# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Oct  1 16:06:04 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: 5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](=O)(OC(=O)CCCC[C@@H]4SC[C@@H]5N[C@@H](O)N[C@H]45)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
#
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
 F5D  F5D  "5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine"  ligand  78  46  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F5D
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
 F5D  C10  C  CR56  0   0.022  18.2676  -1.9110  33.4343
 F5D  C13  C  CH1   0  -0.024  14.6090   2.4317  33.3019
 F5D  C21  C  CH2   0  -0.561  12.8115  -1.9733  31.5766
 F5D  C22  C  CH2   0  -0.438  13.8018  -2.2116  32.7201
 F5D  C24  C  CH2   0  -0.448  14.6554  -3.9041  34.3941
 F5D  C28  C  CR15  0  -0.075  15.7211  -7.6072  34.5972
 F5D  C02  C  CR6   0   0.448  18.9881  -2.9957  33.9531
 F5D  C04  C  CR16  0   0.041  18.0183  -2.5555  35.9898
 F5D  C06  C  CR56  0   0.492  17.4683  -1.2199  34.3362
 F5D  C08  C  CR15  0   0.103  17.4087  -0.3203  32.3417
 F5D  C11  C  CH1   0   0.220  16.0643   0.8338  34.1378
 F5D  C14  C  CH2   0  -0.210  14.7430   3.0462  31.9270
 F5D  C19  C  C     0   0.631  12.8178  -0.5789  31.0414
 F5D  C23  C  CH2   0  -0.422  13.7104  -3.6454  33.2240
 F5D  C25  C  CH1   0  -0.377  14.6258  -5.3499  34.8594
 F5D  C27  C  CH2   0  -0.574  15.5036  -7.3907  36.0948
 F5D  C30  C  CR15  0   0.327  17.4549  -6.3590  33.5816
 F5D  C33  C  CR15  0  -0.089  15.1168  -6.3988  33.8302
 F5D  C43  C  CH1   0  -0.057  15.5292   3.1201  34.3229
 F5D  C45  C  CH1   0  -0.000  16.7453   2.1914  34.2806
 F5D  N01  N  NH2   0  -0.842  19.8011  -3.7694  33.1936
 F5D  N03  N  N     0  -0.465  18.8389  -3.2918  35.2437
 F5D  N05  N  N     0  -0.444  17.3054  -1.5048  35.6229
 F5D  N07  N  NR5   0  -0.546  16.9178  -0.1990  33.6155
 F5D  N09  N  N     0  -0.447  18.2091  -1.3332  32.1922
 F5D  N29  N  NR15  0  -0.633  17.1206  -7.6123  34.2005
 F5D  N32  N  NR15  0  -0.638  16.2020  -5.9951  32.9647
 F5D  O12  O  O2    0  -0.501  14.9960   1.0568  33.2567
 F5D  O15  O  O2    0  -0.583  13.9339   2.3208  30.9845
 F5D  O17  O  O     0  -0.633  15.9395   1.2197  29.7154
 F5D  O18  O  O2    0  -0.554  14.0372  -0.2286  30.5593
 F5D  O20  O  O     0  -0.428  11.8785   0.1672  31.0088
 F5D  O31  O  OH1   0  -0.678  18.4671  -6.5458  32.6376
 F5D  O34  O  O2    0  -0.687  13.5241   1.3783  28.7405
 F5D  O36  O  O     0  -0.644  14.4821   3.5002  27.5604
 F5D  O37  O  OH1   0  -0.710  12.4786   2.0256  26.6846
 F5D  O38  O  O2    0  -0.688  12.2431   3.5590  28.7363
 F5D  O40  O  O     0  -0.663  10.4230   4.1046  30.4031
