# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 01:35:32 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccc2ccccc2c1)C(=O)OCc3ccccc3
#
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
 BFO  BFO  'benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate'  ligand  89  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_BFO
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
 BFO  C1    C  CR16  0  -0.299   8.7477   0.1562  -0.3748
 BFO  C2    C  CR16  0  -0.282   7.5592   0.3659  -1.0136
 BFO  C3    C  CR6   0   0.079   6.6341   1.3220  -0.5273
 BFO  C4    C  CH2   0  -0.238   5.3474   1.5482  -1.2586
 BFO  O5    O  O2    0  -0.482   4.5525   0.3695  -1.0973
 BFO  C6    C  C     0   0.767   3.4090   0.3145  -1.7902
 BFO  O7    O  O     0  -0.521   3.0329   1.1883  -2.5456
 BFO  N8    N  NH1   0  -0.657   2.7431  -0.8221  -1.5235
 BFO  C9    C  CH1   0  -0.224   1.5043  -1.1622  -2.1746
 BFO  C10   C  CH3   0  -0.644   1.7132  -2.0720  -3.3871
 BFO  C11   C  C     0   0.573   0.5984  -1.8640  -1.1712
 BFO  O12   O  O     0  -0.483   1.0423  -2.5762  -0.2855
 BFO  N13   N  NH1   0  -0.633  -0.7139  -1.6591  -1.3669
 BFO  C14   C  CH1   0  -0.204  -1.7253  -2.3925  -0.6573
 BFO  C15   C  C     0   0.614  -1.8334  -3.8083  -1.2139
 BFO  O16   O  O     0  -0.435  -1.2868  -4.1925  -2.2138
 BFO  O17   O  O2    0  -0.451  -2.6192  -4.5532  -0.4553
 BFO  C18   C  CH2   0  -0.253  -2.8633  -5.9110  -0.8677
 BFO  C19   C  CR6   0   0.078  -3.8326  -6.4966   0.1111
 BFO  C20   C  CR16  0  -0.289  -5.2037  -6.3676  -0.0921
 BFO  C21   C  CR16  0  -0.242  -6.1041  -6.8861   0.8281
 BFO  C22   C  CR16  0  -0.260  -5.6393  -7.5383   1.9631
 BFO  C23   C  CR16  0  -0.242  -4.2728  -7.6715   2.1727
 BFO  C24   C  CR16  0  -0.289  -3.3748  -7.1517   1.2504
 BFO  C25   C  CH2   0  -0.463  -3.0669  -1.6596  -0.7381
 BFO  C26   C  CH2   0  -0.473  -3.0144  -0.2949  -0.0629
 BFO  C27   C  CH2   0  -0.240  -4.3597   0.4083  -0.1320
 BFO  N28   N  NH1   0  -0.635  -4.2768   1.7059   0.5092
 BFO  C29   C  C     0   0.524  -5.3371   2.3998   0.9159
 BFO  O30   O  O     0  -0.499  -6.4943   2.0063   0.8274
 BFO  C31   C  CH1   0  -0.084  -5.0522   3.7623   1.5557
 BFO  O32   O  OH1   0  -0.668  -6.2247   4.2512   2.1366
 BFO  C33   C  CH1   0  -0.361  -4.4978   4.7662   0.5228
 BFO  C34   C  CH1   0  -0.237  -4.0872   6.1202   1.1225
 BFO  C35   C  CH3   0  -0.682  -3.1338   5.9679   2.3025
 BFO  C36   C  CH2   0  -0.419  -3.4638   6.9765   0.0119
 BFO  C37   C  CH3   0  -0.669  -3.1595   8.4137   0.4113
 BFO  C38   C  C1    0   0.184  -5.5618   4.9659  -0.5327
 BFO  O39   O  O     0  -0.370  -5.7373   4.2213  -1.4640
 BFO  C40   C  CR16  0  -0.373   6.9364   2.0355   0.6006
 BFO  C41   C  CR66  0   0.137   8.1613   1.8450   1.2840
 BFO  C42   C  CR16  0  -0.312   8.4904   2.5808   2.4457
 BFO  C43   C  CR16  0  -0.257   9.6851   2.3792   3.0828
 BFO  C44   C  CR16  0  -0.257  10.6061   1.4329   2.5866
