# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 00:04:18 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-4-O-(2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-D-glucitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(C)=O)O[C@H]([C@H](OC(C)=O)[C@H]2OC(C)=O)[S](N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
#
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
 MFS  MFS  (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-4-O-(2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)-D-glucitol  ligand  84  47  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MFS
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
 MFS  C2    C  CH1   0   0.010   3.3475   0.5736   0.1447
 MFS  C3    C  CH1   0  -0.015   1.9214   0.5404   0.6804
 MFS  O4    O  O2    0  -0.501  -0.1863  -0.5748   0.5447
 MFS  C7    C  CH1   0   0.305  -1.3037  -0.2709  -0.2030
 MFS  C8    C  CH1   0  -0.022  -2.5094  -0.8771   0.5127
 MFS  C9    C  CH1   0  -0.010  -3.7955  -0.4594  -0.1851
 MFS  C10   C  CH1   0  -0.050  -3.8546   1.0557  -0.3583
 MFS  C11   C  CH1   0  -0.029  -2.5651   1.5135  -1.0299
 MFS  C12   C  CH2   0  -0.183  -2.5368   3.0125  -1.2163
 MFS  C13   C  CH3   0  -0.778   5.6409   3.0667   1.5759
 MFS  C16   C  C     0   0.589   0.7206   2.4142   1.5256
 MFS  C5    C  CH1   0  -0.024   1.7738  -1.8302  -0.0494
 MFS  C6    C  CH2   0  -0.184   1.0587  -2.8645  -0.8850
 MFS  C22   C  CH3   0  -0.780  -2.3642  -4.4871   1.2302
 MFS  O24   O  O     0  -0.432  -2.3787  -2.5561   2.6600
 MFS  O8    O  O2    0  -0.471  -2.4155  -2.2905   0.4330
 MFS  O9    O  O2    0  -0.466  -4.8571  -0.9402   0.6228
 MFS  C25   C  C     0   0.575  -6.0464  -1.1768   0.0533
 MFS  C26   C  CH3   0  -0.774  -7.0530  -1.6243   1.0655
 MFS  O27   O  O     0  -0.439  -6.2552  -1.0259  -1.1215
 MFS  O10   O  O2    0  -0.461  -3.9318   1.6823   0.9163
 MFS  C29   C  C     0   0.577  -5.1274   2.0065   1.4220
 MFS  C28   C  CH3   0  -0.768  -4.9801   2.6362   2.7717
 MFS  O30   O  O     0  -0.442  -6.1677   1.8169   0.8476
 MFS  O12   O  O2    0  -0.451  -1.4040   3.3152  -2.0259
 MFS  C31   C  C     0   0.567  -1.2307   4.5823  -2.3908
 MFS  C32   C  CH3   0  -0.774   0.0156   4.7751  -3.2009
 MFS  O33   O  O     0  -0.451  -1.9874   5.4672  -2.0773
 MFS  O11   O  O2    0  -0.478  -1.4476   1.1200  -0.2663
 MFS  C4    C  CH1   0   0.009   1.0702  -0.4677  -0.0880
 MFS  O3    O  O2    0  -0.458   1.3911   1.8409   0.5203
 MFS  C17   C  CH3   0  -0.785   0.2581   3.7894   1.1572
 MFS  O18   O  O     0  -0.444   0.5542   1.9028   2.6007
 MFS  O2    O  O2    0  -0.467   4.1064   1.3956   1.0097
 MFS  O15   O  O     0  -0.433   4.9037   2.6450  -0.6714
 MFS  C1    C  CH1   0  -0.171   3.8937  -0.8516   0.1751
 MFS  SAI   S  S     0   1.370   5.5284  -0.9668  -0.6069
 MFS  OAM   O  OS    0  -0.651   5.3463  -0.6299  -2.0088
