# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:30:58 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N,N-dimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(C)C
#
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
 BBZ  BBZ  N,N-dimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline  ligand  63  34  .  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_BBZ
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
 BBZ  C     C  CR6   0   0.400   1.2669   0.0552   -8.3030
 BBZ  C1    C  CR6   0  -0.033   0.0816  -0.0754   -5.7228
 BBZ  C2    C  CR16  0  -0.341   2.0374   0.1980   -7.1279
 BBZ  C3    C  CR16  0  -0.277   1.4542   0.1341   -5.8820
 BBZ  C4    C  CR16  0  -0.343  -0.1173  -0.1620   -8.1375
 BBZ  C5    C  CR16  0  -0.288  -0.6841  -0.2218   -6.8813
 BBZ  N     N  NT    0  -0.499   1.8326   0.1245   -9.5353
 BBZ  C6    C  CR5   0   0.489  -0.4905  -0.1268   -4.3887
 BBZ  C7    C  CR56  0   0.195  -0.7299  -0.0882   -2.2660
 BBZ  C8    C  CR56  0   0.339  -2.0103  -0.3163   -2.8022
 BBZ  C9    C  CR16  0  -0.297  -3.1338  -0.4691   -2.0023
 BBZ  C10   C  CR16  0  -0.326  -2.9452  -0.3841   -0.6355
 BBZ  C11   C  CR6   0   0.004  -1.6751  -0.1511   -0.0731
 BBZ  C12   C  CR16  0  -0.402  -0.5577  -0.0054   -0.8903
 BBZ  N1    N  N     0  -0.496   0.1879   0.0244   -3.2770
 BBZ  N2    N  NR15  0  -0.740  -1.8195  -0.3368   -4.1532
 BBZ  C13   C  CR5   0   0.477  -1.4998  -0.0723    1.3753
 BBZ  C14   C  CR56  0   0.178  -0.6276  -0.0210    3.3258
 BBZ  C15   C  CR56  0   0.317  -2.0143   0.0975    3.5099
 BBZ  C16   C  CR16  0  -0.307  -2.5739   0.2066    4.7716
 BBZ  C17   C  CR16  0  -0.367  -1.7089   0.1972    5.8544
 BBZ  C18   C  CR6   0   0.352  -0.3119   0.0550    5.7038
 BBZ  N3    N  N     0  -0.495  -0.3421  -0.1255    1.9878
 BBZ  N4    N  NR15  0  -0.736  -2.5387   0.0605    2.2434
 BBZ  C19   C  CR16  0  -0.437   0.2276  -0.0551    4.4226
 BBZ  N5    N  NT    0  -0.520   0.5440  -0.0123    6.8142
 BBZ  N6    N  NT    0  -0.412   2.0931   0.3351    9.1784
 BBZ  C20   C  CH2   0  -0.313  -0.0484  -0.1961    8.1219
 BBZ  C21   C  CH2   0  -0.276   1.0134  -0.6274    9.1169
 BBZ  C22   C  CH2   0  -0.282   2.6834   0.5034    7.8667
 BBZ  C23   C  CH2   0  -0.305   1.6396   0.9444    6.8597
 BBZ  C24   C  CH3   0  -0.519   3.0795  -0.0364   10.1664
 BBZ  CN1   C  CH3   0  -0.539   3.2516   0.3612   -9.6705
 BBZ  CN2   C  CH3   0  -0.539   1.0258  -0.0831  -10.7157
 BBZ  H2    H  HCR6  0   0.271   3.1044   0.3580   -7.1863
