# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 00:35:20 2021
#   Inital geometry file: a 217 line input string
#   Ligand name: 9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3C=CC(C=C3Oc4cc(ccc24)N(C)C)=[N+](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
 PVY  PVY  9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium  ligand  88  44  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PVY
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
 PVY  CBO  C  CH3   0  -0.663  86.3959  53.7948   7.6943
 PVY  CBN  C  CH2   0  -0.419  85.5151  52.8509   8.5013
 PVY  CBM  C  CH2   0  -0.406  84.0335  53.0011   8.1783
 PVY  CBL  C  CH2   0  -0.410  83.1441  52.0580   8.9791
 PVY  CBK  C  CH2   0  -0.451  81.6662  52.2136   8.6444
 PVY  CBJ  C  CH2   0  -0.189  80.7508  51.3212   9.4679
 PVY  OBI  O  O2    0  -0.493  81.0276  49.9413   9.3193
 PVY  CBH  C  CH2   0  -0.208  80.4938  49.3550   8.1563
 PVY  CBG  C  CH2   0  -0.153  79.0740  48.8622   8.3989
 PVY  OBF  O  O2    0  -0.493  78.5921  48.3178   7.1956
 PVY  CBE  C  CH2   0  -0.130  77.2682  47.8594   7.2848
 PVY  CBD  C  CH2   0  -0.337  76.8476  47.3774   5.9042
 PVY  NBB  N  NH1   0  -0.651  75.4952  46.8687   5.9020
 PVY  CBA  C  C     0   0.548  74.4215  47.6553   5.7444
 PVY  OBC  O  O     0  -0.477  74.4908  48.8672   5.6009
 PVY  CAQ  C  CR6   0  -0.007  73.0888  46.9654   5.7412
 PVY  CAP  C  CR16  0  -0.282  71.9679  47.7319   6.0373
 PVY  CAR  C  CR16  0  -0.280  72.9217  45.6258   5.4097
 PVY  CAS  C  CR16  0  -0.236  71.6562  45.0677   5.3951
 PVY  CAT  C  CR6   0  -0.088  70.5336  45.8251   5.7134
 PVY  CBP  C  C     0   0.498  69.2169  45.1272   5.6889
 PVY  OBR  O  OH1   0  -0.587  68.2658  45.8010   6.3078
 PVY  OBQ  O  O     0  -0.420  69.0523  44.0523   5.1689
 PVY  CAG  C  CR6   0   0.018  70.6950  47.1781   6.0321
 PVY  CAC  C  C     0   0.284  69.5767  48.1122   6.3048
 PVY  CAB  C  CR6   0  -0.031  69.2800  48.4979   7.6118
 PVY  CAK  C  CR16  0  -0.311  69.9175  47.9753   8.7642
 PVY  CAJ  C  CR16  0  -0.327  69.5803  48.3862  10.0138
 PVY  CAI  C  CR6   0   0.438  68.5606  49.3709  10.2170
 PVY  NAU  N  N     1  -0.486  68.2389  49.7776  11.4499
 PVY  CAW  C  CH3   0  -0.550  67.2052  50.7771  11.6405
 PVY  CAV  C  CH3   0  -0.550  68.9109  49.2285  12.6142
 PVY  CAH  C  CR16  0  -0.480  67.9067  49.8931   9.0813
 PVY  CAA  C  CR6   0   0.432  68.2635  49.4576   7.8301
 PVY  OAF  O  O2    0  -0.465  67.5979  49.9850   6.7902
