# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 13:42:45 2022
#   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  77  47  .  2022-09-15  2022-09-16
;
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  -0.450  16.4861  25.8328  -56.7883
 1JY  CBI  C  CR6    0   0.440  17.3609  26.6747  -56.6585
 1JY  NBA  N  N      0  -0.481  17.0421  27.9530  -56.2540
 1JY  CBL  C  CR6    0   0.429  17.9711  28.8362  -56.0959
 1JY  CAT  C  CH2    0  -0.225  17.6399  30.2356  -55.6485
 1JY  OAH  O  OH1    0  -0.644  16.2601  30.4241  -55.6638
 1JY  NBB  N  NR16   0  -0.719  19.2807  28.6004  -56.2890
 1JY  CBM  C  CR66   0   0.431  19.7314  27.3708  -56.7102
 1JY  CBR  C  CR66   0  -0.158  18.7748  26.3731  -56.9207
 1JY  CAO  C  CR16   0  -0.346  19.1846  25.1185  -57.3831
 1JY  CAN  C  CR16   0  -0.399  21.0916  27.1356  -56.9294
 1JY  CBK  C  CR6    0   0.103  21.4691  25.8919  -57.3821
 1JY  CBN  C  CR6    0   0.082  20.5179  24.8950  -57.6211
 1JY  CAV  C  CH2    0  -0.495  22.8516  25.3864  -57.6830
 1JY  CAM  C  CH2    0  -0.481  22.6088  24.1147  -58.5123
 1JY  CBO  C  CH1    0  -0.141  21.1854  23.6430  -58.1340
 1JY  NBU  N  NT     0  -0.514  20.4616  22.9122  -59.1601
 1JY  CAU  C  CH2    0  -0.510  20.1744  21.5258  -58.8664
 1JY  CAL  C  CSP    0   0.270  18.9443  21.3359  -58.0911
 1JY  CAA  C  CSP1   0  -0.512  17.9390  21.2084  -57.4445
 1JY  CBQ  C  CR6    0   0.386  19.8171  23.5348  -60.2078
 1JY  CAS  C  CR16   0  -0.339  18.8089  22.8816  -60.9376
 1JY  CAQ  C  CR16   0  -0.282  18.1667  23.5041  -61.9930
 1JY  CAR  C  CR16   0  -0.302  20.1414  24.8439  -60.6099
 1JY  CAP  C  CR16   0  -0.264  19.4995  25.4459  -61.6726
 1JY  CBP  C  CR6    0  -0.067  18.4881  24.8015  -62.3809
 1JY  CBJ  C  C      0   0.523  17.8368  25.5122  -63.5171
 1JY  OAG  O  O      0  -0.503  18.3996  26.4475  -64.0808
 1JY  NBD  N  NH1    0  -0.654  16.6196  25.0741  -63.8675
 1JY  CBT  C  CH1    0  -0.219  15.8100  25.6622  -64.9084
 1JY  CBG  C  C      0   0.419  14.3254  25.2715  -64.6729
 1JY  OAD  O  OC    -1  -0.589  14.0809  24.5567  -63.6801
 1JY  OAK  O  O      0  -0.592  13.5169  25.7162  -65.5042
 1JY  CAZ  C  CH2    0  -0.425  16.2797  25.2606  -66.3087
 1JY  CAX  C  CH2    0  -0.557  16.1757  23.7585  -66.5823
 1JY  CBH  C  C      0   0.513  16.8087  23.4123  -67.9154
 1JY  OAE  O  O      0  -0.513  17.9831  23.0624  -68.0021
 1JY  N    N  NH1    0  -0.619  16.0038  23.5638  -68.9729
 1JY  CA   C  CH1    0  -0.207  16.3679  23.3190  -70.3508
 1JY  C    C  C      0   0.412  15.0776  23.1503  -71.1934
