# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 07:02:15 2021
#   Inital geometry file: a 190 line input string
#   Ligand name: N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P](O)(O)=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
 DFJ  DFJ  N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide  ligand  75  46  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DFJ
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
 DFJ  C1    C  CR16  0  -0.272  13.2376  35.0721  10.8641
 DFJ  C2    C  CR6   0  -0.136  12.0364  35.0841  11.5675
 DFJ  C3    C  CR16  0  -0.259  12.0552  35.1738  12.9551
 DFJ  C4    C  CR16  0  -0.293  13.2649  35.2266  13.6297
 DFJ  C5    C  CR6   0   0.137  14.4699  35.2140  12.9365
 DFJ  C6    C  CR16  0  -0.269  14.4408  35.1348  11.5473
 DFJ  C11   C  CT    0   0.546  10.7364  35.0676  10.8299
 DFJ  P12   P  P     0   1.310  10.1368  36.7787  10.4269
 DFJ  F13   F  F     0  -0.334   9.7613  34.4683  11.5694
 DFJ  F14   F  F     0  -0.330  10.8452  34.3575   9.6747
 DFJ  O15   O  OH1   0  -0.732   8.9232  36.5613   9.4170
 DFJ  O16   O  OH1   0  -0.732  11.2177  37.3100   9.3824
 DFJ  O17   O  O     0  -0.678   9.8989  37.5611  11.6560
 DFJ  C20   C  CH2   0  -0.673  15.7840  35.2446  13.6642
 DFJ  C21   C  C     0   0.555  16.3140  33.8305  13.8325
 DFJ  O24   O  O     0  -0.479  15.6831  32.9823  14.4414
 DFJ  N25   N  NH1   0  -0.627  17.5042  33.6030  13.2487
 DFJ  C26   C  CH1   0  -0.214  18.1915  32.3357  13.2741
 DFJ  C27   C  C     0   0.583  19.5981  32.5638  13.8137
 DFJ  O30   O  O     0  -0.470  20.3229  33.4271  13.3480
 DFJ  N31   N  NH1   0  -0.667  19.9858  31.7484  14.8080
 DFJ  C32   C  CH1   0  -0.144  21.2498  31.9396  15.4839
 DFJ  C33   C  C     0   0.512  22.4412  31.8372  14.5309
 DFJ  O34   O  O     0  -0.472  23.4052  32.5722  14.6568
 DFJ  C35   C  CH2   0  -0.574  21.3801  30.8905  16.6001
 DFJ  C37   C  CR6   0   0.137  22.6194  31.0919  17.4218
 DFJ  N40   N  NH2   0  -0.792  22.3764  30.8322  13.6460
 DFJ  C43   C  CR6   0   0.094  19.0379  30.4329  11.8359
 DFJ  C46   C  CR16  0  -0.307  18.6443  29.3356  12.6023
 DFJ  C47   C  CR16  0  -0.238  19.3842  28.1620  12.5946
 DFJ  C48   C  CR16  0  -0.270  20.5264  28.0609  11.8083
 DFJ  C49   C  CR16  0  -0.252  20.9210  29.1422  11.0330
 DFJ  C50   C  CR16  0  -0.308  20.1844  30.3210  11.0546
 DFJ  C56   C  CR16  0  -0.275  23.7829  30.3789  17.1555
 DFJ  C57   C  CR16  0  -0.274  24.9379  30.5988  17.8895
 DFJ  C58   C  CR6   0  -0.134  24.9438  31.5449  18.9098
 DFJ  C59   C  CR16  0  -0.259  23.7790  32.2504  19.1973
 DFJ  C60   C  CR16  0  -0.292  22.6329  32.0255  18.4539
 DFJ  C65   C  CT    0   0.542  26.1815  31.7728  19.7165
 DFJ  F66   F  F     0  -0.332  26.2227  33.0496  20.1894
 DFJ  F67   F  F     0  -0.331  27.2944  31.5990  18.9510
 DFJ  P68   P  P     0   1.316  26.3682  30.6544  21.1901
 DFJ  O69   O  O     0  -0.683  27.6375  30.8680  21.9103
 DFJ  O70   O  OH1   0  -0.734  26.2348  29.1895  20.5802
