# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 13:15:50 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc4cc(on4)c5sc(Cl)cc5
#
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
 2FN  2FN  N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide  ligand  89  47  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2FN
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
 2FN  C2   C   CR5   0  -0.242    8.0312  -2.2170  -1.2218
 2FN  C4   C   CR15  0  -0.115    8.8320  -1.7296  -0.2365
 2FN  C5   C   CR15  0  -0.189    8.2713  -0.5840   0.3756
 2FN  C6   C   CR5   0  -0.312    7.0638  -0.2282  -0.1597
 2FN  O8   O   O     0  -0.345    6.5336   1.5392   1.3313
 2FN  C7   C   CR5   0   0.497    6.1893   0.8411   0.2434
 2FN  O31  O   O     0  -0.475    0.2073   0.0890   2.0437
 2FN  C21  C   C     0   0.562    0.4598  -0.2255   0.8934
 2FN  C22  C   CH1   0  -0.419    0.8437  -1.6314   0.4580
 2FN  C30  C   CH2   0  -0.437    2.2642  -1.6913  -0.1154
 2FN  C29  C   CH2   0  -0.279    3.3253  -1.6186   0.9685
 2FN  N25  N   NT    0  -0.418    3.1846  -2.6930   1.9385
 2FN  C26  C   CH1   0  -0.040    4.2837  -2.7065   2.9094
 2FN  C28  C   CH3   0  -0.685    4.1337  -3.8450   3.9172
 2FN  C27  C   CH3   0  -0.682    5.6400  -2.8567   2.2212
 2FN  C24  C   CH2   0  -0.288    1.8802  -2.5932   2.5818
 2FN  C23  C   CH2   0  -0.428    0.7377  -2.6596   1.5767
 2FN  C19  C   CR6   0   0.102    0.1080   2.0283   0.0780
 2FN  C14  C   CR6   0   0.398    1.1411   2.9241   0.3634
 2FN  O13  O   O2    0  -0.455    2.3665   2.3776   0.4520
 2FN  C11  C   CR5   0   0.254    4.6754   2.3414   0.6728
 2FN  N9   N   N     0  -0.162    5.5795   2.4717   1.5983
 2FN  C10  C   CR15  0  -0.515    5.0075   1.3087  -0.2349
 2FN  S3   S   S2    0   0.307    6.5939  -1.3009  -1.4292
 2FN  CL1  CL  CL    0  -0.061    8.3281  -3.5708  -2.2107
 2FN  C18  C   CR6   0   0.383   -1.2090   2.4873  -0.0111
 2FN  C17  C   CR16  0  -0.417   -1.4873   3.8430   0.1660
 2FN  C16  C   CR16  0  -0.229   -0.4434   4.7134   0.4345
 2FN  C15  C   CR16  0  -0.416    0.8691   4.2790   0.5377
 2FN  O32  O   O2    0  -0.458   -2.1337   1.5535  -0.2760
 2FN  C33  C   CH2   0  -0.181   -3.4945   1.9447  -0.3584
 2FN  C34  C   CH2   0  -0.501   -4.3146   0.7053  -0.6517
 2FN  C35  C   CH2   0  -0.148   -5.7887   1.0520  -0.7188
 2FN  O36  O   O2    0  -0.501   -6.5088  -0.1266  -1.0366
 2FN  C37  C   CH1   0   0.299   -7.8710   0.0400  -1.1601
 2FN  C46  C   CH1   0  -0.028   -8.4417  -1.1546  -1.9187
 2FN  O47  O   OH1   0  -0.668   -7.9719  -1.1999  -3.2433
 2FN  C44  C   CH1   0  -0.008   -9.9576  -1.0255  -1.9698
 2FN  O45  O   OH1   0  -0.672  -10.5700  -2.1696  -2.5154
 2FN  C42  C   CH1   0   0.033  -10.5362  -0.8193  -0.5738
 2FN  O42  O   OH1   0  -0.671  -11.9080  -0.5164  -0.6327
 2FN  C39  C   CH1   0  -0.015   -9.8203   0.3428   0.1175