 BFO  C45   C  CR16  0  -0.309  10.3118   0.7040   1.4659
 BFO  C46   C  CR66  0   0.103   9.0845   0.8896   0.7888
 BFO  H1    H  HCR6  0   0.257   9.4514  -0.5717  -0.7602
 BFO  H2    H  HCR6  0   0.256   7.3238  -0.1964  -1.9092
 BFO  H4    H  HCH2  0   0.251   4.8227   2.4164  -0.8540
 BFO  H4A   H  HCH2  0   0.249   5.5379   1.7309  -2.3185
 BFO  HN8   H  HNH1  0   0.400   3.1628  -1.5113  -0.9182
 BFO  H9    H  HCH1  0   0.281   1.0299  -0.2355  -2.5009
 BFO  H10   H  HCH3  0   0.238   2.2168  -2.9938  -3.0957
 BFO  H10A  H  HCH3  0   0.240   0.7619  -2.3360  -3.8491
 BFO  H10B  H  HCH3  0   0.250   2.3245  -1.5644  -4.1318
 BFO  HN13  H  HNH1  0   0.410  -1.0052  -1.1287  -2.1744
 BFO  H14   H  HCH1  0   0.294  -1.4370  -2.4702   0.3947
 BFO  H18   H  HCH2  0   0.257  -3.2702  -5.9193  -1.8804
 BFO  H18A  H  HCH2  0   0.257  -1.9235  -6.4663  -0.8718
 BFO  H20   H  HCR6  0   0.256  -5.5707  -5.8652  -0.9792
 BFO  H21   H  HCR6  0   0.259  -7.1679  -6.7839   0.6570
 BFO  H22   H  HCR6  0   0.260  -6.3401  -7.9452   2.6806
 BFO  H23   H  HCR6  0   0.259  -3.9055  -8.1810   3.0539
 BFO  H24   H  HCR6  0   0.257  -2.3096  -7.2608   1.4166
 BFO  H25   H  HCH2  0   0.252  -3.3603  -1.5522  -1.7875
 BFO  H25A  H  HCH2  0   0.266  -3.8315  -2.2715  -0.2578
 BFO  H26   H  HCH2  0   0.246  -2.7196  -0.4168   0.9833
 BFO  H26A  H  HCH2  0   0.244  -2.2534   0.3316  -0.5366
 BFO  H27   H  HCH2  0   0.240  -4.6714   0.5203  -1.1749
 BFO  H27A  H  HCH2  0   0.245  -5.1228  -0.1879   0.3710
 BFO  HN28  H  HNH1  0   0.406  -3.3617   2.1145   0.6200
 BFO  H31   H  HCH1  0   0.275  -4.2882   3.6081   2.3269
 BFO  HO32  H  HOH1  0   0.448  -6.9337   3.6424   1.8756
 BFO  H33   H  HCH1  0   0.268  -3.6208   4.3177   0.0408
 BFO  H34   H  HCH1  0   0.232  -4.9934   6.6282   1.4746
 BFO  H35   H  HCH3  0   0.246  -2.8227   6.9410   2.6808
 BFO  H35A  H  HCH3  0   0.240  -3.5878   5.4412   3.1413
 BFO  H35B  H  HCH3  0   0.221  -2.2323   5.4237   2.0104
 BFO  H36   H  HCH2  0   0.222  -2.5497   6.4849  -0.3377
 BFO  H36A  H  HCH2  0   0.228  -4.1374   7.0028  -0.8518
 BFO  H37   H  HCH3  0   0.220  -4.0480   8.9099   0.8060
 BFO  H37A  H  HCH3  0   0.225  -2.3780   8.4793   1.1680
 BFO  H37B  H  HCH3  0   0.233  -2.8193   8.9870  -0.4516
 BFO  H38   H  H     0   0.204  -6.2153   5.8454  -0.3857
 BFO  H40   H  HCR6  0   0.256   6.2341   2.7662   0.9871
 BFO  H42   H  HCR6  0   0.256   7.7828   3.3072   2.8270
 BFO  H43   H  HCR6  0   0.260   9.9287   2.9466   3.9715
 BFO  H44   H  HCR6  0   0.260  11.5493   1.2866   3.0966
 BFO  H45   H  HCR6  0   0.256  11.0186  -0.0219   1.0820

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
 BFO  C1   C2    aromatic  1.365  0.020  1.365
 BFO  C1   C46   aromatic  1.416  0.020  1.416
 BFO  C2   C3    aromatic  1.416  0.020  1.416
 BFO  C3   C4    single    1.497  0.020  1.497
 BFO  C3   C40   aromatic  1.368  0.020  1.368
 BFO  C4   O5    single    1.431  0.020  1.431