 DFJ  O71   O  OH1   0  -0.736  25.0029  30.8690  21.9870
 DFJ  C7    C  CH2   0  -0.488  18.2533  31.7159  11.8701
 DFJ  H1    H  HCR6  0   0.272  13.2510  35.0113   9.7842
 DFJ  H3    H  HCR6  0   0.269  11.1364  35.1971  13.5248
 DFJ  H4    H  HCR6  0   0.261  13.2666  35.2907  14.7102
 DFJ  H6    H  HCR6  0   0.262  15.3664  35.1264  10.9845
 DFJ  H15   H  HOH1  0   0.509   8.0530  36.5176   9.8359
 DFJ  H16   H  HOH1  0   0.509  11.9447  37.8116   9.7750
 DFJ  H201  H  HCH2  0   0.298  15.6548  35.6688  14.6621
 DFJ  H202  H  HCH2  0   0.283  16.4966  35.8783  13.1340
 DFJ  H25   H  HNH1  0   0.407  17.9571  34.3582  12.7576
 DFJ  H26   H  HCH1  0   0.284  17.6343  31.6735  13.9369
 DFJ  H31   H  HNH1  0   0.415  19.3098  31.1239  15.2201
 DFJ  H32   H  HCH1  0   0.288  21.2886  32.9384  15.9289
 DFJ  H351  H  HCH2  0   0.274  21.3718  29.8885  16.1645
 DFJ  H352  H  HCH2  0   0.287  20.4984  30.9691  17.2406
 DFJ  H401  H  HNH2  0   0.403  23.1044  30.7183  12.9594
 DFJ  H402  H  HNH2  0   0.404  21.5200  30.3286  13.4847
 DFJ  H46   H  HCR6  0   0.258  17.7485  29.3926  13.2108
 DFJ  H47   H  HCR6  0   0.259  19.0664  27.3231  13.2002
 DFJ  H48   H  HCR6  0   0.259  21.1023  27.1447  11.7992
 DFJ  H49   H  HCR6  0   0.261  21.8076  29.0746  10.4159
 DFJ  H50   H  HCR6  0   0.255  20.5057  31.1645  10.4554
 DFJ  H56   H  HCR6  0   0.260  23.7945  29.6442  16.3601
 DFJ  H57   H  HCR6  0   0.273  25.8278  30.0322  17.6488
 DFJ  H59   H  HCR6  0   0.269  23.7532  32.9804  19.9945
 DFJ  H60   H  HCR6  0   0.261  21.7347  32.5861  18.6842
 DFJ  H70   H  HOH1  0   0.505  25.3503  28.8722  20.3533
 DFJ  H71   H  HOH1  0   0.511  25.0651  31.4341  22.7694
 DFJ  H7C1  H  HCH2  0   0.258  18.6930  32.4385  11.1793
 DFJ  H7C2  H  HCH2  0   0.276  17.2254  31.5432  11.5418

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
 DFJ  C1   C2    aromatic  1.392  0.020  1.392
 DFJ  C1   C6    aromatic  1.385  0.020  1.385
 DFJ  C1   H1    single    0.930  0.020  1.080
 DFJ  C2   C3    aromatic  1.391  0.020  1.391
 DFJ  C2   C11   single    1.495  0.020  1.495
 DFJ  C3   C4    aromatic  1.386  0.020  1.386
 DFJ  C3   H3    single    0.930  0.020  1.080
 DFJ  C4   C5    aromatic  1.390  0.020  1.390
 DFJ  C4   H4    single    0.930  0.020  1.080
 DFJ  C5   C6    aromatic  1.392  0.020  1.392
 DFJ  C5   C20   single    1.502  0.020  1.502
 DFJ  C6   H6    single    0.930  0.020  1.080
 DFJ  C11  P12   single    1.857  0.020  1.857
 DFJ  C11  F13   single    1.363  0.020  1.363
 DFJ  C11  F14   single    1.360  0.020  1.360
 DFJ  P12  O15   single    1.594  0.020  1.594
 DFJ  P12  O16   single    1.594  0.020  1.594
 DFJ  P12  O17   double    1.476  0.020  1.476
 DFJ  O15  H15   single    0.850  0.020  0.980
 DFJ  O16  H16   single    0.850  0.020  0.980
 DFJ  C20  C21   single    1.520  0.020  1.520
 DFJ  C20  H201  single    0.970  0.020  1.090
 DFJ  C20  H202  single    0.970  0.020  1.090
 DFJ  C21  O24   double    1.220  0.020  1.220
 DFJ  C21  N25   single    1.345  0.020  1.345
