# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 11:43:09 2020
#   Inital geometry file: a 262 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\C=C\C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[P](O)(O)(Oc5ccccc5)Oc6ccccc6
#
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
 PHW  PHW  N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-{(1S,3E)-1-[dihydroxy(diphenoxy)-lambda~5~-phosphanyl]-4-methoxybut-3-en-1-yl}-L-prolinamide  peptide  106  58  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHW
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
 PHW  C14   C  C     0   0.782  -2.5040   0.2584  -0.6323
 PHW  O14   O  O     0  -0.500  -3.4941   0.1834  -1.3245
 PHW  O15   O  O2    0  -0.507  -1.9138   1.4122  -0.2711
 PHW  C16   C  CH2   0  -0.279  -2.6154   2.6408  -0.4737
 PHW  C41   C  CR6   0   0.108  -3.1313   3.1619   0.8378
 PHW  C46   C  CR16  0  -0.297  -3.9190   2.3668   1.6701
 PHW  C45   C  CR16  0  -0.237  -4.3888   2.8659   2.8754
 PHW  C44   C  CR16  0  -0.265  -4.0850   4.1659   3.2636
 PHW  C43   C  CR16  0  -0.241  -3.3052   4.9635   2.4392
 PHW  C42   C  CR16  0  -0.306  -2.8276   4.4591   1.2354
 PHW  C22   C  CR16  0  -0.324  -3.1362  -1.7106   2.8460
 PHW  C23   C  CR16  0  -0.236  -4.1259  -1.0759   3.5853
 PHW  C24   C  CR16  0  -0.272  -5.4386  -1.0827   3.1362
 PHW  C25   C  CR16  0  -0.237  -5.7513  -1.7334   1.9491
 PHW  C26   C  CR16  0  -0.301  -4.7591  -2.3682   1.2158
 PHW  C21   C  CR6   0   0.228  -3.4370  -2.3622   1.6544
 PHW  C12   C  CH1   0  -0.447  -2.3218  -2.9823   0.8390
 PHW  C11   C  CH1   0  -0.207  -2.0902  -2.1577  -0.4329
 PHW  C10   C  C     0   0.604  -0.8257  -2.5861  -1.1785
 PHW  O10   O  O     0  -0.469   0.2058  -2.7693  -0.5485
 PHW  N13   N  NH1   0  -0.655  -1.8395  -0.7787  -0.0950
 PHW  C31   C  CR6   0   0.191  -2.5404  -4.4458   0.5357
 PHW  C32   C  CR16  0  -0.306  -1.9773  -5.4033   1.3767
 PHW  C33   C  CR16  0  -0.238  -2.1669  -6.7579   1.1469
 PHW  C34   C  CR16  0  -0.270  -2.9228  -7.1807   0.0607
 PHW  C35   C  CR16  0  -0.236  -3.4871  -6.2376  -0.7860
 PHW  C36   C  CR16  0  -0.337  -3.2982  -4.8817  -0.5487
 PHW  N9    N  NT    0  -0.473  -0.8478  -2.5777  -2.5188
 PHW  C8    C  CH1   0  -0.186   0.3961  -2.3661  -3.2442
 PHW  C7    C  C     0   0.564   0.9140  -0.9759  -2.8777
 PHW  O7    O  O     0  -0.480   0.1484  -0.0255  -2.8421
 PHW  C8A   C  CH2   0  -0.481  -0.0220  -2.4140  -4.7293
 PHW  C8B   C  CH2   0  -0.457  -1.4368  -2.9917  -4.7129
 PHW  C8C   C  CH2   0  -0.296  -2.0060  -2.4884  -3.3961
 PHW  OP1   O  OH1   0  -0.727   1.0709   0.6034   0.0542
 PHW  OP4   O  OH1   0  -0.718   3.6051   1.6042   0.3941
 PHW  OP3   O  O2    0  -0.659   3.1055  -0.6006  -0.1132
 PHW  C1    C  CH3   0  -0.415   6.8961   3.9986  -0.7837
 PHW  C2    C  C1    0   0.073   5.8116   2.2642  -1.9035
 PHW  C4    C  CH2   0  -0.530   4.3213   0.4369  -2.6964
 PHW  C5    C  CH1   0  -0.303   2.8251   0.4193  -2.3654
 PHW  O2    O  O2    0  -0.465   6.3110   3.5161  -1.9787
 PHW  P     P  P     0   1.572   2.5207   0.9183  -0.5874
 PHW  C61   C  CR6   0   0.371   3.3279  -1.0271   1.1537
 PHW  OP2   O  O2    0  -0.672   1.9659   2.4796  -1.2035
 PHW  C51   C  CR6   0   0.276   1.9400   3.6449  -0.5163
 PHW  C52   C  CR16  0  -0.336   2.8858   4.6255  -0.8219
