# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:15:36 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: "4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
#
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
 7B2  7B2  "4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde"
  ligand  67  38  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7B2
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
 7B2  N    N   N     0  -0.308   1.6894  -1.0484   1.5193
 7B2  C    C   CH3   0  -0.759   7.3721  -1.1834  -0.7616
 7B2  O    O   O     0  -0.416   6.3816   1.5519   0.4550
 7B2  CL   CL  CL    0  -0.049  -5.6703   1.1691  -1.2210
 7B2  N2   N   NR6   1  -0.259  -2.8943   0.7816   1.3623
 7B2  C18  C   CR6   0   0.050  -4.5021   0.4481  -0.1970
 7B2  C17  C   CR56  0   0.113  -4.3117  -0.9521  -0.1718
 7B2  C15  C   CR5   0   0.352  -4.8279  -2.0608  -0.8008
 7B2  C16  C   CH3   0  -0.747  -5.8863  -2.2383  -1.8234
 7B2  N3   N   NR5   0  -0.503  -4.1433  -3.1387  -0.2937
 7B2  C14  C   CH3   0  -0.542  -4.4116  -4.4995  -0.7224
 7B2  C12  C   CR5   0   0.369  -3.2158  -2.7914   0.6243
 7B2  C13  C   CH3   0  -0.753  -2.3195  -3.7445   1.3182
 7B2  C11  C   CR56  0  -0.074  -3.2942  -1.4120   0.7336
 7B2  C10  C   CR16  0   0.071  -2.5958  -0.4915   1.4957
 7B2  N4   N   N     0  -0.213  -3.8273   1.2725   0.5262
 7B2  C9   C   CH2   0  -0.460  -2.1294   1.8295   2.0566
 7B2  C8   C   CR5   0   0.352  -1.1720   2.4730   1.1244
 7B2  N5   N   NR5   0  -0.520  -1.3698   3.6690   0.4774
 7B2  C19  C   CH3   0  -0.555  -2.5244   4.5214   0.6885
 7B2  C20  C   CR5   0   0.339  -0.3281   3.9621  -0.3387
 7B2  C21  C   CH3   0  -0.751  -0.2431   5.1993  -1.1545
 7B2  C22  C   CR56  0  -0.069   0.5750   2.9137  -0.2303
 7B2  C7   C   CR56  0  -0.027   0.0321   1.9849   0.6945
 7B2  C23  C   CR16  0  -0.127   1.8281   2.6384  -0.8469
 7B2  N6   N   N     0  -0.244   2.5214   1.5758  -0.6111
 7B2  N7   N   N     0  -0.405   1.9843   0.7121   0.2832
 7B2  C6   C   CR56  0   0.419   0.7917   0.8119   0.9441
 7B2  N1   N   N     0  -0.357   0.6086  -0.2498   1.6829
 7B2  C5   C   CR5   0   0.292   2.5180  -0.4826   0.6793
 7B2  C4   C   CR5   0  -0.032   3.7662  -1.0326   0.1916
 7B2  C2   C   CR5   0  -0.146   5.0407  -0.3801   0.1011
 7B2  C3   C   C1    0   0.055   5.3315   0.9498   0.5848
 7B2  C24  C   CR5   0   0.333   3.9213  -2.3061  -0.2900
 7B2  C25  C   CH3   0  -0.750   2.9363  -3.4042  -0.4626
 7B2  N8   N   NR5   0  -0.506   5.2355  -2.4453  -0.6620
 7B2  C26  C   CH3   0  -0.538   5.7797  -3.6452  -1.2626
 7B2  C1   C   CR5   0   0.360   5.9247  -1.2977  -0.4467
 7B2  H1   H   HCH3  0   0.261   7.5691  -1.4049  -1.8119
