# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 19:07:44 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCc2ccccc2)C(c3ccccc3)c4ccccc4)[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
 PHV  PHV  N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide  peptide  83  45  .  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_PHV
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
 PHV  C14   C  C      0   0.776  -2.8043  -0.6152   1.1548
 PHV  O14   O  O      0  -0.501  -3.2781  -0.0821   2.1335
 PHV  O15   O  O2     0  -0.479  -3.1306  -1.8396   0.7331
 PHV  C16   C  CH2    0  -0.239  -4.1938  -2.5048   1.4209
 PHV  C41   C  CR6    0   0.076  -4.6029  -3.6748   0.5775
 PHV  C42   C  CR16   0  -0.303  -4.4242  -4.9767   1.0290
 PHV  C43   C  CR16   0  -0.240  -4.8131  -6.0569   0.2447
 PHV  C44   C  CR16   0  -0.263  -5.3773  -5.8412  -1.0038
 PHV  C45   C  CR16   0  -0.243  -5.5572  -4.5411  -1.4641
 PHV  C46   C  CR16   0  -0.279  -5.1735  -3.4665  -0.6774
 PHV  C22   C  CR16   0  -0.287  -4.5396   2.6000   0.2986
 PHV  C23   C  CR16   0  -0.237  -5.8921   2.3389   0.4593
 PHV  C24   C  CR16   0  -0.268  -6.5055   1.3399  -0.2858
 PHV  C25   C  CR16   0  -0.243  -5.7559   0.6098  -1.1971
 PHV  C26   C  CR16   0  -0.316  -4.4018   0.8760  -1.3553
 PHV  C21   C  CR6    0   0.175  -3.7760   1.8708  -0.6089
 PHV  C12   C  CH1    0  -0.410  -2.2830   2.0800  -0.7491
 PHV  C11   C  CH1    0  -0.214  -1.5442   1.3286   0.3769
 PHV  C10   C  C      0   0.611  -0.0314   1.4615   0.2041
 PHV  O10   O  O      0  -0.491   0.4665   1.3269  -0.9063
 PHV  N13   N  NH1    0  -0.659  -1.8571  -0.0788   0.3512
 PHV  C31   C  CR6    0   0.170  -1.8866   3.5345  -0.8339
 PHV  C36   C  CR16   0  -0.319  -1.6306   4.3150   0.2911
 PHV  C35   C  CR16   0  -0.241  -1.2766   5.6530   0.1656
 PHV  C34   C  CR16   0  -0.270  -1.1732   6.2337  -1.0896
 PHV  C33   C  CR16   0  -0.240  -1.4272   5.4659  -2.2196
 PHV  C32   C  CR16   0  -0.304  -1.7783   4.1309  -2.0889
 PHV  N9    N  NT     0  -0.482   0.7123   1.6903   1.2919
 PHV  C8    C  CH1    0  -0.169   2.1617   1.7108   1.1769
 PHV  C7    C  C      0   0.543   2.7013   0.3973   0.6196
 PHV  O7    O  O      0  -0.515   2.1749  -0.6694   0.9143
 PHV  C8A   C  CH2    0  -0.483   2.6429   1.9102   2.6237
 PHV  C8B   C  CH2    0  -0.467   1.4501   2.5502   3.3221
 PHV  C8C   C  CH2    0  -0.288   0.2619   1.8637   2.6684
 PHV  P     P  P      0   1.172   5.3550   0.0664  -2.2474
 PHV  C1    C  CH3    0  -0.395   8.7136  -4.4487   1.8843
 PHV  C2    C  CH2    0  -0.120   7.2399  -2.7609   1.2116
 PHV  O2    O  O2     0  -0.489   7.7743  -4.0336   0.9291
 PHV  C4    C  CH2    0  -0.418   5.6314  -1.0055   0.4134
 PHV  C5    C  CH1    0  -0.332   4.6063  -0.5650  -0.6360
 PHV  N6    N  NH1    0  -0.625   3.8026   0.5269  -0.1148
