# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 12:23:36 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N,N,3-trimethyl-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(cc6C)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
 MBB  MBB  N,N,3-trimethyl-4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]aniline  ligand  66  35  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MBB
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
 MBB  C     C  CR6   0   0.421   1.0384   0.0712   -8.2166
 MBB  C1    C  CR6   0  -0.054   0.0534   0.0133   -5.5535
 MBB  C2    C  CR16  0  -0.365  -0.1554   0.7333   -7.8702
 MBB  C3    C  CR16  0  -0.284  -0.6195   0.6921   -6.5741
 MBB  C4    C  CR16  0  -0.415   1.7098  -0.6157   -7.1857
 MBB  C5    C  CR6   0   0.110   1.2495  -0.6539   -5.8788
 MBB  N     N  NT    0  -0.504   1.5223   0.0924   -9.4863
 MBB  C6    C  CR5   0   0.436  -0.5021   0.0258   -4.2065
 MBB  C7    C  CR56  0   0.186  -0.7706   0.0149   -2.0861
 MBB  C8    C  CR56  0   0.337  -2.0553   0.1513   -2.6415
 MBB  C9    C  CR16  0  -0.295  -3.1964   0.2407   -1.8555
 MBB  C10   C  CR16  0  -0.326  -3.0190   0.1886   -0.4855
 MBB  C11   C  CR6   0   0.004  -1.7429   0.0508    0.0947
 MBB  C12   C  CR16  0  -0.399  -0.6091  -0.0324   -0.7080
 MBB  N1    N  N     0  -0.483   0.1672  -0.0571   -3.0831
 MBB  N2    N  NR15  0  -0.719  -1.8477   0.1579   -3.9891
 MBB  C13   C  CR5   0   0.476  -1.5750  -0.0022    1.5452
 MBB  C14   C  CR56  0   0.178  -0.7104   0.0158    3.4986
 MBB  C15   C  CR56  0   0.318  -2.0826  -0.2211    3.6771
 MBB  C16   C  CR16  0  -0.307  -2.6299  -0.4053    4.9358
 MBB  C17   C  CR16  0  -0.367  -1.7705  -0.3339    6.0216
 MBB  C18   C  CR6   0   0.348  -0.3856  -0.1055    5.8726
 MBB  N3    N  N     0  -0.494  -0.4288   0.1470    2.1626
 MBB  N4    N  NR15  0  -0.736  -2.6039  -0.2203    2.4079
 MBB  C19   C  CR16  0  -0.435   0.1443   0.0642    4.5942
 MBB  N5    N  NT    0  -0.519   0.4821  -0.0654    6.9758
 MBB  N6    N  NT    0  -0.413   1.9250   0.4540    9.3728
 MBB  C20   C  CH2   0  -0.313  -0.0127  -0.5332    8.2530
 MBB  C21   C  CH2   0  -0.275   1.1486  -0.7558    9.2062
 MBB  C22   C  CH2   0  -0.281   2.4219   0.9095    8.0916
 MBB  C23   C  CH2   0  -0.304   1.2753   1.1451    7.1287
 MBB  C24   C  CH3   0  -0.516   2.9884   0.2843   10.3348
 MBB  CN1   C  CH3   0  -0.539   2.7619  -0.5774   -9.8035
 MBB  CN2   C  CH3   0  -0.538   0.8103   0.8088  -10.5188
 MBB  C25   C  CH3   0  -0.729   2.0507  -1.4311   -4.8736
 MBB  H2    H  HCR6  0   0.270  -0.7197   1.2906   -8.6038
 MBB  H3    H  HCR6  0   0.249  -1.5308   1.2346   -6.3528
 MBB  H4    H  HCR6  0   0.264   2.6257  -1.1471   -7.4064
 MBB  H9    H  HCR6  0   0.271  -4.1830   0.3524   -2.2846
 MBB  H10   H  HCR6  0   0.246  -3.8963   0.2754    0.1425
 MBB  H12   H  HCR6  0   0.253   0.3728  -0.1408   -0.2665
 MBB  HN2   H  HNR5  0   0.422  -2.5654   0.1740   -4.6960
 MBB  H16   H  HCR6  0   0.263  -3.6870  -0.5850    5.0820
 MBB  H17   H  HCR6  0   0.266  -2.1930  -0.4526    7.0096