 BBZ  H3    H  HCR6  0   0.252   2.0789   0.2478   -5.0058
 BBZ  H4    H  HCR6  0   0.273  -0.7645  -0.2795   -8.9945
 BBZ  H5    H  HCR6  0   0.241  -1.7539  -0.3825   -6.8269
 BBZ  H9    H  HCR6  0   0.272  -4.1151  -0.6538   -2.4180
 BBZ  H10   H  HCR6  0   0.245  -3.8084  -0.5203    0.0029
 BBZ  H12   H  HCR6  0   0.253   0.4192   0.1747   -0.4614
 BBZ  HN2   H  HNR5  0   0.424  -2.5396  -0.4732   -4.8438
 BBZ  H16   H  HCR6  0   0.263  -3.6412   0.3053    4.9202
 BBZ  H17   H  HCR6  0   0.265  -2.1361   0.3083    6.8412
 BBZ  HN4   H  HNR5  0   0.419  -3.5113   0.1707    2.0076
 BBZ  H19   H  HCR6  0   0.254   1.2918  -0.1881    4.2734
 BBZ  H201  H  HCH2  0   0.249  -0.8086  -0.9769    8.0708
 BBZ  H202  H  HCH2  0   0.206  -0.5402   0.7185    8.4887
 BBZ  H211  H  HCH2  0   0.191   1.3788  -1.6309    8.8364
 BBZ  H212  H  HCH2  0   0.238   0.5546  -0.7160   10.1047
 BBZ  H221  H  HCH2  0   0.238   3.4676   1.2622    7.9209
 BBZ  H222  H  HCH2  0   0.191   3.1550  -0.4285    7.5080
 BBZ  H231  H  HCH2  0   0.252   2.1117   1.0218    5.8816
 BBZ  H232  H  HCH2  0   0.210   1.2736   1.9475    7.1279
 BBZ  H241  H  HCH3  0   0.233   3.8597   0.7243   10.2240
 BBZ  H242  H  HCH3  0   0.233   2.6129  -0.1120   11.1499
 BBZ  H243  H  HCH3  0   0.192   3.5655  -1.0011    9.9522
 BBZ  HN11  H  HCH3  0   0.260   3.5022   0.4450  -10.7239
 BBZ  HN12  H  HCH3  0   0.239   3.5556   1.2912   -9.1841
 BBZ  HN13  H  HCH3  0   0.236   3.8508  -0.4510   -9.2483
 BBZ  HN21  H  HCH3  0   0.237   0.2476   0.6775  -10.8233
 BBZ  HN22  H  HCH3  0   0.260   1.6587  -0.0335  -11.5969
 BBZ  HN23  H  HCH3  0   0.238   0.5404  -1.0625  -10.7125

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
 BBZ  C    C2    aromatic  1.412  0.020  1.412
 BBZ  C    C4    aromatic  1.411  0.020  1.411
 BBZ  C    N     single    1.358  0.020  1.358
 BBZ  C1   C3    aromatic  1.398  0.020  1.398
 BBZ  C1   C5    aromatic  1.396  0.020  1.396
 BBZ  C1   C6    single    1.453  0.020  1.453
 BBZ  C2   C3    aromatic  1.377  0.020  1.377
 BBZ  C2   H2    single    0.930  0.020  1.080
 BBZ  C3   H3    single    0.930  0.020  1.080
 BBZ  C4   C5    aromatic  1.379  0.020  1.379
 BBZ  C4   H4    single    0.930  0.020  1.080
 BBZ  C5   H5    single    0.930  0.020  1.080
 BBZ  N    CN1   single    1.445  0.020  1.445
 BBZ  N    CN2   single    1.445  0.020  1.445
 BBZ  C6   N1    aromatic  1.311  0.020  1.311
 BBZ  C6   N2    aromatic  1.366  0.020  1.366
 BBZ  C7   C8    aromatic  1.407  0.020  1.407
 BBZ  C7   C12   aromatic  1.389  0.020  1.389