 PVY  CAE  C  CR6   0   0.431  67.8612  49.6325   5.5218
 PVY  CAO  C  CR16  0  -0.479  67.1129  50.2333   4.5407
 PVY  CAD  C  CR6   0  -0.028  68.8722  48.6833   5.2429
 PVY  CAL  C  CR16  0  -0.317  69.0966  48.3781   3.8776
 PVY  CAM  C  CR16  0  -0.326  68.3671  48.9546   2.8879
 PVY  CAN  C  CR6   0   0.437  67.3402  49.9062   3.1873
 PVY  NAX  N  NT    0  -0.486  66.6226  50.4685   2.2080
 PVY  CAZ  C  CH3   0  -0.550  65.6000  51.4462   2.5253
 PVY  CAY  C  CH3   0  -0.550  66.8461  50.1059   0.8198
 PVY  H1   H  HCH3  0   0.226  87.4523  53.6576   7.9283
 PVY  H2   H  HCH3  0   0.216  86.2722  53.6310   6.6220
 PVY  H3   H  HCH3  0   0.216  86.1468  54.8379   7.8976
 PVY  H4   H  HCH2  0   0.210  85.8223  51.8166   8.3175
 PVY  H5   H  HCH2  0   0.210  85.6719  53.0281   9.5698
 PVY  H6   H  HCH2  0   0.206  83.7259  54.0366   8.3629
 PVY  H7   H  HCH2  0   0.206  83.8775  52.8249   7.1081
 PVY  H8   H  HCH2  0   0.214  83.4572  51.0259   8.7968
 PVY  H9   H  HCH2  0   0.207  83.2943  52.2397  10.0493
 PVY  H10  H  HCH2  0   0.223  81.3550  53.2484   8.8220
 PVY  H11  H  HCH2  0   0.221  81.5075  52.0339   7.5758
 PVY  H12  H  HCH2  0   0.223  80.8805  51.5447  10.5302
 PVY  H13  H  HCH2  0   0.214  79.7039  51.5422   9.2241
 PVY  H14  H  HCH2  0   0.233  81.1350  48.5106   7.8896
 PVY  H15  H  HCH2  0   0.210  80.5036  50.0468   7.3050
 PVY  H16  H  HCH2  0   0.202  78.4328  49.6916   8.7319
 PVY  H17  H  HCH2  0   0.204  79.0726  48.1127   9.2022
 PVY  H18  H  HCH2  0   0.208  76.5978  48.6615   7.6217
 PVY  H19  H  HCH2  0   0.206  77.1796  47.0379   8.0092
 PVY  H20  H  HCH2  0   0.264  77.5052  46.5739   5.5721
 PVY  H21  H  HCH2  0   0.254  76.9296  48.1899   5.1825
 PVY  H22  H  HNH1  0   0.415  75.3705  45.8953   6.1253
 PVY  H23  H  HCR6  0   0.278  72.0859  48.7827   6.2675
 PVY  H24  H  HCR6  0   0.276  73.7624  45.0022   5.1363
 PVY  H25  H  HCR6  0   0.285  71.5407  44.0249   5.1348
 PVY  H26  H  HOH1  0   0.496  67.4214  45.3266   6.2546
 PVY  H27  H  HCR6  0   0.278  70.6893  47.2268   8.6478
 PVY  H28  H  HCR6  0   0.296  70.0958  47.9540  10.8579
 PVY  H29  H  HCH3  0   0.275  67.0854  50.9697  12.7009
 PVY  H30  H  HCH3  0   0.257  67.4666  51.7188  11.1542
 PVY  H31  H  HCH3  0   0.257  66.2443  50.4400  11.2479
 PVY  H32  H  HCH3  0   0.273  68.5183  49.7051  13.5062
 PVY  H33  H  HCH3  0   0.258  68.7435  48.1544  12.7069
 PVY  H34  H  HCH3  0   0.258  69.9855  49.4123  12.5823
