# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 13:58:15 2022
#   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  87  44  .  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_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  -0.659  86.3913  53.3706   6.3526
 PVY  CBN  C  CH2    0  -0.416  85.6185  52.5433   7.3699
 PVY  CBM  C  CH2    0  -0.404  84.1319  52.8743   7.3955
 PVY  CBL  C  CH2    0  -0.408  83.3534  52.0567   8.4177
 PVY  CBK  C  CH2    0  -0.464  81.8651  52.3786   8.4194
 PVY  CBJ  C  CH2    0  -0.184  81.0738  51.6390   9.4893
 PVY  OBI  O  O2     0  -0.489  81.2359  50.2345   9.4598
 PVY  CBH  C  CH2    0  -0.205  80.5994  49.5720   8.3950
 PVY  CBG  C  CH2    0  -0.154  79.1385  49.2736   8.7042
 PVY  OBF  O  O2     0  -0.488  78.6045  48.6076   7.5879
 PVY  CBE  C  CH2    0  -0.126  77.2680  48.2108   7.7471
 PVY  CBD  C  CH2    0  -0.333  76.8449  47.5131   6.4619
 PVY  NBB  N  NH1    0  -0.652  75.5012  46.9905   6.5328
 PVY  CBA  C  C      0   0.537  74.4131  47.7175   6.2286
 PVY  OBC  O  O      0  -0.477  74.4677  48.9032   5.9338
 PVY  CAQ  C  C      0  -0.023  73.1042  46.9895   6.2438
 PVY  CAP  C  C1     0  -0.302  71.9415  47.7422   6.3733
 PVY  CAR  C  C1     0  -0.285  72.9996  45.6118   6.0665
 PVY  CAS  C  C1     0  -0.274  71.7552  45.0062   6.0247
 PVY  CAT  C  C      0  -0.105  70.5916  45.7534   6.1482
 PVY  CBP  C  C      0   0.420  69.2166  45.1152   6.0476
 PVY  OBR  O  OC    -1  -0.553  68.2709  45.9304   6.0593
 PVY  OBQ  O  O      0  -0.557  69.1607  43.8809   5.9573
 PVY  CAG  C  C      0  -0.020  70.6956  47.1307   6.3297
 PVY  CAC  C  CR6    0   0.315  69.4995  47.9965   6.4652
 PVY  CAB  C  CR66   0  -0.019  68.9377  48.2535   7.7263
 PVY  CAK  C  CR16   0  -0.310  69.3122  47.5822   8.9119
 PVY  CAJ  C  CR16   0  -0.331  68.6982  47.8281  10.1013
 PVY  CAI  C  CR6    0   0.430  67.6413  48.7850  10.1988
 PVY  NAU  N  N      1  -0.491  67.0291  49.0185  11.3709
 PVY  CAW  C  CH3    0  -0.547  65.9697  50.0032  11.4520
 PVY  CAV  C  CH3    0  -0.546  67.3981  48.2765  12.5615
 PVY  CAH  C  CR16   0  -0.484  67.2640  49.4721   9.0290
 PVY  CAA  C  CR66   0   0.422  67.8993  49.1990   7.8396
 PVY  OAF  O  O      0  -0.468  67.4777  49.8836   6.7621
 PVY  CAE  C  CR6    0   0.424  68.0287  49.7003   5.5507
 PVY  CAO  C  C1     0  -0.484  67.5295  50.4674   4.5237
 PVY  CAD  C  CR6    0  -0.042  69.0643  48.7612   5.3712
 PVY  CAL  C  C1     0  -0.306  69.5751  48.6276   4.0598
 PVY  CAM  C  C1     0  -0.331  69.0990  49.3708   3.0244
 PVY  CAN  C  C      0   0.431  68.0519  50.3230   3.2235
 PVY  NAX  N  NT     0  -0.490  67.5832  51.0539   2.2000
 PVY  CAZ  C  CH3    0  -0.547  66.5260  52.0190   2.4223
 PVY  CAY  C  CH3    0  -0.547  68.1216  50.8883   0.8631
 PVY  H1   H  HCH3   0   0.224  87.4516  53.1154   6.3489
 PVY  H2   H  HCH3   0   0.214  86.0096  53.2102   5.3425
