# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:26:17 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7ccccc37
#
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
 F0B  F0B  (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one  ligand  67  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F0B
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
 F0B  C4   C  CR16  0  -0.393   3.0022   3.4899  -1.3423
 F0B  C5   C  CR6   0   0.385   2.0413   2.4993  -1.5903
 F0B  C6   C  CR16  0  -0.395   1.9772   1.3506  -0.8002
 F0B  C8   C  CR5   0   0.501   4.6411   1.8013   1.6469
 F0B  C10  C  CR56  0   0.151   2.8850   1.2300   0.2285
 F0B  C15  C  CR5   0   0.038   3.2604  -1.2317   0.6473
 F0B  C17  C  CR56  0   0.050   4.4079  -1.6812  -0.0826
 F0B  C20  C  CR16  0  -0.287   6.2567  -3.1856  -1.5311
 F0B  C21  C  CR16  0  -0.309   5.0743  -3.7928  -1.1547
 F0B  C24  C  CR56  0   0.044  -3.2026   2.0879  -0.6008
 F0B  C26  C  CR16  0  -0.287  -1.3433   1.2068   0.6247
 F0B  C28  C  CR16  0  -0.367  -3.1121  -0.3032  -0.0405
 F0B  C11  C  CR15  0  -0.219   3.0247   0.1188   1.2389
 F0B  C14  C  CR5   0   0.306   2.3845  -2.2844   0.7004
 F0B  C16  C  CR56  0   0.334   4.1601  -3.0270  -0.4348
 F0B  C18  C  CR16  0  -0.375   5.6157  -1.0932  -0.4807
 F0B  C19  C  CR16  0  -0.265   6.5232  -1.8472  -1.1990
 F0B  C23  C  CR56  0   0.391  -3.7508   0.7892  -0.6298
 F0B  C25  C  CR16  0  -0.326  -1.9724   2.2841   0.0405
 F0B  C27  C  CR6   0   0.071  -1.9020  -0.0873   0.5922
 F0B  C29  C  CH2   0  -0.332  -1.1553  -1.2254   1.2344
 F0B  C3   C  CR16  0  -0.286   3.9048   3.3480  -0.3018
 F0B  C30  C  CR15  0  -0.429  -4.1167   2.9369  -1.2979
 F0B  C31  C  CR15  0  -0.033  -5.1475   2.1439  -1.7092
 F0B  C34  C  CR6   0   0.100  -6.5107  -0.7332  -0.2707
 F0B  C35  C  CR16  0  -0.281  -6.8891   0.1600   0.7270
 F0B  C36  C  CR16  0  -0.241  -7.5523  -0.2913   1.8599
 F0B  C37  C  CR16  0  -0.267  -7.8456  -1.6410   2.0090
 F0B  C38  C  CR16  0  -0.242  -7.4675  -2.5378   1.0189
 F0B  C39  C  CR16  0  -0.305  -6.8006  -2.0846  -0.1116
 F0B  C9   C  CR56  0  -0.126   3.8343   2.2075   0.4811
 F0B  N13  N  NR15  0  -0.744   2.9275  -3.3555   0.0506
 F0B  N22  N  NH1   0  -0.575   0.1593  -1.3611   0.6370
 F0B  N32  N  NR5   0  -0.525  -4.9323   0.8484  -1.3181
 F0B  N7   N  NR15  0  -0.656   4.1444   0.6025   2.0295
 F0B  O1   O  OH1   0  -0.623   1.1496   2.6089  -2.5883
 F0B  O2   O  O     0  -0.482   5.5650   2.4070   2.1682
 F0B  H1   H  HCR6  0   0.275   3.0364   4.3732  -1.9696
 F0B  H2   H  HCR6  0   0.263   1.2232   0.5941  -0.9753
