# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:50:26 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 3,3'-[1H,3'H-5,5'-bibenzimidazole-2,2'-diylbis(benzene-4,1-diyloxy)]bis(N,N-dimethylpropan-1-amine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
#
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
 E97  E97  3,3'-[1H,3'H-5,5'-bibenzimidazole-2,2'-diylbis(benzene-4,1-diyloxy)]bis(N,N-dimethylpropan-1-amine)  ligand  84  44  .  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_E97
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
 E97  C1    C  CR16  0  -0.330  -2.8027  -0.6623   -2.1855
 E97  C2    C  CR56  0   0.144  -1.9325  -0.5130   -3.2647
 E97  C3    C  CR16  0  -0.322  -2.2582  -0.8545   -0.9309
 E97  C4    C  CR6   0   0.067  -0.8651  -0.8999   -0.7095
 E97  C5    C  CR16  0  -0.384   0.0076  -0.7537   -1.7840
 E97  C6    C  CR56  0   0.366  -0.5473  -0.5683   -3.0412
 E97  C7    C  CR6   0   0.077  -0.3371  -1.0957    0.6575
 E97  C8    C  CR16  0  -0.332   0.8355  -1.8549    0.8581
 E97  C9    C  CR16  0  -0.298   1.3824  -2.0582    2.1113
 E97  C10   C  CR56  0   0.328   0.7208  -1.4791    3.1859
 E97  C11   C  CR16  0  -0.416  -0.9848  -0.5298    1.7501
 E97  C12   C  CR56  0   0.184  -0.4530  -0.7263    3.0221
 E97  N13   N  NR15  0  -0.736   0.9602  -1.4598    4.5317
 E97  C14   C  CR5   0   0.484  -0.0289  -0.7258    5.1147
 E97  N15   N  N     0  -0.491  -0.8910  -0.2723    4.2390
 E97  N16   N  N     0  -0.486  -2.1867  -0.3083   -4.5951
 E97  C17   C  CR5   0   0.479  -1.0116  -0.2378   -5.1698
 E97  N18   N  NR15  0  -0.739   0.0079  -0.3888   -4.2784
 E97  C19   C  CR6   0  -0.009  -0.1026  -0.4793    6.5496
 E97  C20   C  CR16  0  -0.272  -1.2136   0.1877    7.0774
 E97  C21   C  CR16  0  -0.332  -1.3126   0.4455    8.4268
 E97  C22   C  CR6   0   0.390  -0.2955   0.0456    9.3005
 E97  C23   C  CR16  0  -0.289   0.9013  -0.8759    7.4277
 E97  C24   C  CR16  0  -0.367   0.8154  -0.6218    8.7884
 E97  C25   C  CR6   0  -0.009  -0.8004  -0.0198   -6.5955
 E97  C26   C  CR16  0  -0.271  -1.8845   0.3336   -7.4063
 E97  C27   C  CR16  0  -0.332  -1.7206   0.5500   -8.7567
 E97  C28   C  CR6   0   0.390  -0.4594   0.4160   -9.3473
 E97  C29   C  CR16  0  -0.367   0.6280   0.0582   -8.5523
 E97  C30   C  CR16  0  -0.290   0.4490  -0.1549   -7.1936
 E97  O31   O  O2    0  -0.469  -0.3907   0.6467  -10.6664
 E97  C32   C  CH2   0  -0.174   0.8570   0.4870  -11.3272
 E97  C33   C  CH2   0  -0.484   0.6591   0.7916  -12.7969
 E97  C34   C  CH2   0  -0.260   1.9606   0.5748  -13.5592
 E97  N35   N  NT    0  -0.407   1.8884   0.9859  -14.9484
 E97  O36   O  O2    0  -0.469  -0.4708   0.3442   10.5957
 E97  C37   C  CH2   0  -0.173   0.5528   0.0148   11.5247