 MFS  OAE   O  OS    0  -0.657   6.4673  -0.2132   0.2086
 MFS  NAJ   N  NC2   0  -0.883   5.8643  -2.5598  -0.4086
 MFS  O5    O  O2    0  -0.477   3.0793  -1.6853  -0.5803
 MFS  O6    O  O2    0  -0.448   1.7609  -4.0918  -0.7203
 MFS  C19   C  C     0   0.573   1.1970  -5.1982  -1.2008
 MFS  C20   C  CH3   0  -0.767   2.0473  -6.4039  -0.9424
 MFS  O21   O  O     0  -0.452   0.1270  -5.2022  -1.7561
 MFS  H2    H  HCH1  0   0.298   3.3547   0.9519  -0.8814
 MFS  H3    H  HCH1  0   0.282   1.9393   0.2547   1.7375
 MFS  H7    H  HCH1  0   0.223  -1.2249  -0.6811  -1.2262
 MFS  H8    H  HCH1  0   0.288  -2.5080  -0.5402   1.5526
 MFS  H9    H  HCH1  0   0.286  -3.8351  -0.9112  -1.1817
 MFS  H10   H  HCH1  0   0.303  -4.7051   1.3298  -0.9869
 MFS  H11   H  HCH1  0   0.263  -2.5412   1.0415  -2.0244
 MFS  H12   H  HCH2  0   0.265  -3.4582   3.3271  -1.7126
 MFS  H12A  H  HCH2  0   0.250  -2.4697   3.5317  -0.2580
 MFS  H13   H  HCH3  0   0.282   6.5120   2.4577   1.8255
 MFS  H13A  H  HCH3  0   0.269   5.9895   4.0359   1.2306
 MFS  H13B  H  HCH3  0   0.270   5.0562   3.1884   2.4856
 MFS  H5    H  HCH1  0   0.264   1.8255  -2.1761   0.9937
 MFS  H6    H  HCH2  0   0.246   0.0275  -2.9634  -0.5448
 MFS  H6A   H  HCH2  0   0.258   1.0463  -2.5703  -1.9385
 MFS  H22   H  HCH3  0   0.270  -2.0651  -5.0645   2.1003
 MFS  H22A  H  HCH3  0   0.284  -3.3687  -4.7992   0.9381
 MFS  H22B  H  HCH3  0   0.262  -1.7035  -4.7147   0.3952
 MFS  H26   H  HCH3  0   0.280  -7.4652  -0.7451   1.5642
 MFS  H26A  H  HCH3  0   0.268  -7.8690  -2.1517   0.5790
 MFS  H26B  H  HCH3  0   0.268  -6.6087  -2.2583   1.8301
 MFS  H28   H  HCH3  0   0.275  -4.3565   3.5286   2.7096
 MFS  H28A  H  HCH3  0   0.266  -5.9521   2.9066   3.1731
 MFS  H28B  H  HCH3  0   0.276  -4.4884   1.9468   3.4587
 MFS  H32   H  HCH3  0   0.264   0.4334   3.8399  -3.5633
 MFS  H32A  H  HCH3  0   0.275  -0.1928   5.4322  -4.0432
 MFS  H32B  H  HCH3  0   0.279   0.7665   5.2719  -2.5839
 MFS  H4    H  HCH1  0   0.273   0.9651  -0.1409  -1.1310
 MFS  H17   H  HCH3  0   0.254   0.2944   3.9636   0.0868
 MFS  H17A  H  HCH3  0   0.267  -0.7539   3.9484   1.5237
 MFS  H17B  H  HCH3  0   0.285   0.8983   4.5238   1.6487
 MFS  H1    H  HCH1  0   0.307   4.0242  -1.2013   1.2089
 MFS  HNAJ  H  HNC2  0   0.423   5.6265  -3.1413  -1.2023
 MFS  HNAA  H  HNC2  0   0.428   6.8039  -2.7295  -0.0706
 MFS  H20   H  HCH3  0   0.278   2.0762  -6.6124   0.1282
 MFS  H20A  H  HCH3  0   0.265   1.6425  -7.2703  -1.4568
 MFS  H20B  H  HCH3  0   0.272   3.0733  -6.2360  -1.2679
 MFS  C14   C  C     0   0.570   4.8628   2.3807   0.4992
 MFS  C23   C  C     0   0.566  -2.3771  -3.0251   1.5540

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
 MFS  C3   C2    single  1.524  0.020  1.524
 MFS  O2   C2    single  1.414  0.020  1.414
 MFS  C2   C1    single  1.527  0.020  1.527
 MFS  C2   H2    single  0.970  0.020  1.090
