# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 00:16:29 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: bis[(1R)-1-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[P@@](O)(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C
#
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
 PHP  PHP  'bis[(1R)-1-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name)'  ligand  105  55  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PHP
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
 PHP  C1    C  C      0   0.755    1.0091  -5.0000   1.4017
 PHP  O1    O  O      0  -0.504    0.7388  -5.6033   0.3852
 PHP  OA1   O  O2     0  -0.482    2.1400  -4.3082   1.5858
 PHP  CB1   C  CH2    0  -0.238    3.0792  -4.3064   0.5048
 PHP  CG1   C  CR6    0   0.074    4.2452  -3.4732   0.9424
 PHP  CDB   C  CR16   0  -0.293    4.3129  -2.1229   0.6137
 PHP  CDL   C  CR16   0  -0.287    5.2628  -4.0342   1.7099
 PHP  CEB   C  CR16   0  -0.242    5.3804  -1.3446   1.0415
 PHP  CEL   C  CR16   0  -0.242    6.3302  -3.2594   2.1407
 PHP  CZ1   C  CR16   0  -0.262    6.3899  -1.9117   1.8078
 PHP  N2    N  NH1    0  -0.657    0.2340  -4.9594   2.5037
 PHP  CA2   C  CH1    0  -0.201   -1.1213  -5.4351   2.4581
 PHP  CB2   C  CH1    0  -0.257   -1.7082  -5.5762   3.8769
 PHP  CGL   C  CH3    0  -0.651   -0.8784  -6.5488   4.7082
 PHP  CGM   C  CH3    0  -0.680   -1.8899  -4.2410   4.5937
 PHP  C2    C  C      0   0.582   -1.9973  -4.5040   1.6187
 PHP  O2    O  O      0  -0.490   -1.6905  -3.3394   1.4215
 PHP  N3    N  NH1    0  -0.623   -3.1268  -5.0738   1.1727
 PHP  CA3   C  CH1    0  -0.336   -4.2392  -4.3314   0.6326
 PHP  CB3   C  CH2    0  -0.535   -4.6120  -4.8090  -0.7749
 PHP  CG3   C  CR6    0   0.159   -3.4858  -4.6022  -1.7461
 PHP  CDD   C  CR16   0  -0.319   -3.4174  -3.4425  -2.5157
 PHP  CDN   C  CR16   0  -0.286   -2.4563  -5.5336  -1.8597
 PHP  CED   C  CR16   0  -0.242   -2.3521  -3.2175  -3.3772
 PHP  CEN   C  CR16   0  -0.228   -1.3853  -5.3108  -2.7139
 PHP  CZ3   C  CR16   0  -0.279   -1.3298  -4.1526  -3.4779
 PHP  P3    P  P      0   1.221   -5.6374  -4.4968   1.8539
 PHP  O3    O  O      0  -0.763   -5.1414  -4.1309   3.2325
 PHP  O3'   O  OP    -1  -0.795   -6.2686  -5.8529   1.6183
 PHP  N4    N  NH1    0  -0.625   -7.8721  -3.1912   2.3804
 PHP  CA4   C  CH1    0  -0.340   -6.8709  -3.1954   1.3370
 PHP  CB4   C  CH2    0  -0.537   -6.3380  -1.7755   1.0682
 PHP  CG4   C  CR6    0   0.145   -5.8726  -1.0281   2.2875
 PHP  CDE   C  CR16   0  -0.315   -6.7744  -0.2581   3.0200
 PHP  CDO   C  CR16   0  -0.272   -4.5495  -1.0826   2.7204
 PHP  CEE   C  CR16   0  -0.245   -6.3712   0.4347   4.1548
 PHP  CEO   C  CR16   0  -0.254   -4.1384  -0.3841   3.8460
 PHP  CZ4   C  CR16   0  -0.276   -5.0489   0.3737   4.5724
 PHP  N5    N  NH1    0  -0.669  -11.2664  -2.6294   3.2173
 PHP  CA5   C  CH1    0  -0.178  -10.0373  -3.3531   3.4288
 PHP  CB5   C  CH1    0  -0.232  -10.2811  -4.8449   3.7638
 PHP  CGF   C  CH3    0  -0.664  -10.9889  -5.5986   2.6439
 PHP  CGG   C  CH3    0  -0.694   -9.0018  -5.5584   4.1889