 PVY  H3   H  HCH3   0   0.215  86.3094  54.4375   6.5685
 PVY  H4   H  HCH2   0   0.209  85.7468  51.4787   7.1515
 PVY  H5   H  HCH2   0   0.209  86.0404  52.7008   8.3672
 PVY  H6   H  HCH2   0   0.205  84.0017  53.9418   7.6050
 PVY  H7   H  HCH2   0   0.205  83.7086  52.7081   6.3986
 PVY  H8   H  HCH2   0   0.215  83.5029  50.9925   8.2139
 PVY  H9   H  HCH2   0   0.206  83.7656  52.2370   9.4169
 PVY  H10  H  HCH2   0   0.227  81.7200  53.4489   8.5987
 PVY  H11  H  HCH2   0   0.222  81.4460  52.1879   7.4263
 PVY  H12  H  HCH2   0   0.222  81.4229  51.9532  10.4762
 PVY  H13  H  HCH2   0   0.213  80.0152  51.9221   9.4238
 PVY  H14  H  HCH2   0   0.231  81.1321  48.6300   8.2412
 PVY  H15  H  HCH2   0   0.210  80.6673  50.1341   7.4559
 PVY  H16  H  HCH2   0   0.203  78.5843  50.2011   8.9075
 PVY  H17  H  HCH2   0   0.201  79.0699  48.6523   9.6080
 PVY  H18  H  HCH2   0   0.205  76.6162  49.0735   7.9398
 PVY  H19  H  HCH2   0   0.202  77.1561  47.5228   8.5969
 PVY  H20  H  HCH2   0   0.258  77.5155  46.6768   6.2619
 PVY  H21  H  HCH2   0   0.250  76.9209  48.2014   5.6195
 PVY  H22  H  HNH1   0   0.409  75.3914  46.0518   6.8786
 PVY  H23  H  H      0   0.262  72.0110  48.8150   6.5021
 PVY  H24  H  H      0   0.259  73.8800  44.9976   5.9263
 PVY  H25  H  H      0   0.259  71.6814  43.9379   5.8731
 PVY  H27  H  HCR6   0   0.274  70.1070  46.8494   8.8704
 PVY  H28  H  HCR6   0   0.287  69.0251  47.2845  10.9748
 PVY  H29  H  HCH3   0   0.271  65.6172  50.0684  12.4761
 PVY  H30  H  HCH3   0   0.251  66.3198  50.9940  11.1550
 PVY  H31  H  HCH3   0   0.251  65.1200  49.7353  10.8202
 PVY  H32  H  HCH3   0   0.269  66.7684  48.5933  13.3866
 PVY  H33  H  HCH3   0   0.252  67.2558  47.2026  12.4284
 PVY  H34  H  HCH3   0   0.252  68.4367  48.4547  12.8469
 PVY  H35  H  HCR6   0   0.295  66.4752  50.2102   9.0329
 PVY  H36  H  H      0   0.296  66.7381  51.1702   4.7414
 PVY  H37  H  H      0   0.275  70.3643  47.9112   3.8744
 PVY  H38  H  H      0   0.288  69.5253  49.2252   2.0434
 PVY  H39  H  HCH3   0   0.252  66.8252  52.7857   3.1401
 PVY  H40  H  HCH3   0   0.271  66.2870  52.5137   1.4864
 PVY  H41  H  HCH3   0   0.251  65.6159  51.5406   2.7910
 PVY  H42  H  HCH3   0   0.252  67.9836  49.8699   0.4953
 PVY  H43  H  HCH3   0   0.270  67.6019  51.5582   0.1860
 PVY  H44  H  HCH3   0   0.252  69.1854  51.1291   0.8211

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    1.451  0.020  1.451
 PVY  NAX  CAZ  single    1.449  0.020  1.449
 PVY  NAX  CAN  single    1.342  0.020  1.342
 PVY  CAM  CAN  aromatic  1.429  0.020  1.429
 PVY  CAM  CAL  aromatic  1.361  0.020  1.361
 PVY  CAN  CAO  aromatic  1.409  0.020  1.409
 PVY  CAL  CAD  aromatic  1.414  0.020  1.414
 PVY  CAO  CAE  aromatic  1.376  0.020  1.376
 PVY  OBQ  CBP  deloc     1.239  0.020  1.239
 PVY  CAD  CAE  aromatic  1.409  0.020  1.409