 BBZ  C7   N1    aromatic  1.370  0.020  1.370
 BBZ  C8   C9    aromatic  1.388  0.020  1.388
 BBZ  C8   N2    aromatic  1.365  0.020  1.365
 BBZ  C9   C10   aromatic  1.382  0.020  1.382
 BBZ  C9   H9    single    0.930  0.020  1.080
 BBZ  C10  C11   aromatic  1.408  0.020  1.408
 BBZ  C10  H10   single    0.930  0.020  1.080
 BBZ  C11  C12   aromatic  1.392  0.020  1.392
 BBZ  C11  C13   single    1.461  0.020  1.461
 BBZ  C12  H12   single    0.930  0.020  1.080
 BBZ  N2   HN2   single    0.860  0.020  1.020
 BBZ  C13  N3    aromatic  1.311  0.020  1.311
 BBZ  C13  N4    aromatic  1.360  0.020  1.360
 BBZ  C14  C15   aromatic  1.404  0.020  1.404
 BBZ  C14  N3    aromatic  1.372  0.020  1.372
 BBZ  C14  C19   aromatic  1.391  0.020  1.391
 BBZ  C15  C16   aromatic  1.385  0.020  1.385
 BBZ  C15  N4    aromatic  1.371  0.020  1.371
 BBZ  C16  C17   aromatic  1.386  0.020  1.386
 BBZ  C16  H16   single    0.930  0.020  1.080
 BBZ  C17  C18   aromatic  1.412  0.020  1.412
 BBZ  C17  H17   single    0.930  0.020  1.080
 BBZ  C18  C19   aromatic  1.395  0.020  1.395
 BBZ  C18  N5    single    1.404  0.020  1.404
 BBZ  N4   HN4   single    0.860  0.020  1.020
 BBZ  C19  H19   single    0.930  0.020  1.080
 BBZ  N5   C20   single    1.447  0.020  1.447
 BBZ  N5   C23   single    1.455  0.020  1.455
 BBZ  N6   C21   single    1.448  0.020  1.448
 BBZ  N6   C22   single    1.448  0.020  1.448
 BBZ  N6   C24   single    1.445  0.020  1.445
 BBZ  C20  C21   single    1.518  0.020  1.518
 BBZ  C20  H201  single    0.970  0.020  1.090
 BBZ  C20  H202  single    0.970  0.020  1.090
 BBZ  C21  H211  single    0.970  0.020  1.090
 BBZ  C21  H212  single    0.970  0.020  1.090
 BBZ  C22  C23   single    1.516  0.020  1.516
 BBZ  C22  H221  single    0.970  0.020  1.090
 BBZ  C22  H222  single    0.970  0.020  1.090
 BBZ  C23  H231  single    0.970  0.020  1.090
 BBZ  C23  H232  single    0.970  0.020  1.090
 BBZ  C24  H241  single    0.970  0.020  1.090
 BBZ  C24  H242  single    0.970  0.020  1.090
 BBZ  C24  H243  single    0.970  0.020  1.090
 BBZ  CN1  HN11  single    0.970  0.020  1.090
 BBZ  CN1  HN12  single    0.970  0.020  1.090
 BBZ  CN1  HN13  single    0.970  0.020  1.090
 BBZ  CN2  HN21  single    0.970  0.020  1.090
 BBZ  CN2  HN22  single    0.970  0.020  1.090
 BBZ  CN2  HN23  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
 BBZ  N     C    C4    121.54  3.000
 BBZ  N     C    C2    121.51  3.000
 BBZ  C4    C    C2    116.95  3.000
 BBZ  C6    C1   C5    122.85  3.000