 PVY  H35  H  HCR6  0   0.304  67.1249  50.6332   9.1665
 PVY  H36  H  HCR6  0   0.304  66.3548  50.9466   4.8305
 PVY  H37  H  HCR6  0   0.278  69.8713  47.6703   3.6141
 PVY  H38  H  HCR6  0   0.296  68.5799  48.6852   1.8649
 PVY  H39  H  HCH3  0   0.257  66.0190  52.3053   3.0520
 PVY  H40  H  HCH3  0   0.275  65.1497  51.8063   1.6064
 PVY  H41  H  HCH3  0   0.256  64.8094  51.0147   3.1423
 PVY  H42  H  HCH3  0   0.258  66.6947  49.0383   0.6556
 PVY  H43  H  HCH3  0   0.273  66.1378  50.6400   0.1959
 PVY  H44  H  HCH3  0   0.257  67.8519  50.3702   0.4895

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
 PVY  CAY  NAX  single    1.452  0.020  1.452
 PVY  NAX  CAZ  single    1.450  0.020  1.450
 PVY  NAX  CAN  single    1.338  0.020  1.338
 PVY  CAM  CAN  aromatic  1.432  0.020  1.432
 PVY  CAM  CAL  aromatic  1.358  0.020  1.358
 PVY  CAN  CAO  aromatic  1.411  0.020  1.411
 PVY  CAL  CAD  aromatic  1.417  0.020  1.417
 PVY  CAO  CAE  aromatic  1.372  0.020  1.372
 PVY  OBQ  CBP  double    1.205  0.020  1.205
 PVY  CAD  CAE  aromatic  1.415  0.020  1.415
 PVY  CAD  CAC  single    1.396  0.020  1.396
 PVY  OBC  CBA  double    1.222  0.020  1.222
 PVY  CAR  CAS  aromatic  1.383  0.020  1.383
 PVY  CAR  CAQ  aromatic  1.390  0.020  1.390
 PVY  CAS  CAT  aromatic  1.391  0.020  1.391
 PVY  CAE  OAF  single    1.342  0.020  1.342
 PVY  CBA  CAQ  single    1.501  0.020  1.501
 PVY  CBA  NBB  single    1.340  0.020  1.340
 PVY  CAQ  CAP  aromatic  1.390  0.020  1.390
 PVY  CAT  CBP  single    1.490  0.020  1.490
 PVY  CAT  CAG  aromatic  1.399  0.020  1.399
 PVY  CBP  OBR  single    1.320  0.020  1.320
 PVY  CAP  CAG  aromatic  1.388  0.020  1.388
 PVY  CAG  CAC  single    1.482  0.020  1.482
 PVY  NBB  CBD  single    1.445  0.020  1.445
 PVY  CAC  CAB  double    1.395  0.020  1.395
 PVY  CBD  CBE  single    1.522  0.020  1.522
 PVY  OAF  CAA  single    1.343  0.020  1.343
 PVY  CBO  CBN  single    1.522  0.020  1.522
 PVY  CAB  CAA  single    1.415  0.020  1.415
 PVY  CAB  CAK  single    1.417  0.020  1.417
 PVY  CBN  CBM  single    1.524  0.020  1.524
 PVY  CBE  OBF  single    1.404  0.020  1.404
 PVY  CAA  CAH  double    1.372  0.020  1.372
 PVY  OBF  CBG  single    1.406  0.020  1.406
 PVY  CBM  CBL  single    1.524  0.020  1.524
 PVY  CBL  CBK  single    1.523  0.020  1.523
 PVY  CAK  CAJ  double    1.358  0.020  1.358
 PVY  CBK  CBJ  single    1.521  0.020  1.521
 PVY  CBH  CBG  single    1.522  0.020  1.522
