# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 07:48:06 2021
#   Inital geometry file: a 207 line input string
#   Ligand name: N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC1=NC(=O)c2cc3[C@H](CCc3cc2N1)N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(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
 1JY  1JY  'N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid'  ligand  80  47  .  2022-09-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1JY
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
 1JY  OAF  O  O     0  -0.459  16.9513  26.3864  -56.0170
 1JY  CBI  C  CR6   0   0.442  18.0328  26.9501  -55.9386
 1JY  NBA  N  N     0  -0.482  18.1323  28.1775  -55.3209
 1JY  CBL  C  CR6   0   0.433  19.2749  28.7748  -55.2452
 1JY  CAT  C  CH2   0  -0.228  19.4063  30.1146  -54.5741
 1JY  OAH  O  OH1   0  -0.649  18.1630  30.5308  -54.1050
 1JY  NBB  N  NR16  0  -0.719  20.4217  28.2792  -55.7396
 1JY  CBM  C  CR66  0   0.435  20.4607  27.0603  -56.3731
 1JY  CBR  C  CR66  0  -0.157  19.2583  26.3570  -56.4894
 1JY  CAO  C  CR16  0  -0.346  19.2517  25.1120  -57.1280
 1JY  CAN  C  CR16  0  -0.403  21.6589  26.5505  -56.8804
 1JY  CBK  C  CR56  0   0.108  21.6249  25.3269  -57.5088
 1JY  CBN  C  CR56  0   0.081  20.4269  24.6141  -57.6326
 1JY  CAV  C  CH2   0  -0.497  22.7636  24.5575  -58.1158
 1JY  CAM  C  CH2   0  -0.477  22.0686  23.4904  -58.9759
 1JY  CBO  C  CR15  0  -0.142  20.6812  23.2976  -58.3256
 1JY  NBU  N  NT    0  -0.515  19.6283  22.8037  -59.1941
 1JY  CAU  C  CH2   0  -0.512  19.1117  21.4897  -58.8752
 1JY  CAL  C  CSP   0   0.271  18.0324  21.5214  -57.8839
 1JY  CAA  C  CSP1  0  -0.512  17.1600  21.5760  -57.0588
 1JY  CBQ  C  CR6   0   0.396  18.9606  23.5960  -60.0977
 1JY  CAS  C  CR16  0  -0.344  17.7458  23.1780  -60.6724
 1JY  CAQ  C  CR16  0  -0.275  17.0956  23.9485  -61.6167
 1JY  CAR  C  CR16  0  -0.299  19.4512  24.8543  -60.4972
 1JY  CAP  C  CR16  0  -0.262  18.7792  25.6219  -61.4253
 1JY  CBP  C  CR6   0  -0.079  17.6000  25.1813  -62.0231
 1JY  CBJ  C  C     0   0.541  16.9188  26.0494  -63.0140
 1JY  OAG  O  O     0  -0.489  17.0547  27.2660  -63.0123
 1JY  NBD  N  NH1   0  -0.655  16.1420  25.4093  -63.9158
 1JY  CBT  C  CH1   0  -0.235  15.3704  26.1082  -64.9105
 1JY  CBG  C  C     0   0.555  14.0185  25.4513  -65.1410
 1JY  OAD  O  OH1   0  -0.579  13.6248  24.6970  -64.1285
 1JY  OAK  O  O     0  -0.436  13.3597  25.6378  -66.1322
 1JY  CAZ  C  CH2   0  -0.419  16.1308  26.3352  -66.2181
 1JY  CAX  C  CH2   0  -0.600  16.6132  25.0471  -66.8716
 1JY  CBH  C  C     0   0.583  17.3716  25.3181  -68.1525
