# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:50:53 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2cn(CC(=O)N3CCOCC3)c4cc(NC(=S)NCCc5c[nH]c6ccccc56)ccc24
#
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
 EGP  EGP  N-[2-(1H-indol-3-yl)ethyl]-N'-{3-[(4-methylpiperazin-1-yl)methyl]-1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indol-6-yl}thiourea  ligand  80  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGP
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
 EGP  N    N  NR5   0  -0.526  -3.4509   1.3916   0.0621
 EGP  CA   C  CH2   0  -0.481  -3.2216   2.7476   0.4511
 EGP  C    C  C     0   0.547  -2.4938   3.5280  -0.6472
 EGP  O    O  O     0  -0.478  -2.2185   2.9831  -1.7028
 EGP  CAD  C  CR16  0  -0.284   9.1538   0.3612  -1.8623
 EGP  CAE  C  CR16  0  -0.268   7.8538   0.8934  -1.8248
 EGP  CAF  C  CR16  0  -0.262  -1.0919  -1.9633   0.0412
 EGP  CAG  C  CR16  0  -0.306   9.5922  -0.5325  -0.9041
 EGP  CAH  C  CR16  0  -0.375   6.9686   0.5390  -0.8255
 EGP  CAI  C  CR16  0  -0.382  -2.3673  -1.9512  -0.4814
 EGP  CAJ  C  CR15  0  -0.084   7.6831  -1.7516   1.8891
 EGP  CAK  C  CR16  0  -0.367  -1.2334   0.3883   0.6364
 EGP  CAL  C  CR15  0  -0.084  -4.5710   0.9194  -0.5747
 EGP  CAM  C  CH2   0  -0.232   4.3472  -1.4489   0.8946
 EGP  CAN  C  CH2   0  -0.182  -0.1929   6.1542  -0.6528
 EGP  CAO  C  CH2   0  -0.172  -1.1742   6.0265   1.4601
 EGP  CAP  C  CH2   0  -0.570   5.3509  -0.6970   1.7668
 EGP  CAQ  C  CH2   0  -0.330  -1.4561   5.6343  -1.3180
 EGP  CAR  C  CH2   0  -0.342  -2.4748   5.5076   0.8689
 EGP  CAS  C  CH2   0  -0.280  -6.4487  -3.5567   1.1774
 EGP  CAT  C  CH2   0  -0.281  -6.5805  -4.7489  -0.8734
 EGP  CAU  C  CH2   0  -0.277  -6.2791  -2.2575   0.4143
 EGP  CAV  C  CH2   0  -0.282  -6.4152  -3.4488  -1.6373
 EGP  CAX  C  CH2   0  -0.363  -5.3878  -1.2796  -1.6045
 EGP  CBE  C  CR6   0   0.314  -0.5241  -0.7973   0.5858
 EGP  CBF  C  CR5   0   0.006   6.7529  -0.9318   1.3154
 EGP  CBG  C  CR5   0  -0.004  -4.4125  -0.3933  -0.9076
 EGP  CBH  C  CR56  0   0.354   8.6951  -0.8881   0.1025
 EGP  CBI  C  CR56  0   0.032   7.3838  -0.3652   0.1595
 EGP  CBJ  C  CR56  0   0.038  -3.1032  -0.7614  -0.4589
 EGP  CBK  C  CR56  0   0.397  -2.5281   0.3857   0.1217
 EGP  NAY  N  NH1   0  -0.624   2.9954  -1.1613   1.3180
 EGP  NAZ  N  NH1   0  -0.726   0.7629  -0.8384   1.1671
 EGP  NBA  N  NR15  0  -0.687   8.8435  -1.7274   1.1670
 EGP  NBL  N  NT    0  -0.412  -7.2180  -4.5117   0.4057