 7B2  H2   H   HCH3  0   0.275   7.7256  -0.1786  -0.5580
 7B2  H3   H   HCH3  0   0.260   7.9672  -1.8783  -0.1653
 7B2  H4   H   HCH3  0   0.270  -5.4967  -2.7257  -2.7186
 7B2  H5   H   HCH3  0   0.274  -6.7058  -2.8514  -1.4445
 7B2  H6   H   HCH3  0   0.272  -6.3005  -1.2818  -2.1226
 7B2  H7   H   HCH3  0   0.282  -4.2405  -4.5929  -1.7924
 7B2  H8   H   HCH3  0   0.295  -3.7539  -5.1880  -0.2040
 7B2  H9   H   HCH3  0   0.285  -5.4431  -4.7626  -0.4987
 7B2  H10  H   HCH3  0   0.280  -1.7125  -4.3112   0.6116
 7B2  H11  H   HCH3  0   0.274  -1.6405  -3.2064   1.9761
 7B2  H12  H   HCH3  0   0.283  -2.8782  -4.4555   1.9281
 7B2  H13  H   HCR6  0   0.342  -1.7984  -0.7413   2.1824
 7B2  H14  H   HCH2  0   0.338  -2.8428   2.5231   2.4975
 7B2  H15  H   HCH2  0   0.317  -1.5943   1.3484   2.8733
 7B2  H16  H   HCH3  0   0.276  -2.4712   5.0029   1.6635
 7B2  H17  H   HCH3  0   0.287  -2.5592   5.2882  -0.0782
 7B2  H18  H   HCH3  0   0.275  -3.4366   3.9345   0.6244
 7B2  H19  H   HCH3  0   0.271  -0.2420   6.0966  -0.5340
 7B2  H20  H   HCH3  0   0.270   0.6778   5.1989  -1.7337
 7B2  H21  H   HCH3  0   0.270  -1.0734   5.2819  -1.8576
 7B2  H22  H   HCR6  0   0.286   2.2674   3.3217  -1.5632
 7B2  H23  H   H     0   0.171   4.5018   1.4222   1.1378
 7B2  H24  H   HCH3  0   0.259   3.1930  -4.2758   0.1431
 7B2  H25  H   HCH3  0   0.263   1.9480  -3.0721  -0.1555
 7B2  H26  H   HCH3  0   0.256   2.8771  -3.7347  -1.5012
 7B2  H27  H   HCH3  0   0.266   5.5892  -3.6652  -2.3353
 7B2  H28  H   HCH3  0   0.277   6.8516  -3.6943  -1.0959
 7B2  H29  H   HCH3  0   0.271   5.3289  -4.5243  -0.8102

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
 7B2  C13  C12  single    1.481  0.020  1.481
 7B2  C14  N3   single    1.452  0.020  1.452
 7B2  C12  N3   aromatic  1.350  0.020  1.350
 7B2  C12  C11  aromatic  1.386  0.020  1.386
 7B2  N3   C15  aromatic  1.374  0.020  1.374
 7B2  N    N1   aromatic  1.354  0.020  1.354
 7B2  N    C5   aromatic  1.308  0.020  1.308
 7B2  C11  C10  aromatic  1.384  0.020  1.384
 7B2  C11  C17  aromatic  1.438  0.020  1.438
 7B2  C25  C24  single    1.485  0.020  1.485
 7B2  C15  C16  single    1.482  0.020  1.482
 7B2  C15  C17  aromatic  1.375  0.020  1.375
 7B2  C10  N2   aromatic  1.314  0.020  1.314
 7B2  N1   C6   aromatic  1.306  0.020  1.306
 7B2  C26  N8   single    1.448  0.020  1.448
 7B2  C24  N8   aromatic  1.373  0.020  1.373
 7B2  C24  C4   aromatic  1.370  0.020  1.370
 7B2  C17  C18  aromatic  1.413  0.020  1.413
 7B2  N8   C1   aromatic  1.356  0.020  1.356
 7B2  C5   C4   single    1.449  0.020  1.449
 7B2  C5   N7   aromatic  1.367  0.020  1.367