 2FN  O38  O   O2    0  -0.495   -8.4308   0.0969   0.1263
 2FN  C40  C   CH2   0  -0.155  -10.2724   0.5147   1.5517
 2FN  O41  O   OH1   0  -0.670   -9.6357   1.6469   2.0936
 2FN  H1   H   HCR5  0   0.298    9.7789  -2.1675   0.0409
 2FN  H2   H   HCR5  0   0.286    8.7496  -0.0514   1.1847
 2FN  H3   H   HCH1  0   0.278    0.1455  -1.9075  -0.3404
 2FN  H4   H   HCH2  0   0.238    2.3741  -2.6347  -0.6562
 2FN  H5   H   HCH2  0   0.235    2.4415  -0.8958  -0.8432
 2FN  H6   H   HCH2  0   0.229    4.2955  -1.6925   0.4795
 2FN  H7   H   HCH2  0   0.192    3.3016  -0.6248   1.4526
 2FN  H9   H   HCH1  0   0.183    4.2937  -1.7573   3.4770
 2FN  H10  H   HCH3  0   0.219    4.0478  -4.8054   3.4043
 2FN  H11  H   HCH3  0   0.232    5.0156  -3.8838   4.5566
 2FN  H12  H   HCH3  0   0.235    3.2728  -3.7329   4.5739
 2FN  H13  H   HCH3  0   0.234    5.9326  -1.9864   1.6359
 2FN  H14  H   HCH3  0   0.232    6.4178  -3.0029   2.9708
 2FN  H15  H   HCH3  0   0.219    5.6428  -3.7255   1.5592
 2FN  H16  H   HCH2  0   0.237    1.7511  -3.4264   3.2718
 2FN  H17  H   HCH2  0   0.194    1.8050  -1.6739   3.1841
 2FN  H18  H   HCH2  0   0.237   -0.2114  -2.5721   2.1079
 2FN  H19  H   HCH2  0   0.231    0.7448  -3.6508   1.1143
 2FN  H20  H   HNH1  0   0.401    0.5942   0.3523  -1.0612
 2FN  H21  H   HCH2  0   0.262    3.5688   3.9487  -0.1674
 2FN  H22  H   HCH2  0   0.263    3.4095   3.7806   1.5901
 2FN  H23  H   HCR5  0   0.291    4.4517   0.9769  -1.0956
 2FN  H24  H   HCR6  0   0.282   -2.4948   4.2282   0.0981
 2FN  H25  H   HCR6  0   0.267   -0.6585   5.7653   0.5692
 2FN  H26  H   HCR6  0   0.283    1.6504   4.9948   0.7515
 2FN  H27  H   HCH2  0   0.229   -3.8143   2.4040   0.5837
 2FN  H28  H   HCH2  0   0.229   -3.6304   2.6871  -1.1525
 2FN  H29  H   HCH2  0   0.244   -3.9956   0.2709  -1.6026
 2FN  H30  H   HCH2  0   0.246   -4.1475  -0.0392   0.1306
 2FN  H31  H   HCH2  0   0.218   -6.1212   1.4653   0.2393
 2FN  H32  H   HCH2  0   0.214   -5.9683   1.8167  -1.4855
 2FN  H33  H   HCH1  0   0.185   -8.1086   0.9710  -1.7097
 2FN  H34  H   HCH1  0   0.222   -8.1762  -2.0698  -1.3677
 2FN  H35  H   HOH1  0   0.456   -7.0383  -1.4326  -3.2277
 2FN  H36  H   HCH1  0   0.215  -10.2040  -0.1315  -2.5652
 2FN  H37  H   HOH1  0   0.457  -10.3601  -2.2128  -3.4534
 2FN  H38  H   HCH1  0   0.212  -10.3585  -1.7319   0.0174
 2FN  H39  H   HOH1  0   0.455  -12.3617  -1.2585  -1.0455
 2FN  H40  H   HCH1  0   0.222  -10.0385   1.2698  -0.4387
 2FN  H41  H   HCH2  0   0.212  -11.3621   0.6194   1.5620
 2FN  H42  H   HCH2  0   0.196  -10.0303  -0.3987   2.1128
 2FN  H43  H   HOH1  0   0.457   -9.9690   1.7762   2.9858
 2FN  C12  C   CH2   0  -0.269    3.4777   3.2250   0.6501
 2FN  N20  N   NH1   0  -0.711    0.3971   0.6653  -0.1230

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
 2FN  O42  C42  single    1.406  0.020  1.406