 1JY  OAE  O  O     0  -0.490  18.1393  26.2609  -68.2690
 1JY  N    N  NH1   0  -0.643  17.1446  24.4308  -69.1419
 1JY  CA   C  CH1   0  -0.241  17.7567  24.5183  -70.4421
 1JY  C    C  C     0   0.558  18.3751  23.1987  -70.8758
 1JY  O    O  O     0  -0.436  18.5766  22.9133  -72.0288
 1JY  OXT  O  OH1   0  -0.580  18.7121  22.4259  -69.8572
 1JY  CB   C  CH2   0  -0.418  16.8177  25.0977  -71.5017
 1JY  CG   C  CH2   0  -0.598  15.5517  24.2809  -71.6997
 1JY  CD   C  C     0   0.560  14.6092  24.8964  -72.6969
 1JY  OE1  O  O     0  -0.442  14.8016  25.9271  -73.2920
 1JY  OE2  O  OH1   0  -0.596  13.5128  24.1618  -72.8550
 1JY  H1   H  HCH2  0   0.246  19.8380  30.8111  -55.3062
 1JY  H2   H  HCH2  0   0.247  20.1490  30.0123  -53.7710
 1JY  H3   H  HOH1  0   0.466  18.2855  31.3825  -53.6760
 1JY  H4   H  HNR6  0   0.433  21.2787  28.8057  -55.6417
 1JY  H5   H  HCR6  0   0.257  18.3215  24.5647  -57.2205
 1JY  H6   H  HCR6  0   0.275  22.5799  27.1124  -56.7793
 1JY  H7   H  HCH2  0   0.266  23.3538  24.0931  -57.3204
 1JY  H8   H  HCH2  0   0.266  23.4438  25.1895  -58.6873
 1JY  H9   H  HCH2  0   0.260  22.6252  22.5551  -59.0140
 1JY  H10  H  HCH2  0   0.254  21.9636  23.8415  -60.0027
 1JY  H11  H  HCR5  0   0.296  20.7875  22.5459  -57.5384
 1JY  H12  H  HCH2  0   0.299  18.7751  20.9810  -59.7803
 1JY  H13  H  HCH2  0   0.312  19.9300  20.8777  -58.4927
 1JY  H14  H  H     0   0.284  16.3852  21.6236  -56.3279
 1JY  H15  H  HCR6  0   0.269  17.2756  22.2528  -60.3738
 1JY  H16  H  HCR6  0   0.255  16.1517  23.5818  -62.0017
 1JY  H17  H  HCR6  0   0.266  20.3683  25.2492  -60.0910
 1JY  H18  H  HCR6  0   0.256  19.1953  26.5825  -61.7004
 1JY  H19  H  HNH1  0   0.409  16.1958  24.4050  -63.9691
 1JY  H20  H  HCH1  0   0.321  15.1353  27.0972  -64.5007
 1JY  H21  H  HOH1  0   0.487  12.7452  24.3330  -64.3125
 1JY  H22  H  HCH2  0   0.258  16.9828  26.9771  -65.9949
 1JY  H23  H  HCH2  0   0.254  15.4913  26.8916  -66.9044
 1JY  H24  H  HCH2  0   0.260  15.7809  24.3659  -67.0629
 1JY  H25  H  HCH2  0   0.278  17.2962  24.5173  -66.1999
 1JY  H26  H  HNH1  0   0.408  16.4792  23.6936  -68.9727
 1JY  H27  H  HCH1  0   0.324  18.6025  25.2083  -70.3529
 1JY  H28  H  HOH1  0   0.486  19.1388  21.6188  -70.1836
 1JY  H29  H  HCH2  0   0.255  17.3614  25.1928  -72.4414
 1JY  H30  H  HCH2  0   0.259  16.5610  26.1099  -71.1858
 1JY  H31  H  HCH2  0   0.286  15.7778  23.2656  -72.0378
 1JY  H32  H  HCH2  0   0.280  15.0049  24.1677  -70.7587
 1JY  H33  H  HOH1  0   0.480  12.9217  24.5860  -73.4945

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