 F5D  O41  O  OH1   0  -0.757  10.5043   1.7465  29.2264
 F5D  O42  O  OH1   0  -0.721   9.8375   3.6245  27.8939
 F5D  O44  O  OH1   0  -0.658  15.0074   3.0925  35.6211
 F5D  O46  O  OH1   0  -0.647  17.5745   2.1884  35.3951
 F5D  P16  P  P     0   1.529  14.5036   1.2228  30.0091
 F5D  P35  P  P     0   1.497  13.2802   2.7166  27.8554
 F5D  P39  P  P     0   1.455  10.6855   3.3124  29.1951
 F5D  S26  S  S2    0  -0.022  15.6347  -5.6036  36.3572
 F5D  H1   H  HCH1  0   0.276  13.5628   2.4921  33.6197
 F5D  H2   H  HCH2  0   0.290  13.0456  -2.6483  30.7470
 F5D  H3   H  HCH2  0   0.279  11.7956  -2.1965  31.9020
 F5D  H4   H  HCH2  0   0.245  14.8210  -2.0135  32.3825
 F5D  H5   H  HCH2  0   0.242  13.5950  -1.5154  33.5361
 F5D  H6   H  HCH2  0   0.229  15.6765  -3.6152  34.1266
 F5D  H7   H  HCH2  0   0.251  14.3729  -3.2540  35.2264
 F5D  H8   H  HCR5  0   0.252  15.2392  -8.5458  34.3058
 F5D  H9   H  HCR6  0   0.255  17.9344  -2.8545  37.0285
 F5D  H10  H  HCR5  0   0.304  17.1298   0.3671  31.5575
 F5D  H11  H  HCH1  0   0.265  15.7176   0.4797  35.1154
 F5D  H12  H  HCH2  0   0.283  14.3544   4.0635  31.9362
 F5D  H13  H  HCH2  0   0.262  15.7817   3.0767  31.5915
 F5D  H14  H  HCH2  0   0.233  12.6847  -3.8661  33.5347
 F5D  H15  H  HCH2  0   0.233  13.9294  -4.3250  32.3946
 F5D  H16  H  HCH1  0   0.270  13.5955  -5.6104  35.1249
 F5D  H18  H  HCH2  0   0.268  14.5090  -7.7305  36.3918
 F5D  H19  H  HCH2  0   0.283  16.2351  -7.9224  36.7040
 F5D  H20  H  HCR5  0   0.175  17.7971  -5.6093  34.3122
 F5D  H21  H  HCR5  0   0.257  14.2537  -6.7037  33.2312
 F5D  H23  H  HCH1  0   0.261  15.7807   4.1413  34.0073
 F5D  H24  H  HCH1  0   0.251  17.3034   2.4010  33.3568
 F5D  H25  H  HNH2  0   0.403  20.5074  -4.2935  33.6887
 F5D  H26  H  HNH2  0   0.406  20.1072  -3.3899  32.3110
 F5D  H27  H  HNR5  0   0.357  17.7410  -7.8372  34.9666
 F5D  H29  H  HNR5  0   0.362  16.1722  -5.0224  32.6917
 F5D  H31  H  HOH1  0   0.450  18.9615  -5.7164  32.5857
 F5D  H32  H  HOH1  0   0.517  12.3247   2.5832  25.9065
 F5D  H33  H  HOH1  0   0.512  10.9607   1.2666  29.9486
 F5D  H34  H  HOH1  0   0.507   9.5385   4.5417  27.8202
 F5D  H35  H  HOH1  0   0.459  14.2148   3.6384  35.6477
 F5D  H36  H  HOH1  0   0.464  18.1457   2.9624  35.3637

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
 F5D  C10  C02  aromatic  1.402  0.020  1.402
 F5D  C10  C06  aromatic  1.389  0.020  1.389
 F5D  C10  N09  aromatic  1.371  0.020  1.371
 F5D  C13  C14  single    1.512  0.020  1.512
 F5D  C13  C43  single    1.537  0.020  1.537
 F5D  C13  O12  single    1.429  0.020  1.429
 F5D  C21  C22  single    1.531  0.020  1.531
 F5D  C21  C19  single    1.494  0.020  1.494
 F5D  C22  C23  single    1.522  0.020  1.522