 EGP  NBM  N  NT    0  -0.404  -5.6428  -2.5003  -0.8631
 EGP  NBN  N  NT    0  -0.466  -2.1958   4.8117  -0.3757
 EGP  OBB  O  O2    0  -0.482  -0.4806   6.8425   0.5450
 EGP  SAC  S  S1    0  -0.427   1.9824  -1.4747  -1.1162
 EGP  H1   H  HCH2  0   0.316  -4.1805   3.2165   0.6791
 EGP  H2   H  HCH2  0   0.297  -2.6463   2.7582   1.3798
 EGP  H3   H  HCH3  0   0.189  -6.4977  -6.2571   1.4009
 EGP  H4   H  HCH3  0   0.231  -7.9679  -5.5311   2.0652
 EGP  H5   H  HCH3  0   0.231  -8.0403  -6.4269   0.5468
 EGP  H7   H  HCR6  0   0.246   7.5460   1.5911  -2.5931
 EGP  H8   H  HCR6  0   0.251  -0.5134  -2.8768   0.0427
 EGP  H9   H  HCR6  0   0.258  10.5952  -0.9389  -0.9347
 EGP  H10  H  HCR6  0   0.239   5.9698   0.9589  -0.8057
 EGP  H11  H  HCR6  0   0.243  -2.8062  -2.8550  -0.8824
 EGP  H12  H  HCR5  0   0.281   7.6022  -2.3612   2.7759
 EGP  H13  H  HCR6  0   0.262  -0.7813   1.2778   1.0578
 EGP  H14  H  HCR5  0   0.286  -5.4189   1.5694  -0.7325
 EGP  H15  H  HCH2  0   0.247   4.4493  -1.1556  -0.1492
 EGP  H16  H  HCH2  0   0.237   4.5459  -2.5239   0.9455
 EGP  H17  H  HCH2  0   0.211   0.4908   5.3149  -0.4627
 EGP  H18  H  HCH2  0   0.246   0.3135   6.8553  -1.3174
 EGP  H19  H  HCH2  0   0.248  -1.3834   6.6288   2.3450
 EGP  H20  H  HCH2  0   0.208  -0.5548   5.1723   1.7690
 EGP  H21  H  HCH2  0   0.246   5.1169   0.3714   1.7369
 EGP  H22  H  HCH2  0   0.253   5.2406  -1.0115   2.8083
 EGP  H23  H  HCH2  0   0.252  -2.0866   6.4710  -1.6353
 EGP  H24  H  HCH2  0   0.272  -1.2016   5.0537  -2.2010
 EGP  H25  H  HCH2  0   0.280  -2.9675   4.8628   1.5920
 EGP  H26  H  HCH2  0   0.260  -3.1572   6.3391   0.6673
 EGP  H27  H  HCH2  0   0.187  -5.4515  -3.9541   1.4359
 EGP  H28  H  HCH2  0   0.231  -6.9676  -3.3546   2.1181
 EGP  H29  H  HCH2  0   0.232  -7.1981  -5.4338  -1.4600
 EGP  H30  H  HCH2  0   0.187  -5.5898  -5.2228  -0.7552
 EGP  H31  H  HCH2  0   0.183  -7.2662  -1.7758   0.2925
 EGP  H32  H  HCH2  0   0.240  -5.6602  -1.5790   1.0040
 EGP  H33  H  HCH2  0   0.233  -5.8969  -3.6514  -2.5780
 EGP  H34  H  HCH2  0   0.185  -7.4124  -3.0508  -1.8961
 EGP  H35  H  HCH2  0   0.205  -6.3145  -0.7168  -1.8129
 EGP  H36  H  HCH2  0   0.237  -4.9830  -1.5715  -2.5796
 EGP  H37  H  HNH1  0   0.400   2.8578  -1.0461   2.3120
 EGP  H38  H  HNH1  0   0.405   0.8285  -0.5043   2.1187
 EGP  H39  H  HNR5  0   0.408   9.6739  -2.2478   1.3940
 EGP  CAA  C  CH3   0  -0.516  -7.4331  -5.7383   1.1367
 EGP  CBC  C  C     0   0.395   1.9140  -1.1497   0.5314
 EGP  H6   H  HCR6  0   0.249   9.8264   0.6599  -2.6560