 BBZ  C6    C1   C3    119.79  3.000
 BBZ  C5    C1   C3    117.37  3.000
 BBZ  H2    C2   C3    118.29  3.000
 BBZ  H2    C2   C     120.58  3.000
 BBZ  C3    C2   C     121.13  3.000
 BBZ  H3    C3   C2    118.89  3.000
 BBZ  H3    C3   C1    119.37  3.000
 BBZ  C2    C3   C1    121.74  3.000
 BBZ  H4    C4   C5    118.14  3.000
 BBZ  H4    C4   C     120.76  3.000
 BBZ  C5    C4   C     121.10  3.000
 BBZ  H5    C5   C4    117.26  3.000
 BBZ  H5    C5   C1    121.02  3.000
 BBZ  C4    C5   C1    121.72  3.000
 BBZ  CN2   N    CN1   119.70  3.000
 BBZ  CN2   N    C     120.10  3.000
 BBZ  CN1   N    C     120.16  3.000
 BBZ  N2    C6   N1    112.03  3.000
 BBZ  N2    C6   C1    123.16  3.000
 BBZ  N1    C6   C1    124.82  3.000
 BBZ  N1    C7   C12   130.01  3.000
 BBZ  N1    C7   C8    109.98  3.000
 BBZ  C12   C7   C8    120.01  3.000
 BBZ  N2    C8   C9    133.02  3.000
 BBZ  N2    C8   C7    104.63  3.000
 BBZ  C9    C8   C7    122.35  3.000
 BBZ  H9    C9   C10   120.95  3.000
 BBZ  H9    C9   C8    122.13  3.000
 BBZ  C10   C9   C8    116.91  3.000
 BBZ  H10   C10  C11   120.30  3.000
 BBZ  H10   C10  C9    117.82  3.000
 BBZ  C11   C10  C9    121.87  3.000
 BBZ  C13   C11  C12   118.69  3.000
 BBZ  C13   C11  C10   120.86  3.000
 BBZ  C12   C11  C10   120.45  3.000
 BBZ  H12   C12  C11   120.63  3.000
 BBZ  H12   C12  C7    120.96  3.000
 BBZ  C11   C12  C7    118.41  3.000
 BBZ  C7    N1   C6    105.64  3.000
 BBZ  HN2   N2   C8    125.52  3.000
 BBZ  HN2   N2   C6    126.76  3.000
 BBZ  C8    N2   C6    107.72  3.000
 BBZ  N4    C13  N3    112.35  3.000
 BBZ  N4    C13  C11   123.11  3.000
 BBZ  N3    C13  C11   124.54  3.000
 BBZ  C19   C14  N3    129.72  3.000
 BBZ  C19   C14  C15   120.39  3.000
 BBZ  N3    C14  C15   109.87  3.000
 BBZ  N4    C15  C16   133.57  3.000
 BBZ  N4    C15  C14   104.73  3.000
 BBZ  C16   C15  C14   121.69  3.000
 BBZ  H16   C16  C17   120.59  3.000
 BBZ  H16   C16  C15   122.07  3.000
 BBZ  C17   C16  C15   117.34  3.000
 BBZ  H17   C17  C18   119.90  3.000
 BBZ  H17   C17  C16   117.77  3.000
 BBZ  C18   C17  C16   122.33  3.000
 BBZ  N5    C18  C19   119.15  3.000
 BBZ  N5    C18  C17   121.58  3.000
 BBZ  C19   C18  C17   119.25  3.000
 BBZ  C14   N3   C13   105.59  3.000
 BBZ  HN4   N4   C15   125.64  3.000
 BBZ  HN4   N4   C13   126.80  3.000
 BBZ  C15   N4   C13   107.46  3.000
 BBZ  H19   C19  C18   121.10  3.000
 BBZ  H19   C19  C14   119.90  3.000
 BBZ  C18   C19  C14   118.98  3.000
 BBZ  C23   N5   C20   111.31  3.000
 BBZ  C23   N5   C18   116.89  3.000