 1JY  O    C    double    1.205  0.020  1.205
 1JY  C    OXT  single    1.322  0.020  1.322
 1JY  C    CA   single    1.520  0.020  1.520
 1JY  OE1  CD   double    1.206  0.020  1.206
 1JY  CG   CB   single    1.520  0.020  1.520
 1JY  CG   CD   single    1.504  0.020  1.504
 1JY  CB   CA   single    1.530  0.020  1.530
 1JY  CD   OE2  single    1.329  0.020  1.329
 1JY  CA   N    single    1.440  0.020  1.440
 1JY  N    CBH  single    1.348  0.020  1.348
 1JY  CBH  OAE  double    1.221  0.020  1.221
 1JY  CBH  CAX  single    1.513  0.020  1.513
 1JY  CAX  CAZ  single    1.523  0.020  1.523
 1JY  CAZ  CBT  single    1.530  0.020  1.530
 1JY  OAK  CBG  double    1.205  0.020  1.205
 1JY  CBG  CBT  single    1.521  0.020  1.521
 1JY  CBG  OAD  single    1.323  0.020  1.323
 1JY  CBT  NBD  single    1.440  0.020  1.440
 1JY  NBD  CBJ  single    1.351  0.020  1.351
 1JY  OAG  CBJ  double    1.224  0.020  1.224
 1JY  CBJ  CBP  single    1.483  0.020  1.483
 1JY  CBP  CAQ  aromatic  1.393  0.020  1.393
 1JY  CBP  CAP  aromatic  1.394  0.020  1.394
 1JY  CAQ  CAS  aromatic  1.381  0.020  1.381
 1JY  CAP  CAR  aromatic  1.379  0.020  1.379
 1JY  CAS  CBQ  aromatic  1.407  0.020  1.407
 1JY  CAR  CBQ  aromatic  1.408  0.020  1.408
 1JY  CBQ  NBU  single    1.375  0.020  1.375
 1JY  NBU  CAU  single    1.448  0.020  1.448
 1JY  NBU  CBO  single    1.451  0.020  1.451
 1JY  CAM  CBO  single    1.544  0.020  1.544
 1JY  CAM  CAV  single    1.537  0.020  1.537
 1JY  CAU  CAL  single    1.466  0.020  1.466
 1JY  CBO  CBN  single    1.509  0.020  1.509
 1JY  CAV  CBK  single    1.502  0.020  1.502
 1JY  CAL  CAA  triple    1.202  0.020  1.202
 1JY  CBN  CBK  aromatic  1.400  0.020  1.400
 1JY  CBN  CAO  aromatic  1.372  0.020  1.372
 1JY  CBK  CAN  aromatic  1.376  0.020  1.376
 1JY  CAO  CBR  aromatic  1.399  0.020  1.399
 1JY  CAN  CBM  aromatic  1.397  0.020  1.397
 1JY  CBR  CBM  aromatic  1.398  0.020  1.398
 1JY  CBR  CBI  single    1.469  0.020  1.469
 1JY  OAF  CBI  double    1.222  0.020  1.222
 1JY  CBM  NBB  single    1.374  0.020  1.374
 1JY  CBI  NBA  single    1.378  0.020  1.378
 1JY  OAH  CAT  single    1.392  0.020  1.392
 1JY  NBB  CBL  single    1.344  0.020  1.344
 1JY  NBA  CBL  double    1.292  0.020  1.292
 1JY  CBL  CAT  single    1.504  0.020  1.504
 1JY  CAT  H1   single    0.939  0.020  1.096
 1JY  CAT  H2   single    0.939  0.020  1.096
 1JY  OAH  H3   single    0.832  0.020  0.971
 1JY  NBB  H4   single    0.868  0.020  1.013
 1JY  CAO  H5   single    0.929  0.020  1.085
 1JY  CAN  H6   single    0.929  0.020  1.085
 1JY  CAV  H7   single    0.939  0.020  1.096