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
 EGP  SAC  CBC  double    1.681  0.020  1.681
 EGP  OBB  CAO  single    1.409  0.020  1.409
 EGP  OBB  CAN  single    1.411  0.020  1.411
 EGP  CAM  NAY  single    1.445  0.020  1.445
 EGP  CAM  CAP  single    1.528  0.020  1.528
 EGP  CAO  CAR  single    1.520  0.020  1.520
 EGP  CBC  NAY  single    1.337  0.020  1.337
 EGP  CBC  NAZ  single    1.351  0.020  1.351
 EGP  CAN  CAQ  single    1.519  0.020  1.519
 EGP  CAP  CBF  single    1.491  0.020  1.491
 EGP  NAZ  CBE  single    1.413  0.020  1.413
 EGP  CAR  NBN  single    1.453  0.020  1.453
 EGP  CAQ  NBN  single    1.453  0.020  1.453
 EGP  CAH  CAE  aromatic  1.381  0.020  1.381
 EGP  CAH  CBI  aromatic  1.400  0.020  1.400
 EGP  NBN  C    single    1.346  0.020  1.346
 EGP  CBE  CAK  aromatic  1.382  0.020  1.382
 EGP  CBE  CAF  aromatic  1.407  0.020  1.407
 EGP  CBF  CBI  aromatic  1.434  0.020  1.434
 EGP  CBF  CAJ  aromatic  1.366  0.020  1.366
 EGP  CAE  CAD  aromatic  1.405  0.020  1.405
 EGP  CAK  CBK  aromatic  1.393  0.020  1.393
 EGP  CBI  CBH  aromatic  1.413  0.020  1.413
 EGP  C    CA   single    1.531  0.020  1.531
 EGP  C    O    double    1.219  0.020  1.219
 EGP  CAF  CAI  aromatic  1.378  0.020  1.378
 EGP  CAJ  NBA  aromatic  1.367  0.020  1.367
 EGP  CA   N    single    1.429  0.020  1.429
 EGP  CBK  N    aromatic  1.366  0.020  1.366
 EGP  CBK  CBJ  aromatic  1.408  0.020  1.408
 EGP  CAD  CAG  aromatic  1.382  0.020  1.382
 EGP  CBH  NBA  aromatic  1.364  0.020  1.364
 EGP  CBH  CAG  aromatic  1.394  0.020  1.394
 EGP  N    CAL  aromatic  1.372  0.020  1.372
 EGP  CAI  CBJ  aromatic  1.399  0.020  1.399
 EGP  CBJ  CBG  aromatic  1.432  0.020  1.432
 EGP  CAL  CBG  aromatic  1.363  0.020  1.363
 EGP  CBG  CAX  single    1.491  0.020  1.491
 EGP  CAV  CAT  single    1.517  0.020  1.517
 EGP  CAV  NBM  single    1.448  0.020  1.448
 EGP  CAT  NBL  single    1.449  0.020  1.449
 EGP  CAX  NBM  single    1.451  0.020  1.451
 EGP  NBM  CAU  single    1.448  0.020  1.448
 EGP  NBL  CAA  single    1.444  0.020  1.444
 EGP  NBL  CAS  single    1.449  0.020  1.449
 EGP  CAU  CAS  single    1.516  0.020  1.516
 EGP  CA   H1   single    0.970  0.020  1.090
 EGP  CA   H2   single    0.970  0.020  1.090
 EGP  CAA  H3   single    0.970  0.020  1.090
 EGP  CAA  H4   single    0.970  0.020  1.090
 EGP  CAA  H5   single    0.970  0.020  1.090
 EGP  CAD  H6   single    0.930  0.020  1.080
 EGP  CAE  H7   single    0.930  0.020  1.080