 BFO  O5   C6    single    1.338  0.020  1.338
 BFO  C6   O7    double    1.215  0.020  1.215
 BFO  C6   N8    single    1.344  0.020  1.344
 BFO  N8   C9    single    1.440  0.020  1.440
 BFO  C9   C10   single    1.530  0.020  1.530
 BFO  C9   C11   single    1.523  0.020  1.523
 BFO  C11  O12   double    1.220  0.020  1.220
 BFO  C11  N13   single    1.343  0.020  1.343
 BFO  N13  C14   single    1.437  0.020  1.437
 BFO  C14  C15   single    1.525  0.020  1.525
 BFO  C14  C25   single    1.531  0.020  1.531
 BFO  C15  O16   double    1.203  0.020  1.203
 BFO  C15  O17   single    1.322  0.020  1.322
 BFO  O17  C18   single    1.440  0.020  1.440
 BFO  C18  C19   single    1.497  0.020  1.497
 BFO  C19  C20   aromatic  1.392  0.020  1.392
 BFO  C19  C24   aromatic  1.392  0.020  1.392
 BFO  C20  C21   aromatic  1.388  0.020  1.388
 BFO  C21  C22   aromatic  1.389  0.020  1.389
 BFO  C22  C23   aromatic  1.389  0.020  1.389
 BFO  C23  C24   aromatic  1.388  0.020  1.388
 BFO  C25  C26   single    1.524  0.020  1.524
 BFO  C26  C27   single    1.520  0.020  1.520
 BFO  C27  N28   single    1.450  0.020  1.450
 BFO  N28  C29   single    1.331  0.020  1.331
 BFO  C29  O30   double    1.226  0.020  1.226
 BFO  C29  C31   single    1.532  0.020  1.532
 BFO  C31  O32   single    1.397  0.020  1.397
 BFO  C31  C33   single    1.543  0.020  1.543
 BFO  C33  C34   single    1.537  0.020  1.537
 BFO  C33  C38   single    1.512  0.020  1.512
 BFO  C34  C35   single    1.525  0.020  1.525
 BFO  C34  C36   single    1.535  0.020  1.535
 BFO  C36  C37   single    1.522  0.020  1.522
 BFO  C38  O39   double    1.205  0.020  1.205
 BFO  C40  C41   aromatic  1.416  0.020  1.416
 BFO  C41  C42   aromatic  1.414  0.020  1.414
 BFO  C41  C46   aromatic  1.418  0.020  1.418
 BFO  C42  C43   aromatic  1.369  0.020  1.369
 BFO  C43  C44   aromatic  1.411  0.020  1.411
 BFO  C44  C45   aromatic  1.369  0.020  1.369
 BFO  C45  C46   aromatic  1.414  0.020  1.414
 BFO  C1   H1    single    0.930  0.020  1.080
 BFO  C2   H2    single    0.930  0.020  1.080
 BFO  C4   H4    single    0.970  0.020  1.090
 BFO  C4   H4A   single    0.970  0.020  1.090
 BFO  N8   HN8   single    0.860  0.020  1.020
 BFO  C9   H9    single    0.970  0.020  1.090
 BFO  C10  H10   single    0.970  0.020  1.090
 BFO  C10  H10A  single    0.970  0.020  1.090
 BFO  C10  H10B  single    0.970  0.020  1.090
 BFO  N13  HN13  single    0.860  0.020  1.020
 BFO  C14  H14   single    0.970  0.020  1.090
 BFO  C18  H18   single    0.970  0.020  1.090
 BFO  C18  H18A  single    0.970  0.020  1.090
 BFO  C20  H20   single    0.930  0.020  1.080
 BFO  C21  H21   single    0.930  0.020  1.080
 BFO  C22  H22   single    0.930  0.020  1.080
 BFO  C23  H23   single    0.930  0.020  1.080
 BFO  C24  H24   single    0.930  0.020  1.080
 BFO  C25  H25   single    0.970  0.020  1.090
 BFO  C25  H25A  single    0.970  0.020  1.090