 E97  C38   C  CH2   0  -0.483   0.1300   0.5151   12.8902
 E97  C39   C  CH2   0  -0.260   1.2225   0.2379   13.9154
 E97  N40   N  NT    0  -0.407   0.8475   0.5989   15.2694
 E97  C41   C  CH3   0  -0.520   1.7937   0.0604   16.2231
 E97  C42   C  CH3   0  -0.528   0.7071   2.0296   15.4407
 E97  C43   C  CH3   0  -0.519   3.2074   1.0303  -15.5426
 E97  C44   C  CH3   0  -0.525   1.0073   0.1453  -15.7313
 E97  H1    H  HCR6  0   0.254  -3.8756  -0.6376   -2.3267
 E97  H3    H  HCR6  0   0.250  -2.9263  -0.9927   -0.0906
 E97  H5    H  HCR6  0   0.263   1.0808  -0.7608   -1.6422
 E97  H8    H  HCR6  0   0.254   1.3168  -2.3149    0.0046
 E97  H9    H  HCR6  0   0.267   2.2784  -2.6507    2.2398
 E97  H11   H  HCR6  0   0.252  -1.8745   0.0741    1.6220
 E97  H13   H  HNR5  0   0.423   1.7311  -1.9114    4.9963
 E97  H18   H  HNR5  0   0.422   0.9941  -0.3437   -4.4772
 E97  H20   H  HCR6  0   0.258  -2.0085   0.5066    6.4167
 E97  H21   H  HCR6  0   0.268  -2.1795   0.9614    8.8198
 E97  H23   H  HCR6  0   0.250   1.7865  -1.3881    7.0724
 E97  H24   H  HCR6  0   0.286   1.6246  -0.9486    9.4262
 E97  H26   H  HCR6  0   0.258  -2.8671   0.4428   -6.9668
 E97  H27   H  HCR6  0   0.268  -2.5692   0.8259   -9.3701
 E97  H29   H  HCR6  0   0.287   1.6184  -0.0633   -8.9689
 E97  H30   H  HCR6  0   0.251   1.3189  -0.4413   -6.6157
 E97  H321  H  HCH2  0   0.227   1.6029   1.1631  -10.8946
 E97  H322  H  HCH2  0   0.226   1.2226  -0.5379  -11.1948
 E97  H331  H  HCH2  0   0.241  -0.1342   0.1515  -13.1896
 E97  H332  H  HCH2  0   0.237   0.3372   1.8283  -12.9232
 E97  H341  H  HCH2  0   0.230   2.7467   1.1658  -13.0796
 E97  H342  H  HCH2  0   0.191   2.2690  -0.4820  -13.4630
 E97  H371  H  HCH2  0   0.226   1.4971   0.4836   11.2249
 E97  H372  H  HCH2  0   0.227   0.7121  -1.0691   11.5448
 E97  H381  H  HCH2  0   0.237  -0.7928   0.0202   13.2030
 E97  H382  H  HCH2  0   0.240  -0.0762   1.5857   12.8237
 E97  H391  H  HCH2  0   0.190   2.1520   0.7488   13.6058
 E97  H392  H  HCH2  0   0.231   1.4448  -0.8333   13.9051
 E97  H411  H  HCH3  0   0.232   1.4860   0.3152   17.2382
 E97  H412  H  HCH3  0   0.232   1.8271  -1.0277   16.1474
 E97  H413  H  HCH3  0   0.190   2.8197   0.4365   16.0827
 E97  H421  H  HCH3  0   0.236  -0.0915   2.4249   14.8133
 E97  H422  H  HCH3  0   0.235   0.4443   2.2519   16.4754
 E97  H423  H  HCH3  0   0.190   1.6280   2.5856   15.2016
 E97  H431  H  HCH3  0   0.232   3.1423   1.4021  -16.5664
 E97  H432  H  HCH3  0   0.232   3.8512   1.7102  -14.9822
 E97  H433  H  HCH3  0   0.190   3.7059   0.0484  -15.5771
 E97  H441  H  HCH3  0   0.234   0.9904   0.4925  -16.7651
 E97  H442  H  HCH3  0   0.190   1.3160  -0.9123  -15.7382
 E97  H443  H  HCH3  0   0.236  -0.0160   0.1911  -15.3593

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