 1JY  CAV  H8   single    0.939  0.020  1.096
 1JY  CAM  H9   single    0.939  0.020  1.096
 1JY  CAM  H10  single    0.939  0.020  1.096
 1JY  CBO  H11  single    0.939  0.020  1.096
 1JY  CAU  H12  single    0.939  0.020  1.096
 1JY  CAU  H13  single    0.939  0.020  1.096
 1JY  CAA  H14  single    0.913  0.020  1.066
 1JY  CAS  H15  single    0.929  0.020  1.085
 1JY  CAQ  H16  single    0.929  0.020  1.085
 1JY  CAR  H17  single    0.929  0.020  1.085
 1JY  CAP  H18  single    0.929  0.020  1.085
 1JY  NBD  H19  single    0.868  0.020  1.013
 1JY  CBT  H20  single    0.939  0.020  1.096
 1JY  OAD  H21  single    0.832  0.020  0.971
 1JY  CAZ  H22  single    0.939  0.020  1.096
 1JY  CAZ  H23  single    0.939  0.020  1.096
 1JY  CAX  H24  single    0.939  0.020  1.096
 1JY  CAX  H25  single    0.939  0.020  1.096
 1JY  N    H26  single    0.868  0.020  1.013
 1JY  CA   H27  single    0.939  0.020  1.096
 1JY  OXT  H28  single    0.832  0.020  0.971
 1JY  CB   H29  single    0.939  0.020  1.096
 1JY  CB   H30  single    0.939  0.020  1.096
 1JY  CG   H31  single    0.939  0.020  1.096
 1JY  CG   H32  single    0.939  0.020  1.096
 1JY  OE2  H33  single    0.832  0.020  0.971

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
 1JY  CBR  CBI  NBA  117.88  3.000
 1JY  NBA  CBI  OAF  120.24  3.000
 1JY  CBR  CBI  OAF  121.88  3.000
 1JY  CBL  NBA  CBI  120.15  3.000
 1JY  NBB  CBL  CAT  114.72  3.000
 1JY  CAT  CBL  NBA  121.02  3.000
 1JY  NBB  CBL  NBA  124.26  3.000
 1JY  H2   CAT  H1   106.29  3.000
 1JY  H2   CAT  OAH  112.66  3.000
 1JY  H1   CAT  OAH  112.69  3.000
 1JY  H2   CAT  CBL  107.59  3.000
 1JY  H1   CAT  CBL  107.55  3.000
 1JY  OAH  CAT  CBL  109.78  3.000
 1JY  H3   OAH  CAT  107.54  3.000
 1JY  H4   NBB  CBM  118.86  3.000
 1JY  H4   NBB  CBL  119.74  3.000
 1JY  CBM  NBB  CBL  121.40  3.000
 1JY  CAN  CBM  CBR  121.58  3.000
 1JY  CBR  CBM  NBB  117.40  3.000
 1JY  CAN  CBM  NBB  121.02  3.000
 1JY  CAO  CBR  CBM  119.33  3.000
 1JY  CBM  CBR  CBI  118.91  3.000
 1JY  CAO  CBR  CBI  121.77  3.000
 1JY  H5   CAO  CBN  121.37  3.000
 1JY  H5   CAO  CBR  119.52  3.000
 1JY  CBN  CAO  CBR  119.11  3.000
 1JY  H6   CAN  CBK  121.65  3.000
 1JY  H6   CAN  CBM  120.38  3.000
 1JY  CBK  CAN  CBM  117.97  3.000
 1JY  CAV  CBK  CBN  110.62  3.000
 1JY  CBN  CBK  CAN  120.96  3.000
 1JY  CAV  CBK  CAN  128.41  3.000
 1JY  CBO  CBN  CBK  109.92  3.000
 1JY  CBK  CBN  CAO  121.04  3.000
 1JY  CBO  CBN  CAO  129.02  3.000
 1JY  H8   CAV  H7   106.90  3.000
 1JY  H8   CAV  CAM  113.04  3.000
 1JY  H7   CAV  CAM  110.87  3.000
 1JY  H8   CAV  CBK  112.82  3.000
