# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 01:59:10 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccc(c1)C2=NCCCN2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCCN6
#
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
 3EZ  3EZ  N,N'-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]biphenyl-4,4'-dicarboxamide  ligand  74  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3EZ
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
 3EZ  NBA  N  NH1   0  -0.670   11.5313  -0.3611   0.5541
 3EZ  CAW  C  CH2   0  -0.265   12.6234   0.3557   1.1835
 3EZ  CAS  C  CH2   0  -0.504   12.0916   1.6146   1.8459
 3EZ  CAU  C  CH2   0  -0.316   11.2171   2.3675   0.8531
 3EZ  NAY  N  N     0  -0.462   10.1951   1.5479   0.2361
 3EZ  CBG  C  C     0   0.424   10.3976   0.2865   0.1718
 3EZ  CBM  C  CR6   0   0.056    9.3289  -0.5810  -0.3971
 3EZ  CAQ  C  CR16  0  -0.350    8.0015  -0.1833  -0.2553
 3EZ  CAG  C  CR16  0  -0.323    9.6371  -1.7645  -1.0613
 3EZ  CAC  C  CR16  0  -0.230    8.6131  -2.5514  -1.5700
 3EZ  CAE  C  CR16  0  -0.351    7.2939  -2.1679  -1.4220
 3EZ  CBI  C  CR6   0   0.406    6.9769  -0.9764  -0.7639
 3EZ  NBC  N  NH1   0  -0.762    5.6166  -0.6794  -0.6273
 3EZ  CBE  C  C     0   0.526    5.0323   0.5079  -0.3262
 3EZ  OAA  O  O     0  -0.457    5.6454   1.5480  -0.1611
 3EZ  CBK  C  CR6   0  -0.056    3.5437   0.4596  -0.2242
 3EZ  CAJ  C  CR16  0  -0.249    2.8210   1.6125  -0.5217
 3EZ  CAN  C  CR16  0  -0.296    1.4403   1.6173  -0.4363
 3EZ  CAI  C  CR16  0  -0.276    2.8554  -0.6777   0.1920
 3EZ  CAM  C  CR16  0  -0.294    1.4745  -0.6666   0.2891
 3EZ  CBO  C  CR6   0   0.093    0.7433   0.4770  -0.0318
 3EZ  CBP  C  CR6   0   0.093   -0.7285   0.4781   0.0588
 3EZ  CAP  C  CR16  0  -0.296   -1.4231   1.6159   0.4739
 3EZ  CAL  C  CR16  0  -0.249   -2.8039   1.6138   0.5574
 3EZ  CAO  C  CR16  0  -0.294   -1.4622  -0.6606  -0.2738
 3EZ  CAK  C  CR16  0  -0.276   -2.8432  -0.6693  -0.1784
 3EZ  CBL  C  CR6   0  -0.056   -3.5293   0.4659   0.2474
 3EZ  CBF  C  C     0   0.526   -5.0180   0.5183   0.3470
 3EZ  OAB  O  O     0  -0.457   -5.6269   1.5625   0.1934
 3EZ  NBD  N  NH1   0  -0.762   -5.6075  -0.6705   0.6319
 3EZ  CBJ  C  CR6   0   0.406   -6.9695  -0.9611   0.7670
 3EZ  CAR  C  CR16  0  -0.348   -7.9886  -0.1668   0.2493
 3EZ  CAF  C  CR16  0  -0.350   -7.2941  -2.1470   1.4310
 3EZ  CAD  C  CR16  0  -0.230   -8.6156  -2.5247   1.5749