 F5D  C24  C23  single    1.526  0.020  1.526
 F5D  C24  C25  single    1.519  0.020  1.519
 F5D  C28  C27  single    1.529  0.020  1.529
 F5D  C28  C33  single    1.554  0.020  1.554
 F5D  C28  N29  single    1.455  0.020  1.455
 F5D  C02  N01  single    1.355  0.020  1.355
 F5D  C02  N03  aromatic  1.333  0.020  1.333
 F5D  C04  N03  aromatic  1.331  0.020  1.331
 F5D  C04  N05  aromatic  1.322  0.020  1.322
 F5D  C06  N05  aromatic  1.328  0.020  1.328
 F5D  C06  N07  aromatic  1.366  0.020  1.366
 F5D  C08  N07  aromatic  1.371  0.020  1.371
 F5D  C08  N09  aromatic  1.300  0.020  1.300
 F5D  C11  C45  single    1.526  0.020  1.526
 F5D  C11  N07  single    1.438  0.020  1.438
 F5D  C11  O12  single    1.403  0.020  1.403
 F5D  C14  O15  single    1.438  0.020  1.438
 F5D  C19  O18  single    1.357  0.020  1.357
 F5D  C19  O20  double    1.200  0.020  1.200
 F5D  C25  S26  single    1.824  0.020  1.824
 F5D  C27  S26  single    1.811  0.020  1.811
 F5D  C30  N29  single    1.437  0.020  1.437
 F5D  C30  N32  single    1.443  0.020  1.443
 F5D  C30  O31  single    1.397  0.020  1.397
 F5D  C33  N32  single    1.446  0.020  1.446
 F5D  C43  C45  single    1.531  0.020  1.531
 F5D  C43  O44  single    1.399  0.020  1.399
 F5D  C45  O46  single    1.389  0.020  1.389
 F5D  O15  P16  single    1.575  0.020  1.575
 F5D  O17  P16  double    1.466  0.020  1.466
 F5D  O18  P16  single    1.621  0.020  1.621
 F5D  O34  P16  single    1.610  0.020  1.610
 F5D  O34  P35  single    1.623  0.020  1.623
 F5D  O36  P35  double    1.465  0.020  1.465
 F5D  O37  P35  single    1.578  0.020  1.578
 F5D  O38  P35  single    1.600  0.020  1.600
 F5D  O38  P39  single    1.642  0.020  1.642
 F5D  O40  P39  double    1.468  0.020  1.468
 F5D  O41  P39  single    1.577  0.020  1.577
 F5D  O42  P39  single    1.584  0.020  1.584
 F5D  C13  H1   single    0.970  0.020  1.090
 F5D  C21  H2   single    0.970  0.020  1.090
 F5D  C21  H3   single    0.970  0.020  1.090
 F5D  C22  H4   single    0.970  0.020  1.090
 F5D  C22  H5   single    0.970  0.020  1.090
 F5D  C24  H6   single    0.970  0.020  1.090
 F5D  C24  H7   single    0.970  0.020  1.090
 F5D  C28  H8   single    0.970  0.020  1.090
 F5D  C04  H9   single    0.930  0.020  1.080
 F5D  C08  H10  single    0.930  0.020  1.080
 F5D  C11  H11  single    0.970  0.020  1.090
 F5D  C14  H12  single    0.970  0.020  1.090
 F5D  C14  H13  single    0.970  0.020  1.090
 F5D  C23  H14  single    0.970  0.020  1.090
 F5D  C23  H15  single    0.970  0.020  1.090
 F5D  C25  H16  single    0.970  0.020  1.090
 F5D  C27  H18  single    0.970  0.020  1.090
 F5D  C27  H19  single    0.970  0.020  1.090
 F5D  C30  H20  single    0.970  0.020  1.090