 DFJ  N25  C26   single    1.442  0.020  1.442
 DFJ  N25  H25   single    0.860  0.020  1.020
 DFJ  C26  C27   single    1.524  0.020  1.524
 DFJ  C26  C7    single    1.536  0.020  1.536
 DFJ  C26  H26   single    0.970  0.020  1.090
 DFJ  C27  O30   double    1.220  0.020  1.220
 DFJ  C27  N31   single    1.343  0.020  1.343
 DFJ  N31  C32   single    1.446  0.020  1.446
 DFJ  N31  H31   single    0.860  0.020  1.020
 DFJ  C32  C33   single    1.529  0.020  1.529
 DFJ  C32  C35   single    1.537  0.020  1.537
 DFJ  C32  H32   single    0.970  0.020  1.090
 DFJ  C33  O34   double    1.219  0.020  1.219
 DFJ  C33  N40   single    1.341  0.020  1.341
 DFJ  C35  C37   single    1.501  0.020  1.501
 DFJ  C35  H351  single    0.970  0.020  1.090
 DFJ  C35  H352  single    0.970  0.020  1.090
 DFJ  C37  C56   aromatic  1.390  0.020  1.390
 DFJ  C37  C60   aromatic  1.392  0.020  1.392
 DFJ  N40  H401  single    0.860  0.020  1.020
 DFJ  N40  H402  single    0.860  0.020  1.020
 DFJ  C43  C46   aromatic  1.395  0.020  1.395
 DFJ  C43  C50   aromatic  1.392  0.020  1.392
 DFJ  C43  C7    single    1.504  0.020  1.504
 DFJ  C46  C47   aromatic  1.387  0.020  1.387
 DFJ  C46  H46   single    0.930  0.020  1.080
 DFJ  C47  C48   aromatic  1.390  0.020  1.390
 DFJ  C47  H47   single    0.930  0.020  1.080
 DFJ  C48  C49   aromatic  1.388  0.020  1.388
 DFJ  C48  H48   single    0.930  0.020  1.080
 DFJ  C49  C50   aromatic  1.390  0.020  1.390
 DFJ  C49  H49   single    0.930  0.020  1.080
 DFJ  C50  H50   single    0.930  0.020  1.080
 DFJ  C56  C57   aromatic  1.386  0.020  1.386
 DFJ  C56  H56   single    0.930  0.020  1.080
 DFJ  C57  C58   aromatic  1.392  0.020  1.392
 DFJ  C57  H57   single    0.930  0.020  1.080
 DFJ  C58  C59   aromatic  1.392  0.020  1.392
 DFJ  C58  C65   single    1.495  0.020  1.495
 DFJ  C59  C60   aromatic  1.384  0.020  1.384
 DFJ  C59  H59   single    0.930  0.020  1.080
 DFJ  C60  H60   single    0.930  0.020  1.080
 DFJ  C65  F66   single    1.362  0.020  1.362
 DFJ  C65  F67   single    1.362  0.020  1.362
 DFJ  C65  P68   single    1.859  0.020  1.859
 DFJ  P68  O69   double    1.475  0.020  1.475
 DFJ  P68  O70   single    1.592  0.020  1.592
 DFJ  P68  O71   single    1.595  0.020  1.595
 DFJ  O70  H70   single    0.850  0.020  0.980
 DFJ  O71  H71   single    0.850  0.020  0.980
 DFJ  C7   H7C1  single    0.970  0.020  1.090
 DFJ  C7   H7C2  single    0.970  0.020  1.090

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
 DFJ  H1    C1   C6    118.97  3.000
 DFJ  H1    C1   C2    121.04  3.000
 DFJ  C6    C1   C2    120.00  3.000
 DFJ  C11   C2   C3    120.32  3.000
 DFJ  C11   C2   C1    120.07  3.000
 DFJ  C3    C2   C1    119.54  3.000
 DFJ  H3    C3   C4    118.97  3.000
 DFJ  H3    C3   C2    121.04  3.000
 DFJ  C4    C3   C2    119.99  3.000
 DFJ  H4    C4   C5    119.80  3.000
 DFJ  H4    C4   C3    119.31  3.000
 DFJ  C5    C4   C3    120.89  3.000
 DFJ  C20   C5   C6    120.20  3.000