 1JY  H7   CAV  CBK  109.42  3.000
 1JY  CAM  CAV  CBK  103.83  3.000
 1JY  H10  CAM  H9   107.03  3.000
 1JY  H10  CAM  CBO  110.51  3.000
 1JY  H9   CAM  CBO  111.51  3.000
 1JY  H10  CAM  CAV  110.31  3.000
 1JY  H9   CAM  CAV  112.63  3.000
 1JY  CBO  CAM  CAV  104.91  3.000
 1JY  H11  CBO  NBU  105.51  3.000
 1JY  H11  CBO  CAM  107.55  3.000
 1JY  NBU  CBO  CAM  116.24  3.000
 1JY  H11  CBO  CBN  106.59  3.000
 1JY  CAM  CBO  CBN  103.64  3.000
 1JY  NBU  CBO  CBN  116.70  3.000
 1JY  CBQ  NBU  CAU  119.64  3.000
 1JY  CAU  NBU  CBO  115.84  3.000
 1JY  CBQ  NBU  CBO  123.34  3.000
 1JY  H13  CAU  H12  105.10  3.000
 1JY  H13  CAU  CAL  109.11  3.000
 1JY  H12  CAU  CAL  110.11  3.000
 1JY  H13  CAU  NBU  108.59  3.000
 1JY  H12  CAU  NBU  110.51  3.000
 1JY  CAL  CAU  NBU  113.09  3.000
 1JY  CAA  CAL  CAU  180.00  3.000
 1JY  H14  CAA  CAL  180.00  3.000
 1JY  CAR  CBQ  CAS  116.76  3.000
 1JY  CAR  CBQ  NBU  122.15  3.000
 1JY  CAS  CBQ  NBU  121.10  3.000
 1JY  H15  CAS  CAQ  117.51  3.000
 1JY  H15  CAS  CBQ  121.16  3.000
 1JY  CAQ  CAS  CBQ  121.32  3.000
 1JY  H16  CAQ  CBP  120.77  3.000
 1JY  H16  CAQ  CAS  117.66  3.000
 1JY  CBP  CAQ  CAS  121.51  3.000
 1JY  H17  CAR  CAP  117.66  3.000
 1JY  H17  CAR  CBQ  121.12  3.000
 1JY  CAP  CAR  CBQ  121.22  3.000
 1JY  H18  CAP  CBP  119.79  3.000
 1JY  H18  CAP  CAR  118.53  3.000
 1JY  CBP  CAP  CAR  121.67  3.000
 1JY  CBJ  CBP  CAP  119.36  3.000
 1JY  CAP  CBP  CAQ  117.46  3.000
 1JY  CBJ  CBP  CAQ  123.14  3.000
 1JY  NBD  CBJ  OAG  122.38  3.000
 1JY  OAG  CBJ  CBP  121.99  3.000
 1JY  NBD  CBJ  CBP  115.63  3.000
 1JY  H19  NBD  CBT  118.43  3.000
 1JY  H19  NBD  CBJ  118.48  3.000
 1JY  CBT  NBD  CBJ  122.62  3.000
 1JY  H20  CBT  CAZ  107.00  3.000
 1JY  H20  CBT  CBG  104.82  3.000
 1JY  CAZ  CBT  CBG  112.11  3.000
 1JY  H20  CBT  NBD  107.14  3.000
 1JY  CBG  CBT  NBD  111.80  3.000
 1JY  CAZ  CBT  NBD  113.34  3.000
 1JY  OAK  CBG  OAD  123.73  3.000
 1JY  OAD  CBG  CBT  113.27  3.000
 1JY  OAK  CBG  CBT  122.96  3.000
 1JY  H21  OAD  CBG  109.81  3.000
 1JY  H23  CAZ  H22  106.66  3.000
 1JY  H23  CAZ  CAX  110.32  3.000
 1JY  H22  CAZ  CAX  109.78  3.000
 1JY  H23  CAZ  CBT  108.80  3.000
 1JY  H22  CAZ  CBT  107.52  3.000
 1JY  CAX  CAZ  CBT  113.51  3.000
 1JY  H25  CAX  H24  106.32  3.000
 1JY  H25  CAX  CBH  107.06  3.000
 1JY  H24  CAX  CBH  110.20  3.000
 1JY  H25  CAX  CAZ  110.10  3.000
 1JY  H24  CAX  CAZ  111.17  3.000
 1JY  CBH  CAX  CAZ  111.75  3.000
 1JY  N    CBH  OAE  122.94  3.000
 1JY  OAE  CBH  CAX  122.28  3.000
 1JY  N    CBH  CAX  114.77  3.000
 1JY  H26  N    CA   118.49  3.000
