# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 12:00:11 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1coc(CN(Cc2ccc3OCOc3c2)C(=O)c4coc(CN(Cc5ccc6OCOc6c5)C(=O)c7coc(CCl)n7)n4)n1
#
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
 BZ4  BZ4  N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[(2H-1,3-benzodioxol-5-yl)methyl][2-(chloromethyl)-1,3-oxazole-4-carbonyl]amino}methyl)-N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]-1,3-oxazole-4-carboxamide  ligand  73  48  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZ4
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
 BZ4  C1    C   CR6   0   0.111   3.2273  -2.7876   0.0372
 BZ4  C2    C   CR16  0  -0.383   3.0363  -3.7063   1.0857
 BZ4  N3    N   NH2   0  -0.811   1.2566   2.6888  -4.3385
 BZ4  C4    C   CR56  0   0.289   2.4879  -5.3699  -0.5778
 BZ4  N5    N   NT    0  -0.454  -1.9567   2.5651   1.6742
 BZ4  C6    C   CR16  0  -0.323   3.0413  -3.1846  -1.2790
 BZ4  C8    C   CH2   0  -0.428   3.5972  -1.3622   0.3594
 BZ4  C9    C   CH2   0  -0.480   1.4315  -0.2820   0.0177
 BZ4  C10   C   C     0   0.527   2.4300  -0.4532   2.2918
 BZ4  C11   C   CR5   0   0.020   1.3142   0.3043   2.8994
 BZ4  C12   C   CR5   0   0.532   1.6576   1.0200  -0.6685
 BZ4  C13   C   CR5   0   0.004   1.7430   2.6425  -2.0196
 BZ4  C14   C   CR15  0   0.017   2.1358   3.1041  -0.8117
 BZ4  C15   C   C     0   0.445   1.6666   3.4025  -3.2805
 BZ4  C16   C   CR15  0   0.006   1.1076   0.3958   4.2350
 BZ4  C17   C   CR5   0   0.527  -0.3947   1.5130   3.1922
 BZ4  C18   C   CH2   0  -0.439  -1.5945   2.3896   3.0607
 BZ4  C19   C   C     0   0.549  -1.2025   3.4330   0.9617
 BZ4  C20   C   CH2   0  -0.441  -3.0817   1.7618   1.2002
 BZ4  C21   C   CR56  0   0.300  -2.0785  -2.3823   1.1426
 BZ4  C22   C   CR16  0  -0.333  -2.7311  -1.8905   2.2442
 BZ4  C23   C   CR16  0  -0.319  -3.0743  -0.5327   2.2172
 BZ4  C24   C   CR6   0   0.115  -2.7649   0.2871   1.1406
 BZ4  C25   C   CR16  0  -0.388  -2.1146  -0.2458   0.0156
 BZ4  C26   C   CR56  0   0.301  -1.7951  -1.5778   0.0490
 BZ4  C27   C   CR5   0   0.019  -1.3940   3.6028  -0.4964
 BZ4  C28   C   CR5   0   0.532  -1.8062   3.2909  -2.5478
 BZ4  C29   C   CR15  0   0.016  -0.9537   4.6907  -1.1750
 BZ4  C3    C   CR56  0   0.313   2.6692  -4.9811   0.7431
 BZ4  C30   C   CH2   0  -0.579  -2.2340   2.7827  -3.8645
 BZ4  C31   C   CH2   0   0.058  -0.8311  -3.5430  -0.2657
 BZ4  C5    C   CR16  0  -0.335   2.6657  -4.4930  -1.6162
 BZ4  C7    C   CH2   0   0.069   2.2404  -7.1617   0.7121
 BZ4  N1    N   NT    0  -0.456   2.4769  -0.6354   0.9506
 BZ4  N2    N   N     0  -0.436   1.4454   1.3007  -1.9051
 BZ4  N4    N   N     0  -0.426   0.3366   1.0346   2.2580
 BZ4  N6    N   N     0  -0.430  -1.9358   2.7205  -1.4040