 DFJ  C20   C5   C4    121.09  3.000
 DFJ  C6    C5   C4    118.69  3.000
 DFJ  H6    C6   C5    120.07  3.000
 DFJ  H6    C6   C1    119.05  3.000
 DFJ  C5    C6   C1    120.88  3.000
 DFJ  F14   C11  F13   106.77  3.000
 DFJ  F14   C11  P12   108.81  3.000
 DFJ  F13   C11  P12   106.97  3.000
 DFJ  F14   C11  C2    110.81  3.000
 DFJ  F13   C11  C2    111.07  3.000
 DFJ  P12   C11  C2    112.18  3.000
 DFJ  O17   P12  O16   118.56  3.000
 DFJ  O17   P12  O15   118.50  3.000
 DFJ  O16   P12  O15    98.42  3.000
 DFJ  O17   P12  C11   111.08  3.000
 DFJ  O16   P12  C11   103.32  3.000
 DFJ  O15   P12  C11   104.93  3.000
 DFJ  H15   O15  P12   114.64  3.000
 DFJ  H16   O16  P12   114.63  3.000
 DFJ  H202  C20  H201  107.20  3.000
 DFJ  H202  C20  C21   111.50  3.000
 DFJ  H201  C20  C21   107.55  3.000
 DFJ  H202  C20  C5    110.34  3.000
 DFJ  H201  C20  C5    110.31  3.000
 DFJ  C21   C20  C5    109.86  3.000
 DFJ  N25   C21  O24   123.83  3.000
 DFJ  N25   C21  C20   114.70  3.000
 DFJ  O24   C21  C20   121.46  3.000
 DFJ  H25   N25  C26   116.92  3.000
 DFJ  H25   N25  C21   118.83  3.000
 DFJ  C26   N25  C21   124.24  3.000
 DFJ  H26   C26  C7    109.34  3.000
 DFJ  H26   C26  C27   110.33  3.000
 DFJ  C7    C26  C27   110.30  3.000
 DFJ  H26   C26  N25   107.52  3.000
 DFJ  C7    C26  N25   110.96  3.000
 DFJ  C27   C26  N25   108.34  3.000
 DFJ  N31   C27  O30   122.74  3.000
 DFJ  N31   C27  C26   115.96  3.000
 DFJ  O30   C27  C26   121.29  3.000
 DFJ  H31   N31  C32   118.48  3.000
 DFJ  H31   N31  C27   119.01  3.000
 DFJ  C32   N31  C27   121.21  3.000
 DFJ  H32   C32  C35   108.95  3.000
 DFJ  H32   C32  C33   106.68  3.000
 DFJ  C35   C32  C33   109.92  3.000
 DFJ  H32   C32  N31   109.99  3.000
 DFJ  C35   C32  N31   108.86  3.000
 DFJ  C33   C32  N31   112.39  3.000
 DFJ  N40   C33  O34   123.95  3.000
 DFJ  N40   C33  C32   115.09  3.000
 DFJ  O34   C33  C32   120.76  3.000
 DFJ  H352  C35  H351  107.07  3.000
 DFJ  H352  C35  C37   109.62  3.000
 DFJ  H351  C35  C37   110.35  3.000
 DFJ  H352  C35  C32   107.94  3.000
 DFJ  H351  C35  C32   109.62  3.000
 DFJ  C37   C35  C32   112.08  3.000
 DFJ  C60   C37  C56   118.55  3.000
 DFJ  C60   C37  C35   120.27  3.000
 DFJ  C56   C37  C35   121.16  3.000
 DFJ  H402  N40  H401  116.69  3.000
 DFJ  H402  N40  C33   121.47  3.000
 DFJ  H401  N40  C33   119.99  3.000
 DFJ  C7    C43  C50   120.73  3.000
 DFJ  C7    C43  C46   120.74  3.000
 DFJ  C50   C43  C46   118.52  3.000
 DFJ  H46   C46  C47   119.22  3.000
 DFJ  H46   C46  C43   120.00  3.000
 DFJ  C47   C46  C43   120.78  3.000
 DFJ  H47   C47  C48   120.09  3.000
 DFJ  H47   C47  C46   119.73  3.000
 DFJ  C48   C47  C46   120.18  3.000
 DFJ  H48   C48  C49   120.24  3.000
 DFJ  H48   C48  C47   120.23  3.000
 DFJ  C49   C48  C47   119.53  3.000
 DFJ  H49   C49  C50   119.73  3.000
 DFJ  H49   C49  C48   120.18  3.000
 DFJ  C50   C49  C48   120.09  3.000
 DFJ  H50   C50  C49   119.63  3.000
 DFJ  H50   C50  C43   119.48  3.000
