# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:57:26 2022
#   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  71  46  .  2022-08-10  2022-08-10
;
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  C1     0  -0.260  13.2387  35.2991  10.9005
 DFJ  C2    C  C      0  -0.117  12.0417  35.2556  11.6108
 DFJ  C3    C  C1     0  -0.244  12.1031  35.1709  13.0003
 DFJ  C4    C  C1     0  -0.248  13.3244  35.1090  13.6567
 DFJ  C5    C  C      0   0.098  14.5196  35.1391  12.9469
 DFJ  C6    C  C1     0  -0.249  14.4571  35.2347  11.5599
 DFJ  C11   C  CT     0   0.470  10.7249  35.3354  10.8981
 DFJ  P12   P  P      0   1.055  10.0729  37.0854  10.5386
 DFJ  F13   F  F      0  -0.426   9.7986  34.6324  11.6446
 DFJ  F14   F  F      0  -0.393  10.8212  34.6127   9.7207
 DFJ  O15   O  OP    -1  -0.957   8.7219  36.8305   9.8756
 DFJ  O16   O  OP    -1  -0.873  11.1440  37.6634   9.6178
 DFJ  O17   O  O      0  -0.835  10.0031  37.6942  11.9357
 DFJ  C20   C  CH2    0  -0.676  15.8495  35.0529  13.6452
 DFJ  C21   C  C      0   0.548  16.3686  33.6228  13.6719
 DFJ  O24   O  O      0  -0.658  15.7015  32.7061  14.1217
 DFJ  N25   N  NH1    0  -0.503  17.6045  33.4586  13.1592
 DFJ  C26   C  CH1    0  -0.138  18.2988  32.1929  13.0951
 DFJ  C27   C  C      0   0.564  19.6958  32.3800  13.6834
 DFJ  O30   O  O      0  -0.483  20.4683  33.2090  13.2294
 DFJ  N31   N  NH1    0  -0.704  20.0083  31.5967  14.7280
 DFJ  C32   C  CH1    0  -0.175  21.2647  31.7405  15.4322
 DFJ  C33   C  C      0   0.511  22.4693  31.4297  14.5426
 DFJ  O34   O  O      0  -0.503  23.4975  32.0789  14.6264
 DFJ  C35   C  CH2    0  -0.548  21.2574  30.8235  16.6680
 DFJ  C37   C  CR6    0   0.061  22.5077  30.9612  17.4919
 DFJ  N40   N  NH2    0  -0.747  22.3240  30.3609  13.7472
 DFJ  C43   C  C      0   0.029  19.2494  30.4683  11.4964
 DFJ  C46   C  C1     0  -0.270  18.9141  29.2796  12.1448
 DFJ  C47   C  C1     0  -0.270  19.7187  28.1549  12.0258
 DFJ  C48   C  C1     0  -0.281  20.8708  28.1982  11.2494
 DFJ  C49   C  C1     0  -0.255  21.2126  29.3750  10.5984
 DFJ  C50   C  C1     0  -0.262  20.4091  30.5010  10.7272
 DFJ  C56   C  CR16   0  -0.243  23.5154  30.0031  17.4534
 DFJ  C57   C  CR16   0  -0.310  24.6946  30.1747  18.1666
 DFJ  C58   C  CR6    0   0.008  24.9000  31.3145  18.9394
 DFJ  C59   C  CR16   0  -0.319  23.8792  32.2607  19.0015
 DFJ  C60   C  CR16   0  -0.262  22.7074  32.0880  18.2826
 DFJ  C65   C  CT     0   0.427  26.1731  31.5075  19.7086
 DFJ  F66   F  F      0  -0.446  26.4677  32.8603  19.7234
 DFJ  F67   F  F      0  -0.363  27.2130  30.9573  18.9782
 DFJ  P68   P  P      0   1.126  26.1743  30.8214  21.4794
 DFJ  O69   O  O      0  -0.917  27.5656  31.1705  22.0017