 PHV  OP3   O  OP    -1  -0.895   4.1894   0.1049  -3.2376
 PHV  H16   H  HCH2   0   0.251  -3.8595  -2.8332   2.4077
 PHV  H16A  H  HCH2   0   0.248  -5.0326  -1.8190   1.5592
 PHV  H42   H  HCR6   0   0.256  -3.9793  -5.1537   2.0008
 PHV  H43   H  HCR6   0   0.259  -4.6700  -7.0655   0.6101
 PHV  H44   H  HCR6   0   0.258  -5.6776  -6.6812  -1.6169
 PHV  H45   H  HCR6   0   0.258  -6.0014  -4.3648  -2.4352
 PHV  H46   H  HCR6   0   0.249  -5.3238  -2.4567  -1.0414
 PHV  H22   H  HCR6   0   0.248  -4.0803   3.3826   0.8900
 PHV  H23   H  HCR6   0   0.253  -6.4698   2.9160   1.1699
 PHV  H24   H  HCR6   0   0.254  -7.5609   1.1357  -0.1599
 PHV  H25   H  HCR6   0   0.251  -6.2264  -0.1643  -1.7902
 PHV  H26   H  HCR6   0   0.253  -3.8227   0.3013  -2.0689
 PHV  H12   H  HCH1   0   0.273  -1.9784   1.6104  -1.6885
 PHV  H11   H  HCH1   0   0.278  -1.8724   1.7068   1.3422
 PHV  HN13  H  HNH1   0   0.398  -1.6050  -0.5871  -0.4840
 PHV  H36   H  HCR6   0   0.247  -1.7121   3.8987   1.2879
 PHV  H35   H  HCR6   0   0.256  -1.0826   6.2392   1.0545
 PHV  H34   H  HCR6   0   0.256  -0.8954   7.2751  -1.1885
 PHV  H33   H  HCR6   0   0.256  -1.3448   5.9062  -3.2051
 PHV  H32   H  HCR6   0   0.251  -1.9668   3.5378  -2.9763
 PHV  H8    H  HCH1   0   0.272   2.4736   2.5526   0.5502
 PHV  H8A   H  HCH2   0   0.250   2.8668   0.9454   3.0840
 PHV  H8AA  H  HCH2   0   0.264   3.5449   2.5183   2.6658
 PHV  H8B   H  HCH2   0   0.257   1.4634   2.4131   4.4024
 PHV  H8BA  H  HCH2   0   0.244   1.4151   3.6224   3.1182
 PHV  H8C   H  HCH2   0   0.257  -0.6383   2.4727   2.7292
 PHV  H8CA  H  HCH2   0   0.251   0.0498   0.8965   3.1328
 PHV  H1    H  HCH3   0   0.199   8.2764  -4.5243   2.8879
 PHV  H1A   H  HCH3   0   0.230   9.0810  -5.4335   1.5959
 PHV  H1B   H  HCH3   0   0.199   9.5709  -3.7665   1.9469
 PHV  H2    H  HCH2   0   0.183   6.7688  -2.7563   2.2070
 PHV  H2A   H  HCH2   0   0.185   8.0425  -2.0081   1.2451
 PHV  H3    H  HCH2   0   0.240   6.6864  -2.3853  -0.8351
 PHV  H3A   H  HCH2   0   0.203   5.4211  -3.1279   0.1405
 PHV  H4    H  HCH2   0   0.204   5.1543  -1.0116   1.4006
 PHV  H4A   H  HCH2   0   0.199   6.4294  -0.2567   0.4668
 PHV  H5    H  HCH1   0   0.199   3.9354  -1.4048  -0.8405
 PHV  HN6   H  HNH1   0   0.370   4.1579   1.4502  -0.3215
 PHV  OP1   O  O      0  -0.903   5.8710   1.4587  -1.8404
 PHV  C3    C  CH2    0  -0.480   6.2251  -2.3838   0.1527
 PHV  OP2   O  OP    -1  -0.875   6.4634  -0.9184  -2.6329

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
 PHV  P    OP2   deloc     1.532  0.020  1.532
 PHV  P    OP1   deloc     1.540  0.020  1.540
 PHV  C2   C3    single    1.514  0.020  1.514
 PHV  O2   C1    single    1.402  0.020  1.402
 PHV  O2   C2    single    1.409  0.020  1.409
