# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 06:00:04 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-propoxy-oxolan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O
#
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
 KTS  KTS  (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R})-2-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-oxidanyl-5-propoxy-oxolan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol  ligand  96  48  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KTS
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
 KTS  O20  O  OH1   0  -0.658   -1.0534  -2.3088   0.3167
 KTS  C23  C  CH1   0   0.005   -1.1087  -1.5786  -0.8776
 KTS  C6   C  CH1   0   0.231   -2.5544  -1.3450  -1.3386
 KTS  O5   O  O2    0  -0.499   -3.2839  -0.8283  -0.2739
 KTS  C5   C  CH1   0   0.013   -4.6769  -0.9858  -0.3377
 KTS  C4   C  CH1   0  -0.069   -5.4716   0.1355  -1.0063
 KTS  O4   O  OH1   0  -0.694   -5.6213   0.0628  -2.3915
 KTS  C3   C  CH1   0   0.327   -6.8376  -0.0167  -0.3364
 KTS  O3   O  O2    0  -0.495   -7.4340   1.2195  -0.1879
 KTS  O2   O  O2    0  -0.520   -6.6107  -0.6422   0.9119
 KTS  C2   C  CH1   0  -0.003   -5.2348  -0.9464   1.0783
 KTS  C1   C  CH1   0  -0.026   -5.0773  -2.2502   1.8497
 KTS  O1   O  OH1   0  -0.660   -5.7316  -3.3214   1.2154
 KTS  C    C  CH2   0  -0.158   -5.5094  -2.0797   3.2977
 KTS  O    O  OH1   0  -0.670   -5.2151  -3.2625   4.0008
 KTS  C10  C  CH1   0   0.013   -0.3974  -0.2485  -0.6605
 KTS  C9   C  CH1   0  -0.001   -0.5275   0.6411  -1.8998
 KTS  O8   O  OH1   0  -0.670    0.2132   0.0575  -2.9438
 KTS  C7   C  CH1   0  -0.024   -2.0099   0.7709  -2.2420
 KTS  C8   C  CH2   0  -0.163   -2.2761   1.5873  -3.4858
 KTS  O7   O  OH1   0  -0.670   -3.6720   1.7964  -3.5776
 KTS  O6   O  O2    0  -0.498   -2.5893  -0.5062  -2.4537
 KTS  O9   O  O2    0  -0.505    0.9546  -0.5143  -0.3659
 KTS  C11  C  CR15  0   0.298    1.5054   0.1908   0.6975
 KTS  C22  C  CR15  0  -0.060    2.9217  -0.3568   0.9549
 KTS  O19  O  OH1   0  -0.697    2.9685  -1.0153   2.1871
 KTS  C15  C  CR15  0   0.041    3.8009   0.8975   0.8375
 KTS  C12  C  CR15  0  -0.028    2.9599   1.7943  -0.0595
 KTS  C13  C  CH1   0  -0.033    3.2811   3.2785   0.0167
 KTS  C14  C  CH2   0  -0.154    2.4277   4.0657  -0.9666
 KTS  O12  O  OH1   0  -0.670    2.8802   5.3979  -0.9904
 KTS  O11  O  OH1   0  -0.660    3.1916   3.7827   1.3270
 KTS  O10  O  O     0  -0.514    1.6419   1.5598   0.4021
 KTS  O13  O  O2    0  -0.502    5.0639   0.7201   0.2491
 KTS  C16  C  CH1   0   0.239    6.1120   0.4341   1.1156
 KTS  C21  C  CH1   0  -0.016    7.4362   0.6749   0.3835
 KTS  O18  O  OH1   0  -0.666    7.4960   1.9457  -0.2127
 KTS  C20  C  CH1   0   0.001    7.6399  -0.3693  -0.7081
 KTS  O17  O  OH1   0  -0.676    8.9118  -0.2622  -1.3018
 KTS  C19  C  CH1   0   0.006    7.5241  -1.7741  -0.1168
 KTS  O16  O  OH1   0  -0.672    8.5665  -2.0538   0.7843
 KTS  C17  C  CH1   0  -0.032    6.1944  -1.8850   0.6114