 DFJ  O70   O  OP    -1  -0.936  25.9206  29.3305  21.2712
 DFJ  O71   O  OP    -1  -0.815  25.0297  31.5910  22.1323
 DFJ  C7    C  CH2    0  -0.540  18.3942  31.6966  11.6450
 DFJ  H1    H  H      0   0.270  13.2293  35.3729   9.8218
 DFJ  H3    H  H      0   0.263  11.1949  35.1480  13.5873
 DFJ  H4    H  H      0   0.265  13.3461  35.0433  14.7379
 DFJ  H6    H  H      0   0.266  15.3754  35.2685  10.9841
 DFJ  H201  H  HCH2   0   0.285  15.7528  35.3814  14.6828
 DFJ  H202  H  HCH2   0   0.256  16.5677  35.7231  13.1688
 DFJ  H25   H  HNH1   0   0.421  18.0760  34.2566  12.7633
 DFJ  H26   H  HCH1   0   0.298  17.7289  31.4775  13.6889
 DFJ  H31   H  HNH1   0   0.409  19.3146  30.9636  15.0943
 DFJ  H32   H  HCH1   0   0.306  21.3829  32.7750  15.7668
 DFJ  H351  H  HCH2   0   0.251  21.1181  29.7871  16.3509
 DFJ  H352  H  HCH2   0   0.290  20.3855  31.0937  17.2704
 DFJ  H401  H  HNH2   0   0.422  23.0591  30.1035  13.1089
 DFJ  H402  H  HNH2   0   0.399  21.4350  29.9023  13.6284
 DFJ  H46   H  H      0   0.282  18.0141  29.2293  12.7478
 DFJ  H47   H  H      0   0.269  19.4445  27.2416  12.5384
 DFJ  H48   H  H      0   0.256  21.4985  27.3212  11.1581
 DFJ  H49   H  H      0   0.268  22.1135  29.4229  10.0005
 DFJ  H50   H  H      0   0.276  20.6902  31.4193  10.2259
 DFJ  H56   H  HCR6   0   0.271  23.3816  29.1098  16.8541
 DFJ  H57   H  HCR6   0   0.255  25.4525  29.4056  18.1129
 DFJ  H59   H  HCR6   0   0.263  23.9905  33.1471  19.6097
 DFJ  H60   H  HCR6   0   0.255  21.9301  32.8413  18.3499
 DFJ  H7C1  H  HCH2   0   0.272  18.7900  32.5019  11.0226
 DFJ  H7C2  H  HCH2   0   0.262  17.3769  31.4986  11.2981

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  1.393  0.020  1.393
 DFJ  C1   C6    aromatic  1.387  0.020  1.387
 DFJ  C1   H1    single    0.930  0.020  1.080
 DFJ  C2   C3    aromatic  1.393  0.020  1.393
 DFJ  C2   C11   single    1.499  0.020  1.499
 DFJ  C3   C4    aromatic  1.388  0.020  1.388
 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    1.505  0.020  1.505
 DFJ  C6   H6    single    0.930  0.020  1.080
 DFJ  C11  P12   single    1.902  0.020  1.902
 DFJ  C11  F13   single    1.382  0.020  1.382
 DFJ  C11  F14   single    1.385  0.020  1.385
 DFJ  P12  O15   deloc     1.526  0.020  1.526
 DFJ  P12  O16   deloc     1.526  0.020  1.526
 DFJ  P12  O17   deloc     1.526  0.020  1.526
 DFJ  C20  C21   single    1.522  0.020  1.522
 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    1.348  0.020  1.348
 DFJ  N25  C26   single    1.445  0.020  1.445
 DFJ  N25  H25   single    0.860  0.020  1.020
 DFJ  C26  C27   single    1.527  0.020  1.527
 DFJ  C26  C7    single    1.536  0.020  1.536
 DFJ  C26  H26   single    0.970  0.020  1.090
 DFJ  C27  O30   double    1.221  0.020  1.221