 F0B  H3   H  HCR6  0   0.250   6.9891  -3.7493  -2.0943
 F0B  H4   H  HCR6  0   0.259   4.8641  -4.8229  -1.4137
 F0B  H5   H  HCR6  0   0.239  -0.3880   1.3475   1.1145
 F0B  H6   H  HCR6  0   0.251  -3.5405  -1.2983  -0.0770
 F0B  H7   H  HCR5  0   0.290   2.1176   0.0824   1.8521
 F0B  H8   H  HCH2  0   0.234   0.6289  -3.3669   1.2388
 F0B  H9   H  HCH2  0   0.252   1.0630  -2.0844   2.3508
 F0B  H10  H  HCR6  0   0.238   5.8401  -0.0633  -0.2377
 F0B  H11  H  HCR6  0   0.247   7.4577  -1.4014  -1.5145
 F0B  H12  H  HCR6  0   0.237  -1.5201   3.2674   0.0788
 F0B  H13  H  HCH2  0   0.235  -1.0132  -1.0158   2.2997
 F0B  H14  H  HCH2  0   0.215  -1.7596  -2.1430   1.1791
 F0B  H15  H  HCR6  0   0.265   4.6435   4.1163  -0.1120
 F0B  H16  H  HCR5  0   0.246  -4.0205   3.9962  -1.4751
 F0B  H17  H  HCR5  0   0.284  -6.0357   2.4003  -2.2658
 F0B  H18  H  HCH2  0   0.271  -5.2806  -1.0872  -1.9903
 F0B  H19  H  HCH2  0   0.287  -6.5732   0.0555  -2.2626
 F0B  H20  H  HCR6  0   0.252  -6.6644   1.2154   0.6284
 F0B  H21  H  HCR6  0   0.256  -7.8401   0.4140   2.6290
 F0B  H22  H  HCR6  0   0.256  -8.3608  -1.9913   2.8938
 F0B  H23  H  HCR6  0   0.257  -7.6844  -3.5925   1.1286
 F0B  H24  H  HCR6  0   0.252  -6.4999  -2.7902  -0.8778
 F0B  H25  H  HNR5  0   0.407   2.4818  -4.2531  -0.0484
 F0B  H26  H  HNH1  0   0.351   0.0633  -1.5920  -0.3445
 F0B  H28  H  HNR5  0   0.397   4.5099   0.0862   2.8138
 F0B  H29  H  HOH1  0   0.475   1.2639   3.4425  -3.0581
 F0B  C12  C  CH2   0  -0.363   1.0118  -2.3369   1.2873
 F0B  C33  C  CH2   0  -0.374  -5.8270  -0.2600  -1.5313

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
 F0B  C30  C31  aromatic  1.364  0.020  1.364
 F0B  C30  C24  aromatic  1.429  0.020  1.429
 F0B  C31  N32  aromatic  1.370  0.020  1.370
 F0B  C25  C24  aromatic  1.401  0.020  1.401
 F0B  C25  C26  aromatic  1.377  0.020  1.377
 F0B  C24  C23  aromatic  1.410  0.020  1.410
 F0B  C26  C27  aromatic  1.410  0.020  1.410
 F0B  N32  C23  aromatic  1.369  0.020  1.369
 F0B  N32  C33  single    1.440  0.020  1.440
 F0B  C23  C28  aromatic  1.396  0.020  1.396
 F0B  C33  C34  single    1.510  0.020  1.510
 F0B  C27  C28  aromatic  1.383  0.020  1.383
 F0B  C27  C29  single    1.505  0.020  1.505
 F0B  C39  C34  aromatic  1.391  0.020  1.391
 F0B  C39  C38  aromatic  1.389  0.020  1.389
 F0B  C34  C35  aromatic  1.392  0.020  1.392
 F0B  O2   C8   double    1.222  0.020  1.222
 F0B  C29  N22  single    1.450  0.020  1.450
 F0B  C38  C37  aromatic  1.388  0.020  1.388
 F0B  C8   N7   single    1.353  0.020  1.353
 F0B  C8   C9   single    1.475  0.020  1.475
 F0B  N7   C11  single    1.453  0.020  1.453