 BBZ  C20   N5   C18   118.12  3.000
 BBZ  C24   N6   C22   111.78  3.000
 BBZ  C24   N6   C21   111.55  3.000
 BBZ  C22   N6   C21   110.04  3.000
 BBZ  H202  C20  H201  107.38  3.000
 BBZ  H202  C20  C21   109.28  3.000
 BBZ  H201  C20  C21   108.35  3.000
 BBZ  H202  C20  N5    112.22  3.000
 BBZ  H201  C20  N5    109.49  3.000
 BBZ  C21   C20  N5    110.01  3.000
 BBZ  H212  C21  H211  107.15  3.000
 BBZ  H212  C21  C20   108.78  3.000
 BBZ  H211  C21  C20   108.86  3.000
 BBZ  H212  C21  N6    109.19  3.000
 BBZ  H211  C21  N6    111.61  3.000
 BBZ  C20   C21  N6    111.14  3.000
 BBZ  H222  C22  H221  107.20  3.000
 BBZ  H222  C22  C23   108.89  3.000
 BBZ  H221  C22  C23   108.97  3.000
 BBZ  H222  C22  N6    111.73  3.000
 BBZ  H221  C22  N6    109.16  3.000
 BBZ  C23   C22  N6    110.78  3.000
 BBZ  H232  C23  H231  107.35  3.000
 BBZ  H232  C23  C22   109.40  3.000
 BBZ  H231  C23  C22   108.60  3.000
 BBZ  H232  C23  N5    110.87  3.000
 BBZ  H231  C23  N5    110.19  3.000
 BBZ  C22   C23  N5    110.36  3.000
 BBZ  H243  C24  H242  107.65  3.000
 BBZ  H243  C24  H241  107.78  3.000
 BBZ  H242  C24  H241  107.84  3.000
 BBZ  H243  C24  N6    113.18  3.000
 BBZ  H242  C24  N6    110.02  3.000
 BBZ  H241  C24  N6    110.18  3.000
 BBZ  HN13  CN1  HN12  107.92  3.000
 BBZ  HN13  CN1  HN11  107.77  3.000
 BBZ  HN12  CN1  HN11  107.57  3.000
 BBZ  HN13  CN1  N     112.34  3.000
 BBZ  HN12  CN1  N     111.78  3.000
 BBZ  HN11  CN1  N     109.27  3.000
 BBZ  HN23  CN2  HN22  107.58  3.000
 BBZ  HN23  CN2  HN21  107.91  3.000
 BBZ  HN22  CN2  HN21  107.64  3.000
 BBZ  HN23  CN2  N     111.98  3.000
 BBZ  HN22  CN2  N     109.33  3.000
 BBZ  HN21  CN2  N     112.20  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
 BBZ  CONST_01  C1    C3   C2   C       0.00   0.0  0
 BBZ  CONST_02  C1    C5   C4   C       0.00   0.0  0
 BBZ  CONST_03  C7    N1   C6   C1    180.00   0.0  0
 BBZ  CONST_04  C8    N2   C6   C1    180.00   0.0  0
 BBZ  CONST_05  C5    C4   C    C2      0.00   0.0  0
 BBZ  CONST_06  C5    C1   C3   C2      0.00   0.0  0
 BBZ  CONST_07  C6    C1   C3   C2    180.00   0.0  0
 BBZ  CONST_08  C4    C5   C1   C3      0.00   0.0  0
 BBZ  CONST_09  N1    C6   C1   C3      0.00   0.0  0
 BBZ  CONST_10  N2    C6   C1   C3    180.00   0.0  0
 BBZ  CONST_11  C4    C    C2   C3      0.00   0.0  0
 BBZ  CONST_12  C6    C1   C5   C4    180.00   0.0  0
 BBZ  CONST_13  N1    C6   C1   C5    180.00   0.0  0
 BBZ  CONST_14  N2    C6   C1   C5      0.00   0.0  0