 DFJ  C27  N31   single    1.342  0.020  1.342
 DFJ  N31  C32   single    1.447  0.020  1.447
 DFJ  N31  H31   single    0.860  0.020  1.020
 DFJ  C32  C33   single    1.529  0.020  1.529
 DFJ  C32  C35   single    1.539  0.020  1.539
 DFJ  C32  H32   single    0.970  0.020  1.090
 DFJ  C33  O34   double    1.219  0.020  1.219
 DFJ  C33  N40   single    1.340  0.020  1.340
 DFJ  C35  C37   single    1.504  0.020  1.504
 DFJ  C35  H351  single    0.970  0.020  1.090
 DFJ  C35  H352  single    0.970  0.020  1.090
 DFJ  C37  C56   aromatic  1.391  0.020  1.391
 DFJ  C37  C60   aromatic  1.391  0.020  1.391
 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  1.388  0.020  1.388
 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  1.389  0.020  1.389
 DFJ  C49  H49   single    0.930  0.020  1.080
 DFJ  C50  H50   single    0.930  0.020  1.080
 DFJ  C56  C57   aromatic  1.389  0.020  1.389
 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  1.393  0.020  1.393
 DFJ  C58  C65   single    1.500  0.020  1.500
 DFJ  C59  C60   aromatic  1.386  0.020  1.386
 DFJ  C59  H59   single    0.930  0.020  1.080
 DFJ  C60  H60   single    0.930  0.020  1.080
 DFJ  C65  F66   single    1.385  0.020  1.385
 DFJ  C65  F67   single    1.385  0.020  1.385
 DFJ  C65  P68   single    1.899  0.020  1.899
 DFJ  P68  O69   deloc     1.527  0.020  1.527
 DFJ  P68  O70   deloc     1.527  0.020  1.527
 DFJ  P68  O71   deloc     1.526  0.020  1.526
 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    119.02  3.000
 DFJ  H1    C1   C2    120.23  3.000
 DFJ  C6    C1   C2    120.74  3.000
 DFJ  C11   C2   C3    121.06  3.000
 DFJ  C11   C2   C1    120.72  3.000
 DFJ  C3    C2   C1    118.20  3.000
 DFJ  H3    C3   C4    118.76  3.000
 DFJ  H3    C3   C2    120.36  3.000
 DFJ  C4    C3   C2    120.87  3.000
 DFJ  H4    C4   C5    119.57  3.000
 DFJ  H4    C4   C3    119.50  3.000
 DFJ  C5    C4   C3    120.93  3.000
 DFJ  C20   C5   C6    120.40  3.000
 DFJ  C20   C5   C4    121.45  3.000
 DFJ  C6    C5   C4    118.14  3.000
 DFJ  H6    C6   C5    119.56  3.000
 DFJ  H6    C6   C1    119.34  3.000
 DFJ  C5    C6   C1    121.09  3.000
 DFJ  F14   C11  F13   103.91  3.000
 DFJ  F14   C11  P12   110.08  3.000
 DFJ  F13   C11  P12   109.90  3.000
 DFJ  F14   C11  C2    108.37  3.000
 DFJ  F13   C11  C2    107.75  3.000
 DFJ  P12   C11  C2    116.10  3.000
 DFJ  O17   P12  O16   115.69  3.000
 DFJ  O17   P12  O15   115.08  3.000
 DFJ  O16   P12  O15   114.98  3.000
 DFJ  O17   P12  C11   102.11  3.000
 DFJ  O16   P12  C11   102.82  3.000
 DFJ  O15   P12  C11   103.41  3.000
 DFJ  H202  C20  H201  106.74  3.000
 DFJ  H202  C20  C21   111.11  3.000
 DFJ  H201  C20  C21   107.22  3.000
 DFJ  H202  C20  C5    110.11  3.000
