# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 12:12:09 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: methyl N-[(R)-[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl]-L-alanyl-L-prolinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]3CCCN3C(=O)OCc4ccccc4
#
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
 PKF  PKF  'methyl N-[(R)-[(1R)-1-({1-[(benzyloxy)carbonyl]-L-prolyl-6-ammonio-L-norleucyl}amino)-2-phenylethyl](hydroxy)phosphoryl]-L-alanyl-L-prolinate'  ligand  103  52  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKF
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
 PKF  C1    C  C      0   0.768   0.8559   1.9105  12.6508
 PKF  O1    O  O      0  -0.525   0.9524   2.5876  13.6560
 PKF  O2    O  O2     0  -0.477   0.8357   2.4085  11.4104
 PKF  C2    C  CH2    0  -0.224   0.9165   3.8254  11.2575
 PKF  C3    C  CR6    0   0.076   0.8228   4.1232   9.7899
 PKF  C4    C  CR16   0  -0.275   1.7747   3.6203   8.9041
 PKF  C5    C  CR16   0  -0.306  -0.2037   4.9188   9.2946
 PKF  C6    C  CR16   0  -0.239   1.7004   3.9132   7.5511
 PKF  C7    C  CR16   0  -0.241  -0.2785   5.2168   7.9387
 PKF  C8    C  CR16   0  -0.261   0.6727   4.7135   7.0641
 PKF  N1    N  NT     0  -0.499   0.7563   0.5716  12.6300
 PKF  C9    C  CH2    0  -0.261   0.6275  -0.2185  13.8464
 PKF  C10   C  CH1    0  -0.212   0.6123  -0.2023  11.4145
 PKF  C11   C  CH2    0  -0.477   0.5680  -1.6500  11.9283
 PKF  C12   C  CH2    0  -0.471   0.0205  -1.5237  13.3468
 PKF  C13   C  C      0   0.577  -0.6758   0.1635  10.6851
 PKF  O3    O  O      0  -0.491  -1.7151   0.3783  11.2894
 PKF  N2    N  NH1    0  -0.615  -0.5587   0.1963   9.3523
 PKF  C14   C  CH2    0  -0.468  -0.4086   1.4579   4.9972
 PKF  C15   C  CH1    0  -0.224  -1.6474   0.4516   8.4499
 PKF  C16   C  CH2    0  -0.481  -1.2274   1.4778   7.3966
 PKF  C17   C  CH2    0  -0.466  -0.1665   0.9613   6.4172
 PKF  C18   C  C      0   0.544  -2.1593  -0.8857   7.8795
 PKF  O4    O  O      0  -0.477  -1.9417  -1.9351   8.4617
 PKF  C19   C  CH2    0  -0.307   0.4442   0.7156   3.9730
 PKF  N3    N  NT3    1  -0.827  -0.3318   0.4860   2.7319
 PKF  N20   N  NH1    0  -0.771  -2.8148  -3.3978   3.6391
 PKF  O5    O  OP    -1  -0.768  -0.8267  -2.4120   5.0611
 PKF  O6    O  O      0  -0.782  -2.3652  -0.8575   3.6167
 PKF  C21   C  C      0   0.572  -4.7388  -3.7682   2.1774
 PKF  C22   C  C1     0  -0.321  -5.6267   0.5257   6.0145
 PKF  C23   C  C1     0  -0.240  -6.0686   1.7549   5.5411
 PKF  C24   C  C1     0  -0.272  -6.2224   1.9605   4.1772
 PKF  N4    N  NH1    0  -0.633  -2.8802  -0.7953   6.7500
 PKF  C25   C  CH1    0  -0.345  -3.3277  -1.9233   5.9607
 PKF  C26   C  CH2    0  -0.526  -4.8335  -1.8376   5.6651
 PKF  C27   C  C      0   0.125  -5.3173  -0.5145   5.1381
 PKF  C28   C  CH1    0  -0.214  -3.2760  -3.3471   2.2779
 PKF  C29   C  CH3    0  -0.657  -2.4484  -4.2538   1.3629
