# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 08:51:25 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27
#
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
 9TP  9TP  '(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside'  ligand  78  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TP
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
 9TP  C1   C  CR6   0   0.306  -1.6157  -3.7672  -0.6463
 9TP  C2   C  CR6   0   0.314  -2.8598  -3.5948  -1.2373
 9TP  C3   C  CR16  0  -0.376  -3.4167  -2.3559  -1.3852
 9TP  C4   C  CR6   0   0.106  -2.6880  -1.2419  -0.9274
 9TP  C5   C  CR6   0   0.078  -1.4388  -1.4149  -0.3349
 9TP  C6   C  CR16  0  -0.397  -0.8878  -2.7049  -0.1918
 9TP  C7   C  CH1   0  -0.385  -3.3595   0.1125  -1.0700
 9TP  C8   C  CR15  0  -0.455  -2.2751   1.1782  -0.9773
 9TP  C9   C  CR15  0  -0.336  -1.4082   0.9981   0.2502
 9TP  C10  C  CH1   0  -0.066  -0.5729  -0.2579   0.1292
 9TP  O11  O  O2    0  -0.486  -1.3027  -5.0832  -0.6292
 9TP  C12  C  CH2   0   0.072  -2.4189  -5.7784  -1.1713
 9TP  O13  O  O2    0  -0.485  -3.3534  -4.7974  -1.6070
 9TP  C14  C  CR5   0   0.614  -2.6463   2.6349  -0.9002
 9TP  O15  O  O     0  -0.449  -1.7543   3.2665  -0.1299
 9TP  C16  C  CH2   0  -0.146  -0.7380   2.3583   0.3461
 9TP  C17  C  CR6   0   0.164  -4.4832   0.2873  -0.0644
 9TP  C18  C  CR16  0  -0.449  -5.5981   1.0359  -0.4223
 9TP  C19  C  CR6   0   0.326  -6.6329   1.2226   0.4856
 9TP  C20  C  CR6   0   0.169  -6.5684   0.6616   1.7621
 9TP  C21  C  CR6   0   0.337  -5.4533  -0.0985   2.1160
 9TP  C22  C  CR16  0  -0.462  -4.4219  -0.2870   1.2011
 9TP  O23  O  O     0  -0.422  -3.5407   3.2245  -1.4409
 9TP  O24  O  O2    0  -0.469  -5.4774  -0.6119   3.3624
 9TP  C25  C  CH3   0  -0.438  -4.3537  -1.3427   3.8061
 9TP  O26  O  OH1   0  -0.626  -7.5562   0.8166   2.6701
 9TP  O27  O  O2    0  -0.492  -7.7595   1.9284   0.2424
 9TP  C28  C  CH3   0  -0.432  -7.8868   2.5945  -0.9977
 9TP  O29  O  O2    0  -0.504   0.4712  -0.0929  -0.8267
 9TP  C30  C  CH1   0   0.290   1.7685  -0.2417  -0.3878
 9TP  O31  O  O2    0  -0.491   2.2529   1.0200   0.0111
 9TP  C32  C  CH1   0   0.005   3.5796   0.9330   0.4644
 9TP  C33  C  CH1   0   0.007   4.5004   0.4835  -0.6665
 9TP  C34  C  CH1   0  -0.002   4.0807  -0.8838  -1.1603
 9TP  C35  C  CH1   0  -0.033   2.6007  -0.8074  -1.5423
 9TP  C36  C  CH2   0  -0.221   4.0589   2.2888   0.9524
 9TP  O37  O  O2    0  -0.486   5.4279   2.1844   1.3011
 9TP  C38  C  CH1   0   0.268   6.2289   1.7344   0.2445
 9TP  O39  O  O2    0  -0.494   5.8286   0.4621  -0.1888
 9TP  C40  C  CR5   0  -0.219   7.6301   1.6437   0.7290
 9TP  S1   S  S2    0   0.232   8.0375   0.5803   2.0175
 9TP  C42  C  CR15  0  -0.464   9.6819   1.0561   1.9589
 9TP  C43  C  CR15  0  -0.180   9.9046   1.9890   0.9930
 9TP  C44  C  CR15  0  -0.231   8.7194   2.3273   0.2837
 9TP  O45  O  OH1   0  -0.663   4.8853  -1.2415  -2.2511
 9TP  O46  O  OH1   0  -0.664   2.1822  -2.1078  -1.8655