 DFJ  H201  C20  C5    110.19  3.000
 DFJ  C21   C20  C5    111.32  3.000
 DFJ  N25   C21  O24   123.38  3.000
 DFJ  N25   C21  C20   114.87  3.000
 DFJ  O24   C21  C20   121.76  3.000
 DFJ  H25   N25  C26   116.83  3.000
 DFJ  H25   N25  C21   118.80  3.000
 DFJ  C26   N25  C21   124.34  3.000
 DFJ  H26   C26  C7    109.55  3.000
 DFJ  H26   C26  C27   110.40  3.000
 DFJ  C7    C26  C27   110.28  3.000
 DFJ  H26   C26  N25   107.41  3.000
 DFJ  C7    C26  N25   110.78  3.000
 DFJ  C27   C26  N25   108.37  3.000
 DFJ  N31   C27  O30   122.57  3.000
 DFJ  N31   C27  C26   116.18  3.000
 DFJ  O30   C27  C26   121.25  3.000
 DFJ  H31   N31  C32   118.88  3.000
 DFJ  H31   N31  C27   119.27  3.000
 DFJ  C32   N31  C27   121.51  3.000
 DFJ  H32   C32  C35   108.57  3.000
 DFJ  H32   C32  C33   106.56  3.000
 DFJ  C35   C32  C33   110.47  3.000
 DFJ  H32   C32  N31   109.67  3.000
 DFJ  C35   C32  N31   109.11  3.000
 DFJ  C33   C32  N31   112.36  3.000
 DFJ  N40   C33  O34   123.85  3.000
 DFJ  N40   C33  C32   114.95  3.000
 DFJ  O34   C33  C32   121.08  3.000
 DFJ  H352  C35  H351  107.01  3.000
 DFJ  H352  C35  C37   109.78  3.000
 DFJ  H351  C35  C37   110.59  3.000
 DFJ  H352  C35  C32   107.39  3.000
 DFJ  H351  C35  C32   109.44  3.000
 DFJ  C37   C35  C32   112.43  3.000
 DFJ  C60   C37  C56   118.02  3.000
 DFJ  C60   C37  C35   120.33  3.000
 DFJ  C56   C37  C35   121.61  3.000
 DFJ  H402  N40  H401  116.94  3.000
 DFJ  H402  N40  C33   121.92  3.000
 DFJ  H401  N40  C33   120.06  3.000
 DFJ  C7    C43  C50   120.60  3.000
 DFJ  C7    C43  C46   120.88  3.000
 DFJ  C50   C43  C46   118.50  3.000
 DFJ  H46   C46  C47   119.41  3.000
 DFJ  H46   C46  C43   119.84  3.000
 DFJ  C47   C46  C43   120.75  3.000
 DFJ  H47   C47  C48   120.05  3.000
 DFJ  H47   C47  C46   119.75  3.000
 DFJ  C48   C47  C46   120.21  3.000
 DFJ  H48   C48  C49   120.31  3.000
 DFJ  H48   C48  C47   120.17  3.000
 DFJ  C49   C48  C47   119.51  3.000
 DFJ  H49   C49  C50   119.79  3.000
 DFJ  H49   C49  C48   120.11  3.000
 DFJ  C50   C49  C48   120.09  3.000
 DFJ  H50   C50  C49   119.61  3.000
 DFJ  H50   C50  C43   119.46  3.000
 DFJ  C49   C50  C43   120.93  3.000
 DFJ  H56   C56  C57   119.38  3.000
 DFJ  H56   C56  C37   119.57  3.000
 DFJ  C57   C56  C37   121.05  3.000
 DFJ  H57   C57  C58   120.44  3.000
 DFJ  H57   C57  C56   118.80  3.000
 DFJ  C58   C57  C56   120.76  3.000
 DFJ  C65   C58  C59   120.78  3.000
 DFJ  C65   C58  C57   121.01  3.000
 DFJ  C59   C58  C57   118.20  3.000
 DFJ  H59   C59  C60   118.77  3.000
 DFJ  H59   C59  C58   120.44  3.000
 DFJ  C60   C59  C58   120.79  3.000
 DFJ  H60   C60  C59   119.17  3.000
 DFJ  H60   C60  C37   119.67  3.000
 DFJ  C59   C60  C37   121.15  3.000
