# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 10:43:43 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C
#
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
 13T  13T  '(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name)'  ligand  92  42  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_13T
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
 13T  O1    O  O2    0  -0.447  -3.5857  -1.1634   6.3472
 13T  O2    O  O     0  -0.438  -4.2288  -3.1480   5.5436
 13T  O3    O  OH1   0  -0.651  -3.0562  -4.4789   7.5208
 13T  O4    O  O2    0  -0.483  -4.7212  -2.3106   8.8337
 13T  O5    O  O     0  -0.406  -2.8236  -5.6573  10.3468
 13T  O6    O  OH1   0  -0.661  -5.8522  -6.7360   9.6775
 13T  O7    O  O     0  -0.404  -9.1349  -1.4862   8.5731
 13T  O9    O  O     0  -0.390  -5.2391   1.4785   7.6888
 13T  O10   O  OH1   0  -0.672  -3.1431   3.0489   6.1934
 13T  C1    C  C     0   0.591  -3.6603  -2.4785   6.3685
 13T  C2    C  CH1   0  -0.085  -2.8954  -3.0949   7.5294
 13T  C3    C  CH1   0   0.073  -3.3311  -2.4798   8.8641
 13T  C4    C  CH1   0  -0.417  -2.8308  -3.2876  10.0837
 13T  C5    C  C     0   0.470  -3.4854  -4.6462  10.3041
 13T  C6    C  CH1   0  -0.375  -4.9809  -4.6986  10.6132
 13T  C7    C  CH1   0  -0.017  -5.7416  -5.3496   9.4313
 13T  C8    C  C     0   0.116  -7.0992  -4.7269   9.1827
 13T  C9    C  C1    0  -0.259  -7.3278  -4.1874   7.9824
 13T  C10   C  CH1   0  -0.427  -8.5949  -3.5378   7.4969
 13T  C11   C  C     0   0.453  -8.4929  -2.0313   7.7030
 13T  C12   C  CH2   0  -0.611  -7.5489  -1.2510   6.8181
 13T  C13   C  CH2   0  -0.406  -7.7595   0.2564   6.8751
 13T  C14   C  CH1   0  -0.370  -6.8102   1.0236   5.9564
 13T  C15   C  C     0   0.448  -5.4149   1.1726   6.5321
 13T  C16   C  CH1   0  -0.482  -4.2548   0.9996   5.5643
 13T  C17   C  CH1   0   0.045  -2.9694   1.6533   6.0892
 13T  C18   C  CT    0   0.225  -1.7913   1.4095   5.1646
 13T  C19   C  CH1   0   0.039  -0.8512   0.3467   5.5325
 13T  C20   C  CH1   0  -0.378  -0.0177  -0.4477   4.5544
 13T  C21   C  C1    0  -0.195  -0.7098  -1.7618   4.3233
 13T  C22   C  C1    0  -0.224  -1.3701  -2.1535   3.2346
 13T  C23   C  CH3   0  -0.722  -1.5822  -1.3905   1.9679
 13T  C24   C  CH3   0  -0.679  -1.3095  -3.3704  10.0746
 13T  C25   C  CH3   0  -0.656  -5.1799  -5.3960  11.9607
 13T  C26   C  CH3   0  -0.741  -8.1006  -4.7754  10.2957
 13T  C27   C  CH3   0  -0.671  -8.8802  -3.9164   6.0422
 13T  C28   C  CH3   0  -0.655  -7.3198   2.4470   5.6884
 13T  C29   C  CH2   0  -0.197  -4.1151  -0.4736   5.2100
 13T  C30   C  CH3   0  -0.729  -1.9672   1.8812   3.7430
 13T  C31   C  CH3   0  -0.647   1.3896  -0.6630   5.1117
 13T  C32   C  CH3   0  -0.441  -5.1963  -1.3066   9.7008
 13T  O11   O  O2    0  -0.497  -0.5343   1.7094   5.7640
 13T  HO3   H  HOH1  0   0.459  -3.4550  -4.7426   6.6812
 13T  HO6   H  HOH1  0   0.450  -6.2250  -7.1414   8.8881
 13T  H2    H  HCH1  0   0.255  -1.8358  -2.8347   7.3821
 13T  H3    H  HCH1  0   0.240  -2.8391  -1.4985   8.9343