 E97  C1   C2    aromatic  1.394  0.020  1.394
 E97  C1   C3    aromatic  1.381  0.020  1.381
 E97  C1   H1    single    0.930  0.020  1.080
 E97  C2   C6    aromatic  1.404  0.020  1.404
 E97  C2   N16   aromatic  1.370  0.020  1.370
 E97  C3   C4    aromatic  1.411  0.020  1.411
 E97  C3   H3    single    0.930  0.020  1.080
 E97  C4   C5    aromatic  1.392  0.020  1.392
 E97  C4   C7    single    1.478  0.020  1.478
 E97  C5   C6    aromatic  1.387  0.020  1.387
 E97  C5   H5    single    0.930  0.020  1.080
 E97  C6   N18   aromatic  1.368  0.020  1.368
 E97  C7   C8    aromatic  1.411  0.020  1.411
 E97  C7   C11   aromatic  1.390  0.020  1.390
 E97  C8   C9    aromatic  1.382  0.020  1.382
 E97  C8   H8    single    0.930  0.020  1.080
 E97  C9   C10   aromatic  1.388  0.020  1.388
 E97  C9   H9    single    0.930  0.020  1.080
 E97  C10  C12   aromatic  1.404  0.020  1.404
 E97  C10  N13   aromatic  1.367  0.020  1.367
 E97  C11  C12   aromatic  1.393  0.020  1.393
 E97  C11  H11   single    0.930  0.020  1.080
 E97  C12  N15   aromatic  1.371  0.020  1.371
 E97  N13  C14   aromatic  1.363  0.020  1.363
 E97  N13  H13   single    0.860  0.020  1.020
 E97  C14  N15   aromatic  1.310  0.020  1.310
 E97  C14  C19   single    1.458  0.020  1.458
 E97  N16  C17   aromatic  1.310  0.020  1.310
 E97  C17  N18   aromatic  1.363  0.020  1.363
 E97  C17  C25   single    1.458  0.020  1.458
 E97  N18  H18   single    0.860  0.020  1.020
 E97  C19  C20   aromatic  1.399  0.020  1.399
 E97  C19  C23   aromatic  1.391  0.020  1.391
 E97  C20  C21   aromatic  1.377  0.020  1.377
 E97  C20  H20   single    0.930  0.020  1.080
 E97  C21  C22   aromatic  1.399  0.020  1.399
 E97  C21  H21   single    0.930  0.020  1.080
 E97  C22  C24   aromatic  1.394  0.020  1.394
 E97  C22  O36   single    1.341  0.020  1.341
 E97  C23  C24   aromatic  1.387  0.020  1.387
 E97  C23  H23   single    0.930  0.020  1.080
 E97  C24  H24   single    0.930  0.020  1.080
 E97  C25  C26   aromatic  1.399  0.020  1.399
 E97  C25  C30   aromatic  1.392  0.020  1.392
 E97  C26  C27   aromatic  1.377  0.020  1.377
 E97  C26  H26   single    0.930  0.020  1.080
 E97  C27  C28   aromatic  1.399  0.020  1.399
 E97  C27  H27   single    0.930  0.020  1.080
 E97  C28  C29   aromatic  1.394  0.020  1.394
 E97  C28  O31   single    1.341  0.020  1.341
 E97  C29  C30   aromatic  1.387  0.020  1.387
 E97  C29  H29   single    0.930  0.020  1.080
 E97  C30  H30   single    0.930  0.020  1.080
 E97  O31  C32   single    1.421  0.020  1.421
 E97  C32  C33   single    1.514  0.020  1.514
 E97  C32  H321  single    0.970  0.020  1.090
 E97  C32  H322  single    0.970  0.020  1.090
 E97  C33  C34   single    1.524  0.020  1.524
 E97  C33  H331  single    0.970  0.020  1.090