 3EZ  CAH  C  CR16  0  -0.323   -9.6341  -1.7367   1.0569
 3EZ  CBN  C  CR6   0   0.056   -9.3182  -0.5582   0.3874
 3EZ  CBH  C  C     0   0.424  -10.3807   0.3103  -0.1914
 3EZ  NAZ  N  N     0  -0.462  -10.1750   1.5712  -0.2563
 3EZ  CAV  C  CH2   0  -0.316  -11.1908   2.3915  -0.8824
 3EZ  CAT  C  CH2   0  -0.503  -12.0595   1.6387  -1.8806
 3EZ  CAX  C  CH2   0  -0.264  -12.5983   0.3812  -1.2211
 3EZ  NBB  N  NH1   0  -0.670  -11.5119  -0.3354  -0.5822
 3EZ  H1   H  HNH1  0   0.395   11.4695  -1.3499   0.7271
 3EZ  H2   H  HCH2  0   0.252   13.0963  -0.3042   1.9100
 3EZ  H3   H  HCH2  0   0.230   13.3859   0.6124   0.4415
 3EZ  H4   H  HCH2  0   0.233   11.5046   1.3428   2.7272
 3EZ  H5   H  HCH2  0   0.243   12.9185   2.2395   2.1860
 3EZ  H6   H  HCH2  0   0.227   10.7275   3.2094   1.3492
 3EZ  H7   H  HCH2  0   0.220   11.8487   2.8112   0.0741
 3EZ  H8   H  HCR6  0   0.270    7.7915   0.7377   0.2628
 3EZ  H9   H  HCR6  0   0.258   10.6650  -2.0707  -1.2038
 3EZ  H10  H  HCR6  0   0.264    8.8462  -3.4701  -2.0914
 3EZ  H11  H  HCR6  0   0.274    6.5018  -2.7932  -1.8174
 3EZ  H12  H  HNH1  0   0.423    4.9974  -1.4302  -0.8920
 3EZ  H13  H  HCR6  0   0.266    3.3371   2.5072  -0.8432
 3EZ  H14  H  HCR6  0   0.265    0.8998   2.5142  -0.7102
 3EZ  H15  H  HCR6  0   0.270    3.3858  -1.5766   0.4806
 3EZ  H16  H  HCR6  0   0.267    0.9674  -1.5542   0.6441
 3EZ  H17  H  HCR6  0   0.265   -0.8808   2.5090   0.7566
 3EZ  H18  H  HCR6  0   0.266   -3.3182   2.5067   0.8865
 3EZ  H19  H  HCR6  0   0.267   -0.9568  -1.5460  -0.6365
 3EZ  H20  H  HCR6  0   0.269   -3.3752  -1.5643  -0.4764
 3EZ  H21  H  HNH1  0   0.423   -4.9922  -1.4264   0.8908
 3EZ  H22  H  HCR6  0   0.269   -7.7727   0.7499  -0.2742
 3EZ  H23  H  HCR6  0   0.274   -6.5063  -2.7727   1.8340
 3EZ  H24  H  HCR6  0   0.264   -8.8545  -3.4397   2.1003
 3EZ  H25  H  HCR6  0   0.258  -10.6638  -2.0383   1.1964
 3EZ  H26  H  HCH2  0   0.220  -11.8274   2.8381  -0.1092
 3EZ  H27  H  HCH2  0   0.227  -10.6961   3.2316  -1.3766
 3EZ  H28  H  HCH2  0   0.243  -12.8831   2.2645  -2.2270
 3EZ  H29  H  HCH2  0   0.233  -11.4668   1.3654  -2.7575
 3EZ  H30  H  HCH2  0   0.230  -13.3669   0.6394  -0.4860
 3EZ  H31  H  HCH2  0   0.252  -13.0654  -0.2790  -1.9511
 3EZ  H32  H  HNH1  0   0.395  -11.4552  -1.3265  -0.7426

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
 3EZ  CAS  CAU  single    1.522  0.020  1.522