 PKF  O7    O  O      0  -0.499  -5.2099  -4.6318   2.9052
 PKF  C30   C  C1     0  -0.267  -5.4811  -0.2929   3.7733
 PKF  C31   C  C1     0  -0.254  -5.9339   0.9272   3.2943
 PKF  P1    P  P      0   1.335  -2.1892  -2.0909   4.5052
 PKF  C32   C  CH3    0  -0.425  -8.2839  -6.8665   0.1203
 PKF  O8    O  O2     0  -0.453  -8.0698  -5.5632   0.6648
 PKF  N5    N  NT     0  -0.466  -5.4854  -3.1700   1.2304
 PKF  C33   C  CH2    0  -0.286  -5.0426  -2.1842   0.2454
 PKF  C34   C  CH1    0  -0.209  -6.8523  -3.5930   1.0257
 PKF  C35   C  CH2    0  -0.480  -7.3877  -2.5771   0.0061
 PKF  C36   C  CH2    0  -0.475  -6.1491  -2.2080  -0.8020
 PKF  C37   C  C      0   0.609  -6.8885  -5.0027   0.4629
 PKF  O9    O  O      0  -0.440  -5.9814  -5.5264  -0.1298
 PKF  H22A  H  HCH2   0   0.246   1.8632   4.1894  11.6653
 PKF  H21   H  HCH2   0   0.248   0.1062   4.3164  11.8006
 PKF  H4    H  HCR6   0   0.251   2.5844   3.0018   9.2727
 PKF  H5    H  HCR6   0   0.255  -0.9518   5.3150   9.9710
 PKF  H6    H  HCR6   0   0.258   2.4466   3.5185   6.8734
 PKF  H7    H  HCR6   0   0.257  -1.0840   5.8381   7.5689
 PKF  H8    H  HCR6   0   0.255   0.6164   4.9414   6.0075
 PKF  H92   H  HCH2   0   0.252  -0.0046   0.2864  14.5759
 PKF  H91   H  HCH2   0   0.237   1.6066  -0.3831  14.3050
 PKF  H10   H  HCH1   0   0.282   1.4707  -0.0581  10.7530
 PKF  H112  H  HCH2   0   0.259   1.5835  -2.0486  11.9476
 PKF  H111  H  HCH2   0   0.263  -0.0273  -2.2998  11.2871
 PKF  H122  H  HCH2   0   0.245  -1.0671  -1.4522  13.3340
 PKF  H121  H  HCH2   0   0.253   0.2941  -2.3687  13.9770
 PKF  H2    H  HNH1   0   0.404   0.3443   0.0014   8.9491
 PKF  H142  H  HCH2   0   0.251  -0.2482   2.5363   4.9261
 PKF  H141  H  HCH2   0   0.234  -1.4620   1.2862   4.7600
 PKF  H15   H  HCH1   0   0.297  -2.4646   0.8775   9.0382
 PKF  H162  H  HCH2   0   0.288  -0.8708   2.3665   7.9192
 PKF  H161  H  HCH2   0   0.228  -2.1149   1.8157   6.8522
 PKF  H172  H  HCH2   0   0.248  -0.1796  -0.1317   6.3788
 PKF  H171  H  HCH2   0   0.247   0.8321   1.2466   6.7563
 PKF  H192  H  HCH2   0   0.273   0.7098  -0.2737   4.3411
 PKF  H191  H  HCH2   0   0.279   1.3592   1.2469   3.7210
 PKF  H33   H  HNT3   0   0.441  -0.6324   1.3591   2.3041
 PKF  H32   H  HNT3   0   0.470  -1.2024  -0.1051   2.9910
 PKF  H31A  H  HNT3   0   0.448   0.2166  -0.0123   2.0351
 PKF  H20   H  HNH1   0   0.370  -2.6105  -4.3218   3.9896
 PKF  H22   H  H      0   0.251  -5.5349   0.3686   7.0832
 PKF  H23   H  H      0   0.251  -6.3032   2.5473   6.2405
 PKF  H24   H  H      0   0.252  -6.5751   2.9136   3.8048
 PKF  H4N1  H  HNH1   0   0.395  -2.9831   0.1053   6.3112
 PKF  H25   H  HCH1   0   0.269  -3.1728  -2.8210   6.5620
 PKF  H262  H  HCH2   0   0.255  -5.3592  -2.0583   6.5976
 PKF  H261  H  HCH2   0   0.258  -5.0858  -2.6386   4.9685
 PKF  H28   H  HCH1   0   0.265  -3.1650  -2.3164   1.9404
 PKF  H293  H  HCH3   0   0.232  -2.4915  -5.2886   1.7063