 BZ4  O1    O   O     0  -0.483   2.1100  -6.6695  -0.6155
 BZ4  O10   O   O     0  -0.485  -1.1818  -2.3258  -0.9063
 BZ4  O2    O   O     0  -0.484   2.4101  -6.0318   1.5577
 BZ4  O3    O   O     0  -0.490   3.2919  -0.8965   3.0406
 BZ4  O4    O   O     0  -0.380   2.0859   2.0709   0.0470
 BZ4  O5    O   O     0  -0.476   1.9580   4.5897  -3.3163
 BZ4  O6    O   O     0  -0.400   0.0175   1.1651   4.4229
 BZ4  O7    O   O     0  -0.481  -0.3477   4.1258   1.4973
 BZ4  O8    O   O     0  -0.382  -1.2262   4.4985  -2.4750
 BZ4  O9    O   O     0  -0.482  -1.6441  -3.6438   0.8947
 BZ4  CL1   CL  CL    0  -0.133  -3.6513   3.7151  -4.4629
 BZ4  H2    H   HCR6  0   0.274   3.1784  -3.4170   2.1185
 BZ4  H322  H   HNH2  0   0.412   1.1057   1.6960  -4.2670
 BZ4  H321  H   HNH2  0   0.410   1.2458   3.1019  -5.2569
 BZ4  H6    H   HCR6  0   0.262   3.1936  -2.4677  -2.0767
 BZ4  H81   H   HCH2  0   0.288   4.4441  -1.3217   1.0405
 BZ4  H82   H   HCH2  0   0.280   3.8933  -0.8401  -0.5532
 BZ4  H92   H   HCH2  0   0.327   0.4650  -0.2510   0.5120
 BZ4  H91   H   HCH2  0   0.302   1.3647  -1.0522  -0.7519
 BZ4  H14   H   HCR5  0   0.312   2.4641   4.0586  -0.4379
 BZ4  H16   H   HCR5  0   0.314   1.6022   0.0016   5.1064
 BZ4  H181  H   HCH2  0   0.308  -1.3988   3.3514   3.5391
 BZ4  H182  H   HCH2  0   0.300  -2.4351   1.9466   3.5976
 BZ4  H202  H   HCH2  0   0.285  -3.9096   1.9250   1.8944
 BZ4  H201  H   HCH2  0   0.294  -3.4057   2.1292   0.2325
 BZ4  H23   H   HCR6  0   0.257  -3.5938  -0.1170   3.0722
 BZ4  H25   H   HCR6  0   0.295  -1.8780   0.3785  -0.8358
 BZ4  H29   H   HCR5  0   0.320  -0.4736   5.6109  -0.8893
 BZ4  H301  H   HCH2  0   0.317  -1.4471   2.8756  -4.6093
 BZ4  H302  H   HCH2  0   0.325  -2.5281   1.7415  -3.7725
 BZ4  H312  H   HCH2  0   0.254  -1.0263  -4.3835  -0.9302
 BZ4  H311  H   HCH2  0   0.220   0.2282  -3.5182   0.0233
 BZ4  H5    H   HCR6  0   0.276   2.5195  -4.7878  -2.6463
 BZ4  H72   H   HCH2  0   0.247   1.3379  -7.7031   0.9955
 BZ4  H71   H   HCH2  0   0.235   3.1173  -7.8135   0.7823
 BZ4  H22   H   HCR6  0   0.274  -2.9728  -2.5145   3.0937

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
 BZ4  O6   C16   aromatic  1.347  0.020  1.347
 BZ4  O6   C17   aromatic  1.344  0.020  1.344
 BZ4  C16  C11   aromatic  1.355  0.020  1.355
 BZ4  CL1  C30   single    1.799  0.020  1.799
 BZ4  C18  C17   single    1.492  0.020  1.492
 BZ4  C18  N5    single    1.444  0.020  1.444
 BZ4  C17  N4    aromatic  1.279  0.020  1.279
 BZ4  C11  N4    aromatic  1.379  0.020  1.379
 BZ4  C11  C10   single    1.479  0.020  1.479
 BZ4  O8   C29   aromatic  1.342  0.020  1.342
 BZ4  O8   C28   aromatic  1.342  0.020  1.342
 BZ4  O3   C10   double    1.225  0.020  1.225
 BZ4  C29  C27   aromatic  1.356  0.020  1.356
 BZ4  N5   C20   single    1.461  0.020  1.461