 PHV  C3   C4    single    1.523  0.020  1.523
 PHV  C4   C5    single    1.532  0.020  1.532
 PHV  C5   P     single    1.886  0.020  1.886
 PHV  N6   C5    single    1.453  0.020  1.453
 PHV  C7   N6    single    1.330  0.020  1.330
 PHV  C7   O7    double    1.226  0.020  1.226
 PHV  C8   C7    single    1.526  0.020  1.526
 PHV  C8   C8A   single    1.538  0.020  1.538
 PHV  N9   C8    single    1.454  0.020  1.454
 PHV  N9   C8C   single    1.459  0.020  1.459
 PHV  C10  N9    single    1.337  0.020  1.337
 PHV  O10  C10   double    1.224  0.020  1.224
 PHV  C11  C10   single    1.528  0.020  1.528
 PHV  C12  C11   single    1.542  0.020  1.542
 PHV  N13  C11   single    1.442  0.020  1.442
 PHV  N13  C14   single    1.353  0.020  1.353
 PHV  C14  O14   double    1.211  0.020  1.211
 PHV  O15  C14   single    1.335  0.020  1.335
 PHV  O15  C16   single    1.430  0.020  1.430
 PHV  C16  C41   single    1.499  0.020  1.499
 PHV  C21  C12   single    1.514  0.020  1.514
 PHV  C21  C26   aromatic  1.392  0.020  1.392
 PHV  C22  C21   aromatic  1.392  0.020  1.392
 PHV  C23  C22   aromatic  1.387  0.020  1.387
 PHV  C23  C24   aromatic  1.389  0.020  1.389
 PHV  C24  C25   aromatic  1.388  0.020  1.388
 PHV  C25  C26   aromatic  1.389  0.020  1.389
 PHV  C31  C12   single    1.510  0.020  1.510
 PHV  C31  C32   aromatic  1.394  0.020  1.394
 PHV  C33  C32   aromatic  1.387  0.020  1.387
 PHV  C34  C33   aromatic  1.390  0.020  1.390
 PHV  C35  C34   aromatic  1.387  0.020  1.387
 PHV  C35  C36   aromatic  1.390  0.020  1.390
 PHV  C36  C31   aromatic  1.393  0.020  1.393
 PHV  C41  C42   aromatic  1.389  0.020  1.389
 PHV  C41  C46   aromatic  1.394  0.020  1.394
 PHV  C42  C43   aromatic  1.390  0.020  1.390
 PHV  C43  C44   aromatic  1.387  0.020  1.387
 PHV  C45  C44   aromatic  1.391  0.020  1.391
 PHV  C46  C45   aromatic  1.386  0.020  1.386
 PHV  C8B  C8A   single    1.523  0.020  1.523
 PHV  C8C  C8B   single    1.520  0.020  1.520
 PHV  P    OP3   deloc     1.530  0.020  1.530
 PHV  C1   H1    single    0.970  0.020  1.090
 PHV  C1   H1A   single    0.970  0.020  1.090
 PHV  C1   H1B   single    0.970  0.020  1.090
 PHV  C2   H2    single    0.970  0.020  1.090
 PHV  C2   H2A   single    0.970  0.020  1.090
 PHV  C3   H3    single    0.970  0.020  1.090
 PHV  C3   H3A   single    0.970  0.020  1.090
 PHV  C4   H4    single    0.970  0.020  1.090
 PHV  C4   H4A   single    0.970  0.020  1.090
 PHV  C5   H5    single    0.970  0.020  1.090
 PHV  N6   HN6   single    0.860  0.020  1.020
 PHV  C8   H8    single    0.970  0.020  1.090
 PHV  C11  H11   single    0.970  0.020  1.090
 PHV  C12  H12   single    0.970  0.020  1.090
 PHV  N13  HN13  single    0.890  0.020  1.040
 PHV  C16  H16   single    0.970  0.020  1.090
 PHV  C16  H16A  single    0.970  0.020  1.090