 PKF  H292  H  HCH3   0   0.233  -2.8052  -4.2347   0.3321
 PKF  H291  H  HCH3   0   0.244  -1.4069  -3.9340   1.3690
 PKF  H30   H  H      0   0.232  -5.2669  -1.0928   3.0772
 PKF  H31   H  H      0   0.246  -6.0622   1.0748   2.2290
 PKF  H323  H  HCH3   0   0.253  -9.3098  -7.1265   0.3624
 PKF  H322  H  HCH3   0   0.241  -7.6103  -7.5974   0.5669
 PKF  H321  H  HCH3   0   0.240  -8.1552  -6.8723  -0.9617
 PKF  H332  H  HCH2   0   0.263  -4.0727  -2.4395  -0.1788
 PKF  H331  H  HCH2   0   0.243  -4.9578  -1.1932   0.7011
 PKF  H34   H  HCH1   0   0.296  -7.4264  -3.5629   1.9537
 PKF  H352  H  HCH2   0   0.262  -7.7678  -1.7078   0.5450
 PKF  H351  H  HCH2   0   0.271  -8.2040  -2.9717  -0.5975
 PKF  H362  H  HCH2   0   0.250  -5.9417  -2.9681  -1.5565
 PKF  H361  H  HCH2   0   0.263  -6.2462  -1.2510  -1.3118

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
 PKF  C1   O1    double    1.216  0.020  1.216
 PKF  C1   O2    single    1.337  0.020  1.337
 PKF  C1   N1    single    1.343  0.020  1.343
 PKF  O2   C2    single    1.427  0.020  1.427
 PKF  C2   C3    single    1.500  0.020  1.500
 PKF  C2   H22A  single    0.970  0.020  1.090
 PKF  C2   H21   single    0.970  0.020  1.090
 PKF  C3   C4    aromatic  1.394  0.020  1.394
 PKF  C3   C5    aromatic  1.390  0.020  1.390
 PKF  C4   C6    aromatic  1.386  0.020  1.386
 PKF  C4   H4    single    0.930  0.020  1.080
 PKF  C5   C7    aromatic  1.390  0.020  1.390
 PKF  C5   H5    single    0.930  0.020  1.080
 PKF  C6   C8    aromatic  1.391  0.020  1.391
 PKF  C6   H6    single    0.930  0.020  1.080
 PKF  C7   C8    aromatic  1.387  0.020  1.387
 PKF  C7   H7    single    0.930  0.020  1.080
 PKF  C8   H8    single    0.930  0.020  1.080
 PKF  N1   C9    single    1.456  0.020  1.456
 PKF  N1   C10   single    1.448  0.020  1.448
 PKF  C9   C12   single    1.524  0.020  1.524
 PKF  C9   H92   single    0.970  0.020  1.090
 PKF  C9   H91   single    0.970  0.020  1.090
 PKF  C10  C11   single    1.537  0.020  1.537
 PKF  C10  C13   single    1.525  0.020  1.525
 PKF  C10  H10   single    0.970  0.020  1.090
 PKF  C11  C12   single    1.526  0.020  1.526
 PKF  C11  H112  single    0.970  0.020  1.090
 PKF  C11  H111  single    0.970  0.020  1.090
 PKF  C12  H122  single    0.970  0.020  1.090
 PKF  C12  H121  single    0.970  0.020  1.090
 PKF  C13  O3    double    1.221  0.020  1.221
 PKF  C13  N2    single    1.338  0.020  1.338
 PKF  N2   C15   single    1.437  0.020  1.437
 PKF  N2   H2    single    0.860  0.020  1.020
 PKF  C14  C17   single    1.524  0.020  1.524
 PKF  C14  C19   single    1.526  0.020  1.526
 PKF  C14  H142  single    0.970  0.020  1.090
 PKF  C14  H141  single    0.970  0.020  1.090
 PKF  C15  C16   single    1.529  0.020  1.529
 PKF  C15  C18   single    1.541  0.020  1.541
 PKF  C15  H15   single    0.970  0.020  1.090
 PKF  C16  C17   single    1.534  0.020  1.534
 PKF  C16  H162  single    0.970  0.020  1.090