 F5D  C33  H21  single    0.970  0.020  1.090
 F5D  C43  H23  single    0.970  0.020  1.090
 F5D  C45  H24  single    0.970  0.020  1.090
 F5D  N01  H25  single    0.890  0.020  1.040
 F5D  N01  H26  single    0.890  0.020  1.040
 F5D  N29  H27  single    0.890  0.020  1.040
 F5D  N32  H29  single    0.890  0.020  1.040
 F5D  O31  H31  single    0.850  0.020  0.980
 F5D  O37  H32  single    0.850  0.020  0.980
 F5D  O41  H33  single    0.850  0.020  0.980
 F5D  O42  H34  single    0.850  0.020  0.980
 F5D  O44  H35  single    0.850  0.020  0.980
 F5D  O46  H36  single    0.850  0.020  0.980
 F5D  C33  C25  single    1.549  0.020  1.549

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
 F5D  N09  C10  C06  110.72  3.000
 F5D  N09  C10  C02  133.10  3.000
 F5D  C06  C10  C02  116.13  3.000
 F5D  H1   C13  O12  108.72  3.000
 F5D  H1   C13  C43  110.76  3.000
 F5D  O12  C13  C43  106.84  3.000
 F5D  H1   C13  C14  109.04  3.000
 F5D  O12  C13  C14  109.77  3.000
 F5D  C43  C13  C14  111.65  3.000
 F5D  H3   C21  H2   107.42  3.000
 F5D  H3   C21  C19  107.59  3.000
 F5D  H2   C21  C19  107.65  3.000
 F5D  H3   C21  C22  110.36  3.000
 F5D  H2   C21  C22  109.36  3.000
 F5D  C19  C21  C22  114.21  3.000
 F5D  H5   C22  H4   106.98  3.000
 F5D  H5   C22  C23  109.98  3.000
 F5D  H4   C22  C23  109.23  3.000
 F5D  H5   C22  C21  109.64  3.000
 F5D  H4   C22  C21  110.15  3.000
 F5D  C23  C22  C21  110.78  3.000
 F5D  H7   C24  H6   105.68  3.000
 F5D  H7   C24  C25  109.13  3.000
 F5D  H6   C24  C25  110.14  3.000
 F5D  H7   C24  C23  108.84  3.000
 F5D  H6   C24  C23  110.22  3.000
 F5D  C25  C24  C23  112.59  3.000
 F5D  H8   C28  N29  110.36  3.000
 F5D  H8   C28  C33  111.36  3.000
 F5D  N29  C28  C33  104.02  3.000
 F5D  H8   C28  C27  108.64  3.000
 F5D  N29  C28  C27  113.86  3.000
 F5D  C33  C28  C27  108.55  3.000
 F5D  N03  C02  N01  118.89  3.000
 F5D  N03  C02  C10  118.22  3.000
 F5D  N01  C02  C10  122.87  3.000
 F5D  H9   C04  N05  116.32  3.000
 F5D  H9   C04  N03  115.60  3.000
 F5D  N05  C04  N03  128.07  3.000
 F5D  N07  C06  N05  128.49  3.000
 F5D  N07  C06  C10  105.15  3.000
 F5D  N05  C06  C10  126.36  3.000
 F5D  H10  C08  N09  124.88  3.000
 F5D  H10  C08  N07  121.76  3.000
 F5D  N09  C08  N07  113.36  3.000
 F5D  H11  C11  O12  111.76  3.000
 F5D  H11  C11  N07  106.24  3.000
 F5D  O12  C11  N07  109.76  3.000
 F5D  H11  C11  C45  110.19  3.000
 F5D  O12  C11  C45  104.91  3.000
 F5D  N07  C11  C45  114.10  3.000
 F5D  H13  C14  H12  108.42  3.000
 F5D  H13  C14  O15  110.35  3.000
 F5D  H12  C14  O15  106.02  3.000
 F5D  H13  C14  C13  112.02  3.000
 F5D  H12  C14  C13  109.90  3.000
 F5D  O15  C14  C13  109.94  3.000
 F5D  O20  C19  O18  122.22  3.000