 9TP  H1   H  HCR6  0   0.269  -4.3899  -2.2245  -1.8417
 9TP  H2   H  HCR6  0   0.268   0.0798  -2.8502   0.2724
 9TP  H3   H  HCH1  0   0.284  -3.8035   0.1625  -2.0685
 9TP  H4   H  HCR5  0   0.319  -1.6438   1.0893  -1.8744
 9TP  H5   H  HCR5  0   0.288  -2.0559   0.8756   1.1260
 9TP  H6   H  HCH1  0   0.271  -0.1399  -0.5073   1.1048
 9TP  H7   H  HCH2  0   0.243  -2.0993  -6.3860  -2.0198
 9TP  H8   H  HCH2  0   0.239  -2.8744  -6.4069  -0.4013
 9TP  H9   H  HCH2  0   0.261  -0.4682   2.6519   1.3581
 9TP  H10  H  HCH2  0   0.251   0.1343   2.4445  -0.3008
 9TP  H11  H  HCR6  0   0.273  -5.6460   1.4722  -1.4102
 9TP  H12  H  HCR6  0   0.263  -3.5763  -0.9094   1.4616
 9TP  H13  H  HCH3  0   0.225  -4.1841  -2.2441   3.2109
 9TP  H14  H  HCH3  0   0.226  -3.4425  -0.7378   3.7958
 9TP  H15  H  HCH3  0   0.262  -4.5632  -1.6400   4.8307
 9TP  H16  H  HOH1  0   0.471  -8.2617   1.3539   2.2907
 9TP  H17  H  HCH3  0   0.229  -7.0849   3.3213  -1.1513
 9TP  H18  H  HCH3  0   0.230  -7.8953   1.8951  -1.8372
 9TP  H19  H  HCH3  0   0.263  -8.8377   3.1202  -0.9702
 9TP  H20  H  HCH1  0   0.204   1.8237  -0.9362   0.4697
 9TP  H21  H  HCH1  0   0.237   3.6582   0.2115   1.2931
 9TP  H22  H  HCH1  0   0.236   4.4144   1.2045  -1.4971
 9TP  H23  H  HCH1  0   0.222   4.1892  -1.6051  -0.3342
 9TP  H24  H  HCH1  0   0.231   2.5012  -0.1248  -2.4000
 9TP  H25  H  HCH2  0   0.226   3.9091   3.0453   0.1696
 9TP  H26  H  HCH2  0   0.264   3.5210   2.6086   1.8448
 9TP  H27  H  HCH1  0   0.226   6.1710   2.4438  -0.5990
 9TP  H28  H  HCR5  0   0.299  10.3972   0.6230   2.6411
 9TP  H29  H  HCR5  0   0.270  10.8739   2.4221   0.7933
 9TP  H30  H  HCR5  0   0.270   8.6782   3.0476  -0.5213
 9TP  H31  H  HOH1  0   0.455   4.6413  -2.1302  -2.5300
 9TP  H32  H  HOH1  0   0.459   1.3238  -2.0587  -2.2985

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
 9TP  C1   C2   aromatic  1.388  0.020  1.388
 9TP  C1   C6   aromatic  1.366  0.020  1.366
 9TP  C1   O11  single    1.353  0.020  1.353
 9TP  C2   C3   aromatic  1.366  0.020  1.366
 9TP  C2   O13  single    1.351  0.020  1.351
 9TP  C3   C4   aromatic  1.408  0.020  1.408
 9TP  C4   C5   aromatic  1.393  0.020  1.393
 9TP  C4   C7   single    1.518  0.020  1.518
 9TP  C5   C6   aromatic  1.410  0.020  1.410
 9TP  C5   C10  single    1.518  0.020  1.518
 9TP  C7   C8   single    1.523  0.020  1.523
 9TP  C7   C17  single    1.518  0.020  1.518
 9TP  C8   C9   single    1.513  0.020  1.513
 9TP  C8   C14  single    1.505  0.020  1.505
 9TP  C9   C10  single    1.513  0.020  1.513
 9TP  C9   C16  single    1.519  0.020  1.519
 9TP  C10  O29  single    1.425  0.020  1.425
 9TP  O11  C12  single    1.422  0.020  1.422
 9TP  C12  O13  single    1.423  0.020  1.423
 9TP  C14  O15  single    1.337  0.020  1.337
 9TP  C14  O23  double    1.200  0.020  1.200
 9TP  O15  C16  single    1.444  0.020  1.444
 9TP  C17  C18  aromatic  1.390  0.020  1.390
 9TP  C17  C22  aromatic  1.391  0.020  1.391