 13T  H4    H  HCH1  0   0.278  -3.1228  -2.6972  10.9634
 13T  H6    H  HCH1  0   0.272  -5.3547  -3.6825  10.7169
 13T  H7    H  HCH1  0   0.238  -5.1510  -5.1808   8.5261
 13T  H9    H  H     0   0.229  -6.5171  -4.1965   7.2579
 13T  H10   H  HCH1  0   0.269  -9.4402  -3.8620   8.1071
 13T  H121  H  HCH2  0   0.288  -6.5318  -1.5320   7.1183
 13T  H122  H  HCH2  0   0.273  -7.6508  -1.6018   5.7871
 13T  H131  H  HCH2  0   0.245  -8.7836   0.4797   6.5661
 13T  H132  H  HCH2  0   0.239  -7.6589   0.6258   7.8968
 13T  H14   H  HCH1  0   0.255  -6.7485   0.5125   4.9904
 13T  H16   H  HCH1  0   0.307  -4.5487   1.4895   4.6270
 13T  H17   H  HCH1  0   0.238  -2.7279   1.2252   7.0689
 13T  H19   H  HCH1  0   0.230  -1.0683  -0.2041   6.4506
 13T  H20   H  HCH1  0   0.252   0.0651   0.0977   3.6135
 13T  H21   H  H     0   0.236  -0.6592  -2.4594   5.1566
 13T  H22   H  H     0   0.239  -1.8172  -3.1429   3.2566
 13T  H231  H  HCH3  0   0.237  -1.0568  -0.4378   1.9423
 13T  H232  H  HCH3  0   0.240  -2.6453  -1.1874   1.8149
 13T  H233  H  HCH3  0   0.248  -1.2557  -1.9778   1.1076
 13T  H241  H  HCH3  0   0.236  -0.8804  -2.3837   9.8946
 13T  H242  H  HCH3  0   0.248  -0.9281  -3.7197  11.0329
 13T  H243  H  HCH3  0   0.239  -0.9364  -4.0439   9.3043
 13T  H251  H  HCH3  0   0.231  -4.6591  -4.8452  12.7459
 13T  H252  H  HCH3  0   0.239  -6.2320  -5.4308  12.2390
 13T  H253  H  HCH3  0   0.233  -4.7964  -6.4131  11.9563
 13T  H261  H  HCH3  0   0.241  -8.0978  -5.7505  10.7836
 13T  H262  H  HCH3  0   0.249  -9.1155  -4.5771   9.9556
 13T  H263  H  HCH3  0   0.244  -7.8710  -4.0299  11.0618
 13T  H271  H  HCH3  0   0.243  -9.7232  -3.3536   5.6397
 13T  H272  H  HCH3  0   0.228  -8.0181  -3.7459   5.3965
 13T  H273  H  HCH3  0   0.252  -9.1277  -4.9760   5.9825
 13T  H281  H  HCH3  0   0.250  -8.2762   2.4024   5.1681
 13T  H282  H  HCH3  0   0.236  -7.4649   2.9913   6.6218
 13T  H283  H  HCH3  0   0.241  -6.6288   3.0176   5.0653
 13T  H291  H  HCH2  0   0.271  -5.0787  -0.8939   4.9175
 13T  H292  H  HCH2  0   0.275  -3.4312  -0.6093   4.3702
 13T  H301  H  HCH3  0   0.254  -1.0242   1.8915   3.1992
 13T  H302  H  HCH3  0   0.240  -2.6566   1.2386   3.1937
 13T  H303  H  HCH3  0   0.259  -2.3676   2.8948   3.7193
 13T  H311  H  HCH3  0   0.221   1.3615  -1.2130   6.0551
 13T  H312  H  HCH3  0   0.237   1.8905   0.2884   5.2925
 13T  H313  H  HCH3  0   0.239   1.9979  -1.2346   4.4108
 13T  H321  H  HCH3  0   0.239  -6.2794  -1.2679   9.5974
 13T  H322  H  HCH3  0   0.236  -4.7828  -0.3284   9.4414
 13T  H323  H  HCH3  0   0.219  -4.9672  -1.5096  10.7522
 13T  HO10  H  HOH1  0   0.456  -3.6002   3.2364   7.0183

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
 13T  O1   C1    single  1.317  0.020  1.317
 13T  O1   C29   single  1.432  0.020  1.432
 13T  O2   C1    double  1.205  0.020  1.205
 13T  O3   C2    single  1.393  0.020  1.393
 13T  O3   HO3   single  0.850  0.020  0.980
 13T  O4   C3    single  1.401  0.020  1.401
 13T  O4   C32   single  1.409  0.020  1.409
 13T  O5   C5    double  1.209  0.020  1.209