 7B2  C4   C2   aromatic  1.435  0.020  1.435
 7B2  N2   C9   single    1.471  0.020  1.471
 7B2  N2   N4   aromatic  1.346  0.020  1.346
 7B2  C1   C2   aromatic  1.387  0.020  1.387
 7B2  C1   C    single    1.486  0.020  1.486
 7B2  C2   C3   single    1.445  0.020  1.445
 7B2  C9   C8   single    1.483  0.020  1.483
 7B2  C6   N7   aromatic  1.367  0.020  1.367
 7B2  C6   C7   aromatic  1.420  0.020  1.420
 7B2  O    C3   double    1.217  0.020  1.217
 7B2  C18  N4   aromatic  1.288  0.020  1.288
 7B2  C18  CL   single    1.713  0.020  1.713
 7B2  N7   N6   aromatic  1.354  0.020  1.354
 7B2  C7   C8   aromatic  1.369  0.020  1.369
 7B2  C7   C22  aromatic  1.419  0.020  1.419
 7B2  C8   N5   aromatic  1.374  0.020  1.374
 7B2  N6   C23  aromatic  1.290  0.020  1.290
 7B2  N5   C19  single    1.451  0.020  1.451
 7B2  N5   C20  aromatic  1.355  0.020  1.355
 7B2  C22  C23  aromatic  1.423  0.020  1.423
 7B2  C22  C20  aromatic  1.388  0.020  1.388
 7B2  C20  C21  single    1.484  0.020  1.484
 7B2  C    H1   single    0.970  0.020  1.090
 7B2  C    H2   single    0.970  0.020  1.090
 7B2  C    H3   single    0.970  0.020  1.090
 7B2  C16  H4   single    0.970  0.020  1.090
 7B2  C16  H5   single    0.970  0.020  1.090
 7B2  C16  H6   single    0.970  0.020  1.090
 7B2  C14  H7   single    0.970  0.020  1.090
 7B2  C14  H8   single    0.970  0.020  1.090
 7B2  C14  H9   single    0.970  0.020  1.090
 7B2  C13  H10  single    0.970  0.020  1.090
 7B2  C13  H11  single    0.970  0.020  1.090
 7B2  C13  H12  single    0.970  0.020  1.090
 7B2  C10  H13  single    0.930  0.020  1.080
 7B2  C9   H14  single    0.970  0.020  1.090
 7B2  C9   H15  single    0.970  0.020  1.090
 7B2  C19  H16  single    0.970  0.020  1.090
 7B2  C19  H17  single    0.970  0.020  1.090
 7B2  C19  H18  single    0.970  0.020  1.090
 7B2  C21  H19  single    0.970  0.020  1.090
 7B2  C21  H20  single    0.970  0.020  1.090
 7B2  C21  H21  single    0.970  0.020  1.090
 7B2  C23  H22  single    0.930  0.020  1.080
 7B2  C3   H23  single    0.930  0.020  1.080
 7B2  C25  H24  single    0.970  0.020  1.090
 7B2  C25  H25  single    0.970  0.020  1.090
 7B2  C25  H26  single    0.970  0.020  1.090
 7B2  C26  H27  single    0.970  0.020  1.090
 7B2  C26  H28  single    0.970  0.020  1.090
 7B2  C26  H29  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
 7B2  C5   N    N1   109.15  3.000
 7B2  H3   C    H2   108.03  3.000
 7B2  H3   C    H1   107.34  3.000
 7B2  H2   C    H1   108.05  3.000
 7B2  H3   C    C1   111.49  3.000
 7B2  H2   C    C1   110.42  3.000
 7B2  H1   C    C1   111.36  3.000
 7B2  C9   N2   N4   113.19  3.000
 7B2  N4   N2   C10  125.02  3.000