 PKF  C16  H161  single    0.970  0.020  1.090
 PKF  C17  H172  single    0.970  0.020  1.090
 PKF  C17  H171  single    0.970  0.020  1.090
 PKF  C18  O4    double    1.220  0.020  1.220
 PKF  C18  N4    single    1.343  0.020  1.343
 PKF  C19  N3    single    1.482  0.020  1.482
 PKF  C19  H192  single    0.970  0.020  1.090
 PKF  C19  H191  single    0.970  0.020  1.090
 PKF  N3   H33   single    0.890  0.020  1.040
 PKF  N3   H32   single    0.890  0.020  1.040
 PKF  N3   H31A  single    0.890  0.020  1.040
 PKF  N20  C28   single    1.438  0.020  1.438
 PKF  N20  P1    single    1.688  0.020  1.688
 PKF  N20  H20   single    0.860  0.020  1.020
 PKF  O5   P1    deloc     1.506  0.020  1.506
 PKF  O6   P1    deloc     1.530  0.020  1.530
 PKF  C21  C28   single    1.525  0.020  1.525
 PKF  C21  O7    double    1.224  0.020  1.224
 PKF  C21  N5    single    1.346  0.020  1.346
 PKF  C22  C23   aromatic  1.389  0.020  1.389
 PKF  C22  C27   aromatic  1.395  0.020  1.395
 PKF  C22  H22   single    0.930  0.020  1.080
 PKF  C23  C24   aromatic  1.388  0.020  1.388
 PKF  C23  H23   single    0.930  0.020  1.080
 PKF  C24  C31   aromatic  1.389  0.020  1.389
 PKF  C24  H24   single    0.930  0.020  1.080
 PKF  N4   C25   single    1.448  0.020  1.448
 PKF  N4   H4N1  single    0.860  0.020  1.020
 PKF  C25  C26   single    1.537  0.020  1.537
 PKF  C25  P1    single    1.856  0.020  1.856
 PKF  C25  H25   single    0.970  0.020  1.090
 PKF  C26  C27   single    1.504  0.020  1.504
 PKF  C26  H262  single    0.970  0.020  1.090
 PKF  C26  H261  single    0.970  0.020  1.090
 PKF  C27  C30   aromatic  1.392  0.020  1.392
 PKF  C28  C29   single    1.531  0.020  1.531
 PKF  C28  H28   single    0.970  0.020  1.090
 PKF  C29  H293  single    0.970  0.020  1.090
 PKF  C29  H292  single    0.970  0.020  1.090
 PKF  C29  H291  single    0.970  0.020  1.090
 PKF  C30  C31   aromatic  1.387  0.020  1.387
 PKF  C30  H30   single    0.930  0.020  1.080
 PKF  C31  H31   single    0.930  0.020  1.080
 PKF  C32  O8    single    1.429  0.020  1.429
 PKF  C32  H323  single    0.970  0.020  1.090
 PKF  C32  H322  single    0.970  0.020  1.090
 PKF  C32  H321  single    0.970  0.020  1.090
 PKF  O8   C37   single    1.323  0.020  1.323
 PKF  N5   C33   single    1.462  0.020  1.462
 PKF  N5   C34   single    1.445  0.020  1.445
 PKF  C33  C36   single    1.524  0.020  1.524
 PKF  C33  H332  single    0.970  0.020  1.090
 PKF  C33  H331  single    0.970  0.020  1.090
 PKF  C34  C35   single    1.536  0.020  1.536
 PKF  C34  C37   single    1.518  0.020  1.518
 PKF  C34  H34   single    0.970  0.020  1.090
 PKF  C35  C36   single    1.524  0.020  1.524
 PKF  C35  H352  single    0.970  0.020  1.090
 PKF  C35  H351  single    0.970  0.020  1.090
 PKF  C36  H362  single    0.970  0.020  1.090
 PKF  C36  H361  single    0.970  0.020  1.090
 PKF  C37  O9    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