 EGP  CAF  H8   single    0.930  0.020  1.080
 EGP  CAG  H9   single    0.930  0.020  1.080
 EGP  CAH  H10  single    0.930  0.020  1.080
 EGP  CAI  H11  single    0.930  0.020  1.080
 EGP  CAJ  H12  single    0.930  0.020  1.080
 EGP  CAK  H13  single    0.930  0.020  1.080
 EGP  CAL  H14  single    0.930  0.020  1.080
 EGP  CAM  H15  single    0.970  0.020  1.090
 EGP  CAM  H16  single    0.970  0.020  1.090
 EGP  CAN  H17  single    0.970  0.020  1.090
 EGP  CAN  H18  single    0.970  0.020  1.090
 EGP  CAO  H19  single    0.970  0.020  1.090
 EGP  CAO  H20  single    0.970  0.020  1.090
 EGP  CAP  H21  single    0.970  0.020  1.090
 EGP  CAP  H22  single    0.970  0.020  1.090
 EGP  CAQ  H23  single    0.970  0.020  1.090
 EGP  CAQ  H24  single    0.970  0.020  1.090
 EGP  CAR  H25  single    0.970  0.020  1.090
 EGP  CAR  H26  single    0.970  0.020  1.090
 EGP  CAS  H27  single    0.970  0.020  1.090
 EGP  CAS  H28  single    0.970  0.020  1.090
 EGP  CAT  H29  single    0.970  0.020  1.090
 EGP  CAT  H30  single    0.970  0.020  1.090
 EGP  CAU  H31  single    0.970  0.020  1.090
 EGP  CAU  H32  single    0.970  0.020  1.090
 EGP  CAV  H33  single    0.970  0.020  1.090
 EGP  CAV  H34  single    0.970  0.020  1.090
 EGP  CAX  H35  single    0.970  0.020  1.090
 EGP  CAX  H36  single    0.970  0.020  1.090
 EGP  NAY  H37  single    0.860  0.020  1.020
 EGP  NAZ  H38  single    0.860  0.020  1.020
 EGP  NBA  H39  single    0.860  0.020  1.020

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
 EGP  CBK  N    CAL  108.55  3.000
 EGP  CAL  N    CA   125.72  3.000
 EGP  CBK  N    CA   125.33  3.000
 EGP  H2   CA   H1   106.31  3.000
 EGP  H2   CA   C    110.77  3.000
 EGP  H1   CA   C    110.39  3.000
 EGP  H2   CA   N    108.97  3.000
 EGP  H1   CA   N    108.87  3.000
 EGP  C    CA   N    111.38  3.000
 EGP  NBN  C    O    123.44  3.000
 EGP  O    C    CA   120.03  3.000
 EGP  NBN  C    CA   116.53  3.000
 EGP  H6   CAD  CAG  119.33  3.000
 EGP  H6   CAD  CAE  119.34  3.000
 EGP  CAG  CAD  CAE  121.33  3.000
 EGP  H7   CAE  CAH  119.78  3.000
 EGP  H7   CAE  CAD  119.22  3.000
 EGP  CAH  CAE  CAD  121.00  3.000
 EGP  H8   CAF  CBE  118.93  3.000
 EGP  H8   CAF  CAI  120.20  3.000
 EGP  CBE  CAF  CAI  120.86  3.000
 EGP  H9   CAG  CBH  121.38  3.000
 EGP  H9   CAG  CAD  121.14  3.000
 EGP  CBH  CAG  CAD  117.48  3.000
 EGP  H10  CAH  CBI  120.71  3.000
 EGP  H10  CAH  CAE  120.29  3.000
 EGP  CBI  CAH  CAE  118.99  3.000
 EGP  H11  CAI  CBJ  120.20  3.000
 EGP  H11  CAI  CAF  120.57  3.000