 MFS  O3   C3    single  1.414  0.020  1.414
 MFS  C3   C4    single  1.527  0.020  1.527
 MFS  C3   H3    single  0.970  0.020  1.090
 MFS  O4   C7    single  1.378  0.020  1.378
 MFS  O4   C4    single  1.411  0.020  1.411
 MFS  C8   C7    single  1.528  0.020  1.528
 MFS  C7   O11   single  1.400  0.020  1.400
 MFS  C7   H7    single  0.970  0.020  1.090
 MFS  O8   C8    single  1.419  0.020  1.419
 MFS  C8   C9    single  1.522  0.020  1.522
 MFS  C8   H8    single  0.970  0.020  1.090
 MFS  O9   C9    single  1.418  0.020  1.418
 MFS  C9   C10   single  1.526  0.020  1.526
 MFS  C9   H9    single  0.970  0.020  1.090
 MFS  O10  C10   single  1.422  0.020  1.422
 MFS  C10  C11   single  1.524  0.020  1.524
 MFS  C10  H10   single  0.970  0.020  1.090
 MFS  O11  C11   single  1.410  0.020  1.410
 MFS  C11  C12   single  1.511  0.020  1.511
 MFS  C11  H11   single  0.970  0.020  1.090
 MFS  O12  C12   single  1.425  0.020  1.425
 MFS  C12  H12   single  0.970  0.020  1.090
 MFS  C12  H12A  single  0.970  0.020  1.090
 MFS  C14  C13   single  1.495  0.020  1.495
 MFS  C13  H13   single  0.970  0.020  1.090
 MFS  C13  H13A  single  0.970  0.020  1.090
 MFS  C13  H13B  single  0.970  0.020  1.090
 MFS  O15  C14   double  1.201  0.020  1.201
 MFS  C14  O2    single  1.343  0.020  1.343
 MFS  O18  C16   double  1.202  0.020  1.202
 MFS  C16  C17   single  1.497  0.020  1.497
 MFS  C16  O3    single  1.337  0.020  1.337
 MFS  C4   C5    single  1.534  0.020  1.534
 MFS  C5   C6    single  1.510  0.020  1.510
 MFS  C5   O5    single  1.417  0.020  1.417
 MFS  C5   H5    single  0.970  0.020  1.090
 MFS  O6   C6    single  1.424  0.020  1.424
 MFS  C6   H6    single  0.970  0.020  1.090
 MFS  C6   H6A   single  0.970  0.020  1.090
 MFS  C23  C22   single  1.498  0.020  1.498
 MFS  C22  H22   single  0.970  0.020  1.090
 MFS  C22  H22A  single  0.970  0.020  1.090
 MFS  C22  H22B  single  0.970  0.020  1.090
 MFS  O24  C23   double  1.201  0.020  1.201
 MFS  O8   C23   single  1.341  0.020  1.341
 MFS  C25  O9    single  1.340  0.020  1.340
 MFS  O27  C25   double  1.203  0.020  1.203
 MFS  C25  C26   single  1.496  0.020  1.496
 MFS  C26  H26   single  0.970  0.020  1.090
 MFS  C26  H26A  single  0.970  0.020  1.090
 MFS  C26  H26B  single  0.970  0.020  1.090
 MFS  C29  O10   single  1.338  0.020  1.338
 MFS  O30  C29   double  1.203  0.020  1.203
 MFS  C29  C28   single  1.497  0.020  1.497
 MFS  C28  H28   single  0.970  0.020  1.090
 MFS  C28  H28A  single  0.970  0.020  1.090
 MFS  C28  H28B  single  0.970  0.020  1.090
 MFS  O12  C31   single  1.330  0.020  1.330
 MFS  O33  C31   double  1.206  0.020  1.206
 MFS  C31  C32   single  1.499  0.020  1.499
 MFS  C32  H32   single  0.970  0.020  1.090
 MFS  C32  H32A  single  0.970  0.020  1.090
 MFS  C32  H32B  single  0.970  0.020  1.090
 MFS  C4   H4    single  0.970  0.020  1.090