 1JY  O    O  O      0  -0.599  15.2502  22.8008  -72.3746
 1JY  OXT  O  OC    -1  -0.596  13.9928  23.3922  -70.6259
 1JY  CB   C  CH2    0  -0.409  17.2572  24.4243  -70.9335
 1JY  CG   C  CH2    0  -0.579  16.6096  25.8002  -70.9560
 1JY  CD   C  C      0   0.406  17.4964  26.9299  -71.5188
 1JY  OE1  O  O      0  -0.609  18.3997  26.6042  -72.3163
 1JY  OE2  O  OC    -1  -0.622  17.2138  28.0895  -71.1520
 1JY  H1   H  HCH2   0   0.241  18.1706  30.9351  -56.3092
 1JY  H2   H  HCH2   0   0.246  18.0752  30.3692  -54.6473
 1JY  H3   H  HOH1   0   0.464  16.0847  31.3218  -55.3668
 1JY  H4   H  HNR6   0   0.433  19.9511  29.3453  -56.1510
 1JY  H5   H  HCR6   0   0.259  18.4450  24.3480  -57.5645
 1JY  H6   H  HCR6   0   0.273  21.8172  27.9219  -56.7556
 1JY  H7   H  HCH2   0   0.264  23.3639  25.1502  -56.7462
 1JY  H8   H  HCH2   0   0.263  23.4664  26.1227  -58.2015
 1JY  H9   H  HCH2   0   0.259  23.3485  23.3404  -58.3135
 1JY  H10  H  HCH2   0   0.256  22.6644  24.3389  -59.5776
 1JY  H11  H  HCH1   0   0.293  21.2747  22.9544  -57.2890
 1JY  H12  H  HCH2   0   0.298  20.1278  20.9426  -59.7882
 1JY  H13  H  HCH2   0   0.310  21.0145  21.1101  -58.3077
 1JY  H14  H  H      0   0.281  17.0459  21.0962  -56.8731
 1JY  H15  H  HCR6   0   0.265  18.4963  21.8783  -60.6873
 1JY  H16  H  HCR6   0   0.251  17.4112  22.9361  -62.5222
 1JY  H17  H  HCR6   0   0.266  20.9081  25.4114  -60.1071
 1JY  H18  H  HCR6   0   0.249  19.7916  26.4503  -61.9503
 1JY  H19  H  HNH1   0   0.388  16.1007  24.4525  -63.2617
 1JY  H20  H  HCH1   0   0.246  15.8772  26.7545  -64.8421
 1JY  H22  H  HCH2   0   0.234  17.3138  25.5864  -66.4427
 1JY  H23  H  HCH2   0   0.232  15.6843  25.8105  -67.0394
 1JY  H24  H  HCH2   0   0.242  15.1270  23.4512  -66.5676
 1JY  H25  H  HCH2   0   0.244  16.6949  23.1996  -65.8021
 1JY  H26  H  HNH1   0   0.381  15.0269  23.7843  -68.8377
 1JY  H27  H  HCH1   0   0.231  16.9281  22.3786  -70.4033
 1JY  H29  H  HCH2   0   0.207  17.5409  24.1287  -71.9440
 1JY  H30  H  HCH2   0   0.208  18.1858  24.4620  -70.3586
 1JY  H31  H  HCH2   0   0.218  15.7004  25.7711  -71.5706
 1JY  H32  H  HCH2   0   0.203  16.2729  26.0775  -69.9529

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    deloc     1.244  0.020  1.244
 1JY  C    OXT  deloc     1.248  0.020  1.248
 1JY  C    CA   single    1.550  0.020  1.550
 1JY  OE1  CD   deloc     1.248  0.020  1.248
 1JY  CG   CB   single    1.521  0.020  1.521
 1JY  CG   CD   single    1.543  0.020  1.543
 1JY  CB   CA   single    1.534  0.020  1.534