 BBZ  CONST_15  C8    C7   N1   C6      0.00   0.0  0
 BBZ  CONST_16  C12   C7   N1   C6    180.00   0.0  0
 BBZ  CONST_17  C7    C8   N2   C6      0.00   0.0  0
 BBZ  CONST_18  C9    C8   N2   C6    180.00   0.0  0
 BBZ  CONST_19  C10   C9   C8   C7      0.00   0.0  0
 BBZ  CONST_20  C10   C11  C12  C7      0.00   0.0  0
 BBZ  CONST_21  C13   C11  C12  C7    180.00   0.0  0
 BBZ  CONST_22  N2    C6   N1   C7      0.00   0.0  0
 BBZ  CONST_23  C11   C12  C7   C8      0.00   0.0  0
 BBZ  CONST_24  C11   C10  C9   C8      0.00   0.0  0
 BBZ  CONST_25  N1    C6   N2   C8      0.00   0.0  0
 BBZ  CONST_26  C12   C7   C8   C9      0.00   0.0  0
 BBZ  CONST_27  N1    C7   C8   C9    180.00   0.0  0
 BBZ  CONST_28  C12   C11  C10  C9      0.00   0.0  0
 BBZ  CONST_29  C13   C11  C10  C9    180.00   0.0  0
 BBZ  CONST_30  N2    C8   C9   C10   180.00   0.0  0
 BBZ  CONST_31  N3    C13  C11  C10   180.00   0.0  0
 BBZ  CONST_32  N4    C13  C11  C10     0.00   0.0  0
 BBZ  CONST_33  N1    C7   C12  C11   180.00   0.0  0
 BBZ  CONST_34  C14   N3   C13  C11   180.00   0.0  0
 BBZ  CONST_35  C15   N4   C13  C11   180.00   0.0  0
 BBZ  CONST_36  N2    C8   C7   C12   180.00   0.0  0
 BBZ  CONST_37  N3    C13  C11  C12     0.00   0.0  0
 BBZ  CONST_38  N4    C13  C11  C12   180.00   0.0  0
 BBZ  CONST_39  N2    C8   C7   N1      0.00   0.0  0
 BBZ  CONST_40  C15   C14  N3   C13     0.00   0.0  0
 BBZ  CONST_41  C19   C14  N3   C13   180.00   0.0  0
 BBZ  CONST_42  C14   C15  N4   C13     0.00   0.0  0
 BBZ  CONST_43  C16   C15  N4   C13   180.00   0.0  0
 BBZ  CONST_44  C17   C16  C15  C14     0.00   0.0  0
 BBZ  CONST_45  N4    C13  N3   C14     0.00   0.0  0
 BBZ  CONST_46  C17   C18  C19  C14     0.00   0.0  0
 BBZ  CONST_47  C18   C19  C14  C15     0.00   0.0  0
 BBZ  CONST_48  C18   C17  C16  C15     0.00   0.0  0
 BBZ  CONST_49  N3    C13  N4   C15     0.00   0.0  0
 BBZ  CONST_50  N3    C14  C15  C16   180.00   0.0  0
 BBZ  CONST_51  C19   C14  C15  C16     0.00   0.0  0
 BBZ  CONST_52  C19   C18  C17  C16     0.00   0.0  0
 BBZ  CONST_53  N4    C15  C16  C17   180.00   0.0  0
 BBZ  CONST_54  N3    C14  C19  C18   180.00   0.0  0
 BBZ  CONST_55  N4    C15  C14  N3      0.00   0.0  0
 BBZ  CONST_56  C19   C14  C15  N4    180.00   0.0  0
 BBZ  CONST_57  N5    C18  C19  C14   180.00   0.0  0
 BBZ  CONST_58  N5    C18  C17  C16   180.00   0.0  0
 BBZ  CONST_59  N     C    C2   C3    180.00   0.0  0
 BBZ  CONST_60  N     C    C4   C5    180.00   0.0  0
 BBZ  CONST_61  H3    C3   C2   C     180.00   0.0  0