 PHP  C5    C  C      0   0.554   -9.1915  -3.1846   2.1709
 PHP  O5    O  O      0  -0.496   -9.7092  -3.0830   1.0659
 PHP  CB6   C  CH2    0  -0.238  -14.0588  -1.0834   4.7314
 PHP  CG6   C  CR6    0   0.076  -15.1441  -0.3860   3.9691
 PHP  CDG   C  CR16   0  -0.291  -15.0317   0.9667   3.6606
 PHP  CEG   C  CR16   0  -0.242  -16.0199   1.6073   2.9257
 PHP  CEQ   C  CR16   0  -0.243  -17.2521  -0.4522   2.7943
 PHP  CDQ   C  CR16   0  -0.289  -16.2619  -1.0891   3.5298
 PHP  CZ6   C  CR16   0  -0.261  -17.1317   0.8978   2.4903
 PHP  OA6   O  O2     0  -0.481  -13.1281  -1.5795   3.7624
 PHP  O6    O  O      0  -0.523  -11.7710  -2.3061   5.4101
 PHP  HB11  H  HCH2   0   0.247    2.6189  -3.8896  -0.3935
 PHP  HB12  H  HCH2   0   0.246    3.3947  -5.3274   0.2797
 PHP  HD11  H  HCR6   0   0.255    3.5280  -1.6756   0.0156
 PHP  HD12  H  HCR6   0   0.255    5.2235  -5.0859   1.9683
 PHP  HE11  H  HCR6   0   0.258    5.4246  -0.2966   0.7749
 PHP  HE12  H  HCR6   0   0.258    7.1172  -3.7076   2.7331
 PHP  HZ1   H  HCR6   0   0.259    7.2229  -1.3068   2.1420
 PHP  HN2   H  HNH1   0   0.394    0.4888  -4.3138   3.2346
 PHP  HA2   H  HCH1   0   0.275   -1.1236  -6.4305   2.0046
 PHP  HB2   H  HCH1   0   0.248   -2.7058  -6.0046   3.7447
 PHP  HG21  H  HCH3   0   0.221    0.1039  -6.1398   4.9494
 PHP  HG22  H  HCH3   0   0.234   -1.3824  -6.7653   5.6507
 PHP  HG23  H  HCH3   0   0.229   -0.7267  -7.4947   4.1860
 PHP  HG24  H  HCH3   0   0.266   -2.6107  -3.6042   4.0828
 PHP  HG25  H  HCH3   0   0.231   -2.2679  -4.4156   5.6021
 PHP  HG26  H  HCH3   0   0.207   -0.9525  -3.6901   4.7008
 PHP  HN3   H  HNH1   0   0.390   -3.2938  -6.0406   1.4084
 PHP  HA3   H  HCH1   0   0.268   -3.9141  -3.2934   0.5714
 PHP  HB31  H  HCH2   0   0.251   -4.9046  -5.8600  -0.7305
 PHP  HB32  H  HCH2   0   0.249   -5.4936  -4.2559  -1.1105
 PHP  HD31  H  HCR6   0   0.240   -4.2104  -2.7066  -2.4410
 PHP  HD32  H  HCR6   0   0.232   -2.4878  -6.4423  -1.2715
 PHP  HE31  H  HCR6   0   0.249   -2.3218  -2.3127  -3.9712
 PHP  HE32  H  HCR6   0   0.244   -0.5922  -6.0441  -2.7823
 PHP  HZ3   H  HCR6   0   0.248   -0.4973  -3.9802  -4.1480
 PHP  HN4   H  HNH1   0   0.396   -7.5312  -3.2247   3.3300
 PHP  HA4   H  HCH1   0   0.265   -7.3478  -3.5418   0.4184
 PHP  HB41  H  HCH2   0   0.258   -7.1474  -1.2131   0.5951
 PHP  HB42  H  HCH2   0   0.247   -5.5388  -1.8280   0.3255
 PHP  HD41  H  HCR6   0   0.241   -7.8054  -0.1881   2.6936
 PHP  HD42  H  HCR6   0   0.246   -3.8247  -1.6759   2.1792
 PHP  HE41  H  HCR6   0   0.248   -7.0890   1.0285   4.7063
 PHP  HE42  H  HCR6   0   0.245   -3.1035  -0.4353   4.1603
 PHP  HZ4   H  HCR6   0   0.249   -4.7284   0.9161   5.4527
 PHP  HN5   H  HNH1   0   0.398  -11.5833  -2.5144   2.2663
 PHP  HA5   H  HCH1   0   0.274   -9.5098  -2.9057   4.2766
 PHP  HB5   H  HCH1   0   0.242  -10.9473  -4.8291   4.6322
 PHP  HG51  H  HCH3   0   0.228  -11.9077  -5.0998   2.3347
 PHP  HG52  H  HCH3   0   0.233  -11.2606  -6.5984   2.9844
 PHP  HG53  H  HCH3   0   0.223  -10.3550  -5.7134   1.7637
 PHP  HG54  H  HCH3   0   0.243   -8.3003  -5.6928   3.3637
