# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 05:59:25 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](Oc1cc(C[C@@H]2C[S@@](=O)C[C@H](NCc3cccc(c3)C(C)(C)C)[C@H]2O)cc(F)c1N)C(F)(F)F
#
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
 1YT  1YT  '(1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide'  ligand  74  38  .  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_1YT
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
 1YT  F1   F  F     0  -0.299  -5.6662   2.3525  -2.8958
 1YT  C2   C  CT    0   0.989  -4.7183   2.8828  -2.1222
 1YT  F3   F  F     0  -0.308  -3.5413   2.5607  -2.6741
 1YT  F4   F  F     0  -0.306  -4.8376   4.2135  -2.1938
 1YT  C5   C  CH1   0  -0.202  -4.7853   2.4058  -0.6787
 1YT  O7   O  O2    0  -0.513  -4.7653   0.9959  -0.7586
 1YT  C8   C  CR6   0   0.327  -4.1971   0.3267   0.2923
 1YT  C9   C  CR6   0   0.049  -5.0541  -0.3969   1.1320
 1YT  C10  C  CR6   0   0.513  -4.4259  -1.1242   2.1403
 1YT  C11  C  CR16  0  -0.488  -3.0626  -1.1411   2.3347
 1YT  C13  C  CR6   0   0.114  -2.2331  -0.3982   1.5003
 1YT  C14  C  CR16  0  -0.391  -2.8242   0.3346   0.4765
 1YT  C16  C  CH2   0  -0.482  -0.7402  -0.4133   1.6833
 1YT  C19  C  CH1   0  -0.272   0.0227  -0.9593   0.4652
 1YT  C21  C  CH1   0   0.114   1.5262  -0.9989   0.7316
 1YT  C23  C  CH1   0  -0.096   2.3221  -1.4513  -0.5011
 1YT  C25  C  CH2   0  -0.644   1.9637  -2.8738  -0.9115
 1YT  S28  S  S3    0   0.753   0.2290  -3.0024  -1.4272
 1YT  C29  C  CH2   0  -0.621  -0.4859  -2.3482   0.1061
 1YT  O32  O  O     0  -0.783   0.0218  -1.9451  -2.4904
 1YT  N33  N  NH1   0  -0.623   3.7334  -1.2607  -0.2163
 1YT  C35  C  CH2   0  -0.320   4.5913  -1.1261  -1.3811
 1YT  C38  C  CR6   0   0.109   6.0025  -0.7765  -0.9856
 1YT  C39  C  CR16  0  -0.361   6.2475   0.2420  -0.0715
 1YT  C41  C  CR6   0   0.221   7.5390   0.6059   0.3105
 1YT  C42  C  CR16  0  -0.355   8.6022  -0.0881  -0.2650
 1YT  C44  C  CR16  0  -0.218   8.3753  -1.1088  -1.1795
 1YT  C46  C  CR16  0  -0.339   7.0825  -1.4583  -1.5371
 1YT  C48  C  CT    0  -0.173   7.7329   1.7218   1.3327
 1YT  C49  C  CH3   0  -0.631   7.1049   3.0167   0.7997
 1YT  C53  C  CH3   0  -0.629   7.0482   1.3242   2.6479
 1YT  C57  C  CH3   0  -0.665   9.2086   1.9928   1.6251
 1YT  O61  O  OH1   0  -0.683   1.9729   0.2733   1.1177
 1YT  F63  F  F     0  -0.324  -5.2144  -1.8466   2.9621
 1YT  N64  N  NH2   0  -0.843  -6.4253  -0.3551   1.0070
 1YT  C67  C  CH2   0  -0.163  -5.9843   2.9186   0.0969
 1YT  O70  O  O2    0  -0.478  -7.1678   2.4649  -0.4903
 1YT  C71  C  CH3   0  -0.397  -8.3016   2.7605   0.2890
 1YT  H1   H  HCH1  0   0.295  -3.8886   2.7900  -0.1757
 1YT  H2   H  HCR6  0   0.269  -2.6490  -1.7344   3.1412