 BZ4  N5   C19   single    1.353  0.020  1.353
 BZ4  C28  C30   single    1.475  0.020  1.475
 BZ4  C28  N6    aromatic  1.285  0.020  1.285
 BZ4  C27  N6    aromatic  1.377  0.020  1.377
 BZ4  C27  C19   single    1.480  0.020  1.480
 BZ4  C10  N1    single    1.354  0.020  1.354
 BZ4  C20  C24   single    1.510  0.020  1.510
 BZ4  C19  O7    double    1.224  0.020  1.224
 BZ4  C23  C24   aromatic  1.388  0.020  1.388
 BZ4  C23  C22   aromatic  1.401  0.020  1.401
 BZ4  C7   O2    single    1.422  0.020  1.422
 BZ4  C7   O1    single    1.422  0.020  1.422
 BZ4  O2   C3    single    1.354  0.020  1.354
 BZ4  C24  C25   aromatic  1.404  0.020  1.404
 BZ4  N1   C9    single    1.445  0.020  1.445
 BZ4  N1   C8    single    1.460  0.020  1.460
 BZ4  C2   C3    aromatic  1.370  0.020  1.370
 BZ4  C2   C1    aromatic  1.407  0.020  1.407
 BZ4  C3   C4    aromatic  1.389  0.020  1.389
 BZ4  C22  C21   aromatic  1.372  0.020  1.372
 BZ4  C9   C12   single    1.489  0.020  1.489
 BZ4  O1   C4    single    1.354  0.020  1.354
 BZ4  C4   C5    aromatic  1.371  0.020  1.371
 BZ4  C1   C8    single    1.507  0.020  1.507
 BZ4  C1   C6    aromatic  1.387  0.020  1.387
 BZ4  C25  C26   aromatic  1.370  0.020  1.370
 BZ4  C12  N2    aromatic  1.286  0.020  1.286
 BZ4  C12  O4    aromatic  1.342  0.020  1.342
 BZ4  C5   C6    aromatic  1.402  0.020  1.402
 BZ4  N2   C13   aromatic  1.379  0.020  1.379
 BZ4  N3   C15   single    1.340  0.020  1.340
 BZ4  O4   C14   aromatic  1.344  0.020  1.344
 BZ4  C21  C26   aromatic  1.387  0.020  1.387
 BZ4  C21  O9    single    1.357  0.020  1.357
 BZ4  C13  C14   aromatic  1.351  0.020  1.351
 BZ4  C13  C15   single    1.474  0.020  1.474
 BZ4  C26  O10   single    1.360  0.020  1.360
 BZ4  C15  O5    double    1.223  0.020  1.223
 BZ4  O9   C31   single    1.420  0.020  1.420
 BZ4  O10  C31   single    1.420  0.020  1.420
 BZ4  C2   H2    single    0.930  0.020  1.080
 BZ4  N3   H322  single    0.860  0.020  1.020
 BZ4  N3   H321  single    0.860  0.020  1.020
 BZ4  C6   H6    single    0.930  0.020  1.080
 BZ4  C8   H81   single    0.970  0.020  1.090
 BZ4  C8   H82   single    0.970  0.020  1.090
 BZ4  C9   H92   single    0.970  0.020  1.090
 BZ4  C9   H91   single    0.970  0.020  1.090
 BZ4  C14  H14   single    0.930  0.020  1.080
 BZ4  C16  H16   single    0.930  0.020  1.080
 BZ4  C18  H181  single    0.970  0.020  1.090
 BZ4  C18  H182  single    0.970  0.020  1.090
 BZ4  C20  H202  single    0.970  0.020  1.090
 BZ4  C20  H201  single    0.970  0.020  1.090
 BZ4  C22  H22   single    0.930  0.020  1.080
 BZ4  C23  H23   single    0.930  0.020  1.080
 BZ4  C25  H25   single    0.930  0.020  1.080
 BZ4  C29  H29   single    0.930  0.020  1.080
 BZ4  C30  H301  single    0.970  0.020  1.090
 BZ4  C30  H302  single    0.970  0.020  1.090