 3EZ  CAS  CAW  single    1.519  0.020  1.519
 3EZ  CAU  NAY  single    1.448  0.020  1.448
 3EZ  CAW  NBA  single    1.450  0.020  1.450
 3EZ  NBA  CBG  single    1.360  0.020  1.360
 3EZ  NAY  CBG  double    1.279  0.020  1.279
 3EZ  CBG  CBM  single    1.489  0.020  1.489
 3EZ  CBM  CAG  aromatic  1.392  0.020  1.392
 3EZ  CBM  CAQ  aromatic  1.393  0.020  1.393
 3EZ  CAG  CAC  aromatic  1.388  0.020  1.388
 3EZ  CAQ  CBI  aromatic  1.392  0.020  1.392
 3EZ  CAC  CAE  aromatic  1.382  0.020  1.382
 3EZ  CBI  CAE  aromatic  1.398  0.020  1.398
 3EZ  CBI  NBC  single    1.399  0.020  1.399
 3EZ  NBC  CBE  single    1.357  0.020  1.357
 3EZ  OAA  CBE  double    1.219  0.020  1.219
 3EZ  CBE  CBK  single    1.493  0.020  1.493
 3EZ  CBK  CAJ  aromatic  1.393  0.020  1.393
 3EZ  CBK  CAI  aromatic  1.393  0.020  1.393
 3EZ  CAJ  CAN  aromatic  1.383  0.020  1.383
 3EZ  CAI  CAM  aromatic  1.384  0.020  1.384
 3EZ  CAN  CBO  aromatic  1.396  0.020  1.396
 3EZ  CAM  CBO  aromatic  1.395  0.020  1.395
 3EZ  CBO  CBP  single    1.475  0.020  1.475
 3EZ  CBP  CAO  aromatic  1.395  0.020  1.395
 3EZ  CBP  CAP  aromatic  1.396  0.020  1.396
 3EZ  CAO  CAK  aromatic  1.384  0.020  1.384
 3EZ  CAP  CAL  aromatic  1.383  0.020  1.383
 3EZ  CAK  CBL  aromatic  1.393  0.020  1.393
 3EZ  CAL  CBL  aromatic  1.393  0.020  1.393
 3EZ  CBL  CBF  single    1.493  0.020  1.493
 3EZ  CBF  OAB  double    1.218  0.020  1.218
 3EZ  CBF  NBD  single    1.357  0.020  1.357
 3EZ  NBD  CBJ  single    1.399  0.020  1.399
 3EZ  CBJ  CAF  aromatic  1.397  0.020  1.397
 3EZ  CBJ  CAR  aromatic  1.392  0.020  1.392
 3EZ  CAF  CAD  aromatic  1.382  0.020  1.382
 3EZ  CAR  CBN  aromatic  1.393  0.020  1.393
 3EZ  CAD  CAH  aromatic  1.388  0.020  1.388
 3EZ  CBN  CAH  aromatic  1.392  0.020  1.392
 3EZ  CBN  CBH  single    1.489  0.020  1.489
 3EZ  CBH  NAZ  double    1.279  0.020  1.279
 3EZ  CBH  NBB  single    1.360  0.020  1.360
 3EZ  NAZ  CAV  single    1.448  0.020  1.448
 3EZ  NBB  CAX  single    1.450  0.020  1.450
 3EZ  CAV  CAT  single    1.522  0.020  1.522
 3EZ  CAX  CAT  single    1.519  0.020  1.519
 3EZ  NBA  H1   single    0.890  0.020  1.040
 3EZ  CAW  H2   single    0.970  0.020  1.090
 3EZ  CAW  H3   single    0.970  0.020  1.090
 3EZ  CAS  H4   single    0.970  0.020  1.090
 3EZ  CAS  H5   single    0.970  0.020  1.090
 3EZ  CAU  H6   single    0.970  0.020  1.090
 3EZ  CAU  H7   single    0.970  0.020  1.090
