# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 17:55:37 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(CCCC(c3ccccc3)c4ccccc4)c5c6cc7OCOc7cc6CC[n+]5cc2c1OC
#
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
 50B  50B  13-(4,4-diphenylbutyl)-9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium  ligand  75  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_50B
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
 50B  O2   O  O     0  -0.484  -2.7510  -4.5503   0.1301
 50B  C2   C  CR56  0   0.319  -1.6252  -3.8195   0.0025
 50B  C3   C  CR56  0   0.312  -1.3469  -3.1858   1.2042
 50B  C4   C  CR16  0  -0.386  -0.8039  -3.6913  -1.0879
 50B  C5   C  CR66  0   0.107   0.3042  -2.8516  -0.9554
 50B  C6   C  CR66  0   0.016   0.5492  -2.1519   0.2291
 50B  C1   C  CH2   0   0.064  -3.0871  -4.5310   1.5149
 50B  O1   O  O     0  -0.484  -2.2887  -3.5209   2.1168
 50B  C19  C  CH3   0  -0.420   6.6029   1.0306  -1.7798
 50B  C18  C  CR6   0   0.251   5.2374   1.0340   0.1340
 50B  C13  C  CR66  0  -0.125   4.0224   0.3173   0.1740
 50B  C12  C  CR66  0   0.258   2.8763   0.8149   0.8472
 50B  C15  C  CR16  0  -0.353   2.9979   2.0811   1.4509
 50B  C16  C  CR16  0  -0.345   4.1786   2.7750   1.4081
 50B  C17  C  CR6   0   0.345   5.3212   2.2671   0.7562
 50B  C20  C  CH3   0  -0.446   6.6275   4.1713   1.3081
 50B  C11  C  CR6   0  -0.024   1.6867   0.0302   0.8686
 50B  C10  C  CR66  0   0.342   1.6842  -1.2099   0.2589
 50B  N1   N  N     1  -0.486   2.7951  -1.5933  -0.4683
 50B  C14  C  CR16  0   0.061   3.9065  -0.8946  -0.5056
 50B  C7   C  CR16  0  -0.412  -0.2644  -2.3648   1.3582
 50B  C8   C  C     0  -0.551   1.3548  -2.7751  -2.0201
 50B  C9   C  C     0  -0.323   2.6947  -2.7961  -1.3167
 50B  C21  C  CH2   0  -0.569   0.4145   0.6238   1.4139
 50B  C22  C  CH2   0  -0.417  -0.5096   1.0684   0.2775
 50B  C23  C  CH2   0  -0.419  -1.8634   1.5197   0.8050
 50B  C24  C  CH1   0  -0.429  -2.8301   1.9500  -0.3022
 50B  C25  C  CR6   0   0.173  -3.1715   0.8530  -1.2920
 50B  C26  C  CR16  0  -0.305  -3.4054   1.1922  -2.6235
 50B  C27  C  CR16  0  -0.241  -3.7687   0.2312  -3.5564
 50B  C28  C  CR16  0  -0.274  -3.9057  -1.0959  -3.1710
 50B  C29  C  CR16  0  -0.227  -3.6694  -1.4484  -1.8498
 50B  C30  C  CR16  0  -0.314  -3.3028  -0.4833  -0.9210
 50B  C31  C  CR6   0   0.202  -4.0973   2.5423   0.2816
 50B  C32  C  CR16  0  -0.338  -4.4222   3.8745   0.0459
 50B  C33  C  CR16  0  -0.238  -5.5761   4.4356   0.5809
 50B  C34  C  CR16  0  -0.274  -6.4244   3.6666   1.3642
 50B  C35  C  CR16  0  -0.238  -6.1104   2.3341   1.6060
 50B  C36  C  CR16  0  -0.306  -4.9588   1.7785   1.0680
 50B  H1   H  HCR6  0   0.281  -0.9867  -4.2317  -2.0073