 1JY  H26  N    CBH  118.00  3.000
 1JY  CA   N    CBH  123.45  3.000
 1JY  H27  CA   CB   106.96  3.000
 1JY  H27  CA   C    104.82  3.000
 1JY  CB   CA   C    112.38  3.000
 1JY  H27  CA   N    107.04  3.000
 1JY  CB   CA   N    112.81  3.000
 1JY  C    CA   N    112.20  3.000
 1JY  OXT  C    O    123.79  3.000
 1JY  OXT  C    CA   113.03  3.000
 1JY  O    C    CA   123.13  3.000
 1JY  H28  OXT  C    109.84  3.000
 1JY  H30  CB   H29  106.62  3.000
 1JY  H30  CB   CG   109.90  3.000
 1JY  H29  CB   CG   110.50  3.000
 1JY  H30  CB   CA   107.18  3.000
 1JY  H29  CB   CA   108.91  3.000
 1JY  CG   CB   CA   113.45  3.000
 1JY  H32  CG   H31  105.85  3.000
 1JY  H32  CG   CD   107.43  3.000
 1JY  H31  CG   CD   107.73  3.000
 1JY  H32  CG   CB   111.09  3.000
 1JY  H31  CG   CB   111.53  3.000
 1JY  CD   CG   CB   112.86  3.000
 1JY  OE2  CD   OE1  123.06  3.000
 1JY  OE2  CD   CG   111.69  3.000
 1JY  OE1  CD   CG   125.25  3.000
 1JY  H33  OE2  CD   109.87  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
 1JY  CONST_01  CBN  CBK  CAN  CBM     0.00   0.0  0
 1JY  CONST_02  CBN  CAO  CBR  CBM     0.00   0.0  0
 1JY  CONST_03  CBK  CBN  CAO  CBR     0.00   0.0  0
 1JY  CONST_04  CBK  CAN  CBM  CBR     0.00   0.0  0
 1JY  CONST_05  CAN  CBK  CBN  CAO     0.00   0.0  0
 1JY  CONST_06  CAN  CBM  CBR  CAO     0.00   0.0  0
 1JY  CONST_07  CBP  CAQ  CAS  CBQ     0.00   0.0  0
 1JY  CONST_08  CBP  CAP  CAR  CBQ     0.00   0.0  0
 1JY  CONST_09  CAP  CBP  CAQ  CAS     0.00   0.0  0
 1JY  CONST_10  CAP  CAR  CBQ  CAS     0.00   0.0  0
 1JY  CONST_11  CAR  CAP  CBP  CAQ     0.00   0.0  0
 1JY  CONST_12  CAR  CBQ  CAS  CAQ     0.00   0.0  0
 1JY  CONST_13  NBB  CBL  NBA  CBI     0.00   0.0  0
 1JY  CONST_14  CBM  NBB  CBL  NBA     0.00   0.0  0
 1JY  CONST_15  CAQ  CAS  CBQ  NBU   180.00   0.0  0
 1JY  CONST_16  CAP  CAR  CBQ  NBU   180.00   0.0  0
 1JY  CONST_17  CBJ  CBP  CAQ  CAS   180.00   0.0  0
 1JY  CONST_18  CBJ  CBP  CAP  CAR   180.00   0.0  0
 1JY  CONST_21  CAT  CBL  NBA  CBI   180.00   0.0  0
 1JY  CONST_22  CBM  NBB  CBL  CAT   180.00   0.0  0
 1JY  CONST_23  H5   CAO  CBR  CBI     0.00   0.0  0
 1JY  CONST_24  H6   CAN  CBM  NBB     0.00   0.0  0
 1JY  CONST_25  H16  CAQ  CAS  CBQ   180.00   0.0  0
 1JY  CONST_26  H18  CAP  CAR  CBQ   180.00   0.0  0
 1JY  CONST_27  H17  CAR  CBQ  CAS   180.00   0.0  0
 1JY  CONST_28  H15  CAS  CBQ  CAR   180.00   0.0  0
 1JY  CONST_29  H4   NBB  CBL  NBA   180.00   0.0  0
 1JY  CONST_30  CAS  CBQ  NBU  CAU     0.00   0.0  0
 1JY  CONST_31  CAR  CBQ  NBU  CAU   180.00   0.0  0
 1JY  CONST_32  CBT  NBD  CBJ  CBP   180.00   0.0  0