 PHV  C22  H22   single    0.930  0.020  1.080
 PHV  C23  H23   single    0.930  0.020  1.080
 PHV  C24  H24   single    0.930  0.020  1.080
 PHV  C25  H25   single    0.930  0.020  1.080
 PHV  C26  H26   single    0.930  0.020  1.080
 PHV  C32  H32   single    0.930  0.020  1.080
 PHV  C33  H33   single    0.930  0.020  1.080
 PHV  C34  H34   single    0.930  0.020  1.080
 PHV  C35  H35   single    0.930  0.020  1.080
 PHV  C36  H36   single    0.930  0.020  1.080
 PHV  C42  H42   single    0.930  0.020  1.080
 PHV  C43  H43   single    0.930  0.020  1.080
 PHV  C44  H44   single    0.930  0.020  1.080
 PHV  C45  H45   single    0.930  0.020  1.080
 PHV  C46  H46   single    0.930  0.020  1.080
 PHV  C8A  H8A   single    0.970  0.020  1.090
 PHV  C8A  H8AA  single    0.970  0.020  1.090
 PHV  C8B  H8B   single    0.970  0.020  1.090
 PHV  C8B  H8BA  single    0.970  0.020  1.090
 PHV  C8C  H8C   single    0.970  0.020  1.090
 PHV  C8C  H8CA  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
 PHV  N13   C14  O15  110.30  3.000
 PHV  O15   C14  O14  124.28  3.000
 PHV  N13   C14  O14  125.40  3.000
 PHV  C16   O15  C14  117.14  3.000
 PHV  H16A  C16  H16  108.02  3.000
 PHV  H16A  C16  C41  110.59  3.000
 PHV  H16   C16  C41  110.93  3.000
 PHV  H16A  C16  O15  109.85  3.000
 PHV  H16   C16  O15  110.29  3.000
 PHV  C41   C16  O15  107.18  3.000
 PHV  C46   C41  C42  119.02  3.000
 PHV  C46   C41  C16  120.10  3.000
 PHV  C42   C41  C16  120.88  3.000
 PHV  H42   C42  C43  119.60  3.000
 PHV  H42   C42  C41  119.82  3.000
 PHV  C43   C42  C41  120.58  3.000
 PHV  H43   C43  C44  120.17  3.000
 PHV  H43   C43  C42  119.78  3.000
 PHV  C44   C43  C42  120.05  3.000
 PHV  H44   C44  C45  120.14  3.000
 PHV  H44   C44  C43  120.14  3.000
 PHV  C45   C44  C43  119.73  3.000
 PHV  H45   C45  C46  119.78  3.000
 PHV  H45   C45  C44  120.15  3.000
 PHV  C46   C45  C44  120.07  3.000
 PHV  H46   C46  C45  119.56  3.000
 PHV  H46   C46  C41  119.88  3.000
 PHV  C45   C46  C41  120.55  3.000
 PHV  H22   C22  C21  120.12  3.000
 PHV  H22   C22  C23  119.10  3.000
 PHV  C21   C22  C23  120.78  3.000
 PHV  H23   C23  C24  120.00  3.000
 PHV  H23   C23  C22  119.75  3.000
 PHV  C24   C23  C22  120.26  3.000
 PHV  H24   C24  C25  120.26  3.000
 PHV  H24   C24  C23  120.26  3.000
 PHV  C25   C24  C23  119.48  3.000
 PHV  H25   C25  C26  119.88  3.000
 PHV  H25   C25  C24  120.08  3.000
 PHV  C26   C25  C24  120.04  3.000
 PHV  H26   C26  C21  119.45  3.000
 PHV  H26   C26  C25  119.61  3.000
 PHV  C21   C26  C25  120.94  3.000
 PHV  C12   C21  C26  119.49  3.000
 PHV  C26   C21  C22  118.50  3.000
 PHV  C12   C21  C22  121.93  3.000
 PHV  H12   C12  C31  106.99  3.000
 PHV  H12   C12  C11  106.53  3.000
 PHV  C31   C12  C11  112.62  3.000