 PHW  C53   C  CR16  0  -0.241   2.8752   5.8412  -0.1500
 PHW  C54   C  CR16  0  -0.269   1.9314   6.0934   0.8354
 PHW  C55   C  CR16  0  -0.241   0.9923   5.1169   1.1425
 PHW  C56   C  CR16  0  -0.334   0.9935   3.8988   0.4790
 PHW  N6    N  NH1   0  -0.623   2.2336  -0.8581  -2.6614
 PHW  C411  C  CR16  0  -0.328   4.6173  -0.9767   1.6789
 PHW  C421  C  CR16  0  -0.338   2.2991  -1.5827   1.9102
 PHW  C431  C  CR16  0  -0.251   2.5626  -2.0731   3.1824
 PHW  C441  C  CR16  0  -0.273   3.8450  -2.0175   3.7120
 PHW  C451  C  CR16  0  -0.256   4.8711  -1.4729   2.9495
 PHW  H161  H  HCH2  0   0.264  -1.9021   3.3403  -0.9105
 PHW  H162  H  HCH2  0   0.271  -3.4229   2.5015  -1.1930
 PHW  H46   H  HCR6  0   0.251  -4.1781   1.3517   1.3917
 PHW  H45   H  HCR6  0   0.255  -4.9970   2.2381   3.5138
 PHW  H44   H  HCR6  0   0.259  -4.4549   4.5517   4.2044
 PHW  H43   H  HCR6  0   0.259  -3.0603   5.9760   2.7323
 PHW  H42   H  HCR6  0   0.256  -2.2119   5.0837   0.5989
 PHW  H22   H  HCR6  0   0.243  -2.1122  -1.6934   3.2014
 PHW  H23   H  HCR6  0   0.254  -3.8677  -0.5751   4.5094
 PHW  H24   H  HCR6  0   0.255  -6.2136  -0.5859   3.7057
 PHW  H25   H  HCR6  0   0.255  -6.7727  -1.7461   1.5909
 PHW  H26   H  HCR6  0   0.249  -5.0299  -2.8654   0.2919
 PHW  H12   H  HCH1  0   0.267  -1.4074  -2.9130   1.4362
 PHW  H11   H  HCH1  0   0.288  -2.9747  -2.1866  -1.0665
 PHW  HN31  H  HNH1  0   0.404  -1.0075  -0.5888   0.4437
 PHW  H32   H  HCR6  0   0.251  -1.3824  -5.0826   2.2239
 PHW  H33   H  HCR6  0   0.258  -1.7199  -7.4836   1.8141
 PHW  H34   H  HCR6  0   0.258  -3.0684  -8.2366  -0.1259
 PHW  H35   H  HCR6  0   0.259  -4.0759  -6.5541  -1.6372
 PHW  H36   H  HCR6  0   0.251  -3.7639  -4.1709  -1.2213
 PHW  H8C   H  HCH1  0   0.284   1.1258  -3.1447  -3.0127
 PHW  H8A1  H  HCH2  0   0.256  -0.0386  -1.4119  -5.1587
 PHW  H8A2  H  HCH2  0   0.267   0.6728  -3.0115  -5.3160
 PHW  H8B1  H  HCH2  0   0.256  -2.0294  -2.6705  -5.5682
 PHW  H8B2  H  HCH2  0   0.246  -1.4093  -4.0826  -4.7109
 PHW  H8C1  H  HCH2  0   0.248  -2.3634  -1.4591  -3.4823
 PHW  H8C2  H  HCH2  0   0.258  -2.8254  -3.1090  -3.0354
 PHW  HOP1  H  HOH1  0   0.474   0.3859   1.1911  -0.2890
 PHW  H50   H  HOH1  0   0.482   3.6467   2.5690   0.3806
 PHW  HC11  H  HCH3  0   0.247   7.3189   4.9769  -1.0003
 PHW  HC12  H  HCH3  0   0.217   6.1554   4.1063   0.0139
 PHW  HC13  H  HCH3  0   0.227   7.6956   3.3412  -0.4306
 PHW  H2    H  H     0   0.238   6.2470   1.6144  -1.1444
 PHW  H3    H  H     0   0.248   4.4387   2.5103  -3.4589
 PHW  HC41  H  HCH2  0   0.270   4.4281  -0.0176  -3.6865
 PHW  HC42  H  HCH2  0   0.262   4.8835  -0.1911  -2.0018
 PHW  HC5   H  HCH1  0   0.297   2.3270   1.1606  -2.9873
 PHW  H52   H  HCR6  0   0.278   3.6184   4.4393  -1.5982
 PHW  H53   H  HCR6  0   0.263   3.6122   6.5928  -0.4021
 PHW  H54   H  HCR6  0   0.259   1.9250   7.0405   1.3579
 PHW  H55   H  HCR6  0   0.260   0.2511   5.2988   1.9103
 PHW  H56   H  HCR6  0   0.245   0.2488   3.1574   0.7408
 PHW  HN6   H  HNH1  0   0.406   2.7868  -1.6914  -2.5364
 PHW  H441  H  HCR6  0   0.255   5.4205  -0.5567   1.0865
 PHW  H451  H  HCR6  0   0.270   1.3082  -1.6619   1.4865
 PHW  H461  H  HCR6  0   0.250   1.7568  -2.5077   3.7609
 PHW  H47   H  HCR6  0   0.251   4.0465  -2.4031   4.7027
 PHW  H48   H  HCR6  0   0.253   5.8781  -1.4321   3.3450