 PVY  CBH  OBI  single    1.408  0.020  1.408
 PVY  CAH  CAI  single    1.411  0.020  1.411
 PVY  OBI  CBJ  single    1.415  0.020  1.415
 PVY  CAJ  CAI  single    1.432  0.020  1.432
 PVY  CAI  NAU  double    1.338  0.020  1.338
 PVY  NAU  CAW  single    1.450  0.020  1.450
 PVY  NAU  CAV  single    1.452  0.020  1.452
 PVY  CBO  H1   single    0.970  0.020  1.090
 PVY  CBO  H2   single    0.970  0.020  1.090
 PVY  CBO  H3   single    0.970  0.020  1.090
 PVY  CBN  H4   single    0.970  0.020  1.090
 PVY  CBN  H5   single    0.970  0.020  1.090
 PVY  CBM  H6   single    0.970  0.020  1.090
 PVY  CBM  H7   single    0.970  0.020  1.090
 PVY  CBL  H8   single    0.970  0.020  1.090
 PVY  CBL  H9   single    0.970  0.020  1.090
 PVY  CBK  H10  single    0.970  0.020  1.090
 PVY  CBK  H11  single    0.970  0.020  1.090
 PVY  CBJ  H12  single    0.970  0.020  1.090
 PVY  CBJ  H13  single    0.970  0.020  1.090
 PVY  CBH  H14  single    0.970  0.020  1.090
 PVY  CBH  H15  single    0.970  0.020  1.090
 PVY  CBG  H16  single    0.970  0.020  1.090
 PVY  CBG  H17  single    0.970  0.020  1.090
 PVY  CBE  H18  single    0.970  0.020  1.090
 PVY  CBE  H19  single    0.970  0.020  1.090
 PVY  CBD  H20  single    0.970  0.020  1.090
 PVY  CBD  H21  single    0.970  0.020  1.090
 PVY  NBB  H22  single    0.860  0.020  1.020
 PVY  CAP  H23  single    0.930  0.020  1.080
 PVY  CAR  H24  single    0.930  0.020  1.080
 PVY  CAS  H25  single    0.930  0.020  1.080
 PVY  OBR  H26  single    0.850  0.020  0.980
 PVY  CAK  H27  single    0.930  0.020  1.080
 PVY  CAJ  H28  single    0.930  0.020  1.080
 PVY  CAW  H29  single    0.970  0.020  1.090
 PVY  CAW  H30  single    0.970  0.020  1.090
 PVY  CAW  H31  single    0.970  0.020  1.090
 PVY  CAV  H32  single    0.970  0.020  1.090
 PVY  CAV  H33  single    0.970  0.020  1.090
 PVY  CAV  H34  single    0.970  0.020  1.090
 PVY  CAH  H35  single    0.930  0.020  1.080
 PVY  CAO  H36  single    0.930  0.020  1.080
 PVY  CAL  H37  single    0.930  0.020  1.080
 PVY  CAM  H38  single    0.930  0.020  1.080
 PVY  CAZ  H39  single    0.970  0.020  1.090
 PVY  CAZ  H40  single    0.970  0.020  1.090
 PVY  CAZ  H41  single    0.970  0.020  1.090
 PVY  CAY  H42  single    0.970  0.020  1.090
 PVY  CAY  H43  single    0.970  0.020  1.090
 PVY  CAY  H44  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
 PVY  H3   CBO  H2   107.49  3.000
 PVY  H3   CBO  H1   107.54  3.000