 PVY  CAD  CAC  single    1.404  0.020  1.404
 PVY  OBC  CBA  double    1.223  0.020  1.223
 PVY  CAR  CAS  aromatic  1.385  0.020  1.385
 PVY  CAR  CAQ  aromatic  1.393  0.020  1.393
 PVY  CAS  CAT  aromatic  1.388  0.020  1.388
 PVY  CAE  OAF  single    1.343  0.020  1.343
 PVY  CBA  CAQ  single    1.498  0.020  1.498
 PVY  CBA  NBB  single    1.343  0.020  1.343
 PVY  CAQ  CAP  aromatic  1.391  0.020  1.391
 PVY  CAT  CBP  single    1.519  0.020  1.519
 PVY  CAT  CAG  aromatic  1.393  0.020  1.393
 PVY  CBP  OBR  deloc     1.249  0.020  1.249
 PVY  CAP  CAG  aromatic  1.389  0.020  1.389
 PVY  CAG  CAC  single    1.483  0.020  1.483
 PVY  NBB  CBD  single    1.443  0.020  1.443
 PVY  CAC  CAB  double    1.404  0.020  1.404
 PVY  CBD  CBE  single    1.522  0.020  1.522
 PVY  OAF  CAA  single    1.344  0.020  1.344
 PVY  CBO  CBN  single    1.522  0.020  1.522
 PVY  CAB  CAA  single    1.409  0.020  1.409
 PVY  CAB  CAK  single    1.413  0.020  1.413
 PVY  CBN  CBM  single    1.523  0.020  1.523
 PVY  CBE  OBF  single    1.403  0.020  1.403
 PVY  CAA  CAH  double    1.376  0.020  1.376
 PVY  OBF  CBG  single    1.405  0.020  1.405
 PVY  CBM  CBL  single    1.523  0.020  1.523
 PVY  CBL  CBK  single    1.523  0.020  1.523
 PVY  CAK  CAJ  double    1.361  0.020  1.361
 PVY  CBK  CBJ  single    1.522  0.020  1.522
 PVY  CBH  CBG  single    1.523  0.020  1.523
 PVY  CBH  OBI  single    1.406  0.020  1.406
 PVY  CAH  CAI  single    1.408  0.020  1.408
 PVY  OBI  CBJ  single    1.414  0.020  1.414
 PVY  CAJ  CAI  single    1.429  0.020  1.429
 PVY  CAI  NAU  double    1.343  0.020  1.343
 PVY  NAU  CAW  single    1.449  0.020  1.449
 PVY  NAU  CAV  single    1.451  0.020  1.451
 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  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   107.48  3.000
 PVY  H3   CBO  H1   107.60  3.000
 PVY  H2   CBO  H1   107.60  3.000
 PVY  H3   CBO  CBN  111.16  3.000
 PVY  H2   CBO  CBN  111.16  3.000
 PVY  H1   CBO  CBN  111.64  3.000
 PVY  H5   CBN  H4   106.06  3.000
 PVY  H5   CBN  CBM  109.25  3.000
 PVY  H4   CBN  CBM  109.22  3.000
 PVY  H5   CBN  CBO  109.59  3.000
 PVY  H4   CBN  CBO  109.63  3.000
 PVY  CBM  CBN  CBO  112.87  3.000
 PVY  H7   CBM  H6   106.01  3.000
 PVY  H7   CBM  CBL  109.38  3.000
 PVY  H6   CBM  CBL  109.51  3.000
 PVY  H7   CBM  CBN  109.19  3.000
 PVY  H6   CBM  CBN  109.32  3.000
 PVY  CBL  CBM  CBN  113.18  3.000
 PVY  H9   CBL  H8   106.18  3.000
 PVY  H9   CBL  CBK  109.38  3.000
 PVY  H8   CBL  CBK  109.84  3.000
 PVY  H9   CBL  CBM  109.36  3.000
 PVY  H8   CBL  CBM  109.11  3.000
 PVY  CBK  CBL  CBM  112.76  3.000
 PVY  H11  CBK  H10  105.56  3.000
 PVY  H11  CBK  CBJ  110.73  3.000
 PVY  H10  CBK  CBJ  106.92  3.000
 PVY  H11  CBK  CBL  109.65  3.000
 PVY  H10  CBK  CBL  109.65  3.000
 PVY  CBJ  CBK  CBL  113.96  3.000