 F5D  O20  C19  C21  125.94  3.000
 F5D  O18  C19  C21  111.84  3.000
 F5D  H15  C23  H14  106.12  3.000
 F5D  H15  C23  C24  110.60  3.000
 F5D  H14  C23  C24  109.18  3.000
 F5D  H15  C23  C22  108.78  3.000
 F5D  H14  C23  C22  109.89  3.000
 F5D  C24  C23  C22  112.10  3.000
 F5D  H16  C25  S26  106.75  3.000
 F5D  H16  C25  C33  107.34  3.000
 F5D  S26  C25  C33  106.03  3.000
 F5D  C33  C25  C24  115.76  3.000
 F5D  H16  C25  C24  108.60  3.000
 F5D  S26  C25  C24  111.91  3.000
 F5D  H19  C27  H18  107.89  3.000
 F5D  H19  C27  S26  110.59  3.000
 F5D  H18  C27  S26  109.49  3.000
 F5D  H19  C27  C28  112.51  3.000
 F5D  H18  C27  C28  110.60  3.000
 F5D  S26  C27  C28  105.75  3.000
 F5D  H20  C30  O31  108.31  3.000
 F5D  H20  C30  N32  112.44  3.000
 F5D  O31  C30  N32  111.96  3.000
 F5D  H20  C30  N29  112.35  3.000
 F5D  O31  C30  N29  110.06  3.000
 F5D  N32  C30  N29  101.66  3.000
 F5D  H21  C33  N32  110.02  3.000
 F5D  H21  C33  C25  107.60  3.000
 F5D  N32  C33  C25  116.52  3.000
 F5D  C25  C33  C28  108.78  3.000
 F5D  H21  C33  C28  111.12  3.000
 F5D  N32  C33  C28  102.76  3.000
 F5D  H23  C43  O44  111.74  3.000
 F5D  H23  C43  C45  111.98  3.000
 F5D  O44  C43  C45  108.05  3.000
 F5D  H23  C43  C13  111.27  3.000
 F5D  O44  C43  C13  112.59  3.000
 F5D  C45  C43  C13  100.70  3.000
 F5D  H24  C45  O46  111.81  3.000
 F5D  H24  C45  C43  108.11  3.000
 F5D  O46  C45  C43  116.96  3.000
 F5D  H24  C45  C11  108.51  3.000
 F5D  O46  C45  C11  109.85  3.000
 F5D  C43  C45  C11  100.82  3.000
 F5D  H26  N01  H25  114.35  3.000
 F5D  H26  N01  C02  117.25  3.000
 F5D  H25  N01  C02  116.20  3.000
 F5D  C04  N03  C02  119.27  3.000
 F5D  C06  N05  C04  111.92  3.000
 F5D  C11  N07  C08  127.86  3.000
 F5D  C11  N07  C06  125.77  3.000
 F5D  C08  N07  C06  106.26  3.000
 F5D  C08  N09  C10  104.51  3.000
 F5D  H27  N29  C30  112.18  3.000
 F5D  H27  N29  C28  112.61  3.000
 F5D  C30  N29  C28  109.76  3.000
 F5D  H29  N32  C33  114.10  3.000
 F5D  H29  N32  C30  112.56  3.000
 F5D  C33  N32  C30  108.99  3.000
 F5D  C11  O12  C13  109.84  3.000
 F5D  P16  O15  C14  123.63  3.000
 F5D  P16  O18  C19  127.61  3.000
 F5D  H31  O31  C30  106.99  3.000
 F5D  P35  O34  P16  126.92  3.000
 F5D  H32  O37  P35  115.10  3.000
 F5D  P39  O38  P35  133.57  3.000
 F5D  H33  O41  P39  116.58  3.000
 F5D  H34  O42  P39  114.50  3.000
 F5D  H35  O44  C43  108.74  3.000
 F5D  H36  O46  C45  109.04  3.000
 F5D  O34  P16  O18  100.30  3.000
 F5D  O34  P16  O17  115.99  3.000
 F5D  O18  P16  O17  110.37  3.000
 F5D  O34  P16  O15  101.57  3.000
 F5D  O18  P16  O15  108.06  3.000
 F5D  O17  P16  O15  118.68  3.000
 F5D  O38  P35  O37  108.04  3.000
 F5D  O38  P35  O36  111.16  3.000