 7B2  C9   N2   C10  121.59  3.000
 7B2  N4   C18  C17  123.62  3.000
 7B2  N4   C18  CL   115.07  3.000
 7B2  C17  C18  CL   121.31  3.000
 7B2  C11  C17  C15  107.21  3.000
 7B2  C15  C17  C18  137.73  3.000
 7B2  C11  C17  C18  115.06  3.000
 7B2  N3   C15  C16  121.09  3.000
 7B2  C16  C15  C17  132.85  3.000
 7B2  N3   C15  C17  106.06  3.000
 7B2  H6   C16  H5   107.73  3.000
 7B2  H6   C16  H4   107.69  3.000
 7B2  H5   C16  H4   107.58  3.000
 7B2  H6   C16  C15  110.94  3.000
 7B2  H5   C16  C15  111.34  3.000
 7B2  H4   C16  C15  111.38  3.000
 7B2  C12  N3   C14  124.66  3.000
 7B2  C12  N3   C15  113.04  3.000
 7B2  C14  N3   C15  122.30  3.000
 7B2  H9   C14  H8   108.87  3.000
 7B2  H9   C14  H7   109.31  3.000
 7B2  H8   C14  H7   108.68  3.000
 7B2  H9   C14  N3   109.95  3.000
 7B2  H8   C14  N3   110.00  3.000
 7B2  H7   C14  N3   110.00  3.000
 7B2  C11  C12  C13  129.63  3.000
 7B2  C11  C12  N3   105.71  3.000
 7B2  C13  C12  N3   124.66  3.000
 7B2  H12  C13  H11  107.70  3.000
 7B2  H12  C13  H10  107.98  3.000
 7B2  H11  C13  H10  107.55  3.000
 7B2  H12  C13  C12  111.81  3.000
 7B2  H11  C13  C12  110.05  3.000
 7B2  H10  C13  C12  111.58  3.000
 7B2  C10  C11  C12  132.59  3.000
 7B2  C10  C11  C17  119.41  3.000
 7B2  C12  C11  C17  107.98  3.000
 7B2  H13  C10  C11  124.61  3.000
 7B2  H13  C10  N2   117.10  3.000
 7B2  C11  C10  N2   118.27  3.000
 7B2  C18  N4   N2   118.61  3.000
 7B2  H15  C9   H14  107.46  3.000
 7B2  H15  C9   C8   110.24  3.000
 7B2  H14  C9   C8   113.66  3.000
 7B2  H15  C9   N2   107.14  3.000
 7B2  H14  C9   N2   107.72  3.000
 7B2  C8   C9   N2   110.36  3.000
 7B2  C7   C8   N5   106.81  3.000
 7B2  N5   C8   C9   125.50  3.000
 7B2  C7   C8   C9   127.64  3.000
 7B2  C20  N5   C19  124.91  3.000
 7B2  C20  N5   C8   111.17  3.000
 7B2  C19  N5   C8   123.88  3.000
 7B2  H18  C19  H17  108.25  3.000
 7B2  H18  C19  H16  109.43  3.000
 7B2  H17  C19  H16  108.78  3.000
 7B2  H18  C19  N5   110.01  3.000
 7B2  H17  C19  N5   109.76  3.000
 7B2  H16  C19  N5   110.57  3.000
 7B2  C22  C20  C21  129.43  3.000
 7B2  C21  C20  N5   123.73  3.000
 7B2  C22  C20  N5   106.84  3.000
 7B2  H21  C21  H20  107.53  3.000
 7B2  H21  C21  H19  107.76  3.000
 7B2  H20  C21  H19  107.59  3.000
 7B2  H21  C21  C20  111.94  3.000
 7B2  H20  C21  C20  109.92  3.000
 7B2  H19  C21  C20  111.90  3.000
 7B2  C23  C22  C7   119.51  3.000
 7B2  C23  C22  C20  133.24  3.000
 7B2  C7   C22  C20  107.24  3.000
 7B2  C6   C7   C22  116.79  3.000
 7B2  C22  C7   C8   107.94  3.000
 7B2  C6   C7   C8   135.25  3.000
 7B2  H22  C23  N6   114.99  3.000
 7B2  H22  C23  C22  121.43  3.000