 E97  C33  H332  single    0.970  0.020  1.090
 E97  C34  N35   single    1.451  0.020  1.451
 E97  C34  H341  single    0.970  0.020  1.090
 E97  C34  H342  single    0.970  0.020  1.090
 E97  N35  C43   single    1.447  0.020  1.447
 E97  N35  C44   single    1.448  0.020  1.448
 E97  O36  C37   single    1.421  0.020  1.421
 E97  C37  C38   single    1.514  0.020  1.514
 E97  C37  H371  single    0.970  0.020  1.090
 E97  C37  H372  single    0.970  0.020  1.090
 E97  C38  C39   single    1.524  0.020  1.524
 E97  C38  H381  single    0.970  0.020  1.090
 E97  C38  H382  single    0.970  0.020  1.090
 E97  C39  N40   single    1.451  0.020  1.451
 E97  C39  H391  single    0.970  0.020  1.090
 E97  C39  H392  single    0.970  0.020  1.090
 E97  N40  C41   single    1.447  0.020  1.447
 E97  N40  C42   single    1.448  0.020  1.448
 E97  C41  H411  single    0.970  0.020  1.090
 E97  C41  H412  single    0.970  0.020  1.090
 E97  C41  H413  single    0.970  0.020  1.090
 E97  C42  H421  single    0.970  0.020  1.090
 E97  C42  H422  single    0.970  0.020  1.090
 E97  C42  H423  single    0.970  0.020  1.090
 E97  C43  H431  single    0.970  0.020  1.090
 E97  C43  H432  single    0.970  0.020  1.090
 E97  C43  H433  single    0.970  0.020  1.090
 E97  C44  H441  single    0.970  0.020  1.090
 E97  C44  H442  single    0.970  0.020  1.090
 E97  C44  H443  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
 E97  H1    C1   C3    120.83  3.000
 E97  H1    C1   C2    121.01  3.000
 E97  C3    C1   C2    118.16  3.000
 E97  N16   C2   C6    110.09  3.000
 E97  N16   C2   C1    130.68  3.000
 E97  C6    C2   C1    119.23  3.000
 E97  H3    C3   C4    118.91  3.000
 E97  H3    C3   C1    118.66  3.000
 E97  C4    C3   C1    122.42  3.000
 E97  C7    C4   C5    120.25  3.000
 E97  C7    C4   C3    120.12  3.000
 E97  C5    C4   C3    119.63  3.000
 E97  H5    C5   C6    121.09  3.000
 E97  H5    C5   C4    121.31  3.000
 E97  C6    C5   C4    117.58  3.000
 E97  N18   C6   C5    132.46  3.000
 E97  N18   C6   C2    104.56  3.000
 E97  C5    C6   C2    122.98  3.000
 E97  C11   C7   C8    119.62  3.000
 E97  C11   C7   C4    120.42  3.000
 E97  C8    C7   C4    119.96  3.000
 E97  H8    C8   C9    118.45  3.000
 E97  H8    C8   C7    119.08  3.000
 E97  C9    C8   C7    122.46  3.000
 E97  H9    C9   C10   122.08  3.000
 E97  H9    C9   C8    121.06  3.000
 E97  C10   C9   C8    116.86  3.000
 E97  N13   C10  C12   104.69  3.000
 E97  N13   C10  C9    133.19  3.000
 E97  C12   C10  C9    122.11  3.000
 E97  H11   C11  C12   120.03  3.000
 E97  H11   C11  C7    121.11  3.000
 E97  C12   C11  C7    118.84  3.000
 E97  N15   C12  C11   129.95  3.000
 E97  N15   C12  C10   109.95  3.000
 E97  C11   C12  C10   120.10  3.000
