# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 11:34:09 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5ccccc5n4)c6ccccc36
#
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
 BZ9  BZ9  N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine  ligand  59  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BZ9
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
 BZ9  N1    N  NR15  0  -0.747  -5.7324  -0.8636   0.2837
 BZ9  C4    C  CR56  0   0.182  -5.9542   1.3228   0.1976
 BZ9  C5    C  CR16  0  -0.346  -6.6263   2.5404   0.1655
 BZ9  C6    C  CR16  0  -0.272  -8.0136   2.5224   0.2117
 BZ9  C7    C  CR16  0  -0.286  -8.7242   1.3206   0.2873
 BZ9  C8    C  CR16  0  -0.311  -8.0702   0.0952   0.3197
 BZ9  C10   C  CR66  0   0.047   0.3193  -1.0931   0.2792
 BZ9  C13   C  CR16  0  -0.247  -0.2623  -3.5549   1.4773
 BZ9  C15   C  CR16  0  -0.315   1.3592  -1.9656   0.6841
 BZ9  C17   C  CR6   0   0.257   0.5939   0.1624  -0.3095
 BZ9  C20   C  CR6   0   0.340  -2.0698  -0.5792   0.0820
 BZ9  C21   C  CR6   0  -0.108   3.9419   0.3550  -1.6323
 BZ9  C22   C  CR16  0  -0.168   4.5684   0.1273  -2.8469
 BZ9  C24   C  CR16  0  -0.056   2.4613  -0.4076  -3.7939
 BZ9  C26   C  CR6   0   0.506   2.5461   0.2124  -1.6108
 BZ9  C28   C  CR6   0   0.273   4.7270   0.6993  -0.4295
 BZ9  C35   C  CH3   0  -0.510   5.6976  -0.2469   4.0972
 BZ9  C32   C  CR6   0   0.591   5.2417   0.2835   1.7443
 BZ9  N27   N  N     0  -0.467   4.5091  -0.0137   0.6622
 BZ9  N31   N  N     0  -0.463   6.1855   1.2308   1.8077
 BZ9  C30   C  CR16  0  -0.009   6.3889   1.9246   0.7000
 BZ9  C29   C  CR16  0  -0.400   5.6832   1.7118  -0.4709
 BZ9  C23   C  CR16  0  -0.341   3.8245  -0.2617  -3.9545
 BZ9  N25   N  N     0  -0.432   1.8345  -0.1644  -2.6449
 BZ9  C18   C  CR6   0   0.037  -0.3998   1.0320  -0.6610
 BZ9  C36   C  CH3   0  -0.731  -0.0953   2.3600  -1.2859
 BZ9  C19   C  CR16  0  -0.398  -1.7394   0.6417  -0.4559
 BZ9  C14   C  CR16  0  -0.258   1.0738  -3.1719   1.2623
 BZ9  C12   C  CR16  0  -0.314  -1.2854  -2.7252   1.1057
 BZ9  C11   C  CR66  0   0.009  -1.0325  -1.4764   0.4895
 BZ9  C9    C  CR5   0   0.705  -4.5177  -0.2470   0.2224
 BZ9  N2    N  N     0  -0.528  -4.6039   1.0561   0.1676
 BZ9  C3    C  CR56  0   0.329  -6.6863   0.1256   0.2727
 BZ9  H5    H  HCR6  0   0.250  -6.0802   3.4733   0.1053
 BZ9  H6    H  HCR6  0   0.249  -8.5586   3.4573   0.1885
 BZ9  H7    H  HCR6  0   0.251  -9.8054   1.3439   0.3214
 BZ9  H8    H  HCR6  0   0.263  -8.6207  -0.8345   0.3799
 BZ9  H13   H  HCR6  0   0.263  -0.4851  -4.5020   1.9503
 BZ9  H15   H  HCR6  0   0.270   2.3910  -1.6642   0.5558
 BZ9  H22   H  HCR6  0   0.277   5.6442   0.2271  -2.9208
 BZ9  H24   H  HCR6  0   0.272   1.8382  -0.7280  -4.6207
 BZ9  H35   H  HCH3  0   0.251   5.2893  -0.9453   4.8224
 BZ9  H35A  H  HCH3  0   0.233   6.7680  -0.4377   4.0038