 MFS  C17  H17   single  0.970  0.020  1.090
 MFS  C17  H17A  single  0.970  0.020  1.090
 MFS  C17  H17B  single  0.970  0.020  1.090
 MFS  C1   O5    single  1.389  0.020  1.389
 MFS  C1   SAI   single  1.816  0.020  1.816
 MFS  C1   H1    single  0.970  0.020  1.090
 MFS  NAJ  SAI   single  1.640  0.020  1.640
 MFS  OAE  SAI   double  1.454  0.020  1.454
 MFS  SAI  OAM   double  1.453  0.020  1.453
 MFS  NAJ  HNAJ  single  0.890  0.020  1.040
 MFS  NAJ  HNAA  single  0.890  0.020  1.040
 MFS  O6   C19   single  1.332  0.020  1.332
 MFS  O21  C19   double  1.206  0.020  1.206
 MFS  C19  C20   single  1.498  0.020  1.498
 MFS  C20  H20   single  0.970  0.020  1.090
 MFS  C20  H20A  single  0.970  0.020  1.090
 MFS  C20  H20B  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
 MFS  H2    C2   C1    109.83  3.000
 MFS  H2    C2   O2    111.67  3.000
 MFS  C1    C2   O2    109.78  3.000
 MFS  H2    C2   C3    110.10  3.000
 MFS  C1    C2   C3    107.91  3.000
 MFS  O2    C2   C3    107.45  3.000
 MFS  H3    C3   O3    110.82  3.000
 MFS  H3    C3   C4    108.82  3.000
 MFS  O3    C3   C4    109.95  3.000
 MFS  H3    C3   C2    109.26  3.000
 MFS  C4    C3   C2    111.05  3.000
 MFS  O3    C3   C2    106.94  3.000
 MFS  C4    O4   C7    117.51  3.000
 MFS  H7    C7   O11   109.53  3.000
 MFS  H7    C7   C8    110.05  3.000
 MFS  O11   C7   C8    109.54  3.000
 MFS  H7    C7   O4    111.26  3.000
 MFS  O11   C7   O4    109.08  3.000
 MFS  C8    C7   O4    107.35  3.000
 MFS  H8    C8   O8    111.13  3.000
 MFS  H8    C8   C9    110.66  3.000
 MFS  O8    C8   C9    107.68  3.000
 MFS  H8    C8   C7    108.80  3.000
 MFS  C9    C8   C7    110.08  3.000
 MFS  O8    C8   C7    108.47  3.000
 MFS  H9    C9   O9    110.59  3.000
 MFS  H9    C9   C10   107.76  3.000
 MFS  O9    C9   C10   111.85  3.000
 MFS  H9    C9   C8    109.55  3.000
 MFS  C10   C9   C8    110.93  3.000
 MFS  O9    C9   C8    106.16  3.000
 MFS  H10   C10  O10   111.28  3.000
 MFS  H10   C10  C11   109.25  3.000
 MFS  O10   C10  C11   107.97  3.000
 MFS  H10   C10  C9    110.15  3.000
 MFS  C11   C10  C9    108.39  3.000
 MFS  O10   C10  C9    109.74  3.000
 MFS  H11   C11  O11   110.64  3.000
 MFS  H11   C11  C12   108.27  3.000
 MFS  O11   C11  C12   109.21  3.000
 MFS  H11   C11  C10   106.71  3.000
 MFS  C12   C11  C10   111.60  3.000
 MFS  O11   C11  C10   110.38  3.000
 MFS  H12A  C12  H12   108.27  3.000
 MFS  H12A  C12  O12   110.41  3.000
 MFS  H12   C12  O12   110.56  3.000
 MFS  H12A  C12  C11   111.38  3.000
 MFS  H12   C12  C11   109.02  3.000
 MFS  O12   C12  C11   107.20  3.000
 MFS  H13B  C13  H13A  109.78  3.000
 MFS  H13B  C13  H13   107.46  3.000
 MFS  H13A  C13  H13   108.32  3.000
 MFS  H13B  C13  C14   111.94  3.000
 MFS  H13A  C13  C14   110.33  3.000
 MFS  H13   C13  C14   108.90  3.000
 MFS  O18   C16  C17   124.62  3.000