 BZ4  C31  H312  single    0.970  0.020  1.090
 BZ4  C31  H311  single    0.970  0.020  1.090
 BZ4  C5   H5    single    0.930  0.020  1.080
 BZ4  C7   H72   single    0.970  0.020  1.090
 BZ4  C7   H71   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
 BZ4  C8    C1   C6    120.41  3.000
 BZ4  C6    C1   C2    120.13  3.000
 BZ4  C8    C1   C2    119.44  3.000
 BZ4  H2    C2   C3    121.51  3.000
 BZ4  H2    C2   C1    121.26  3.000
 BZ4  C3    C2   C1    117.23  3.000
 BZ4  H321  N3   H322  117.88  3.000
 BZ4  H321  N3   C15   120.31  3.000
 BZ4  H322  N3   C15   120.99  3.000
 BZ4  O1    C4   C5    128.99  3.000
 BZ4  C5    C4   C3    121.63  3.000
 BZ4  O1    C4   C3    109.37  3.000
 BZ4  C20   N5   C19   127.67  3.000
 BZ4  C19   N5   C18   116.36  3.000
 BZ4  C20   N5   C18   115.96  3.000
 BZ4  H6    C6   C5    118.55  3.000
 BZ4  H6    C6   C1    119.37  3.000
 BZ4  C5    C6   C1    122.08  3.000
 BZ4  H82   C8   H81   107.12  3.000
 BZ4  H82   C8   N1    107.96  3.000
 BZ4  H81   C8   N1    108.98  3.000
 BZ4  H82   C8   C1    109.87  3.000
 BZ4  H81   C8   C1    111.11  3.000
 BZ4  N1    C8   C1    111.65  3.000
 BZ4  H91   C9   H92   106.66  3.000
 BZ4  H91   C9   N1    109.10  3.000
 BZ4  H92   C9   N1    110.92  3.000
 BZ4  H91   C9   C12   107.55  3.000
 BZ4  H92   C9   C12   108.65  3.000
 BZ4  N1    C9   C12   113.67  3.000
 BZ4  O3    C10  N1    122.17  3.000
 BZ4  N1    C10  C11   120.12  3.000
 BZ4  O3    C10  C11   117.71  3.000
 BZ4  N4    C11  C16   108.35  3.000
 BZ4  N4    C11  C10   127.96  3.000
 BZ4  C16   C11  C10   123.69  3.000
 BZ4  O4    C12  N2    113.25  3.000
 BZ4  O4    C12  C9    119.18  3.000
 BZ4  N2    C12  C9    127.52  3.000
 BZ4  N2    C13  C15   124.15  3.000
 BZ4  C15   C13  C14   127.12  3.000
 BZ4  N2    C13  C14   108.71  3.000
 BZ4  H14   C14  O4    118.11  3.000
 BZ4  H14   C14  C13   134.57  3.000
 BZ4  O4    C14  C13   107.32  3.000
 BZ4  O5    C15  C13   120.87  3.000
 BZ4  O5    C15  N3    124.52  3.000
 BZ4  C13   C15  N3    114.61  3.000
 BZ4  H16   C16  O6    117.89  3.000
 BZ4  H16   C16  C11   134.68  3.000
 BZ4  O6    C16  C11   107.43  3.000
 BZ4  O6    C17  N4    113.37  3.000
 BZ4  N4    C17  C18   127.97  3.000
 BZ4  O6    C17  C18   118.66  3.000
 BZ4  H182  C18  H181  106.26  3.000
 BZ4  H182  C18  C17   109.73  3.000
 BZ4  H181  C18  C17   109.56  3.000
 BZ4  H182  C18  N5    109.18  3.000
 BZ4  H181  C18  N5    111.02  3.000
 BZ4  C17   C18  N5    110.97  3.000
 BZ4  O7    C19  C27   117.16  3.000
 BZ4  O7    C19  N5    121.48  3.000
 BZ4  C27   C19  N5    121.35  3.000
 BZ4  H201  C20  H202  106.85  3.000
 BZ4  H201  C20  C24   111.00  3.000
 BZ4  H202  C20  C24   109.27  3.000
 BZ4  H201  C20  N5    109.46  3.000
 BZ4  H202  C20  N5    107.17  3.000