 BZ9  H30   H  HCR6  0   0.270   7.1507   2.6953   0.7471
 BZ9  H29   H  HCR6  0   0.271   5.8589   2.3052  -1.3559
 BZ9  H23   H  HCR6  0   0.274   4.2945  -0.4599  -4.9069
 BZ9  H36   H  HCH3  0   0.252   0.2416   2.2369  -2.3174
 BZ9  H36A  H  HCH3  0   0.251  -0.9793   2.9949  -1.3000
 BZ9  H36B  H  HCH3  0   0.249   0.6912   2.8914  -0.7500
 BZ9  H19   H  HCR6  0   0.281  -2.5229   1.3274  -0.7411
 BZ9  H14   H  HCR6  0   0.260   1.8781  -3.8287   1.5674
 BZ9  H12   H  HCR6  0   0.246  -2.2966  -3.0478   1.3159
 BZ9  HN16  H  HNH1  0   0.419  -3.5366  -1.9919   0.3129
 BZ9  HN1   H  HNR5  0   0.421  -5.8992  -1.8565   0.3279
 BZ9  H221  H  HCH3  0   0.233   5.5686   0.7644   4.4859
 BZ9  H231  H  HNH1  0   0.393   4.2881  -1.1403   2.7897
 BZ9  N16   N  NH1   0  -0.819  -3.3872  -0.9997   0.2396
 BZ9  O33   O  O2    0  -0.505   1.9145   0.5215  -0.4621
 BZ9  N34   N  NH1   0  -0.648   5.0037  -0.4373   2.8502

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
 BZ9  N1   C9    aromatic  1.364  0.020  1.364
 BZ9  N1   HN1   single    0.860  0.020  1.020
 BZ9  C4   N2    aromatic  1.377  0.020  1.377
 BZ9  C5   C4    aromatic  1.391  0.020  1.391
 BZ9  C5   H5    single    0.930  0.020  1.080
 BZ9  C6   C5    aromatic  1.388  0.020  1.388
 BZ9  C6   H6    single    0.930  0.020  1.080
 BZ9  C7   C6    aromatic  1.398  0.020  1.398
 BZ9  C7   C8    aromatic  1.389  0.020  1.389
 BZ9  C7   H7    single    0.930  0.020  1.080
 BZ9  C8   C3    aromatic  1.385  0.020  1.385
 BZ9  C8   H8    single    0.930  0.020  1.080
 BZ9  C10  C17   aromatic  1.414  0.020  1.414
 BZ9  C13  C14   aromatic  1.406  0.020  1.406
 BZ9  C13  C12   aromatic  1.369  0.020  1.369
 BZ9  C13  H13   single    0.930  0.020  1.080
 BZ9  C15  C10   aromatic  1.416  0.020  1.416
 BZ9  C15  H15   single    0.930  0.020  1.080
 BZ9  C17  O33   single    1.377  0.020  1.377
 BZ9  C17  C18   aromatic  1.366  0.020  1.366
 BZ9  C20  N16   single    1.392  0.020  1.392
 BZ9  C20  C19   aromatic  1.375  0.020  1.375
 BZ9  C21  C22   aromatic  1.385  0.020  1.385
 BZ9  C21  C26   aromatic  1.403  0.020  1.403
 BZ9  C22  C23   aromatic  1.390  0.020  1.390
 BZ9  C22  H22   single    0.930  0.020  1.080
 BZ9  C24  H24   single    0.930  0.020  1.080
 BZ9  C26  N25   aromatic  1.311  0.020  1.311
 BZ9  C28  C21   single    1.477  0.020  1.477
 BZ9  C28  N27   aromatic  1.322  0.020  1.322
 BZ9  C35  H35   single    0.970  0.020  1.090
 BZ9  C35  H35A  single    0.970  0.020  1.090
 BZ9  N34  C35   single    1.440  0.020  1.440
 BZ9  C32  N34   single    1.341  0.020  1.341
 BZ9  C32  N27   aromatic  1.340  0.020  1.340
 BZ9  N31  C32   aromatic  1.339  0.020  1.339
 BZ9  C30  N31   aromatic  1.323  0.020  1.323
 BZ9  C30  C29   aromatic  1.384  0.020  1.384
 BZ9  C30  H30   single    0.930  0.020  1.080
 BZ9  C29  C28   aromatic  1.393  0.020  1.393