 PHP  HG55  H  HCH3   0   0.234   -9.2425  -6.5487   4.5780
 PHP  HG56  H  HCH3   0   0.225   -8.4843  -5.0160   4.9840
 PHP  HB61  H  HCH2   0   0.247  -13.5618  -0.3946   5.4172
 PHP  HB62  H  HCH2   0   0.246  -14.4658  -1.9113   5.3163
 PHP  HD61  H  HCR6   0   0.255  -14.1685   1.5255   4.0030
 PHP  HE61  H  HCR6   0   0.258  -15.9225   2.6599   2.6945
 PHP  HE62  H  HCR6   0   0.258  -18.1181  -1.0086   2.4598
 PHP  HD62  H  HCR6   0   0.255  -16.3633  -2.1412   3.7689
 PHP  HZ6   H  HCR6   0   0.259  -17.9043   1.3962   1.9193
 PHP  C6    C  C      0   0.762  -12.0309  -2.1878   4.2288

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
 PHP  C1   O1    double    1.213  0.020  1.213
 PHP  C1   OA1   single    1.338  0.020  1.338
 PHP  C1   N2    single    1.348  0.020  1.348
 PHP  OA1  CB1   single    1.432  0.020  1.432
 PHP  CB1  CG1   single    1.498  0.020  1.498
 PHP  CB1  HB11  single    0.970  0.020  1.090
 PHP  CB1  HB12  single    0.970  0.020  1.090
 PHP  CG1  CDB   aromatic  1.391  0.020  1.391
 PHP  CG1  CDL   aromatic  1.393  0.020  1.393
 PHP  CDB  CEB   aromatic  1.389  0.020  1.389
 PHP  CDB  HD11  single    0.930  0.020  1.080
 PHP  CDL  CEL   aromatic  1.388  0.020  1.388
 PHP  CDL  HD12  single    0.930  0.020  1.080
 PHP  CEB  CZ1   aromatic  1.389  0.020  1.389
 PHP  CEB  HE11  single    0.930  0.020  1.080
 PHP  CEL  CZ1   aromatic  1.390  0.020  1.390
 PHP  CEL  HE12  single    0.930  0.020  1.080
 PHP  CZ1  HZ1   single    0.930  0.020  1.080
 PHP  N2   CA2   single    1.437  0.020  1.437
 PHP  N2   HN2   single    0.890  0.020  1.040
 PHP  CA2  CB2   single    1.542  0.020  1.542
 PHP  CA2  C2    single    1.529  0.020  1.529
 PHP  CA2  HA2   single    0.970  0.020  1.090
 PHP  CB2  CGL   single    1.525  0.020  1.525
 PHP  CB2  CGM   single    1.526  0.020  1.526
 PHP  CB2  HB2   single    0.970  0.020  1.090
 PHP  CGL  HG21  single    0.970  0.020  1.090
 PHP  CGL  HG22  single    0.970  0.020  1.090
 PHP  CGL  HG23  single    0.970  0.020  1.090
 PHP  CGM  HG24  single    0.970  0.020  1.090
 PHP  CGM  HG25  single    0.970  0.020  1.090
 PHP  CGM  HG26  single    0.970  0.020  1.090
 PHP  C2   O2    double    1.220  0.020  1.220
 PHP  C2   N3    single    1.341  0.020  1.341
 PHP  N3   CA3   single    1.442  0.020  1.442
 PHP  N3   HN3   single    0.860  0.020  1.020
 PHP  CA3  CB3   single    1.532  0.020  1.532
 PHP  CA3  P3    single    1.864  0.020  1.864
 PHP  CA3  HA3   single    0.970  0.020  1.090
 PHP  CB3  CG3   single    1.501  0.020  1.501
 PHP  CB3  HB31  single    0.970  0.020  1.090
 PHP  CB3  HB32  single    0.970  0.020  1.090
 PHP  CG3  CDD   aromatic  1.394  0.020  1.394
 PHP  CG3  CDN   aromatic  1.393  0.020  1.393
 PHP  CDD  CED   aromatic  1.388  0.020  1.388
 PHP  CDD  HD31  single    0.930  0.020  1.080
 PHP  CDN  CEN   aromatic  1.388  0.020  1.388
 PHP  CDN  HD32  single    0.930  0.020  1.080
 PHP  CED  CZ3   aromatic  1.389  0.020  1.389
 PHP  CED  HE31  single    0.930  0.020  1.080
 PHP  CEN  CZ3   aromatic  1.389  0.020  1.389
 PHP  CEN  HE32  single    0.930  0.020  1.080