 1JY  CD   OE2  deloc     1.249  0.020  1.249
 1JY  CA   N    single    1.446  0.020  1.446
 1JY  N    CBH  single    1.338  0.020  1.338
 1JY  CBH  OAE  double    1.228  0.020  1.228
 1JY  CBH  CAX  single    1.516  0.020  1.516
 1JY  CAX  CAZ  single    1.530  0.020  1.530
 1JY  CAZ  CBT  single    1.531  0.020  1.531
 1JY  OAK  CBG  deloc     1.242  0.020  1.242
 1JY  CBG  CBT  single    1.553  0.020  1.553
 1JY  CBG  OAD  deloc     1.248  0.020  1.248
 1JY  CBT  NBD  single    1.444  0.020  1.444
 1JY  NBD  CBJ  single    1.340  0.020  1.340
 1JY  OAG  CBJ  double    1.229  0.020  1.229
 1JY  CBJ  CBP  single    1.490  0.020  1.490
 1JY  CBP  CAQ  aromatic  1.392  0.020  1.392
 1JY  CBP  CAP  aromatic  1.393  0.020  1.393
 1JY  CAQ  CAS  aromatic  1.383  0.020  1.383
 1JY  CAP  CAR  aromatic  1.380  0.020  1.380
 1JY  CAS  CBQ  aromatic  1.406  0.020  1.406
 1JY  CAR  CBQ  aromatic  1.407  0.020  1.407
 1JY  CBQ  NBU  single    1.379  0.020  1.379
 1JY  NBU  CAU  single    1.446  0.020  1.446
 1JY  NBU  CBO  single    1.453  0.020  1.453
 1JY  CAM  CBO  single    1.547  0.020  1.547
 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  1.398  0.020  1.398
 1JY  CBN  CAO  aromatic  1.373  0.020  1.373
 1JY  CBK  CAN  aromatic  1.376  0.020  1.376
 1JY  CAO  CBR  aromatic  1.398  0.020  1.398
 1JY  CAN  CBM  aromatic  1.398  0.020  1.398
 1JY  CBR  CBM  aromatic  1.398  0.020  1.398
 1JY  CBR  CBI  single    1.469  0.020  1.469
 1JY  OAF  CBI  double    1.221  0.020  1.221
 1JY  CBM  NBB  single    1.376  0.020  1.376
 1JY  CBI  NBA  single    1.378  0.020  1.378
 1JY  OAH  CAT  single    1.393  0.020  1.393
 1JY  NBB  CBL  single    1.345  0.020  1.345
 1JY  NBA  CBL  double    1.292  0.020  1.292
 1JY  CBL  CAT  single    1.506  0.020  1.506
 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  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  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

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  117.74  3.000
 1JY  NBA  CBI  OAF  120.33  3.000
 1JY  CBR  CBI  OAF  121.94  3.000
 1JY  CBL  NBA  CBI  120.25  3.000
 1JY  NBB  CBL  CAT  114.82  3.000
 1JY  CAT  CBL  NBA  120.90  3.000
 1JY  NBB  CBL  NBA  124.27  3.000
 1JY  H2   CAT  H1   106.19  3.000
 1JY  H2   CAT  OAH  112.69  3.000
 1JY  H1   CAT  OAH  112.69  3.000
 1JY  H2   CAT  CBL  107.23  3.000
 1JY  H1   CAT  CBL  107.86  3.000
 1JY  OAH  CAT  CBL  109.90  3.000
 1JY  H3   OAH  CAT  107.68  3.000
 1JY  H4   NBB  CBM  118.87  3.000
