# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 06:16:32 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O
#
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
 3FC  3FC  '(1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate'  ligand  73  41  .  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_3FC
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
 3FC  C1    C  CH3   0  -0.662   1.7074   0.6793   3.8879
 3FC  C2    C  CH2   0  -0.422   0.8072   1.2777   2.8162
 3FC  C3    C  CH2   0  -0.411  -0.0141   0.2174   2.0963
 3FC  C4    C  CH2   0  -0.425  -0.9065   0.8005   1.0089
 3FC  C5    C  CH1   0  -0.195  -1.7563  -0.2741   0.3026
 3FC  N6    N  NH1   0  -0.663  -0.9626  -1.2715  -0.3633
 3FC  C7    C  C     0   0.757  -0.7584  -2.4992   0.1542
 3FC  O8    O  O     0  -0.499  -1.1371  -2.8688   1.2442
 3FC  O9    O  O2    0  -0.497  -0.0680  -3.2535  -0.7106
 3FC  C10   C  CH1   0   0.059   0.4430  -4.5222  -0.2934
 3FC  C11   C  CH2   0  -0.590   1.9560  -4.4757  -0.5367
 3FC  C12   C  CR5   0   0.485   2.6035  -3.3603   0.1884
 3FC  N13   N  N     0  -0.297   3.2754  -3.3878   1.2858
 3FC  N14   N  N     0  -0.302   3.6518  -2.1019   1.5569
 3FC  C15   C  CR5   0   0.469   3.1870  -1.3719   0.6030
 3FC  O16   O  O     0  -0.407   2.5154  -2.1078  -0.2936
 3FC  C17   C  CR6   0  -0.015   3.2925   0.0666   0.4271
 3FC  C18   C  CR16  0  -0.248   4.1430   0.7941   1.2581
 3FC  C19   C  CR16  0  -0.250   4.2357   2.1656   1.1249
 3FC  C20   C  CR6   0  -0.201   3.4790   2.8238   0.1598
 3FC  C21   C  CR16  0  -0.261   2.6358   2.1030  -0.6745
 3FC  C22   C  CR16  0  -0.271   2.5423   0.7274  -0.5412
 3FC  C23   C  CT    0   1.056   3.6243   4.3063   0.0055
 3FC  F24   F  F     0  -0.312   4.7436   4.6192  -0.6638
 3FC  F25   F  F     0  -0.301   2.6051   4.8538  -0.6612
 3FC  F26   F  F     0  -0.307   3.6994   4.9251   1.1896
 3FC  C27   C  CT    0  -0.119  -0.2835  -5.6590  -1.0352
 3FC  C28   C  CH3   0  -0.657  -0.0839  -5.5791  -2.5495
 3FC  C29   C  CH3   0  -0.659   0.2466  -6.9986  -0.5155
 3FC  C30   C  CH3   0  -0.649  -1.7815  -5.5809  -0.7223
 3FC  O34   O  O     0  -0.421  -4.1778   1.0881   1.0265
 3FC  N35   N  NH1   0  -0.496  -4.5046   1.9040  -1.0610
 3FC  N36   N  NR5   0  -0.357  -5.6089   2.6131  -0.7240
 3FC  C37   C  CH2   0  -0.306  -5.5269   3.9133  -0.0843
 3FC  C38   C  CH2   0  -0.200  -7.0082   4.1371   0.1993
 3FC  O39   O  O     0  -0.458  -7.5770   2.8172   0.2231
 3FC  C40   C  CR5   0   0.711  -6.7569   1.9520  -0.3703
 3FC  O41   O  O     0  -0.465  -7.0219   0.7965  -0.5605
 3FC  C31   C  C     0   0.311  -2.6569   0.3977  -0.7061
 3FC  O32   O  O     0  -0.339  -2.4666   0.3674  -1.8939
 3FC  H11   H  HCH3  0   0.228   2.3000   1.4468   4.3863
 3FC  H12   H  HCH3  0   0.220   1.1232   0.1621   4.6515