 3EZ  CAQ  H8   single    0.930  0.020  1.080
 3EZ  CAG  H9   single    0.930  0.020  1.080
 3EZ  CAC  H10  single    0.930  0.020  1.080
 3EZ  CAE  H11  single    0.930  0.020  1.080
 3EZ  NBC  H12  single    0.860  0.020  1.020
 3EZ  CAJ  H13  single    0.930  0.020  1.080
 3EZ  CAN  H14  single    0.930  0.020  1.080
 3EZ  CAI  H15  single    0.930  0.020  1.080
 3EZ  CAM  H16  single    0.930  0.020  1.080
 3EZ  CAP  H17  single    0.930  0.020  1.080
 3EZ  CAL  H18  single    0.930  0.020  1.080
 3EZ  CAO  H19  single    0.930  0.020  1.080
 3EZ  CAK  H20  single    0.930  0.020  1.080
 3EZ  NBD  H21  single    0.860  0.020  1.020
 3EZ  CAR  H22  single    0.930  0.020  1.080
 3EZ  CAF  H23  single    0.930  0.020  1.080
 3EZ  CAD  H24  single    0.930  0.020  1.080
 3EZ  CAH  H25  single    0.930  0.020  1.080
 3EZ  CAV  H26  single    0.970  0.020  1.090
 3EZ  CAV  H27  single    0.970  0.020  1.090
 3EZ  CAT  H28  single    0.970  0.020  1.090
 3EZ  CAT  H29  single    0.970  0.020  1.090
 3EZ  CAX  H30  single    0.970  0.020  1.090
 3EZ  CAX  H31  single    0.970  0.020  1.090
 3EZ  NBB  H32  single    0.890  0.020  1.040

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
 3EZ  H1   NBA  CBG  117.72  3.000
 3EZ  H1   NBA  CAW  117.24  3.000
 3EZ  CBG  NBA  CAW  120.95  3.000
 3EZ  H3   CAW  H2   106.96  3.000
 3EZ  H3   CAW  CAS  110.20  3.000
 3EZ  H2   CAW  CAS  111.31  3.000
 3EZ  H3   CAW  NBA  110.26  3.000
 3EZ  H2   CAW  NBA  108.47  3.000
 3EZ  CAS  CAW  NBA  109.60  3.000
 3EZ  H5   CAS  H4   107.34  3.000
 3EZ  H5   CAS  CAU  110.82  3.000
 3EZ  H4   CAS  CAU  109.89  3.000
 3EZ  H5   CAS  CAW  110.21  3.000
 3EZ  H4   CAS  CAW  109.49  3.000
 3EZ  CAU  CAS  CAW  109.07  3.000
 3EZ  H7   CAU  H6   105.59  3.000
 3EZ  H7   CAU  NAY  109.44  3.000
 3EZ  H6   CAU  NAY  108.26  3.000
 3EZ  H7   CAU  CAS  109.42  3.000
 3EZ  H6   CAU  CAS  110.02  3.000
 3EZ  NAY  CAU  CAS  113.79  3.000
 3EZ  CBG  NAY  CAU  117.89  3.000
 3EZ  CBM  CBG  NAY  118.68  3.000
 3EZ  CBM  CBG  NBA  115.34  3.000
 3EZ  NAY  CBG  NBA  125.96  3.000
 3EZ  CAG  CBM  CAQ  120.16  3.000
 3EZ  CAQ  CBM  CBG  118.59  3.000
 3EZ  CAG  CBM  CBG  121.24  3.000
 3EZ  H8   CAQ  CBI  121.29  3.000
 3EZ  H8   CAQ  CBM  118.60  3.000
 3EZ  CBI  CAQ  CBM  120.10  3.000
 3EZ  H9   CAG  CAC  119.48  3.000
 3EZ  H9   CAG  CBM  120.93  3.000
 3EZ  CAC  CAG  CBM  119.58  3.000
 3EZ  H10  CAC  CAE  119.54  3.000