 BZ4  C24   C20  N5    112.85  3.000
 BZ4  O9    C21  C26   109.26  3.000
 BZ4  O9    C21  C22   129.22  3.000
 BZ4  C26   C21  C22   121.50  3.000
 BZ4  H22   C22  C23   121.31  3.000
 BZ4  H22   C22  C21   122.03  3.000
 BZ4  C23   C22  C21   116.66  3.000
 BZ4  H23   C23  C24   119.50  3.000
 BZ4  H23   C23  C22   118.31  3.000
 BZ4  C24   C23  C22   122.19  3.000
 BZ4  C25   C24  C23   120.03  3.000
 BZ4  C25   C24  C20   119.97  3.000
 BZ4  C23   C24  C20   119.97  3.000
 BZ4  H25   C25  C26   121.94  3.000
 BZ4  H25   C25  C24   120.84  3.000
 BZ4  C26   C25  C24   117.21  3.000
 BZ4  O10   C26  C25   128.53  3.000
 BZ4  O10   C26  C21   109.09  3.000
 BZ4  C25   C26  C21   122.38  3.000
 BZ4  N6    C27  C29   108.18  3.000
 BZ4  N6    C27  C19   128.80  3.000
 BZ4  C29   C27  C19   122.89  3.000
 BZ4  O8    C28  N6    113.26  3.000
 BZ4  N6    C28  C30   127.78  3.000
 BZ4  O8    C28  C30   118.95  3.000
 BZ4  H29   C29  O8    118.04  3.000
 BZ4  H29   C29  C27   134.26  3.000
 BZ4  O8    C29  C27   107.70  3.000
 BZ4  O2    C3   C4    109.26  3.000
 BZ4  C4    C3   C2    122.23  3.000
 BZ4  O2    C3   C2    128.50  3.000
 BZ4  H302  C30  H301  109.63  3.000
 BZ4  H302  C30  CL1   108.17  3.000
 BZ4  H301  C30  CL1   107.34  3.000
 BZ4  H302  C30  C28   109.47  3.000
 BZ4  H301  C30  C28   111.85  3.000
 BZ4  CL1   C30  C28   110.30  3.000
 BZ4  H311  C31  H312  110.54  3.000
 BZ4  H311  C31  O9    109.80  3.000
 BZ4  H312  C31  O9    109.94  3.000
 BZ4  H311  C31  O10   109.73  3.000
 BZ4  H312  C31  O10   110.00  3.000
 BZ4  O9    C31  O10   106.74  3.000
 BZ4  H5    C5   C6    121.30  3.000
 BZ4  H5    C5   C4    121.99  3.000
 BZ4  C6    C5   C4    116.71  3.000
 BZ4  H71   C7   H72   110.54  3.000
 BZ4  H71   C7   O2    109.84  3.000
 BZ4  H72   C7   O2    109.82  3.000
 BZ4  H71   C7   O1    109.84  3.000
 BZ4  H72   C7   O1    109.80  3.000
 BZ4  O2    C7   O1    106.93  3.000
 BZ4  C10   N1   C9    125.55  3.000
 BZ4  C9    N1   C8    114.53  3.000
 BZ4  C10   N1   C8    119.63  3.000
 BZ4  C13   N2   C12   104.87  3.000
 BZ4  C17   N4   C11   105.29  3.000
 BZ4  C28   N6   C27   105.23  3.000
 BZ4  C7    O1   C4    106.30  3.000
 BZ4  C31   O10  C26   105.43  3.000
 BZ4  C7    O2   C3    106.36  3.000
 BZ4  C14   O4   C12   105.85  3.000
 BZ4  C17   O6   C16   105.56  3.000
 BZ4  C29   O8   C28   105.62  3.000
 BZ4  C31   O9   C21   105.46  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
 BZ4  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 BZ4  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 BZ4  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 BZ4  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 BZ4  CONST_05  C3    C2   C1   C6      0.00   0.0  0
 BZ4  CONST_06  C3    C4   C5   C6      0.00   0.0  0
 BZ4  CONST_07  C17   O6   C16  C11     0.00   0.0  0