 F0B  N22  C12  single    1.450  0.020  1.450
 F0B  C35  C36  aromatic  1.388  0.020  1.388
 F0B  C12  C14  single    1.494  0.020  1.494
 F0B  C9   C3   aromatic  1.385  0.020  1.385
 F0B  C9   C10  aromatic  1.386  0.020  1.386
 F0B  C11  C10  single    1.508  0.020  1.508
 F0B  C11  C15  single    1.493  0.020  1.493
 F0B  C37  C36  aromatic  1.389  0.020  1.389
 F0B  C3   C4   aromatic  1.385  0.020  1.385
 F0B  C10  C6   aromatic  1.377  0.020  1.377
 F0B  C4   C5   aromatic  1.402  0.020  1.402
 F0B  C14  C15  aromatic  1.371  0.020  1.371
 F0B  C14  N13  aromatic  1.365  0.020  1.365
 F0B  C15  C17  aromatic  1.432  0.020  1.432
 F0B  C6   C5   aromatic  1.396  0.020  1.396
 F0B  C5   O1   single    1.343  0.020  1.343
 F0B  N13  C16  aromatic  1.365  0.020  1.365
 F0B  C17  C16  aromatic  1.413  0.020  1.413
 F0B  C17  C18  aromatic  1.401  0.020  1.401
 F0B  C16  C21  aromatic  1.393  0.020  1.393
 F0B  C18  C19  aromatic  1.381  0.020  1.381
 F0B  C21  C20  aromatic  1.382  0.020  1.382
 F0B  C19  C20  aromatic  1.405  0.020  1.405
 F0B  C4   H1   single    0.930  0.020  1.080
 F0B  C6   H2   single    0.930  0.020  1.080
 F0B  C20  H3   single    0.930  0.020  1.080
 F0B  C21  H4   single    0.930  0.020  1.080
 F0B  C26  H5   single    0.930  0.020  1.080
 F0B  C28  H6   single    0.930  0.020  1.080
 F0B  C11  H7   single    0.970  0.020  1.090
 F0B  C12  H8   single    0.970  0.020  1.090
 F0B  C12  H9   single    0.970  0.020  1.090
 F0B  C18  H10  single    0.930  0.020  1.080
 F0B  C19  H11  single    0.930  0.020  1.080
 F0B  C25  H12  single    0.930  0.020  1.080
 F0B  C29  H13  single    0.970  0.020  1.090
 F0B  C29  H14  single    0.970  0.020  1.090
 F0B  C3   H15  single    0.930  0.020  1.080
 F0B  C30  H16  single    0.930  0.020  1.080
 F0B  C31  H17  single    0.930  0.020  1.080
 F0B  C33  H18  single    0.970  0.020  1.090
 F0B  C33  H19  single    0.970  0.020  1.090
 F0B  C35  H20  single    0.930  0.020  1.080
 F0B  C36  H21  single    0.930  0.020  1.080
 F0B  C37  H22  single    0.930  0.020  1.080
 F0B  C38  H23  single    0.930  0.020  1.080
 F0B  C39  H24  single    0.930  0.020  1.080
 F0B  N13  H25  single    0.860  0.020  1.020
 F0B  N22  H26  single    0.890  0.020  1.040
 F0B  N7   H28  single    0.860  0.020  1.020
 F0B  O1   H29  single    0.850  0.020  0.980

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
 F0B  H1   C4   C3   119.85  3.000
 F0B  H1   C4   C5   119.67  3.000
 F0B  C3   C4   C5   120.48  3.000
 F0B  O1   C5   C6   117.22  3.000
 F0B  O1   C5   C4   121.93  3.000
 F0B  C6   C5   C4   120.85  3.000