 9TP  C18  C19  aromatic  1.389  0.020  1.389
 9TP  C19  C20  aromatic  1.396  0.020  1.396
 9TP  C19  O27  single    1.352  0.020  1.352
 9TP  C20  C21  aromatic  1.395  0.020  1.395
 9TP  C20  O26  single    1.351  0.020  1.351
 9TP  C21  C22  aromatic  1.392  0.020  1.392
 9TP  C21  O24  single    1.348  0.020  1.348
 9TP  O24  C25  single    1.412  0.020  1.412
 9TP  O27  C28  single    1.413  0.020  1.413
 9TP  O29  C30  single    1.378  0.020  1.378
 9TP  C30  O31  single    1.409  0.020  1.409
 9TP  C30  C35  single    1.531  0.020  1.531
 9TP  O31  C32  single    1.405  0.020  1.405
 9TP  C32  C33  single    1.526  0.020  1.526
 9TP  C32  C36  single    1.519  0.020  1.519
 9TP  C33  C34  single    1.513  0.020  1.513
 9TP  C33  O39  single    1.412  0.020  1.412
 9TP  C34  C35  single    1.530  0.020  1.530
 9TP  C34  O45  single    1.402  0.020  1.402
 9TP  C35  O46  single    1.404  0.020  1.404
 9TP  C36  O37  single    1.417  0.020  1.417
 9TP  O37  C38  single    1.400  0.020  1.400
 9TP  C38  O39  single    1.402  0.020  1.402
 9TP  C38  C40  single    1.485  0.020  1.485
 9TP  C40  S1   aromatic  1.720  0.020  1.720
 9TP  C40  C44  aromatic  1.361  0.020  1.361
 9TP  S1   C42  aromatic  1.713  0.020  1.713
 9TP  C42  C43  aromatic  1.361  0.020  1.361
 9TP  C43  C44  aromatic  1.422  0.020  1.422
 9TP  C3   H1   single    0.930  0.020  1.080
 9TP  C6   H2   single    0.930  0.020  1.080
 9TP  C7   H3   single    0.970  0.020  1.090
 9TP  C8   H4   single    0.970  0.020  1.090
 9TP  C9   H5   single    0.970  0.020  1.090
 9TP  C10  H6   single    0.970  0.020  1.090
 9TP  C12  H7   single    0.970  0.020  1.090
 9TP  C12  H8   single    0.970  0.020  1.090
 9TP  C16  H9   single    0.970  0.020  1.090
 9TP  C16  H10  single    0.970  0.020  1.090
 9TP  C18  H11  single    0.930  0.020  1.080
 9TP  C22  H12  single    0.930  0.020  1.080
 9TP  C25  H13  single    0.970  0.020  1.090
 9TP  C25  H14  single    0.970  0.020  1.090
 9TP  C25  H15  single    0.970  0.020  1.090
 9TP  O26  H16  single    0.850  0.020  0.980
 9TP  C28  H17  single    0.970  0.020  1.090
 9TP  C28  H18  single    0.970  0.020  1.090
 9TP  C28  H19  single    0.970  0.020  1.090
 9TP  C30  H20  single    0.970  0.020  1.090
 9TP  C32  H21  single    0.970  0.020  1.090
 9TP  C33  H22  single    0.970  0.020  1.090
 9TP  C34  H23  single    0.970  0.020  1.090
 9TP  C35  H24  single    0.970  0.020  1.090
 9TP  C36  H25  single    0.970  0.020  1.090
 9TP  C36  H26  single    0.970  0.020  1.090
 9TP  C38  H27  single    0.970  0.020  1.090
 9TP  C42  H28  single    0.930  0.020  1.080
 9TP  C43  H29  single    0.930  0.020  1.080
 9TP  C44  H30  single    0.930  0.020  1.080
 9TP  O45  H31  single    0.850  0.020  0.980
 9TP  O46  H32  single    0.850  0.020  0.980

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
 9TP  O11  C1   C6   128.99  3.000
 9TP  O11  C1   C2   109.49  3.000
 9TP  C6   C1   C2   121.52  3.000
 9TP  O13  C2   C3   128.93  3.000