 2FN  O47  C46  single    1.406  0.020  1.406
 2FN  C42  C44  single    1.525  0.020  1.525
 2FN  C42  C39  single    1.530  0.020  1.530
 2FN  C44  C46  single    1.522  0.020  1.522
 2FN  C44  O45  single    1.408  0.020  1.408
 2FN  O41  C40  single    1.407  0.020  1.407
 2FN  C46  C37  single    1.526  0.020  1.526
 2FN  C39  C40  single    1.514  0.020  1.514
 2FN  C39  O38  single    1.411  0.020  1.411
 2FN  C37  O38  single    1.404  0.020  1.404
 2FN  C37  O36  single    1.378  0.020  1.378
 2FN  O36  C35  single    1.417  0.020  1.417
 2FN  C28  C26  single    1.528  0.020  1.528
 2FN  C35  C34  single    1.516  0.020  1.516
 2FN  C27  C26  single    1.528  0.020  1.528
 2FN  C34  C33  single    1.515  0.020  1.515
 2FN  C29  C30  single    1.519  0.020  1.519
 2FN  C29  N25  single    1.454  0.020  1.454
 2FN  C26  N25  single    1.467  0.020  1.467
 2FN  CL1  C2   single    1.703  0.020  1.703
 2FN  C30  C22  single    1.533  0.020  1.533
 2FN  N25  C24  single    1.458  0.020  1.458
 2FN  C33  O32  single    1.418  0.020  1.418
 2FN  C4   C2   aromatic  1.360  0.020  1.360
 2FN  C4   C5   aromatic  1.415  0.020  1.415
 2FN  O32  C18  single    1.341  0.020  1.341
 2FN  C2   S3   aromatic  1.717  0.020  1.717
 2FN  C22  C21  single    1.521  0.020  1.521
 2FN  C22  C23  single    1.523  0.020  1.523
 2FN  C5   C6   aromatic  1.368  0.020  1.368
 2FN  C24  C23  single    1.523  0.020  1.523
 2FN  C18  C17  aromatic  1.395  0.020  1.395
 2FN  C18  C19  aromatic  1.398  0.020  1.398
 2FN  N20  C21  single    1.353  0.020  1.353
 2FN  N20  C19  single    1.408  0.020  1.408
 2FN  C21  O31  double    1.219  0.020  1.219
 2FN  S3   C6   aromatic  1.727  0.020  1.727
 2FN  C17  C16  aromatic  1.385  0.020  1.385
 2FN  C6   C7   single    1.439  0.020  1.439
 2FN  C19  C14  aromatic  1.397  0.020  1.397
 2FN  C7   C10  aromatic  1.358  0.020  1.358
 2FN  C7   O8   aromatic  1.338  0.020  1.338
 2FN  C10  C11  aromatic  1.414  0.020  1.414
 2FN  C16  C15  aromatic  1.386  0.020  1.386
 2FN  C14  C15  aromatic  1.393  0.020  1.393
 2FN  C14  O13  single    1.345  0.020  1.345
 2FN  O13  C12  single    1.411  0.020  1.411
 2FN  O8   N9   aromatic  1.361  0.020  1.361
 2FN  C11  C12  single    1.489  0.020  1.489
 2FN  C11  N9   aromatic  1.300  0.020  1.300
 2FN  C4   H1   single    0.930  0.020  1.080
 2FN  C5   H2   single    0.930  0.020  1.080
 2FN  C22  H3   single    0.970  0.020  1.090
 2FN  C30  H4   single    0.970  0.020  1.090
 2FN  C30  H5   single    0.970  0.020  1.090
 2FN  C29  H6   single    0.970  0.020  1.090
 2FN  C29  H7   single    0.970  0.020  1.090
 2FN  C26  H9   single    0.970  0.020  1.090
 2FN  C28  H10  single    0.970  0.020  1.090
 2FN  C28  H11  single    0.970  0.020  1.090
 2FN  C28  H12  single    0.970  0.020  1.090
 2FN  C27  H13  single    0.970  0.020  1.090