 1YT  H3   H  HCR6  0   0.262  -2.2088   0.9051  -0.2105
 1YT  H4   H  HCH2  0   0.265  -0.3891   0.5999   1.8884
 1YT  H5   H  HCH2  0   0.243  -0.4906  -1.0143   2.5626
 1YT  H6   H  HCH1  0   0.250  -0.1575  -0.2939  -0.3865
 1YT  H7   H  HCH1  0   0.188   1.7040  -1.7371   1.5363
 1YT  H8   H  HCH1  0   0.254   2.0728  -0.7798  -1.3298
 1YT  H9   H  HCH2  0   0.308   2.5538  -3.2118  -1.7654
 1YT  H10  H  HCH2  0   0.285   2.1095  -3.5897  -0.0977
 1YT  H11  H  HCH2  0   0.283  -0.2729  -3.0809   0.8899
 1YT  H12  H  HCH2  0   0.308  -1.5644  -2.3491  -0.0599
 1YT  H14  H  HNH1  0   0.358   4.0815  -1.9965   0.3887
 1YT  H16  H  HCH2  0   0.226   4.6100  -2.0240  -2.0128
 1YT  H17  H  HCH2  0   0.249   4.1761  -0.3267  -2.0016
 1YT  H18  H  HCR6  0   0.239   5.3962   0.7605   0.3540
 1YT  H19  H  HCR6  0   0.249   9.6230   0.1557  -0.0043
 1YT  H20  H  HCR6  0   0.250   9.2159  -1.6405  -1.6073
 1YT  H21  H  HCR6  0   0.247   6.9128  -2.2625  -2.2433
 1YT  H22  H  HCH3  0   0.228   6.0403   2.9021   0.5924
 1YT  H23  H  HCH3  0   0.227   7.2131   3.8193   1.5322
 1YT  H24  H  HCH3  0   0.228   7.5930   3.3359  -0.1227
 1YT  H25  H  HCH3  0   0.228   7.4896   0.4155   3.0615
 1YT  H26  H  HCH3  0   0.227   7.1592   2.1189   3.3883
 1YT  H27  H  HCH3  0   0.225   5.9803   1.1452   2.5172
 1YT  H28  H  HCH3  0   0.230   9.7508   2.3131   0.7332
 1YT  H29  H  HCH3  0   0.237   9.2962   2.7917   2.3633
 1YT  H30  H  HCH3  0   0.230   9.7158   1.1162   2.0320
 1YT  H31  H  HOH1  0   0.443   2.9255   0.2553   0.9304
 1YT  H32  H  HNH2  0   0.382  -6.7618  -0.0056   0.1243
 1YT  H33  H  HNH2  0   0.382  -6.9202  -1.1832   1.2968
 1YT  H34  H  HCH2  0   0.235  -5.8869   2.5620   1.1324
 1YT  H35  H  HCH2  0   0.235  -5.9429   4.0150   0.1493
 1YT  H36  H  HCH3  0   0.209  -8.2302   2.3187   1.2892
 1YT  H37  H  HCH3  0   0.212  -8.4513   3.8402   0.4018
 1YT  H38  H  HCH3  0   0.238  -9.1709   2.3415  -0.2150

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
 1YT  F1   C2   single    1.333  0.020  1.333
 1YT  F3   C2   single    1.339  0.020  1.339
 1YT  C2   F4   single    1.338  0.020  1.338
 1YT  C2   C5   single    1.522  0.020  1.522
 1YT  O61  C21  single    1.403  0.020  1.403
 1YT  N33  C35  single    1.453  0.020  1.453
 1YT  N33  C23  single    1.452  0.020  1.452
 1YT  C21  C23  single    1.535  0.020  1.535
 1YT  C21  C19  single    1.527  0.020  1.527
 1YT  C5   O7   single    1.412  0.020  1.412
 1YT  C5   C67  single    1.517  0.020  1.517
 1YT  C16  C19  single    1.538  0.020  1.538
 1YT  C16  C13  single    1.504  0.020  1.504
 1YT  C35  C38  single    1.507  0.020  1.507
 1YT  C14  C13  aromatic  1.391  0.020  1.391