 PHW  C3    C  C1    0  -0.321   4.8605   1.8314  -2.7239

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
 PHW  OP1   P     single    1.616  0.020  1.616
 PHW  OP4   P     single    1.616  0.020  1.616
 PHW  OP3   P     single    1.695  0.020  1.695
 PHW  OP3   C61   single    1.355  0.020  1.355
 PHW  C1    O2    single    1.415  0.020  1.415
 PHW  C2    C3    double    1.329  0.020  1.329
 PHW  C2    O2    single    1.350  0.020  1.350
 PHW  C3    C4    single    1.495  0.020  1.495
 PHW  C4    C5    single    1.532  0.020  1.532
 PHW  C5    P     single    1.872  0.020  1.872
 PHW  C5    N6    single    1.438  0.020  1.438
 PHW  C7    C8    single    1.528  0.020  1.528
 PHW  C7    N6    single    1.342  0.020  1.342
 PHW  C7    O7    double    1.221  0.020  1.221
 PHW  C8    C8A   single    1.544  0.020  1.544
 PHW  C8    N9    single    1.455  0.020  1.455
 PHW  C10   C11   single    1.529  0.020  1.529
 PHW  C10   N9    single    1.340  0.020  1.340
 PHW  C10   O10   double    1.222  0.020  1.222
 PHW  C11   C12   single    1.533  0.020  1.533
 PHW  C11   N13   single    1.442  0.020  1.442
 PHW  C12   C21   single    1.514  0.020  1.514
 PHW  C12   C31   single    1.511  0.020  1.511
 PHW  C14   N13   single    1.344  0.020  1.344
 PHW  C14   O14   double    1.210  0.020  1.210
 PHW  C14   O15   single    1.345  0.020  1.345
 PHW  C16   O15   single    1.429  0.020  1.429
 PHW  C16   C41   single    1.503  0.020  1.503
 PHW  P     OP2   single    1.768  0.020  1.768
 PHW  C61   C421  aromatic  1.393  0.020  1.393
 PHW  OP2   C51   single    1.353  0.020  1.353
 PHW  C51   C52   aromatic  1.396  0.020  1.396
 PHW  C51   C56   aromatic  1.397  0.020  1.397
 PHW  C52   C53   aromatic  1.389  0.020  1.389
 PHW  C53   C54   aromatic  1.388  0.020  1.388
 PHW  C54   C55   aromatic  1.389  0.020  1.389
 PHW  C55   C56   aromatic  1.387  0.020  1.387
 PHW  C8A   C8B   single    1.528  0.020  1.528
 PHW  C8B   C8C   single    1.520  0.020  1.520
 PHW  C8C   N9    single    1.456  0.020  1.456
 PHW  C21   C22   aromatic  1.391  0.020  1.391
 PHW  C21   C26   aromatic  1.393  0.020  1.393
 PHW  C22   C23   aromatic  1.389  0.020  1.389
 PHW  C23   C24   aromatic  1.387  0.020  1.387
 PHW  C24   C25   aromatic  1.389  0.020  1.389
 PHW  C25   C26   aromatic  1.388  0.020  1.388
 PHW  C31   C32   aromatic  1.393  0.020  1.393
 PHW  C31   C36   aromatic  1.393  0.020  1.393
 PHW  C32   C33   aromatic  1.387  0.020  1.387
 PHW  C33   C34   aromatic  1.389  0.020  1.389
 PHW  C34   C35   aromatic  1.387  0.020  1.387
 PHW  C35   C36   aromatic  1.389  0.020  1.389
 PHW  C41   C42   aromatic  1.390  0.020  1.390
 PHW  C41   C46   aromatic  1.395  0.020  1.395
 PHW  C42   C43   aromatic  1.390  0.020  1.390
 PHW  C43   C44   aromatic  1.387  0.020  1.387
 PHW  C44   C45   aromatic  1.390  0.020  1.390
 PHW  C45   C46   aromatic  1.387  0.020  1.387
 PHW  C411  C61   aromatic  1.393  0.020  1.393
 PHW  C411  C451  aromatic  1.387  0.020  1.387
 PHW  C421  C431  aromatic  1.389  0.020  1.389
 PHW  C431  C441  aromatic  1.389  0.020  1.389
 PHW  C441  C451  aromatic  1.389  0.020  1.389
 PHW  OP1   HOP1  single    0.850  0.020  0.980
 PHW  OP4   H50   single    0.850  0.020  0.980
 PHW  C1    HC11  single    0.970  0.020  1.090
 PHW  C1    HC12  single    0.970  0.020  1.090