 DFJ  C49   C50  C43   120.89  3.000
 DFJ  H56   C56  C57   119.19  3.000
 DFJ  H56   C56  C37   119.84  3.000
 DFJ  C57   C56  C37   120.97  3.000
 DFJ  H57   C57  C58   121.04  3.000
 DFJ  H57   C57  C56   118.98  3.000
 DFJ  C58   C57  C56   119.98  3.000
 DFJ  C65   C58  C59   120.27  3.000
 DFJ  C65   C58  C57   120.19  3.000
 DFJ  C59   C58  C57   119.51  3.000
 DFJ  H59   C59  C60   119.07  3.000
 DFJ  H59   C59  C58   120.96  3.000
 DFJ  C60   C59  C58   119.97  3.000
 DFJ  H60   C60  C59   119.21  3.000
 DFJ  H60   C60  C37   119.78  3.000
 DFJ  C59   C60  C37   121.01  3.000
 DFJ  P68   C65  F67   106.65  3.000
 DFJ  P68   C65  F66   106.60  3.000
 DFJ  F67   C65  F66   106.86  3.000
 DFJ  P68   C65  C58   114.78  3.000
 DFJ  F67   C65  C58   110.72  3.000
 DFJ  F66   C65  C58   110.81  3.000
 DFJ  O71   P68  O70   104.09  3.000
 DFJ  O71   P68  O69   118.23  3.000
 DFJ  O70   P68  O69   113.10  3.000
 DFJ  O71   P68  C65   103.24  3.000
 DFJ  O70   P68  C65   103.97  3.000
 DFJ  O69   P68  C65   112.72  3.000
 DFJ  H70   O70  P68   117.93  3.000
 DFJ  H71   O71  P68   115.32  3.000
 DFJ  H7C2  C7   H7C1  107.05  3.000
 DFJ  H7C2  C7   C43   110.43  3.000
 DFJ  H7C1  C7   C43   109.87  3.000
 DFJ  H7C2  C7   C26   107.49  3.000
 DFJ  H7C1  C7   C26   109.11  3.000
 DFJ  C43   C7   C26   112.70  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
 DFJ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 DFJ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 DFJ  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 DFJ  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 DFJ  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 DFJ  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 DFJ  CONST_07  C58   C57  C56  C37    0.00   0.0  0
 DFJ  CONST_08  C58   C59  C60  C37    0.00   0.0  0
 DFJ  CONST_09  C48   C47  C46  C43    0.00   0.0  0
 DFJ  CONST_10  C48   C49  C50  C43    0.00   0.0  0
 DFJ  CONST_11  C49   C50  C43  C46    0.00   0.0  0
 DFJ  CONST_12  C49   C48  C47  C46    0.00   0.0  0
 DFJ  CONST_13  C50   C43  C46  C47    0.00   0.0  0
 DFJ  CONST_14  C50   C49  C48  C47    0.00   0.0  0
 DFJ  CONST_15  C59   C60  C37  C56    0.00   0.0  0
 DFJ  CONST_16  C59   C58  C57  C56    0.00   0.0  0
 DFJ  CONST_17  C60   C37  C56  C57    0.00   0.0  0
 DFJ  CONST_18  C60   C59  C58  C57    0.00   0.0  0
 DFJ  CONST_19  C20   C5   C6   C1   180.00   0.0  0
 DFJ  CONST_20  C20   C5   C4   C3   180.00   0.0  0
 DFJ  CONST_21  C11   C2   C3   C4   180.00   0.0  0
 DFJ  CONST_22  C11   C2   C1   C6   180.00   0.0  0
 DFJ  CONST_23  C57   C56  C37  C35  180.00   0.0  0
 DFJ  CONST_24  C59   C60  C37  C35  180.00   0.0  0
 DFJ  CONST_25  C7    C43  C46  C47  180.00   0.0  0
 DFJ  CONST_26  C7    C43  C50  C49  180.00   0.0  0
 DFJ  CONST_27  C65   C58  C57  C56  180.00   0.0  0
 DFJ  CONST_28  C65   C58  C59  C60  180.00   0.0  0
 DFJ  CONST_29  H3    C3   C2   C1   180.00   0.0  0
 DFJ  CONST_30  H6    C6   C1   C2   180.00   0.0  0