 PHV  H12   C12  C21  107.15  3.000
 PHV  C31   C12  C21  113.40  3.000
 PHV  C11   C12  C21  109.73  3.000
 PHV  H11   C11  N13  106.84  3.000
 PHV  H11   C11  C10  111.64  3.000
 PHV  N13   C11  C10  107.32  3.000
 PHV  H11   C11  C12  109.52  3.000
 PHV  N13   C11  C12  111.02  3.000
 PHV  C10   C11  C12  110.45  3.000
 PHV  N9    C10  O10  122.03  3.000
 PHV  O10   C10  C11  119.70  3.000
 PHV  N9    C10  C11  118.25  3.000
 PHV  HN13  N13  C11  116.86  3.000
 PHV  HN13  N13  C14  117.80  3.000
 PHV  C11   N13  C14  121.89  3.000
 PHV  C32   C31  C36  118.25  3.000
 PHV  C36   C31  C12  122.86  3.000
 PHV  C32   C31  C12  118.89  3.000
 PHV  H36   C36  C35  118.18  3.000
 PHV  H36   C36  C31  120.93  3.000
 PHV  C35   C36  C31  120.89  3.000
 PHV  H35   C35  C34  120.21  3.000
 PHV  H35   C35  C36  119.54  3.000
 PHV  C34   C35  C36  120.25  3.000
 PHV  H34   C34  C33  120.28  3.000
 PHV  H34   C34  C35  120.31  3.000
 PHV  C33   C34  C35  119.41  3.000
 PHV  H33   C33  C32  119.78  3.000
 PHV  H33   C33  C34  120.11  3.000
 PHV  C32   C33  C34  120.11  3.000
 PHV  H32   C32  C33  119.58  3.000
 PHV  H32   C32  C31  119.31  3.000
 PHV  C33   C32  C31  121.10  3.000
 PHV  C8C   N9   C8   112.37  3.000
 PHV  C8C   N9   C10  128.04  3.000
 PHV  C8    N9   C10  119.50  3.000
 PHV  H8    C8   C8A  110.48  3.000
 PHV  H8    C8   C7   110.61  3.000
 PHV  C8A   C8   C7   110.16  3.000
 PHV  H8    C8   N9   109.88  3.000
 PHV  C8A   C8   N9   103.85  3.000
 PHV  C7    C8   N9   111.67  3.000
 PHV  N6    C7   O7   124.98  3.000
 PHV  O7    C7   C8   120.64  3.000
 PHV  N6    C7   C8   114.25  3.000
 PHV  H8AA  C8A  H8A  107.90  3.000
 PHV  H8AA  C8A  C8B  113.35  3.000
 PHV  H8A   C8A  C8B  109.78  3.000
 PHV  H8AA  C8A  C8   111.59  3.000
 PHV  H8A   C8A  C8   110.26  3.000
 PHV  C8B   C8A  C8   103.93  3.000
 PHV  H8BA  C8B  H8B  108.01  3.000
 PHV  H8BA  C8B  C8C  109.76  3.000
 PHV  H8B   C8B  C8C  112.29  3.000
 PHV  H8BA  C8B  C8A  110.61  3.000
 PHV  H8B   C8B  C8A  113.10  3.000
 PHV  C8C   C8B  C8A  103.01  3.000
 PHV  H8CA  C8C  H8C  108.10  3.000
 PHV  H8CA  C8C  C8B  111.62  3.000
 PHV  H8C   C8C  C8B  111.70  3.000
 PHV  H8CA  C8C  N9   110.82  3.000
 PHV  H8C   C8C  N9   112.00  3.000
 PHV  C8B   C8C  N9   102.60  3.000
 PHV  OP3   P    OP2  113.87  3.000
 PHV  OP3   P    OP1  113.81  3.000
 PHV  OP2   P    OP1  113.91  3.000
 PHV  OP3   P    C5   105.01  3.000
 PHV  OP1   P    C5   102.12  3.000
 PHV  OP2   P    C5   106.68  3.000
 PHV  H1B   C1   H1A  108.27  3.000
 PHV  H1B   C1   H1   107.57  3.000
 PHV  H1A   C1   H1   108.30  3.000
 PHV  H1B   C1   O2   112.22  3.000
 PHV  H1A   C1   O2   108.24  3.000
 PHV  H1    C1   O2   112.11  3.000
 PHV  H2A   C2   H2   106.35  3.000
 PHV  H2A   C2   C3   109.85  3.000
 PHV  H2    C2   C3   110.15  3.000