 BZ9  C29  H29   single    0.930  0.020  1.080
 BZ9  C23  C24   aromatic  1.380  0.020  1.380
 BZ9  C23  H23   single    0.930  0.020  1.080
 BZ9  N25  C24   aromatic  1.331  0.020  1.331
 BZ9  O33  C26   single    1.347  0.020  1.347
 BZ9  C18  C36   single    1.499  0.020  1.499
 BZ9  C36  H36   single    0.970  0.020  1.090
 BZ9  C36  H36A  single    0.970  0.020  1.090
 BZ9  C36  H36B  single    0.970  0.020  1.090
 BZ9  C19  C18   aromatic  1.410  0.020  1.410
 BZ9  C19  H19   single    0.930  0.020  1.080
 BZ9  C14  C15   aromatic  1.368  0.020  1.368
 BZ9  C14  H14   single    0.930  0.020  1.080
 BZ9  C12  C11   aromatic  1.415  0.020  1.415
 BZ9  C12  H12   single    0.930  0.020  1.080
 BZ9  C11  C10   aromatic  1.421  0.020  1.421
 BZ9  C11  C20   aromatic  1.431  0.020  1.431
 BZ9  N16  HN16  single    0.860  0.020  1.020
 BZ9  C9   N16   single    1.358  0.020  1.358
 BZ9  N2   C9    aromatic  1.307  0.020  1.307
 BZ9  C3   N1    aromatic  1.374  0.020  1.374
 BZ9  C3   C4    aromatic  1.405  0.020  1.405
 BZ9  C35  H221  single    0.970  0.020  1.090
 BZ9  N34  H231  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
 BZ9  HN1   N1   C3    126.49  3.000
 BZ9  C3    N1   C9    107.01  3.000
 BZ9  HN1   N1   C9    126.51  3.000
 BZ9  C3    C4   N2    110.31  3.000
 BZ9  C3    C4   C5    119.68  3.000
 BZ9  N2    C4   C5    130.01  3.000
 BZ9  H5    C5   C6    121.14  3.000
 BZ9  C6    C5   C4    118.08  3.000
 BZ9  H5    C5   C4    120.78  3.000
 BZ9  H6    C6   C7    119.18  3.000
 BZ9  C7    C6   C5    121.39  3.000
 BZ9  H6    C6   C5    119.43  3.000
 BZ9  H7    C7   C8    119.25  3.000
 BZ9  H7    C7   C6    119.41  3.000
 BZ9  C8    C7   C6    121.34  3.000
 BZ9  H8    C8   C3    121.94  3.000
 BZ9  H8    C8   C7    121.30  3.000
 BZ9  C3    C8   C7    116.75  3.000
 BZ9  C11   C10  C17   119.09  3.000
 BZ9  C11   C10  C15   119.34  3.000
 BZ9  C17   C10  C15   121.56  3.000
 BZ9  H13   C13  C12   119.70  3.000
 BZ9  H13   C13  C14   120.06  3.000
 BZ9  C12   C13  C14   120.24  3.000
 BZ9  H15   C15  C14   119.64  3.000
 BZ9  C14   C15  C10   120.72  3.000
 BZ9  H15   C15  C10   119.63  3.000
 BZ9  C18   C17  O33   120.20  3.000
 BZ9  C18   C17  C10   122.07  3.000
 BZ9  O33   C17  C10   117.65  3.000
 BZ9  N16   C20  C11   117.68  3.000
 BZ9  C11   C20  C19   119.62  3.000
 BZ9  N16   C20  C19   122.69  3.000
 BZ9  C28   C21  C26   122.68  3.000
 BZ9  C28   C21  C22   120.79  3.000
 BZ9  C26   C21  C22   116.52  3.000
 BZ9  H22   C22  C23   120.21  3.000
 BZ9  H22   C22  C21   119.59  3.000
 BZ9  C23   C22  C21   120.18  3.000
 BZ9  H24   C24  N25   116.22  3.000
 BZ9  N25   C24  C23   123.10  3.000
 BZ9  H24   C24  C23   120.68  3.000
 BZ9  O33   C26  N25   118.97  3.000
 BZ9  O33   C26  C21   117.14  3.000
 BZ9  N25   C26  C21   123.86  3.000
 BZ9  C29   C28  N27   121.98  3.000