 PVY  H2   CBO  H1   107.55  3.000
 PVY  H3   CBO  CBN  111.21  3.000
 PVY  H2   CBO  CBN  111.22  3.000
 PVY  H1   CBO  CBN  111.63  3.000
 PVY  H5   CBN  H4   106.07  3.000
 PVY  H5   CBN  CBM  109.29  3.000
 PVY  H4   CBN  CBM  109.29  3.000
 PVY  H5   CBN  CBO  109.53  3.000
 PVY  H4   CBN  CBO  109.54  3.000
 PVY  CBM  CBN  CBO  112.90  3.000
 PVY  H7   CBM  H6   106.05  3.000
 PVY  H7   CBM  CBL  109.31  3.000
 PVY  H6   CBM  CBL  109.42  3.000
 PVY  H7   CBM  CBN  109.25  3.000
 PVY  H6   CBM  CBN  109.28  3.000
 PVY  CBL  CBM  CBN  113.28  3.000
 PVY  H9   CBL  H8   106.26  3.000
 PVY  H9   CBL  CBK  109.31  3.000
 PVY  H8   CBL  CBK  109.72  3.000
 PVY  H9   CBL  CBM  109.31  3.000
 PVY  H8   CBL  CBM  109.23  3.000
 PVY  CBK  CBL  CBM  112.81  3.000
 PVY  H11  CBK  H10  105.79  3.000
 PVY  H11  CBK  CBJ  110.18  3.000
 PVY  H10  CBK  CBJ  107.20  3.000
 PVY  H11  CBK  CBL  109.77  3.000
 PVY  H10  CBK  CBL  109.67  3.000
 PVY  CBJ  CBK  CBL  113.90  3.000
 PVY  H13  CBJ  H12  106.73  3.000
 PVY  H13  CBJ  OBI  111.08  3.000
 PVY  H12  CBJ  OBI  106.15  3.000
 PVY  H13  CBJ  CBK  109.62  3.000
 PVY  H12  CBJ  CBK  109.56  3.000
 PVY  OBI  CBJ  CBK  113.43  3.000
 PVY  CBH  OBI  CBJ  114.76  3.000
 PVY  H15  CBH  H14  107.00  3.000
 PVY  H15  CBH  CBG  109.64  3.000
 PVY  H14  CBH  CBG  109.63  3.000
 PVY  H15  CBH  OBI  112.03  3.000
 PVY  H14  CBH  OBI  107.51  3.000
 PVY  CBG  CBH  OBI  110.91  3.000
 PVY  H17  CBG  H16  106.99  3.000
 PVY  H17  CBG  OBF  111.18  3.000
 PVY  H16  CBG  OBF  110.57  3.000
 PVY  H17  CBG  CBH  109.78  3.000
 PVY  H16  CBG  CBH  110.35  3.000
 PVY  OBF  CBG  CBH  107.98  3.000
 PVY  CBE  OBF  CBG  113.28  3.000
 PVY  H19  CBE  H18  107.13  3.000
 PVY  H19  CBE  CBD  109.81  3.000
 PVY  H18  CBE  CBD  109.94  3.000
 PVY  H19  CBE  OBF  111.23  3.000
 PVY  H18  CBE  OBF  110.90  3.000
 PVY  CBD  CBE  OBF  107.84  3.000
 PVY  H21  CBD  H20  107.60  3.000
 PVY  H21  CBD  NBB  109.38  3.000
 PVY  H20  CBD  NBB  107.74  3.000
 PVY  H21  CBD  CBE  110.11  3.000
 PVY  H20  CBD  CBE  110.07  3.000
 PVY  NBB  CBD  CBE  111.81  3.000
 PVY  H22  NBB  CBA  119.63  3.000
 PVY  H22  NBB  CBD  117.14  3.000
 PVY  CBA  NBB  CBD  122.91  3.000
 PVY  CAQ  CBA  OBC  120.40  3.000
 PVY  CAQ  CBA  NBB  116.22  3.000
 PVY  OBC  CBA  NBB  123.38  3.000
 PVY  CAR  CAQ  CAP  119.04  3.000
 PVY  CAP  CAQ  CBA  117.53  3.000
 PVY  CAR  CAQ  CBA  123.39  3.000
 PVY  H23  CAP  CAG  119.22  3.000
 PVY  H23  CAP  CAQ  119.53  3.000