 13T  O6   C7    single  1.412  0.020  1.412
 13T  O6   HO6   single  0.850  0.020  0.980
 13T  O7   C11   double  1.211  0.020  1.211
 13T  O9   C15   double  1.209  0.020  1.209
 13T  O10  C17   single  1.410  0.020  1.410
 13T  O10  HO10  single  0.850  0.020  0.980
 13T  C1   C2    single  1.521  0.020  1.521
 13T  C2   C3    single  1.533  0.020  1.533
 13T  C2   H2    single  0.970  0.020  1.090
 13T  C3   C4    single  1.546  0.020  1.546
 13T  C3   H3    single  0.970  0.020  1.090
 13T  C4   C5    single  1.524  0.020  1.524
 13T  C4   C24   single  1.524  0.020  1.524
 13T  C4   H4    single  0.970  0.020  1.090
 13T  C5   C6    single  1.528  0.020  1.528
 13T  C6   C7    single  1.549  0.020  1.549
 13T  C6   C25   single  1.530  0.020  1.530
 13T  C6   H6    single  0.970  0.020  1.090
 13T  C7   C8    single  1.514  0.020  1.514
 13T  C7   H7    single  0.970  0.020  1.090
 13T  C8   C9    double  1.336  0.020  1.336
 13T  C8   C26   single  1.498  0.020  1.498
 13T  C9   C10   single  1.504  0.020  1.504
 13T  C9   H9    single  0.930  0.020  1.080
 13T  C10  C27   single  1.530  0.020  1.530
 13T  C10  C11   single  1.524  0.020  1.524
 13T  C10  H10   single  0.970  0.020  1.090
 13T  C11  C12   single  1.511  0.020  1.511
 13T  C12  C13   single  1.523  0.020  1.523
 13T  C12  H121  single  0.970  0.020  1.090
 13T  C12  H122  single  0.970  0.020  1.090
 13T  C13  C14   single  1.528  0.020  1.528
 13T  C13  H131  single  0.970  0.020  1.090
 13T  C13  H132  single  0.970  0.020  1.090
 13T  C14  C15   single  1.517  0.020  1.517
 13T  C14  C28   single  1.536  0.020  1.536
 13T  C14  H14   single  0.970  0.020  1.090
 13T  C15  C16   single  1.521  0.020  1.521
 13T  C16  C29   single  1.522  0.020  1.522
 13T  C16  C17   single  1.535  0.020  1.535
 13T  C16  H16   single  0.970  0.020  1.090
 13T  C17  C18   single  1.517  0.020  1.517
 13T  C17  H17   single  0.970  0.020  1.090
 13T  C18  C19   single  1.466  0.020  1.466
 13T  C18  O11   single  1.425  0.020  1.425
 13T  C18  C30   single  1.508  0.020  1.508
 13T  C19  O11   single  1.418  0.020  1.418
 13T  C19  C20   single  1.511  0.020  1.511
 13T  C19  H19   single  0.970  0.020  1.090
 13T  C20  C31   single  1.529  0.020  1.529
 13T  C20  C21   single  1.503  0.020  1.503
 13T  C20  H20   single  0.970  0.020  1.090
 13T  C21  C22   double  1.332  0.020  1.332
 13T  C21  H21   single  0.930  0.020  1.080
 13T  C22  C23   single  1.494  0.020  1.494
 13T  C22  H22   single  0.930  0.020  1.080
 13T  C23  H231  single  0.970  0.020  1.090
 13T  C23  H232  single  0.970  0.020  1.090
 13T  C23  H233  single  0.970  0.020  1.090
 13T  C24  H241  single  0.970  0.020  1.090
 13T  C24  H242  single  0.970  0.020  1.090
 13T  C24  H243  single  0.970  0.020  1.090
 13T  C25  H251  single  0.970  0.020  1.090
 13T  C25  H252  single  0.970  0.020  1.090
 13T  C25  H253  single  0.970  0.020  1.090
 13T  C26  H261  single  0.970  0.020  1.090
 13T  C26  H262  single  0.970  0.020  1.090
 13T  C26  H263  single  0.970  0.020  1.090