 KTS  O14  O  O2    0  -0.500    6.0606  -0.8757   1.6014
 KTS  C18  C  CH2   0  -0.150    5.9959  -3.2143   1.3050
 KTS  O15  O  OH1   0  -0.673    4.6562  -3.2694   1.7571
 KTS  C29  C  CH2   0  -0.137   -8.8119   1.1849   0.1456
 KTS  C30  C  CH2   0  -0.466   -9.4105   2.5618  -0.0564
 KTS  C31  C  CH3   0  -0.672  -10.8945   2.5743   0.2840
 KTS  H1   H  HOH1  0   0.455   -1.3178  -3.2160   0.1361
 KTS  H2   H  HCH1  0   0.233   -0.6060  -2.1148  -1.6943
 KTS  H3   H  HCH1  0   0.241   -2.9923  -2.2948  -1.6740
 KTS  H4   H  HCH1  0   0.230   -4.9357  -1.9422  -0.8151
 KTS  H5   H  HCH1  0   0.226   -5.0355   1.0958  -0.6904
 KTS  H6   H  HOH1  0   0.461   -4.8780   0.5190  -2.8170
 KTS  H7   H  HCH1  0   0.202   -7.4860  -0.6784  -0.9316
 KTS  H8   H  HCH1  0   0.228   -4.7273  -0.1467   1.6383
 KTS  H9   H  HCH1  0   0.243   -4.0079  -2.4909   1.8380
 KTS  H10  H  HOH1  0   0.443   -6.6714  -3.1122   1.1659
 KTS  H11  H  HCH2  0   0.199   -4.9758  -1.2153   3.7152
 KTS  H12  H  HCH2  0   0.199   -6.5814  -1.8406   3.3388
 KTS  H13  H  HOH1  0   0.455   -5.5167  -3.1531   4.9068
 KTS  H14  H  HCH1  0   0.241   -0.8800   0.2738   0.1775
 KTS  H15  H  HCH1  0   0.239   -0.1477   1.6396  -1.6494
 KTS  H16  H  HOH1  0   0.458    0.4323   0.7358  -3.5883
 KTS  H17  H  HCH1  0   0.234   -2.4953   1.2839  -1.3993
 KTS  H18  H  HCH2  0   0.214   -1.7408   2.5410  -3.4035
 KTS  H19  H  HCH2  0   0.217   -1.8937   1.0661  -4.3697
 KTS  H20  H  HOH1  0   0.470   -3.8879   2.0990  -4.4646
 KTS  H21  H  HCR5  0   0.229    0.8660   0.1177   1.5858
 KTS  H22  H  HCR5  0   0.232    3.1771  -1.0322   0.1277
 KTS  H23  H  HOH1  0   0.459    3.6533  -1.7010   2.1435
 KTS  H24  H  HCR5  0   0.228    3.8951   1.3543   1.8331
 KTS  H25  H  HCR5  0   0.231    3.0756   1.4677  -1.1050
 KTS  H26  H  HCH1  0   0.245    4.3307   3.3840  -0.2801
 KTS  H27  H  HCH2  0   0.197    2.5110   3.5928  -1.9543
 KTS  H28  H  HCH2  0   0.199    1.3711   4.0029  -0.6705
 KTS  H29  H  HOH1  0   0.456    2.3368   5.8867  -1.6147
 KTS  H30  H  HOH1  0   0.443    2.2918   3.6470   1.6449
 KTS  H31  H  HCH1  0   0.238    6.0562   1.0751   2.0064
 KTS  H32  H  HCH1  0   0.231    8.2324   0.5499   1.1284
 KTS  H33  H  HOH1  0   0.459    7.6769   2.6026   0.4666
 KTS  H34  H  HCH1  0   0.221    6.8482  -0.2562  -1.4629
 KTS  H35  H  HOH1  0   0.455    9.0547   0.6574  -1.5505
 KTS  H36  H  HCH1  0   0.237    7.5129  -2.4971  -0.9464
 KTS  H37  H  HOH1  0   0.453    9.4002  -1.8543   0.3448
 KTS  H38  H  HCH1  0   0.242    5.4099  -1.7838  -0.1512
 KTS  H39  H  HCH2  0   0.212    6.2016  -4.0170   0.5874
 KTS  H40  H  HCH2  0   0.220    6.7022  -3.3189   2.1338
 KTS  H41  H  HOH1  0   0.470    4.5518  -4.0270   2.3403
 KTS  H42  H  HCH2  0   0.202   -9.3330   0.4549  -0.4890
 KTS  H43  H  HCH2  0   0.206   -8.9518   0.8652   1.1854
 KTS  H44  H  HCH2  0   0.228   -8.8820   3.2872   0.5676
 KTS  H45  H  HCH2  0   0.225   -9.2652   2.8708  -1.0949
 KTS  H46  H  HCH3  0   0.222  -11.4520   1.8777  -0.3443