 F5D  O37  P35  O36  120.10  3.000
 F5D  O38  P35  O34  103.37  3.000
 F5D  O37  P35  O34   96.89  3.000
 F5D  O36  P35  O34  115.32  3.000
 F5D  O42  P39  O41   98.65  3.000
 F5D  O42  P39  O40  118.28  3.000
 F5D  O41  P39  O40  119.94  3.000
 F5D  O42  P39  O38  104.39  3.000
 F5D  O41  P39  O38  105.29  3.000
 F5D  O40  P39  O38  108.56  3.000
 F5D  C27  S26  C25   88.75  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
 F5D  CONST_01  C04  N03  C02  C10     0.00   0.0  0
 F5D  CONST_02  C04  N05  C06  C10     0.00   0.0  0
 F5D  CONST_03  C08  N07  C06  C10     0.00   0.0  0
 F5D  CONST_04  N07  C08  N09  C10     0.00   0.0  0
 F5D  CONST_05  N05  C06  C10  C02     0.00   0.0  0
 F5D  CONST_06  N07  C06  C10  C02   180.00   0.0  0
 F5D  CONST_07  C08  N09  C10  C02   180.00   0.0  0
 F5D  CONST_08  N05  C04  N03  C02     0.00   0.0  0
 F5D  CONST_09  N07  C06  N05  C04   180.00   0.0  0
 F5D  CONST_10  N03  C02  C10  C06     0.00   0.0  0
 F5D  CONST_11  C08  N09  C10  C06     0.00   0.0  0
 F5D  CONST_12  N03  C04  N05  C06     0.00   0.0  0
 F5D  CONST_13  N09  C08  N07  C06     0.00   0.0  0
 F5D  CONST_14  N05  C06  N07  C08   180.00   0.0  0
 F5D  CONST_15  N09  C10  C02  N03   180.00   0.0  0
 F5D  CONST_16  N09  C10  C06  N05   180.00   0.0  0
 F5D  CONST_17  N09  C10  C06  N07     0.00   0.0  0
 F5D  CONST_18  C11  N07  C06  C10   180.00   0.0  0
 F5D  CONST_19  N05  C06  N07  C11     0.00   0.0  0
 F5D  CONST_20  N09  C08  N07  C11   180.00   0.0  0
 F5D  CONST_21  N01  C02  N03  C04   180.00   0.0  0
 F5D  CONST_22  N01  C02  C10  C06   180.00   0.0  0
 F5D  CONST_23  N09  C10  C02  N01     0.00   0.0  0
 F5D  CONST_24  H10  C08  N09  C10   180.00   0.0  0
 F5D  CONST_25  H9   C04  N03  C02   180.00   0.0  0
 F5D  CONST_26  H9   C04  N05  C06   180.00   0.0  0
 F5D  CONST_27  H10  C08  N07  C06   180.00   0.0  0
 F5D  CONST_28  H10  C08  N07  C11     0.00   0.0  0
 F5D  Var_01    C25  S26  C27  C28    43.30  30.0  1
 F5D  Var_02    H18  C27  S26  C25   -75.88  30.0  1
 F5D  Var_03    H19  C27  S26  C25   165.37  30.0  1
 F5D  Var_04    P16  O15  C14  C13   -99.04  30.0  3
 F5D  Var_05    C25  C24  C23  C22  -177.04  30.0  1
 F5D  Var_06    H14  C23  C24  C25    60.95  30.0  3
 F5D  Var_07    H15  C23  C24  C25   -55.45  30.0  3
 F5D  Var_08    C24  C23  C22  C21  -178.24  30.0  3
 F5D  Var_09    P16  O18  C19  C21  -174.43  30.0  3
 F5D  Var_10    O18  C19  C21  C22    59.62  30.0  3
 F5D  Var_11    O20  C19  C21  C22  -121.20  30.0  3
 F5D  Var_12    O17  P16  O15  C14   -20.46  30.0  3
 F5D  Var_13    O18  P16  O15  C14   106.09  30.0  3
 F5D  Var_14    O34  P16  O15  C14  -148.91  30.0  3
 F5D  Var_15    C23  C22  C21  C19   178.83  30.0  3