 13T  C27  H271  single  0.970  0.020  1.090
 13T  C27  H272  single  0.970  0.020  1.090
 13T  C27  H273  single  0.970  0.020  1.090
 13T  C28  H281  single  0.970  0.020  1.090
 13T  C28  H282  single  0.970  0.020  1.090
 13T  C28  H283  single  0.970  0.020  1.090
 13T  C29  H291  single  0.970  0.020  1.090
 13T  C29  H292  single  0.970  0.020  1.090
 13T  C30  H301  single  0.970  0.020  1.090
 13T  C30  H302  single  0.970  0.020  1.090
 13T  C30  H303  single  0.970  0.020  1.090
 13T  C31  H311  single  0.970  0.020  1.090
 13T  C31  H312  single  0.970  0.020  1.090
 13T  C31  H313  single  0.970  0.020  1.090
 13T  C32  H321  single  0.970  0.020  1.090
 13T  C32  H322  single  0.970  0.020  1.090
 13T  C32  H323  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
 13T  C29   O1   C1    118.22  3.000
 13T  HO3   O3   C2    108.91  3.000
 13T  C32   O4   C3    114.04  3.000
 13T  HO6   O6   C7    107.51  3.000
 13T  HO10  O10  C17   108.35  3.000
 13T  C2    C1   O2    122.33  3.000
 13T  C2    C1   O1    112.86  3.000
 13T  O2    C1   O1    124.77  3.000
 13T  H2    C2   C3    107.17  3.000
 13T  H2    C2   C1    106.63  3.000
 13T  C3    C2   C1    111.04  3.000
 13T  H2    C2   O3    110.18  3.000
 13T  C3    C2   O3    111.79  3.000
 13T  C1    C2   O3    109.87  3.000
 13T  H3    C3   C4    105.73  3.000
 13T  H3    C3   C2    106.65  3.000
 13T  C4    C3   C2    112.66  3.000
 13T  H3    C3   O4    109.72  3.000
 13T  C4    C3   O4    113.66  3.000
 13T  C2    C3   O4    108.16  3.000
 13T  H4    C4   C24   107.42  3.000
 13T  H4    C4   C5    104.42  3.000
 13T  C24   C4   C5    112.41  3.000
 13T  H4    C4   C3    105.36  3.000
 13T  C24   C4   C3    110.29  3.000
 13T  C5    C4   C3    116.16  3.000
 13T  C6    C5   C4    118.70  3.000
 13T  C6    C5   O5    119.99  3.000
 13T  C4    C5   O5    121.03  3.000
 13T  H6    C6   C25   107.29  3.000
 13T  H6    C6   C7    107.25  3.000
 13T  C25   C6   C7    114.62  3.000
 13T  H6    C6   C5    108.88  3.000
 13T  C25   C6   C5    108.72  3.000
 13T  C7    C6   C5    109.92  3.000
 13T  H7    C7   C8    106.54  3.000
 13T  H7    C7   C6    107.54  3.000
 13T  C8    C7   C6    113.13  3.000
 13T  H7    C7   O6    109.75  3.000
 13T  C8    C7   O6    111.23  3.000
 13T  C6    C7   O6    108.54  3.000
 13T  C26   C8   C9    124.50  3.000
 13T  C26   C8   C7    117.65  3.000
 13T  C9    C8   C7    117.85  3.000
 13T  H9    C9   C10   114.62  3.000
 13T  H9    C9   C8    117.89  3.000
 13T  C10   C9   C8    127.48  3.000
 13T  H10   C10  C27   108.27  3.000
 13T  H10   C10  C11   105.65  3.000
 13T  C27   C10  C11   112.68  3.000
 13T  H10   C10  C9    110.09  3.000
 13T  C11   C10  C9    109.07  3.000
 13T  C27   C10  C9    110.92  3.000
 13T  C12   C11  C10   118.24  3.000
 13T  C12   C11  O7    121.30  3.000
 13T  C10   C11  O7    120.44  3.000
 13T  H122  C12  H121  105.20  3.000
 13T  H122  C12  C13   109.86  3.000
 13T  H121  C12  C13   111.80  3.000
 13T  H122  C12  C11   109.16  3.000
 13T  H121  C12  C11   106.66  3.000
 13T  C13   C12  C11   113.76  3.000