 1YT  C14  C8   aromatic  1.385  0.020  1.385
 1YT  C23  C25  single    1.523  0.020  1.523
 1YT  C19  C29  single    1.522  0.020  1.522
 1YT  O7   C8   single    1.369  0.020  1.369
 1YT  C25  S28  single    1.814  0.020  1.814
 1YT  C29  S28  single    1.814  0.020  1.814
 1YT  C67  O70  single    1.397  0.020  1.397
 1YT  C13  C11  aromatic  1.391  0.020  1.391
 1YT  C8   C9   aromatic  1.401  0.020  1.401
 1YT  C49  C48  single    1.535  0.020  1.535
 1YT  C39  C38  aromatic  1.390  0.020  1.390
 1YT  C39  C41  aromatic  1.395  0.020  1.395
 1YT  C38  C46  aromatic  1.391  0.020  1.391
 1YT  S28  O32  double    1.514  0.020  1.514
 1YT  C57  C48  single    1.529  0.020  1.529
 1YT  O70  C71  single    1.407  0.020  1.407
 1YT  C11  C10  aromatic  1.377  0.020  1.377
 1YT  C48  C41  single    1.526  0.020  1.526
 1YT  C48  C53  single    1.535  0.020  1.535
 1YT  C9   C10  aromatic  1.393  0.020  1.393
 1YT  C9   N64  single    1.378  0.020  1.378
 1YT  C41  C42  aromatic  1.394  0.020  1.394
 1YT  C46  C44  aromatic  1.386  0.020  1.386
 1YT  C10  F63  single    1.349  0.020  1.349
 1YT  C42  C44  aromatic  1.389  0.020  1.389
 1YT  C5   H1   single    0.970  0.020  1.090
 1YT  C11  H2   single    0.930  0.020  1.080
 1YT  C14  H3   single    0.930  0.020  1.080
 1YT  C16  H4   single    0.970  0.020  1.090
 1YT  C16  H5   single    0.970  0.020  1.090
 1YT  C19  H6   single    0.970  0.020  1.090
 1YT  C21  H7   single    0.970  0.020  1.090
 1YT  C23  H8   single    0.970  0.020  1.090
 1YT  C25  H9   single    0.970  0.020  1.090
 1YT  C25  H10  single    0.970  0.020  1.090
 1YT  C29  H11  single    0.970  0.020  1.090
 1YT  C29  H12  single    0.970  0.020  1.090
 1YT  N33  H14  single    0.890  0.020  1.040
 1YT  C35  H16  single    0.970  0.020  1.090
 1YT  C35  H17  single    0.970  0.020  1.090
 1YT  C39  H18  single    0.930  0.020  1.080
 1YT  C42  H19  single    0.930  0.020  1.080
 1YT  C44  H20  single    0.930  0.020  1.080
 1YT  C46  H21  single    0.930  0.020  1.080
 1YT  C49  H22  single    0.970  0.020  1.090
 1YT  C49  H23  single    0.970  0.020  1.090
 1YT  C49  H24  single    0.970  0.020  1.090
 1YT  C53  H25  single    0.970  0.020  1.090
 1YT  C53  H26  single    0.970  0.020  1.090
 1YT  C53  H27  single    0.970  0.020  1.090
 1YT  C57  H28  single    0.970  0.020  1.090
 1YT  C57  H29  single    0.970  0.020  1.090
 1YT  C57  H30  single    0.970  0.020  1.090
 1YT  O61  H31  single    0.850  0.020  0.980
 1YT  N64  H32  single    0.890  0.020  1.040
 1YT  N64  H33  single    0.890  0.020  1.040
 1YT  C67  H34  single    0.970  0.020  1.090
 1YT  C67  H35  single    0.970  0.020  1.090
 1YT  C71  H36  single    0.970  0.020  1.090