 50B  H2   H  HCH2  0   0.253  -4.1426  -4.2894   1.6341
 50B  H3   H  HCH3  0   0.241   6.9159   2.0729  -1.7147
 50B  H4   H  HCH3  0   0.251   7.4209   0.4387  -2.1823
 50B  H5   H  HCH3  0   0.230   5.7447   0.9550  -2.4507
 50B  H6   H  HCR6  0   0.278   2.1707   2.5311   1.9764
 50B  H7   H  HCR6  0   0.310   4.2214   3.7365   1.9015
 50B  H8   H  HCH3  0   0.240   6.4481   4.1295   2.3844
 50B  H9   H  HCH3  0   0.270   7.6533   4.4842   1.1354
 50B  H10  H  HCH3  0   0.240   5.9536   4.9035   0.8586
 50B  H11  H  HCR6  0   0.343   4.7115  -1.2957  -1.1028
 50B  H12  H  HCR6  0   0.293  -0.0330  -1.9403   2.3234
 50B  H13  H  H     0   0.296   1.2925  -3.6328  -2.6886
 50B  H14  H  H     0   0.282   1.2651  -1.8751  -2.6358
 50B  H15  H  H     0   0.302   3.5263  -2.7763  -2.0147
 50B  H16  H  H     0   0.304   2.7876  -3.6767  -0.6802
 50B  H17  H  HCH2  0   0.269  -0.1154  -0.0728   2.0541
 50B  H18  H  HCH2  0   0.276   0.6275   1.4737   2.0586
 50B  H19  H  HCH2  0   0.239  -0.0368   1.8823  -0.2798
 50B  H20  H  HCH2  0   0.248  -0.6426   0.2488  -0.4325
 50B  H21  H  HCH2  0   0.226  -2.3077   0.7214   1.4071
 50B  H22  H  HCH2  0   0.249  -1.7268   2.3627   1.4882
 50B  H23  H  HCH1  0   0.259  -2.3389   2.7476  -0.8691
 50B  H24  H  HCR6  0   0.247  -3.3032   2.2257  -2.9360
 50B  H25  H  HCR6  0   0.253  -3.9437   0.5189  -4.5853
 50B  H26  H  HCR6  0   0.253  -4.1890  -1.8493  -3.8948
 50B  H27  H  HCR6  0   0.248  -3.7703  -2.4805  -1.5404
 50B  H28  H  HCR6  0   0.235  -3.1117  -0.7903   0.1006
 50B  H29  H  HCR6  0   0.249  -3.7653   4.4814  -0.5662
 50B  H30  H  HCR6  0   0.254  -5.8097   5.4740   0.3833
 50B  H31  H  HCR6  0   0.254  -7.3235   4.0994   1.7833
 50B  H32  H  HCR6  0   0.254  -6.7661   1.7248   2.2148
 50B  H33  H  HCR6  0   0.244  -4.7375   0.7358   1.2626
 50B  H34  H  HCH2  0   0.242  -2.8595  -5.5037   1.9616
 50B  O3   O  O2    0  -0.479   6.2981   0.4845  -0.4934
 50B  O4   O  O2    0  -0.455   6.4973   2.8949   0.7022

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
 50B  C35  C36  aromatic  1.387  0.020  1.387
 50B  C35  C34  aromatic  1.390  0.020  1.390
 50B  C36  C31  aromatic  1.394  0.020  1.394
 50B  C19  O3   single    1.430  0.020  1.430
 50B  C8   C5   single    1.498  0.020  1.498
 50B  C8   C9   single    1.513  0.020  1.513
 50B  C34  C33  aromatic  1.387  0.020  1.387
 50B  C16  C15  aromatic  1.370  0.020  1.370
 50B  C16  C17  aromatic  1.410  0.020  1.410
 50B  O4   C17  single    1.334  0.020  1.334
 50B  O4   C20  single    1.419  0.020  1.419
 50B  C15  C12  aromatic  1.408  0.020  1.408
 50B  C17  C18  aromatic  1.384  0.020  1.384
 50B  C31  C24  single    1.516  0.020  1.516
 50B  C31  C32  aromatic  1.391  0.020  1.391
 50B  C21  C11  single    1.506  0.020  1.506