 KTS  H47  H  HCH3  0   0.223  -11.0663   2.2923   1.3238
 KTS  H48  H  HCH3  0   0.236  -11.3210   3.5660   0.1358

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
 KTS  O12  C14  single  1.407  0.020  1.407
 KTS  C14  C13  single  1.522  0.020  1.522
 KTS  O7   C8   single  1.415  0.020  1.415
 KTS  C8   C7   single  1.511  0.020  1.511
 KTS  C13  O11  single  1.407  0.020  1.407
 KTS  C13  C12  single  1.520  0.020  1.520
 KTS  C30  C31  single  1.523  0.020  1.523
 KTS  C30  C29  single  1.515  0.020  1.515
 KTS  O8   C9   single  1.407  0.020  1.407
 KTS  O18  C21  single  1.405  0.020  1.405
 KTS  C7   C9   single  1.527  0.020  1.527
 KTS  C7   O6   single  1.418  0.020  1.418
 KTS  C12  O10  single  1.416  0.020  1.416
 KTS  C12  C15  single  1.522  0.020  1.522
 KTS  C29  O3   single  1.418  0.020  1.418
 KTS  C9   C10  single  1.531  0.020  1.531
 KTS  O10  C11  single  1.407  0.020  1.407
 KTS  O6   C6   single  1.396  0.020  1.396
 KTS  C21  C16  single  1.532  0.020  1.532
 KTS  C21  C20  single  1.524  0.020  1.524
 KTS  O13  C15  single  1.405  0.020  1.405
 KTS  O13  C16  single  1.390  0.020  1.390
 KTS  O3   C3   single  1.381  0.020  1.381
 KTS  C15  C22  single  1.536  0.020  1.536
 KTS  C16  O14  single  1.398  0.020  1.398
 KTS  C10  O9   single  1.409  0.020  1.409
 KTS  C10  C23  single  1.524  0.020  1.524
 KTS  C11  O9   single  1.390  0.020  1.390
 KTS  C11  C22  single  1.540  0.020  1.540
 KTS  O4   C4   single  1.395  0.020  1.395
 KTS  O17  C20  single  1.408  0.020  1.408
 KTS  C4   C3   single  1.529  0.020  1.529
 KTS  C4   C5   single  1.528  0.020  1.528
 KTS  C20  C19  single  1.529  0.020  1.529
 KTS  C6   C23  single  1.535  0.020  1.535
 KTS  C6   O5   single  1.390  0.020  1.390
 KTS  C22  O19  single  1.398  0.020  1.398
 KTS  C23  O20  single  1.401  0.020  1.401
 KTS  C3   O2   single  1.415  0.020  1.415
 KTS  O5   C5   single  1.403  0.020  1.403
 KTS  O14  C17  single  1.420  0.020  1.420
 KTS  C5   C2   single  1.522  0.020  1.522
 KTS  C19  O16  single  1.406  0.020  1.406
 KTS  C19  C17  single  1.520  0.020  1.520
 KTS  O2   C2   single  1.419  0.020  1.419
 KTS  C2   C1   single  1.523  0.020  1.523
 KTS  C17  C18  single  1.512  0.020  1.512
 KTS  C1   C    single  1.521  0.020  1.521
 KTS  C1   O1   single  1.406  0.020  1.406
 KTS  C18  O15  single  1.415  0.020  1.415
 KTS  C    O    single  1.407  0.020  1.407
 KTS  O20  H1   single  0.850  0.020  0.980
 KTS  C23  H2   single  0.970  0.020  1.090
 KTS  C6   H3   single  0.970  0.020  1.090
 KTS  C5   H4   single  0.970  0.020  1.090
 KTS  C4   H5   single  0.970  0.020  1.090
 KTS  O4   H6   single  0.850  0.020  0.980
 KTS  C3   H7   single  0.970  0.020  1.090
 KTS  C2   H8   single  0.970  0.020  1.090
 KTS  C1   H9   single  0.970  0.020  1.090
 KTS  O1   H10  single  0.850  0.020  0.980
 KTS  C    H11  single  0.970  0.020  1.090
 KTS  C    H12  single  0.970  0.020  1.090
 KTS  O    H13  single  0.850  0.020  0.980
 KTS  C10  H14  single  0.970  0.020  1.090