 E97  H13   N13  C14   126.86  3.000
 E97  H13   N13  C10   125.58  3.000
 E97  C14   N13  C10   107.56  3.000
 E97  C19   C14  N15   124.49  3.000
 E97  C19   C14  N13   123.29  3.000
 E97  N15   C14  N13   112.23  3.000
 E97  C14   N15  C12   105.57  3.000
 E97  C17   N16  C2    105.53  3.000
 E97  C25   C17  N18   123.23  3.000
 E97  C25   C17  N16   124.55  3.000
 E97  N18   C17  N16   112.22  3.000
 E97  H18   N18  C17   126.77  3.000
 E97  H18   N18  C6    125.59  3.000
 E97  C17   N18  C6    107.60  3.000
 E97  C23   C19  C20   118.07  3.000
 E97  C23   C19  C14   122.45  3.000
 E97  C20   C19  C14   119.48  3.000
 E97  H20   C20  C21   119.36  3.000
 E97  H20   C20  C19   119.58  3.000
 E97  C21   C20  C19   121.06  3.000
 E97  H21   C21  C22   119.44  3.000
 E97  H21   C21  C20   120.16  3.000
 E97  C22   C21  C20   120.40  3.000
 E97  O36   C22  C24   124.46  3.000
 E97  O36   C22  C21   116.40  3.000
 E97  C24   C22  C21   119.14  3.000
 E97  H23   C23  C24   117.34  3.000
 E97  H23   C23  C19   121.17  3.000
 E97  C24   C23  C19   121.49  3.000
 E97  H24   C24  C23   118.50  3.000
 E97  H24   C24  C22   121.65  3.000
 E97  C23   C24  C22   119.84  3.000
 E97  C30   C25  C26   118.10  3.000
 E97  C30   C25  C17   122.41  3.000
 E97  C26   C25  C17   119.49  3.000
 E97  H26   C26  C27   119.37  3.000
 E97  H26   C26  C25   119.59  3.000
 E97  C27   C26  C25   121.04  3.000
 E97  H27   C27  C28   119.46  3.000
 E97  H27   C27  C26   120.14  3.000
 E97  C28   C27  C26   120.40  3.000
 E97  O31   C28  C29   124.43  3.000
 E97  O31   C28  C27   116.42  3.000
 E97  C29   C28  C27   119.15  3.000
 E97  H29   C29  C30   118.58  3.000
 E97  H29   C29  C28   121.58  3.000
 E97  C30   C29  C28   119.84  3.000
 E97  H30   C30  C29   117.37  3.000
 E97  H30   C30  C25   121.16  3.000
 E97  C29   C30  C25   121.46  3.000
 E97  C32   O31  C28   118.89  3.000
 E97  H322  C32  H321  107.58  3.000
 E97  H322  C32  C33   110.43  3.000
 E97  H321  C32  C33   110.38  3.000
 E97  H322  C32  O31   109.98  3.000
 E97  H321  C32  O31   110.17  3.000
 E97  C33   C32  O31   108.31  3.000
 E97  H332  C33  H331  107.48  3.000
 E97  H332  C33  C34   109.19  3.000
 E97  H331  C33  C34   110.92  3.000
 E97  H332  C33  C32   109.97  3.000
 E97  H331  C33  C32   109.03  3.000
 E97  C34   C33  C32   110.21  3.000
 E97  H342  C34  H341  106.14  3.000
 E97  H342  C34  N35   111.61  3.000
 E97  H341  C34  N35   107.60  3.000
 E97  H342  C34  C33   109.32  3.000
 E97  H341  C34  C33   108.51  3.000
 E97  N35   C34  C33   113.35  3.000
 E97  C44   N35  C43   110.52  3.000
 E97  C44   N35  C34   112.56  3.000
 E97  C43   N35  C34   110.89  3.000
 E97  C37   O36  C22   119.06  3.000
 E97  H372  C37  H371  107.63  3.000
 E97  H372  C37  C38   110.53  3.000