 7B2  N6   C23  C22  123.58  3.000
 7B2  N7   N6   C23  115.64  3.000
 7B2  C5   N7   C6   105.33  3.000
 7B2  C6   N7   N6   128.21  3.000
 7B2  C5   N7   N6   126.43  3.000
 7B2  N1   C6   N7   109.65  3.000
 7B2  N7   C6   C7   116.24  3.000
 7B2  N1   C6   C7   134.10  3.000
 7B2  C6   N1   N    107.40  3.000
 7B2  C4   C5   N7   124.79  3.000
 7B2  N7   C5   N    108.46  3.000
 7B2  C4   C5   N    126.70  3.000
 7B2  C24  C4   C2   107.45  3.000
 7B2  C2   C4   C5   127.88  3.000
 7B2  C24  C4   C5   124.66  3.000
 7B2  C1   C2   C3   127.81  3.000
 7B2  C3   C2   C4   125.19  3.000
 7B2  C1   C2   C4   106.87  3.000
 7B2  H23  C3   C2   114.24  3.000
 7B2  H23  C3   O    119.36  3.000
 7B2  C2   C3   O    126.38  3.000
 7B2  N8   C24  C25  121.90  3.000
 7B2  N8   C24  C4   107.32  3.000
 7B2  C25  C24  C4   130.76  3.000
 7B2  H26  C25  H25  108.18  3.000
 7B2  H26  C25  H24  107.39  3.000
 7B2  H25  C25  H24  107.50  3.000
 7B2  H26  C25  C24  111.75  3.000
 7B2  H25  C25  C24  110.14  3.000
 7B2  H24  C25  C24  111.70  3.000
 7B2  C1   N8   C26  125.19  3.000
 7B2  C1   N8   C24  110.96  3.000
 7B2  C26  N8   C24  123.79  3.000
 7B2  H29  C26  H28  108.00  3.000
 7B2  H29  C26  H27  108.81  3.000
 7B2  H28  C26  H27  108.84  3.000
 7B2  H29  C26  N8   109.98  3.000
 7B2  H28  C26  N8   110.17  3.000
 7B2  H27  C26  N8   110.97  3.000
 7B2  N8   C1   C2   107.38  3.000
 7B2  C2   C1   C    130.83  3.000
 7B2  N8   C1   C    121.78  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
 7B2  CONST_01  N7   C6   N1   N       0.00   0.0  0
 7B2  CONST_02  C7   C6   N1   N     180.00   0.0  0
 7B2  CONST_05  C6   N7   C5   N       0.00   0.0  0
 7B2  CONST_06  N6   N7   C5   N     180.00   0.0  0
 7B2  CONST_07  C12  C11  C10  N2    180.00   0.0  0
 7B2  CONST_08  C17  C11  C10  N2      0.00   0.0  0
 7B2  CONST_09  C17  C18  N4   N2      0.00   0.0  0
 7B2  CONST_10  C12  C11  C17  C18   180.00   0.0  0
 7B2  CONST_11  C10  C11  C17  C18     0.00   0.0  0
 7B2  CONST_12  N3   C15  C17  C18   180.00   0.0  0
 7B2  CONST_13  C10  N2   N4   C18     0.00   0.0  0
 7B2  CONST_14  N3   C12  C11  C17     0.00   0.0  0
 7B2  CONST_15  C12  N3   C15  C17     0.00   0.0  0
 7B2  CONST_16  C11  C12  N3   C15     0.00   0.0  0
 7B2  CONST_17  C12  C11  C17  C15     0.00   0.0  0
 7B2  CONST_18  C10  C11  C17  C15   180.00   0.0  0
 7B2  CONST_19  N4   C18  C17  C15   180.00   0.0  0
 7B2  CONST_20  C10  C11  C12  N3    180.00   0.0  0
 7B2  CONST_21  C11  C17  C15  N3      0.00   0.0  0
 7B2  CONST_22  N4   N2   C10  C11     0.00   0.0  0
 7B2  CONST_23  N4   C18  C17  C11     0.00   0.0  0
 7B2  CONST_24  N1   C6   C7   C8      0.00   0.0  0