 EGP  CBJ  CAI  CAF  119.21  3.000
 EGP  H12  CAJ  NBA  120.52  3.000
 EGP  H12  CAJ  CBF  129.27  3.000
 EGP  NBA  CAJ  CBF  110.21  3.000
 EGP  H13  CAK  CBK  122.21  3.000
 EGP  H13  CAK  CBE  120.29  3.000
 EGP  CBK  CAK  CBE  117.49  3.000
 EGP  H14  CAL  CBG  129.42  3.000
 EGP  H14  CAL  N    120.10  3.000
 EGP  CBG  CAL  N    110.47  3.000
 EGP  H16  CAM  H15  106.99  3.000
 EGP  H16  CAM  NAY  110.59  3.000
 EGP  H15  CAM  NAY  108.35  3.000
 EGP  H16  CAM  CAP  109.73  3.000
 EGP  H15  CAM  CAP  110.67  3.000
 EGP  NAY  CAM  CAP  110.44  3.000
 EGP  H18  CAN  H17  107.90  3.000
 EGP  H18  CAN  OBB  107.36  3.000
 EGP  H17  CAN  OBB  110.64  3.000
 EGP  H18  CAN  CAQ  109.83  3.000
 EGP  H17  CAN  CAQ  109.37  3.000
 EGP  OBB  CAN  CAQ  111.66  3.000
 EGP  H20  CAO  H19  108.01  3.000
 EGP  H20  CAO  OBB  110.80  3.000
 EGP  H19  CAO  OBB  107.56  3.000
 EGP  H20  CAO  CAR  109.03  3.000
 EGP  H19  CAO  CAR  109.88  3.000
 EGP  OBB  CAO  CAR  111.49  3.000
 EGP  H22  CAP  H21  106.57  3.000
 EGP  H22  CAP  CBF  109.74  3.000
 EGP  H21  CAP  CBF  110.28  3.000
 EGP  H22  CAP  CAM  109.63  3.000
 EGP  H21  CAP  CAM  108.94  3.000
 EGP  CBF  CAP  CAM  111.55  3.000
 EGP  H24  CAQ  H23  107.92  3.000
 EGP  H24  CAQ  NBN  110.10  3.000
 EGP  H23  CAQ  NBN  109.11  3.000
 EGP  H24  CAQ  CAN  110.10  3.000
 EGP  H23  CAQ  CAN  110.13  3.000
 EGP  NBN  CAQ  CAN  109.46  3.000
 EGP  H26  CAR  H25  106.90  3.000
 EGP  H26  CAR  NBN  109.02  3.000
 EGP  H25  CAR  NBN  111.89  3.000
 EGP  H26  CAR  CAO  110.22  3.000
 EGP  H25  CAR  CAO  109.36  3.000
 EGP  NBN  CAR  CAO  109.41  3.000
 EGP  H28  CAS  H27  107.09  3.000
 EGP  H28  CAS  NBL  109.16  3.000
 EGP  H27  CAS  NBL  111.53  3.000
 EGP  H28  CAS  CAU  109.13  3.000
 EGP  H27  CAS  CAU  108.97  3.000
 EGP  NBL  CAS  CAU  110.86  3.000
 EGP  H30  CAT  H29  107.18  3.000
 EGP  H30  CAT  NBL  111.75  3.000
 EGP  H29  CAT  NBL  109.14  3.000
 EGP  H30  CAT  CAV  108.90  3.000
 EGP  H29  CAT  CAV  109.17  3.000
 EGP  NBL  CAT  CAV  110.62  3.000
 EGP  H32  CAU  H31  107.16  3.000
 EGP  H32  CAU  NBM  109.39  3.000
 EGP  H31  CAU  NBM  111.62  3.000
 EGP  H32  CAU  CAS  108.92  3.000
 EGP  H31  CAU  CAS  109.21  3.000
 EGP  NBM  CAU  CAS  110.46  3.000
 EGP  H34  CAV  H33  107.06  3.000
 EGP  H34  CAV  NBM  111.77  3.000
 EGP  H33  CAV  NBM  109.19  3.000
 EGP  H34  CAV  CAT  109.18  3.000
 EGP  H33  CAV  CAT  109.04  3.000
 EGP  NBM  CAV  CAT  110.51  3.000
 EGP  H36  CAX  H35  106.14  3.000
 EGP  H36  CAX  NBM  107.19  3.000