 3EZ  H10  CAC  CAG  119.94  3.000
 3EZ  CAE  CAC  CAG  120.52  3.000
 3EZ  H11  CAE  CBI  119.86  3.000
 3EZ  H11  CAE  CAC  119.90  3.000
 3EZ  CBI  CAE  CAC  120.24  3.000
 3EZ  NBC  CBI  CAE  116.59  3.000
 3EZ  NBC  CBI  CAQ  123.99  3.000
 3EZ  CAE  CBI  CAQ  119.40  3.000
 3EZ  H12  NBC  CBE  116.43  3.000
 3EZ  H12  NBC  CBI  114.41  3.000
 3EZ  CBE  NBC  CBI  128.76  3.000
 3EZ  CBK  CBE  OAA  121.34  3.000
 3EZ  CBK  CBE  NBC  114.59  3.000
 3EZ  OAA  CBE  NBC  124.07  3.000
 3EZ  CAI  CBK  CAJ  118.90  3.000
 3EZ  CAI  CBK  CBE  122.65  3.000
 3EZ  CAJ  CBK  CBE  118.43  3.000
 3EZ  H13  CAJ  CAN  119.46  3.000
 3EZ  H13  CAJ  CBK  120.03  3.000
 3EZ  CAN  CAJ  CBK  120.50  3.000
 3EZ  H14  CAN  CBO  120.04  3.000
 3EZ  H14  CAN  CAJ  119.06  3.000
 3EZ  CBO  CAN  CAJ  120.89  3.000
 3EZ  H15  CAI  CAM  118.46  3.000
 3EZ  H15  CAI  CBK  121.02  3.000
 3EZ  CAM  CAI  CBK  120.48  3.000
 3EZ  H16  CAM  CBO  120.15  3.000
 3EZ  H16  CAM  CAI  118.94  3.000
 3EZ  CBO  CAM  CAI  120.89  3.000
 3EZ  CBP  CBO  CAM  120.65  3.000
 3EZ  CBP  CBO  CAN  121.03  3.000
 3EZ  CAM  CBO  CAN  118.33  3.000
 3EZ  CAO  CBP  CAP  118.33  3.000
 3EZ  CAP  CBP  CBO  121.03  3.000
 3EZ  CAO  CBP  CBO  120.65  3.000
 3EZ  H17  CAP  CAL  119.05  3.000
 3EZ  H17  CAP  CBP  120.05  3.000
 3EZ  CAL  CAP  CBP  120.88  3.000
 3EZ  H18  CAL  CBL  120.03  3.000
 3EZ  H18  CAL  CAP  119.45  3.000
 3EZ  CBL  CAL  CAP  120.51  3.000
 3EZ  H19  CAO  CAK  118.94  3.000
 3EZ  H19  CAO  CBP  120.14  3.000
 3EZ  CAK  CAO  CBP  120.89  3.000
 3EZ  H20  CAK  CBL  121.04  3.000
 3EZ  H20  CAK  CAO  118.44  3.000
 3EZ  CBL  CAK  CAO  120.48  3.000
 3EZ  CBF  CBL  CAK  122.69  3.000
 3EZ  CBF  CBL  CAL  118.40  3.000
 3EZ  CAK  CBL  CAL  118.89  3.000
 3EZ  NBD  CBF  OAB  124.06  3.000
 3EZ  NBD  CBF  CBL  114.61  3.000
 3EZ  OAB  CBF  CBL  121.33  3.000
 3EZ  H21  NBD  CBJ  114.42  3.000
 3EZ  H21  NBD  CBF  116.45  3.000
 3EZ  CBJ  NBD  CBF  128.68  3.000
 3EZ  CAF  CBJ  CAR  119.40  3.000
 3EZ  CAR  CBJ  NBD  123.93  3.000
 3EZ  CAF  CBJ  NBD  116.63  3.000
 3EZ  H22  CAR  CBN  118.59  3.000
 3EZ  H22  CAR  CBJ  121.30  3.000
 3EZ  CBN  CAR  CBJ  120.11  3.000
 3EZ  H23  CAF  CAD  119.91  3.000
 3EZ  H23  CAF  CBJ  119.85  3.000
 3EZ  CAD  CAF  CBJ  120.24  3.000
 3EZ  H24  CAD  CAH  119.96  3.000
 3EZ  H24  CAD  CAF  119.53  3.000
 3EZ  CAH  CAD  CAF  120.51  3.000
 3EZ  H25  CAH  CBN  120.93  3.000