 MBB  HN4   H  HNR5  0   0.419  -3.5614  -0.4156    2.1655
 MBB  H19   H  HCR6  0   0.254   1.2067   0.2146    4.4477
 MBB  H201  H  HCH2  0   0.248  -0.5320  -1.4838    8.1180
 MBB  H202  H  HCH2  0   0.206  -0.7263   0.1715    8.7089
 MBB  H211  H  HCH2  0   0.190   1.7642  -1.5892    8.8246
 MBB  H212  H  HCH2  0   0.238   0.7534  -1.0650   10.1768
 MBB  H221  H  HCH2  0   0.237   2.9643   1.8483    8.2290
 MBB  H222  H  HCH2  0   0.191   3.1267   0.1877    7.6430
 MBB  H231  H  HCH2  0   0.252   1.6826   1.4500    6.1661
 MBB  H232  H  HCH2  0   0.209   0.6565   1.9761    7.5009
 MBB  H241  H  HCH3  0   0.232   3.5283   1.2238   10.4629
 MBB  H242  H  HCH3  0   0.233   2.5749   0.0028   11.3046
 MBB  H243  H  HCH3  0   0.191   3.7211  -0.4859   10.0470
 MBB  HN11  H  HCH3  0   0.259   2.9870  -0.4360  -10.8564
 MBB  HN12  H  HCH3  0   0.237   3.6028  -0.1809   -9.2278
 MBB  HN13  H  HCH3  0   0.237   2.7083  -1.6539   -9.6196
 MBB  HN21  H  HCH3  0   0.235   0.7346   1.8782  -10.3019
 MBB  HN22  H  HCH3  0   0.259   1.3389   0.7014  -11.4616
 MBB  HN23  H  HCH3  0   0.237  -0.2029   0.4236  -10.6621
 MBB  H251  H  HCH3  0   0.247   2.5375  -0.7730   -4.1552
 MBB  H252  H  HCH3  0   0.241   1.4277  -2.1136   -4.2969
 MBB  H253  H  HCH3  0   0.240   2.8219  -2.0148   -5.3746

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
 MBB  C    C2    aromatic  1.408  0.020  1.408
 MBB  C    C4    aromatic  1.409  0.020  1.409
 MBB  C    N     single    1.359  0.020  1.359
 MBB  C1   C3    aromatic  1.398  0.020  1.398
 MBB  C1   C5    aromatic  1.408  0.020  1.408
 MBB  C1   C6    single    1.457  0.020  1.457
 MBB  C2   C3    aromatic  1.377  0.020  1.377
 MBB  C2   H2    single    0.930  0.020  1.080
 MBB  C3   H3    single    0.930  0.020  1.080
 MBB  C4   C5    aromatic  1.386  0.020  1.386
 MBB  C4   H4    single    0.930  0.020  1.080
 MBB  C5   C25   single    1.502  0.020  1.502
 MBB  N    CN1   single    1.444  0.020  1.444
 MBB  N    CN2   single    1.444  0.020  1.444
 MBB  C6   N1    aromatic  1.310  0.020  1.310
 MBB  C6   N2    aromatic  1.369  0.020  1.369
 MBB  C7   C8    aromatic  1.406  0.020  1.406
 MBB  C7   C12   aromatic  1.388  0.020  1.388
 MBB  C7   N1    aromatic  1.371  0.020  1.371
 MBB  C8   C9    aromatic  1.389  0.020  1.389
 MBB  C8   N2    aromatic  1.364  0.020  1.364
 MBB  C9   C10   aromatic  1.382  0.020  1.382
 MBB  C9   H9    single    0.930  0.020  1.080
 MBB  C10  C11   aromatic  1.409  0.020  1.409
 MBB  C10  H10   single    0.930  0.020  1.080
 MBB  C11  C12   aromatic  1.392  0.020  1.392
 MBB  C11  C13   single    1.461  0.020  1.461
 MBB  C12  H12   single    0.930  0.020  1.080
 MBB  N2   HN2   single    0.860  0.020  1.020
 MBB  C13  N3    aromatic  1.310  0.020  1.310
 MBB  C13  N4    aromatic  1.360  0.020  1.360
 MBB  C14  C15   aromatic  1.404  0.020  1.404
 MBB  C14  N3    aromatic  1.372  0.020  1.372
 MBB  C14  C19   aromatic  1.390  0.020  1.390
 MBB  C15  C16   aromatic  1.385  0.020  1.385