 BZ9  C29   C28  C21   120.66  3.000
 BZ9  N27   C28  C21   117.33  3.000
 BZ9  H221  C35  H35A  107.97  3.000
 BZ9  H221  C35  H35   108.27  3.000
 BZ9  H35A  C35  H35   108.26  3.000
 BZ9  H221  C35  N34   111.97  3.000
 BZ9  H35A  C35  N34   112.06  3.000
 BZ9  H35   C35  N34   108.18  3.000
 BZ9  N31   C32  N27   125.49  3.000
 BZ9  N31   C32  N34   117.79  3.000
 BZ9  N27   C32  N34   116.71  3.000
 BZ9  C32   N27  C28   117.20  3.000
 BZ9  C30   N31  C32   116.10  3.000
 BZ9  H30   C30  C29   120.28  3.000
 BZ9  H30   C30  N31   116.38  3.000
 BZ9  C29   C30  N31   123.34  3.000
 BZ9  H29   C29  C30   121.74  3.000
 BZ9  H29   C29  C28   122.37  3.000
 BZ9  C30   C29  C28   115.89  3.000
 BZ9  H23   C23  C24   120.84  3.000
 BZ9  H23   C23  C22   121.41  3.000
 BZ9  C24   C23  C22   117.74  3.000
 BZ9  C26   N25  C24   118.55  3.000
 BZ9  C19   C18  C36   119.92  3.000
 BZ9  C19   C18  C17   118.51  3.000
 BZ9  C36   C18  C17   121.55  3.000
 BZ9  H36B  C36  H36A  107.94  3.000
 BZ9  H36B  C36  H36   107.27  3.000
 BZ9  H36A  C36  H36   107.70  3.000
 BZ9  H36B  C36  C18   111.93  3.000
 BZ9  H36A  C36  C18   110.93  3.000
 BZ9  H36   C36  C18   110.89  3.000
 BZ9  H19   C19  C18   118.37  3.000
 BZ9  H19   C19  C20   119.55  3.000
 BZ9  C18   C19  C20   122.07  3.000
 BZ9  H14   C14  C15   119.96  3.000
 BZ9  H14   C14  C13   119.84  3.000
 BZ9  C15   C14  C13   120.19  3.000
 BZ9  H12   C12  C11   120.97  3.000
 BZ9  H12   C12  C13   117.72  3.000
 BZ9  C11   C12  C13   121.30  3.000
 BZ9  C12   C11  C20   123.21  3.000
 BZ9  C20   C11  C10   118.59  3.000
 BZ9  C12   C11  C10   118.20  3.000
 BZ9  N2    C9   N16   127.43  3.000
 BZ9  N2    C9   N1    113.20  3.000
 BZ9  N16   C9   N1    119.36  3.000
 BZ9  C9    N2   C4    104.89  3.000
 BZ9  C8    C3   C4    122.75  3.000
 BZ9  C4    C3   N1    104.60  3.000
 BZ9  C8    C3   N1    132.65  3.000
 BZ9  HN16  N16  C9    115.08  3.000
 BZ9  C9    N16  C20   128.25  3.000
 BZ9  HN16  N16  C20   116.53  3.000
 BZ9  C26   O33  C17   118.98  3.000
 BZ9  H231  N34  C32   116.92  3.000
 BZ9  H231  N34  C35   119.20  3.000
 BZ9  C32   N34  C35   123.88  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
 BZ9  CONST_01  C4    N2   C9   N1      0.00   0.0  0
 BZ9  CONST_02  C7    C8   C3   N1    180.00   0.0  0
 BZ9  CONST_03  N2    C4   C3   N1      0.00   0.0  0
 BZ9  CONST_04  C5    C4   C3   N1    180.00   0.0  0
 BZ9  CONST_05  C7    C6   C5   C4      0.00   0.0  0
 BZ9  CONST_06  C7    C8   C3   C4      0.00   0.0  0
 BZ9  CONST_07  C9    N1   C3   C4      0.00   0.0  0
 BZ9  CONST_08  C9    N2   C4   C5    180.00   0.0  0
 BZ9  CONST_09  C8    C3   C4   C5      0.00   0.0  0
 BZ9  CONST_10  C8    C7   C6   C5      0.00   0.0  0
 BZ9  CONST_11  N2    C4   C5   C6    180.00   0.0  0
 BZ9  CONST_12  C3    C4   C5   C6      0.00   0.0  0
 BZ9  CONST_13  C3    C8   C7   C6      0.00   0.0  0