 DFJ  P68   C65  F67   110.36  3.000
 DFJ  P68   C65  F66   110.05  3.000
 DFJ  F67   C65  F66   103.53  3.000
 DFJ  P68   C65  C58   115.61  3.000
 DFJ  F67   C65  C58   108.41  3.000
 DFJ  F66   C65  C58   108.17  3.000
 DFJ  O71   P68  O70   115.23  3.000
 DFJ  O71   P68  O69   114.96  3.000
 DFJ  O70   P68  O69   114.93  3.000
 DFJ  O71   P68  C65   102.49  3.000
 DFJ  O70   P68  C65   103.03  3.000
 DFJ  O69   P68  C65   103.71  3.000
 DFJ  H7C2  C7   H7C1  106.86  3.000
 DFJ  H7C2  C7   C43   110.49  3.000
 DFJ  H7C1  C7   C43   109.87  3.000
 DFJ  H7C2  C7   C26   107.49  3.000
 DFJ  H7C1  C7   C26   108.80  3.000
 DFJ  C43   C7   C26   113.11  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  H6    C6   C5   C4    180.00   0.0  0
 DFJ  CONST_34  H3    C3   C4   C5    180.00   0.0  0
 DFJ  CONST_35  H1    C1   C6   C5    180.00   0.0  0
 DFJ  CONST_36  H4    C4   C5   C6    180.00   0.0  0
 DFJ  CONST_37  H57   C57  C56  C37   180.00   0.0  0
 DFJ  CONST_38  H59   C59  C60  C37   180.00   0.0  0
 DFJ  CONST_39  H47   C47  C46  C43   180.00   0.0  0
 DFJ  CONST_40  H49   C49  C50  C43   180.00   0.0  0
 DFJ  CONST_41  H50   C50  C43  C46   180.00   0.0  0
 DFJ  CONST_42  H48   C48  C47  C46   180.00   0.0  0
 DFJ  CONST_43  H49   C49  C48  C47   180.00   0.0  0
 DFJ  CONST_44  H46   C46  C47  C48   180.00   0.0  0
 DFJ  CONST_45  H50   C50  C49  C48   180.00   0.0  0
 DFJ  CONST_46  H47   C47  C48  C49   180.00   0.0  0
 DFJ  CONST_47  H46   C46  C43  C50   180.00   0.0  0
 DFJ  CONST_48  H48   C48  C49  C50   180.00   0.0  0
 DFJ  CONST_49  H60   C60  C37  C56   180.00   0.0  0
 DFJ  CONST_50  H59   C59  C58  C57   180.00   0.0  0
 DFJ  CONST_51  H56   C56  C57  C58   180.00   0.0  0
 DFJ  CONST_52  H60   C60  C59  C58   180.00   0.0  0
 DFJ  CONST_53  H57   C57  C58  C59   180.00   0.0  0
 DFJ  CONST_54  H56   C56  C37  C60   180.00   0.0  0
 DFJ  CONST_55  C26   N25  C21  C20   180.00   0.0  0
 DFJ  CONST_56  C26   N25  C21  O24     0.00   0.0  0
 DFJ  CONST_57  C32   N31  C27  C26   180.00   0.0  0
 DFJ  CONST_58  C32   N31  C27  O30     0.00   0.0  0
 DFJ  CONST_59  H25   N25  C21  C20     0.00   0.0  0
 DFJ  CONST_60  H25   N25  C21  O24   180.00   0.0  0
 DFJ  CONST_61  H31   N31  C27  C26     0.00   0.0  0
 DFJ  CONST_62  H31   N31  C27  O30   180.00   0.0  0
 DFJ  CONST_63  H401  N40  C33  C32   180.00   0.0  0
 DFJ  CONST_64  H402  N40  C33  C32     0.00   0.0  0
 DFJ  CONST_65  H401  N40  C33  O34     0.00   0.0  0
 DFJ  CONST_66  H402  N40  C33  O34   180.00   0.0  0
 DFJ  Var_01    P12   C11  C2   C1    -85.90  30.0  2
 DFJ  Var_02    F13   C11  C2   C1    150.40  30.0  2
 DFJ  Var_03    F14   C11  C2   C1     38.54  30.0  2
 DFJ  Var_04    P12   C11  C2   C3     92.43  30.0  2