 MBB  C15  N4    aromatic  1.372  0.020  1.372
 MBB  C16  C17   aromatic  1.387  0.020  1.387
 MBB  C16  H16   single    0.930  0.020  1.080
 MBB  C17  C18   aromatic  1.411  0.020  1.411
 MBB  C17  H17   single    0.930  0.020  1.080
 MBB  C18  C19   aromatic  1.394  0.020  1.394
 MBB  C18  N5    single    1.404  0.020  1.404
 MBB  N4   HN4   single    0.860  0.020  1.020
 MBB  C19  H19   single    0.930  0.020  1.080
 MBB  N5   C20   single    1.447  0.020  1.447
 MBB  N5   C23   single    1.455  0.020  1.455
 MBB  N6   C21   single    1.447  0.020  1.447
 MBB  N6   C22   single    1.448  0.020  1.448
 MBB  N6   C24   single    1.444  0.020  1.444
 MBB  C20  C21   single    1.519  0.020  1.519
 MBB  C20  H201  single    0.970  0.020  1.090
 MBB  C20  H202  single    0.970  0.020  1.090
 MBB  C21  H211  single    0.970  0.020  1.090
 MBB  C21  H212  single    0.970  0.020  1.090
 MBB  C22  C23   single    1.516  0.020  1.516
 MBB  C22  H221  single    0.970  0.020  1.090
 MBB  C22  H222  single    0.970  0.020  1.090
 MBB  C23  H231  single    0.970  0.020  1.090
 MBB  C23  H232  single    0.970  0.020  1.090
 MBB  C24  H241  single    0.970  0.020  1.090
 MBB  C24  H242  single    0.970  0.020  1.090
 MBB  C24  H243  single    0.970  0.020  1.090
 MBB  CN1  HN11  single    0.970  0.020  1.090
 MBB  CN1  HN12  single    0.970  0.020  1.090
 MBB  CN1  HN13  single    0.970  0.020  1.090
 MBB  CN2  HN21  single    0.970  0.020  1.090
 MBB  CN2  HN22  single    0.970  0.020  1.090
 MBB  CN2  HN23  single    0.970  0.020  1.090
 MBB  C25  H251  single    0.970  0.020  1.090
 MBB  C25  H252  single    0.970  0.020  1.090
 MBB  C25  H253  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
 MBB  N     C    C4    121.43  3.000
 MBB  N     C    C2    121.62  3.000
 MBB  C4    C    C2    116.95  3.000
 MBB  C6    C1   C5    122.79  3.000
 MBB  C6    C1   C3    119.16  3.000
 MBB  C5    C1   C3    118.05  3.000
 MBB  H2    C2   C3    118.58  3.000
 MBB  H2    C2   C     121.22  3.000
 MBB  C3    C2   C     120.20  3.000
 MBB  H3    C3   C2    117.43  3.000
 MBB  H3    C3   C1    119.91  3.000
 MBB  C2    C3   C1    122.63  3.000
 MBB  H4    C4   C5    117.39  3.000
 MBB  H4    C4   C     119.58  3.000
 MBB  C5    C4   C     123.02  3.000
 MBB  C25   C5   C4    117.91  3.000
 MBB  C25   C5   C1    122.94  3.000
 MBB  C4    C5   C1    119.14  3.000
 MBB  CN2   N    CN1   119.75  3.000
 MBB  CN2   N    C     120.01  3.000
 MBB  CN1   N    C     120.24  3.000
 MBB  N2    C6   N1    111.84  3.000
 MBB  N2    C6   C1    121.47  3.000
 MBB  N1    C6   C1    126.68  3.000
 MBB  N1    C7   C12   129.84  3.000
 MBB  N1    C7   C8    110.05  3.000
 MBB  C12   C7   C8    120.11  3.000
 MBB  N2    C8   C9    133.18  3.000
 MBB  N2    C8   C7    104.58  3.000
 MBB  C9    C8   C7    122.24  3.000
 MBB  H9    C9   C10   120.93  3.000
 MBB  H9    C9   C8    122.12  3.000
 MBB  C10   C9   C8    116.94  3.000
 MBB  H10   C10  C11   120.21  3.000
 MBB  H10   C10  C9    117.90  3.000
 MBB  C11   C10  C9    121.88  3.000