 BZ9  CONST_14  C9    N1   C3   C8    180.00   0.0  0
 BZ9  CONST_15  N2    C4   C3   C8    180.00   0.0  0
 BZ9  CONST_16  C19   C18  C17  C10     0.00   0.0  0
 BZ9  CONST_17  C13   C14  C15  C10     0.00   0.0  0
 BZ9  CONST_18  C13   C12  C11  C10     0.00   0.0  0
 BZ9  CONST_19  C19   C20  C11  C10     0.00   0.0  0
 BZ9  CONST_20  C20   C11  C12  C13   180.00   0.0  0
 BZ9  CONST_21  C18   C17  C10  C15   180.00   0.0  0
 BZ9  CONST_22  C12   C11  C10  C15     0.00   0.0  0
 BZ9  CONST_23  C20   C11  C10  C15   180.00   0.0  0
 BZ9  CONST_24  C12   C13  C14  C15     0.00   0.0  0
 BZ9  CONST_25  C14   C15  C10  C17   180.00   0.0  0
 BZ9  CONST_26  C12   C11  C10  C17   180.00   0.0  0
 BZ9  CONST_27  C20   C11  C10  C17     0.00   0.0  0
 BZ9  CONST_28  C20   C19  C18  C17     0.00   0.0  0
 BZ9  CONST_29  C24   C23  C22  C21     0.00   0.0  0
 BZ9  CONST_30  C24   N25  C26  C21     0.00   0.0  0
 BZ9  CONST_31  C32   N27  C28  C21   180.00   0.0  0
 BZ9  CONST_32  C30   C29  C28  C21   180.00   0.0  0
 BZ9  CONST_33  N25   C26  C21  C22     0.00   0.0  0
 BZ9  CONST_36  N25   C24  C23  C22     0.00   0.0  0
 BZ9  CONST_37  C23   C22  C21  C26     0.00   0.0  0
 BZ9  CONST_40  C23   C24  N25  C26     0.00   0.0  0
 BZ9  CONST_41  C23   C22  C21  C28   180.00   0.0  0
 BZ9  CONST_42  N25   C26  C21  C28   180.00   0.0  0
 BZ9  CONST_43  N31   C32  N27  C28     0.00   0.0  0
 BZ9  CONST_44  N31   C30  C29  C28     0.00   0.0  0
 BZ9  CONST_45  C29   C28  N27  C32     0.00   0.0  0
 BZ9  CONST_46  C29   C30  N31  C32     0.00   0.0  0
 BZ9  CONST_47  C30   C29  C28  N27     0.00   0.0  0
 BZ9  CONST_48  C30   N31  C32  N27     0.00   0.0  0
 BZ9  CONST_49  C11   C10  C17  C18     0.00   0.0  0
 BZ9  CONST_50  C11   C20  C19  C18     0.00   0.0  0
 BZ9  CONST_51  C12   C11  C20  C19   180.00   0.0  0
 BZ9  CONST_52  C11   C12  C13  C14     0.00   0.0  0
 BZ9  CONST_53  C11   C10  C15  C14     0.00   0.0  0
 BZ9  CONST_54  C3    C4   N2   C9      0.00   0.0  0
 BZ9  CONST_55  C3    N1   C9   N2      0.00   0.0  0
 BZ9  CONST_56  N16   C9   N2   C4    180.00   0.0  0
 BZ9  CONST_57  C36   C18  C17  C10   180.00   0.0  0
 BZ9  CONST_58  N16   C20  C11  C10   180.00   0.0  0
 BZ9  CONST_59  O33   C17  C10  C15     0.00   0.0  0
 BZ9  CONST_60  C36   C18  C19  C20   180.00   0.0  0
 BZ9  CONST_61  O33   C26  C21  C22   180.00   0.0  0
 BZ9  CONST_62  O33   C26  N25  C24   180.00   0.0  0
 BZ9  CONST_63  O33   C26  C21  C28     0.00   0.0  0
 BZ9  CONST_64  N34   C32  N27  C28   180.00   0.0  0
 BZ9  CONST_65  C30   N31  C32  N34   180.00   0.0  0
 BZ9  CONST_66  C11   C10  C17  O33   180.00   0.0  0
 BZ9  CONST_67  C19   C18  C17  O33   180.00   0.0  0
 BZ9  CONST_68  N16   C20  C19  C18   180.00   0.0  0
 BZ9  CONST_69  N16   C20  C11  C12     0.00   0.0  0
 BZ9  CONST_70  C3    N1   C9   N16   180.00   0.0  0