 1JY  CONST_33  H19  NBD  CBJ  CBP     0.00   0.0  0
 1JY  CONST_34  CBT  NBD  CBJ  OAG     0.00   0.0  0
 1JY  CONST_35  CA   N    CBH  CAX   180.00   0.0  0
 1JY  CONST_36  CA   N    CBH  OAE     0.00   0.0  0
 1JY  CONST_37  H26  N    CBH  CAX     0.00   0.0  0
 1JY  CONST_38  H21  OAD  CBG  CBT   180.00   0.0  0
 1JY  CONST_39  H28  OXT  C    CA    180.00   0.0  0
 1JY  CONST_40  H33  OE2  CD   CG    180.00   0.0  0
 1JY  Var_01    CAM  CAV  CBK  CAN  -165.25  30.0  1
 1JY  Var_02    CBO  CAM  CAV  CBK   -25.26  30.0  1
 1JY  Var_03    OAH  CAT  CBL  NBA    -0.16  30.0  3
 1JY  Var_04    NBD  CBJ  CBP  CAQ   -27.55  30.0  2
 1JY  Var_05    CAL  CAU  NBU  CBO    86.62  30.0  3
 1JY  Var_06    CBH  CAX  CAZ  CBT  -179.40  30.0  1
 1JY  Var_07    N    CBH  CAX  CAZ  -141.83  30.0  1
 1JY  Var_08    CD   CG   CB   CA    177.31  30.0  2
 1JY  Var_09    OE1  CD   CG   CB     -0.19  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
 1JY  chir_01  CBO  NBU  CAM  CBN  negativ
 1JY  chir_02  CBT  CAZ  CBG  NBD  negativ
 1JY  chir_03  CA   N    C    CB   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
 1JY  plan-1  NBU  0.020
 1JY  plan-1  CBQ  0.020
 1JY  plan-1  CAS  0.020
 1JY  plan-1  CAQ  0.020
 1JY  plan-1  CAR  0.020
 1JY  plan-1  CAP  0.020
 1JY  plan-1  CBP  0.020
 1JY  plan-1  CBJ  0.020
 1JY  plan-1  H15  0.020
 1JY  plan-1  H16  0.020
 1JY  plan-1  H17  0.020
 1JY  plan-1  H18  0.020
 1JY  plan-2  CBT  0.020
 1JY  plan-2  CBG  0.020
 1JY  plan-2  OAD  0.020
 1JY  plan-2  OAK  0.020
 1JY  plan-2  H21  0.020
 1JY  plan-3  CA   0.020
 1JY  plan-3  C    0.020
 1JY  plan-3  O    0.020
 1JY  plan-3  OXT  0.020
 1JY  plan-3  H28  0.020
 1JY  plan-4  CG   0.020
 1JY  plan-4  CD   0.020
 1JY  plan-4  OE1  0.020
 1JY  plan-4  OE2  0.020
 1JY  plan-4  H33  0.020
 1JY  plan-5  CBP  0.020
 1JY  plan-5  CBJ  0.020
 1JY  plan-5  OAG  0.020
 1JY  plan-5  NBD  0.020
 1JY  plan-5  CBT  0.020
 1JY  plan-5  H19  0.020
 1JY  plan-6  CAX  0.020
 1JY  plan-6  CBH  0.020
 1JY  plan-6  OAE  0.020
 1JY  plan-6  N    0.020
 1JY  plan-6  CA   0.020
 1JY  plan-6  H26  0.020
 1JY  plan-7  CBO  0.020
 1JY  plan-7  NBU  0.020
 1JY  plan-7  CAU  0.020
 1JY  plan-7  CBQ  0.020
 1JY  plan-8  OAF  0.020
 1JY  plan-8  CBI  0.020
 1JY  plan-8  NBA  0.020
 1JY  plan-8  CBL  0.020
 1JY  plan-8  CAT  0.020
 1JY  plan-8  NBB  0.020
 1JY  plan-8  CBM  0.020
 1JY  plan-8  CBR  0.020
 1JY  plan-8  CAO  0.020
 1JY  plan-8  CAN  0.020
 1JY  plan-8  CBK  0.020
 1JY  plan-8  CBN  0.020
 1JY  plan-8  CAV  0.020
 1JY  plan-8  CBO  0.020
 1JY  plan-8  H4   0.020
 1JY  plan-8  H5   0.020
 1JY  plan-8  H6   0.020