 3FC  H13   H  HCH3  0   0.214   2.4023  -0.0458   3.4596
 3FC  H21A  H  HCH2  0   0.219   0.1371   2.0152   3.2682
 3FC  H22A  H  HCH2  0   0.218   1.4161   1.8225   2.0890
 3FC  H31   H  HCH2  0   0.211   0.6657  -0.5165   1.6570
 3FC  H32   H  HCH2  0   0.227  -0.6262  -0.3280   2.8207
 3FC  H41   H  HCH2  0   0.252  -1.5687   1.5481   1.4516
 3FC  H42   H  HCH2  0   0.234  -0.2944   1.3233   0.2667
 3FC  H5    H  HCH1  0   0.298  -2.3793  -0.7665   1.0520
 3FC  HN6   H  HNH1  0   0.402  -0.6059  -1.0698  -1.2850
 3FC  H10   H  HCH1  0   0.269   0.2680  -4.6518   0.7782
 3FC  H111  H  HCH2  0   0.300   2.4088  -5.4004  -0.1823
 3FC  H112  H  HCH2  0   0.294   2.1785  -4.3870  -1.6021
 3FC  H18   H  HCR6  0   0.279   4.7319   0.2878   2.0107
 3FC  H19   H  HCR6  0   0.284   4.9011   2.7116   1.7803
 3FC  H21   H  HCR6  0   0.284   2.0416   2.5948  -1.4321
 3FC  H22   H  HCR6  0   0.273   1.8767   0.1821  -1.1961
 3FC  H281  H  HCH3  0   0.231   0.9554  -5.7376  -2.8430
 3FC  H282  H  HCH3  0   0.236  -0.6744  -6.3560  -3.0382
 3FC  H283  H  HCH3  0   0.234  -0.4067  -4.6189  -2.9545
 3FC  H291  H  HCH3  0   0.233   0.1374  -7.0793   0.5684
 3FC  H292  H  HCH3  0   0.240  -0.3142  -7.8186  -0.9665
 3FC  H293  H  HCH3  0   0.234   1.2974  -7.1571  -0.7603
 3FC  H301  H  HCH3  0   0.232  -2.2466  -4.6874  -1.1415
 3FC  H302  H  HCH3  0   0.233  -2.2919  -6.4442  -1.1529
 3FC  H303  H  HCH3  0   0.230  -1.9691  -5.5887   0.3527
 3FC  H35   H  HNH1  0   0.430  -4.2206   1.9146  -2.0300
 3FC  H371  H  HCH2  0   0.266  -4.9217   3.8773   0.8243
 3FC  H372  H  HCH2  0   0.283  -5.1187   4.6659  -0.7555
 3FC  H381  H  HCH2  0   0.271  -7.1956   4.6155   1.1567
 3FC  H382  H  HCH2  0   0.266  -7.4909   4.7094  -0.5931
 3FC  C33   C  C     0   0.495  -3.8575   1.1664  -0.1387

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
 3FC  C1   C2    single    1.522  0.020  1.522
 3FC  C1   H11   single    0.970  0.020  1.090
 3FC  C1   H12   single    0.970  0.020  1.090
 3FC  C1   H13   single    0.970  0.020  1.090
 3FC  C2   C3    single    1.522  0.020  1.522
 3FC  C2   H21A  single    0.970  0.020  1.090
 3FC  C2   H22A  single    0.970  0.020  1.090
 3FC  C3   C4    single    1.523  0.020  1.523
 3FC  C3   H31   single    0.970  0.020  1.090
 3FC  C3   H32   single    0.970  0.020  1.090
 3FC  C4   C5    single    1.541  0.020  1.541
 3FC  C4   H41   single    0.970  0.020  1.090
 3FC  C4   H42   single    0.970  0.020  1.090
 3FC  C5   N6    single    1.438  0.020  1.438
 3FC  C5   C31   single    1.510  0.020  1.510
 3FC  C5   H5    single    0.970  0.020  1.090
 3FC  N6   C7    single    1.348  0.020  1.348
 3FC  N6   HN6   single    0.860  0.020  1.020
 3FC  C7   O8    double    1.212  0.020  1.212
 3FC  C7   O9    single    1.339  0.020  1.339