 DFJ  CONST_31  H4    C4   C3   C2   180.00   0.0  0
 DFJ  CONST_32  H1    C1   C2   C3   180.00   0.0  0
 DFJ  CONST_33  H57   C57  C56  C37  180.00   0.0  0
 DFJ  CONST_34  H59   C59  C60  C37  180.00   0.0  0
 DFJ  CONST_35  H47   C47  C46  C43  180.00   0.0  0
 DFJ  CONST_36  H49   C49  C50  C43  180.00   0.0  0
 DFJ  CONST_37  H50   C50  C43  C46  180.00   0.0  0
 DFJ  CONST_38  H48   C48  C47  C46  180.00   0.0  0
 DFJ  CONST_39  H46   C46  C47  C48  180.00   0.0  0
 DFJ  CONST_40  H60   C60  C37  C56  180.00   0.0  0
 DFJ  CONST_41  H56   C56  C57  C58  180.00   0.0  0
 DFJ  CONST_42  C26   N25  C21  C20  180.00   0.0  0
 DFJ  CONST_43  C26   N25  C21  O24    0.00   0.0  0
 DFJ  CONST_44  C32   N31  C27  C26  180.00   0.0  0
 DFJ  CONST_45  C32   N31  C27  O30    0.00   0.0  0
 DFJ  CONST_46  H25   N25  C21  C20    0.00   0.0  0
 DFJ  CONST_47  H31   N31  C27  C26    0.00   0.0  0
 DFJ  CONST_48  H401  N40  C33  C32  180.00   0.0  0
 DFJ  CONST_49  H402  N40  C33  C32    0.00   0.0  0
 DFJ  Var_01    P12   C11  C2   C1   -89.12  30.0  2
 DFJ  Var_02    C21   C20  C5   C4    95.71  30.0  2
 DFJ  Var_03    C46   C43  C7   C26   60.26  30.0  2
 DFJ  Var_04    C56   C37  C35  C32  -96.32  30.0  2
 DFJ  Var_05    F66   C65  C58  C57  151.99  30.0  2
 DFJ  Var_06    O15   P12  C11  C2   169.31  30.0  3
 DFJ  Var_07    O24   C21  C20  C5   -59.92  30.0  3
 DFJ  Var_08    O69   P68  C65  C58  176.89  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
 DFJ  chir_01  C26  N25  C27  C7   positiv
 DFJ  chir_02  C32  N31  C33  C35  positiv

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
 DFJ  plan-1  C1    0.020
 DFJ  plan-1  C2    0.020
 DFJ  plan-1  C3    0.020
 DFJ  plan-1  C4    0.020
 DFJ  plan-1  C5    0.020
 DFJ  plan-1  C6    0.020
 DFJ  plan-1  C11   0.020
 DFJ  plan-1  C20   0.020
 DFJ  plan-1  H1    0.020
 DFJ  plan-1  H3    0.020
 DFJ  plan-1  H4    0.020
 DFJ  plan-1  H6    0.020
 DFJ  plan-2  C35   0.020
 DFJ  plan-2  C37   0.020
 DFJ  plan-2  C56   0.020
 DFJ  plan-2  C57   0.020
 DFJ  plan-2  C58   0.020
 DFJ  plan-2  C59   0.020
 DFJ  plan-2  C60   0.020
 DFJ  plan-2  C65   0.020
 DFJ  plan-2  H56   0.020
 DFJ  plan-2  H57   0.020
 DFJ  plan-2  H59   0.020
 DFJ  plan-2  H60   0.020
 DFJ  plan-3  C43   0.020
 DFJ  plan-3  C46   0.020
 DFJ  plan-3  C47   0.020
 DFJ  plan-3  C48   0.020
 DFJ  plan-3  C49   0.020
 DFJ  plan-3  C50   0.020
 DFJ  plan-3  C7    0.020
 DFJ  plan-3  H46   0.020
 DFJ  plan-3  H47   0.020
 DFJ  plan-3  H48   0.020
 DFJ  plan-3  H49   0.020
 DFJ  plan-3  H50   0.020
 DFJ  plan-4  C20   0.020
 DFJ  plan-4  C21   0.020
 DFJ  plan-4  O24   0.020
 DFJ  plan-4  N25   0.020
 DFJ  plan-4  C26   0.020
 DFJ  plan-4  H25   0.020
 DFJ  plan-5  C26   0.020
 DFJ  plan-5  C27   0.020
 DFJ  plan-5  O30   0.020
 DFJ  plan-5  N31   0.020
 DFJ  plan-5  C32   0.020
 DFJ  plan-5  H31   0.020
 DFJ  plan-6  C32   0.020
 DFJ  plan-6  C33   0.020
 DFJ  plan-6  O34   0.020
 DFJ  plan-6  N40   0.020
 DFJ  plan-6  H401  0.020
 DFJ  plan-6  H402  0.020