 1JY  H4   NBB  CBL  119.78  3.000
 1JY  CBM  NBB  CBL  121.32  3.000
 1JY  CAN  CBM  CBR  121.47  3.000
 1JY  CBR  CBM  NBB  117.38  3.000
 1JY  CAN  CBM  NBB  121.15  3.000
 1JY  CAO  CBR  CBM  119.31  3.000
 1JY  CBM  CBR  CBI  119.01  3.000
 1JY  CAO  CBR  CBI  121.68  3.000
 1JY  H5   CAO  CBN  121.22  3.000
 1JY  H5   CAO  CBR  119.56  3.000
 1JY  CBN  CAO  CBR  119.21  3.000
 1JY  H6   CAN  CBK  121.64  3.000
 1JY  H6   CAN  CBM  120.28  3.000
 1JY  CBK  CAN  CBM  118.07  3.000
 1JY  CAV  CBK  CBN  110.60  3.000
 1JY  CBN  CBK  CAN  120.92  3.000
 1JY  CAV  CBK  CAN  128.48  3.000
 1JY  CBO  CBN  CBK  110.41  3.000
 1JY  CBK  CBN  CAO  121.00  3.000
 1JY  CBO  CBN  CAO  128.59  3.000
 1JY  H8   CAV  H7   106.80  3.000
 1JY  H8   CAV  CAM  113.02  3.000
 1JY  H7   CAV  CAM  110.94  3.000
 1JY  H8   CAV  CBK  112.76  3.000
 1JY  H7   CAV  CBK  109.40  3.000
 1JY  CAM  CAV  CBK  103.95  3.000
 1JY  H10  CAM  H9   106.85  3.000
 1JY  H10  CAM  CBO  110.41  3.000
 1JY  H9   CAM  CBO  111.32  3.000
 1JY  H10  CAM  CAV  110.43  3.000
 1JY  H9   CAM  CAV  112.48  3.000
 1JY  CBO  CAM  CAV  105.41  3.000
 1JY  H11  CBO  NBU  105.64  3.000
 1JY  H11  CBO  CAM  107.81  3.000
 1JY  NBU  CBO  CAM  116.05  3.000
 1JY  H11  CBO  CBN  107.22  3.000
 1JY  CAM  CBO  CBN  103.72  3.000
 1JY  NBU  CBO  CBN  115.92  3.000
 1JY  CBQ  NBU  CAU  119.64  3.000
 1JY  CAU  NBU  CBO  115.96  3.000
 1JY  CBQ  NBU  CBO  122.85  3.000
 1JY  H13  CAU  H12  105.17  3.000
 1JY  H13  CAU  CAL  109.02  3.000
 1JY  H12  CAU  CAL  109.96  3.000
 1JY  H13  CAU  NBU  108.44  3.000
 1JY  H12  CAU  NBU  110.43  3.000
 1JY  CAL  CAU  NBU  113.47  3.000
 1JY  CAA  CAL  CAU  180.00  3.000
 1JY  H14  CAA  CAL  180.00  3.000
 1JY  CAR  CBQ  CAS  116.69  3.000
 1JY  CAR  CBQ  NBU  121.97  3.000
 1JY  CAS  CBQ  NBU  121.33  3.000
 1JY  H15  CAS  CAQ  117.41  3.000
 1JY  H15  CAS  CBQ  121.25  3.000
 1JY  CAQ  CAS  CBQ  121.33  3.000
 1JY  H16  CAQ  CBP  120.91  3.000
 1JY  H16  CAQ  CAS  117.43  3.000
 1JY  CBP  CAQ  CAS  121.66  3.000
 1JY  H17  CAR  CAP  117.41  3.000
 1JY  H17  CAR  CBQ  121.34  3.000
 1JY  CAP  CAR  CBQ  121.25  3.000
 1JY  H18  CAP  CBP  119.66  3.000
 1JY  H18  CAP  CAR  118.49  3.000
 1JY  CBP  CAP  CAR  121.85  3.000
 1JY  CBJ  CBP  CAP  118.98  3.000
 1JY  CAP  CBP  CAQ  117.21  3.000
 1JY  CBJ  CBP  CAQ  123.79  3.000
 1JY  NBD  CBJ  OAG  123.02  3.000
 1JY  OAG  CBJ  CBP  120.85  3.000
 1JY  NBD  CBJ  CBP  116.13  3.000
 1JY  H19  NBD  CBT  113.24  3.000
 1JY  H19  NBD  CBJ  120.68  3.000
 1JY  CBT  NBD  CBJ  124.37  3.000