 1YT  C71  H37  single    0.970  0.020  1.090
 1YT  C71  H38  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
 1YT  C5   C2   F4   111.01  3.000
 1YT  C5   C2   F3   110.74  3.000
 1YT  F4   C2   F3   107.19  3.000
 1YT  C5   C2   F1   113.22  3.000
 1YT  F4   C2   F1   107.52  3.000
 1YT  F3   C2   F1   106.86  3.000
 1YT  H1   C5   C67  107.04  3.000
 1YT  H1   C5   O7   111.33  3.000
 1YT  C67  C5   O7   112.18  3.000
 1YT  H1   C5   C2   106.80  3.000
 1YT  C67  C5   C2   114.44  3.000
 1YT  O7   C5   C2   104.99  3.000
 1YT  C8   O7   C5   116.76  3.000
 1YT  C14  C8   C9   121.97  3.000
 1YT  C9   C8   O7   117.29  3.000
 1YT  C14  C8   O7   120.69  3.000
 1YT  N64  C9   C10  122.03  3.000
 1YT  N64  C9   C8   122.61  3.000
 1YT  C10  C9   C8   115.32  3.000
 1YT  F63  C10  C11  119.09  3.000
 1YT  F63  C10  C9   117.20  3.000
 1YT  C11  C10  C9   123.71  3.000
 1YT  H2   C11  C13  120.75  3.000
 1YT  H2   C11  C10  119.32  3.000
 1YT  C13  C11  C10  119.93  3.000
 1YT  C16  C13  C14  121.11  3.000
 1YT  C14  C13  C11  117.99  3.000
 1YT  C16  C13  C11  120.88  3.000
 1YT  H3   C14  C13  120.15  3.000
 1YT  H3   C14  C8   118.77  3.000
 1YT  C13  C14  C8   121.07  3.000
 1YT  H5   C16  H4   106.59  3.000
 1YT  H5   C16  C19  109.17  3.000
 1YT  H4   C16  C19  108.59  3.000
 1YT  H5   C16  C13  109.26  3.000
 1YT  H4   C16  C13  109.44  3.000
 1YT  C19  C16  C13  113.56  3.000
 1YT  H6   C19  C29  108.41  3.000
 1YT  H6   C19  C21  108.25  3.000
 1YT  C29  C19  C21  110.27  3.000
 1YT  H6   C19  C16  108.58  3.000
 1YT  C29  C19  C16  110.19  3.000
 1YT  C21  C19  C16  111.07  3.000
 1YT  H7   C21  O61  110.72  3.000
 1YT  H7   C21  C23  107.70  3.000
 1YT  O61  C21  C23  108.86  3.000
 1YT  H7   C21  C19  107.60  3.000
 1YT  C23  C21  C19  112.20  3.000
 1YT  O61  C21  C19  109.75  3.000
 1YT  H8   C23  N33  106.80  3.000
 1YT  H8   C23  C25  108.37  3.000
 1YT  N33  C23  C25  113.83  3.000
 1YT  H8   C23  C21  107.99  3.000
 1YT  C25  C23  C21  111.68  3.000
 1YT  N33  C23  C21  107.91  3.000
 1YT  H10  C25  H9   107.90  3.000
 1YT  H10  C25  S28  107.01  3.000
 1YT  H9   C25  S28  105.82  3.000
 1YT  H10  C25  C23  112.30  3.000
 1YT  H9   C25  C23  111.88  3.000
 1YT  S28  C25  C23  111.58  3.000
 1YT  O32  S28  C29  106.73  3.000
 1YT  O32  S28  C25  106.32  3.000
 1YT  C29  S28  C25   96.37  3.000
 1YT  H12  C29  H11  107.51  3.000
 1YT  H12  C29  S28  105.11  3.000
 1YT  H11  C29  S28  106.70  3.000
 1YT  H12  C29  C19  111.52  3.000
 1YT  H11  C29  C19  112.15  3.000
 1YT  S28  C29  C19  113.38  3.000
 1YT  H14  N33  C35  110.05  3.000
 1YT  H14  N33  C23  110.81  3.000
 1YT  C35  N33  C23  115.39  3.000
 1YT  H17  C35  H16  106.13  3.000