 9TP  O13  C2   C1   109.47  3.000
 9TP  C3   C2   C1   121.60  3.000
 9TP  H1   C3   C4   120.41  3.000
 9TP  H1   C3   C2   121.46  3.000
 9TP  C4   C3   C2   118.12  3.000
 9TP  C7   C4   C5   123.17  3.000
 9TP  C7   C4   C3   116.51  3.000
 9TP  C5   C4   C3   120.27  3.000
 9TP  C10  C5   C6   116.32  3.000
 9TP  C10  C5   C4   123.15  3.000
 9TP  C6   C5   C4   120.47  3.000
 9TP  H2   C6   C5   121.03  3.000
 9TP  H2   C6   C1   120.96  3.000
 9TP  C5   C6   C1   118.01  3.000
 9TP  H3   C7   C17  107.39  3.000
 9TP  H3   C7   C8   108.21  3.000
 9TP  C17  C7   C8   113.96  3.000
 9TP  H3   C7   C4   107.82  3.000
 9TP  C17  C7   C4   111.59  3.000
 9TP  C8   C7   C4   107.67  3.000
 9TP  H4   C8   C14  105.15  3.000
 9TP  H4   C8   C9   108.84  3.000
 9TP  C14  C8   C9   102.40  3.000
 9TP  H4   C8   C7   107.60  3.000
 9TP  C14  C8   C7   120.30  3.000
 9TP  C9   C8   C7   111.95  3.000
 9TP  H5   C9   C16  108.07  3.000
 9TP  H5   C9   C10  107.29  3.000
 9TP  C16  C9   C10  120.30  3.000
 9TP  H5   C9   C8   108.84  3.000
 9TP  C16  C9   C8   101.38  3.000
 9TP  C10  C9   C8   110.49  3.000
 9TP  H6   C10  O29  109.50  3.000
 9TP  H6   C10  C9   109.62  3.000
 9TP  O29  C10  C9   111.22  3.000
 9TP  H6   C10  C5   108.91  3.000
 9TP  O29  C10  C5   107.52  3.000
 9TP  C9   C10  C5   110.01  3.000
 9TP  C12  O11  C1   106.80  3.000
 9TP  H8   C12  H7   110.46  3.000
 9TP  H8   C12  O13  109.77  3.000
 9TP  H7   C12  O13  109.76  3.000
 9TP  H8   C12  O11  109.84  3.000
 9TP  H7   C12  O11  109.79  3.000
 9TP  O13  C12  O11  107.16  3.000
 9TP  C12  O13  C2   106.84  3.000
 9TP  O23  C14  O15  121.65  3.000
 9TP  O23  C14  C8   129.51  3.000
 9TP  O15  C14  C8   108.79  3.000
 9TP  C16  O15  C14  111.25  3.000
 9TP  H10  C16  H9   109.43  3.000
 9TP  H10  C16  O15  108.55  3.000
 9TP  H9   C16  O15  108.15  3.000
 9TP  H10  C16  C9   112.74  3.000
 9TP  H9   C16  C9   114.19  3.000
 9TP  O15  C16  C9   103.40  3.000
 9TP  C22  C17  C18  119.47  3.000
 9TP  C22  C17  C7   121.50  3.000
 9TP  C18  C17  C7   119.03  3.000
 9TP  H11  C18  C19  120.66  3.000
 9TP  H11  C18  C17  119.23  3.000
 9TP  C19  C18  C17  120.11  3.000
 9TP  O27  C19  C20  114.39  3.000
 9TP  O27  C19  C18  124.99  3.000
 9TP  C20  C19  C18  120.62  3.000
 9TP  O26  C20  C21  118.46  3.000
 9TP  O26  C20  C19  122.34  3.000
 9TP  C21  C20  C19  119.20  3.000
 9TP  O24  C21  C22  124.71  3.000
 9TP  O24  C21  C20  115.32  3.000
 9TP  C22  C21  C20  119.96  3.000
 9TP  H12  C22  C21  119.93  3.000
 9TP  H12  C22  C17  119.41  3.000
 9TP  C21  C22  C17  120.63  3.000
 9TP  C25  O24  C21  118.26  3.000
 9TP  H15  C25  H14  108.70  3.000
 9TP  H15  C25  H13  108.51  3.000
 9TP  H14  C25  H13  108.76  3.000
 9TP  H15  C25  O24  106.51  3.000
 9TP  H14  C25  O24  111.95  3.000
 9TP  H13  C25  O24  112.27  3.000
 9TP  H16  O26  C20  109.53  3.000
 9TP  C28  O27  C19  118.62  3.000
 9TP  H19  C28  H18  108.80  3.000
 9TP  H19  C28  H17  108.89  3.000
 9TP  H18  C28  H17  108.87  3.000