 PVY  CAG  CAP  CAQ  121.25  3.000
 PVY  H24  CAR  CAS  118.41  3.000
 PVY  H24  CAR  CAQ  121.49  3.000
 PVY  CAS  CAR  CAQ  120.09  3.000
 PVY  H25  CAS  CAT  119.61  3.000
 PVY  H25  CAS  CAR  119.31  3.000
 PVY  CAT  CAS  CAR  121.08  3.000
 PVY  CAG  CAT  CBP  123.94  3.000
 PVY  CAG  CAT  CAS  119.04  3.000
 PVY  CBP  CAT  CAS  117.01  3.000
 PVY  OBQ  CBP  OBR  124.00  3.000
 PVY  OBR  CBP  CAT  112.95  3.000
 PVY  OBQ  CBP  CAT  123.04  3.000
 PVY  H26  OBR  CBP  110.61  3.000
 PVY  CAC  CAG  CAT  124.34  3.000
 PVY  CAC  CAG  CAP  116.08  3.000
 PVY  CAT  CAG  CAP  119.49  3.000
 PVY  CAD  CAC  CAB  119.48  3.000
 PVY  CAB  CAC  CAG  120.47  3.000
 PVY  CAD  CAC  CAG  119.90  3.000
 PVY  CAA  CAB  CAK  116.61  3.000
 PVY  CAK  CAB  CAC  124.37  3.000
 PVY  CAA  CAB  CAC  119.01  3.000
 PVY  H27  CAK  CAJ  119.06  3.000
 PVY  H27  CAK  CAB  119.26  3.000
 PVY  CAJ  CAK  CAB  121.68  3.000
 PVY  H28  CAJ  CAI  120.30  3.000
 PVY  H28  CAJ  CAK  118.68  3.000
 PVY  CAI  CAJ  CAK  121.02  3.000
 PVY  CAH  CAI  NAU  121.20  3.000
 PVY  NAU  CAI  CAJ  120.74  3.000
 PVY  CAH  CAI  CAJ  118.06  3.000
 PVY  CAV  NAU  CAW  119.01  3.000
 PVY  CAV  NAU  CAI  120.85  3.000
 PVY  CAW  NAU  CAI  120.14  3.000
 PVY  H31  CAW  H30  108.49  3.000
 PVY  H31  CAW  H29  108.01  3.000
 PVY  H30  CAW  H29  107.99  3.000
 PVY  H31  CAW  NAU  111.55  3.000
 PVY  H30  CAW  NAU  111.43  3.000
 PVY  H29  CAW  NAU  109.25  3.000
 PVY  H34  CAV  H33  108.63  3.000
 PVY  H34  CAV  H32  107.85  3.000
 PVY  H33  CAV  H32  107.89  3.000
 PVY  H34  CAV  NAU  111.64  3.000
 PVY  H33  CAV  NAU  111.68  3.000
 PVY  H32  CAV  NAU  109.01  3.000
 PVY  H35  CAH  CAA  118.53  3.000
 PVY  H35  CAH  CAI  121.72  3.000
 PVY  CAA  CAH  CAI  119.75  3.000
 PVY  OAF  CAA  CAH  116.92  3.000
 PVY  CAH  CAA  CAB  122.87  3.000
 PVY  OAF  CAA  CAB  120.21  3.000
 PVY  CAE  OAF  CAA  122.10  3.000
 PVY  CAD  CAE  CAO  122.85  3.000
 PVY  CAD  CAE  OAF  120.18  3.000
 PVY  CAO  CAE  OAF  116.97  3.000
 PVY  H36  CAO  CAN  121.56  3.000
 PVY  H36  CAO  CAE  118.67  3.000
 PVY  CAN  CAO  CAE  119.76  3.000
 PVY  CAL  CAD  CAE  116.60  3.000
 PVY  CAE  CAD  CAC  119.02  3.000
 PVY  CAL  CAD  CAC  124.38  3.000
 PVY  H37  CAL  CAM  119.00  3.000
 PVY  H37  CAL  CAD  119.28  3.000
 PVY  CAM  CAL  CAD  121.72  3.000
 PVY  H38  CAM  CAN  120.37  3.000
 PVY  H38  CAM  CAL  118.62  3.000
 PVY  CAN  CAM  CAL  121.01  3.000
 PVY  NAX  CAN  CAM  120.73  3.000