 BFO  C26  H26   single    0.970  0.020  1.090
 BFO  C26  H26A  single    0.970  0.020  1.090
 BFO  C27  H27   single    0.970  0.020  1.090
 BFO  C27  H27A  single    0.970  0.020  1.090
 BFO  N28  HN28  single    0.860  0.020  1.020
 BFO  C31  H31   single    0.970  0.020  1.090
 BFO  O32  HO32  single    0.850  0.020  0.980
 BFO  C33  H33   single    0.970  0.020  1.090
 BFO  C34  H34   single    0.970  0.020  1.090
 BFO  C35  H35   single    0.970  0.020  1.090
 BFO  C35  H35A  single    0.970  0.020  1.090
 BFO  C35  H35B  single    0.970  0.020  1.090
 BFO  C36  H36   single    0.970  0.020  1.090
 BFO  C36  H36A  single    0.970  0.020  1.090
 BFO  C37  H37   single    0.970  0.020  1.090
 BFO  C37  H37A  single    0.970  0.020  1.090
 BFO  C37  H37B  single    0.970  0.020  1.090
 BFO  C38  H38   single    0.930  0.020  1.080
 BFO  C40  H40   single    0.930  0.020  1.080
 BFO  C42  H42   single    0.930  0.020  1.080
 BFO  C43  H43   single    0.930  0.020  1.080
 BFO  C44  H44   single    0.930  0.020  1.080
 BFO  C45  H45   single    0.930  0.020  1.080

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
 BFO  H1    C1   C46   119.06  3.000
 BFO  H1    C1   C2    120.15  3.000
 BFO  C46   C1   C2    120.79  3.000
 BFO  H2    C2   C3    119.49  3.000
 BFO  H2    C2   C1    119.74  3.000
 BFO  C3    C2   C1    120.76  3.000
 BFO  C40   C3   C4    120.91  3.000
 BFO  C40   C3   C2    119.38  3.000
 BFO  C4    C3   C2    119.71  3.000
 BFO  H4A   C4   H4    108.08  3.000
 BFO  H4A   C4   O5    110.12  3.000
 BFO  H4    C4   O5    110.26  3.000
 BFO  H4A   C4   C3    110.45  3.000
 BFO  H4    C4   C3    110.61  3.000
 BFO  O5    C4   C3    107.33  3.000
 BFO  C6    O5   C4    116.76  3.000
 BFO  N8    C6   O7    125.33  3.000
 BFO  N8    C6   O5    110.82  3.000
 BFO  O7    C6   O5    123.85  3.000
 BFO  HN8   N8   C9    117.90  3.000
 BFO  HN8   N8   C6    119.38  3.000
 BFO  C9    N8   C6    122.43  3.000
 BFO  H9    C9   C11   109.25  3.000
 BFO  H9    C9   C10   109.11  3.000
 BFO  C11   C9   C10   109.22  3.000
 BFO  H9    C9   N8    107.98  3.000
 BFO  C11   C9   N8    108.82  3.000
 BFO  C10   C9   N8    112.41  3.000
 BFO  H10B  C10  H10A  108.24  3.000
 BFO  H10B  C10  H10   108.52  3.000
 BFO  H10A  C10  H10   108.16  3.000
 BFO  H10B  C10  C9    109.96  3.000
 BFO  H10A  C10  C9    111.15  3.000
 BFO  H10   C10  C9    110.74  3.000
 BFO  N13   C11  O12   123.40  3.000
 BFO  N13   C11  C9    114.52  3.000
 BFO  O12   C11  C9    122.06  3.000
 BFO  HN13  N13  C14   117.41  3.000
 BFO  HN13  N13  C11   118.62  3.000
 BFO  C14   N13  C11   122.56  3.000
 BFO  H14   C14  C25   108.41  3.000
 BFO  H14   C14  C15   107.68  3.000
 BFO  C25   C14  C15   111.28  3.000
 BFO  H14   C14  N13   109.02  3.000
 BFO  C25   C14  N13   110.27  3.000
 BFO  C15   C14  N13   110.09  3.000
 BFO  O17   C15  O16   124.56  3.000
 BFO  O17   C15  C14   110.84  3.000
 BFO  O16   C15  C14   124.59  3.000