 3FC  O9   C10   single    1.430  0.020  1.430
 3FC  C10  C11   single    1.533  0.020  1.533
 3FC  C10  C27   single    1.540  0.020  1.540
 3FC  C10  H10   single    0.970  0.020  1.090
 3FC  C11  C12   single    1.480  0.020  1.480
 3FC  C11  H111  single    0.970  0.020  1.090
 3FC  C11  H112  single    0.970  0.020  1.090
 3FC  C12  N13   aromatic  1.287  0.020  1.287
 3FC  C12  O16   aromatic  1.345  0.020  1.345
 3FC  N13  N14   aromatic  1.367  0.020  1.367
 3FC  N14  C15   aromatic  1.288  0.020  1.288
 3FC  C15  O16   aromatic  1.340  0.020  1.340
 3FC  C15  C17   single    1.453  0.020  1.453
 3FC  C17  C18   aromatic  1.394  0.020  1.394
 3FC  C17  C22   aromatic  1.392  0.020  1.392
 3FC  C18  C19   aromatic  1.381  0.020  1.381
 3FC  C18  H18   single    0.930  0.020  1.080
 3FC  C19  C20   aromatic  1.392  0.020  1.392
 3FC  C19  H19   single    0.930  0.020  1.080
 3FC  C20  C21   aromatic  1.388  0.020  1.388
 3FC  C20  C23   single    1.498  0.020  1.498
 3FC  C21  C22   aromatic  1.385  0.020  1.385
 3FC  C21  H21   single    0.930  0.020  1.080
 3FC  C22  H22   single    0.930  0.020  1.080
 3FC  C23  F24   single    1.341  0.020  1.341
 3FC  C23  F25   single    1.335  0.020  1.335
 3FC  C23  F26   single    1.338  0.020  1.338
 3FC  C27  C28   single    1.529  0.020  1.529
 3FC  C27  C29   single    1.532  0.020  1.532
 3FC  C27  C30   single    1.532  0.020  1.532
 3FC  C28  H281  single    0.970  0.020  1.090
 3FC  C28  H282  single    0.970  0.020  1.090
 3FC  C28  H283  single    0.970  0.020  1.090
 3FC  C29  H291  single    0.970  0.020  1.090
 3FC  C29  H292  single    0.970  0.020  1.090
 3FC  C29  H293  single    0.970  0.020  1.090
 3FC  C30  H301  single    0.970  0.020  1.090
 3FC  C30  H302  single    0.970  0.020  1.090
 3FC  C30  H303  single    0.970  0.020  1.090
 3FC  C33  O34   double    1.211  0.020  1.211
 3FC  C33  N35   single    1.347  0.020  1.347
 3FC  C33  C31   single    1.534  0.020  1.534
 3FC  N35  N36   single    1.355  0.020  1.355
 3FC  N35  H35   single    0.860  0.020  1.020
 3FC  N36  C37   single    1.451  0.020  1.451
 3FC  N36  C40   single    1.371  0.020  1.371
 3FC  C37  C38   single    1.525  0.020  1.525
 3FC  C37  H371  single    0.970  0.020  1.090
 3FC  C37  H372  single    0.970  0.020  1.090
 3FC  C38  O39   single    1.437  0.020  1.437
 3FC  C38  H381  single    0.970  0.020  1.090
 3FC  C38  H382  single    0.970  0.020  1.090
 3FC  O39  C40   single    1.332  0.020  1.332
 3FC  C40  O41   double    1.201  0.020  1.201
 3FC  C31  O32   double    1.203  0.020  1.203

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
 3FC  H13   C1   H12   107.48  3.000
 3FC  H13   C1   H11   107.51  3.000
 3FC  H12   C1   H11   107.74  3.000
 3FC  H13   C1   C2    111.18  3.000
 3FC  H12   C1   C2    111.24  3.000