 PHV  H2A   C2   O2   110.32  3.000
 PHV  H2    C2   O2   110.32  3.000
 PHV  C3    C2   O2   109.81  3.000
 PHV  C2    O2   C1   112.63  3.000
 PHV  H4A   C4   H4   106.07  3.000
 PHV  H4A   C4   C5   108.92  3.000
 PHV  H4    C4   C5   109.11  3.000
 PHV  H4A   C4   C3   110.05  3.000
 PHV  H4    C4   C3   108.58  3.000
 PHV  C5    C4   C3   113.82  3.000
 PHV  H5    C5   N6   107.74  3.000
 PHV  H5    C5   C4   108.52  3.000
 PHV  N6    C5   C4   109.92  3.000
 PHV  H5    C5   P    109.92  3.000
 PHV  N6    C5   P    105.94  3.000
 PHV  C4    C5   P    114.59  3.000
 PHV  HN6   N6   C5   114.75  3.000
 PHV  HN6   N6   C7   119.54  3.000
 PHV  C5    N6   C7   125.67  3.000
 PHV  H3A   C3   H3   107.43  3.000
 PHV  H3A   C3   C4   109.30  3.000
 PHV  H3    C3   C4   108.74  3.000
 PHV  H3A   C3   C2   109.30  3.000
 PHV  H3    C3   C2   110.47  3.000
 PHV  C4    C3   C2   111.52  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
 PHV  CONST_01  C44  C43  C42  C41     0.00   0.0  0
 PHV  CONST_02  C44  C45  C46  C41     0.00   0.0  0
 PHV  CONST_03  C45  C46  C41  C42     0.00   0.0  0
 PHV  CONST_04  C45  C44  C43  C42     0.00   0.0  0
 PHV  CONST_05  C46  C41  C42  C43     0.00   0.0  0
 PHV  CONST_06  C46  C45  C44  C43     0.00   0.0  0
 PHV  CONST_07  C25  C26  C21  C22     0.00   0.0  0
 PHV  CONST_08  C25  C24  C23  C22     0.00   0.0  0
 PHV  CONST_09  C26  C21  C22  C23     0.00   0.0  0
 PHV  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 PHV  CONST_11  C21  C22  C23  C24     0.00   0.0  0
 PHV  CONST_12  C21  C26  C25  C24     0.00   0.0  0
 PHV  CONST_13  C34  C33  C32  C31     0.00   0.0  0
 PHV  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 PHV  CONST_15  C33  C34  C35  C36     0.00   0.0  0
 PHV  CONST_16  C33  C32  C31  C36     0.00   0.0  0
 PHV  CONST_17  C32  C33  C34  C35     0.00   0.0  0
 PHV  CONST_18  C32  C31  C36  C35     0.00   0.0  0
 PHV  CONST_19  C43  C42  C41  C16   180.00   0.0  0
 PHV  CONST_20  C45  C46  C41  C16   180.00   0.0  0
 PHV  CONST_21  C12  C21  C22  C23   180.00   0.0  0
 PHV  CONST_22  C12  C21  C26  C25   180.00   0.0  0
 PHV  CONST_23  C33  C32  C31  C12   180.00   0.0  0
 PHV  CONST_24  C35  C36  C31  C12   180.00   0.0  0
 PHV  CONST_25  H43  C43  C42  C41   180.00   0.0  0
 PHV  CONST_26  H45  C45  C46  C41   180.00   0.0  0
 PHV  CONST_27  H46  C46  C41  C42   180.00   0.0  0
 PHV  CONST_28  H44  C44  C43  C42   180.00   0.0  0
 PHV  CONST_29  H42  C42  C43  C44   180.00   0.0  0
 PHV  CONST_30  H26  C26  C21  C22   180.00   0.0  0
 PHV  CONST_31  H24  C24  C23  C22   180.00   0.0  0
 PHV  CONST_32  H25  C25  C24  C23   180.00   0.0  0
 PHV  CONST_33  H22  C22  C23  C24   180.00   0.0  0
 PHV  CONST_34  H23  C23  C24  C25   180.00   0.0  0