 7B2  CONST_25  N7   C6   C7   C8    180.00   0.0  0
 7B2  CONST_26  C23  C22  C7   C8    180.00   0.0  0
 7B2  CONST_27  C20  C22  C7   C8      0.00   0.0  0
 7B2  CONST_28  C22  C20  N5   C8      0.00   0.0  0
 7B2  CONST_29  C6   C7   C8   N5    180.00   0.0  0
 7B2  CONST_30  C22  C7   C8   N5      0.00   0.0  0
 7B2  CONST_31  C7   C22  C20  N5      0.00   0.0  0
 7B2  CONST_32  C23  C22  C20  N5    180.00   0.0  0
 7B2  CONST_33  C7   C8   N5   C20     0.00   0.0  0
 7B2  CONST_34  C6   C7   C22  C20   180.00   0.0  0
 7B2  CONST_35  N6   C23  C22  C20   180.00   0.0  0
 7B2  CONST_36  N1   C6   C7   C22   180.00   0.0  0
 7B2  CONST_37  N7   C6   C7   C22     0.00   0.0  0
 7B2  CONST_38  N7   N6   C23  C22     0.00   0.0  0
 7B2  CONST_39  C5   N7   C6   C7    180.00   0.0  0
 7B2  CONST_40  N6   N7   C6   C7      0.00   0.0  0
 7B2  CONST_41  N6   C23  C22  C7      0.00   0.0  0
 7B2  CONST_42  C5   N7   N6   C23   180.00   0.0  0
 7B2  CONST_43  C6   N7   N6   C23     0.00   0.0  0
 7B2  CONST_44  C6   C7   C22  C23     0.00   0.0  0
 7B2  CONST_45  C4   C5   N7   N6      0.00   0.0  0
 7B2  CONST_46  N1   C6   N7   N6    180.00   0.0  0
 7B2  CONST_47  N1   N    C5   N7      0.00   0.0  0
 7B2  CONST_50  C5   N    N1   C6      0.00   0.0  0
 7B2  CONST_51  C4   C5   N7   C6    180.00   0.0  0
 7B2  CONST_52  C4   C5   N    N1    180.00   0.0  0
 7B2  CONST_53  C5   N7   C6   N1      0.00   0.0  0
 7B2  CONST_54  N8   C24  C4   C5    180.00   0.0  0
 7B2  CONST_55  C1   C2   C4   C5    180.00   0.0  0
 7B2  CONST_56  C1   N8   C24  C4      0.00   0.0  0
 7B2  CONST_57  N8   C1   C2   C4      0.00   0.0  0
 7B2  CONST_58  N8   C24  C4   C2      0.00   0.0  0
 7B2  CONST_59  C24  N8   C1   C2      0.00   0.0  0
 7B2  CONST_60  C1   C2   C4   C24     0.00   0.0  0
 7B2  CONST_61  C24  N8   C1   C     180.00   0.0  0
 7B2  CONST_62  C4   C2   C1   C     180.00   0.0  0
 7B2  CONST_63  C11  C17  C18  CL    180.00   0.0  0
 7B2  CONST_64  C15  C17  C18  CL      0.00   0.0  0
 7B2  CONST_65  N2   N4   C18  CL    180.00   0.0  0
 7B2  CONST_66  C16  C15  C17  C18     0.00   0.0  0
 7B2  CONST_67  C9   N2   N4   C18   180.00   0.0  0
 7B2  CONST_68  C13  C12  C11  C17   180.00   0.0  0
 7B2  CONST_69  C14  N3   C15  C17   180.00   0.0  0
 7B2  CONST_70  C13  C12  N3   C15   180.00   0.0  0
 7B2  CONST_71  C12  N3   C15  C16   180.00   0.0  0
 7B2  CONST_72  C11  C17  C15  C16   180.00   0.0  0
 7B2  CONST_73  C11  C12  N3   C14   180.00   0.0  0
 7B2  CONST_74  C10  C11  C12  C13     0.00   0.0  0
 7B2  CONST_75  C9   N2   C10  C11   180.00   0.0  0
 7B2  CONST_76  C6   C7   C8   C9      0.00   0.0  0