 3FC  H11   C1   C2    111.50  3.000
 3FC  H22A  C2   H21A  106.25  3.000
 3FC  H22A  C2   C3    109.44  3.000
 3FC  H21A  C2   C3    109.54  3.000
 3FC  H22A  C2   C1    109.55  3.000
 3FC  H21A  C2   C1    109.65  3.000
 3FC  C3    C2   C1    112.22  3.000
 3FC  H32   C3   H31   106.23  3.000
 3FC  H32   C3   C4    109.62  3.000
 3FC  H31   C3   C4    109.56  3.000
 3FC  H32   C3   C2    109.63  3.000
 3FC  H31   C3   C2    108.81  3.000
 3FC  C4    C3   C2    112.78  3.000
 3FC  H42   C4   H41   106.66  3.000
 3FC  H42   C4   C5    109.30  3.000
 3FC  H41   C4   C5    109.18  3.000
 3FC  H42   C4   C3    109.83  3.000
 3FC  H41   C4   C3    109.15  3.000
 3FC  C5    C4   C3    112.55  3.000
 3FC  H5    C5   C31   108.59  3.000
 3FC  H5    C5   N6    108.66  3.000
 3FC  C31   C5   N6    109.18  3.000
 3FC  H5    C5   C4    108.32  3.000
 3FC  C31   C5   C4    108.96  3.000
 3FC  N6    C5   C4    113.04  3.000
 3FC  HN6   N6   C7    118.65  3.000
 3FC  HN6   N6   C5    118.65  3.000
 3FC  C7    N6   C5    122.52  3.000
 3FC  O9    C7   O8    124.77  3.000
 3FC  O9    C7   N6    110.07  3.000
 3FC  O8    C7   N6    125.16  3.000
 3FC  C10   O9   C7    119.70  3.000
 3FC  H10   C10  C27   108.01  3.000
 3FC  H10   C10  C11   108.48  3.000
 3FC  C27   C10  C11   114.30  3.000
 3FC  H10   C10  O9    109.51  3.000
 3FC  C27   C10  O9    110.24  3.000
 3FC  C11   C10  O9    106.23  3.000
 3FC  H112  C11  H111  107.57  3.000
 3FC  H112  C11  C12   109.13  3.000
 3FC  H111  C11  C12   107.38  3.000
 3FC  H112  C11  C10   111.00  3.000
 3FC  H111  C11  C10   109.45  3.000
 3FC  C12   C11  C10   112.15  3.000
 3FC  O16   C12  N13   111.08  3.000
 3FC  O16   C12  C11   119.85  3.000
 3FC  N13   C12  C11   129.07  3.000
 3FC  N14   N13  C12   107.03  3.000
 3FC  C15   N14  N13   106.67  3.000
 3FC  C17   C15  O16   119.93  3.000
 3FC  C17   C15  N14   128.65  3.000
 3FC  O16   C15  N14   111.41  3.000
 3FC  C15   O16  C12   103.82  3.000
 3FC  C22   C17  C18   119.73  3.000
 3FC  C22   C17  C15   121.01  3.000
 3FC  C18   C17  C15   119.26  3.000
 3FC  H18   C18  C19   119.70  3.000
 3FC  H18   C18  C17   120.19  3.000
 3FC  C19   C18  C17   120.11  3.000
 3FC  H19   C19  C20   121.05  3.000
 3FC  H19   C19  C18   118.95  3.000
 3FC  C20   C19  C18   120.00  3.000
 3FC  C23   C20  C21   120.73  3.000
 3FC  C23   C20  C19   119.13  3.000
 3FC  C21   C20  C19   120.10  3.000
 3FC  H21   C21  C22   118.82  3.000
 3FC  H21   C21  C20   121.26  3.000
 3FC  C22   C21  C20   119.92  3.000
 3FC  H22   C22  C21   118.95  3.000
 3FC  H22   C22  C17   120.91  3.000
 3FC  C21   C22  C17   120.14  3.000
 3FC  F26   C23  F25   107.16  3.000
 3FC  F26   C23  F24   106.67  3.000
 3FC  F25   C23  F24   106.99  3.000
 3FC  F26   C23  C20   111.85  3.000
 3FC  F25   C23  C20   112.54  3.000