 50B  C21  C22  single    1.531  0.020  1.531
 50B  C5   C4   aromatic  1.397  0.020  1.397
 50B  C5   C6   aromatic  1.397  0.020  1.397
 50B  C24  C25  single    1.517  0.020  1.517
 50B  C24  C23  single    1.532  0.020  1.532
 50B  C26  C25  aromatic  1.394  0.020  1.394
 50B  C26  C27  aromatic  1.388  0.020  1.388
 50B  C25  C30  aromatic  1.393  0.020  1.393
 50B  C12  C11  aromatic  1.425  0.020  1.425
 50B  C12  C13  aromatic  1.419  0.020  1.419
 50B  C27  C28  aromatic  1.389  0.020  1.389
 50B  C30  C29  aromatic  1.389  0.020  1.389
 50B  C18  C13  aromatic  1.411  0.020  1.411
 50B  C18  O3   single    1.349  0.020  1.349
 50B  C4   C2   aromatic  1.371  0.020  1.371
 50B  C28  C29  aromatic  1.388  0.020  1.388
 50B  C11  C10  aromatic  1.382  0.020  1.382
 50B  C13  C14  aromatic  1.394  0.020  1.394
 50B  C10  N1   aromatic  1.382  0.020  1.382
 50B  C10  C6   aromatic  1.475  0.020  1.475
 50B  C14  N1   aromatic  1.313  0.020  1.313
 50B  N1   C9   single    1.475  0.020  1.475
 50B  C6   C7   aromatic  1.408  0.020  1.408
 50B  C2   O2   single    1.348  0.020  1.348
 50B  C2   C3   aromatic  1.387  0.020  1.387
 50B  O2   C1   single    1.425  0.020  1.425
 50B  C33  C32  aromatic  1.390  0.020  1.390
 50B  C7   C3   aromatic  1.367  0.020  1.367
 50B  C3   O1   single    1.354  0.020  1.354
 50B  C22  C23  single    1.521  0.020  1.521
 50B  O1   C1   single    1.421  0.020  1.421
 50B  C4   H1   single    0.930  0.020  1.080
 50B  C1   H2   single    0.970  0.020  1.090
 50B  C19  H3   single    0.970  0.020  1.090
 50B  C19  H4   single    0.970  0.020  1.090
 50B  C19  H5   single    0.970  0.020  1.090
 50B  C15  H6   single    0.930  0.020  1.080
 50B  C16  H7   single    0.930  0.020  1.080
 50B  C20  H8   single    0.970  0.020  1.090
 50B  C20  H9   single    0.970  0.020  1.090
 50B  C20  H10  single    0.970  0.020  1.090
 50B  C14  H11  single    0.930  0.020  1.080
 50B  C7   H12  single    0.930  0.020  1.080
 50B  C8   H13  single    0.970  0.020  1.090
 50B  C8   H14  single    0.970  0.020  1.090
 50B  C9   H15  single    0.970  0.020  1.090
 50B  C9   H16  single    0.970  0.020  1.090
 50B  C21  H17  single    0.970  0.020  1.090
 50B  C21  H18  single    0.970  0.020  1.090
 50B  C22  H19  single    0.970  0.020  1.090
 50B  C22  H20  single    0.970  0.020  1.090
 50B  C23  H21  single    0.970  0.020  1.090
 50B  C23  H22  single    0.970  0.020  1.090
 50B  C24  H23  single    0.970  0.020  1.090
 50B  C26  H24  single    0.930  0.020  1.080
 50B  C27  H25  single    0.930  0.020  1.080
 50B  C28  H26  single    0.930  0.020  1.080
 50B  C29  H27  single    0.930  0.020  1.080
 50B  C30  H28  single    0.930  0.020  1.080