 KTS  C9   H15  single  0.970  0.020  1.090
 KTS  O8   H16  single  0.850  0.020  0.980
 KTS  C7   H17  single  0.970  0.020  1.090
 KTS  C8   H18  single  0.970  0.020  1.090
 KTS  C8   H19  single  0.970  0.020  1.090
 KTS  O7   H20  single  0.850  0.020  0.980
 KTS  C11  H21  single  0.970  0.020  1.090
 KTS  C22  H22  single  0.970  0.020  1.090
 KTS  O19  H23  single  0.850  0.020  0.980
 KTS  C15  H24  single  0.970  0.020  1.090
 KTS  C12  H25  single  0.970  0.020  1.090
 KTS  C13  H26  single  0.970  0.020  1.090
 KTS  C14  H27  single  0.970  0.020  1.090
 KTS  C14  H28  single  0.970  0.020  1.090
 KTS  O12  H29  single  0.850  0.020  0.980
 KTS  O11  H30  single  0.850  0.020  0.980
 KTS  C16  H31  single  0.970  0.020  1.090
 KTS  C21  H32  single  0.970  0.020  1.090
 KTS  O18  H33  single  0.850  0.020  0.980
 KTS  C20  H34  single  0.970  0.020  1.090
 KTS  O17  H35  single  0.850  0.020  0.980
 KTS  C19  H36  single  0.970  0.020  1.090
 KTS  O16  H37  single  0.850  0.020  0.980
 KTS  C17  H38  single  0.970  0.020  1.090
 KTS  C18  H39  single  0.970  0.020  1.090
 KTS  C18  H40  single  0.970  0.020  1.090
 KTS  O15  H41  single  0.850  0.020  0.980
 KTS  C29  H42  single  0.970  0.020  1.090
 KTS  C29  H43  single  0.970  0.020  1.090
 KTS  C30  H44  single  0.970  0.020  1.090
 KTS  C30  H45  single  0.970  0.020  1.090
 KTS  C31  H46  single  0.970  0.020  1.090
 KTS  C31  H47  single  0.970  0.020  1.090
 KTS  C31  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
 KTS  H1   O20  C23  108.70  3.000
 KTS  H2   C23  C10  108.56  3.000
 KTS  H2   C23  C6   106.37  3.000
 KTS  C10  C23  C6   110.45  3.000
 KTS  H2   C23  O20  111.18  3.000
 KTS  C6   C23  O20  111.87  3.000
 KTS  C10  C23  O20  108.36  3.000
 KTS  H3   C6   O6   105.41  3.000
 KTS  H3   C6   O5   110.24  3.000
 KTS  O6   C6   O5   112.05  3.000
 KTS  H3   C6   C23  109.60  3.000
 KTS  O5   C6   C23  108.71  3.000
 KTS  O6   C6   C23  110.79  3.000
 KTS  C5   O5   C6   116.38  3.000
 KTS  H4   C5   C2   109.87  3.000
 KTS  H4   C5   C4   109.02  3.000
 KTS  C2   C5   C4   101.38  3.000
 KTS  H4   C5   O5   110.54  3.000
 KTS  C2   C5   O5   108.57  3.000
 KTS  C4   C5   O5   116.98  3.000
 KTS  H5   C4   C3   108.36  3.000
 KTS  H5   C4   O4   111.89  3.000
 KTS  C3   C4   O4   109.50  3.000
 KTS  H5   C4   C5   107.97  3.000
 KTS  C3   C4   C5   101.52  3.000
 KTS  O4   C4   C5   116.86  3.000
 KTS  H6   O4   C4   109.18  3.000
 KTS  H7   C3   O2   107.81  3.000
 KTS  H7   C3   O3   109.99  3.000
 KTS  O2   C3   O3   111.74  3.000
 KTS  H7   C3   C4   110.43  3.000
 KTS  O2   C3   C4   106.70  3.000
 KTS  O3   C3   C4   110.11  3.000
 KTS  C29  O3   C3   115.04  3.000
 KTS  C2   O2   C3   110.72  3.000
 KTS  H8   C2   C1   108.46  3.000
 KTS  H8   C2   O2   110.56  3.000
 KTS  C1   C2   O2   110.07  3.000
 KTS  H8   C2   C5   108.85  3.000
 KTS  C1   C2   C5   114.27  3.000
 KTS  O2   C2   C5   104.59  3.000
 KTS  H9   C1   C    108.18  3.000