 9TP  H19  C28  O27  106.53  3.000
 9TP  H18  C28  O27  111.91  3.000
 9TP  H17  C28  O27  111.75  3.000
 9TP  C30  O29  C10  117.63  3.000
 9TP  H20  C30  C35  109.01  3.000
 9TP  H20  C30  O31  109.02  3.000
 9TP  C35  C30  O31  110.94  3.000
 9TP  H20  C30  O29  111.23  3.000
 9TP  C35  C30  O29  108.14  3.000
 9TP  O31  C30  O29  108.50  3.000
 9TP  C32  O31  C30  111.14  3.000
 9TP  H21  C32  C36  108.70  3.000
 9TP  H21  C32  C33  108.75  3.000
 9TP  C36  C32  C33  108.10  3.000
 9TP  H21  C32  O31  110.53  3.000
 9TP  C36  C32  O31  110.27  3.000
 9TP  C33  C32  O31  110.42  3.000
 9TP  H22  C33  O39  109.75  3.000
 9TP  H22  C33  C34  108.86  3.000
 9TP  O39  C33  C34  110.96  3.000
 9TP  H22  C33  C32  108.57  3.000
 9TP  O39  C33  C32  108.74  3.000
 9TP  C34  C33  C32  109.92  3.000
 9TP  H23  C34  O45  111.09  3.000
 9TP  H23  C34  C35  108.37  3.000
 9TP  O45  C34  C35  111.94  3.000
 9TP  H23  C34  C33  108.63  3.000
 9TP  O45  C34  C33  108.98  3.000
 9TP  C35  C34  C33  107.73  3.000
 9TP  H24  C35  O46  111.60  3.000
 9TP  H24  C35  C34  108.23  3.000
 9TP  O46  C35  C34  107.42  3.000
 9TP  H24  C35  C30  108.02  3.000
 9TP  O46  C35  C30  110.72  3.000
 9TP  C34  C35  C30  110.84  3.000
 9TP  H26  C36  H25  108.30  3.000
 9TP  H26  C36  O37  107.27  3.000
 9TP  H25  C36  O37  110.96  3.000
 9TP  H26  C36  C32  111.68  3.000
 9TP  H25  C36  C32  110.05  3.000
 9TP  O37  C36  C32  108.56  3.000
 9TP  C38  O37  C36  113.00  3.000
 9TP  H27  C38  C40  109.75  3.000
 9TP  H27  C38  O39  109.40  3.000
 9TP  C40  C38  O39  108.34  3.000
 9TP  H27  C38  O37  109.88  3.000
 9TP  C40  C38  O37  108.25  3.000
 9TP  O39  C38  O37  111.19  3.000
 9TP  C38  O39  C33  111.06  3.000
 9TP  C44  C40  S1   111.47  3.000
 9TP  C44  C40  C38  128.15  3.000
 9TP  S1   C40  C38  120.37  3.000
 9TP  C42  S1   C40   91.72  3.000
 9TP  H28  C42  C43  127.97  3.000
 9TP  H28  C42  S1   120.21  3.000
 9TP  C43  C42  S1   111.82  3.000
 9TP  H29  C43  C44  124.07  3.000
 9TP  H29  C43  C42  123.55  3.000
 9TP  C44  C43  C42  112.38  3.000
 9TP  H30  C44  C43  124.18  3.000
 9TP  H30  C44  C40  123.21  3.000
 9TP  C43  C44  C40  112.61  3.000
 9TP  H31  O45  C34  108.39  3.000
 9TP  H32  O46  C35  108.79  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
 9TP  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 9TP  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9TP  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 9TP  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 9TP  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 9TP  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 9TP  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 9TP  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 9TP  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 9TP  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 9TP  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 9TP  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 9TP  CONST_13  C43  C42  S1   C40     0.00   0.0  0