 BFO  C18   O17  C15   117.89  3.000
 BFO  H18A  C18  H18   108.28  3.000
 BFO  H18A  C18  C19   111.16  3.000
 BFO  H18   C18  C19   111.25  3.000
 BFO  H18A  C18  O17   109.56  3.000
 BFO  H18   C18  O17   109.64  3.000
 BFO  C19   C18  O17   106.94  3.000
 BFO  C24   C19  C20   119.15  3.000
 BFO  C24   C19  C18   120.43  3.000
 BFO  C20   C19  C18   120.40  3.000
 BFO  H20   C20  C21   119.75  3.000
 BFO  H20   C20  C19   119.74  3.000
 BFO  C21   C20  C19   120.50  3.000
 BFO  H21   C21  C22   120.16  3.000
 BFO  H21   C21  C20   119.84  3.000
 BFO  C22   C21  C20   120.00  3.000
 BFO  H22   C22  C23   120.06  3.000
 BFO  H22   C22  C21   120.10  3.000
 BFO  C23   C22  C21   119.84  3.000
 BFO  H23   C23  C24   119.85  3.000
 BFO  H23   C23  C22   120.13  3.000
 BFO  C24   C23  C22   120.02  3.000
 BFO  H24   C24  C23   119.75  3.000
 BFO  H24   C24  C19   119.76  3.000
 BFO  C23   C24  C19   120.49  3.000
 BFO  H25A  C25  H25   106.81  3.000
 BFO  H25A  C25  C26   109.36  3.000
 BFO  H25   C25  C26   110.26  3.000
 BFO  H25A  C25  C14   108.81  3.000
 BFO  H25   C25  C14   109.41  3.000
 BFO  C26   C25  C14   112.04  3.000
 BFO  H26A  C26  H26   106.89  3.000
 BFO  H26A  C26  C27   109.34  3.000
 BFO  H26   C26  C27   109.50  3.000
 BFO  H26A  C26  C25   110.19  3.000
 BFO  H26   C26  C25   109.48  3.000
 BFO  C27   C26  C25   111.34  3.000
 BFO  H27A  C27  H27   107.22  3.000
 BFO  H27A  C27  N28   108.98  3.000
 BFO  H27   C27  N28   110.26  3.000
 BFO  H27A  C27  C26   110.20  3.000
 BFO  H27   C27  C26   110.05  3.000
 BFO  N28   C27  C26   110.09  3.000
 BFO  HN28  N28  C29   118.56  3.000
 BFO  HN28  N28  C27   117.60  3.000
 BFO  C29   N28  C27   123.80  3.000
 BFO  C31   C29  O30   119.43  3.000
 BFO  C31   C29  N28   116.31  3.000
 BFO  O30   C29  N28   124.25  3.000
 BFO  H31   C31  C33   108.18  3.000
 BFO  H31   C31  O32   109.97  3.000
 BFO  C33   C31  O32   110.62  3.000
 BFO  H31   C31  C29   107.35  3.000
 BFO  C33   C31  C29   111.46  3.000
 BFO  O32   C31  C29   109.20  3.000
 BFO  HO32  O32  C31   106.37  3.000
 BFO  H33   C33  C38   108.06  3.000
 BFO  H33   C33  C34   108.55  3.000
 BFO  C38   C33  C34   110.13  3.000
 BFO  H33   C33  C31   108.39  3.000
 BFO  C38   C33  C31   107.48  3.000
 BFO  C34   C33  C31   114.07  3.000
 BFO  H34   C34  C36   108.03  3.000
 BFO  H34   C34  C35   108.33  3.000
 BFO  C36   C34  C35   111.21  3.000
 BFO  H34   C34  C33   108.21  3.000
 BFO  C36   C34  C33   108.53  3.000
 BFO  C35   C34  C33   112.40  3.000
 BFO  H35B  C35  H35A  107.99  3.000
 BFO  H35B  C35  H35   107.58  3.000
 BFO  H35A  C35  H35   106.47  3.000
 BFO  H35B  C35  C34   111.02  3.000
 BFO  H35A  C35  C34   112.56  3.000
 BFO  H35   C35  C34   110.98  3.000
 BFO  H36A  C36  H36   105.79  3.000
 BFO  H36A  C36  C37   107.88  3.000
 BFO  H36   C36  C37   109.92  3.000
 BFO  H36A  C36  C34   109.53  3.000
 BFO  H36   C36  C34   108.64  3.000