 BBZ  CONST_62  H5    C5   C4   C     180.00   0.0  0
 BBZ  CONST_63  H2    C2   C3   C1    180.00   0.0  0
 BBZ  CONST_64  H4    C4   C5   C1    180.00   0.0  0
 BBZ  CONST_65  HN2   N2   C6   C1      0.00   0.0  0
 BBZ  CONST_66  H9    C9   C8   C7    180.00   0.0  0
 BBZ  CONST_67  H12   C12  C7   C8    180.00   0.0  0
 BBZ  CONST_68  H10   C10  C9   C8    180.00   0.0  0
 BBZ  CONST_69  HN4   N4   C13  C11     0.00   0.0  0
 BBZ  CONST_70  H16   C16  C15  C14   180.00   0.0  0
 BBZ  CONST_71  H19   C19  C14  C15   180.00   0.0  0
 BBZ  CONST_72  H17   C17  C16  C15   180.00   0.0  0
 BBZ  CONST_73  CN1   N    C    C2      0.00   0.0  0
 BBZ  CONST_74  CN2   N    C    C2    180.00   0.0  0
 BBZ  CONST_75  CN1   N    C    C4    180.00   0.0  0
 BBZ  CONST_76  CN2   N    C    C4      0.00   0.0  0
 BBZ  Var_01    C20   N5   C18  C17    11.90  30.0  2
 BBZ  Var_02    C21   C20  N5   C18   164.25  30.0  1
 BBZ  Var_03    C22   C23  N5   C18  -163.56  30.0  1
 BBZ  Var_04    N6    C21  C20  N5     57.21  30.0  1
 BBZ  Var_05    N6    C22  C23  N5    -56.92  30.0  1
 BBZ  Var_06    C22   N6   C21  C20   -57.93  30.0  1
 BBZ  Var_07    C23   C22  N6   C21    57.65  30.0  1
 BBZ  Var_08    H241  C24  N6   C21  -177.60  30.0  3
 BBZ  Var_09    HN11  CN1  N    C    -176.48  30.0  3
 BBZ  Var_10    HN21  CN2  N    C      63.20  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
 BBZ  plan-1  C    0.020
 BBZ  plan-1  C1   0.020
 BBZ  plan-1  C2   0.020
 BBZ  plan-1  C3   0.020
 BBZ  plan-1  C4   0.020
 BBZ  plan-1  C5   0.020
 BBZ  plan-1  N    0.020
 BBZ  plan-1  C6   0.020
 BBZ  plan-1  H2   0.020
 BBZ  plan-1  H3   0.020
 BBZ  plan-1  H4   0.020
 BBZ  plan-1  H5   0.020
 BBZ  plan-2  C1   0.020
 BBZ  plan-2  C6   0.020
 BBZ  plan-2  C7   0.020
 BBZ  plan-2  C8   0.020
 BBZ  plan-2  C9   0.020
 BBZ  plan-2  C10  0.020
 BBZ  plan-2  C11  0.020
 BBZ  plan-2  C12  0.020
 BBZ  plan-2  N1   0.020
 BBZ  plan-2  N2   0.020
 BBZ  plan-2  C13  0.020
 BBZ  plan-2  H9   0.020
 BBZ  plan-2  H10  0.020
 BBZ  plan-2  H12  0.020
 BBZ  plan-2  HN2  0.020
 BBZ  plan-3  C11  0.020
 BBZ  plan-3  C13  0.020
 BBZ  plan-3  C14  0.020
 BBZ  plan-3  C15  0.020
 BBZ  plan-3  C16  0.020
 BBZ  plan-3  C17  0.020
 BBZ  plan-3  C18  0.020
 BBZ  plan-3  N3   0.020
 BBZ  plan-3  N4   0.020
 BBZ  plan-3  C19  0.020
 BBZ  plan-3  N5   0.020
 BBZ  plan-3  H16  0.020
 BBZ  plan-3  H17  0.020
 BBZ  plan-3  HN4  0.020
 BBZ  plan-3  H19  0.020
 BBZ  plan-4  C    0.020
 BBZ  plan-4  N    0.020
 BBZ  plan-4  CN1  0.020
 BBZ  plan-4  CN2  0.020