 9TP  CONST_14  C42  C43  C44  C40     0.00   0.0  0
 9TP  CONST_15  C43  C44  C40  S1      0.00   0.0  0
 9TP  CONST_16  C44  C43  C42  S1      0.00   0.0  0
 9TP  CONST_17  C44  C40  S1   C42     0.00   0.0  0
 9TP  CONST_18  C19  C18  C17  C7    180.00   0.0  0
 9TP  CONST_19  C21  C22  C17  C7    180.00   0.0  0
 9TP  CONST_20  C42  S1   C40  C38   180.00   0.0  0
 9TP  CONST_21  C43  C44  C40  C38   180.00   0.0  0
 9TP  CONST_22  O27  C19  C18  C17   180.00   0.0  0
 9TP  CONST_23  O24  C21  C22  C17   180.00   0.0  0
 9TP  CONST_24  O26  C20  C19  C18   180.00   0.0  0
 9TP  CONST_25  O24  C21  C20  C19   180.00   0.0  0
 9TP  CONST_26  O27  C19  C20  C21   180.00   0.0  0
 9TP  CONST_27  O26  C20  C21  C22   180.00   0.0  0
 9TP  CONST_28  H1   C3   C2   C1    180.00   0.0  0
 9TP  CONST_29  H2   C6   C1   C2    180.00   0.0  0
 9TP  CONST_30  H11  C18  C17  C7      0.00   0.0  0
 9TP  CONST_31  H12  C22  C17  C7      0.00   0.0  0
 9TP  CONST_32  H30  C44  C40  C38     0.00   0.0  0
 9TP  CONST_33  H28  C42  S1   C40   180.00   0.0  0
 9TP  CONST_34  H29  C43  C44  C40   180.00   0.0  0
 9TP  Var_01    O13  C12  O11  C1      4.68  30.0  1
 9TP  Var_02    O11  C12  O13  C2     -4.78  30.0  1
 9TP  Var_03    O23  C14  O15  C16  -176.82  30.0  1
 9TP  Var_04    H9   C16  O15  C14  -143.94  30.0  1
 9TP  Var_05    H25  C36  O37  C38   -63.90  30.0  1
 9TP  Var_06    H17  C28  O27  C19   -59.28  30.0  3
 9TP  Var_07    H13  C25  O24  C21   -62.88  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
 9TP  chir_01  C7   C4   C8   C17  positiv
 9TP  chir_02  C8   C7   C9   C14  positiv
 9TP  chir_03  C9   C8   C10  C16  negativ
 9TP  chir_04  C10  O29  C9   C5   negativ
 9TP  chir_05  C30  O29  O31  C35  positiv
 9TP  chir_06  C32  O31  C33  C36  negativ
 9TP  chir_07  C33  O39  C34  C32  negativ
 9TP  chir_08  C34  O45  C35  C33  positiv
 9TP  chir_09  C35  O46  C30  C34  negativ
 9TP  chir_10  C38  O39  O37  C40  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
 9TP  plan-1  C38  0.020
 9TP  plan-1  C40  0.020
 9TP  plan-1  S1   0.020
 9TP  plan-1  C42  0.020
 9TP  plan-1  C43  0.020
 9TP  plan-1  C44  0.020
 9TP  plan-1  H28  0.020
 9TP  plan-1  H29  0.020
 9TP  plan-1  H30  0.020
 9TP  plan-2  C7   0.020
 9TP  plan-2  C17  0.020
 9TP  plan-2  C18  0.020
 9TP  plan-2  C19  0.020
 9TP  plan-2  C20  0.020
 9TP  plan-2  C21  0.020
 9TP  plan-2  C22  0.020
 9TP  plan-2  O24  0.020
 9TP  plan-2  O26  0.020
 9TP  plan-2  O27  0.020
 9TP  plan-2  H11  0.020
 9TP  plan-2  H12  0.020
 9TP  plan-3  C1   0.020
 9TP  plan-3  C2   0.020
 9TP  plan-3  C3   0.020
 9TP  plan-3  C4   0.020
 9TP  plan-3  C5   0.020
 9TP  plan-3  C6   0.020
 9TP  plan-3  C7   0.020
 9TP  plan-3  C10  0.020
 9TP  plan-3  O11  0.020
 9TP  plan-3  O13  0.020
 9TP  plan-3  H1   0.020
 9TP  plan-3  H2   0.020
 9TP  plan-4  C8   0.020
 9TP  plan-4  C14  0.020
 9TP  plan-4  O15  0.020
 9TP  plan-4  O23  0.020