 BFO  C37   C36  C34   114.71  3.000
 BFO  H37B  C37  H37A  107.10  3.000
 BFO  H37B  C37  H37   107.52  3.000
 BFO  H37A  C37  H37   107.77  3.000
 BFO  H37B  C37  C36   110.56  3.000
 BFO  H37A  C37  C36   112.48  3.000
 BFO  H37   C37  C36   111.18  3.000
 BFO  H38   C38  O39   120.54  3.000
 BFO  H38   C38  C33   115.36  3.000
 BFO  O39   C38  C33   124.08  3.000
 BFO  H40   C40  C41   118.61  3.000
 BFO  H40   C40  C3    120.13  3.000
 BFO  C41   C40  C3    121.26  3.000
 BFO  C46   C41  C42   119.08  3.000
 BFO  C46   C41  C40   119.05  3.000
 BFO  C42   C41  C40   121.87  3.000
 BFO  H42   C42  C43   120.33  3.000
 BFO  H42   C42  C41   119.08  3.000
 BFO  C43   C42  C41   120.59  3.000
 BFO  H43   C43  C44   119.58  3.000
 BFO  H43   C43  C42   120.10  3.000
 BFO  C44   C43  C42   120.33  3.000
 BFO  H44   C44  C45   120.08  3.000
 BFO  H44   C44  C43   119.61  3.000
 BFO  C45   C44  C43   120.32  3.000
 BFO  H45   C45  C46   118.98  3.000
 BFO  H45   C45  C44   120.44  3.000
 BFO  C46   C45  C44   120.58  3.000
 BFO  C45   C46  C41   119.10  3.000
 BFO  C45   C46  C1    122.14  3.000
 BFO  C41   C46  C1    118.76  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
 BFO  CONST_01  C40   C3   C2   C1      0.00   0.0  0
 BFO  CONST_02  C40   C41  C46  C1      0.00   0.0  0
 BFO  CONST_03  C42   C41  C46  C1    180.00   0.0  0
 BFO  CONST_04  C44   C45  C46  C1    180.00   0.0  0
 BFO  CONST_05  C41   C46  C1   C2      0.00   0.0  0
 BFO  CONST_06  C45   C46  C1   C2    180.00   0.0  0
 BFO  CONST_07  C41   C40  C3   C2      0.00   0.0  0
 BFO  CONST_08  C46   C1   C2   C3      0.00   0.0  0
 BFO  CONST_09  C42   C41  C40  C3    180.00   0.0  0
 BFO  CONST_10  C46   C41  C40  C3      0.00   0.0  0
 BFO  CONST_11  C22   C21  C20  C19     0.00   0.0  0
 BFO  CONST_12  C22   C23  C24  C19     0.00   0.0  0
 BFO  CONST_13  C23   C24  C19  C20     0.00   0.0  0
 BFO  CONST_14  C23   C22  C21  C20     0.00   0.0  0
 BFO  CONST_15  C24   C19  C20  C21     0.00   0.0  0
 BFO  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 BFO  CONST_17  C43   C42  C41  C40   180.00   0.0  0
 BFO  CONST_18  C45   C46  C41  C40   180.00   0.0  0
 BFO  CONST_19  C44   C43  C42  C41     0.00   0.0  0
 BFO  CONST_20  C44   C45  C46  C41     0.00   0.0  0
 BFO  CONST_21  C45   C46  C41  C42     0.00   0.0  0
 BFO  CONST_22  C45   C44  C43  C42     0.00   0.0  0
 BFO  CONST_23  C46   C41  C42  C43     0.00   0.0  0
 BFO  CONST_24  C46   C45  C44  C43     0.00   0.0  0
 BFO  CONST_25  C4    C3   C2   C1    180.00   0.0  0
 BFO  CONST_26  C41   C40  C3   C4    180.00   0.0  0
 BFO  CONST_27  C21   C20  C19  C18   180.00   0.0  0
 BFO  CONST_28  C23   C24  C19  C18   180.00   0.0  0
 BFO  CONST_29  H45   C45  C46  C1      0.00   0.0  0
 BFO  CONST_30  H40   C40  C3   C2    180.00   0.0  0
 BFO  CONST_31  H1    C1   C2   C3    180.00   0.0  0
 BFO  CONST_32  H21   C21  C20  C19   180.00   0.0  0