 3FC  F24   C23  C20   111.31  3.000
 3FC  C30   C27  C29   108.28  3.000
 3FC  C30   C27  C28   109.09  3.000
 3FC  C29   C27  C28   109.66  3.000
 3FC  C30   C27  C10   108.98  3.000
 3FC  C29   C27  C10   108.60  3.000
 3FC  C28   C27  C10   112.14  3.000
 3FC  H283  C28  H282  107.47  3.000
 3FC  H283  C28  H281  108.04  3.000
 3FC  H282  C28  H281  106.94  3.000
 3FC  H283  C28  C27   112.02  3.000
 3FC  H282  C28  C27   109.61  3.000
 3FC  H281  C28  C27   112.51  3.000
 3FC  H293  C29  H292  107.06  3.000
 3FC  H293  C29  H291  107.95  3.000
 3FC  H292  C29  H291  107.65  3.000
 3FC  H293  C29  C27   112.61  3.000
 3FC  H292  C29  C27   109.83  3.000
 3FC  H291  C29  C27   111.52  3.000
 3FC  H303  C30  H302  107.61  3.000
 3FC  H303  C30  H301  108.12  3.000
 3FC  H302  C30  H301  107.27  3.000
 3FC  H303  C30  C27   111.64  3.000
 3FC  H302  C30  C27   109.65  3.000
 3FC  H301  C30  C27   112.34  3.000
 3FC  H35   N35  N36   117.54  3.000
 3FC  H35   N35  C33   121.86  3.000
 3FC  N36   N35  C33   120.53  3.000
 3FC  C40   N36  C37   111.44  3.000
 3FC  C40   N36  N35   119.61  3.000
 3FC  C37   N36  N35   122.17  3.000
 3FC  H372  C37  H371  109.15  3.000
 3FC  H372  C37  C38   112.19  3.000
 3FC  H371  C37  C38   112.86  3.000
 3FC  H372  C37  N36   111.65  3.000
 3FC  H371  C37  N36   111.62  3.000
 3FC  C38   C37  N36    99.12  3.000
 3FC  H382  C38  H381  109.45  3.000
 3FC  H382  C38  O39   108.60  3.000
 3FC  H381  C38  O39   108.75  3.000
 3FC  H382  C38  C37   111.84  3.000
 3FC  H381  C38  C37   113.33  3.000
 3FC  O39   C38  C37   104.64  3.000
 3FC  C40   O39  C38   110.21  3.000
 3FC  O41   C40  O39   124.06  3.000
 3FC  O41   C40  N36   127.44  3.000
 3FC  O39   C40  N36   108.50  3.000
 3FC  O32   C31  C33   120.10  3.000
 3FC  O32   C31  C5    123.63  3.000
 3FC  C33   C31  C5    116.27  3.000
 3FC  C31   C33  N35   113.40  3.000
 3FC  C31   C33  O34   122.04  3.000
 3FC  N35   C33  O34   124.56  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
 3FC  CONST_01  C15   N14  N13  C12     0.00   0.0  0
 3FC  CONST_02  N14   C15  O16  C12     0.00   0.0  0
 3FC  CONST_03  C17   C15  O16  C12   180.00   0.0  0
 3FC  CONST_04  C15   O16  C12  N13     0.00   0.0  0
 3FC  CONST_05  O16   C15  N14  N13     0.00   0.0  0
 3FC  CONST_06  C17   C15  N14  N13   180.00   0.0  0
 3FC  CONST_07  O16   C12  N13  N14     0.00   0.0  0
 3FC  CONST_08  C18   C17  C15  N14     0.00   0.0  0
 3FC  CONST_09  C22   C17  C15  N14   180.00   0.0  0
 3FC  CONST_10  C19   C18  C17  C15   180.00   0.0  0
 3FC  CONST_11  C21   C22  C17  C15   180.00   0.0  0
 3FC  CONST_12  C18   C17  C15  O16   180.00   0.0  0
 3FC  CONST_13  C22   C17  C15  O16     0.00   0.0  0
 3FC  CONST_14  C20   C19  C18  C17     0.00   0.0  0