 E97  H371  C37  C38   110.23  3.000
 E97  H372  C37  O36   110.24  3.000
 E97  H371  C37  O36   110.05  3.000
 E97  C38   C37  O36   108.16  3.000
 E97  H382  C38  H381  107.57  3.000
 E97  H382  C38  C39   110.77  3.000
 E97  H381  C38  C39   109.29  3.000
 E97  H382  C38  C37   108.76  3.000
 E97  H381  C38  C37   110.13  3.000
 E97  C39   C38  C37   110.27  3.000
 E97  H392  C39  H391  106.21  3.000
 E97  H392  C39  N40   107.76  3.000
 E97  H391  C39  N40   111.34  3.000
 E97  H392  C39  C38   108.51  3.000
 E97  H391  C39  C38   109.30  3.000
 E97  N40   C39  C38   113.42  3.000
 E97  C42   N40  C41   110.68  3.000
 E97  C42   N40  C39   112.43  3.000
 E97  C41   N40  C39   110.70  3.000
 E97  H413  C41  H412  107.65  3.000
 E97  H413  C41  H411  107.55  3.000
 E97  H412  C41  H411  107.82  3.000
 E97  H413  C41  N40   113.44  3.000
 E97  H412  C41  N40   110.20  3.000
 E97  H411  C41  N40   109.99  3.000
 E97  H423  C42  H422  107.72  3.000
 E97  H423  C42  H421  107.73  3.000
 E97  H422  C42  H421  107.20  3.000
 E97  H423  C42  N40   113.07  3.000
 E97  H422  C42  N40   109.70  3.000
 E97  H421  C42  N40   111.18  3.000
 E97  H433  C43  H432  107.72  3.000
 E97  H433  C43  H431  107.53  3.000
 E97  H432  C43  H431  107.74  3.000
 E97  H433  C43  N35   113.45  3.000
 E97  H432  C43  N35   110.24  3.000
 E97  H431  C43  N35   109.96  3.000
 E97  H443  C44  H442  107.79  3.000
 E97  H443  C44  H441  107.20  3.000
 E97  H442  C44  H441  107.69  3.000
 E97  H443  C44  N35   111.26  3.000
 E97  H442  C44  N35   112.97  3.000
 E97  H441  C44  N35   109.70  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
 E97  CONST_01  C5    C6   C2   C1      0.00   0.0  0
 E97  CONST_02  N18   C6   C2   C1    180.00   0.0  0
 E97  CONST_03  C17   N16  C2   C1    180.00   0.0  0
 E97  CONST_04  C5    C4   C3   C1      0.00   0.0  0
 E97  CONST_05  C7    C4   C3   C1    180.00   0.0  0
 E97  CONST_06  C4    C3   C1   C2      0.00   0.0  0
 E97  CONST_07  C4    C5   C6   C2      0.00   0.0  0
 E97  CONST_08  C17   N18  C6   C2      0.00   0.0  0
 E97  CONST_09  N18   C17  N16  C2      0.00   0.0  0
 E97  CONST_10  C25   C17  N16  C2    180.00   0.0  0
 E97  CONST_11  C6    C2   C1   C3      0.00   0.0  0
 E97  CONST_12  N16   C2   C1   C3    180.00   0.0  0
 E97  CONST_13  C6    C5   C4   C3      0.00   0.0  0
 E97  CONST_16  N18   C6   C5   C4    180.00   0.0  0
 E97  CONST_17  C9    C8   C7   C4    180.00   0.0  0
 E97  CONST_18  C12   C11  C7   C4    180.00   0.0  0
 E97  CONST_21  N16   C2   C6   C5    180.00   0.0  0
 E97  CONST_22  C17   N18  C6   C5    180.00   0.0  0
 E97  CONST_23  C17   N16  C2   C6      0.00   0.0  0
 E97  CONST_24  C7    C4   C5   C6    180.00   0.0  0
 E97  CONST_25  N16   C17  N18  C6      0.00   0.0  0