 BFO  CONST_33  H23   C23  C24  C19   180.00   0.0  0
 BFO  CONST_34  H24   C24  C19  C20   180.00   0.0  0
 BFO  CONST_35  H22   C22  C21  C20   180.00   0.0  0
 BFO  CONST_36  H20   C20  C21  C22   180.00   0.0  0
 BFO  CONST_37  H2    C2   C3   C40   180.00   0.0  0
 BFO  CONST_38  H42   C42  C41  C40     0.00   0.0  0
 BFO  CONST_39  H43   C43  C42  C41   180.00   0.0  0
 BFO  CONST_40  H44   C44  C43  C42   180.00   0.0  0
 BFO  CONST_41  C14   N13  C11  C9    180.00   0.0  0
 BFO  CONST_42  C14   N13  C11  O12     0.00   0.0  0
 BFO  CONST_43  O30   C29  N28  C27     0.00   0.0  0
 BFO  CONST_44  C31   C29  N28  C27   180.00   0.0  0
 BFO  CONST_45  HN13  N13  C11  C9      0.00   0.0  0
 BFO  CONST_46  HN28  N28  C29  O30   180.00   0.0  0
 BFO  Var_01    O5    C4   C3   C2     68.63  30.0  2
 BFO  Var_02    C20   C19  C18  O17    88.19  30.0  2
 BFO  Var_03    C19   C18  O17  C15  -176.87  30.0  3
 BFO  Var_04    O7    C6   O5   C4      1.07  30.0  3
 BFO  Var_05    C9    N8   C6   O5   -177.50  30.0  2
 BFO  Var_06    C27   C26  C25  C14  -179.05  30.0  3
 BFO  Var_07    N28   C27  C26  C25  -179.60  30.0  3
 BFO  Var_08    C29   N28  C27  C26  -161.86  30.0  3
 BFO  Var_09    H37   C37  C36  C34   -54.68  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
 BFO  chir_01  C9   N8   C10  C11  negativ
 BFO  chir_02  C14  N13  C15  C25  positiv
 BFO  chir_03  C31  C29  O32  C33  positiv
 BFO  chir_04  C33  C31  C34  C38  positiv
 BFO  chir_05  C34  C33  C35  C36  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
 BFO  plan-1  C18   0.020
 BFO  plan-1  C19   0.020
 BFO  plan-1  C20   0.020
 BFO  plan-1  C21   0.020
 BFO  plan-1  C22   0.020
 BFO  plan-1  C23   0.020
 BFO  plan-1  C24   0.020
 BFO  plan-1  H20   0.020
 BFO  plan-1  H21   0.020
 BFO  plan-1  H22   0.020
 BFO  plan-1  H23   0.020
 BFO  plan-1  H24   0.020
 BFO  plan-2  C33   0.020
 BFO  plan-2  C38   0.020
 BFO  plan-2  O39   0.020
 BFO  plan-2  H38   0.020
 BFO  plan-3  C1    0.020
 BFO  plan-3  C2    0.020
 BFO  plan-3  C3    0.020
 BFO  plan-3  C4    0.020
 BFO  plan-3  C40   0.020
 BFO  plan-3  C41   0.020
 BFO  plan-3  C42   0.020
 BFO  plan-3  C43   0.020
 BFO  plan-3  C44   0.020
 BFO  plan-3  C45   0.020
 BFO  plan-3  C46   0.020
 BFO  plan-3  H1    0.020
 BFO  plan-3  H2    0.020
 BFO  plan-3  H40   0.020
 BFO  plan-3  H42   0.020
 BFO  plan-3  H43   0.020
 BFO  plan-3  H44   0.020
 BFO  plan-3  H45   0.020
 BFO  plan-4  C9    0.020
 BFO  plan-4  C11   0.020
 BFO  plan-4  O12   0.020
 BFO  plan-4  N13   0.020
 BFO  plan-4  C14   0.020
 BFO  plan-4  HN13  0.020
 BFO  plan-5  C27   0.020
 BFO  plan-5  N28   0.020
 BFO  plan-5  C29   0.020
 BFO  plan-5  O30   0.020
 BFO  plan-5  C31   0.020
 BFO  plan-5  HN28  0.020
 BFO  plan-6  O5    0.020
 BFO  plan-6  C6    0.020
 BFO  plan-6  O7    0.020
 BFO  plan-6  N8    0.020
 BFO  plan-7  C14   0.020
 BFO  plan-7  C15   0.020
 BFO  plan-7  O16   0.020
 BFO  plan-7  O17   0.020