 2FN  C27  H14  single    0.970  0.020  1.090
 2FN  C27  H15  single    0.970  0.020  1.090
 2FN  C24  H16  single    0.970  0.020  1.090
 2FN  C24  H17  single    0.970  0.020  1.090
 2FN  C23  H18  single    0.970  0.020  1.090
 2FN  C23  H19  single    0.970  0.020  1.090
 2FN  N20  H20  single    0.860  0.020  1.020
 2FN  C12  H21  single    0.970  0.020  1.090
 2FN  C12  H22  single    0.970  0.020  1.090
 2FN  C10  H23  single    0.930  0.020  1.080
 2FN  C17  H24  single    0.930  0.020  1.080
 2FN  C16  H25  single    0.930  0.020  1.080
 2FN  C15  H26  single    0.930  0.020  1.080
 2FN  C33  H27  single    0.970  0.020  1.090
 2FN  C33  H28  single    0.970  0.020  1.090
 2FN  C34  H29  single    0.970  0.020  1.090
 2FN  C34  H30  single    0.970  0.020  1.090
 2FN  C35  H31  single    0.970  0.020  1.090
 2FN  C35  H32  single    0.970  0.020  1.090
 2FN  C37  H33  single    0.970  0.020  1.090
 2FN  C46  H34  single    0.970  0.020  1.090
 2FN  O47  H35  single    0.850  0.020  0.980
 2FN  C44  H36  single    0.970  0.020  1.090
 2FN  O45  H37  single    0.850  0.020  0.980
 2FN  C42  H38  single    0.970  0.020  1.090
 2FN  O42  H39  single    0.850  0.020  0.980
 2FN  C39  H40  single    0.970  0.020  1.090
 2FN  C40  H41  single    0.970  0.020  1.090
 2FN  C40  H42  single    0.970  0.020  1.090
 2FN  O41  H43  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
 2FN  CL1  C2   S3   120.01  3.000
 2FN  S3   C2   C4   112.90  3.000
 2FN  CL1  C2   C4   127.09  3.000
 2FN  H1   C4   C5   124.40  3.000
 2FN  H1   C4   C2   123.87  3.000
 2FN  C5   C4   C2   111.74  3.000
 2FN  H2   C5   C6   123.75  3.000
 2FN  H2   C5   C4   123.22  3.000
 2FN  C6   C5   C4   113.03  3.000
 2FN  S3   C6   C7   120.14  3.000
 2FN  C7   C6   C5   128.33  3.000
 2FN  S3   C6   C5   111.48  3.000
 2FN  N9   O8   C7   109.69  3.000
 2FN  C10  C7   O8   109.31  3.000
 2FN  O8   C7   C6   117.34  3.000
 2FN  C10  C7   C6   133.32  3.000
 2FN  N20  C21  C22  113.91  3.000
 2FN  N20  C21  O31  121.97  3.000
 2FN  C22  C21  O31  124.12  3.000
 2FN  H3   C22  C23  108.70  3.000
 2FN  H3   C22  C30  107.94  3.000
 2FN  C23  C22  C30  108.23  3.000
 2FN  H3   C22  C21  106.30  3.000
 2FN  C23  C22  C21  113.34  3.000
 2FN  C30  C22  C21  112.15  3.000
 2FN  H5   C30  H4   106.40  3.000
 2FN  H5   C30  C29  109.10  3.000
 2FN  H4   C30  C29  108.92  3.000
 2FN  H5   C30  C22  111.78  3.000
 2FN  H4   C30  C22  108.18  3.000
 2FN  C29  C30  C22  112.25  3.000
 2FN  H7   C29  H6   106.06  3.000
 2FN  H7   C29  N25  111.71  3.000
 2FN  H6   C29  N25  109.61  3.000
 2FN  H7   C29  C30  109.91  3.000
 2FN  H6   C29  C30  107.38  3.000
 2FN  N25  C29  C30  111.91  3.000
 2FN  C24  N25  C26  112.27  3.000
 2FN  C24  N25  C29  109.29  3.000
 2FN  C26  N25  C29  112.08  3.000
 2FN  H9   C26  C27  107.90  3.000
 2FN  H9   C26  C28  107.58  3.000