 EGP  H35  CAX  NBM  112.20  3.000
 EGP  H36  CAX  CBG  109.44  3.000
 EGP  H35  CAX  CBG  109.53  3.000
 EGP  NBM  CAX  CBG  112.11  3.000
 EGP  NAZ  CBE  CAK  118.50  3.000
 EGP  CAK  CBE  CAF  121.20  3.000
 EGP  NAZ  CBE  CAF  120.19  3.000
 EGP  CBI  CBF  CAP  126.54  3.000
 EGP  CBI  CBF  CAJ  106.03  3.000
 EGP  CAP  CBF  CAJ  127.40  3.000
 EGP  CBJ  CBG  CAX  126.28  3.000
 EGP  CAX  CBG  CAL  127.62  3.000
 EGP  CBJ  CBG  CAL  106.09  3.000
 EGP  NBA  CBH  CBI  107.30  3.000
 EGP  NBA  CBH  CAG  130.57  3.000
 EGP  CBI  CBH  CAG  122.13  3.000
 EGP  CBH  CBI  CBF  107.14  3.000
 EGP  CBH  CBI  CAH  119.07  3.000
 EGP  CBF  CBI  CAH  133.79  3.000
 EGP  CBK  CBJ  CBG  107.05  3.000
 EGP  CBG  CBJ  CAI  133.98  3.000
 EGP  CBK  CBJ  CAI  118.97  3.000
 EGP  CBJ  CBK  CAK  122.23  3.000
 EGP  CBJ  CBK  N    107.80  3.000
 EGP  CAK  CBK  N    129.97  3.000
 EGP  H37  NAY  CBC  117.88  3.000
 EGP  H37  NAY  CAM  116.00  3.000
 EGP  CBC  NAY  CAM  125.85  3.000
 EGP  H38  NAZ  CBE  115.91  3.000
 EGP  H38  NAZ  CBC  117.63  3.000
 EGP  CBE  NAZ  CBC  126.09  3.000
 EGP  H39  NBA  CBH  125.76  3.000
 EGP  H39  NBA  CAJ  124.91  3.000
 EGP  CBH  NBA  CAJ  109.32  3.000
 EGP  CAT  NBL  CAS  110.16  3.000
 EGP  CAS  NBL  CAA  111.68  3.000
 EGP  CAT  NBL  CAA  111.92  3.000
 EGP  CAX  NBM  CAV  111.83  3.000
 EGP  CAX  NBM  CAU  112.77  3.000
 EGP  CAV  NBM  CAU  110.32  3.000
 EGP  CAR  NBN  CAQ  112.47  3.000
 EGP  CAQ  NBN  C    121.46  3.000
 EGP  CAR  NBN  C    125.96  3.000
 EGP  CAO  OBB  CAN  111.67  3.000
 EGP  H5   CAA  H4   107.88  3.000
 EGP  H5   CAA  H3   107.74  3.000
 EGP  H4   CAA  H3   107.54  3.000
 EGP  H5   CAA  NBL  110.20  3.000
 EGP  H4   CAA  NBL  110.02  3.000
 EGP  H3   CAA  NBL  113.26  3.000
 EGP  SAC  CBC  NAZ  122.71  3.000
 EGP  NAZ  CBC  NAY  114.46  3.000
 EGP  SAC  CBC  NAY  122.82  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
 EGP  CONST_01  CBE  CAK  CBK  N     180.00   0.0  0
 EGP  CONST_02  CAI  CBJ  CBK  N     180.00   0.0  0
 EGP  CONST_03  CBG  CBJ  CBK  N       0.00   0.0  0
 EGP  CONST_04  CBJ  CBG  CAL  N       0.00   0.0  0
 EGP  CONST_05  CBI  CAH  CAE  CAD     0.00   0.0  0
 EGP  CONST_06  CBI  CBH  CAG  CAD     0.00   0.0  0
 EGP  CONST_07  NBA  CBH  CAG  CAD   180.00   0.0  0
 EGP  CONST_08  CBF  CBI  CAH  CAE   180.00   0.0  0
 EGP  CONST_09  CBH  CBI  CAH  CAE     0.00   0.0  0
 EGP  CONST_10  CBH  CAG  CAD  CAE     0.00   0.0  0
 EGP  CONST_11  CBK  CAK  CBE  CAF     0.00   0.0  0