 50B  C32  H29  single    0.930  0.020  1.080
 50B  C33  H30  single    0.930  0.020  1.080
 50B  C34  H31  single    0.930  0.020  1.080
 50B  C35  H32  single    0.930  0.020  1.080
 50B  C36  H33  single    0.930  0.020  1.080
 50B  C1   H34  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
 50B  C1   O2   C2   106.35  3.000
 50B  C4   C2   C3   121.75  3.000
 50B  C3   C2   O2   109.47  3.000
 50B  C4   C2   O2   128.76  3.000
 50B  C7   C3   O1   128.58  3.000
 50B  O1   C3   C2   109.36  3.000
 50B  C7   C3   C2   122.07  3.000
 50B  H1   C4   C5   120.99  3.000
 50B  H1   C4   C2   121.86  3.000
 50B  C5   C4   C2   117.13  3.000
 50B  C8   C5   C6   117.00  3.000
 50B  C6   C5   C4   121.37  3.000
 50B  C8   C5   C4   121.32  3.000
 50B  C7   C6   C10  121.66  3.000
 50B  C7   C6   C5   120.19  3.000
 50B  C10  C6   C5   118.15  3.000
 50B  H34  C1   H2   110.74  3.000
 50B  H34  C1   O1   109.99  3.000
 50B  H2   C1   O1   109.90  3.000
 50B  H34  C1   O2   109.61  3.000
 50B  H2   C1   O2   109.75  3.000
 50B  O1   C1   O2   106.78  3.000
 50B  C1   O1   C3   106.34  3.000
 50B  H5   C19  H4   109.04  3.000
 50B  H5   C19  H3   109.18  3.000
 50B  H4   C19  H3   109.07  3.000
 50B  H5   C19  O3   111.01  3.000
 50B  H4   C19  O3   106.59  3.000
 50B  H3   C19  O3   111.87  3.000
 50B  C17  C18  C13  119.47  3.000
 50B  C13  C18  O3   118.89  3.000
 50B  C17  C18  O3   121.63  3.000
 50B  C14  C13  C12  117.96  3.000
 50B  C14  C13  C18  119.95  3.000
 50B  C12  C13  C18  122.05  3.000
 50B  C11  C12  C15  124.11  3.000
 50B  C11  C12  C13  119.22  3.000
 50B  C15  C12  C13  116.67  3.000
 50B  H6   C15  C16  117.70  3.000
 50B  H6   C15  C12  121.20  3.000
 50B  C16  C15  C12  121.10  3.000
 50B  H7   C16  C17  119.94  3.000
 50B  H7   C16  C15  118.04  3.000
 50B  C17  C16  C15  122.02  3.000
 50B  C16  C17  C18  118.68  3.000
 50B  C18  C17  O4   117.03  3.000
 50B  C16  C17  O4   124.29  3.000
 50B  H10  C20  H9   108.92  3.000
 50B  H10  C20  H8   109.27  3.000
 50B  H9   C20  H8   108.84  3.000
 50B  H10  C20  O4   111.77  3.000
 50B  H9   C20  O4   106.13  3.000
 50B  H8   C20  O4   111.80  3.000
 50B  C21  C11  C10  120.79  3.000
 50B  C10  C11  C12  119.27  3.000
 50B  C21  C11  C12  119.57  3.000
 50B  N1   C10  C11  118.67  3.000
 50B  N1   C10  C6   115.51  3.000
 50B  C11  C10  C6   125.68  3.000
 50B  C9   N1   C14  118.36  3.000
 50B  C9   N1   C10  118.30  3.000
 50B  C14  N1   C10  123.20  3.000
 50B  H11  C14  N1   116.68  3.000
 50B  H11  C14  C13  122.05  3.000
 50B  N1   C14  C13  121.26  3.000
 50B  H12  C7   C6   122.26  3.000
 50B  H12  C7   C3   120.44  3.000
 50B  C6   C7   C3   117.25  3.000
 50B  H14  C8   H13  107.32  3.000
 50B  H14  C8   C9   110.22  3.000
 50B  H13  C8   C9   108.96  3.000