 KTS  H9   C1   O1   106.37  3.000
 KTS  C    C1   O1   112.50  3.000
 KTS  H9   C1   C2   106.46  3.000
 KTS  O1   C1   C2   112.05  3.000
 KTS  C    C1   C2   110.91  3.000
 KTS  H10  O1   C1   108.14  3.000
 KTS  H12  C    H11  106.77  3.000
 KTS  H12  C    O    111.60  3.000
 KTS  H11  C    O    111.72  3.000
 KTS  H12  C    C1   109.70  3.000
 KTS  H11  C    C1   108.20  3.000
 KTS  O    C    C1   108.79  3.000
 KTS  H13  O    C    108.04  3.000
 KTS  H14  C10  O9   110.58  3.000
 KTS  H14  C10  C9   107.68  3.000
 KTS  O9   C10  C9   111.13  3.000
 KTS  H14  C10  C23  108.57  3.000
 KTS  O9   C10  C23  108.24  3.000
 KTS  C9   C10  C23  110.62  3.000
 KTS  H15  C9   C7   108.05  3.000
 KTS  H15  C9   O8   111.38  3.000
 KTS  C7   C9   O8   112.34  3.000
 KTS  H15  C9   C10  108.34  3.000
 KTS  C7   C9   C10  108.26  3.000
 KTS  O8   C9   C10  108.36  3.000
 KTS  H16  O8   C9   108.96  3.000
 KTS  H17  C7   O6   110.75  3.000
 KTS  H17  C7   C8   107.52  3.000
 KTS  O6   C7   C8   106.95  3.000
 KTS  H17  C7   C9   107.25  3.000
 KTS  O6   C7   C9   110.70  3.000
 KTS  C8   C7   C9   113.66  3.000
 KTS  H19  C8   H18  107.70  3.000
 KTS  H19  C8   O7   111.26  3.000
 KTS  H18  C8   O7   110.97  3.000
 KTS  H19  C8   C7   110.23  3.000
 KTS  H18  C8   C7   108.79  3.000
 KTS  O7   C8   C7   107.88  3.000
 KTS  H20  O7   C8   109.14  3.000
 KTS  C7   O6   C6   114.30  3.000
 KTS  C11  O9   C10  116.40  3.000
 KTS  H21  C11  O10  106.94  3.000
 KTS  H21  C11  C22  112.15  3.000
 KTS  O10  C11  C22  106.96  3.000
 KTS  H21  C11  O9   110.78  3.000
 KTS  C22  C11  O9   108.18  3.000
 KTS  O10  C11  O9   111.81  3.000
 KTS  H22  C22  C15  108.15  3.000
 KTS  H22  C22  O19  111.51  3.000
 KTS  C15  C22  O19  115.64  3.000
 KTS  H22  C22  C11  107.86  3.000
 KTS  O19  C22  C11  110.21  3.000
 KTS  C15  C22  C11  102.90  3.000
 KTS  H23  O19  C22  108.48  3.000
 KTS  H24  C15  O13  110.78  3.000
 KTS  H24  C15  C12  109.65  3.000
 KTS  O13  C15  C12  108.93  3.000
 KTS  H24  C15  C22  108.61  3.000
 KTS  O13  C15  C22  116.32  3.000
 KTS  C12  C15  C22  102.12  3.000
 KTS  H25  C12  O10  110.98  3.000
 KTS  H25  C12  C13  108.35  3.000
 KTS  O10  C12  C13  110.00  3.000
 KTS  H25  C12  C15  109.07  3.000
 KTS  O10  C12  C15  102.98  3.000
 KTS  C13  C12  C15  115.40  3.000
 KTS  H26  C13  O11  106.18  3.000
 KTS  H26  C13  C14  108.20  3.000
 KTS  O11  C13  C14  112.38  3.000
 KTS  H26  C13  C12  106.42  3.000
 KTS  O11  C13  C12  112.53  3.000
 KTS  C14  C13  C12  110.74  3.000
 KTS  H28  C14  H27  106.90  3.000
 KTS  H28  C14  O12  111.58  3.000
 KTS  H27  C14  O12  111.60  3.000
 KTS  H28  C14  C13  109.61  3.000
 KTS  H27  C14  C13  108.41  3.000
 KTS  O12  C14  C13  108.68  3.000
 KTS  H29  O12  C14  108.09  3.000
 KTS  H30  O11  C13  108.43  3.000
 KTS  C12  O10  C11  108.66  3.000
 KTS  C16  O13  C15  116.29  3.000
 KTS  H31  C16  O14  105.25  3.000
 KTS  H31  C16  C21  109.85  3.000
 KTS  O14  C16  C21  110.19  3.000
 KTS  H31  C16  O13  110.31  3.000
 KTS  O14  C16  O13  112.45  3.000