 PKF  N1    C1   O2    110.85  3.000
 PKF  N1    C1   O1    125.03  3.000
 PKF  O2    C1   O1    124.12  3.000
 PKF  C2    O2   C1    117.92  3.000
 PKF  H21   C2   H22A  107.90  3.000
 PKF  H21   C2   C3    110.54  3.000
 PKF  H22A  C2   C3    110.66  3.000
 PKF  H21   C2   O2    110.55  3.000
 PKF  H22A  C2   O2    109.85  3.000
 PKF  C3    C2   O2    107.35  3.000
 PKF  C5    C3   C4    118.97  3.000
 PKF  C5    C3   C2    120.55  3.000
 PKF  C4    C3   C2    120.48  3.000
 PKF  H4    C4   C6    119.52  3.000
 PKF  H4    C4   C3    120.00  3.000
 PKF  C6    C4   C3    120.48  3.000
 PKF  H5    C5   C7    119.55  3.000
 PKF  H5    C5   C3    119.79  3.000
 PKF  C7    C5   C3    120.67  3.000
 PKF  H6    C6   C8    120.00  3.000
 PKF  H6    C6   C4    119.80  3.000
 PKF  C8    C6   C4    120.20  3.000
 PKF  H7    C7   C8    120.22  3.000
 PKF  H7    C7   C5    119.76  3.000
 PKF  C8    C7   C5    120.02  3.000
 PKF  H8    C8   C7    120.23  3.000
 PKF  H8    C8   C6    120.10  3.000
 PKF  C7    C8   C6    119.67  3.000
 PKF  C10   N1   C9    113.72  3.000
 PKF  C10   N1   C1    123.59  3.000
 PKF  C9    N1   C1    122.32  3.000
 PKF  H91   C9   H92   107.96  3.000
 PKF  H91   C9   C12   111.42  3.000
 PKF  H92   C9   C12   112.67  3.000
 PKF  H91   C9   N1    110.66  3.000
 PKF  H92   C9   N1    111.06  3.000
 PKF  C12   C9   N1    103.07  3.000
 PKF  H10   C10  C13   110.01  3.000
 PKF  H10   C10  C11   110.44  3.000
 PKF  C13   C10  C11   111.19  3.000
 PKF  H10   C10  N1    111.06  3.000
 PKF  C13   C10  N1    110.93  3.000
 PKF  C11   C10  N1    103.04  3.000
 PKF  H111  C11  H112  107.52  3.000
 PKF  H111  C11  C12   113.60  3.000
 PKF  H112  C11  C12   110.35  3.000
 PKF  H111  C11  C10   112.38  3.000
 PKF  H112  C11  C10   108.85  3.000
 PKF  C12   C11  C10   104.08  3.000
 PKF  H121  C12  H122  107.96  3.000
 PKF  H121  C12  C11   112.55  3.000
 PKF  H122  C12  C11   110.64  3.000
 PKF  H121  C12  C9    112.02  3.000
 PKF  H122  C12  C9    110.20  3.000
 PKF  C11   C12  C9    103.46  3.000
 PKF  N2    C13  O3    124.26  3.000
 PKF  N2    C13  C10   114.10  3.000
 PKF  O3    C13  C10   121.63  3.000
 PKF  H2    N2   C15   117.51  3.000
 PKF  H2    N2   C13   118.17  3.000
 PKF  C15   N2   C13   124.29  3.000
 PKF  H141  C14  H142  106.40  3.000
 PKF  H141  C14  C19   108.45  3.000
 PKF  H142  C14  C19   110.77  3.000
 PKF  H141  C14  C17   107.70  3.000
 PKF  H142  C14  C17   111.04  3.000
 PKF  C19   C14  C17   112.22  3.000
 PKF  H15   C15  C18   106.79  3.000
 PKF  H15   C15  C16   108.33  3.000
 PKF  C18   C15  C16   114.74  3.000
 PKF  H15   C15  N2    107.32  3.000
 PKF  C18   C15  N2    109.26  3.000
 PKF  C16   C15  N2    110.10  3.000
 PKF  H161  C16  H162  104.59  3.000
 PKF  H161  C16  C17   110.32  3.000
 PKF  H162  C16  C17   110.74  3.000
 PKF  H161  C16  C15   109.09  3.000
 PKF  H162  C16  C15   107.85  3.000
 PKF  C17   C16  C15   113.82  3.000