 MBB  C13   C11  C12   118.48  3.000
 MBB  C13   C11  C10   121.10  3.000
 MBB  C12   C11  C10   120.42  3.000
 MBB  H12   C12  C11   120.66  3.000
 MBB  H12   C12  C7    120.93  3.000
 MBB  C11   C12  C7    118.41  3.000
 MBB  C7    N1   C6    105.71  3.000
 MBB  HN2   N2   C8    125.81  3.000
 MBB  HN2   N2   C6    126.17  3.000
 MBB  C8    N2   C6    107.82  3.000
 MBB  N4    C13  N3    112.40  3.000
 MBB  N4    C13  C11   123.26  3.000
 MBB  N3    C13  C11   124.34  3.000
 MBB  C19   C14  N3    129.64  3.000
 MBB  C19   C14  C15   120.44  3.000
 MBB  N3    C14  C15   109.92  3.000
 MBB  N4    C15  C16   133.68  3.000
 MBB  N4    C15  C14   104.70  3.000
 MBB  C16   C15  C14   121.62  3.000
 MBB  H16   C16  C17   120.54  3.000
 MBB  H16   C16  C15   122.07  3.000
 MBB  C17   C16  C15   117.38  3.000
 MBB  H17   C17  C18   119.85  3.000
 MBB  H17   C17  C16   117.88  3.000
 MBB  C18   C17  C16   122.26  3.000
 MBB  N5    C18  C19   118.82  3.000
 MBB  N5    C18  C17   121.87  3.000
 MBB  C19   C18  C17   119.30  3.000
 MBB  C14   N3   C13   105.57  3.000
 MBB  HN4   N4   C15   125.73  3.000
 MBB  HN4   N4   C13   126.70  3.000
 MBB  C15   N4   C13   107.42  3.000
 MBB  H19   C19  C18   120.92  3.000
 MBB  H19   C19  C14   120.09  3.000
 MBB  C18   C19  C14   118.99  3.000
 MBB  C23   N5   C20   111.25  3.000
 MBB  C23   N5   C18   116.30  3.000
 MBB  C20   N5   C18   118.22  3.000
 MBB  C24   N6   C22   111.95  3.000
 MBB  C24   N6   C21   111.94  3.000
 MBB  C22   N6   C21   110.20  3.000
 MBB  H202  C20  H201  107.47  3.000
 MBB  H202  C20  C21   109.23  3.000
 MBB  H201  C20  C21   108.28  3.000
 MBB  H202  C20  N5    112.33  3.000
 MBB  H201  C20  N5    109.57  3.000
 MBB  C21   C20  N5    109.86  3.000
 MBB  H212  C21  H211  107.16  3.000
 MBB  H212  C21  C20   108.81  3.000
 MBB  H211  C21  C20   108.67  3.000
 MBB  H212  C21  N6    109.16  3.000
 MBB  H211  C21  N6    111.82  3.000
 MBB  C20   C21  N6    111.10  3.000
 MBB  H222  C22  H221  107.21  3.000
 MBB  H222  C22  C23   109.05  3.000
 MBB  H221  C22  C23   108.77  3.000
 MBB  H222  C22  N6    111.90  3.000
 MBB  H221  C22  N6    109.23  3.000
 MBB  C23   C22  N6    110.58  3.000
 MBB  H232  C23  H231  107.32  3.000
 MBB  H232  C23  C22   109.13  3.000
 MBB  H231  C23  C22   108.80  3.000
 MBB  H232  C23  N5    110.92  3.000
 MBB  H231  C23  N5    110.12  3.000
 MBB  C22   C23  N5    110.47  3.000
 MBB  H243  C24  H242  107.69  3.000
 MBB  H243  C24  H241  107.67  3.000
 MBB  H242  C24  H241  107.77  3.000
 MBB  H243  C24  N6    113.45  3.000
 MBB  H242  C24  N6    110.08  3.000
 MBB  H241  C24  N6    109.97  3.000
 MBB  HN13  CN1  HN12  107.82  3.000
 MBB  HN13  CN1  HN11  107.54  3.000
 MBB  HN12  CN1  HN11  107.69  3.000
 MBB  HN13  CN1  N     112.19  3.000
 MBB  HN12  CN1  N     112.10  3.000
 MBB  HN11  CN1  N     109.30  3.000
 MBB  HN23  CN2  HN22  107.60  3.000
 MBB  HN23  CN2  HN21  107.84  3.000
 MBB  HN22  CN2  HN21  107.60  3.000
 MBB  HN23  CN2  N     112.07  3.000
 MBB  HN22  CN2  N     109.36  3.000