 KTS  C21  C16  O13  108.76  3.000
 KTS  H32  C21  C20  108.13  3.000
 KTS  H32  C21  O18  111.12  3.000
 KTS  C20  C21  O18  108.06  3.000
 KTS  H32  C21  C16  106.55  3.000
 KTS  C20  C21  C16  110.49  3.000
 KTS  O18  C21  C16  112.44  3.000
 KTS  H33  O18  C21  109.02  3.000
 KTS  H34  C20  C19  107.79  3.000
 KTS  H34  C20  O17  110.68  3.000
 KTS  C19  C20  O17  107.55  3.000
 KTS  H34  C20  C21  108.96  3.000
 KTS  C19  C20  C21  110.02  3.000
 KTS  O17  C20  C21  111.75  3.000
 KTS  H35  O17  C20  108.40  3.000
 KTS  H36  C19  C17  107.72  3.000
 KTS  H36  C19  O16  111.10  3.000
 KTS  C17  C19  O16  109.09  3.000
 KTS  H36  C19  C20  108.24  3.000
 KTS  C17  C19  C20  108.58  3.000
 KTS  O16  C19  C20  112.00  3.000
 KTS  H37  O16  C19  107.95  3.000
 KTS  H38  C17  C18  107.79  3.000
 KTS  H38  C17  O14  110.56  3.000
 KTS  C18  C17  O14  107.01  3.000
 KTS  H38  C17  C19  106.58  3.000
 KTS  C18  C17  C19  113.49  3.000
 KTS  O14  C17  C19  111.38  3.000
 KTS  C17  O14  C16  114.85  3.000
 KTS  H40  C18  H39  107.75  3.000
 KTS  H40  C18  O15  111.44  3.000
 KTS  H39  C18  O15  110.99  3.000
 KTS  H40  C18  C17  110.29  3.000
 KTS  H39  C18  C17  108.59  3.000
 KTS  O15  C18  C17  107.76  3.000
 KTS  H41  O15  C18  109.10  3.000
 KTS  H43  C29  H42  107.06  3.000
 KTS  H43  C29  C30  109.94  3.000
 KTS  H42  C29  C30  109.85  3.000
 KTS  H43  C29  O3   110.73  3.000
 KTS  H42  C29  O3   109.95  3.000
 KTS  C30  C29  O3   109.29  3.000
 KTS  H45  C30  H44  106.88  3.000
 KTS  H45  C30  C31  109.85  3.000
 KTS  H44  C30  C31  109.77  3.000
 KTS  H45  C30  C29  109.34  3.000
 KTS  H44  C30  C29  109.63  3.000
 KTS  C31  C30  C29  111.27  3.000
 KTS  H48  C31  H47  107.65  3.000
 KTS  H48  C31  H46  107.62  3.000
 KTS  H47  C31  H46  107.65  3.000
 KTS  H48  C31  C30  111.01  3.000
 KTS  H47  C31  C30  111.37  3.000
 KTS  H46  C31  C30  111.34  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
 KTS  Var_01  C30  C29  O3   C3   -166.18  30.0  1
 KTS  Var_02  C31  C30  C29  O3    179.76  30.0  1
 KTS  Var_03  H46  C31  C30  C29   -60.03  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
 KTS  chir_01  C23  C10  C6   O20  positiv
 KTS  chir_02  C6   O6   O5   C23  positiv
 KTS  chir_03  C5   O5   C2   C4   negativ
 KTS  chir_04  C4   O4   C5   C3   positiv
 KTS  chir_05  C3   O3   O2   C4   positiv
 KTS  chir_06  C2   O2   C5   C1   positiv
 KTS  chir_07  C1   O1   C2   C    negativ
 KTS  chir_08  C10  O9   C9   C23  negativ
 KTS  chir_09  C9   O8   C10  C7   positiv
 KTS  chir_10  C7   O6   C9   C8   negativ
 KTS  chir_11  C11  O9   O10  C22  positiv
 KTS  chir_12  C22  O19  C15  C11  positiv
 KTS  chir_13  C15  O13  C12  C22  negativ
 KTS  chir_14  C12  O10  C15  C13  positiv
 KTS  chir_15  C13  O11  C12  C14  negativ
 KTS  chir_16  C16  O14  O13  C21  positiv
 KTS  chir_17  C21  O18  C16  C20  negativ
 KTS  chir_18  C20  O17  C21  C19  positiv
 KTS  chir_19  C19  O16  C20  C17  positiv
 KTS  chir_20  C17  O14  C19  C18  negativ