 E97  CONST_26  C25   C17  N18  C6    180.00   0.0  0
 E97  CONST_27  C10   C9   C8   C7      0.00   0.0  0
 E97  CONST_28  C10   C12  C11  C7      0.00   0.0  0
 E97  CONST_29  N15   C12  C11  C7    180.00   0.0  0
 E97  CONST_30  C12   C11  C7   C8      0.00   0.0  0
 E97  CONST_31  C12   C10  C9   C8      0.00   0.0  0
 E97  CONST_32  N13   C10  C9   C8    180.00   0.0  0
 E97  CONST_33  C11   C7   C8   C9      0.00   0.0  0
 E97  CONST_34  C11   C12  C10  C9      0.00   0.0  0
 E97  CONST_35  N15   C12  C10  C9    180.00   0.0  0
 E97  CONST_36  C14   N13  C10  C9    180.00   0.0  0
 E97  CONST_37  C14   N15  C12  C10     0.00   0.0  0
 E97  CONST_38  N15   C14  N13  C10     0.00   0.0  0
 E97  CONST_39  C19   C14  N13  C10   180.00   0.0  0
 E97  CONST_40  N13   C10  C12  C11   180.00   0.0  0
 E97  CONST_41  C14   N15  C12  C11   180.00   0.0  0
 E97  CONST_42  C14   N13  C10  C12     0.00   0.0  0
 E97  CONST_43  N13   C14  N15  C12     0.00   0.0  0
 E97  CONST_44  C19   C14  N15  C12   180.00   0.0  0
 E97  CONST_45  N15   C12  C10  N13     0.00   0.0  0
 E97  CONST_46  C20   C19  C14  N13   180.00   0.0  0
 E97  CONST_47  C23   C19  C14  N13     0.00   0.0  0
 E97  CONST_48  C21   C20  C19  C14   180.00   0.0  0
 E97  CONST_49  C24   C23  C19  C14   180.00   0.0  0
 E97  CONST_50  C20   C19  C14  N15     0.00   0.0  0
 E97  CONST_51  C23   C19  C14  N15   180.00   0.0  0
 E97  CONST_52  N18   C6   C2   N16     0.00   0.0  0
 E97  CONST_53  C26   C25  C17  N16     0.00   0.0  0
 E97  CONST_54  C30   C25  C17  N16   180.00   0.0  0
 E97  CONST_55  C27   C26  C25  C17   180.00   0.0  0
 E97  CONST_56  C29   C30  C25  C17   180.00   0.0  0
 E97  CONST_57  C26   C25  C17  N18   180.00   0.0  0
 E97  CONST_58  C30   C25  C17  N18     0.00   0.0  0
 E97  CONST_59  C22   C21  C20  C19     0.00   0.0  0
 E97  CONST_60  C22   C24  C23  C19     0.00   0.0  0
 E97  CONST_61  C24   C23  C19  C20     0.00   0.0  0
 E97  CONST_62  C24   C22  C21  C20     0.00   0.0  0
 E97  CONST_63  C23   C19  C20  C21     0.00   0.0  0
 E97  CONST_64  C23   C24  C22  C21     0.00   0.0  0
 E97  CONST_65  C28   C27  C26  C25     0.00   0.0  0
 E97  CONST_66  C28   C29  C30  C25     0.00   0.0  0
 E97  CONST_67  C29   C30  C25  C26     0.00   0.0  0
 E97  CONST_68  C29   C28  C27  C26     0.00   0.0  0
 E97  CONST_69  C30   C25  C26  C27     0.00   0.0  0
 E97  CONST_70  C30   C29  C28  C27     0.00   0.0  0
 E97  CONST_71  O36   C22  C21  C20   180.00   0.0  0
 E97  CONST_72  O36   C22  C24  C23   180.00   0.0  0
 E97  CONST_73  O31   C28  C27  C26   180.00   0.0  0
 E97  CONST_74  O31   C28  C29  C30   180.00   0.0  0
 E97  CONST_75  H3    C3   C1   C2    180.00   0.0  0
 E97  CONST_76  H5    C5   C6   C2    180.00   0.0  0