 1JY  H20  CBT  CAZ  107.34  3.000
 1JY  H20  CBT  CBG  107.46  3.000
 1JY  CAZ  CBT  CBG  111.47  3.000
 1JY  H20  CBT  NBD  109.14  3.000
 1JY  CBG  CBT  NBD  108.91  3.000
 1JY  CAZ  CBT  NBD  112.37  3.000
 1JY  OAK  CBG  OAD  127.60  3.000
 1JY  OAD  CBG  CBT  116.89  3.000
 1JY  OAK  CBG  CBT  115.51  3.000
 1JY  H23  CAZ  H22  106.50  3.000
 1JY  H23  CAZ  CAX  109.75  3.000
 1JY  H22  CAZ  CAX  109.58  3.000
 1JY  H23  CAZ  CBT  108.23  3.000
 1JY  H22  CAZ  CBT  108.93  3.000
 1JY  CAX  CAZ  CBT  113.59  3.000
 1JY  H25  CAX  H24  107.63  3.000
 1JY  H25  CAX  CBH  108.25  3.000
 1JY  H24  CAX  CBH  110.39  3.000
 1JY  H25  CAX  CAZ  110.04  3.000
 1JY  H24  CAX  CAZ  109.81  3.000
 1JY  CBH  CAX  CAZ  110.67  3.000
 1JY  N    CBH  OAE  123.49  3.000
 1JY  OAE  CBH  CAX  121.75  3.000
 1JY  N    CBH  CAX  114.72  3.000
 1JY  H26  N    CA   114.07  3.000
 1JY  H26  N    CBH  120.04  3.000
 1JY  CA   N    CBH  125.64  3.000
 1JY  H27  CA   CB   107.69  3.000
 1JY  H27  CA   C    107.83  3.000
 1JY  CB   CA   C    110.77  3.000
 1JY  H27  CA   N    108.64  3.000
 1JY  CB   CA   N    112.71  3.000
 1JY  C    CA   N    109.07  3.000
 1JY  OXT  C    O    127.37  3.000
 1JY  OXT  C    CA   117.08  3.000
 1JY  O    C    CA   115.54  3.000
 1JY  H30  CB   H29  106.01  3.000
 1JY  H30  CB   CG   109.78  3.000
 1JY  H29  CB   CG   110.02  3.000
 1JY  H30  CB   CA   108.53  3.000
 1JY  H29  CB   CA   107.91  3.000
 1JY  CG   CB   CA   114.25  3.000
 1JY  H32  CG   H31  105.38  3.000
 1JY  H32  CG   CD   109.01  3.000
 1JY  H31  CG   CD   106.94  3.000
 1JY  H32  CG   CB   110.30  3.000
 1JY  H31  CG   CB   109.69  3.000
 1JY  CD   CG   CB   115.03  3.000
 1JY  OE2  CD   OE1  126.43  3.000
 1JY  OE2  CD   CG   116.29  3.000
 1JY  OE1  CD   CG   117.26  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  Var_01    CAM  CAV  CBK  CAN  -164.35  30.0  1
 1JY  Var_02    CBO  CAM  CAV  CBK   -23.61  30.0  1
 1JY  Var_03    OAH  CAT  CBL  NBA    -9.28  30.0  3
 1JY  Var_04    NBD  CBJ  CBP  CAQ    23.06  30.0  2
 1JY  Var_05    CAL  CAU  NBU  CBO    85.50  30.0  3
 1JY  Var_06    CBH  CAX  CAZ  CBT  -173.20  30.0  2
 1JY  Var_07    N    CBH  CAX  CAZ   -84.83  30.0  1
 1JY  Var_08    CD   CG   CB   CA    179.10  30.0  1
 1JY  Var_09    OE1  CD   CG   CB     25.24  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-3  CA   0.020
 1JY  plan-3  C    0.020
 1JY  plan-3  O    0.020
 1JY  plan-3  OXT  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-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