 13T  H132  C13  H131  106.38  3.000
 13T  H132  C13  C14   109.62  3.000
 13T  H131  C13  C14   108.04  3.000
 13T  H132  C13  C12   110.94  3.000
 13T  H131  C13  C12   108.74  3.000
 13T  C14   C13  C12   112.87  3.000
 13T  H14   C14  C28   107.31  3.000
 13T  H14   C14  C15   109.21  3.000
 13T  C28   C14  C15   106.29  3.000
 13T  H14   C14  C13   109.34  3.000
 13T  C28   C14  C13   111.36  3.000
 13T  C15   C14  C13   113.13  3.000
 13T  C16   C15  C14   116.68  3.000
 13T  C16   C15  O9    121.77  3.000
 13T  C14   C15  O9    121.45  3.000
 13T  H16   C16  C29   104.94  3.000
 13T  H16   C16  C17   109.04  3.000
 13T  C29   C16  C17   114.53  3.000
 13T  H16   C16  C15   106.77  3.000
 13T  C17   C16  C15   111.89  3.000
 13T  C29   C16  C15   109.17  3.000
 13T  H17   C17  C18   108.11  3.000
 13T  H17   C17  C16   108.90  3.000
 13T  C18   C17  C16   111.93  3.000
 13T  H17   C17  O10   110.34  3.000
 13T  C18   C17  O10   107.44  3.000
 13T  C16   C17  O10   110.10  3.000
 13T  O11   C18  C30   115.70  3.000
 13T  C30   C18  C19   122.56  3.000
 13T  O11   C18  C19    58.74  3.000
 13T  C30   C18  C17   115.70  3.000
 13T  O11   C18  C17   113.26  3.000
 13T  C19   C18  C17   117.48  3.000
 13T  H19   C19  O11   113.06  3.000
 13T  H19   C19  C20   112.87  3.000
 13T  O11   C19  C20   119.19  3.000
 13T  H19   C19  C18   116.68  3.000
 13T  C20   C19  C18   124.93  3.000
 13T  O11   C19  C18    59.17  3.000
 13T  H20   C20  C31   108.36  3.000
 13T  H20   C20  C21   109.84  3.000
 13T  C31   C20  C21   110.91  3.000
 13T  H20   C20  C19   109.72  3.000
 13T  C21   C20  C19   107.77  3.000
 13T  C31   C20  C19   110.23  3.000
 13T  H21   C21  C22   117.42  3.000
 13T  H21   C21  C20   114.92  3.000
 13T  C22   C21  C20   127.66  3.000
 13T  H22   C22  C23   115.09  3.000
 13T  H22   C22  C21   117.09  3.000
 13T  C23   C22  C21   127.81  3.000
 13T  H233  C23  H232  106.29  3.000
 13T  H233  C23  H231  107.94  3.000
 13T  H232  C23  H231  107.68  3.000
 13T  H233  C23  C22   110.54  3.000
 13T  H232  C23  C22   110.59  3.000
 13T  H231  C23  C22   113.49  3.000
 13T  H243  C24  H242  107.70  3.000
 13T  H243  C24  H241  107.93  3.000
 13T  H242  C24  H241  107.30  3.000
 13T  H243  C24  C4    112.33  3.000
 13T  H242  C24  C4    111.22  3.000
 13T  H241  C24  C4    110.16  3.000
 13T  H253  C25  H252  108.18  3.000
 13T  H253  C25  H251  107.86  3.000
 13T  H252  C25  H251  107.06  3.000
 13T  H253  C25  C6    112.15  3.000
 13T  H252  C25  C6    111.43  3.000
 13T  H251  C25  C6    109.97  3.000
 13T  H263  C26  H262  106.89  3.000
 13T  H263  C26  H261  107.20  3.000
 13T  H262  C26  H261  107.76  3.000
 13T  H263  C26  C8    110.99  3.000
 13T  H262  C26  C8    112.66  3.000
 13T  H261  C26  C8    111.08  3.000
 13T  H273  C27  H272  107.40  3.000
 13T  H273  C27  H271  107.82  3.000
 13T  H272  C27  H271  108.17  3.000
 13T  H273  C27  C10   109.58  3.000
 13T  H272  C27  C10   112.14  3.000
 13T  H271  C27  C10   111.56  3.000
 13T  H283  C28  H282  108.18  3.000
 13T  H283  C28  H281  107.72  3.000