 3EZ  H25  CAH  CAD  119.47  3.000
 3EZ  CBN  CAH  CAD  119.58  3.000
 3EZ  CBH  CBN  CAH  121.25  3.000
 3EZ  CBH  CBN  CAR  118.59  3.000
 3EZ  CAH  CBN  CAR  120.16  3.000
 3EZ  NBB  CBH  NAZ  125.96  3.000
 3EZ  NBB  CBH  CBN  115.36  3.000
 3EZ  NAZ  CBH  CBN  118.67  3.000
 3EZ  CAV  NAZ  CBH  117.87  3.000
 3EZ  H27  CAV  H26  105.57  3.000
 3EZ  H27  CAV  CAT  109.99  3.000
 3EZ  H26  CAV  CAT  109.42  3.000
 3EZ  H27  CAV  NAZ  108.26  3.000
 3EZ  H26  CAV  NAZ  109.46  3.000
 3EZ  CAT  CAV  NAZ  113.81  3.000
 3EZ  H29  CAT  H28  107.34  3.000
 3EZ  H29  CAT  CAX  109.49  3.000
 3EZ  H28  CAT  CAX  110.19  3.000
 3EZ  H29  CAT  CAV  109.89  3.000
 3EZ  H28  CAT  CAV  110.81  3.000
 3EZ  CAX  CAT  CAV  109.10  3.000
 3EZ  H31  CAX  H30  106.98  3.000
 3EZ  H31  CAX  NBB  108.48  3.000
 3EZ  H30  CAX  NBB  110.30  3.000
 3EZ  H31  CAX  CAT  111.28  3.000
 3EZ  H30  CAX  CAT  110.21  3.000
 3EZ  NBB  CAX  CAT  109.56  3.000
 3EZ  H32  NBB  CAX  117.33  3.000
 3EZ  H32  NBB  CBH  117.83  3.000
 3EZ  CAX  NBB  CBH  121.02  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
 3EZ  CONST_01  CAE  CAC  CAG  CBM     0.00   0.0  0
 3EZ  CONST_02  CAE  CBI  CAQ  CBM     0.00   0.0  0
 3EZ  CONST_03  CAC  CAG  CBM  CAQ     0.00   0.0  0
 3EZ  CONST_04  CAC  CAE  CBI  CAQ     0.00   0.0  0
 3EZ  CONST_05  CBI  CAQ  CBM  CAG     0.00   0.0  0
 3EZ  CONST_06  CBI  CAE  CAC  CAG     0.00   0.0  0
 3EZ  CONST_07  CBO  CAN  CAJ  CBK     0.00   0.0  0
 3EZ  CONST_08  CBO  CAM  CAI  CBK     0.00   0.0  0
 3EZ  CONST_09  CAM  CAI  CBK  CAJ     0.00   0.0  0
 3EZ  CONST_10  CAM  CBO  CAN  CAJ     0.00   0.0  0
 3EZ  CONST_11  CBP  CBO  CAN  CAJ   180.00   0.0  0
 3EZ  CONST_12  CAI  CBK  CAJ  CAN     0.00   0.0  0
 3EZ  CONST_13  CAI  CAM  CBO  CAN     0.00   0.0  0
 3EZ  CONST_16  CBP  CBO  CAM  CAI   180.00   0.0  0
 3EZ  CONST_19  CAK  CAO  CBP  CBO   180.00   0.0  0
 3EZ  CONST_20  CAL  CAP  CBP  CBO   180.00   0.0  0
 3EZ  CONST_21  CBL  CAK  CAO  CBP     0.00   0.0  0
 3EZ  CONST_22  CBL  CAL  CAP  CBP     0.00   0.0  0
 3EZ  CONST_23  CAK  CAO  CBP  CAP     0.00   0.0  0
 3EZ  CONST_24  CAK  CBL  CAL  CAP     0.00   0.0  0
 3EZ  CONST_25  CAO  CBP  CAP  CAL     0.00   0.0  0
 3EZ  CONST_26  CAO  CAK  CBL  CAL     0.00   0.0  0
 3EZ  CONST_27  CAH  CAD  CAF  CBJ     0.00   0.0  0
 3EZ  CONST_28  CAH  CBN  CAR  CBJ     0.00   0.0  0
 3EZ  CONST_29  CAD  CAF  CBJ  CAR     0.00   0.0  0