 2FN  C27  C26  C28  108.12  3.000
 2FN  H9   C26  N25  109.79  3.000
 2FN  C27  C26  N25  111.58  3.000
 2FN  C28  C26  N25  111.71  3.000
 2FN  H12  C28  H11  106.84  3.000
 2FN  H12  C28  H10  108.16  3.000
 2FN  H11  C28  H10  107.92  3.000
 2FN  H12  C28  C26  113.51  3.000
 2FN  H11  C28  C26  109.51  3.000
 2FN  H10  C28  C26  110.68  3.000
 2FN  H15  C27  H14  107.96  3.000
 2FN  H15  C27  H13  108.02  3.000
 2FN  H14  C27  H13  106.56  3.000
 2FN  H15  C27  C26  110.69  3.000
 2FN  H14  C27  C26  109.68  3.000
 2FN  H13  C27  C26  113.70  3.000
 2FN  H17  C24  H16  106.49  3.000
 2FN  H17  C24  C23  110.24  3.000
 2FN  H16  C24  C23  107.20  3.000
 2FN  H17  C24  N25  111.07  3.000
 2FN  H16  C24  N25  109.46  3.000
 2FN  C23  C24  N25  112.15  3.000
 2FN  H19  C23  H18  106.51  3.000
 2FN  H19  C23  C24  108.28  3.000
 2FN  H18  C23  C24  109.13  3.000
 2FN  H19  C23  C22  107.51  3.000
 2FN  H18  C23  C22  111.34  3.000
 2FN  C24  C23  C22  113.76  3.000
 2FN  C18  C19  C14  119.96  3.000
 2FN  C14  C19  N20  119.88  3.000
 2FN  C18  C19  N20  120.16  3.000
 2FN  C15  C14  O13  124.41  3.000
 2FN  O13  C14  C19  115.27  3.000
 2FN  C15  C14  C19  120.32  3.000
 2FN  C12  O13  C14  118.86  3.000
 2FN  C10  C11  N9   111.51  3.000
 2FN  N9   C11  C12  120.72  3.000
 2FN  C10  C11  C12  127.77  3.000
 2FN  C11  N9   O8   106.21  3.000
 2FN  H23  C10  C11  128.07  3.000
 2FN  H23  C10  C7   128.65  3.000
 2FN  C11  C10  C7   103.28  3.000
 2FN  C6   S3   C2    90.85  3.000
 2FN  O32  C18  C17  124.36  3.000
 2FN  C17  C18  C19  119.93  3.000
 2FN  O32  C18  C19  115.71  3.000
 2FN  H24  C17  C16  119.38  3.000
 2FN  H24  C17  C18  121.62  3.000
 2FN  C16  C17  C18  119.00  3.000
 2FN  H25  C16  C15  118.91  3.000
 2FN  H25  C16  C17  119.02  3.000
 2FN  C15  C16  C17  122.07  3.000
 2FN  H26  C15  C16  119.44  3.000
 2FN  H26  C15  C14  121.85  3.000
 2FN  C16  C15  C14  118.71  3.000
 2FN  C33  O32  C18  118.76  3.000
 2FN  H28  C33  H27  107.63  3.000
 2FN  H28  C33  C34  110.30  3.000
 2FN  H27  C33  C34  110.58  3.000
 2FN  H28  C33  O32  110.37  3.000
 2FN  H27  C33  O32  110.22  3.000
 2FN  C34  C33  O32  107.76  3.000
 2FN  H30  C34  H29  107.90  3.000
 2FN  H30  C34  C35  109.64  3.000
 2FN  H29  C34  C35  109.65  3.000
 2FN  H30  C34  C33  109.63  3.000
 2FN  H29  C34  C33  109.61  3.000
 2FN  C35  C34  C33  110.36  3.000
 2FN  H32  C35  H31  107.37  3.000
 2FN  H32  C35  O36  109.85  3.000
 2FN  H31  C35  O36  110.84  3.000
 2FN  H32  C35  C34  110.45  3.000
 2FN  H31  C35  C34  110.05  3.000
 2FN  O36  C35  C34  108.29  3.000
 2FN  C37  O36  C35  114.95  3.000
 2FN  H33  C37  O38  109.59  3.000
 2FN  H33  C37  C46  109.35  3.000
 2FN  O38  C37  C46  109.76  3.000
 2FN  H33  C37  O36  111.00  3.000
 2FN  O38  C37  O36  108.48  3.000
 2FN  C46  C37  O36  108.64  3.000
 2FN  H34  C46  C44  109.11  3.000