 F0B  H2   C6   C10  121.26  3.000
 F0B  H2   C6   C5   121.04  3.000
 F0B  C10  C6   C5   117.69  3.000
 F0B  O2   C8   N7   126.61  3.000
 F0B  N7   C8   C9   105.47  3.000
 F0B  O2   C8   C9   127.92  3.000
 F0B  C9   C10  C11  109.52  3.000
 F0B  C11  C10  C6   128.75  3.000
 F0B  C9   C10  C6   121.73  3.000
 F0B  C14  C15  C11  125.34  3.000
 F0B  C14  C15  C17  106.90  3.000
 F0B  C11  C15  C17  127.75  3.000
 F0B  C18  C17  C16  118.69  3.000
 F0B  C18  C17  C15  134.72  3.000
 F0B  C16  C17  C15  106.59  3.000
 F0B  H3   C20  C19  119.41  3.000
 F0B  H3   C20  C21  119.47  3.000
 F0B  C19  C20  C21  121.12  3.000
 F0B  H4   C21  C16  121.28  3.000
 F0B  H4   C21  C20  121.28  3.000
 F0B  C16  C21  C20  117.44  3.000
 F0B  C30  C24  C25  134.57  3.000
 F0B  C25  C24  C23  118.67  3.000
 F0B  C30  C24  C23  106.77  3.000
 F0B  H5   C26  C27  118.64  3.000
 F0B  H5   C26  C25  119.54  3.000
 F0B  C27  C26  C25  121.81  3.000
 F0B  H6   C28  C27  120.31  3.000
 F0B  H6   C28  C23  121.56  3.000
 F0B  C27  C28  C23  118.13  3.000
 F0B  H7   C11  N7   110.15  3.000
 F0B  H7   C11  C15  108.81  3.000
 F0B  N7   C11  C15  113.25  3.000
 F0B  H7   C11  C10  108.83  3.000
 F0B  C15  C11  C10  114.55  3.000
 F0B  N7   C11  C10  100.99  3.000
 F0B  N13  C14  C12  121.66  3.000
 F0B  N13  C14  C15  109.26  3.000
 F0B  C12  C14  C15  129.02  3.000
 F0B  N13  C16  C21  130.10  3.000
 F0B  C21  C16  C17  122.50  3.000
 F0B  N13  C16  C17  107.40  3.000
 F0B  H10  C18  C19  120.02  3.000
 F0B  H10  C18  C17  120.97  3.000
 F0B  C19  C18  C17  119.01  3.000
 F0B  H11  C19  C18  119.60  3.000
 F0B  H11  C19  C20  119.17  3.000
 F0B  C18  C19  C20  121.23  3.000
 F0B  N32  C23  C28  129.88  3.000
 F0B  C28  C23  C24  122.29  3.000
 F0B  N32  C23  C24  107.82  3.000
 F0B  H12  C25  C26  120.29  3.000
 F0B  H12  C25  C24  120.66  3.000
 F0B  C26  C25  C24  119.05  3.000
 F0B  C29  C27  C28  120.76  3.000
 F0B  C29  C27  C26  119.19  3.000
 F0B  C28  C27  C26  120.04  3.000
 F0B  H14  C29  H13  106.25  3.000
 F0B  H14  C29  N22  113.53  3.000
 F0B  H13  C29  N22  107.52  3.000
 F0B  H14  C29  C27  109.68  3.000
 F0B  H13  C29  C27  109.56  3.000
 F0B  N22  C29  C27  110.16  3.000
 F0B  H15  C3   C9   121.33  3.000
 F0B  H15  C3   C4   120.26  3.000
 F0B  C9   C3   C4   118.42  3.000
 F0B  H16  C30  C31  126.08  3.000
 F0B  H16  C30  C24  127.35  3.000
 F0B  C31  C30  C24  106.57  3.000
 F0B  H17  C31  N32  120.08  3.000
 F0B  H17  C31  C30  129.75  3.000
 F0B  N32  C31  C30  110.17  3.000
 F0B  C39  C34  C35  119.00  3.000
 F0B  C35  C34  C33  121.37  3.000
 F0B  C39  C34  C33  119.62  3.000