 1YT  H17  C35  C38  109.56  3.000
 1YT  H16  C35  C38  108.96  3.000
 1YT  H17  C35  N33  107.36  3.000
 1YT  H16  C35  N33  113.29  3.000
 1YT  C38  C35  N33  111.35  3.000
 1YT  C46  C38  C39  118.87  3.000
 1YT  C46  C38  C35  120.62  3.000
 1YT  C39  C38  C35  120.50  3.000
 1YT  H18  C39  C41  119.66  3.000
 1YT  H18  C39  C38  118.05  3.000
 1YT  C41  C39  C38  122.29  3.000
 1YT  C48  C41  C42  122.94  3.000
 1YT  C42  C41  C39  117.59  3.000
 1YT  C48  C41  C39  119.46  3.000
 1YT  H19  C42  C44  118.59  3.000
 1YT  H19  C42  C41  120.54  3.000
 1YT  C44  C42  C41  120.87  3.000
 1YT  H20  C44  C46  119.89  3.000
 1YT  H20  C44  C42  119.62  3.000
 1YT  C46  C44  C42  120.49  3.000
 1YT  H21  C46  C44  120.09  3.000
 1YT  H21  C46  C38  120.03  3.000
 1YT  C44  C46  C38  119.88  3.000
 1YT  C57  C48  C53  108.22  3.000
 1YT  C53  C48  C49  109.48  3.000
 1YT  C57  C48  C49  108.17  3.000
 1YT  C53  C48  C41  109.14  3.000
 1YT  C57  C48  C41  112.37  3.000
 1YT  C49  C48  C41  109.42  3.000
 1YT  H24  C49  H23  107.92  3.000
 1YT  H24  C49  H22  107.86  3.000
 1YT  H23  C49  H22  107.54  3.000
 1YT  H24  C49  C48  110.94  3.000
 1YT  H23  C49  C48  110.28  3.000
 1YT  H22  C49  C48  112.13  3.000
 1YT  H27  C53  H26  107.48  3.000
 1YT  H27  C53  H25  107.74  3.000
 1YT  H26  C53  H25  107.92  3.000
 1YT  H27  C53  C48  112.12  3.000
 1YT  H26  C53  C48  110.32  3.000
 1YT  H25  C53  C48  111.09  3.000
 1YT  H30  C57  H29  107.36  3.000
 1YT  H30  C57  H28  108.02  3.000
 1YT  H29  C57  H28  107.33  3.000
 1YT  H30  C57  C48  112.18  3.000
 1YT  H29  C57  C48  109.68  3.000
 1YT  H28  C57  C48  112.04  3.000
 1YT  H31  O61  C21  104.03  3.000
 1YT  H33  N64  H32  111.91  3.000
 1YT  H33  N64  C9   115.98  3.000
 1YT  H32  N64  C9   115.00  3.000
 1YT  H35  C67  H34  105.99  3.000
 1YT  H35  C67  O70  112.10  3.000
 1YT  H34  C67  O70  111.45  3.000
 1YT  H35  C67  C5   109.38  3.000
 1YT  H34  C67  C5   107.57  3.000
 1YT  O70  C67  C5   110.17  3.000
 1YT  C71  O70  C67  112.43  3.000
 1YT  H38  C71  H37  108.53  3.000
 1YT  H38  C71  H36  108.62  3.000
 1YT  H37  C71  H36  108.19  3.000
 1YT  H38  C71  O70  107.83  3.000
 1YT  H37  C71  O70  111.97  3.000
 1YT  H36  C71  O70  111.61  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
 1YT  CONST_01  C11  C13  C14  C8     0.00   0.0  0
 1YT  CONST_02  C11  C10  C9   C8     0.00   0.0  0
 1YT  CONST_03  C13  C14  C8   C9     0.00   0.0  0
 1YT  CONST_04  C13  C11  C10  C9     0.00   0.0  0
 1YT  CONST_05  C14  C13  C11  C10    0.00   0.0  0
 1YT  CONST_06  C14  C8   C9   C10    0.00   0.0  0
 1YT  CONST_07  C42  C41  C39  C38    0.00   0.0  0
 1YT  CONST_08  C42  C44  C46  C38    0.00   0.0  0