 PKF  H171  C17  H172  106.43  3.000
 PKF  H171  C17  C16   110.25  3.000
 PKF  H172  C17  C16   110.53  3.000
 PKF  H171  C17  C14   110.45  3.000
 PKF  H172  C17  C14   106.92  3.000
 PKF  C16   C17  C14   112.05  3.000
 PKF  N4    C18  O4    123.72  3.000
 PKF  N4    C18  C15   115.54  3.000
 PKF  O4    C18  C15   120.70  3.000
 PKF  H191  C19  H192  108.49  3.000
 PKF  H191  C19  N3    108.80  3.000
 PKF  H192  C19  N3    105.68  3.000
 PKF  H191  C19  C14   112.83  3.000
 PKF  H192  C19  C14   110.59  3.000
 PKF  N3    C19  C14   110.18  3.000
 PKF  H31A  N3   H32   109.25  3.000
 PKF  H31A  N3   H33   106.95  3.000
 PKF  H32   N3   H33   109.34  3.000
 PKF  H31A  N3   C19   111.55  3.000
 PKF  H32   N3   C19   107.76  3.000
 PKF  H33   N3   C19   111.96  3.000
 PKF  H20   N20  P1    117.11  3.000
 PKF  H20   N20  C28   115.21  3.000
 PKF  P1    N20  C28   125.25  3.000
 PKF  N5    C21  O7    121.23  3.000
 PKF  N5    C21  C28   117.10  3.000
 PKF  O7    C21  C28   121.65  3.000
 PKF  H22   C22  C27   119.51  3.000
 PKF  H22   C22  C23   119.41  3.000
 PKF  C27   C22  C23   121.08  3.000
 PKF  H23   C23  C24   120.16  3.000
 PKF  H23   C23  C22   119.76  3.000
 PKF  C24   C23  C22   120.08  3.000
 PKF  H24   C24  C31   120.26  3.000
 PKF  H24   C24  C23   120.31  3.000
 PKF  C31   C24  C23   119.43  3.000
 PKF  H4N1  N4   C25   115.32  3.000
 PKF  H4N1  N4   C18   118.79  3.000
 PKF  C25   N4   C18   124.89  3.000
 PKF  H25   C25  P1    105.71  3.000
 PKF  H25   C25  C26   106.91  3.000
 PKF  P1    C25  C26   117.08  3.000
 PKF  H25   C25  N4    107.26  3.000
 PKF  P1    C25  N4    107.96  3.000
 PKF  C26   C25  N4    111.37  3.000
 PKF  H261  C26  H262  106.58  3.000
 PKF  H261  C26  C27   110.35  3.000
 PKF  H262  C26  C27   108.77  3.000
 PKF  H261  C26  C25   107.96  3.000
 PKF  H262  C26  C25   107.21  3.000
 PKF  C27   C26  C25   115.57  3.000
 PKF  C30   C27  C26   121.42  3.000
 PKF  C30   C27  C22   118.11  3.000
 PKF  C26   C27  C22   120.47  3.000
 PKF  H28   C28  C29   108.65  3.000
 PKF  H28   C28  C21   109.76  3.000
 PKF  C29   C28  C21   108.39  3.000
 PKF  H28   C28  N20   107.08  3.000
 PKF  C29   C28  N20   111.81  3.000
 PKF  C21   C28  N20   111.11  3.000
 PKF  H291  C29  H292  108.23  3.000
 PKF  H291  C29  H293  108.32  3.000
 PKF  H292  C29  H293  107.51  3.000
 PKF  H291  C29  C28   109.85  3.000
 PKF  H292  C29  C28   112.18  3.000
 PKF  H293  C29  C28   110.62  3.000
 PKF  H30   C30  C31   119.53  3.000
 PKF  H30   C30  C27   119.33  3.000
 PKF  C31   C30  C27   121.13  3.000
 PKF  H31   C31  C30   119.89  3.000
 PKF  H31   C31  C24   119.94  3.000
 PKF  C30   C31  C24   120.17  3.000
 PKF  C25   P1   O6    108.19  3.000
 PKF  C25   P1   O5    106.54  3.000
 PKF  O6    P1   O5    119.35  3.000
 PKF  C25   P1   N20   104.18  3.000
 PKF  O6    P1   N20   106.47  3.000
 PKF  O5    P1   N20   111.07  3.000
 PKF  H321  C32  H322  109.29  3.000
 PKF  H321  C32  H323  109.38  3.000