 PHP  CZ3  HZ3   single    0.930  0.020  1.080
 PHP  P3   O3    deloc     1.510  0.020  1.510
 PHP  P3   O3'   deloc     1.514  0.020  1.514
 PHP  P3   CA4   single    1.866  0.020  1.866
 PHP  N4   CA4   single    1.446  0.020  1.446
 PHP  N4   C5    single    1.336  0.020  1.336
 PHP  N4   HN4   single    0.860  0.020  1.020
 PHP  CA4  CB4   single    1.540  0.020  1.540
 PHP  CA4  HA4   single    0.970  0.020  1.090
 PHP  CB4  CG4   single    1.504  0.020  1.504
 PHP  CB4  HB41  single    0.970  0.020  1.090
 PHP  CB4  HB42  single    0.970  0.020  1.090
 PHP  CG4  CDE   aromatic  1.394  0.020  1.394
 PHP  CG4  CDO   aromatic  1.393  0.020  1.393
 PHP  CDE  CEE   aromatic  1.389  0.020  1.389
 PHP  CDE  HD41  single    0.930  0.020  1.080
 PHP  CDO  CEO   aromatic  1.387  0.020  1.387
 PHP  CDO  HD42  single    0.930  0.020  1.080
 PHP  CEE  CZ4   aromatic  1.388  0.020  1.388
 PHP  CEE  HE41  single    0.930  0.020  1.080
 PHP  CEO  CZ4   aromatic  1.390  0.020  1.390
 PHP  CEO  HE42  single    0.930  0.020  1.080
 PHP  CZ4  HZ4   single    0.930  0.020  1.080
 PHP  N5   CA5   single    1.442  0.020  1.442
 PHP  N5   C6    single    1.343  0.020  1.343
 PHP  N5   HN5   single    0.860  0.020  1.020
 PHP  CA5  CB5   single    1.548  0.020  1.548
 PHP  CA5  C5    single    1.525  0.020  1.525
 PHP  CA5  HA5   single    0.970  0.020  1.090
 PHP  CB5  CGF   single    1.524  0.020  1.524
 PHP  CB5  CGG   single    1.525  0.020  1.525
 PHP  CB5  HB5   single    0.970  0.020  1.090
 PHP  CGF  HG51  single    0.970  0.020  1.090
 PHP  CGF  HG52  single    0.970  0.020  1.090
 PHP  CGF  HG53  single    0.970  0.020  1.090
 PHP  CGG  HG54  single    0.970  0.020  1.090
 PHP  CGG  HG55  single    0.970  0.020  1.090
 PHP  CGG  HG56  single    0.970  0.020  1.090
 PHP  C5   O5    double    1.225  0.020  1.225
 PHP  CB6  CG6   single    1.498  0.020  1.498
 PHP  CB6  OA6   single    1.432  0.020  1.432
 PHP  CB6  HB61  single    0.970  0.020  1.090
 PHP  CB6  HB62  single    0.970  0.020  1.090
 PHP  CG6  CDG   aromatic  1.392  0.020  1.392
 PHP  CG6  CDQ   aromatic  1.392  0.020  1.392
 PHP  CDG  CEG   aromatic  1.388  0.020  1.388
 PHP  CDG  HD61  single    0.930  0.020  1.080
 PHP  CEG  CZ6   aromatic  1.389  0.020  1.389
 PHP  CEG  HE61  single    0.930  0.020  1.080
 PHP  CEQ  CDQ   aromatic  1.388  0.020  1.388
 PHP  CEQ  CZ6   aromatic  1.389  0.020  1.389
 PHP  CEQ  HE62  single    0.930  0.020  1.080
 PHP  CDQ  HD62  single    0.930  0.020  1.080
 PHP  CZ6  HZ6   single    0.930  0.020  1.080
 PHP  OA6  C6    single    1.338  0.020  1.338
 PHP  C6   O6    double    1.215  0.020  1.215

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
 PHP  N2    C1   OA1   110.97  3.000
 PHP  N2    C1   O1    124.90  3.000
 PHP  OA1   C1   O1    124.12  3.000
 PHP  CB1   OA1  C1    116.80  3.000
 PHP  HB12  CB1  HB11  108.00  3.000
 PHP  HB12  CB1  CG1   110.81  3.000
 PHP  HB11  CB1  CG1   110.85  3.000
 PHP  HB12  CB1  OA1   110.12  3.000
 PHP  HB11  CB1  OA1   110.19  3.000
 PHP  CG1   CB1  OA1   106.89  3.000
 PHP  CDL   CG1  CDB   119.05  3.000