 1YT  CONST_09  C44  C46  C38  C39    0.00   0.0  0
 1YT  CONST_10  C44  C42  C41  C39    0.00   0.0  0
 1YT  CONST_11  C46  C38  C39  C41    0.00   0.0  0
 1YT  CONST_12  C46  C44  C42  C41    0.00   0.0  0
 1YT  CONST_13  C13  C14  C8   O7   180.00   0.0  0
 1YT  CONST_14  C10  C9   C8   O7   180.00   0.0  0
 1YT  CONST_15  C16  C13  C14  C8   180.00   0.0  0
 1YT  CONST_16  F63  C10  C9   C8   180.00   0.0  0
 1YT  CONST_17  C16  C13  C11  C10  180.00   0.0  0
 1YT  CONST_18  N64  C9   C10  C11  180.00   0.0  0
 1YT  CONST_19  F63  C10  C11  C13  180.00   0.0  0
 1YT  CONST_20  N64  C9   C8   C14  180.00   0.0  0
 1YT  CONST_21  C41  C39  C38  C35  180.00   0.0  0
 1YT  CONST_22  C44  C46  C38  C35  180.00   0.0  0
 1YT  CONST_23  C48  C41  C39  C38  180.00   0.0  0
 1YT  CONST_24  C48  C41  C42  C44  180.00   0.0  0
 1YT  CONST_25  H3   C14  C8   C9   180.00   0.0  0
 1YT  CONST_26  H2   C11  C10  C9   180.00   0.0  0
 1YT  CONST_27  H20  C44  C46  C38  180.00   0.0  0
 1YT  CONST_28  H21  C46  C38  C39  180.00   0.0  0
 1YT  CONST_29  H19  C42  C41  C39  180.00   0.0  0
 1YT  CONST_30  H18  C39  C41  C42  180.00   0.0  0
 1YT  Var_01    C25  S28  C29  C19   57.11  30.0  1
 1YT  Var_02    C29  S28  C25  C23  -56.31  30.0  1
 1YT  Var_03    C19  C16  C13  C11  118.56  30.0  3
 1YT  Var_04    C14  C8   O7   C5   -72.65  30.0  2
 1YT  Var_05    C38  C35  N33  C23  173.49  30.0  3
 1YT  Var_06    C39  C38  C35  N33  -47.70  30.0  2
 1YT  Var_07    C49  C48  C41  C39  -59.45  30.0  2
 1YT  Var_08    H22  C49  C48  C41   58.73  30.0  3
 1YT  Var_09    H28  C57  C48  C41   61.24  30.0  3
 1YT  Var_10    H25  C53  C48  C41   61.43  30.0  3
 1YT  Var_11    H36  C71  O70  C67  -58.54  30.0  3
 1YT  Var_12    H34  C67  O70  C71   52.68  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
 1YT  chir_01  C5   C2   O7   C67  positiv
 1YT  chir_02  C19  C21  C16  C29  positiv
 1YT  chir_03  C21  O61  C19  C23  negativ
 1YT  chir_04  C23  N33  C21  C25  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
 1YT  plan-1  O7   0.020
 1YT  plan-1  C8   0.020
 1YT  plan-1  C9   0.020
 1YT  plan-1  C10  0.020
 1YT  plan-1  C11  0.020
 1YT  plan-1  C13  0.020
 1YT  plan-1  C14  0.020
 1YT  plan-1  C16  0.020
 1YT  plan-1  F63  0.020
 1YT  plan-1  N64  0.020
 1YT  plan-1  H2   0.020
 1YT  plan-1  H3   0.020
 1YT  plan-2  C35  0.020
 1YT  plan-2  C38  0.020
 1YT  plan-2  C39  0.020
 1YT  plan-2  C41  0.020
 1YT  plan-2  C42  0.020
 1YT  plan-2  C44  0.020
 1YT  plan-2  C46  0.020
 1YT  plan-2  C48  0.020
 1YT  plan-2  H18  0.020
 1YT  plan-2  H19  0.020
 1YT  plan-2  H20  0.020
 1YT  plan-2  H21  0.020
 1YT  plan-3  C9   0.020
 1YT  plan-3  N64  0.020
 1YT  plan-3  H32  0.020
 1YT  plan-3  H33  0.020