 PKF  H322  C32  H323  109.40  3.000
 PKF  H321  C32  O8    111.44  3.000
 PKF  H322  C32  O8    111.28  3.000
 PKF  H323  C32  O8    105.97  3.000
 PKF  C37   O8   C32   117.52  3.000
 PKF  C34   N5   C33   112.84  3.000
 PKF  C34   N5   C21   119.61  3.000
 PKF  C33   N5   C21   127.27  3.000
 PKF  H331  C33  H332  107.79  3.000
 PKF  H331  C33  C36   110.90  3.000
 PKF  H332  C33  C36   112.04  3.000
 PKF  H331  C33  N5    110.71  3.000
 PKF  H332  C33  N5    111.96  3.000
 PKF  C36   C33  N5    103.45  3.000
 PKF  H34   C34  C37   109.16  3.000
 PKF  H34   C34  C35   111.27  3.000
 PKF  C37   C34  C35   111.09  3.000
 PKF  H34   C34  N5    111.64  3.000
 PKF  C37   C34  N5    110.29  3.000
 PKF  C35   C34  N5    103.31  3.000
 PKF  H351  C35  H352  107.53  3.000
 PKF  H351  C35  C36   113.76  3.000
 PKF  H352  C35  C36   110.61  3.000
 PKF  H351  C35  C34   112.93  3.000
 PKF  H352  C35  C34   108.70  3.000
 PKF  C36   C35  C34   103.23  3.000
 PKF  H361  C36  H362  107.80  3.000
 PKF  H361  C36  C35   112.87  3.000
 PKF  H362  C36  C35   110.64  3.000
 PKF  H361  C36  C33   111.89  3.000
 PKF  H362  C36  C33   110.38  3.000
 PKF  C35   C36  C33   103.26  3.000
 PKF  O9    C37  C34   124.65  3.000
 PKF  O9    C37  O8    124.32  3.000
 PKF  C34   C37  O8    110.98  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
 PKF  CONST_01  C8    C6   C4   C3      0.00   0.0  0
 PKF  CONST_02  C8    C7   C5   C3      0.00   0.0  0
 PKF  CONST_03  C7    C5   C3   C4      0.00   0.0  0
 PKF  CONST_04  C7    C8   C6   C4      0.00   0.0  0
 PKF  CONST_05  C6    C4   C3   C5      0.00   0.0  0
 PKF  CONST_06  C6    C8   C7   C5      0.00   0.0  0
 PKF  CONST_07  C31   C24  C23  C22     0.00   0.0  0
 PKF  CONST_08  C31   C30  C27  C22     0.00   0.0  0
 PKF  CONST_09  C30   C27  C22  C23     0.00   0.0  0
 PKF  CONST_10  C30   C31  C24  C23     0.00   0.0  0
 PKF  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 PKF  CONST_12  C27   C30  C31  C24     0.00   0.0  0
 PKF  CONST_13  C6    C4   C3   C2    180.00   0.0  0
 PKF  CONST_14  C7    C5   C3   C2    180.00   0.0  0
 PKF  CONST_15  C26   C27  C22  C23   180.00   0.0  0
 PKF  CONST_16  C31   C30  C27  C26   180.00   0.0  0
 PKF  CONST_17  H6    C6   C4   C3    180.00   0.0  0
 PKF  CONST_18  H7    C7   C5   C3    180.00   0.0  0
 PKF  CONST_19  H5    C5   C3   C4    180.00   0.0  0
 PKF  CONST_20  H8    C8   C6   C4    180.00   0.0  0
 PKF  CONST_21  H4    C4   C3   C5    180.00   0.0  0
 PKF  CONST_22  H24   C24  C23  C22   180.00   0.0  0
 PKF  CONST_23  H30   C30  C27  C22   180.00   0.0  0
 PKF  CONST_24  H31   C31  C24  C23   180.00   0.0  0
 PKF  CONST_25  H22   C22  C23  C24   180.00   0.0  0
 PKF  CONST_26  H23   C23  C22  C27   180.00   0.0  0
 PKF  CONST_27  C33   N5   C21  C28     0.00   0.0  0
 PKF  CONST_28  C34   N5   C21  C28   180.00   0.0  0
 PKF  CONST_29  C33   N5   C21  O7    180.00   0.0  0