 E97  CONST_77  H18   N18  C6   C2    180.00   0.0  0
 E97  CONST_78  H1    C1   C3   C4    180.00   0.0  0
 E97  CONST_79  H8    C8   C7   C4      0.00   0.0  0
 E97  CONST_80  H11   C11  C7   C4      0.00   0.0  0
 E97  CONST_81  H9    C9   C8   C7    180.00   0.0  0
 E97  CONST_82  H13   N13  C10  C9      0.00   0.0  0
 E97  CONST_83  H20   C20  C19  C14     0.00   0.0  0
 E97  CONST_84  H23   C23  C19  C14     0.00   0.0  0
 E97  CONST_85  H26   C26  C25  C17     0.00   0.0  0
 E97  CONST_86  H30   C30  C25  C17     0.00   0.0  0
 E97  CONST_87  H21   C21  C20  C19   180.00   0.0  0
 E97  CONST_88  H24   C24  C23  C19   180.00   0.0  0
 E97  CONST_89  H27   C27  C26  C25   180.00   0.0  0
 E97  CONST_90  H29   C29  C30  C25   180.00   0.0  0
 E97  Var_01    C38   C37  O36  C22   177.40  30.0  3
 E97  Var_02    C33   C32  O31  C28   179.44  30.0  3
 E97  Var_03    C34   C33  C32  O31  -177.56  30.0  3
 E97  Var_04    N35   C34  C33  C32  -173.67  30.0  3
 E97  Var_05    C43   N35  C34  C33   167.70  30.0  3
 E97  Var_06    C39   C38  C37  O36  -177.64  30.0  3
 E97  Var_07    N40   C39  C38  C37  -175.61  30.0  3
 E97  Var_08    C41   N40  C39  C38   167.91  30.0  3
 E97  Var_09    H431  C43  N35  C34  -176.38  30.0  3
 E97  Var_10    H441  C44  N35  C34  -179.80  30.0  3
 E97  Var_11    H411  C41  N40  C39  -178.44  30.0  3
 E97  Var_12    H421  C42  N40  C39    62.68  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
 E97  plan-1  C14  0.020
 E97  plan-1  C19  0.020
 E97  plan-1  C20  0.020
 E97  plan-1  C21  0.020
 E97  plan-1  C22  0.020
 E97  plan-1  C23  0.020
 E97  plan-1  C24  0.020
 E97  plan-1  O36  0.020
 E97  plan-1  H20  0.020
 E97  plan-1  H21  0.020
 E97  plan-1  H23  0.020
 E97  plan-1  H24  0.020
 E97  plan-2  C17  0.020
 E97  plan-2  C25  0.020
 E97  plan-2  C26  0.020
 E97  plan-2  C27  0.020
 E97  plan-2  C28  0.020
 E97  plan-2  C29  0.020
 E97  plan-2  C30  0.020
 E97  plan-2  O31  0.020
 E97  plan-2  H26  0.020
 E97  plan-2  H27  0.020
 E97  plan-2  H29  0.020
 E97  plan-2  H30  0.020
 E97  plan-3  C1   0.020
 E97  plan-3  C2   0.020
 E97  plan-3  C3   0.020
 E97  plan-3  C4   0.020
 E97  plan-3  C5   0.020
 E97  plan-3  C6   0.020
 E97  plan-3  C7   0.020
 E97  plan-3  N16  0.020
 E97  plan-3  C17  0.020
 E97  plan-3  N18  0.020
 E97  plan-3  C25  0.020
 E97  plan-3  H1   0.020
 E97  plan-3  H3   0.020
 E97  plan-3  H5   0.020
 E97  plan-3  H18  0.020
 E97  plan-4  C4   0.020
 E97  plan-4  C7   0.020
 E97  plan-4  C8   0.020
 E97  plan-4  C9   0.020
 E97  plan-4  C10  0.020
 E97  plan-4  C11  0.020
 E97  plan-4  C12  0.020
 E97  plan-4  N13  0.020
 E97  plan-4  C14  0.020
 E97  plan-4  N15  0.020
 E97  plan-4  C19  0.020
 E97  plan-4  H8   0.020
 E97  plan-4  H9   0.020
 E97  plan-4  H11  0.020
 E97  plan-4  H13  0.020

