-4  O33   0.020
 26S  plan-4  HN32  0.020