 PVY  CAM  CAN  CAO  118.06  3.000
 PVY  NAX  CAN  CAO  121.21  3.000
 PVY  CAY  NAX  CAZ  119.09  3.000
 PVY  CAZ  NAX  CAN  120.10  3.000
 PVY  CAY  NAX  CAN  120.81  3.000
 PVY  H41  CAZ  H40  108.01  3.000
 PVY  H41  CAZ  H39  108.45  3.000
 PVY  H40  CAZ  H39  107.88  3.000
 PVY  H41  CAZ  NAX  111.58  3.000
 PVY  H40  CAZ  NAX  109.34  3.000
 PVY  H39  CAZ  NAX  111.45  3.000
 PVY  H44  CAY  H43  107.97  3.000
 PVY  H44  CAY  H42  108.63  3.000
 PVY  H43  CAY  H42  107.74  3.000
 PVY  H44  CAY  NAX  111.76  3.000
 PVY  H43  CAY  NAX  109.06  3.000
 PVY  H42  CAY  NAX  111.53  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
 PVY  CONST_01  CAT  CAS  CAR  CAQ     0.00   0.0  0
 PVY  CONST_02  CAT  CAG  CAP  CAQ     0.00   0.0  0
 PVY  CONST_03  CAS  CAR  CAQ  CAP     0.00   0.0  0
 PVY  CONST_04  CAS  CAT  CAG  CAP     0.00   0.0  0
 PVY  CONST_05  CAG  CAT  CAS  CAR     0.00   0.0  0
 PVY  CONST_06  CAG  CAP  CAQ  CAR     0.00   0.0  0
 PVY  CONST_07  CAM  CAN  CAO  CAE     0.00   0.0  0
 PVY  CONST_08  CAM  CAL  CAD  CAE     0.00   0.0  0
 PVY  CONST_09  CAL  CAM  CAN  CAO     0.00   0.0  0
 PVY  CONST_10  CAL  CAD  CAE  CAO     0.00   0.0  0
 PVY  CONST_11  CAN  CAM  CAL  CAD     0.00   0.0  0
 PVY  CONST_12  CAN  CAO  CAE  CAD     0.00   0.0  0
 PVY  CONST_13  CAC  CAG  CAP  CAQ   180.00   0.0  0
 PVY  CONST_14  CAC  CAG  CAT  CAS   180.00   0.0  0
 PVY  CONST_15  CAS  CAR  CAQ  CBA   180.00   0.0  0
 PVY  CONST_16  CAG  CAP  CAQ  CBA   180.00   0.0  0
 PVY  CONST_17  CBP  CAT  CAG  CAP   180.00   0.0  0
 PVY  CONST_18  CBP  CAT  CAS  CAR   180.00   0.0  0
 PVY  CONST_19  CAC  CAG  CAT  CBP     0.00   0.0  0
 PVY  CONST_20  NAX  CAN  CAO  CAE   180.00   0.0  0
 PVY  CONST_21  NAX  CAN  CAM  CAL   180.00   0.0  0
 PVY  CONST_22  H25  CAS  CAR  CAQ   180.00   0.0  0
 PVY  CONST_23  H24  CAR  CAQ  CAP   180.00   0.0  0
 PVY  CONST_24  H23  CAP  CAQ  CAR   180.00   0.0  0
 PVY  CONST_25  H37  CAL  CAD  CAC     0.00   0.0  0
 PVY  CONST_26  H36  CAO  CAE  OAF     0.00   0.0  0
 PVY  CONST_27  H38  CAM  CAN  CAO   180.00   0.0  0
 PVY  CONST_28  CAY  NAX  CAN  CAO   180.00   0.0  0
 PVY  CONST_29  CAZ  NAX  CAN  CAO     0.00   0.0  0
 PVY  CONST_30  CAY  NAX  CAN  CAM     0.00   0.0  0
 PVY  CONST_31  CAZ  NAX  CAN  CAM   180.00   0.0  0
 PVY  CONST_32  CAQ  CBA  NBB  CBD   180.00   0.0  0
 PVY  CONST_33  H22  NBB  CBA  CAQ     0.00   0.0  0
 PVY  CONST_34  H26  OBR  CBP  CAT   180.00   0.0  0