 PVY  H13  CBJ  H12  106.72  3.000
 PVY  H13  CBJ  OBI  111.44  3.000
 PVY  H12  CBJ  OBI  105.53  3.000
 PVY  H13  CBJ  CBK  109.51  3.000
 PVY  H12  CBJ  CBK  109.20  3.000
 PVY  OBI  CBJ  CBK  114.10  3.000
 PVY  CBH  OBI  CBJ  115.59  3.000
 PVY  H15  CBH  H14  106.92  3.000
 PVY  H15  CBH  CBG  109.49  3.000
 PVY  H14  CBH  CBG  109.11  3.000
 PVY  H15  CBH  OBI  112.27  3.000
 PVY  H14  CBH  OBI  106.98  3.000
 PVY  CBG  CBH  OBI  111.89  3.000
 PVY  H17  CBG  H16  107.06  3.000
 PVY  H17  CBG  OBF  111.20  3.000
 PVY  H16  CBG  OBF  110.81  3.000
 PVY  H17  CBG  CBH  109.73  3.000
 PVY  H16  CBG  CBH  110.85  3.000
 PVY  OBF  CBG  CBH  107.23  3.000
 PVY  CBE  OBF  CBG  113.94  3.000
 PVY  H19  CBE  H18  107.19  3.000
 PVY  H19  CBE  CBD  109.73  3.000
 PVY  H18  CBE  CBD  110.07  3.000
 PVY  H19  CBE  OBF  111.20  3.000
 PVY  H18  CBE  OBF  111.29  3.000
 PVY  CBD  CBE  OBF  107.37  3.000
 PVY  H21  CBD  H20  107.43  3.000
 PVY  H21  CBD  NBB  109.35  3.000
 PVY  H20  CBD  NBB  107.68  3.000
 PVY  H21  CBD  CBE  110.09  3.000
 PVY  H20  CBD  CBE  109.60  3.000
 PVY  NBB  CBD  CBE  112.53  3.000
 PVY  H22  NBB  CBA  119.61  3.000
 PVY  H22  NBB  CBD  117.14  3.000
 PVY  CBA  NBB  CBD  123.16  3.000
 PVY  CAQ  CBA  OBC  120.84  3.000
 PVY  CAQ  CBA  NBB  116.26  3.000
 PVY  OBC  CBA  NBB  122.89  3.000
 PVY  CAR  CAQ  CAP  118.96  3.000
 PVY  CAP  CAQ  CBA  117.93  3.000
 PVY  CAR  CAQ  CBA  123.02  3.000
 PVY  H23  CAP  CAG  119.84  3.000
 PVY  H23  CAP  CAQ  119.57  3.000
 PVY  CAG  CAP  CAQ  120.58  3.000
 PVY  H24  CAR  CAS  118.60  3.000
 PVY  H24  CAR  CAQ  121.11  3.000
 PVY  CAS  CAR  CAQ  120.26  3.000
 PVY  H25  CAS  CAT  119.14  3.000
 PVY  H25  CAS  CAR  119.84  3.000
 PVY  CAT  CAS  CAR  121.01  3.000
 PVY  CAG  CAT  CBP  119.44  3.000
 PVY  CAG  CAT  CAS  118.76  3.000
 PVY  CBP  CAT  CAS  121.77  3.000
 PVY  OBQ  CBP  OBR  128.10  3.000
 PVY  OBR  CBP  CAT  114.24  3.000
 PVY  OBQ  CBP  CAT  117.66  3.000
 PVY  CAC  CAG  CAT  121.94  3.000
 PVY  CAC  CAG  CAP  117.63  3.000
 PVY  CAT  CAG  CAP  120.43  3.000
 PVY  CAD  CAC  CAB  118.43  3.000
 PVY  CAB  CAC  CAG  120.78  3.000
 PVY  CAD  CAC  CAG  119.79  3.000
 PVY  CAA  CAB  CAK  116.53  3.000
 PVY  CAK  CAB  CAC  124.09  3.000
 PVY  CAA  CAB  CAC  119.33  3.000
 PVY  H27  CAK  CAJ  119.17  3.000
 PVY  H27  CAK  CAB  118.97  3.000
 PVY  CAJ  CAK  CAB  121.86  3.000
 PVY  H28  CAJ  CAI  120.39  3.000
 PVY  H28  CAJ  CAK  118.66  3.000
 PVY  CAI  CAJ  CAK  120.95  3.000
 PVY  CAH  CAI  NAU  121.21  3.000
 PVY  NAU  CAI  CAJ  120.88  3.000
 PVY  CAH  CAI  CAJ  117.91  3.000
 PVY  CAV  NAU  CAW  119.20  3.000
 PVY  CAV  NAU  CAI  120.76  3.000
 PVY  CAW  NAU  CAI  120.03  3.000
 PVY  H31  CAW  H30  108.34  3.000
 PVY  H31  CAW  H29  107.93  3.000
 PVY  H30  CAW  H29  107.84  3.000
 PVY  H31  CAW  NAU  111.70  3.000
 PVY  H30  CAW  NAU  111.54  3.000
 PVY  H29  CAW  NAU  109.35  3.000