 PHW  C1    HC13  single    0.970  0.020  1.090
 PHW  C2    H2    single    0.930  0.020  1.080
 PHW  C3    H3    single    0.930  0.020  1.080
 PHW  C4    HC41  single    0.970  0.020  1.090
 PHW  C4    HC42  single    0.970  0.020  1.090
 PHW  C5    HC5   single    0.970  0.020  1.090
 PHW  C8    H8C   single    0.970  0.020  1.090
 PHW  C11   H11   single    0.970  0.020  1.090
 PHW  C12   H12   single    0.970  0.020  1.090
 PHW  C16   H161  single    0.970  0.020  1.090
 PHW  C16   H162  single    0.970  0.020  1.090
 PHW  C52   H52   single    0.930  0.020  1.080
 PHW  C53   H53   single    0.930  0.020  1.080
 PHW  C54   H54   single    0.930  0.020  1.080
 PHW  C55   H55   single    0.930  0.020  1.080
 PHW  C56   H56   single    0.930  0.020  1.080
 PHW  N6    HN6   single    0.860  0.020  1.020
 PHW  C8A   H8A1  single    0.970  0.020  1.090
 PHW  C8A   H8A2  single    0.970  0.020  1.090
 PHW  C8B   H8B1  single    0.970  0.020  1.090
 PHW  C8B   H8B2  single    0.970  0.020  1.090
 PHW  C8C   H8C1  single    0.970  0.020  1.090
 PHW  C8C   H8C2  single    0.970  0.020  1.090
 PHW  C22   H22   single    0.930  0.020  1.080
 PHW  C23   H23   single    0.930  0.020  1.080
 PHW  C24   H24   single    0.930  0.020  1.080
 PHW  C25   H25   single    0.930  0.020  1.080
 PHW  C26   H26   single    0.930  0.020  1.080
 PHW  C32   H32   single    0.930  0.020  1.080
 PHW  C33   H33   single    0.930  0.020  1.080
 PHW  C34   H34   single    0.930  0.020  1.080
 PHW  C35   H35   single    0.930  0.020  1.080
 PHW  C36   H36   single    0.930  0.020  1.080
 PHW  N13   HN31  single    0.860  0.020  1.020
 PHW  C42   H42   single    0.930  0.020  1.080
 PHW  C43   H43   single    0.930  0.020  1.080
 PHW  C44   H44   single    0.930  0.020  1.080
 PHW  C45   H45   single    0.930  0.020  1.080
 PHW  C46   H46   single    0.930  0.020  1.080
 PHW  C411  H441  single    0.930  0.020  1.080
 PHW  C421  H451  single    0.930  0.020  1.080
 PHW  C431  H461  single    0.930  0.020  1.080
 PHW  C441  H47   single    0.930  0.020  1.080
 PHW  C451  H48   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PHW  N13   C14   O15   109.73  3.000
 PHW  O15   C14   O14   124.44  3.000
 PHW  N13   C14   O14   125.83  3.000
 PHW  C16   O15   C14   118.94  3.000
 PHW  H162  C16   H161  107.58  3.000
 PHW  H162  C16   C41   111.46  3.000
 PHW  H161  C16   C41   110.60  3.000
 PHW  H162  C16   O15   110.31  3.000
 PHW  H161  C16   O15   106.69  3.000
 PHW  C41   C16   O15   110.06  3.000
 PHW  C42   C41   C46   118.98  3.000
 PHW  C46   C41   C16   121.13  3.000
 PHW  C42   C41   C16   119.88  3.000
 PHW  H46   C46   C45   118.64  3.000
 PHW  H46   C46   C41   121.04  3.000
 PHW  C45   C46   C41   120.32  3.000
 PHW  H45   C45   C44   120.03  3.000
 PHW  H45   C45   C46   119.62  3.000
 PHW  C44   C45   C46   120.35  3.000
 PHW  H44   C44   C43   120.26  3.000
 PHW  H44   C44   C45   120.09  3.000
 PHW  C43   C44   C45   119.64  3.000
 PHW  H43   C43   C42   119.76  3.000
 PHW  H43   C43   C44   120.28  3.000
 PHW  C42   C43   C44   119.96  3.000
 PHW  H42   C42   C43   119.66  3.000
 PHW  H42   C42   C41   119.60  3.000
 PHW  C43   C42   C41   120.75  3.000
 PHW  H22   C22   C21   119.51  3.000
 PHW  H22   C22   C23   119.43  3.000
 PHW  C21   C22   C23   121.06  3.000