 DFJ  Var_05    F13   C11  C2   C3    -31.27  30.0  2
 DFJ  Var_06    F14   C11  C2   C3   -143.13  30.0  2
 DFJ  Var_07    C21   C20  C5   C4     95.36  30.0  2
 DFJ  Var_08    C21   C20  C5   C6    -83.81  30.0  2
 DFJ  Var_09    C46   C43  C7   C26    61.23  30.0  2
 DFJ  Var_10    C50   C43  C7   C26  -117.55  30.0  2
 DFJ  Var_11    C56   C37  C35  C32  -103.58  30.0  2
 DFJ  Var_12    C60   C37  C35  C32    74.02  30.0  2
 DFJ  Var_13    F66   C65  C58  C57   146.18  30.0  2
 DFJ  Var_14    F67   C65  C58  C57    34.54  30.0  2
 DFJ  Var_15    P68   C65  C58  C57   -89.94  30.0  2
 DFJ  Var_16    F66   C65  C58  C59   -35.13  30.0  2
 DFJ  Var_17    F67   C65  C58  C59  -146.77  30.0  2
 DFJ  Var_18    P68   C65  C58  C59    88.75  30.0  2
 DFJ  Var_19    H201  C20  C5   C4    -23.47  30.0  2
 DFJ  Var_20    H202  C20  C5   C4   -140.95  30.0  2
 DFJ  Var_21    H201  C20  C5   C6    157.36  30.0  2
 DFJ  Var_22    H202  C20  C5   C6     39.88  30.0  2
 DFJ  Var_23    H7C1  C7   C43  C46  -176.98  30.0  2
 DFJ  Var_24    H7C2  C7   C43  C46   -59.32  30.0  2
 DFJ  Var_25    H7C1  C7   C43  C50     4.25  30.0  2
 DFJ  Var_26    H7C2  C7   C43  C50   121.91  30.0  2
 DFJ  Var_27    H351  C35  C37  C56    19.09  30.0  2
 DFJ  Var_28    H352  C35  C37  C56   136.94  30.0  2
 DFJ  Var_29    H351  C35  C37  C60  -163.31  30.0  2
 DFJ  Var_30    H352  C35  C37  C60   -45.46  30.0  2
 DFJ  Var_31    O15   P12  C11  C2   -177.73  30.0  3
 DFJ  Var_32    O16   P12  C11  C2     62.30  30.0  3
 DFJ  Var_33    O17   P12  C11  C2    -57.94  30.0  3
 DFJ  Var_34    O24   C21  C20  C5    -54.45  30.0  3
 DFJ  Var_35    N25   C21  C20  C5    125.27  30.0  3
 DFJ  Var_36    O69   P68  C65  C58  -179.50  30.0  3
 DFJ  Var_37    O70   P68  C65  C58    60.39  30.0  3
 DFJ  Var_38    O71   P68  C65  C58   -59.57  30.0  3
 DFJ  Var_39    O15   P12  C11  F13   -55.16  30.0  3
 DFJ  Var_40    O16   P12  C11  F13  -175.13  30.0  3
 DFJ  Var_41    O17   P12  C11  F13    64.64  30.0  3
 DFJ  Var_42    O15   P12  C11  F14    58.71  30.0  3
 DFJ  Var_43    O16   P12  C11  F14   -61.26  30.0  3
 DFJ  Var_44    O17   P12  C11  F14   178.50  30.0  3
 DFJ  Var_45    O69   P68  C65  F66   -56.61  30.0  3
 DFJ  Var_46    O70   P68  C65  F66  -176.72  30.0  3
 DFJ  Var_47    O71   P68  C65  F66    63.32  30.0  3
 DFJ  Var_48    O69   P68  C65  F67    57.04  30.0  3
 DFJ  Var_49    O70   P68  C65  F67   -63.08  30.0  3
 DFJ  Var_50    O71   P68  C65  F67   176.96  30.0  3
 DFJ  Var_51    H201  C20  C21  O24    66.14  30.0  2
 DFJ  Var_52    H202  C20  C21  O24  -177.56  30.0  2
 DFJ  Var_53    H201  C20  C21  N25  -114.14  30.0  2
 DFJ  Var_54    H202  C20  C21  N25     2.15  30.0  2

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