 MFS  C17   C16  O3    111.33  3.000
 MFS  O18   C16  O3    124.00  3.000
 MFS  H5    C5   O5    110.13  3.000
 MFS  H5    C5   C4    108.95  3.000
 MFS  O5    C5   C4    108.81  3.000
 MFS  H5    C5   C6    109.37  3.000
 MFS  O5    C5   C6    107.40  3.000
 MFS  C4    C5   C6    112.17  3.000
 MFS  H6A   C6   H6    108.32  3.000
 MFS  H6A   C6   O6    110.42  3.000
 MFS  H6    C6   O6    110.62  3.000
 MFS  H6A   C6   C5    110.74  3.000
 MFS  H6    C6   C5    109.72  3.000
 MFS  O6    C6   C5    107.03  3.000
 MFS  H22B  C22  H22A  107.06  3.000
 MFS  H22B  C22  H22   109.64  3.000
 MFS  H22A  C22  H22   108.40  3.000
 MFS  H22B  C22  C23   112.03  3.000
 MFS  H22A  C22  C23   109.21  3.000
 MFS  H22   C22  C23   110.38  3.000
 MFS  C23   O8   C8    120.05  3.000
 MFS  C25   O9   C9    118.83  3.000
 MFS  O27   C25  C26   125.56  3.000
 MFS  C26   C25  O9    111.25  3.000
 MFS  O27   C25  O9    123.18  3.000
 MFS  H26B  C26  H26A  109.79  3.000
 MFS  H26B  C26  H26   107.60  3.000
 MFS  H26A  C26  H26   108.18  3.000
 MFS  H26B  C26  C25   112.02  3.000
 MFS  H26A  C26  C25   110.34  3.000
 MFS  H26   C26  C25   108.80  3.000
 MFS  C29   O10  C10   119.60  3.000
 MFS  O30   C29  C28   125.58  3.000
 MFS  C28   C29  O10   110.78  3.000
 MFS  O30   C29  O10   123.64  3.000
 MFS  H28B  C28  H28A  109.16  3.000
 MFS  H28B  C28  H28   107.19  3.000
 MFS  H28A  C28  H28   109.22  3.000
 MFS  H28B  C28  C29   110.28  3.000
 MFS  H28A  C28  C29   110.49  3.000
 MFS  H28   C28  C29   110.44  3.000
 MFS  C31   O12  C12   117.51  3.000
 MFS  O33   C31  C32   124.60  3.000
 MFS  C32   C31  O12   112.28  3.000
 MFS  O33   C31  O12   123.10  3.000
 MFS  H32B  C32  H32A  107.12  3.000
 MFS  H32B  C32  H32   108.41  3.000
 MFS  H32A  C32  H32   109.59  3.000
 MFS  H32B  C32  C31   108.97  3.000
 MFS  H32A  C32  C31   109.68  3.000
 MFS  H32   C32  C31   112.91  3.000
 MFS  C11   O11  C7    112.54  3.000
 MFS  H4    C4   C5    109.40  3.000
 MFS  H4    C4   O4    111.30  3.000
 MFS  C5    C4   O4    109.25  3.000
 MFS  H4    C4   C3    109.57  3.000
 MFS  C5    C4   C3    108.55  3.000
 MFS  O4    C4   C3    108.72  3.000
 MFS  C16   O3   C3    119.82  3.000
 MFS  H17B  C17  H17A  107.19  3.000
 MFS  H17B  C17  H17   108.46  3.000
 MFS  H17A  C17  H17   109.87  3.000
 MFS  H17B  C17  C16   109.03  3.000
 MFS  H17A  C17  C16   109.80  3.000
 MFS  H17   C17  C16   112.33  3.000
 MFS  C14   O2   C2    119.74  3.000
 MFS  H1    C1   O5    112.97  3.000
 MFS  H1    C1   SAI   106.14  3.000
 MFS  O5    C1   SAI   104.81  3.000
 MFS  H1    C1   C2    110.99  3.000
 MFS  SAI   C1   C2    111.89  3.000
 MFS  O5    C1   C2    109.86  3.000
 MFS  NAJ   SAI  OAE   107.66  3.000
 MFS  OAE   SAI  OAM   120.12  3.000
 MFS  NAJ   SAI  OAM   111.56  3.000
 MFS  OAM   SAI  C1    106.73  3.000
 MFS  OAE   SAI  C1    107.87  3.000
 MFS  NAJ   SAI  C1    101.18  3.000