 BZ4  CONST_08  O6    C17  N4   C11     0.00   0.0  0
 BZ4  CONST_09  C14   C13  N2   C12     0.00   0.0  0
 BZ4  CONST_10  C13   C14  O4   C12     0.00   0.0  0
 BZ4  CONST_11  O4    C12  N2   C13     0.00   0.0  0
 BZ4  CONST_12  N2    C12  O4   C14     0.00   0.0  0
 BZ4  CONST_13  N4    C17  O6   C16     0.00   0.0  0
 BZ4  CONST_14  C17   N4   C11  C16     0.00   0.0  0
 BZ4  CONST_15  C24   C23  C22  C21     0.00   0.0  0
 BZ4  CONST_16  C24   C25  C26  C21     0.00   0.0  0
 BZ4  CONST_17  C25   C24  C23  C22     0.00   0.0  0
 BZ4  CONST_18  C25   C26  C21  C22     0.00   0.0  0
 BZ4  CONST_19  C26   C25  C24  C23     0.00   0.0  0
 BZ4  CONST_20  C26   C21  C22  C23     0.00   0.0  0
 BZ4  CONST_21  C28   O8   C29  C27     0.00   0.0  0
 BZ4  CONST_22  O8    C28  N6   C27     0.00   0.0  0
 BZ4  CONST_23  C29   C27  N6   C28     0.00   0.0  0
 BZ4  CONST_24  N6    C28  O8   C29     0.00   0.0  0
 BZ4  CONST_25  O4    C14  C13  N2      0.00   0.0  0
 BZ4  CONST_26  O6    C16  C11  N4      0.00   0.0  0
 BZ4  CONST_27  O8    C29  C27  N6      0.00   0.0  0
 BZ4  CONST_28  C3    C2   C1   C8    180.00   0.0  0
 BZ4  CONST_29  C5    C6   C1   C8    180.00   0.0  0
 BZ4  CONST_30  C13   N2   C12  C9    180.00   0.0  0
 BZ4  CONST_31  C14   O4   C12  C9    180.00   0.0  0
 BZ4  CONST_32  O6    C16  C11  C10   180.00   0.0  0
 BZ4  CONST_33  C17   N4   C11  C10   180.00   0.0  0
 BZ4  CONST_34  C18   C17  N4   C11   180.00   0.0  0
 BZ4  CONST_35  C15   C13  N2   C12   180.00   0.0  0
 BZ4  CONST_36  O4    C14  C13  C15   180.00   0.0  0
 BZ4  CONST_37  C18   C17  O6   C16   180.00   0.0  0
 BZ4  CONST_38  O8    C29  C27  C19   180.00   0.0  0
 BZ4  CONST_39  C28   N6   C27  C19   180.00   0.0  0
 BZ4  CONST_40  C22   C23  C24  C20   180.00   0.0  0
 BZ4  CONST_41  C26   C25  C24  C20   180.00   0.0  0
 BZ4  CONST_42  C30   C28  N6   C27   180.00   0.0  0
 BZ4  CONST_43  C30   C28  O8   C29   180.00   0.0  0
 BZ4  CONST_44  H5    C5   C6   C1    180.00   0.0  0
 BZ4  CONST_45  H6    C6   C1   C2    180.00   0.0  0
 BZ4  CONST_46  H2    C2   C3   C4    180.00   0.0  0
 BZ4  CONST_47  H14   C14  O4   C12   180.00   0.0  0
 BZ4  CONST_48  H16   C16  O6   C17   180.00   0.0  0
 BZ4  CONST_49  H23   C23  C22  C21   180.00   0.0  0
 BZ4  CONST_50  H25   C25  C26  C21   180.00   0.0  0
 BZ4  CONST_51  H22   C22  C23  C24   180.00   0.0  0
 BZ4  CONST_52  H29   C29  O8   C28   180.00   0.0  0
 BZ4  CONST_53  C11   C10  N1   C8    180.00   0.0  0
 BZ4  CONST_54  C11   C10  N1   C9      0.00   0.0  0
 BZ4  CONST_55  C27   C19  N5   C18   180.00   0.0  0
 BZ4  CONST_56  C27   C19  N5   C20     0.00   0.0  0
 BZ4  CONST_57  H322  N3   C15  C13     0.00   0.0  0
 BZ4  CONST_58  H321  N3   C15  C13   180.00   0.0  0
 BZ4  CONST_59  O3    C10  N1   C8      0.00   0.0  0