 PHW  H23   C23   C24   120.29  3.000
 PHW  H23   C23   C22   119.73  3.000
 PHW  C24   C23   C22   119.98  3.000
 PHW  H24   C24   C25   120.21  3.000
 PHW  H24   C24   C23   120.33  3.000
 PHW  C25   C24   C23   119.46  3.000
 PHW  H25   C25   C26   119.64  3.000
 PHW  H25   C25   C24   120.04  3.000
 PHW  C26   C25   C24   120.32  3.000
 PHW  H26   C26   C21   120.51  3.000
 PHW  H26   C26   C25   118.80  3.000
 PHW  C21   C26   C25   120.68  3.000
 PHW  C12   C21   C26   121.85  3.000
 PHW  C26   C21   C22   118.49  3.000
 PHW  C12   C21   C22   119.59  3.000
 PHW  H12   C12   C31   106.97  3.000
 PHW  H12   C12   C11   107.00  3.000
 PHW  C31   C12   C11   112.11  3.000
 PHW  H12   C12   C21   107.19  3.000
 PHW  C31   C12   C21   113.47  3.000
 PHW  C11   C12   C21   109.73  3.000
 PHW  H11   C11   N13   107.65  3.000
 PHW  H11   C11   C10   112.38  3.000
 PHW  N13   C11   C10   103.80  3.000
 PHW  H11   C11   C12   110.23  3.000
 PHW  N13   C11   C12   110.26  3.000
 PHW  C10   C11   C12   112.25  3.000
 PHW  N9    C10   O10   122.02  3.000
 PHW  O10   C10   C11   119.23  3.000
 PHW  N9    C10   C11   118.17  3.000
 PHW  HN31  N13   C11   116.64  3.000
 PHW  HN31  N13   C14   118.42  3.000
 PHW  C11   N13   C14   123.95  3.000
 PHW  C36   C31   C32   118.34  3.000
 PHW  C36   C31   C12   122.57  3.000
 PHW  C32   C31   C12   119.09  3.000
 PHW  H32   C32   C33   119.58  3.000
 PHW  H32   C32   C31   119.36  3.000
 PHW  C33   C32   C31   121.06  3.000
 PHW  H33   C33   C34   120.18  3.000
 PHW  H33   C33   C32   119.75  3.000
 PHW  C34   C33   C32   120.08  3.000
 PHW  H34   C34   C35   120.22  3.000
 PHW  H34   C34   C33   120.33  3.000
 PHW  C35   C34   C33   119.45  3.000
 PHW  H35   C35   C36   119.58  3.000
 PHW  H35   C35   C34   120.17  3.000
 PHW  C36   C35   C34   120.25  3.000
 PHW  H36   C36   C35   118.40  3.000
 PHW  H36   C36   C31   120.77  3.000
 PHW  C35   C36   C31   120.82  3.000
 PHW  C8C   N9    C8    111.76  3.000
 PHW  C8C   N9    C10   128.03  3.000
 PHW  C8    N9    C10   119.03  3.000
 PHW  H8C   C8    C8A   111.27  3.000
 PHW  H8C   C8    C7    111.80  3.000
 PHW  C8A   C8    C7    110.54  3.000
 PHW  H8C   C8    N9    111.21  3.000
 PHW  C8A   C8    N9    104.10  3.000
 PHW  C7    C8    N9    107.60  3.000
 PHW  N6    C7    O7    122.91  3.000
 PHW  O7    C7    C8    120.18  3.000
 PHW  N6    C7    C8    116.85  3.000
 PHW  H8A2  C8A   H8A1  107.58  3.000
 PHW  H8A2  C8A   C8B   112.92  3.000
 PHW  H8A1  C8A   C8B   109.73  3.000
 PHW  H8A2  C8A   C8    111.28  3.000
 PHW  H8A1  C8A   C8    110.76  3.000
 PHW  C8B   C8A   C8    104.60  3.000
 PHW  H8B2  C8B   H8B1  108.06  3.000
 PHW  H8B2  C8B   C8C   109.81  3.000
 PHW  H8B1  C8B   C8C   112.27  3.000
 PHW  H8B2  C8B   C8A   110.77  3.000
 PHW  H8B1  C8B   C8A   112.57  3.000
 PHW  C8C   C8B   C8A   103.34  3.000
 PHW  H8C2  C8C   H8C1  108.46  3.000
 PHW  H8C2  C8C   C8B   112.32  3.000
 PHW  H8C1  C8C   C8B   111.46  3.000
 PHW  H8C2  C8C   N9    111.35  3.000
 PHW  H8C1  C8C   N9    111.43  3.000
 PHW  C8B   C8C   N9    101.76  3.000
 PHW  HOP1  OP1   P     112.13  3.000
 PHW  H50   OP4   P     116.39  3.000
 PHW  C61   OP3   P     126.87  3.000
 PHW  HC13  C1    HC12  108.59  3.000
 PHW  HC13  C1    HC11  108.71  3.000
 PHW  HC12  C1    HC11  108.65  3.000
 PHW  HC13  C1    O2    111.71  3.000