 PKF  CONST_30  C34   N5   C21  O7      0.00   0.0  0
 PKF  CONST_31  C15   N2   C13  C10   180.00   0.0  0
 PKF  CONST_32  H2    N2   C13  C10     0.00   0.0  0
 PKF  CONST_33  C15   N2   C13  O3      0.00   0.0  0
 PKF  CONST_34  C25   N4   C18  C15   180.00   0.0  0
 PKF  CONST_35  C25   N4   C18  O4      0.00   0.0  0
 PKF  CONST_36  H4N1  N4   C18  C15     0.00   0.0  0
 PKF  Var_01    C11   C12  C9   N1     30.52  30.0  1
 PKF  Var_02    C10   C11  C12  C9    -35.76  30.0  1
 PKF  Var_03    C12   C9   N1   C10   -14.44  30.0  1
 PKF  Var_04    C35   C36  C33  N5     30.00  30.0  1
 PKF  Var_05    C34   C35  C36  C33   -37.50  30.0  1
 PKF  Var_06    C36   C33  N5   C34   -11.29  30.0  1
 PKF  Var_07    C9    N1   C1   O1      5.91  30.0  2
 PKF  Var_08    C4    C3   C2   O2    -60.69  30.0  2
 PKF  Var_09    C25   C26  C27  C22   -84.04  30.0  1
 PKF  Var_10    C3    C2   O2   C1   -177.93  30.0  3
 PKF  Var_11    N1    C1   O2   C2    179.25  30.0  2
 PKF  Var_12    C34   C37  O8   C32   176.42  30.0  3
 PKF  Var_13    C15   C16  C17  C14   141.69  30.0  2
 PKF  Var_14    C19   C14  C17  C16  -167.43  30.0  1
 PKF  Var_15    N3    C19  C14  C17   141.81  30.0  3
 PKF  Var_16    C28   N20  P1   O5   -125.22  30.0  2
 PKF  Var_17    H33   N3   C19  C14    60.45  30.0  3
 PKF  Var_18    H323  C32  O8   C37  -178.01  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
 PKF  chir_01  C10  N1   C11  C13  negativ
 PKF  chir_02  C15  N2   C16  C18  negativ
 PKF  chir_03  C25  P1   N4   C26  negativ
 PKF  chir_04  C28  N20  C21  C29  positiv
 PKF  chir_06  C34  N5   C35  C37  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
 PKF  plan-1  O8    0.020
 PKF  plan-1  C34   0.020
 PKF  plan-1  C37   0.020
 PKF  plan-1  O9    0.020
 PKF  plan-2  C2    0.020
 PKF  plan-2  C3    0.020
 PKF  plan-2  C4    0.020
 PKF  plan-2  C5    0.020
 PKF  plan-2  C6    0.020
 PKF  plan-2  C7    0.020
 PKF  plan-2  C8    0.020
 PKF  plan-2  H4    0.020
 PKF  plan-2  H5    0.020
 PKF  plan-2  H6    0.020
 PKF  plan-2  H7    0.020
 PKF  plan-2  H8    0.020
 PKF  plan-3  C22   0.020
 PKF  plan-3  C23   0.020
 PKF  plan-3  C24   0.020
 PKF  plan-3  C26   0.020
 PKF  plan-3  C27   0.020
 PKF  plan-3  C30   0.020
 PKF  plan-3  C31   0.020
 PKF  plan-3  H22   0.020
 PKF  plan-3  H23   0.020
 PKF  plan-3  H24   0.020
 PKF  plan-3  H30   0.020
 PKF  plan-3  H31   0.020
 PKF  plan-4  C21   0.020
 PKF  plan-4  C28   0.020
 PKF  plan-4  O7    0.020
 PKF  plan-4  N5    0.020
 PKF  plan-4  C33   0.020
 PKF  plan-4  C34   0.020
 PKF  plan-5  C10   0.020
 PKF  plan-5  C13   0.020
 PKF  plan-5  O3    0.020
 PKF  plan-5  N2    0.020
 PKF  plan-5  C15   0.020
 PKF  plan-5  H2    0.020
 PKF  plan-6  C15   0.020
 PKF  plan-6  C18   0.020
 PKF  plan-6  O4    0.020
 PKF  plan-6  N4    0.020
 PKF  plan-6  C25   0.020
 PKF  plan-6  H4N1  0.020
 PKF  plan-7  C1    0.020
 PKF  plan-7  O1    0.020
 PKF  plan-7  O2    0.020
 PKF  plan-7  N1    0.020