 MBB  HN21  CN2  N     112.16  3.000
 MBB  H253  C25  H252  108.22  3.000
 MBB  H253  C25  H251  108.11  3.000
 MBB  H252  C25  H251  106.56  3.000
 MBB  H253  C25  C5    110.31  3.000
 MBB  H252  C25  C5    111.93  3.000
 MBB  H251  C25  C5    111.54  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
 MBB  CONST_01  C1    C3   C2   C       0.00   0.0  0
 MBB  CONST_02  C1    C5   C4   C       0.00   0.0  0
 MBB  CONST_03  C7    N1   C6   C1    180.00   0.0  0
 MBB  CONST_04  C8    N2   C6   C1    180.00   0.0  0
 MBB  CONST_05  C5    C4   C    C2      0.00   0.0  0
 MBB  CONST_06  C5    C1   C3   C2      0.00   0.0  0
 MBB  CONST_07  C6    C1   C3   C2    180.00   0.0  0
 MBB  CONST_08  C4    C5   C1   C3      0.00   0.0  0
 MBB  CONST_11  C4    C    C2   C3      0.00   0.0  0
 MBB  CONST_12  C6    C1   C5   C4    180.00   0.0  0
 MBB  CONST_15  C8    C7   N1   C6      0.00   0.0  0
 MBB  CONST_16  C12   C7   N1   C6    180.00   0.0  0
 MBB  CONST_17  C7    C8   N2   C6      0.00   0.0  0
 MBB  CONST_18  C9    C8   N2   C6    180.00   0.0  0
 MBB  CONST_19  C10   C9   C8   C7      0.00   0.0  0
 MBB  CONST_20  C10   C11  C12  C7      0.00   0.0  0
 MBB  CONST_21  C13   C11  C12  C7    180.00   0.0  0
 MBB  CONST_22  N2    C6   N1   C7      0.00   0.0  0
 MBB  CONST_23  C11   C12  C7   C8      0.00   0.0  0
 MBB  CONST_24  C11   C10  C9   C8      0.00   0.0  0
 MBB  CONST_25  N1    C6   N2   C8      0.00   0.0  0
 MBB  CONST_26  C12   C7   C8   C9      0.00   0.0  0
 MBB  CONST_27  N1    C7   C8   C9    180.00   0.0  0
 MBB  CONST_28  C12   C11  C10  C9      0.00   0.0  0
 MBB  CONST_29  C13   C11  C10  C9    180.00   0.0  0
 MBB  CONST_30  N2    C8   C9   C10   180.00   0.0  0
 MBB  CONST_31  N3    C13  C11  C10   180.00   0.0  0
 MBB  CONST_32  N4    C13  C11  C10     0.00   0.0  0
 MBB  CONST_33  N1    C7   C12  C11   180.00   0.0  0
 MBB  CONST_34  C14   N3   C13  C11   180.00   0.0  0
 MBB  CONST_35  C15   N4   C13  C11   180.00   0.0  0
 MBB  CONST_36  N2    C8   C7   C12   180.00   0.0  0
 MBB  CONST_37  N3    C13  C11  C12     0.00   0.0  0
 MBB  CONST_38  N4    C13  C11  C12   180.00   0.0  0
 MBB  CONST_39  N2    C8   C7   N1      0.00   0.0  0
 MBB  CONST_40  C15   C14  N3   C13     0.00   0.0  0
 MBB  CONST_41  C19   C14  N3   C13   180.00   0.0  0
 MBB  CONST_42  C14   C15  N4   C13     0.00   0.0  0
 MBB  CONST_43  C16   C15  N4   C13   180.00   0.0  0
 MBB  CONST_44  C17   C16  C15  C14     0.00   0.0  0
 MBB  CONST_45  N4    C13  N3   C14     0.00   0.0  0
 MBB  CONST_46  C17   C18  C19  C14     0.00   0.0  0
 MBB  CONST_47  C18   C19  C14  C15     0.00   0.0  0
 MBB  CONST_48  C18   C17  C16  C15     0.00   0.0  0
 MBB  CONST_49  N3    C13  N4   C15     0.00   0.0  0
 MBB  CONST_50  N3    C14  C15  C16   180.00   0.0  0
 MBB  CONST_51  C19   C14  C15  C16     0.00   0.0  0
 MBB  CONST_52  C19   C18  C17  C16     0.00   0.0  0
 MBB  CONST_53  N4    C15  C16  C17   180.00   0.0  0
 MBB  CONST_54  N3    C14  C19  C18   180.00   0.0  0
 MBB  CONST_55  N4    C15  C14  N3      0.00   0.0  0