 PHW  HC12  C1    O2    111.67  3.000
 PHW  HC11  C1    O2    107.41  3.000
 PHW  H2    C2    O2    116.35  3.000
 PHW  H2    C2    C3    121.46  3.000
 PHW  O2    C2    C3    122.17  3.000
 PHW  HC42  C4    HC41  106.63  3.000
 PHW  HC42  C4    C5    111.02  3.000
 PHW  HC41  C4    C5    106.61  3.000
 PHW  HC42  C4    C3    111.24  3.000
 PHW  HC41  C4    C3    109.60  3.000
 PHW  C5    C4    C3    111.52  3.000
 PHW  HC5   C5    N6    107.41  3.000
 PHW  HC5   C5    P     106.66  3.000
 PHW  N6    C5    P     111.42  3.000
 PHW  HC5   C5    C4    108.40  3.000
 PHW  N6    C5    C4    111.55  3.000
 PHW  P     C5    C4    111.16  3.000
 PHW  C2    O2    C1    114.96  3.000
 PHW  OP2   P     C5     87.45  3.000
 PHW  OP2   P     OP3   175.61  3.000
 PHW  C5    P     OP3    88.32  3.000
 PHW  OP2   P     OP4    92.72  3.000
 PHW  C5    P     OP4   125.53  3.000
 PHW  OP3   P     OP4    88.79  3.000
 PHW  OP2   P     OP1    91.66  3.000
 PHW  C5    P     OP1   118.10  3.000
 PHW  OP3   P     OP1    91.37  3.000
 PHW  OP4   P     OP1   116.34  3.000
 PHW  C421  C61   C411  119.56  3.000
 PHW  C411  C61   OP3   119.53  3.000
 PHW  C421  C61   OP3   120.81  3.000
 PHW  C51   OP2   P     126.13  3.000
 PHW  C56   C51   C52   119.16  3.000
 PHW  C56   C51   OP2   122.10  3.000
 PHW  C52   C51   OP2   118.73  3.000
 PHW  H52   C52   C53   120.14  3.000
 PHW  H52   C52   C51   119.61  3.000
 PHW  C53   C52   C51   120.24  3.000
 PHW  H53   C53   C54   120.15  3.000
 PHW  H53   C53   C52   119.33  3.000
 PHW  C54   C53   C52   120.51  3.000
 PHW  H54   C54   C55   120.31  3.000
 PHW  H54   C54   C53   120.41  3.000
 PHW  C55   C54   C53   119.28  3.000
 PHW  H55   C55   C56   119.17  3.000
 PHW  H55   C55   C54   120.10  3.000
 PHW  C56   C55   C54   120.73  3.000
 PHW  H56   C56   C55   119.02  3.000
 PHW  H56   C56   C51   120.91  3.000
 PHW  C55   C56   C51   120.07  3.000
 PHW  HN6   N6    C5    118.88  3.000
 PHW  HN6   N6    C7    119.14  3.000
 PHW  C5    N6    C7    121.02  3.000
 PHW  H441  C411  C451  120.27  3.000
 PHW  H441  C411  C61   119.62  3.000
 PHW  C451  C411  C61   120.11  3.000
 PHW  H451  C421  C431  120.48  3.000
 PHW  H451  C421  C61   119.59  3.000
 PHW  C431  C421  C61   119.89  3.000
 PHW  H461  C431  C441  119.97  3.000
 PHW  H461  C431  C421  119.33  3.000
 PHW  C441  C431  C421  120.70  3.000
 PHW  H47   C441  C451  120.30  3.000
 PHW  H47   C441  C431  120.46  3.000
 PHW  C451  C441  C431  119.23  3.000
 PHW  H48   C451  C441  120.08  3.000
 PHW  H48   C451  C411  119.42  3.000
 PHW  C441  C451  C411  120.50  3.000
 PHW  H3    C3    C4    117.09  3.000
 PHW  H3    C3    C2    119.51  3.000
 PHW  C4    C3    C2    123.40  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
 PHW  CONST_01  C44   C43   C42   C41      0.00   0.0  0
 PHW  CONST_02  C44   C45   C46   C41      0.00   0.0  0
 PHW  CONST_03  C43   C42   C41   C46      0.00   0.0  0
 PHW  CONST_04  C43   C44   C45   C46      0.00   0.0  0
 PHW  CONST_05  C42   C43   C44   C45      0.00   0.0  0
 PHW  CONST_06  C42   C41   C46   C45      0.00   0.0  0
 PHW  CONST_07  C25   C26   C21   C22      0.00   0.0  0
 PHW  CONST_08  C25   C24   C23   C22      0.00   0.0  0
 PHW  CONST_09  C26   C21   C22   C23      0.00   0.0  0
 PHW  CONST_10  C26   C25   C24   C23      0.00   0.0  0