 PVY  H34  CAV  H33  108.46  3.000
 PVY  H34  CAV  H32  107.80  3.000
 PVY  H33  CAV  H32  107.72  3.000
 PVY  H34  CAV  NAU  111.91  3.000
 PVY  H33  CAV  NAU  111.71  3.000
 PVY  H32  CAV  NAU  109.09  3.000
 PVY  H35  CAH  CAA  118.42  3.000
 PVY  H35  CAH  CAI  121.73  3.000
 PVY  CAA  CAH  CAI  119.84  3.000
 PVY  OAF  CAA  CAH  116.55  3.000
 PVY  CAH  CAA  CAB  122.89  3.000
 PVY  OAF  CAA  CAB  120.56  3.000
 PVY  CAE  OAF  CAA  121.64  3.000
 PVY  CAD  CAE  CAO  122.89  3.000
 PVY  CAD  CAE  OAF  120.47  3.000
 PVY  CAO  CAE  OAF  116.63  3.000
 PVY  H36  CAO  CAN  121.62  3.000
 PVY  H36  CAO  CAE  118.56  3.000
 PVY  CAN  CAO  CAE  119.83  3.000
 PVY  CAL  CAD  CAE  116.52  3.000
 PVY  CAE  CAD  CAC  119.43  3.000
 PVY  CAL  CAD  CAC  124.01  3.000
 PVY  H37  CAL  CAM  119.12  3.000
 PVY  H37  CAL  CAD  119.02  3.000
 PVY  CAM  CAL  CAD  121.86  3.000
 PVY  H38  CAM  CAN  120.38  3.000
 PVY  H38  CAM  CAL  118.66  3.000
 PVY  CAN  CAM  CAL  120.95  3.000
 PVY  NAX  CAN  CAM  120.83  3.000
 PVY  CAM  CAN  CAO  117.94  3.000
 PVY  NAX  CAN  CAO  121.23  3.000
 PVY  CAY  NAX  CAZ  119.23  3.000
 PVY  CAZ  NAX  CAN  120.04  3.000
 PVY  CAY  NAX  CAN  120.73  3.000
 PVY  H41  CAZ  H40  107.90  3.000
 PVY  H41  CAZ  H39  108.29  3.000
 PVY  H40  CAZ  H39  107.89  3.000
 PVY  H41  CAZ  NAX  111.60  3.000
 PVY  H40  CAZ  NAX  109.40  3.000
 PVY  H39  CAZ  NAX  111.63  3.000
 PVY  H44  CAY  H43  107.86  3.000
 PVY  H44  CAY  H42  108.43  3.000
 PVY  H43  CAY  H42  107.77  3.000
 PVY  H44  CAY  NAX  111.84  3.000
 PVY  H43  CAY  NAX  109.08  3.000
 PVY  H42  CAY  NAX  111.72  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
 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  OBC  CBA  NBB  CBD     0.00   0.0  0
 PVY  Var_01    CAA  CAB  CAC  CAG   172.76   0.0  0
 PVY  Var_02    CAI  CAH  CAA  CAB    -0.45   0.0  0
 PVY  Var_03    CAD  CAC  CAB  CAK  -178.24   0.0  0
 PVY  Var_04    CAW  NAU  CAI  CAJ   179.32   0.0  2
 PVY  Var_05    CAR  CAQ  CBA  NBB   -24.04  30.0  2
 PVY  Var_06    OBQ  CBP  CAT  CAS     5.67  30.0  2
 PVY  Var_07    H29  CAW  NAU  CAI  -178.62  30.0  3
 PVY  Var_08    H32  CAV  NAU  CAI  -178.30  30.0  3
 PVY  Var_09    H42  CAY  NAX  CAN    60.27  30.0  3
 PVY  Var_10    H39  CAZ  NAX  CAN    60.26  30.0  3
 PVY  Var_11    CBL  CBM  CBN  CBO  -179.62  30.0  3
 PVY  Var_12    CBK  CBL  CBM  CBN  -179.05  30.0  3
 PVY  Var_13    CBJ  CBK  CBL  CBM  -176.45  30.0  3
 PVY  Var_14    OBI  CBJ  CBK  CBL   -54.22  30.0  3
 PVY  Var_15    CBG  CBH  OBI  CBJ   -84.47  30.0  1
 PVY  Var_16    OBF  CBG  CBH  OBI  -179.58  30.0  3
 PVY  Var_17    CBD  CBE  OBF  CBG   179.92  30.0  2
 PVY  Var_18    NBB  CBD  CBE  OBF   176.78  30.0  1
 PVY  Var_19    CBA  NBB  CBD  CBE    86.94  30.0  2
 PVY  Var_20    H1   CBO  CBN  CBM  -179.82  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