 50B  H14  C8   C5   112.62  3.000
 50B  H13  C8   C5   110.85  3.000
 50B  C9   C8   C5   106.85  3.000
 50B  H16  C9   H15  108.94  3.000
 50B  H16  C9   C8   110.98  3.000
 50B  H15  C9   C8   112.28  3.000
 50B  H16  C9   N1   108.47  3.000
 50B  H15  C9   N1   107.61  3.000
 50B  C8   C9   N1   108.43  3.000
 50B  H18  C21  H17  104.34  3.000
 50B  H18  C21  C22  109.35  3.000
 50B  H17  C21  C22  109.26  3.000
 50B  H18  C21  C11  110.92  3.000
 50B  H17  C21  C11  111.92  3.000
 50B  C22  C21  C11  110.83  3.000
 50B  H20  C22  H19  106.24  3.000
 50B  H20  C22  C23  109.85  3.000
 50B  H19  C22  C23  109.91  3.000
 50B  H20  C22  C21  109.76  3.000
 50B  H19  C22  C21  109.47  3.000
 50B  C23  C22  C21  111.47  3.000
 50B  H22  C23  H21  105.63  3.000
 50B  H22  C23  C24  108.29  3.000
 50B  H21  C23  C24  110.27  3.000
 50B  H22  C23  C22  109.52  3.000
 50B  H21  C23  C22  109.61  3.000
 50B  C24  C23  C22  113.23  3.000
 50B  H23  C24  C31  106.85  3.000
 50B  H23  C24  C25  106.86  3.000
 50B  C31  C24  C25  110.23  3.000
 50B  H23  C24  C23  107.21  3.000
 50B  C25  C24  C23  114.25  3.000
 50B  C31  C24  C23  111.04  3.000
 50B  C30  C25  C26  118.17  3.000
 50B  C30  C25  C24  122.77  3.000
 50B  C26  C25  C24  119.03  3.000
 50B  H24  C26  C27  119.40  3.000
 50B  H24  C26  C25  119.43  3.000
 50B  C27  C26  C25  121.17  3.000
 50B  H25  C27  C28  120.12  3.000
 50B  H25  C27  C26  119.81  3.000
 50B  C28  C27  C26  120.07  3.000
 50B  H26  C28  C29  120.29  3.000
 50B  H26  C28  C27  120.36  3.000
 50B  C29  C28  C27  119.35  3.000
 50B  H27  C29  C30  119.75  3.000
 50B  H27  C29  C28  119.90  3.000
 50B  C30  C29  C28  120.34  3.000
 50B  H28  C30  C29  118.70  3.000
 50B  H28  C30  C25  120.41  3.000
 50B  C29  C30  C25  120.89  3.000
 50B  C36  C31  C32  118.41  3.000
 50B  C32  C31  C24  120.27  3.000
 50B  C36  C31  C24  121.31  3.000
 50B  H29  C32  C33  119.63  3.000
 50B  H29  C32  C31  119.36  3.000
 50B  C33  C32  C31  121.00  3.000
 50B  H30  C33  C34  120.18  3.000
 50B  H30  C33  C32  119.74  3.000
 50B  C34  C33  C32  120.08  3.000
 50B  H31  C34  C35  120.24  3.000
 50B  H31  C34  C33  120.33  3.000
 50B  C35  C34  C33  119.43  3.000
 50B  H32  C35  C36  119.70  3.000
 50B  H32  C35  C34  120.03  3.000
 50B  C36  C35  C34  120.27  3.000
 50B  H33  C36  C35  119.04  3.000
 50B  H33  C36  C31  120.15  3.000
 50B  C35  C36  C31  120.81  3.000
 50B  C18  O3   C19  115.48  3.000
 50B  C20  O4   C17  119.14  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
 50B  CONST_01  C6   C5   C4   C2      0.00   0.0  0
 50B  CONST_02  C6   C7   C3   C2      0.00   0.0  0
 50B  CONST_03  C5   C4   C2   C3      0.00   0.0  0
 50B  CONST_04  C5   C6   C7   C3      0.00   0.0  0