 F5D  Var_16    O15  P16  O18  C19    42.63  30.0  3
 F5D  Var_17    O17  P16  O18  C19   173.89  30.0  3
 F5D  Var_18    O34  P16  O18  C19   -63.24  30.0  3
 F5D  Var_19    P35  O34  P16  O15    58.27  30.0  2
 F5D  Var_20    P35  O34  P16  O17   -71.87  30.0  2
 F5D  Var_21    P35  O34  P16  O18   169.30  30.0  2
 F5D  Var_22    P16  O18  C19  O20     6.36  30.0  3
 F5D  Var_23    P39  O38  P35  O34   -65.43  30.0  1
 F5D  Var_24    P16  O34  P35  O36    40.97  30.0  1
 F5D  Var_25    P39  O38  P35  O36   170.28  30.0  1
 F5D  Var_26    P16  O34  P35  O37   168.99  30.0  1
 F5D  Var_27    P39  O38  P35  O37    36.52  30.0  1
 F5D  Var_28    P16  O34  P35  O38   -80.56  30.0  1
 F5D  Var_29    P35  O38  P39  O40   157.24  30.0  3
 F5D  Var_30    P35  O38  P39  O41    27.63  30.0  3
 F5D  Var_31    P35  O38  P39  O42   -75.74  30.0  3
 F5D  Var_32    H14  C23  C22  C21   -56.64  30.0  3
 F5D  Var_33    H15  C23  C22  C21    59.14  30.0  3
 F5D  Var_34    H6   C24  C23  C22   -53.63  30.0  1
 F5D  Var_35    H7   C24  C23  C22    61.83  30.0  1
 F5D  Var_36    H4   C22  C23  C24    60.25  30.0  1
 F5D  Var_37    H5   C22  C23  C24   -56.87  30.0  1
 F5D  Var_38    H4   C22  C21  C19   -60.21  30.0  3
 F5D  Var_39    H5   C22  C21  C19    57.27  30.0  3
 F5D  Var_40    H2   C21  C22  C23   -60.47  30.0  2
 F5D  Var_41    H3   C21  C22  C23    57.48  30.0  2
 F5D  Var_42    H2   C21  C19  O18   -62.02  30.0  2
 F5D  Var_43    H3   C21  C19  O18  -177.51  30.0  2
 F5D  Var_44    H2   C21  C19  O20   117.16  30.0  2
 F5D  Var_45    H3   C21  C19  O20     1.67  30.0  2
 F5D  Var_46    H12  C14  O15  P16   142.22  30.0  1
 F5D  Var_47    H13  C14  O15  P16    25.02  30.0  1

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
 F5D  chir_01  C13  C14  C43  O12  positiv
 F5D  chir_02  C28  C27  C33  N29  negativ
 F5D  chir_03  C11  C45  N07  O12  positiv
 F5D  chir_04  C25  C24  S26  C33  positiv
 F5D  chir_05  C30  O31  N29  N32  positiv
 F5D  chir_06  C33  N32  C25  C28  positiv
 F5D  chir_07  C43  C13  C45  O44  positiv
 F5D  chir_08  C45  O46  C43  C11  positiv
 F5D  chir_09  P16  O17  O18  O34  both
 F5D  chir_10  P35  O37  O36  O34  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
 F5D  plan-1  C10  0.020
 F5D  plan-1  C02  0.020
 F5D  plan-1  C04  0.020
 F5D  plan-1  C06  0.020
 F5D  plan-1  C08  0.020
 F5D  plan-1  C11  0.020
 F5D  plan-1  N01  0.020
 F5D  plan-1  N03  0.020
 F5D  plan-1  N05  0.020
 F5D  plan-1  N07  0.020
 F5D  plan-1  N09  0.020
 F5D  plan-1  H9   0.020
 F5D  plan-1  H10  0.020
 F5D  plan-2  C02  0.020
 F5D  plan-2  N01  0.020
 F5D  plan-2  H25  0.020
 F5D  plan-2  H26  0.020
 F5D  plan-3  C21  0.020
 F5D  plan-3  C19  0.020
 F5D  plan-3  O18  0.020
 F5D  plan-3  O20  0.020