 EGP  CONST_12  CBK  CBJ  CAI  CAF     0.00   0.0  0
 EGP  CONST_13  CBG  CBJ  CAI  CAF   180.00   0.0  0
 EGP  CONST_14  CAH  CAE  CAD  CAG     0.00   0.0  0
 EGP  CONST_15  CAH  CBI  CBH  CAG     0.00   0.0  0
 EGP  CONST_16  CBF  CBI  CBH  CAG   180.00   0.0  0
 EGP  CONST_17  CAJ  NBA  CBH  CAG   180.00   0.0  0
 EGP  CONST_18  CAJ  CBF  CBI  CAH   180.00   0.0  0
 EGP  CONST_19  NBA  CBH  CBI  CAH   180.00   0.0  0
 EGP  CONST_20  CAK  CBE  CAF  CAI     0.00   0.0  0
 EGP  CONST_21  CAK  CBK  CBJ  CAI     0.00   0.0  0
 EGP  CONST_22  CAL  CBG  CBJ  CAI   180.00   0.0  0
 EGP  CONST_23  CBH  CBI  CBF  CAJ     0.00   0.0  0
 EGP  CONST_24  CBI  CBH  NBA  CAJ     0.00   0.0  0
 EGP  CONST_25  CAL  N    CBK  CAK   180.00   0.0  0
 EGP  CONST_26  CBG  CBJ  CBK  CAK   180.00   0.0  0
 EGP  CONST_27  CBJ  CBK  N    CAL     0.00   0.0  0
 EGP  CONST_28  CBK  CBJ  CBG  CAL     0.00   0.0  0
 EGP  CONST_29  CBJ  CBK  CAK  CBE     0.00   0.0  0
 EGP  CONST_30  CBJ  CAI  CAF  CBE     0.00   0.0  0
 EGP  CONST_31  NBA  CBH  CBI  CBF     0.00   0.0  0
 EGP  CONST_32  CBH  NBA  CAJ  CBF     0.00   0.0  0
 EGP  CONST_33  CBK  N    CAL  CBG     0.00   0.0  0
 EGP  CONST_34  NBA  CAJ  CBF  CBI     0.00   0.0  0
 EGP  CONST_35  CAX  CBG  CAL  N     180.00   0.0  0
 EGP  CONST_36  CAK  CBK  N    CA      0.00   0.0  0
 EGP  CONST_37  CBJ  CBK  N    CA    180.00   0.0  0
 EGP  CONST_38  CBG  CAL  N    CA    180.00   0.0  0
 EGP  CONST_39  CAP  CBF  CBI  CAH     0.00   0.0  0
 EGP  CONST_40  NAZ  CBE  CAF  CAI   180.00   0.0  0
 EGP  CONST_41  CAX  CBG  CBJ  CAI     0.00   0.0  0
 EGP  CONST_42  CBH  CBI  CBF  CAP   180.00   0.0  0
 EGP  CONST_43  NBA  CAJ  CBF  CAP   180.00   0.0  0
 EGP  CONST_44  CBK  CBJ  CBG  CAX   180.00   0.0  0
 EGP  CONST_45  NAZ  CBE  CAK  CBK   180.00   0.0  0
 EGP  CONST_46  H13  CAK  CBK  N       0.00   0.0  0
 EGP  CONST_47  H10  CAH  CAE  CAD   180.00   0.0  0
 EGP  CONST_48  H9   CAG  CAD  CAE   180.00   0.0  0
 EGP  CONST_49  H7   CAE  CAD  CAG   180.00   0.0  0
 EGP  CONST_50  H39  NBA  CBH  CAG     0.00   0.0  0
 EGP  CONST_51  H6   CAD  CAE  CAH   180.00   0.0  0
 EGP  CONST_52  H8   CAF  CBE  CAK   180.00   0.0  0
 EGP  CONST_53  H11  CAI  CAF  CBE   180.00   0.0  0
 EGP  CONST_54  H12  CAJ  NBA  CBH   180.00   0.0  0
 EGP  CONST_55  H14  CAL  CBG  CBJ   180.00   0.0  0
 EGP  CONST_56  CAR  NBN  C    CA      0.00   0.0  0
 EGP  CONST_57  CAQ  NBN  C    CA    180.00   0.0  0
 EGP  CONST_58  CAR  NBN  C    O     180.00   0.0  0
 EGP  CONST_59  CAQ  NBN  C    O       0.00   0.0  0