 PHP  CDL   CG1  CB1   120.37  3.000
 PHP  CDB   CG1  CB1   120.57  3.000
 PHP  HD11  CDB  CEB   119.71  3.000
 PHP  HD11  CDB  CG1   119.72  3.000
 PHP  CEB   CDB  CG1   120.57  3.000
 PHP  HD12  CDL  CEL   119.72  3.000
 PHP  HD12  CDL  CG1   119.73  3.000
 PHP  CEL   CDL  CG1   120.55  3.000
 PHP  HE11  CEB  CZ1   120.11  3.000
 PHP  HE11  CEB  CDB   119.89  3.000
 PHP  CZ1   CEB  CDB   120.00  3.000
 PHP  HE12  CEL  CZ1   120.10  3.000
 PHP  HE12  CEL  CDL   119.88  3.000
 PHP  CZ1   CEL  CDL   120.02  3.000
 PHP  HZ1   CZ1  CEL   120.08  3.000
 PHP  HZ1   CZ1  CEB   120.12  3.000
 PHP  CEL   CZ1  CEB   119.81  3.000
 PHP  HN2   N2   CA2   118.25  3.000
 PHP  HN2   N2   C1    117.82  3.000
 PHP  CA2   N2   C1    120.43  3.000
 PHP  HA2   CA2  C2    108.98  3.000
 PHP  HA2   CA2  CB2   107.31  3.000
 PHP  C2    CA2  CB2   110.05  3.000
 PHP  HA2   CA2  N2    108.44  3.000
 PHP  C2    CA2  N2    110.86  3.000
 PHP  CB2   CA2  N2    111.11  3.000
 PHP  HB2   CB2  CGM   106.91  3.000
 PHP  HB2   CB2  CGL   108.20  3.000
 PHP  CGM   CB2  CGL   111.51  3.000
 PHP  HB2   CB2  CA2   105.78  3.000
 PHP  CGM   CB2  CA2   113.41  3.000
 PHP  CGL   CB2  CA2   110.66  3.000
 PHP  HG23  CGL  HG22  107.81  3.000
 PHP  HG23  CGL  HG21  107.79  3.000
 PHP  HG22  CGL  HG21  107.42  3.000
 PHP  HG23  CGL  CB2   111.57  3.000
 PHP  HG22  CGL  CB2   110.26  3.000
 PHP  HG21  CGL  CB2   111.80  3.000
 PHP  HG26  CGM  HG25  106.69  3.000
 PHP  HG26  CGM  HG24  108.60  3.000
 PHP  HG25  CGM  HG24  107.33  3.000
 PHP  HG26  CGM  CB2   112.65  3.000
 PHP  HG25  CGM  CB2   109.59  3.000
 PHP  HG24  CGM  CB2   111.72  3.000
 PHP  N3    C2   O2    124.29  3.000
 PHP  N3    C2   CA2   113.97  3.000
 PHP  O2    C2   CA2   121.71  3.000
 PHP  HN3   N3   CA3   116.93  3.000
 PHP  HN3   N3   C2    117.95  3.000
 PHP  CA3   N3   C2    123.73  3.000
 PHP  HA3   CA3  P3    110.20  3.000
 PHP  HA3   CA3  CB3   108.54  3.000
 PHP  P3    CA3  CB3   113.06  3.000
 PHP  HA3   CA3  N3    106.33  3.000
 PHP  P3    CA3  N3    106.71  3.000
 PHP  CB3   CA3  N3    111.79  3.000
 PHP  HB32  CB3  HB31  106.46  3.000
 PHP  HB32  CB3  CG3   109.67  3.000
 PHP  HB31  CB3  CG3   111.09  3.000
 PHP  HB32  CB3  CA3   108.68  3.000
 PHP  HB31  CB3  CA3   109.14  3.000
 PHP  CG3   CB3  CA3   111.64  3.000
 PHP  CDN   CG3  CDD   118.37  3.000
 PHP  CDN   CG3  CB3   121.00  3.000
 PHP  CDD   CG3  CB3   120.57  3.000
 PHP  HD31  CDD  CED   119.60  3.000
 PHP  HD31  CDD  CG3   119.39  3.000
 PHP  CED   CDD  CG3   121.01  3.000
 PHP  HD32  CDN  CEN   119.44  3.000
 PHP  HD32  CDN  CG3   119.69  3.000
 PHP  CEN   CDN  CG3   120.87  3.000
 PHP  HE31  CED  CZ3   120.14  3.000
 PHP  HE31  CED  CDD   119.82  3.000
 PHP  CZ3   CED  CDD   120.04  3.000
 PHP  HE32  CEN  CZ3   120.07  3.000
 PHP  HE32  CEN  CDN   119.71  3.000
 PHP  CZ3   CEN  CDN   120.22  3.000
 PHP  HZ3   CZ3  CEN   120.27  3.000
 PHP  HZ3   CZ3  CED   120.24  3.000
 PHP  CEN   CZ3  CED   119.49  3.000
 PHP  CA4   P3   O3'   107.81  3.000
 PHP  CA4   P3   O3    107.51  3.000
 PHP  O3'   P3   O3    119.73  3.000
 PHP  CA4   P3   CA3   104.62  3.000