 PHW  CONST_11  C21   C22   C23   C24      0.00   0.0  0
 PHW  CONST_12  C21   C26   C25   C24      0.00   0.0  0
 PHW  CONST_13  C34   C33   C32   C31      0.00   0.0  0
 PHW  CONST_14  C34   C35   C36   C31      0.00   0.0  0
 PHW  CONST_15  C35   C36   C31   C32      0.00   0.0  0
 PHW  CONST_16  C35   C34   C33   C32      0.00   0.0  0
 PHW  CONST_17  C36   C31   C32   C33      0.00   0.0  0
 PHW  CONST_18  C36   C35   C34   C33      0.00   0.0  0
 PHW  CONST_19  C441  C431  C421  C61      0.00   0.0  0
 PHW  CONST_20  C441  C451  C411  C61      0.00   0.0  0
 PHW  CONST_21  C54   C53   C52   C51      0.00   0.0  0
 PHW  CONST_22  C54   C55   C56   C51      0.00   0.0  0
 PHW  CONST_23  C55   C56   C51   C52      0.00   0.0  0
 PHW  CONST_24  C55   C54   C53   C52      0.00   0.0  0
 PHW  CONST_25  C56   C51   C52   C53      0.00   0.0  0
 PHW  CONST_26  C56   C55   C54   C53      0.00   0.0  0
 PHW  CONST_27  C431  C421  C61   C411     0.00   0.0  0
 PHW  CONST_28  C431  C441  C451  C411     0.00   0.0  0
 PHW  CONST_29  C451  C411  C61   C421     0.00   0.0  0
 PHW  CONST_30  C451  C441  C431  C421     0.00   0.0  0
 PHW  CONST_31  C43   C42   C41   C16    180.00   0.0  0
 PHW  CONST_32  C45   C46   C41   C16    180.00   0.0  0
 PHW  CONST_33  C12   C21   C22   C23    180.00   0.0  0
 PHW  CONST_34  C12   C21   C26   C25    180.00   0.0  0
 PHW  CONST_35  C33   C32   C31   C12    180.00   0.0  0
 PHW  CONST_36  C35   C36   C31   C12    180.00   0.0  0
 PHW  CONST_37  C431  C421  C61   OP3    180.00   0.0  0
 PHW  CONST_38  C451  C411  C61   OP3    180.00   0.0  0
 PHW  CONST_39  C53   C52   C51   OP2    180.00   0.0  0
 PHW  CONST_40  C55   C56   C51   OP2    180.00   0.0  0
 PHW  CONST_41  H43   C43   C42   C41    180.00   0.0  0
 PHW  CONST_42  H45   C45   C46   C41    180.00   0.0  0
 PHW  CONST_43  H42   C42   C41   C46    180.00   0.0  0
 PHW  CONST_44  H44   C44   C45   C46    180.00   0.0  0
 PHW  CONST_45  H46   C46   C45   C44    180.00   0.0  0
 PHW  CONST_46  H26   C26   C21   C22    180.00   0.0  0
 PHW  CONST_47  H24   C24   C23   C22    180.00   0.0  0
 PHW  CONST_48  H25   C25   C24   C23    180.00   0.0  0
 PHW  CONST_49  H22   C22   C23   C24    180.00   0.0  0
 PHW  CONST_50  H23   C23   C24   C25    180.00   0.0  0
 PHW  CONST_51  H33   C33   C32   C31    180.00   0.0  0
 PHW  CONST_52  H35   C35   C36   C31    180.00   0.0  0
 PHW  CONST_53  H36   C36   C31   C32    180.00   0.0  0
 PHW  CONST_54  H34   C34   C33   C32    180.00   0.0  0
 PHW  CONST_55  H32   C32   C33   C34    180.00   0.0  0
 PHW  CONST_56  H461  C431  C421  C61    180.00   0.0  0
 PHW  CONST_57  H48   C451  C411  C61    180.00   0.0  0
 PHW  CONST_58  H53   C53   C52   C51    180.00   0.0  0
 PHW  CONST_59  H55   C55   C56   C51    180.00   0.0  0
 PHW  CONST_60  H56   C56   C51   C52    180.00   0.0  0
 PHW  CONST_61  H54   C54   C53   C52    180.00   0.0  0
 PHW  CONST_62  H52   C52   C53   C54    180.00   0.0  0
 PHW  CONST_63  H451  C421  C61   C411   180.00   0.0  0
 PHW  CONST_64  H47   C441  C451  C411   180.00   0.0  0
 PHW  CONST_65  H441  C411  C61   C421   180.00   0.0  0
 PHW  CONST_67  C8C   N9    C10   C11      0.00   0.0  0
 PHW  CONST_69  C8C   N9    C10   O10    180.00   0.0  0
 PHW  CONST_70  C5    N6    C7    C8     180.00   0.0  0
 PHW  CONST_71  HN6   N6    C7    C8       0.00   0.0  0