 F0B  H20  C35  C36  119.34  3.000
 F0B  H20  C35  C34  120.23  3.000
 F0B  C36  C35  C34  120.42  3.000
 F0B  H21  C36  C37  120.05  3.000
 F0B  H21  C36  C35  119.67  3.000
 F0B  C37  C36  C35  120.28  3.000
 F0B  H22  C37  C38  120.24  3.000
 F0B  H22  C37  C36  120.18  3.000
 F0B  C38  C37  C36  119.58  3.000
 F0B  H23  C38  C39  119.79  3.000
 F0B  H23  C38  C37  120.18  3.000
 F0B  C39  C38  C37  120.04  3.000
 F0B  H24  C39  C38  119.75  3.000
 F0B  H24  C39  C34  119.58  3.000
 F0B  C38  C39  C34  120.68  3.000
 F0B  C3   C9   C10  120.84  3.000
 F0B  C10  C9   C8   108.94  3.000
 F0B  C3   C9   C8   130.22  3.000
 F0B  H25  N13  C16  125.40  3.000
 F0B  H25  N13  C14  124.74  3.000
 F0B  C16  N13  C14  109.85  3.000
 F0B  H26  N22  C29  109.55  3.000
 F0B  H26  N22  C12  109.69  3.000
 F0B  C29  N22  C12  114.28  3.000
 F0B  C33  N32  C31  126.00  3.000
 F0B  C33  N32  C23  125.27  3.000
 F0B  C31  N32  C23  108.67  3.000
 F0B  H28  N7   C11  122.16  3.000
 F0B  H28  N7   C8   122.75  3.000
 F0B  C11  N7   C8   115.08  3.000
 F0B  H29  O1   C5   110.74  3.000
 F0B  H9   C12  H8   105.97  3.000
 F0B  H9   C12  N22  107.94  3.000
 F0B  H8   C12  N22  113.94  3.000
 F0B  H9   C12  C14  109.31  3.000
 F0B  H8   C12  C14  109.60  3.000
 F0B  N22  C12  C14  109.91  3.000
 F0B  H19  C33  H18  106.21  3.000
 F0B  H19  C33  N32  107.54  3.000
 F0B  H18  C33  N32  109.52  3.000
 F0B  H19  C33  C34  109.90  3.000
 F0B  H18  C33  C34  109.87  3.000
 F0B  N32  C33  C34  113.50  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
 F0B  CONST_01  C10  C9   C3   C4      0.00   0.0  0
 F0B  CONST_02  C10  C6   C5   C4      0.00   0.0  0
 F0B  CONST_03  C9   C3   C4   C5      0.00   0.0  0
 F0B  CONST_04  C9   C10  C6   C5      0.00   0.0  0
 F0B  CONST_05  C3   C9   C10  C6      0.00   0.0  0
 F0B  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 F0B  CONST_07  C16  N13  C14  C15     0.00   0.0  0
 F0B  CONST_08  N13  C16  C17  C15     0.00   0.0  0
 F0B  CONST_09  C21  C16  C17  C15   180.00   0.0  0
 F0B  CONST_10  C19  C18  C17  C15   180.00   0.0  0
 F0B  CONST_11  N13  C14  C15  C17     0.00   0.0  0
 F0B  CONST_12  C14  N13  C16  C17     0.00   0.0  0
 F0B  CONST_13  C20  C21  C16  C17     0.00   0.0  0
 F0B  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 F0B  CONST_15  N13  C16  C21  C20   180.00   0.0  0
 F0B  CONST_16  C14  N13  C16  C21   180.00   0.0  0
 F0B  CONST_17  C18  C17  C16  C21     0.00   0.0  0
 F0B  CONST_18  C18  C19  C20  C21     0.00   0.0  0
 F0B  CONST_19  N32  C31  C30  C24     0.00   0.0  0
 F0B  CONST_20  C27  C26  C25  C24     0.00   0.0  0