 MBB  CONST_56  C19   C14  C15  N4    180.00   0.0  0
 MBB  CONST_57  N5    C18  C19  C14   180.00   0.0  0
 MBB  CONST_58  N5    C18  C17  C16   180.00   0.0  0
 MBB  CONST_59  C25   C5   C4   C     180.00   0.0  0
 MBB  CONST_60  C25   C5   C1   C3    180.00   0.0  0
 MBB  CONST_61  N     C    C2   C3    180.00   0.0  0
 MBB  CONST_62  N     C    C4   C5    180.00   0.0  0
 MBB  CONST_63  C25   C5   C1   C6      0.00   0.0  0
 MBB  CONST_64  H3    C3   C2   C     180.00   0.0  0
 MBB  CONST_65  H2    C2   C3   C1    180.00   0.0  0
 MBB  CONST_66  H4    C4   C5   C1    180.00   0.0  0
 MBB  CONST_67  HN2   N2   C6   C1      0.00   0.0  0
 MBB  CONST_68  H9    C9   C8   C7    180.00   0.0  0
 MBB  CONST_69  H12   C12  C7   C8    180.00   0.0  0
 MBB  CONST_70  H10   C10  C9   C8    180.00   0.0  0
 MBB  CONST_71  HN4   N4   C13  C11     0.00   0.0  0
 MBB  CONST_72  H16   C16  C15  C14   180.00   0.0  0
 MBB  CONST_73  H19   C19  C14  C15   180.00   0.0  0
 MBB  CONST_74  H17   C17  C16  C15   180.00   0.0  0
 MBB  CONST_75  CN1   N    C    C2    180.00   0.0  0
 MBB  CONST_76  CN2   N    C    C2      0.00   0.0  0
 MBB  CONST_77  CN1   N    C    C4      0.00   0.0  0
 MBB  CONST_78  CN2   N    C    C4    180.00   0.0  0
 MBB  Var_01    C20   N5   C18  C17    12.52  30.0  2
 MBB  Var_02    C21   C20  N5   C18   165.07  30.0  1
 MBB  Var_03    C22   C23  N5   C18  -163.97  30.0  1
 MBB  Var_04    N6    C21  C20  N5     57.28  30.0  1
 MBB  Var_05    N6    C22  C23  N5    -56.91  30.0  1
 MBB  Var_06    C22   N6   C21  C20   -58.05  30.0  1
 MBB  Var_07    C23   C22  N6   C21    57.63  30.0  1
 MBB  Var_08    H251  C25  C5   C1    -70.64  30.0  2
 MBB  Var_09    H241  C24  N6   C21  -177.89  30.0  3
 MBB  Var_10    HN11  CN1  N    C    -179.18  30.0  3
 MBB  Var_11    HN21  CN2  N    C      61.45  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
 MBB  plan-1  C    0.020
 MBB  plan-1  C1   0.020
 MBB  plan-1  C2   0.020
 MBB  plan-1  C3   0.020
 MBB  plan-1  C4   0.020
 MBB  plan-1  C5   0.020
 MBB  plan-1  N    0.020
 MBB  plan-1  C6   0.020
 MBB  plan-1  C25  0.020
 MBB  plan-1  H2   0.020
 MBB  plan-1  H3   0.020
 MBB  plan-1  H4   0.020
 MBB  plan-2  C1   0.020
 MBB  plan-2  C6   0.020
 MBB  plan-2  C7   0.020
 MBB  plan-2  C8   0.020
 MBB  plan-2  C9   0.020
 MBB  plan-2  C10  0.020
 MBB  plan-2  C11  0.020
 MBB  plan-2  C12  0.020
 MBB  plan-2  N1   0.020
 MBB  plan-2  N2   0.020
 MBB  plan-2  C13  0.020
 MBB  plan-2  H9   0.020
 MBB  plan-2  H10  0.020
 MBB  plan-2  H12  0.020
 MBB  plan-2  HN2  0.020
 MBB  plan-3  C11  0.020
 MBB  plan-3  C13  0.020
 MBB  plan-3  C14  0.020
 MBB  plan-3  C15  0.020
 MBB  plan-3  C16  0.020
 MBB  plan-3  C17  0.020
 MBB  plan-3  C18  0.020
 MBB  plan-3  N3   0.020
 MBB  plan-3  N4   0.020
 MBB  plan-3  C19  0.020
 MBB  plan-3  N5   0.020
 MBB  plan-3  H16  0.020
 MBB  plan-3  H17  0.020
 MBB  plan-3  HN4  0.020
 MBB  plan-3  H19  0.020
 MBB  plan-4  C    0.020
 MBB  plan-4  N    0.020
 MBB  plan-4  CN1  0.020
 MBB  plan-4  CN2  0.020