 EGP  CONST_63  SAC  CBC  NAZ  CBE     0.00   0.0  0
 EGP  CONST_64  NAY  CBC  NAZ  CBE   180.00   0.0  0
 EGP  CONST_65  SAC  CBC  NAY  CAM     0.00   0.0  0
 EGP  CONST_66  NAZ  CBC  NAY  CAM   180.00   0.0  0
 EGP  CONST_67  H37  NAY  CBC  NAZ     0.00   0.0  0
 EGP  Var_01    CAR  CAO  OBB  CAN   -58.05  30.0  1
 EGP  Var_02    CAR  NBN  CAQ  CAN    54.46  30.0  1
 EGP  Var_03    CAQ  CAN  OBB  CAO    57.86  30.0  1
 EGP  Var_04    CAQ  NBN  CAR  CAO   -54.70  30.0  1
 EGP  Var_05    CAV  CAT  NBL  CAS   -57.21  30.0  1
 EGP  Var_06    CAV  NBM  CAU  CAS    57.40  30.0  1
 EGP  Var_07    CAU  NBM  CAV  CAT   -57.63  30.0  1
 EGP  Var_08    CAU  CAS  NBL  CAT    57.14  30.0  1
 EGP  Var_09    NBM  CAV  CAT  NBL    57.73  30.0  1
 EGP  Var_10    NBM  CAU  CAS  NBL   -57.40  30.0  1
 EGP  Var_11    OBB  CAO  CAR  NBN    55.63  30.0  1
 EGP  Var_12    OBB  CAN  CAQ  NBN   -55.13  30.0  1
 EGP  Var_13    NBM  CAX  CBG  CAL  -126.37  30.0  2
 EGP  Var_14    CBG  CAX  NBM  CAU    64.31  30.0  1
 EGP  Var_15    NBN  C    CA   N    -178.44  30.0  1
 EGP  Var_16    CBK  N    CA   C      80.51  30.0  2
 EGP  Var_17    CAM  CAP  CBF  CAJ  -103.20  30.0  2
 EGP  Var_18    H3   CAA  NBL  CAS   -61.00  30.0  3
 EGP  Var_19    NAY  CAM  CAP  CBF  -177.65  30.0  2
 EGP  Var_20    CBC  NAY  CAM  CAP   150.09  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
 EGP  plan-1  CAD  0.020
 EGP  plan-1  CAE  0.020
 EGP  plan-1  CAG  0.020
 EGP  plan-1  CAH  0.020
 EGP  plan-1  CAJ  0.020
 EGP  plan-1  CAP  0.020
 EGP  plan-1  CBF  0.020
 EGP  plan-1  CBH  0.020
 EGP  plan-1  CBI  0.020
 EGP  plan-1  NBA  0.020
 EGP  plan-1  H7   0.020
 EGP  plan-1  H9   0.020
 EGP  plan-1  H10  0.020
 EGP  plan-1  H12  0.020
 EGP  plan-1  H39  0.020
 EGP  plan-1  H6   0.020
 EGP  plan-2  N    0.020
 EGP  plan-2  CA   0.020
 EGP  plan-2  CAF  0.020
 EGP  plan-2  CAI  0.020
 EGP  plan-2  CAK  0.020
 EGP  plan-2  CAL  0.020
 EGP  plan-2  CAX  0.020
 EGP  plan-2  CBE  0.020
 EGP  plan-2  CBG  0.020
 EGP  plan-2  CBJ  0.020
 EGP  plan-2  CBK  0.020
 EGP  plan-2  NAZ  0.020
 EGP  plan-2  H8   0.020
 EGP  plan-2  H11  0.020
 EGP  plan-2  H13  0.020
 EGP  plan-2  H14  0.020
 EGP  plan-3  CA   0.020
 EGP  plan-3  C    0.020
 EGP  plan-3  O    0.020
 EGP  plan-3  CAQ  0.020
 EGP  plan-3  CAR  0.020
 EGP  plan-3  NBN  0.020
 EGP  plan-4  CAM  0.020
 EGP  plan-4  CBE  0.020
 EGP  plan-4  NAY  0.020
 EGP  plan-4  NAZ  0.020
 EGP  plan-4  SAC  0.020
 EGP  plan-4  H37  0.020
 EGP  plan-4  H38  0.020
 EGP  plan-4  CBC  0.020