 PHW  CONST_72  C5    N6    C7    O7       0.00   0.0  0
 PHW  Var_01    C8A   C8B   C8C   N9     -37.68  30.0  1
 PHW  Var_02    C8C   C8B   C8A   C8      31.78  30.0  1
 PHW  Var_03    C8B   C8C   N9    C8      31.03  30.0  1
 PHW  Var_04    C31   C12   C21   C22    125.26  30.0  2
 PHW  Var_05    C32   C31   C12   C21    -94.32  30.0  2
 PHW  Var_06    C42   C41   C16   O15    126.41  30.0  2
 PHW  Var_07    C421  C61   OP3   P       85.60  30.0  2
 PHW  Var_08    C52   C51   OP2   P      106.45  30.0  2
 PHW  Var_09    C41   C16   O15   C14    105.17  30.0  2
 PHW  Var_10    OP2   P     OP3   C61    158.47  30.0  3
 PHW  Var_11    O2    C2    C3    C4     177.80   0.0  2
 PHW  Var_12    C11   N13   C14   O14      9.97  30.0  2
 PHW  Var_13    N13   C14   O15   C16   -166.05  30.0  2
 PHW  Var_14    C3    C2    O2    C1     156.50  30.0  1
 PHW  Var_15    C5    C4    C3    C2     118.24  30.0  3
 PHW  Var_16    HC11  C1    O2    C2     175.93  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
 PHW  chir_01  C11  C10  C12  N13  negativ
 PHW  chir_02  C8   N9   C8A  C7   negativ
 PHW  chir_03  C5   P    N6   C4   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
 PHW  plan-1  C2    0.020
 PHW  plan-1  C4    0.020
 PHW  plan-1  O2    0.020
 PHW  plan-1  H2    0.020
 PHW  plan-1  H3    0.020
 PHW  plan-1  C3    0.020
 PHW  plan-2  C14   0.020
 PHW  plan-2  O14   0.020
 PHW  plan-2  O15   0.020
 PHW  plan-2  N13   0.020
 PHW  plan-3  C16   0.020
 PHW  plan-3  C41   0.020
 PHW  plan-3  C46   0.020
 PHW  plan-3  C45   0.020
 PHW  plan-3  C44   0.020
 PHW  plan-3  C43   0.020
 PHW  plan-3  C42   0.020
 PHW  plan-3  H46   0.020
 PHW  plan-3  H45   0.020
 PHW  plan-3  H44   0.020
 PHW  plan-3  H43   0.020
 PHW  plan-3  H42   0.020
 PHW  plan-4  C22   0.020
 PHW  plan-4  C23   0.020
 PHW  plan-4  C24   0.020
 PHW  plan-4  C25   0.020
 PHW  plan-4  C26   0.020
 PHW  plan-4  C21   0.020
 PHW  plan-4  C12   0.020
 PHW  plan-4  H22   0.020
 PHW  plan-4  H23   0.020
 PHW  plan-4  H24   0.020
 PHW  plan-4  H25   0.020
 PHW  plan-4  H26   0.020
 PHW  plan-5  C12   0.020
 PHW  plan-5  C31   0.020
 PHW  plan-5  C32   0.020
 PHW  plan-5  C33   0.020
 PHW  plan-5  C34   0.020
 PHW  plan-5  C35   0.020
 PHW  plan-5  C36   0.020
 PHW  plan-5  H32   0.020
 PHW  plan-5  H33   0.020
 PHW  plan-5  H34   0.020
 PHW  plan-5  H35   0.020
 PHW  plan-5  H36   0.020
 PHW  plan-6  OP3   0.020
 PHW  plan-6  C61   0.020
 PHW  plan-6  C411  0.020
 PHW  plan-6  C421  0.020
 PHW  plan-6  C431  0.020
 PHW  plan-6  C441  0.020
 PHW  plan-6  C451  0.020
 PHW  plan-6  H441  0.020
 PHW  plan-6  H451  0.020
 PHW  plan-6  H461  0.020
 PHW  plan-6  H47   0.020
 PHW  plan-6  H48   0.020
 PHW  plan-7  OP2   0.020
 PHW  plan-7  C51   0.020
 PHW  plan-7  C52   0.020
 PHW  plan-7  C53   0.020
 PHW  plan-7  C54   0.020
 PHW  plan-7  C55   0.020
 PHW  plan-7  C56   0.020
 PHW  plan-7  H52   0.020
 PHW  plan-7  H53   0.020
 PHW  plan-7  H54   0.020
 PHW  plan-7  H55   0.020
 PHW  plan-7  H56   0.020
 PHW  plan-8  C8    0.020
 PHW  plan-8  C7    0.020
 PHW  plan-8  O7    0.020
 PHW  plan-8  C5    0.020
 PHW  plan-8  N6    0.020
 PHW  plan-8  HN6   0.020
 PHW  plan-9  C11   0.020
 PHW  plan-9  C10   0.020
 PHW  plan-9  O10   0.020
 PHW  plan-9  N9    0.020
 PHW  plan-9  C8    0.020
 PHW  plan-9  C8C   0.020