 3EZ  CONST_30  CAD  CAH  CBN  CAR     0.00   0.0  0
 3EZ  CONST_31  CBN  CAR  CBJ  CAF     0.00   0.0  0
 3EZ  CONST_32  CBN  CAH  CAD  CAF     0.00   0.0  0
 3EZ  CONST_33  CAC  CAG  CBM  CBG   180.00   0.0  0
 3EZ  CONST_34  CBI  CAQ  CBM  CBG   180.00   0.0  0
 3EZ  CONST_35  CBH  CBN  CAR  CBJ   180.00   0.0  0
 3EZ  CONST_36  CBH  CBN  CAH  CAD   180.00   0.0  0
 3EZ  CONST_37  CAU  NAY  CBG  NBA     0.00   0.0  0
 3EZ  CONST_38  NAY  CBG  NBA  CAW     0.00   0.0  0
 3EZ  CONST_39  CBM  CBG  NBA  CAW   180.00   0.0  0
 3EZ  CONST_40  CBM  CBG  NAY  CAU   180.00   0.0  0
 3EZ  CONST_41  CAV  NAZ  CBH  CBN   180.00   0.0  0
 3EZ  CONST_42  CAX  NBB  CBH  CBN   180.00   0.0  0
 3EZ  CONST_43  CAX  NBB  CBH  NAZ     0.00   0.0  0
 3EZ  CONST_44  NBB  CBH  NAZ  CAV     0.00   0.0  0
 3EZ  CONST_45  NBC  CBI  CAQ  CBM   180.00   0.0  0
 3EZ  CONST_46  NBC  CBI  CAE  CAC   180.00   0.0  0
 3EZ  CONST_47  CAN  CAJ  CBK  CBE   180.00   0.0  0
 3EZ  CONST_48  CAM  CAI  CBK  CBE   180.00   0.0  0
 3EZ  CONST_49  CBF  CBL  CAL  CAP   180.00   0.0  0
 3EZ  CONST_50  CBF  CBL  CAK  CAO   180.00   0.0  0
 3EZ  CONST_51  CAD  CAF  CBJ  NBD   180.00   0.0  0
 3EZ  CONST_52  CBN  CAR  CBJ  NBD   180.00   0.0  0
 3EZ  CONST_53  H9   CAG  CBM  CBG     0.00   0.0  0
 3EZ  CONST_54  H8   CAQ  CBM  CBG     0.00   0.0  0
 3EZ  CONST_55  H10  CAC  CAG  CBM   180.00   0.0  0
 3EZ  CONST_56  H11  CAE  CBI  CAQ   180.00   0.0  0
 3EZ  CONST_57  H14  CAN  CAJ  CBK   180.00   0.0  0
 3EZ  CONST_58  H16  CAM  CAI  CBK   180.00   0.0  0
 3EZ  CONST_59  H15  CAI  CBK  CAJ   180.00   0.0  0
 3EZ  CONST_60  H13  CAJ  CBK  CAI   180.00   0.0  0
 3EZ  CONST_61  H19  CAO  CBP  CBO     0.00   0.0  0
 3EZ  CONST_62  H17  CAP  CBP  CBO     0.00   0.0  0
 3EZ  CONST_63  H20  CAK  CAO  CBP   180.00   0.0  0
 3EZ  CONST_64  H18  CAL  CAP  CBP   180.00   0.0  0
 3EZ  CONST_65  H24  CAD  CAF  CBJ   180.00   0.0  0
 3EZ  CONST_66  H23  CAF  CBJ  CAR   180.00   0.0  0
 3EZ  CONST_67  H25  CAH  CBN  CAR   180.00   0.0  0
 3EZ  CONST_68  H22  CAR  CBJ  CAF   180.00   0.0  0
 3EZ  CONST_71  CBK  CBE  NBC  CBI   180.00   0.0  0
 3EZ  CONST_72  CBJ  NBD  CBF  CBL   180.00   0.0  0
 3EZ  CONST_77  H12  NBC  CBI  CAQ   180.00   0.0  0
 3EZ  CONST_78  H21  NBD  CBJ  CAR   180.00   0.0  0
 3EZ  CONST_79  OAA  CBE  NBC  CBI     0.00   0.0  0
 3EZ  CONST_80  CBJ  NBD  CBF  OAB     0.00   0.0  0
 3EZ  Var_01    CAU  CAS  CAW  NBA   -49.28  30.0  1