 F0B  CONST_21  C31  N32  C23  C24     0.00   0.0  0
 F0B  CONST_22  C27  C28  C23  C24     0.00   0.0  0
 F0B  CONST_23  C30  C24  C25  C26   180.00   0.0  0
 F0B  CONST_24  C23  C24  C25  C26     0.00   0.0  0
 F0B  CONST_25  C23  C28  C27  C26     0.00   0.0  0
 F0B  CONST_26  C30  C24  C23  C28   180.00   0.0  0
 F0B  CONST_27  C25  C24  C23  C28     0.00   0.0  0
 F0B  CONST_28  C31  N32  C23  C28   180.00   0.0  0
 F0B  CONST_29  C25  C26  C27  C28     0.00   0.0  0
 F0B  CONST_30  C16  C17  C15  C14     0.00   0.0  0
 F0B  CONST_31  C18  C17  C15  C14   180.00   0.0  0
 F0B  CONST_32  C19  C18  C17  C16     0.00   0.0  0
 F0B  CONST_33  C19  C20  C21  C16     0.00   0.0  0
 F0B  CONST_34  N13  C16  C17  C18   180.00   0.0  0
 F0B  CONST_35  C31  C30  C24  C23     0.00   0.0  0
 F0B  CONST_36  C30  C31  N32  C23     0.00   0.0  0
 F0B  CONST_37  C31  C30  C24  C25   180.00   0.0  0
 F0B  CONST_38  N32  C23  C24  C25   180.00   0.0  0
 F0B  CONST_39  N32  C23  C28  C27   180.00   0.0  0
 F0B  CONST_40  N32  C23  C24  C30     0.00   0.0  0
 F0B  CONST_41  C37  C38  C39  C34     0.00   0.0  0
 F0B  CONST_42  C37  C36  C35  C34     0.00   0.0  0
 F0B  CONST_43  C38  C39  C34  C35     0.00   0.0  0
 F0B  CONST_44  C38  C37  C36  C35     0.00   0.0  0
 F0B  CONST_45  C39  C34  C35  C36     0.00   0.0  0
 F0B  CONST_46  C39  C38  C37  C36     0.00   0.0  0
 F0B  CONST_47  N13  C14  C15  C11   180.00   0.0  0
 F0B  CONST_48  C16  C17  C15  C11   180.00   0.0  0
 F0B  CONST_49  C18  C17  C15  C11     0.00   0.0  0
 F0B  CONST_50  C9   C8   N7   C11     0.00   0.0  0
 F0B  CONST_51  O1   C5   C6   C10   180.00   0.0  0
 F0B  CONST_52  C12  C14  C15  C17   180.00   0.0  0
 F0B  CONST_53  C33  N32  C23  C24   180.00   0.0  0
 F0B  CONST_54  C33  N32  C23  C28     0.00   0.0  0
 F0B  CONST_55  C12  C14  C15  C11     0.00   0.0  0
 F0B  CONST_56  C16  N13  C14  C12   180.00   0.0  0
 F0B  CONST_57  C29  C27  C28  C23   180.00   0.0  0
 F0B  CONST_58  C29  C27  C26  C25   180.00   0.0  0
 F0B  CONST_59  O1   C5   C4   C3    180.00   0.0  0
 F0B  CONST_60  C33  N32  C31  C30   180.00   0.0  0
 F0B  CONST_61  C38  C39  C34  C33   180.00   0.0  0
 F0B  CONST_62  C36  C35  C34  C33   180.00   0.0  0
 F0B  CONST_63  O2   C8   N7   C11   180.00   0.0  0
 F0B  CONST_64  H2   C6   C5   C4    180.00   0.0  0
 F0B  CONST_65  H15  C3   C4   C5    180.00   0.0  0
 F0B  CONST_66  H1   C4   C5   C6    180.00   0.0  0
 F0B  CONST_67  H25  N13  C14  C15   180.00   0.0  0
 F0B  CONST_68  H10  C18  C17  C15     0.00   0.0  0
 F0B  CONST_69  H4   C21  C16  C17   180.00   0.0  0