 PHV  CONST_35  H33  C33  C32  C31   180.00   0.0  0
 PHV  CONST_36  H35  C35  C36  C31   180.00   0.0  0
 PHV  CONST_37  H34  C34  C35  C36   180.00   0.0  0
 PHV  CONST_38  H32  C32  C31  C36   180.00   0.0  0
 PHV  CONST_39  H36  C36  C35  C34   180.00   0.0  0
 PHV  CONST_40  C8   N9   C10  C11   180.00   0.0  0
 PHV  CONST_41  C8C  N9   C10  C11     0.00   0.0  0
 PHV  CONST_42  C8   N9   C10  O10     0.00   0.0  0
 PHV  CONST_43  C8C  N9   C10  O10   180.00   0.0  0
 PHV  CONST_44  C5   N6   C7   C8    180.00   0.0  0
 PHV  CONST_45  HN6  N6   C7   C8      0.00   0.0  0
 PHV  CONST_46  C5   N6   C7   O7      0.00   0.0  0
 PHV  Var_01    C8A  C8B  C8C  N9    -35.56  30.0  1
 PHV  Var_02    C8C  C8B  C8A  C8     36.31  30.0  1
 PHV  Var_03    C8B  C8C  N9   C8     22.35  30.0  1
 PHV  Var_04    C31  C12  C21  C22   -46.72  30.0  2
 PHV  Var_05    C32  C31  C12  C21   -91.94  30.0  2
 PHV  Var_06    C42  C41  C16  O15   114.88  30.0  2
 PHV  Var_07    C41  C16  O15  C14   166.05  30.0  3
 PHV  Var_08    C11  N13  C14  O14   -16.01  30.0  1
 PHV  Var_09    N13  C14  O15  C16  -175.51  30.0  3
 PHV  Var_10    C3   C2   O2   C1   -179.36  30.0  3
 PHV  Var_11    C5   C4   C3   C2    179.44  30.0  3
 PHV  Var_12    C4   C3   C2   O2   -179.45  30.0  3
 PHV  Var_13    H1   C1   O2   C2     60.80  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
 PHV  chir_01  C11  C10  C12  N13  negativ
 PHV  chir_02  C8   N9   C8A  C7   negativ
 PHV  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
 PHV  plan-1  C14  0.020
 PHV  plan-1  O14  0.020
 PHV  plan-1  O15  0.020
 PHV  plan-1  N13  0.020
 PHV  plan-2  C16  0.020
 PHV  plan-2  C41  0.020
 PHV  plan-2  C42  0.020
 PHV  plan-2  C43  0.020
 PHV  plan-2  C44  0.020
 PHV  plan-2  C45  0.020
 PHV  plan-2  C46  0.020
 PHV  plan-2  H42  0.020
 PHV  plan-2  H43  0.020
 PHV  plan-2  H44  0.020
 PHV  plan-2  H45  0.020
 PHV  plan-2  H46  0.020
 PHV  plan-3  C22  0.020
 PHV  plan-3  C23  0.020
 PHV  plan-3  C24  0.020
 PHV  plan-3  C25  0.020
 PHV  plan-3  C26  0.020
 PHV  plan-3  C21  0.020
 PHV  plan-3  C12  0.020
 PHV  plan-3  H22  0.020
 PHV  plan-3  H23  0.020
 PHV  plan-3  H24  0.020
 PHV  plan-3  H25  0.020
 PHV  plan-3  H26  0.020
 PHV  plan-4  C12  0.020
 PHV  plan-4  C31  0.020
 PHV  plan-4  C36  0.020
 PHV  plan-4  C35  0.020
 PHV  plan-4  C34  0.020
 PHV  plan-4  C33  0.020
 PHV  plan-4  C32  0.020
 PHV  plan-4  H36  0.020
 PHV  plan-4  H35  0.020
 PHV  plan-4  H34  0.020
 PHV  plan-4  H33  0.020
 PHV  plan-4  H32  0.020
 PHV  plan-5  C8   0.020
 PHV  plan-5  C7   0.020
 PHV  plan-5  O7   0.020
 PHV  plan-5  C5   0.020
 PHV  plan-5  N6   0.020
 PHV  plan-5  HN6  0.020
 PHV  plan-6  C11  0.020
 PHV  plan-6  C10  0.020
 PHV  plan-6  O10  0.020
 PHV  plan-6  N9   0.020
 PHV  plan-6  C8   0.020
 PHV  plan-6  C8C  0.020