 2FN  H34  C46  O47  111.36  3.000
 2FN  C44  C46  O47  107.69  3.000
 2FN  H34  C46  C37  108.17  3.000
 2FN  C44  C46  C37  108.82  3.000
 2FN  O47  C46  C37  111.63  3.000
 2FN  H35  O47  C46  108.46  3.000
 2FN  H36  C44  C42  107.46  3.000
 2FN  H36  C44  O45  110.65  3.000
 2FN  C42  C44  O45  107.44  3.000
 2FN  H36  C44  C46  108.03  3.000
 2FN  O45  C44  C46  112.16  3.000
 2FN  C42  C44  C46  111.01  3.000
 2FN  H37  O45  C44  108.63  3.000
 2FN  H38  C42  C39  108.13  3.000
 2FN  H38  C42  O42  110.99  3.000
 2FN  C39  C42  O42  108.17  3.000
 2FN  H38  C42  C44  108.54  3.000
 2FN  C39  C42  C44  109.80  3.000
 2FN  O42  C42  C44  111.16  3.000
 2FN  H39  O42  C42  108.17  3.000
 2FN  H40  C39  C40  108.87  3.000
 2FN  H40  C39  O38  110.15  3.000
 2FN  C40  C39  O38  107.94  3.000
 2FN  H40  C39  C42  108.54  3.000
 2FN  O38  C39  C42  109.34  3.000
 2FN  C40  C39  C42  112.00  3.000
 2FN  C39  O38  C37  113.20  3.000
 2FN  H42  C40  H41  107.10  3.000
 2FN  H42  C40  O41  111.86  3.000
 2FN  H41  C40  O41  111.71  3.000
 2FN  H42  C40  C39  108.88  3.000
 2FN  H41  C40  C39  108.48  3.000
 2FN  O41  C40  C39  108.72  3.000
 2FN  H43  O41  C40  107.98  3.000
 2FN  H22  C12  H21  108.11  3.000
 2FN  H22  C12  C11  109.78  3.000
 2FN  H21  C12  C11  109.67  3.000
 2FN  H22  C12  O13  112.11  3.000
 2FN  H21  C12  O13  110.94  3.000
 2FN  C11  C12  O13  106.22  3.000
 2FN  H20  N20  C19  118.26  3.000
 2FN  H20  N20  C21  119.05  3.000
 2FN  C19  N20  C21  122.66  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
 2FN  CONST_01  C6   C5   C4   C2      0.00   0.0  0
 2FN  CONST_02  C5   C6   S3   C2      0.00   0.0  0
 2FN  CONST_03  C7   C6   S3   C2    180.00   0.0  0
 2FN  CONST_04  C6   S3   C2   C4      0.00   0.0  0
 2FN  CONST_05  S3   C6   C5   C4      0.00   0.0  0
 2FN  CONST_06  C7   C6   C5   C4    180.00   0.0  0
 2FN  CONST_07  S3   C2   C4   C5      0.00   0.0  0
 2FN  CONST_08  C10  C7   C6   C5    180.00   0.0  0
 2FN  CONST_09  O8   C7   C6   C5      0.00   0.0  0
 2FN  CONST_10  C11  C10  C7   C6    180.00   0.0  0
 2FN  CONST_11  N9   O8   C7   C6    180.00   0.0  0
 2FN  CONST_12  S3   C6   C7   O8    180.00   0.0  0
 2FN  CONST_13  C11  C10  C7   O8      0.00   0.0  0
 2FN  CONST_14  C10  C11  N9   O8      0.00   0.0  0
 2FN  CONST_15  N9   C11  C10  C7      0.00   0.0  0
 2FN  CONST_16  C11  N9   O8   C7      0.00   0.0  0
 2FN  CONST_17  C16  C17  C18  C19     0.00   0.0  0
 2FN  CONST_18  C16  C15  C14  C19     0.00   0.0  0
 2FN  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 2FN  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 2FN  CONST_21  C10  C7   O8   N9      0.00   0.0  0
 2FN  CONST_22  S3   C6   C7   C10     0.00   0.0  0
 2FN  CONST_23  C15  C16  C17  C18     0.00   0.0  0
 2FN  CONST_24  C15  C14  C19  C18     0.00   0.0  0
 2FN  CONST_25  CL1  C2   C4   C5    180.00   0.0  0