 F0B  CONST_70  H11  C19  C18  C17   180.00   0.0  0
 F0B  CONST_71  H17  C31  C30  C24   180.00   0.0  0
 F0B  CONST_72  H5   C26  C25  C24   180.00   0.0  0
 F0B  CONST_73  H6   C28  C23  C24   180.00   0.0  0
 F0B  CONST_74  H3   C20  C21  C16   180.00   0.0  0
 F0B  CONST_75  H16  C30  C24  C23   180.00   0.0  0
 F0B  CONST_76  H12  C25  C24  C23   180.00   0.0  0
 F0B  CONST_77  H23  C38  C39  C34   180.00   0.0  0
 F0B  CONST_78  H21  C36  C35  C34   180.00   0.0  0
 F0B  CONST_79  H24  C39  C34  C35   180.00   0.0  0
 F0B  CONST_80  H22  C37  C36  C35   180.00   0.0  0
 F0B  CONST_81  H20  C35  C36  C37   180.00   0.0  0
 F0B  CONST_82  H28  N7   C8   C9    180.00   0.0  0
 F0B  Var_01    C34  C33  N32  C23    68.63  30.0  2
 F0B  Var_02    N32  C33  C34  C35    35.34  30.0  3
 F0B  Var_03    N22  C12  C14  C15    59.31  30.0  1
 F0B  Var_04    N22  C29  C27  C26   -58.20  30.0  2
 F0B  Var_05    C27  C29  N22  C12   173.60  30.0  2
 F0B  Var_06    C29  N22  C12  C14  -173.43  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F0B  chir_01  C11  N7  C10  C15  negativ

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
 F0B  plan-1  C34  0.020
 F0B  plan-1  C35  0.020
 F0B  plan-1  C36  0.020
 F0B  plan-1  C37  0.020
 F0B  plan-1  C38  0.020
 F0B  plan-1  C39  0.020
 F0B  plan-1  H20  0.020
 F0B  plan-1  H21  0.020
 F0B  plan-1  H22  0.020
 F0B  plan-1  H23  0.020
 F0B  plan-1  H24  0.020
 F0B  plan-1  C33  0.020
 F0B  plan-2  C15  0.020
 F0B  plan-2  C17  0.020
 F0B  plan-2  C20  0.020
 F0B  plan-2  C21  0.020
 F0B  plan-2  C11  0.020
 F0B  plan-2  C14  0.020
 F0B  plan-2  C16  0.020
 F0B  plan-2  C18  0.020
 F0B  plan-2  C19  0.020
 F0B  plan-2  N13  0.020
 F0B  plan-2  H3   0.020
 F0B  plan-2  H4   0.020
 F0B  plan-2  H10  0.020
 F0B  plan-2  H11  0.020
 F0B  plan-2  H25  0.020
 F0B  plan-2  C12  0.020
 F0B  plan-3  C24  0.020
 F0B  plan-3  C26  0.020
 F0B  plan-3  C28  0.020
 F0B  plan-3  C23  0.020
 F0B  plan-3  C25  0.020
 F0B  plan-3  C27  0.020
 F0B  plan-3  C29  0.020
 F0B  plan-3  C30  0.020
 F0B  plan-3  C31  0.020
 F0B  plan-3  N32  0.020
 F0B  plan-3  H5   0.020
 F0B  plan-3  H6   0.020
 F0B  plan-3  H12  0.020
 F0B  plan-3  H16  0.020
 F0B  plan-3  H17  0.020
 F0B  plan-3  C33  0.020
 F0B  plan-4  C4   0.020
 F0B  plan-4  C5   0.020
 F0B  plan-4  C6   0.020
 F0B  plan-4  C8   0.020
 F0B  plan-4  C10  0.020
 F0B  plan-4  C11  0.020
 F0B  plan-4  C3   0.020
 F0B  plan-4  C9   0.020
 F0B  plan-4  N7   0.020
 F0B  plan-4  O1   0.020
 F0B  plan-4  O2   0.020
 F0B  plan-4  H1   0.020
 F0B  plan-4  H2   0.020
 F0B  plan-4  H15  0.020
 F0B  plan-4  H28  0.020