 13T  H282  C28  H281  108.22  3.000
 13T  H283  C28  C14   111.97  3.000
 13T  H282  C28  C14   110.95  3.000
 13T  H281  C28  C14   109.67  3.000
 13T  H292  C29  H291  107.41  3.000
 13T  H292  C29  C16   110.92  3.000
 13T  H291  C29  C16   110.75  3.000
 13T  H292  C29  O1    108.64  3.000
 13T  H291  C29  O1    110.73  3.000
 13T  C16   C29  O1    108.39  3.000
 13T  H303  C30  H302  107.74  3.000
 13T  H303  C30  H301  107.37  3.000
 13T  H302  C30  H301  107.54  3.000
 13T  H303  C30  C18   110.74  3.000
 13T  H302  C30  C18   111.35  3.000
 13T  H301  C30  C18   111.89  3.000
 13T  H313  C31  H312  107.93  3.000
 13T  H313  C31  H311  107.80  3.000
 13T  H312  C31  H311  107.94  3.000
 13T  H313  C31  C20   110.68  3.000
 13T  H312  C31  C20   111.13  3.000
 13T  H311  C31  C20   111.22  3.000
 13T  H323  C32  H322  108.33  3.000
 13T  H323  C32  H321  107.82  3.000
 13T  H322  C32  H321  108.78  3.000
 13T  H323  C32  O4    112.84  3.000
 13T  H322  C32  O4    111.34  3.000
 13T  H321  C32  O4    107.60  3.000
 13T  C19   O11  C18    62.08  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
 13T  Var_01  C10   C9   C8   C7    178.87   0.0  0
 13T  Var_02  C16   C29  O1   C1    165.19  30.0  1
 13T  Var_03  C13   C12  C11  C10   166.35  30.0  1
 13T  Var_04  C14   C13  C12  C11  -179.07  30.0  1
 13T  Var_05  O11   C19  C18  C17  -101.83  30.0  1
 13T  Var_06  C20   C19  O11  C18   115.49  30.0  1
 13T  Var_07  C30   C18  O11  C19  -113.99  30.0  1
 13T  Var_08  H261  C26  C8   C7    -42.39  30.0  3
 13T  Var_09  H301  C30  C18  C19   -37.08  30.0  3
 13T  Var_10  H321  C32  O4   C3   -179.73  30.0  3
 13T  Var_11  C23   C22  C21  C20     0.40   0.0  2
 13T  Var_12  H231  C23  C22  C21     4.95  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
 13T  chir_01  C2   O3   C1   C3   negativ
 13T  chir_02  C3   O4   C2   C4   positiv
 13T  chir_03  C4   C3   C5   C24  negativ
 13T  chir_04  C6   C25  C7   C5   positiv
 13T  chir_05  C7   O6   C6   C8   positiv
 13T  chir_06  C10  C11  C27  C9   negativ
 13T  chir_07  C14  C28  C15  C13  negativ
 13T  chir_08  C16  C17  C29  C15  negativ
 13T  chir_09  C17  O10  C16  C18  negativ
 13T  chir_12  C20  C19  C31  C21  negativ
 13T  chir_13  C18  C19  O11  C30  both
 13T  chir_14  C19  O11  C18  C20  both

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
 13T  plan-1  C20  0.020
 13T  plan-1  C21  0.020
 13T  plan-1  C22  0.020
 13T  plan-1  C23  0.020
 13T  plan-1  H21  0.020
 13T  plan-1  H22  0.020
 13T  plan-2  O5   0.020
 13T  plan-2  C4   0.020
 13T  plan-2  C5   0.020
 13T  plan-2  C6   0.020
 13T  plan-3  O7   0.020
 13T  plan-3  C10  0.020
 13T  plan-3  C11  0.020
 13T  plan-3  C12  0.020
 13T  plan-4  O9   0.020
 13T  plan-4  C14  0.020
 13T  plan-4  C15  0.020
 13T  plan-4  C16  0.020
 13T  plan-5  O1   0.020
 13T  plan-5  O2   0.020
 13T  plan-5  C1   0.020
 13T  plan-5  C2   0.020
 13T  plan-6  C7   0.020
 13T  plan-6  C8   0.020
 13T  plan-6  C9   0.020
 13T  plan-6  C10  0.020
 13T  plan-6  C26  0.020
 13T  plan-6  H9   0.020