 50B  CONST_05  C10  C6   C7   C3    180.00   0.0  0
 50B  CONST_06  C10  C6   C5   C4    180.00   0.0  0
 50B  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 50B  CONST_08  C7   C3   C2   C4      0.00   0.0  0
 50B  CONST_11  C12  C11  C10  C6    180.00   0.0  0
 50B  CONST_12  C14  N1   C10  C6    180.00   0.0  0
 50B  CONST_13  C15  C16  C17  C18     0.00   0.0  0
 50B  CONST_14  C15  C12  C13  C18     0.00   0.0  0
 50B  CONST_15  C11  C12  C13  C18   180.00   0.0  0
 50B  CONST_16  N1   C14  C13  C18   180.00   0.0  0
 50B  CONST_17  C16  C15  C12  C13     0.00   0.0  0
 50B  CONST_18  C10  C11  C12  C13     0.00   0.0  0
 50B  CONST_19  C16  C17  C18  C13     0.00   0.0  0
 50B  CONST_20  C10  N1   C14  C13     0.00   0.0  0
 50B  CONST_21  C17  C16  C15  C12     0.00   0.0  0
 50B  CONST_22  N1   C10  C11  C12     0.00   0.0  0
 50B  CONST_23  C17  C18  C13  C12     0.00   0.0  0
 50B  CONST_24  N1   C14  C13  C12     0.00   0.0  0
 50B  CONST_25  C10  C11  C12  C15   180.00   0.0  0
 50B  CONST_26  C14  C13  C12  C15   180.00   0.0  0
 50B  CONST_27  C11  C12  C15  C16   180.00   0.0  0
 50B  CONST_28  C14  C13  C18  C17   180.00   0.0  0
 50B  CONST_29  C14  C13  C12  C11     0.00   0.0  0
 50B  CONST_30  C14  N1   C10  C11     0.00   0.0  0
 50B  CONST_33  C28  C27  C26  C25     0.00   0.0  0
 50B  CONST_34  C28  C29  C30  C25     0.00   0.0  0
 50B  CONST_35  C29  C30  C25  C26     0.00   0.0  0
 50B  CONST_36  C29  C28  C27  C26     0.00   0.0  0
 50B  CONST_37  C30  C25  C26  C27     0.00   0.0  0
 50B  CONST_38  C30  C29  C28  C27     0.00   0.0  0
 50B  CONST_39  C34  C35  C36  C31     0.00   0.0  0
 50B  CONST_40  C34  C33  C32  C31     0.00   0.0  0
 50B  CONST_41  C35  C36  C31  C32     0.00   0.0  0
 50B  CONST_42  C35  C34  C33  C32     0.00   0.0  0
 50B  CONST_43  C36  C35  C34  C33     0.00   0.0  0
 50B  CONST_44  C36  C31  C32  C33     0.00   0.0  0
 50B  CONST_45  C16  C17  C18  O3    180.00   0.0  0
 50B  CONST_46  C12  C13  C18  O3    180.00   0.0  0
 50B  CONST_47  C14  C13  C18  O3      0.00   0.0  0
 50B  CONST_48  C15  C16  C17  O4    180.00   0.0  0
 50B  CONST_49  C13  C18  C17  O4    180.00   0.0  0
 50B  CONST_50  C21  C11  C10  C6      0.00   0.0  0
 50B  CONST_51  C21  C11  C12  C13   180.00   0.0  0
 50B  CONST_52  C21  C11  C12  C15     0.00   0.0  0
 50B  CONST_53  C21  C11  C10  N1    180.00   0.0  0
 50B  CONST_54  C35  C36  C31  C24   180.00   0.0  0
 50B  CONST_55  C33  C32  C31  C24   180.00   0.0  0
 50B  CONST_56  C27  C26  C25  C24   180.00   0.0  0
 50B  CONST_57  C29  C30  C25  C24   180.00   0.0  0
 50B  CONST_58  H1   C4   C2   O2      0.00   0.0  0
 50B  CONST_59  H12  C7   C3   C2    180.00   0.0  0
 50B  CONST_60  H7   C16  C17  C18   180.00   0.0  0