 BZ9  CONST_71  H8    C8   C3   N1      0.00   0.0  0
 BZ9  CONST_72  H6    C6   C5   C4    180.00   0.0  0
 BZ9  CONST_73  HN1   N1   C3   C4    180.00   0.0  0
 BZ9  CONST_74  H7    C7   C6   C5    180.00   0.0  0
 BZ9  CONST_75  H5    C5   C6   C7    180.00   0.0  0
 BZ9  CONST_76  H14   C14  C15  C10   180.00   0.0  0
 BZ9  CONST_77  H12   C12  C11  C10   180.00   0.0  0
 BZ9  CONST_78  H15   C15  C14  C13   180.00   0.0  0
 BZ9  CONST_79  H13   C13  C14  C15   180.00   0.0  0
 BZ9  CONST_80  H19   C19  C18  C17   180.00   0.0  0
 BZ9  CONST_81  H23   C23  C22  C21   180.00   0.0  0
 BZ9  CONST_82  H29   C29  C28  C21     0.00   0.0  0
 BZ9  CONST_83  H24   C24  C23  C22   180.00   0.0  0
 BZ9  CONST_84  H22   C22  C23  C24   180.00   0.0  0
 BZ9  CONST_85  H30   C30  C29  C28   180.00   0.0  0
 BZ9  CONST_86  N27   C32  N34  C35   180.00   0.0  0
 BZ9  CONST_87  N31   C32  N34  C35     0.00   0.0  0
 BZ9  CONST_88  H231  N34  C32  N27     0.00   0.0  0
 BZ9  Var_01    C20   N16  C9   N1    174.50  30.0  2
 BZ9  Var_02    C21   C26  O33  C17  -167.88  30.0  2
 BZ9  Var_03    C18   C17  O33  C26   -91.82  30.0  2
 BZ9  Var_04    C9    N16  C20  C19   -17.17  30.0  2
 BZ9  Var_05    H36   C36  C18  C17    72.48  30.0  2
 BZ9  Var_06    H35   C35  N34  C32   178.63  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
 BZ9  plan-1  C21   0.020
 BZ9  plan-1  C22   0.020
 BZ9  plan-1  C24   0.020
 BZ9  plan-1  C26   0.020
 BZ9  plan-1  C28   0.020
 BZ9  plan-1  C23   0.020
 BZ9  plan-1  N25   0.020
 BZ9  plan-1  H22   0.020
 BZ9  plan-1  H24   0.020
 BZ9  plan-1  H23   0.020
 BZ9  plan-1  O33   0.020
 BZ9  plan-2  C21   0.020
 BZ9  plan-2  C28   0.020
 BZ9  plan-2  C32   0.020
 BZ9  plan-2  N27   0.020
 BZ9  plan-2  N31   0.020
 BZ9  plan-2  C30   0.020
 BZ9  plan-2  C29   0.020
 BZ9  plan-2  H30   0.020
 BZ9  plan-2  H29   0.020
 BZ9  plan-2  N34   0.020
 BZ9  plan-3  N1    0.020
 BZ9  plan-3  C4    0.020
 BZ9  plan-3  C5    0.020
 BZ9  plan-3  C6    0.020
 BZ9  plan-3  C7    0.020
 BZ9  plan-3  C8    0.020
 BZ9  plan-3  C9    0.020
 BZ9  plan-3  N2    0.020
 BZ9  plan-3  C3    0.020
 BZ9  plan-3  H5    0.020
 BZ9  plan-3  H6    0.020
 BZ9  plan-3  H7    0.020
 BZ9  plan-3  H8    0.020
 BZ9  plan-3  HN1   0.020
 BZ9  plan-3  N16   0.020
 BZ9  plan-4  C10   0.020
 BZ9  plan-4  C13   0.020
 BZ9  plan-4  C15   0.020
 BZ9  plan-4  C17   0.020
 BZ9  plan-4  C20   0.020
 BZ9  plan-4  C18   0.020
 BZ9  plan-4  C36   0.020
 BZ9  plan-4  C19   0.020
 BZ9  plan-4  C14   0.020
 BZ9  plan-4  C12   0.020
 BZ9  plan-4  C11   0.020
 BZ9  plan-4  H13   0.020
 BZ9  plan-4  H15   0.020
 BZ9  plan-4  H19   0.020
 BZ9  plan-4  H14   0.020
 BZ9  plan-4  H12   0.020
 BZ9  plan-4  N16   0.020
 BZ9  plan-4  O33   0.020
 BZ9  plan-5  C35   0.020
 BZ9  plan-5  C32   0.020
 BZ9  plan-5  H231  0.020
 BZ9  plan-5  N34   0.020