 2FN  CONST_26  CL1  C2   S3   C6    180.00   0.0  0
 2FN  CONST_27  C12  C11  N9   O8    180.00   0.0  0
 2FN  CONST_28  C12  C11  C10  C7    180.00   0.0  0
 2FN  CONST_29  C17  C18  C19  N20   180.00   0.0  0
 2FN  CONST_30  C15  C14  C19  N20   180.00   0.0  0
 2FN  CONST_31  O32  C18  C19  C14   180.00   0.0  0
 2FN  CONST_32  C18  C19  C14  O13   180.00   0.0  0
 2FN  CONST_33  C16  C15  C14  O13   180.00   0.0  0
 2FN  CONST_34  O32  C18  C17  C16   180.00   0.0  0
 2FN  CONST_35  H2   C5   C4   C2    180.00   0.0  0
 2FN  CONST_36  H1   C4   C5   C6    180.00   0.0  0
 2FN  CONST_37  H23  C10  C7   C6      0.00   0.0  0
 2FN  CONST_38  H24  C17  C18  C19   180.00   0.0  0
 2FN  CONST_39  H26  C15  C14  C19   180.00   0.0  0
 2FN  CONST_40  H25  C16  C15  C14   180.00   0.0  0
 2FN  CONST_41  C19  N20  C21  C22   180.00   0.0  0
 2FN  CONST_45  C19  N20  C21  O31     0.00   0.0  0
 2FN  Var_01    N25  C29  C30  C22    58.28  30.0  1
 2FN  Var_02    N25  C24  C23  C22   -54.51  30.0  1
 2FN  Var_03    C24  N25  C29  C30   -60.58  30.0  1
 2FN  Var_04    C23  C24  N25  C29    58.26  30.0  1
 2FN  Var_05    C28  C26  N25  C29  -179.54  30.0  1
 2FN  Var_06    C11  C12  O13  C14  -178.69  30.0  3
 2FN  Var_07    C10  C11  C12  O13    47.32  30.0  2
 2FN  Var_08    C15  C14  O13  C12    -4.24  30.0  1
 2FN  Var_09    C34  C33  O32  C18  -179.48  30.0  1
 2FN  Var_10    H10  C28  C26  N25    55.49  30.0  3
 2FN  Var_11    H13  C27  C26  N25    68.68  30.0  3
 2FN  Var_12    H31  C35  O36  C37    60.49  30.0  3
 2FN  Var_13    C35  C34  C33  O32   178.62  30.0  2
 2FN  Var_14    O36  C35  C34  C33   178.16  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
 2FN  chir_01  C22  C30  C21  C23  positiv
 2FN  chir_02  C37  C46  O38  O36  negativ
 2FN  chir_03  C46  O47  C37  C44  negativ
 2FN  chir_04  C44  O45  C46  C42  positiv
 2FN  chir_05  C42  O42  C39  C44  positiv
 2FN  chir_06  C39  O38  C42  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
 2FN  plan-1  C2   0.020
 2FN  plan-1  C4   0.020
 2FN  plan-1  C5   0.020
 2FN  plan-1  C6   0.020
 2FN  plan-1  C7   0.020
 2FN  plan-1  S3   0.020
 2FN  plan-1  CL1  0.020
 2FN  plan-1  H1   0.020
 2FN  plan-1  H2   0.020
 2FN  plan-2  C6   0.020
 2FN  plan-2  O8   0.020
 2FN  plan-2  C7   0.020
 2FN  plan-2  C11  0.020
 2FN  plan-2  N9   0.020
 2FN  plan-2  C10  0.020
 2FN  plan-2  H23  0.020
 2FN  plan-2  C12  0.020
 2FN  plan-3  C19  0.020
 2FN  plan-3  C14  0.020
 2FN  plan-3  O13  0.020
 2FN  plan-3  C18  0.020
 2FN  plan-3  C17  0.020
 2FN  plan-3  C16  0.020
 2FN  plan-3  C15  0.020
 2FN  plan-3  O32  0.020
 2FN  plan-3  H24  0.020
 2FN  plan-3  H25  0.020
 2FN  plan-3  H26  0.020
 2FN  plan-3  N20  0.020
 2FN  plan-4  O31  0.020
 2FN  plan-4  C21  0.020
 2FN  plan-4  C22  0.020
 2FN  plan-4  C19  0.020
 2FN  plan-4  H20  0.020
 2FN  plan-4  N20  0.020