 PVY  CONST_35  OBC  CBA  NBB  CBD     0.00   0.0  0
 PVY  Var_01    CAA  CAB  CAC  CAG   175.91   0.0  0
 PVY  Var_02    CAI  CAH  CAA  CAB    -0.41   0.0  0
 PVY  Var_03    CAD  CAC  CAB  CAK   179.22   0.0  0
 PVY  Var_04    CAW  NAU  CAI  CAJ   179.91   0.0  2
 PVY  Var_05    CAR  CAQ  CBA  NBB   -23.99  30.0  2
 PVY  Var_06    OBQ  CBP  CAT  CAS   -14.88  30.0  2
 PVY  Var_07    H29  CAW  NAU  CAI   179.68  30.0  3
 PVY  Var_08    H32  CAV  NAU  CAI   178.81  30.0  3
 PVY  Var_09    H42  CAY  NAX  CAN    58.74  30.0  3
 PVY  Var_10    H39  CAZ  NAX  CAN    59.24  30.0  3
 PVY  Var_11    CBL  CBM  CBN  CBO   179.87  30.0  3
 PVY  Var_12    CBK  CBL  CBM  CBN  -179.80  30.0  3
 PVY  Var_13    CBJ  CBK  CBL  CBM  -177.79  30.0  3
 PVY  Var_14    OBI  CBJ  CBK  CBL   -59.37  30.0  3
 PVY  Var_15    CBG  CBH  OBI  CBJ   -87.77  30.0  1
 PVY  Var_16    OBF  CBG  CBH  OBI   178.70  30.0  3
 PVY  Var_17    CBD  CBE  OBF  CBG   176.64  30.0  1
 PVY  Var_18    NBB  CBD  CBE  OBF   179.29  30.0  2
 PVY  Var_19    CBA  NBB  CBD  CBE    85.60  30.0  2
 PVY  Var_20    H1   CBO  CBN  CBM  -178.97  30.0  3

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
 PVY  plan-1  CBA  0.020
 PVY  plan-1  CAQ  0.020
 PVY  plan-1  CAP  0.020
 PVY  plan-1  CAR  0.020
 PVY  plan-1  CAS  0.020
 PVY  plan-1  CAT  0.020
 PVY  plan-1  CBP  0.020
 PVY  plan-1  CAG  0.020
 PVY  plan-1  CAC  0.020
 PVY  plan-1  H23  0.020
 PVY  plan-1  H24  0.020
 PVY  plan-1  H25  0.020
 PVY  plan-2  CAG  0.020
 PVY  plan-2  CAC  0.020
 PVY  plan-2  CAB  0.020
 PVY  plan-2  CAK  0.020
 PVY  plan-2  CAJ  0.020
 PVY  plan-2  CAI  0.020
 PVY  plan-2  NAU  0.020
 PVY  plan-2  CAW  0.020
 PVY  plan-2  CAV  0.020
 PVY  plan-2  CAH  0.020
 PVY  plan-2  CAA  0.020
 PVY  plan-2  OAF  0.020
 PVY  plan-2  CAE  0.020
 PVY  plan-2  CAO  0.020
 PVY  plan-2  CAD  0.020
 PVY  plan-2  CAL  0.020
 PVY  plan-2  CAM  0.020
 PVY  plan-2  CAN  0.020
 PVY  plan-2  NAX  0.020
 PVY  plan-2  H27  0.020
 PVY  plan-2  H28  0.020
 PVY  plan-2  H35  0.020
 PVY  plan-2  H36  0.020
 PVY  plan-2  H37  0.020
 PVY  plan-2  H38  0.020
 PVY  plan-3  CBD  0.020
 PVY  plan-3  NBB  0.020
 PVY  plan-3  CBA  0.020
 PVY  plan-3  OBC  0.020
 PVY  plan-3  CAQ  0.020
 PVY  plan-3  H22  0.020
 PVY  plan-4  CAN  0.020
 PVY  plan-4  NAX  0.020
 PVY  plan-4  CAZ  0.020
 PVY  plan-4  CAY  0.020
 PVY  plan-5  CAT  0.020
 PVY  plan-5  CBP  0.020
 PVY  plan-5  OBR  0.020
 PVY  plan-5  OBQ  0.020
 PVY  plan-5  H26  0.020