 PHP  O3'   P3   CA3   106.87  3.000
 PHP  O3    P3   CA3   109.29  3.000
 PHP  HN4   N4   C5    118.76  3.000
 PHP  HN4   N4   CA4   116.41  3.000
 PHP  C5    N4   CA4   124.80  3.000
 PHP  HA4   CA4  CB4   107.27  3.000
 PHP  HA4   CA4  N4    107.80  3.000
 PHP  CB4   CA4  N4    111.28  3.000
 PHP  HA4   CA4  P3    107.49  3.000
 PHP  CB4   CA4  P3    117.55  3.000
 PHP  N4    CA4  P3    105.06  3.000
 PHP  HB42  CB4  HB41  105.80  3.000
 PHP  HB42  CB4  CG4   110.41  3.000
 PHP  HB41  CB4  CG4   108.92  3.000
 PHP  HB42  CB4  CA4   109.12  3.000
 PHP  HB41  CB4  CA4   107.07  3.000
 PHP  CG4   CB4  CA4   115.07  3.000
 PHP  CDO   CG4  CDE   118.21  3.000
 PHP  CDO   CG4  CB4   121.76  3.000
 PHP  CDE   CG4  CB4   120.03  3.000
 PHP  HD41  CDE  CEE   119.33  3.000
 PHP  HD41  CDE  CG4   119.53  3.000
 PHP  CEE   CDE  CG4   121.13  3.000
 PHP  HD42  CDO  CEO   118.92  3.000
 PHP  HD42  CDO  CG4   120.15  3.000
 PHP  CEO   CDO  CG4   120.93  3.000
 PHP  HE41  CEE  CZ4   120.16  3.000
 PHP  HE41  CEE  CDE   119.81  3.000
 PHP  CZ4   CEE  CDE   120.02  3.000
 PHP  HE42  CEO  CZ4   120.02  3.000
 PHP  HE42  CEO  CDO   119.67  3.000
 PHP  CZ4   CEO  CDO   120.31  3.000
 PHP  HZ4   CZ4  CEO   120.29  3.000
 PHP  HZ4   CZ4  CEE   120.31  3.000
 PHP  CEO   CZ4  CEE   119.40  3.000
 PHP  HN5   N5   C6    119.59  3.000
 PHP  HN5   N5   CA5   117.59  3.000
 PHP  C6    N5   CA5   122.68  3.000
 PHP  HA5   CA5  C5    109.05  3.000
 PHP  HA5   CA5  CB5   107.60  3.000
 PHP  C5    CA5  CB5   111.85  3.000
 PHP  HA5   CA5  N5    108.63  3.000
 PHP  C5    CA5  N5    107.24  3.000
 PHP  CB5   CA5  N5    112.40  3.000
 PHP  HB5   CB5  CGG   107.23  3.000
 PHP  HB5   CB5  CGF   107.90  3.000
 PHP  CGG   CB5  CGF   111.28  3.000
 PHP  HB5   CB5  CA5   104.69  3.000
 PHP  CGG   CB5  CA5   112.27  3.000
 PHP  CGF   CB5  CA5   112.99  3.000
 PHP  HG53  CGF  HG52  107.47  3.000
 PHP  HG53  CGF  HG51  108.00  3.000
 PHP  HG52  CGF  HG51  107.34  3.000
 PHP  HG53  CGF  CB5   112.03  3.000
 PHP  HG52  CGF  CB5   109.85  3.000
 PHP  HG51  CGF  CB5   111.94  3.000
 PHP  HG56  CGG  HG55  107.19  3.000
 PHP  HG56  CGG  HG54  107.87  3.000
 PHP  HG55  CGG  HG54  107.44  3.000
 PHP  HG56  CGG  CB5   111.58  3.000
 PHP  HG55  CGG  CB5   109.82  3.000
 PHP  HG54  CGG  CB5   112.71  3.000
 PHP  O5    C5   CA5   121.26  3.000
 PHP  O5    C5   N4    124.02  3.000
 PHP  CA5   C5   N4    114.70  3.000
 PHP  HB62  CB6  HB61  108.15  3.000
 PHP  HB62  CB6  OA6   109.99  3.000
 PHP  HB61  CB6  OA6   110.34  3.000
 PHP  HB62  CB6  CG6   110.81  3.000
 PHP  HB61  CB6  CG6   110.84  3.000
 PHP  OA6   CB6  CG6   106.72  3.000
 PHP  CDQ   CG6  CDG   119.07  3.000
 PHP  CDQ   CG6  CB6   120.48  3.000
 PHP  CDG   CG6  CB6   120.43  3.000
 PHP  HD61  CDG  CEG   119.75  3.000
 PHP  HD61  CDG  CG6   119.70  3.000
 PHP  CEG   CDG  CG6   120.55  3.000
 PHP  HE61  CEG  CZ6   120.13  3.000
 PHP  HE61  CEG  CDG   119.86  3.000
 PHP  CZ6   CEG  CDG   120.00  3.000
 PHP  HE62  CEQ  CZ6   120.09  3.000
 PHP  HE62  CEQ  CDQ   119.91  3.000
 PHP  CZ6   CEQ  CDQ   120.00  3.000
 PHP  HD62  CDQ  CEQ   119.71  3.000