 50B  CONST_61  H11  C14  C13  C18     0.00   0.0  0
 50B  CONST_62  H6   C15  C12  C13   180.00   0.0  0
 50B  CONST_63  H25  C27  C26  C25   180.00   0.0  0
 50B  CONST_64  H27  C29  C30  C25   180.00   0.0  0
 50B  CONST_65  H28  C30  C25  C26   180.00   0.0  0
 50B  CONST_66  H26  C28  C27  C26   180.00   0.0  0
 50B  CONST_67  H24  C26  C27  C28   180.00   0.0  0
 50B  CONST_68  H32  C35  C36  C31   180.00   0.0  0
 50B  CONST_69  H30  C33  C32  C31   180.00   0.0  0
 50B  CONST_70  H33  C36  C31  C32   180.00   0.0  0
 50B  CONST_71  H31  C34  C33  C32   180.00   0.0  0
 50B  CONST_72  H29  C32  C33  C34   180.00   0.0  0
 50B  Var_01    O1   C1   O2   C2     12.91  30.0  1
 50B  Var_02    C9   C8   C5   C4   -135.93  30.0  1
 50B  Var_03    N1   C9   C8   C5    -63.08  30.0  1
 50B  Var_04    C7   C3   O1   C1   -172.49  30.0  1
 50B  Var_05    C8   C9   N1   C10    41.99  30.0  1
 50B  Var_06    C36  C31  C24  C25    64.35  30.0  3
 50B  Var_07    C31  C24  C25  C26    87.53  30.0  2
 50B  Var_08    C17  C18  O3   C19   -76.88  30.0  2
 50B  Var_09    C22  C21  C11  C12   101.16  30.0  2
 50B  Var_10    C23  C22  C21  C11   173.36  30.0  3
 50B  Var_11    H3   C19  O3   C18    65.17  30.0  3
 50B  Var_12    H8   C20  O4   C17    61.77  30.0  3
 50B  Var_13    C24  C23  C22  C21  -178.96  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
 50B  plan-1  C24  0.020
 50B  plan-1  C25  0.020
 50B  plan-1  C26  0.020
 50B  plan-1  C27  0.020
 50B  plan-1  C28  0.020
 50B  plan-1  C29  0.020
 50B  plan-1  C30  0.020
 50B  plan-1  H24  0.020
 50B  plan-1  H25  0.020
 50B  plan-1  H26  0.020
 50B  plan-1  H27  0.020
 50B  plan-1  H28  0.020
 50B  plan-2  C24  0.020
 50B  plan-2  C31  0.020
 50B  plan-2  C32  0.020
 50B  plan-2  C33  0.020
 50B  plan-2  C34  0.020
 50B  plan-2  C35  0.020
 50B  plan-2  C36  0.020
 50B  plan-2  H29  0.020
 50B  plan-2  H30  0.020
 50B  plan-2  H31  0.020
 50B  plan-2  H32  0.020
 50B  plan-2  H33  0.020
 50B  plan-3  O2   0.020
 50B  plan-3  C2   0.020
 50B  plan-3  C3   0.020
 50B  plan-3  C4   0.020
 50B  plan-3  C5   0.020
 50B  plan-3  C6   0.020
 50B  plan-3  O1   0.020
 50B  plan-3  C10  0.020
 50B  plan-3  C7   0.020
 50B  plan-3  C8   0.020
 50B  plan-3  H1   0.020
 50B  plan-3  H12  0.020
 50B  plan-4  C6   0.020
 50B  plan-4  C18  0.020
 50B  plan-4  C13  0.020
 50B  plan-4  C12  0.020
 50B  plan-4  C15  0.020
 50B  plan-4  C16  0.020
 50B  plan-4  C17  0.020
 50B  plan-4  C11  0.020
 50B  plan-4  C10  0.020
 50B  plan-4  N1   0.020
 50B  plan-4  C14  0.020
 50B  plan-4  C9   0.020
 50B  plan-4  C21  0.020
 50B  plan-4  H6   0.020
 50B  plan-4  H7   0.020
 50B  plan-4  H11  0.020
 50B  plan-4  O3   0.020
 50B  plan-4  O4   0.020