 3FC  CONST_15  C20   C21  C22  C17     0.00   0.0  0
 3FC  CONST_16  C21   C22  C17  C18     0.00   0.0  0
 3FC  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 3FC  CONST_18  C22   C17  C18  C19     0.00   0.0  0
 3FC  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 3FC  CONST_20  N14   N13  C12  C11   180.00   0.0  0
 3FC  CONST_21  C15   O16  C12  C11   180.00   0.0  0
 3FC  CONST_22  C23   C20  C19  C18   180.00   0.0  0
 3FC  CONST_23  C23   C20  C21  C22   180.00   0.0  0
 3FC  CONST_24  H18   C18  C17  C15     0.00   0.0  0
 3FC  CONST_25  H22   C22  C17  C15     0.00   0.0  0
 3FC  CONST_26  H19   C19  C18  C17   180.00   0.0  0
 3FC  CONST_27  H21   C21  C22  C17   180.00   0.0  0
 3FC  CONST_28  N36   N35  C33  O34     0.00   0.0  0
 3FC  CONST_29  C31   C33  N35  N36   180.00   0.0  0
 3FC  CONST_30  H35   N35  C33  O34   180.00   0.0  0
 3FC  Var_01    O39   C38  C37  N36    23.25  30.0  1
 3FC  Var_02    O39   C40  N36  C37    13.11  30.0  1
 3FC  Var_03    C40   N36  C37  C38   -22.57  30.0  1
 3FC  Var_04    N13   C12  C11  C10   101.36  30.0  2
 3FC  Var_05    F24   C23  C20  C19    77.64  30.0  2
 3FC  Var_06    C37   N36  N35  C33    81.42  30.0  2
 3FC  Var_07    C4    C3   C2   C1   -179.27  30.0  3
 3FC  Var_08    C5    C4   C3   C2   -178.86  30.0  3
 3FC  Var_09    O8    C7   N6   C5     -4.71  30.0  2
 3FC  Var_10    O34   C33  C31  C5    -10.05  30.0  2
 3FC  Var_11    H11   C1   C2   C3    179.21  30.0  3
 3FC  Var_12    H281  C28  C27  C10    65.36  30.0  3
 3FC  Var_13    H291  C29  C27  C10    55.97  30.0  3
 3FC  Var_14    H301  C30  C27  C10    66.98  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
 3FC  chir_01  C5   C4  N6   C31  positiv
 3FC  chir_02  C10  O9  C27  C11  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
 3FC  plan-1  C11  0.020
 3FC  plan-1  C12  0.020
 3FC  plan-1  N13  0.020
 3FC  plan-1  N14  0.020
 3FC  plan-1  C15  0.020
 3FC  plan-1  O16  0.020
 3FC  plan-1  C17  0.020
 3FC  plan-2  C15  0.020
 3FC  plan-2  C17  0.020
 3FC  plan-2  C18  0.020
 3FC  plan-2  C19  0.020
 3FC  plan-2  C20  0.020
 3FC  plan-2  C21  0.020
 3FC  plan-2  C22  0.020
 3FC  plan-2  C23  0.020
 3FC  plan-2  H18  0.020
 3FC  plan-2  H19  0.020
 3FC  plan-2  H21  0.020
 3FC  plan-2  H22  0.020
 3FC  plan-3  C5   0.020
 3FC  plan-3  C31  0.020
 3FC  plan-3  O32  0.020
 3FC  plan-3  C33  0.020
 3FC  plan-4  O34  0.020
 3FC  plan-4  N35  0.020
 3FC  plan-4  N36  0.020
 3FC  plan-4  C31  0.020
 3FC  plan-4  H35  0.020
 3FC  plan-4  C33  0.020
 3FC  plan-5  N35  0.020
 3FC  plan-5  N36  0.020
 3FC  plan-5  C37  0.020
 3FC  plan-5  C40  0.020
 3FC  plan-6  N36  0.020
 3FC  plan-6  O39  0.020
 3FC  plan-6  C40  0.020
 3FC  plan-6  O41  0.020
 3FC  plan-7  N6   0.020
 3FC  plan-7  C7   0.020
 3FC  plan-7  O8   0.020
 3FC  plan-7  O9   0.020