 3EZ  Var_02    CAG  CBM  CBG  NBA   -28.78  30.0  2
 3EZ  Var_03    NAY  CAU  CAS  CAW    51.39  30.0  1
 3EZ  Var_04    CBG  NBA  CAW  CAS    24.31  30.0  1
 3EZ  Var_05    NAZ  CBH  CBN  CAR   -30.30  30.0  2
 3EZ  Var_06    CAT  CAV  NAZ  CBH   -24.73  30.0  1
 3EZ  Var_07    CAT  CAX  NBB  CBH    24.31  30.0  1
 3EZ  Var_08    CAX  CAT  CAV  NAZ    51.35  30.0  1
 3EZ  Var_09    NBB  CAX  CAT  CAV   -49.22  30.0  1
 3EZ  Var_10    CAJ  CBK  CBE  NBC  -151.40  30.0  2
 3EZ  Var_11    OAB  CBF  CBL  CAL    27.71  30.0  2

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
 3EZ  plan-1  NBA  0.020
 3EZ  plan-1  CAW  0.020
 3EZ  plan-1  CAU  0.020
 3EZ  plan-1  NAY  0.020
 3EZ  plan-1  CBG  0.020
 3EZ  plan-1  CBM  0.020
 3EZ  plan-1  H1   0.020
 3EZ  plan-2  CBN  0.020
 3EZ  plan-2  CBH  0.020
 3EZ  plan-2  NAZ  0.020
 3EZ  plan-2  CAV  0.020
 3EZ  plan-2  CAX  0.020
 3EZ  plan-2  NBB  0.020
 3EZ  plan-2  H32  0.020
 3EZ  plan-3  CBG  0.020
 3EZ  plan-3  CBM  0.020
 3EZ  plan-3  CAQ  0.020
 3EZ  plan-3  CAG  0.020
 3EZ  plan-3  CAC  0.020
 3EZ  plan-3  CAE  0.020
 3EZ  plan-3  CBI  0.020
 3EZ  plan-3  NBC  0.020
 3EZ  plan-3  H8   0.020
 3EZ  plan-3  H9   0.020
 3EZ  plan-3  H10  0.020
 3EZ  plan-3  H11  0.020
 3EZ  plan-4  CBE  0.020
 3EZ  plan-4  CBK  0.020
 3EZ  plan-4  CAJ  0.020
 3EZ  plan-4  CAN  0.020
 3EZ  plan-4  CAI  0.020
 3EZ  plan-4  CAM  0.020
 3EZ  plan-4  CBO  0.020
 3EZ  plan-4  CBP  0.020
 3EZ  plan-4  H13  0.020
 3EZ  plan-4  H14  0.020
 3EZ  plan-4  H15  0.020
 3EZ  plan-4  H16  0.020
 3EZ  plan-5  CBO  0.020
 3EZ  plan-5  CBP  0.020
 3EZ  plan-5  CAP  0.020
 3EZ  plan-5  CAL  0.020
 3EZ  plan-5  CAO  0.020
 3EZ  plan-5  CAK  0.020
 3EZ  plan-5  CBL  0.020
 3EZ  plan-5  CBF  0.020
 3EZ  plan-5  H17  0.020
 3EZ  plan-5  H18  0.020
 3EZ  plan-5  H19  0.020
 3EZ  plan-5  H20  0.020
 3EZ  plan-6  NBD  0.020
 3EZ  plan-6  CBJ  0.020
 3EZ  plan-6  CAR  0.020
 3EZ  plan-6  CAF  0.020
 3EZ  plan-6  CAD  0.020
 3EZ  plan-6  CAH  0.020
 3EZ  plan-6  CBN  0.020
 3EZ  plan-6  CBH  0.020
 3EZ  plan-6  H22  0.020
 3EZ  plan-6  H23  0.020
 3EZ  plan-6  H24  0.020
 3EZ  plan-6  H25  0.020
 3EZ  plan-7  CBL  0.020
 3EZ  plan-7  CBF  0.020
 3EZ  plan-7  OAB  0.020
 3EZ  plan-7  NBD  0.020
 3EZ  plan-7  CBJ  0.020
 3EZ  plan-7  H21  0.020
 3EZ  plan-8  CBI  0.020
 3EZ  plan-8  NBC  0.020
 3EZ  plan-8  CBE  0.020
 3EZ  plan-8  OAA  0.020
 3EZ  plan-8  CBK  0.020
 3EZ  plan-8  H12  0.020