 BZ4  CONST_60  O3    C10  N1   C9    180.00   0.0  0
 BZ4  CONST_61  O7    C19  N5   C18     0.00   0.0  0
 BZ4  CONST_62  O7    C19  N5   C20   180.00   0.0  0
 BZ4  Var_01    O2    C7   O1   C4     13.02  30.0  1
 BZ4  Var_02    O10   C31  O9   C21   -19.40  30.0  1
 BZ4  Var_03    O9    C31  O10  C26    19.54  30.0  1
 BZ4  Var_04    O1    C7   O2   C3    -12.96  30.0  1
 BZ4  Var_05    N1    C8   C1   C2    -71.10  30.0  2
 BZ4  Var_06    N2    C13  C15  N3      1.01  30.0  2
 BZ4  Var_07    O6    C17  C18  N5   -175.11  30.0  2
 BZ4  Var_08    C23   C24  C20  N5     93.65  30.0  2
 BZ4  Var_09    C29   C27  C19  N5    160.76  30.0  2
 BZ4  Var_10    O3    C10  C11  C16    -8.27  30.0  2
 BZ4  Var_11    N2    C12  C9   N1    139.12  30.0  2
 BZ4  Var_12    CL1   C30  C28  N6    108.42  30.0  2
 BZ4  Var_13    C10   N1   C8   C1    100.55  30.0  3
 BZ4  Var_14    C12   C9   N1   C8    -87.62  30.0  3
 BZ4  Var_15    C20   N5   C18  C17   101.55  30.0  3
 BZ4  Var_16    C24   C20  N5   C18   -68.51  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
 BZ4  plan-1  C9    0.020
 BZ4  plan-1  C12   0.020
 BZ4  plan-1  C13   0.020
 BZ4  plan-1  C14   0.020
 BZ4  plan-1  C15   0.020
 BZ4  plan-1  N2    0.020
 BZ4  plan-1  O4    0.020
 BZ4  plan-1  H14   0.020
 BZ4  plan-2  C10   0.020
 BZ4  plan-2  C11   0.020
 BZ4  plan-2  C16   0.020
 BZ4  plan-2  C17   0.020
 BZ4  plan-2  C18   0.020
 BZ4  plan-2  N4    0.020
 BZ4  plan-2  O6    0.020
 BZ4  plan-2  H16   0.020
 BZ4  plan-3  C20   0.020
 BZ4  plan-3  C21   0.020
 BZ4  plan-3  C22   0.020
 BZ4  plan-3  C23   0.020
 BZ4  plan-3  C24   0.020
 BZ4  plan-3  C25   0.020
 BZ4  plan-3  C26   0.020
 BZ4  plan-3  O10   0.020
 BZ4  plan-3  O9    0.020
 BZ4  plan-3  H23   0.020
 BZ4  plan-3  H25   0.020
 BZ4  plan-3  H22   0.020
 BZ4  plan-4  C1    0.020
 BZ4  plan-4  C2    0.020
 BZ4  plan-4  C4    0.020
 BZ4  plan-4  C6    0.020
 BZ4  plan-4  C8    0.020
 BZ4  plan-4  C3    0.020
 BZ4  plan-4  C5    0.020
 BZ4  plan-4  O1    0.020
 BZ4  plan-4  O2    0.020
 BZ4  plan-4  H2    0.020
 BZ4  plan-4  H6    0.020
 BZ4  plan-4  H5    0.020
 BZ4  plan-5  C19   0.020
 BZ4  plan-5  C27   0.020
 BZ4  plan-5  C28   0.020
 BZ4  plan-5  C29   0.020
 BZ4  plan-5  C30   0.020
 BZ4  plan-5  N6    0.020
 BZ4  plan-5  O8    0.020
 BZ4  plan-5  H29   0.020
 BZ4  plan-6  C8    0.020
 BZ4  plan-6  C9    0.020
 BZ4  plan-6  C10   0.020
 BZ4  plan-6  C11   0.020
 BZ4  plan-6  N1    0.020
 BZ4  plan-6  O3    0.020
 BZ4  plan-7  N3    0.020
 BZ4  plan-7  C13   0.020
 BZ4  plan-7  C15   0.020
 BZ4  plan-7  O5    0.020
 BZ4  plan-7  H322  0.020
 BZ4  plan-7  H321  0.020
 BZ4  plan-8  N5    0.020
 BZ4  plan-8  C18   0.020
 BZ4  plan-8  C19   0.020
 BZ4  plan-8  C20   0.020
 BZ4  plan-8  C27   0.020
 BZ4  plan-8  O7    0.020