 PHP  HD62  CDQ  CG6   119.73  3.000
 PHP  CEQ   CDQ  CG6   120.56  3.000
 PHP  HZ6   CZ6  CEQ   120.08  3.000
 PHP  HZ6   CZ6  CEG   120.10  3.000
 PHP  CEQ   CZ6  CEG   119.82  3.000
 PHP  C6    OA6  CB6   117.03  3.000
 PHP  O6    C6   OA6   123.93  3.000
 PHP  O6    C6   N5    125.35  3.000
 PHP  OA6   C6   N5    110.72  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
 PHP  CONST_01  CZ1   CEB  CDB  CG1     0.00   0.0  0
 PHP  CONST_02  CZ1   CEL  CDL  CG1     0.00   0.0  0
 PHP  CONST_03  CEL   CDL  CG1  CDB     0.00   0.0  0
 PHP  CONST_04  CEL   CZ1  CEB  CDB     0.00   0.0  0
 PHP  CONST_05  CEB   CDB  CG1  CDL     0.00   0.0  0
 PHP  CONST_06  CEB   CZ1  CEL  CDL     0.00   0.0  0
 PHP  CONST_07  CZ3   CED  CDD  CG3     0.00   0.0  0
 PHP  CONST_08  CZ3   CEN  CDN  CG3     0.00   0.0  0
 PHP  CONST_09  CEN   CDN  CG3  CDD     0.00   0.0  0
 PHP  CONST_10  CEN   CZ3  CED  CDD     0.00   0.0  0
 PHP  CONST_11  CED   CDD  CG3  CDN     0.00   0.0  0
 PHP  CONST_12  CED   CZ3  CEN  CDN     0.00   0.0  0
 PHP  CONST_13  CZ4   CEE  CDE  CG4     0.00   0.0  0
 PHP  CONST_14  CZ4   CEO  CDO  CG4     0.00   0.0  0
 PHP  CONST_15  CEO   CDO  CG4  CDE     0.00   0.0  0
 PHP  CONST_16  CEO   CZ4  CEE  CDE     0.00   0.0  0
 PHP  CONST_17  CEE   CDE  CG4  CDO     0.00   0.0  0
 PHP  CONST_18  CEE   CZ4  CEO  CDO     0.00   0.0  0
 PHP  CONST_19  CZ6   CEG  CDG  CG6     0.00   0.0  0
 PHP  CONST_20  CZ6   CEQ  CDQ  CG6     0.00   0.0  0
 PHP  CONST_21  CEQ   CDQ  CG6  CDG     0.00   0.0  0
 PHP  CONST_22  CEQ   CZ6  CEG  CDG     0.00   0.0  0
 PHP  CONST_23  CDQ   CG6  CDG  CEG     0.00   0.0  0
 PHP  CONST_24  CDQ   CEQ  CZ6  CEG     0.00   0.0  0
 PHP  CONST_25  CEB   CDB  CG1  CB1   180.00   0.0  0
 PHP  CONST_26  CEL   CDL  CG1  CB1   180.00   0.0  0
 PHP  CONST_27  CED   CDD  CG3  CB3   180.00   0.0  0
 PHP  CONST_28  CEN   CDN  CG3  CB3   180.00   0.0  0
 PHP  CONST_29  CEE   CDE  CG4  CB4   180.00   0.0  0
 PHP  CONST_30  CEO   CDO  CG4  CB4   180.00   0.0  0
 PHP  CONST_31  CEG   CDG  CG6  CB6   180.00   0.0  0
 PHP  CONST_32  CEQ   CDQ  CG6  CB6   180.00   0.0  0
 PHP  CONST_33  HE11  CEB  CDB  CG1   180.00   0.0  0
 PHP  CONST_34  HE12  CEL  CDL  CG1   180.00   0.0  0
 PHP  CONST_35  HD12  CDL  CG1  CDB   180.00   0.0  0
 PHP  CONST_36  HZ1   CZ1  CEB  CDB   180.00   0.0  0
 PHP  CONST_37  HD11  CDB  CG1  CDL   180.00   0.0  0
 PHP  CONST_38  HE31  CED  CDD  CG3   180.00   0.0  0
 PHP  CONST_39  HE32  CEN  CDN  CG3   180.00   0.0  0
 PHP  CONST_40  HD32  CDN  CG3  CDD   180.00   0.0  0
 PHP  CONST_41  HZ3   CZ3  CED  CDD   180.00   0.0  0
 PHP  CONST_42  HD31  CDD  CG3  CDN   180.00   0.0  0
 PHP  CONST_43  HE41  CEE  CDE  CG4   180.00   0.0  0
 PHP  CONST_44  HE42  CEO  CDO  CG4   180.00   0.0  0
 PHP  CONST_45  HD42  CDO  CG4  CDE   180.00   0.0  0
 PHP  CONST_46  HZ4   CZ4  CEE  CDE   180.00   0.0  0
 PHP  CONST_47  HD41  CDE  CG4  CDO   180.00   0.0  0
 PHP  CONST_48  HE61  CEG  CDG  CG6   180.00   0.0  0
 PHP  CONST_49  HE62  CEQ  CDQ  CG6   180.00   0.0  0
 PHP  CONST_50  HD62  CDQ  CG6  CDG   180.00   0.0  0