 7B2  CONST_77  C22  C7   C8   C9    180.00   0.0  0
 7B2  CONST_78  C20  N5   C8   C9    180.00   0.0  0
 7B2  CONST_79  C21  C20  N5   C8    180.00   0.0  0
 7B2  CONST_80  C7   C8   N5   C19   180.00   0.0  0
 7B2  CONST_81  C22  C20  N5   C19   180.00   0.0  0
 7B2  CONST_82  C7   C22  C20  C21   180.00   0.0  0
 7B2  CONST_83  C23  C22  C20  C21     0.00   0.0  0
 7B2  CONST_84  C25  C24  C4   C5      0.00   0.0  0
 7B2  CONST_85  C3   C2   C4   C5      0.00   0.0  0
 7B2  CONST_86  C26  N8   C24  C4    180.00   0.0  0
 7B2  CONST_87  C25  C24  C4   C2    180.00   0.0  0
 7B2  CONST_88  C26  N8   C1   C2    180.00   0.0  0
 7B2  CONST_89  C24  C4   C2   C3    180.00   0.0  0
 7B2  CONST_90  N8   C1   C2   C3    180.00   0.0  0
 7B2  CONST_91  C1   N8   C24  C25   180.00   0.0  0
 7B2  CONST_92  H13  C10  C11  C17   180.00   0.0  0
 7B2  CONST_93  H22  C23  C22  C20     0.00   0.0  0
 7B2  Var_01    C7   C8   C9   N2    -77.76  30.0  2
 7B2  Var_02    C8   C9   N2   C10   101.20  30.0  2
 7B2  Var_03    C4   C2   C3   O    -175.69  30.0  2
 7B2  Var_04    H4   C16  C15  C17   121.17  30.0  2
 7B2  Var_05    H7   C14  N3   C15    59.76  30.0  2
 7B2  Var_06    H10  C13  C12  N3     58.38  30.0  2
 7B2  Var_07    H16  C19  N5   C8     72.04  30.0  2
 7B2  Var_08    H19  C21  C20  N5     61.28  30.0  2
 7B2  Var_09    H24  C25  C24  C4   -118.15  30.0  2
 7B2  Var_10    H1   C    C1   C2   -123.73  30.0  2
 7B2  Var_11    H27  C26  N8   C24    82.76  30.0  2

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
 7B2  plan-1  C    0.020
 7B2  plan-1  C5   0.020
 7B2  plan-1  C4   0.020
 7B2  plan-1  C2   0.020
 7B2  plan-1  C3   0.020
 7B2  plan-1  C24  0.020
 7B2  plan-1  C25  0.020
 7B2  plan-1  N8   0.020
 7B2  plan-1  C26  0.020
 7B2  plan-1  C1   0.020
 7B2  plan-2  CL   0.020
 7B2  plan-2  N2   0.020
 7B2  plan-2  C18  0.020
 7B2  plan-2  C17  0.020
 7B2  plan-2  C15  0.020
 7B2  plan-2  C16  0.020
 7B2  plan-2  N3   0.020
 7B2  plan-2  C14  0.020
 7B2  plan-2  C12  0.020
 7B2  plan-2  C13  0.020
 7B2  plan-2  C11  0.020
 7B2  plan-2  C10  0.020
 7B2  plan-2  N4   0.020
 7B2  plan-2  C9   0.020
 7B2  plan-2  H13  0.020
 7B2  plan-3  N    0.020
 7B2  plan-3  C9   0.020
 7B2  plan-3  C8   0.020
 7B2  plan-3  N5   0.020
 7B2  plan-3  C19  0.020
 7B2  plan-3  C20  0.020
 7B2  plan-3  C21  0.020
 7B2  plan-3  C22  0.020
 7B2  plan-3  C7   0.020
 7B2  plan-3  C23  0.020
 7B2  plan-3  N6   0.020
 7B2  plan-3  N7   0.020
 7B2  plan-3  C6   0.020
 7B2  plan-3  N1   0.020
 7B2  plan-3  C5   0.020
 7B2  plan-3  C4   0.020
 7B2  plan-3  H22  0.020
 7B2  plan-4  O    0.020
 7B2  plan-4  C2   0.020
 7B2  plan-4  C3   0.020
 7B2  plan-4  H23  0.020