 MFS  HNAA  NAJ  HNAJ  112.54  3.000
 MFS  HNAA  NAJ  SAI   113.14  3.000
 MFS  HNAJ  NAJ  SAI   114.53  3.000
 MFS  C1    O5   C5    113.45  3.000
 MFS  C19   O6   C6    117.75  3.000
 MFS  O21   C19  C20   125.50  3.000
 MFS  C20   C19  O6    111.48  3.000
 MFS  O21   C19  O6    123.02  3.000
 MFS  H20B  C20  H20A  109.42  3.000
 MFS  H20B  C20  H20   107.31  3.000
 MFS  H20A  C20  H20   108.80  3.000
 MFS  H20B  C20  C19   111.04  3.000
 MFS  H20A  C20  C19   110.42  3.000
 MFS  H20   C20  C19   109.77  3.000
 MFS  O15   C14  O2    123.46  3.000
 MFS  O2    C14  C13   110.85  3.000
 MFS  O15   C14  C13   125.69  3.000
 MFS  O8    C23  O24   123.77  3.000
 MFS  O8    C23  C22   110.75  3.000
 MFS  O24   C23  C22   125.46  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
 MFS  Var_01  C13   C14  O2   C2   -176.53  30.0  1
 MFS  Var_02  O18   C16  O3   C3      1.75  30.0  1
 MFS  Var_03  C22   C23  O8   C8    176.47  30.0  3
 MFS  Var_04  O27   C25  O9   C9      1.48  30.0  1
 MFS  Var_05  O30   C29  O10  C10    -1.18  30.0  1
 MFS  Var_06  HNAJ  NAJ  SAI  C1     95.28  30.0  3
 MFS  Var_07  O33   C31  O12  C12    -0.59  30.0  3
 MFS  Var_08  O21   C19  O6   C6     -0.38  30.0  3
 MFS  Var_09  H22   C22  C23  O24   -16.64  30.0  3
 MFS  Var_10  H26   C26  C25  O9     82.30  30.0  3
 MFS  Var_11  H28   C28  C29  O10    58.47  30.0  3
 MFS  Var_12  H32   C32  C31  O12    14.25  30.0  3
 MFS  Var_13  H12   C12  O12  C31    57.09  30.0  3
 MFS  Var_14  H17   C17  C16  O3     16.17  30.0  3
 MFS  Var_15  H13   C13  C14  O2     79.44  30.0  3
 MFS  Var_16  H20   C20  C19  O6     67.83  30.0  3
 MFS  Var_17  H6    C6   O6   C19    50.46  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
 MFS  chir_01  C2   C3   O2   C1   negativ
 MFS  chir_02  C3   O3   C4   C2   negativ
 MFS  chir_03  C7   O4   O11  C8   positiv
 MFS  chir_04  C8   O8   C9   C7   positiv
 MFS  chir_05  C9   O9   C10  C8   negativ
 MFS  chir_06  C10  O10  C11  C9   negativ
 MFS  chir_07  C11  O11  C10  C12  negativ
 MFS  chir_08  C5   O5   C4   C6   negativ
 MFS  chir_09  C4   O4   C3   C5   negativ
 MFS  chir_10  C1   SAI  O5   C2   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
 MFS  plan-1  C13  0.020
 MFS  plan-1  O2   0.020
 MFS  plan-1  O15  0.020
 MFS  plan-1  C14  0.020
 MFS  plan-2  C16  0.020
 MFS  plan-2  O3   0.020
 MFS  plan-2  C17  0.020
 MFS  plan-2  O18  0.020
 MFS  plan-3  C22  0.020
 MFS  plan-3  O24  0.020
 MFS  plan-3  O8   0.020
 MFS  plan-3  C23  0.020
 MFS  plan-4  O9   0.020
 MFS  plan-4  C25  0.020
 MFS  plan-4  C26  0.020
 MFS  plan-4  O27  0.020
 MFS  plan-5  O10  0.020
 MFS  plan-5  C29  0.020
 MFS  plan-5  C28  0.020
 MFS  plan-5  O30  0.020
 MFS  plan-6  O12  0.020
 MFS  plan-6  C31  0.020
 MFS  plan-6  C32  0.020
 MFS  plan-6  O33  0.020
 MFS  plan-7  O6   0.020
 MFS  plan-7  C19  0.020
 MFS  plan-7  C20  0.020
 MFS  plan-7  O21  0.020