 PHP  CONST_51  HZ6   CZ6  CEG  CDG   180.00   0.0  0
 PHP  CONST_52  HD61  CDG  CG6  CDQ   180.00   0.0  0
 PHP  CONST_53  CA3   N3   C2   CA2   180.00   0.0  0
 PHP  CONST_54  CA3   N3   C2   O2      0.00   0.0  0
 PHP  CONST_55  CA5   C5   N4   CA4   180.00   0.0  0
 PHP  CONST_56  O5    C5   N4   CA4     0.00   0.0  0
 PHP  CONST_57  HN3   N3   C2   CA2     0.00   0.0  0
 PHP  CONST_58  HN4   N4   C5   CA5     0.00   0.0  0
 PHP  Var_01    CDB   CG1  CB1  OA1   -94.44  30.0  2
 PHP  Var_02    CDD   CG3  CB3  CA3   -93.47  30.0  2
 PHP  Var_03    CDE   CG4  CB4  CA4   -88.66  30.0  2
 PHP  Var_04    OA6   CB6  CG6  CDG   -89.19  30.0  3
 PHP  Var_05    CG1   CB1  OA1  C1    179.84  30.0  3
 PHP  Var_06    CA2   N2   C1   O1    -12.19  30.0  2
 PHP  Var_07    N2    C1   OA1  CB1   177.94  30.0  2
 PHP  Var_08    OA6   C6   N5   CA5  -178.43  30.0  2
 PHP  Var_09    HG21  CGL  CB2  CA2    69.47  30.0  3
 PHP  Var_10    HG24  CGM  CB2  CA2    63.51  30.0  3
 PHP  Var_11    HG51  CGF  CB5  CA5   -52.88  30.0  3
 PHP  Var_12    HG54  CGG  CB5  CA5   -69.96  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
 PHP  chir_01  CA2  N2  CB2  C2   negativ
 PHP  chir_02  CA3  P3  N3   CB3  negativ
 PHP  chir_03  CA4  P3  N4   CB4  negativ
 PHP  chir_04  CA5  N5  CB5  C5   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
 PHP  plan-1  CB1   0.020
 PHP  plan-1  CG1   0.020
 PHP  plan-1  CDB   0.020
 PHP  plan-1  CDL   0.020
 PHP  plan-1  CEB   0.020
 PHP  plan-1  CEL   0.020
 PHP  plan-1  CZ1   0.020
 PHP  plan-1  HD11  0.020
 PHP  plan-1  HD12  0.020
 PHP  plan-1  HE11  0.020
 PHP  plan-1  HE12  0.020
 PHP  plan-1  HZ1   0.020
 PHP  plan-2  N5    0.020
 PHP  plan-2  OA6   0.020
 PHP  plan-2  O6    0.020
 PHP  plan-2  C6    0.020
 PHP  plan-3  CB3   0.020
 PHP  plan-3  CG3   0.020
 PHP  plan-3  CDD   0.020
 PHP  plan-3  CDN   0.020
 PHP  plan-3  CED   0.020
 PHP  plan-3  CEN   0.020
 PHP  plan-3  CZ3   0.020
 PHP  plan-3  HD31  0.020
 PHP  plan-3  HD32  0.020
 PHP  plan-3  HE31  0.020
 PHP  plan-3  HE32  0.020
 PHP  plan-3  HZ3   0.020
 PHP  plan-4  CB4   0.020
 PHP  plan-4  CG4   0.020
 PHP  plan-4  CDE   0.020
 PHP  plan-4  CDO   0.020
 PHP  plan-4  CEE   0.020
 PHP  plan-4  CEO   0.020
 PHP  plan-4  CZ4   0.020
 PHP  plan-4  HD41  0.020
 PHP  plan-4  HD42  0.020
 PHP  plan-4  HE41  0.020
 PHP  plan-4  HE42  0.020
 PHP  plan-4  HZ4   0.020
 PHP  plan-5  CB6   0.020
 PHP  plan-5  CG6   0.020
 PHP  plan-5  CDG   0.020
 PHP  plan-5  CEG   0.020
 PHP  plan-5  CEQ   0.020
 PHP  plan-5  CDQ   0.020
 PHP  plan-5  CZ6   0.020
 PHP  plan-5  HD61  0.020
 PHP  plan-5  HE61  0.020
 PHP  plan-5  HE62  0.020
 PHP  plan-5  HD62  0.020
 PHP  plan-5  HZ6   0.020
 PHP  plan-6  CA2   0.020
 PHP  plan-6  C2    0.020
 PHP  plan-6  O2    0.020
 PHP  plan-6  N3    0.020
 PHP  plan-6  CA3   0.020
 PHP  plan-6  HN3   0.020
 PHP  plan-7  N4    0.020
 PHP  plan-7  CA4   0.020
 PHP  plan-7  CA5   0.020
 PHP  plan-7  C5    0.020
 PHP  plan-7  O5    0.020
 PHP  plan-7  HN4   0.020
 PHP  plan-8  C1    0.020
 PHP  plan-8  O1    0.020
 PHP  plan-8  OA1   0.020
 PHP  plan-8  N2    0.020

