# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 06:23:34 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H](CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)ccc1O
#
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
 B26  B26  N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide  peptide  107  64  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B26
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
 B26  C23  C   C      0   0.538    2.0672  -1.2740   2.0289
 B26  C24  C   C      0   0.006    3.1406  -0.7845   2.9431
 B26  C25  C   C1     0  -0.332    2.8537  -0.6550   4.2970
 B26  C26  C   C      0   0.175    3.8021  -0.2218   5.2183
 B26  C27  C   C      0  -0.179    5.0780   0.0566   4.7240
 B26  C28  C   C1     0  -0.202    5.3981  -0.0881   3.3821
 B26  C29  C   C1     0  -0.306    4.4251  -0.5061   2.4894
 B26  C30  C   CH3    0  -0.726    3.4378  -0.0747   6.6639
 B26  O6   O   O      0  -0.480    1.2051  -2.0528   2.4124
 B26  BR   BR  BR     0  -0.035    6.4345   0.6439   5.9002
 B26  N1   N   NH1    0  -0.640    2.1117  -0.8120   0.7706
 B26  C9   C   CH1    0  -0.192    1.2436  -1.3190  -0.2605
 B26  C10  C   C      0   0.584   -0.2185  -1.0569   0.1256
 B26  O4   O   O      0  -0.491   -0.5241  -0.0351   0.7166
 B26  C8   C   CH2    0  -0.594    1.5986  -2.7642  -0.6607
 B26  C5   C   C      0   0.153    3.0768  -2.9051  -0.8845
 B26  C6   C   C1     0  -0.298    3.6700  -2.4614  -2.0627
 B26  C4   C   C1     0  -0.306    3.9015  -3.4204   0.1099
 B26  C7   C   C1     0  -0.280    5.0452  -2.5102  -2.2326
 B26  C3   C   C1     0  -0.277    5.2778  -3.4705  -0.0538
 B26  C2   C   C      0  -0.052    5.8683  -2.9947  -1.2196
 B26  C1   C   CT     0   0.453    7.3485  -3.0624  -1.4106
 B26  F1   F   F      0  -0.380    7.7468  -1.9646  -2.1529
 B26  F2   F   F      0  -0.378    7.9623  -2.8860  -0.1842
 B26  P1   P   P      0   1.100    7.9580  -4.6526  -2.2212
 B26  O2   O   O      0  -0.889    9.4732  -4.4734  -2.2848
 B26  O3   O   OP    -1  -0.877    7.4770  -5.7248  -1.2495
 B26  O1   O   OP    -1  -0.878    7.2522  -4.6270  -3.5732
 B26  N2   N   NH1    0  -0.651   -1.1133  -1.9621  -0.2976
 B26  C11  C   CH1    0  -0.226   -2.5303  -1.8369  -0.0746
 B26  C12  C   C      0   0.568   -3.0963  -3.1934   0.3281
 B26  C13  C   CH2    0  -0.415   -3.2854  -1.3609  -1.3252
 B26  C14  C   CH2    0  -0.437   -2.8523   0.0082  -1.8271
 B26  C15  C   CH2    0  -0.284   -3.7245   0.4424  -3.0010
 B26  C16  C   C      0   0.539   -3.7604   2.8888  -2.9522
 B26  C17  C   C      0  -0.018   -3.2679   4.1531  -3.5890
 B26  C18  C   C1     0  -0.268   -4.0340   5.3054  -3.4393
 B26  C19  C   C1     0  -0.234   -3.6152   6.4986  -4.0041
 B26  C20  C   C1     0  -0.224   -2.4195   6.5662  -4.7075
 B26  C21  C   C      0  -0.207   -1.6517   5.4182  -4.8342
 B26  C22  C   C1     0  -0.267   -2.0620   4.2131  -4.2845
 B26  O7   O   O      0  -0.483   -2.5914  -4.2427  -0.0416
 B26  O5   O   O      0  -0.473   -4.4901   2.9297  -1.9709
 B26  I    I   I      0   0.067    0.1770   5.5066  -5.8700
 B26  N4   N   NH1    0  -0.640   -4.2314  -3.1310   1.0329
 B26  C31  C   CH1    0  -0.196   -5.0276  -4.2958   1.3044
 B26  C32  C   C      0   0.518   -4.3892  -5.1594   2.3955
 B26  C33  C   CH2    0  -0.319   -6.4305  -3.8712   1.7606
 B26  C34  C   C      0   0.575   -7.0441  -1.7523   0.6772
 B26  C35  C   CH2    0  -0.697   -7.8272  -1.1334  -0.4675
 B26  C36  C   CR6    0   0.156   -8.1482   0.3115  -0.2260
 B26  C37  C   CR16   0  -0.418   -9.3261   0.6610   0.4373
 B26  C38  C   CR6    0   0.309   -9.6251   1.9890   0.6958
 B26  C39  C   CR6    0   0.273   -8.7393   2.9995   0.2853
 B26  C40  C   CR16   0  -0.347   -7.5751   2.6508  -0.3747
 B26  C41  C   CR16   0  -0.335   -7.2822   1.3148  -0.6262
 B26  C42  C   CH3    0  -0.431  -11.6703   1.4845   1.7981
 B26  O8   O   O      0  -0.477   -3.7425  -4.6636   3.3018
 B26  O9   O   O      0  -0.493   -6.3525  -1.0782   1.4292
 B26  O10  O   O2     0  -0.490  -10.7334   2.4330   1.3293
 B26  O11  O   OH1    0  -0.634   -9.0060   4.3023   0.5194
 B26  N5   N   NH2    0  -0.799   -4.6555  -6.4661   2.2882
 B26  H26  H   H      0   0.263    1.8575  -0.8891   4.6510
 B26  H27  H   H      0   0.285    6.3985   0.1173   3.0261
 B26  H28  H   H      0   0.266    4.6952  -0.6417   1.4495
 B26  H29  H   HCH3   0   0.255    3.5656   0.9532   7.0068
 B26  H30  H   HCH3   0   0.258    2.3985  -0.3529   6.8265
 B26  H31  H   HCH3   0   0.256    4.0560  -0.7078   7.3019
 B26  H1   H   HNH1   0   0.411    2.7914  -0.1168   0.5145
 B26  H14  H   HCH1   0   0.310    1.4183  -0.6831  -1.1335
 B26  H12  H   HCH2   0   0.270    1.2713  -3.4614   0.1121
 B26  H13  H   HCH2   0   0.268    1.0669  -3.0168  -1.5816
 B26  H10  H   H      0   0.243    3.0520  -2.0693  -2.8631
 B26  H9   H   H      0   0.244    3.4624  -3.7869   1.0306
 B26  H11  H   H      0   0.244    5.4725  -2.1608  -3.1622
 B26  H8   H   H      0   0.243    5.8856  -3.8786   0.7416
 B26  H2   H   HNH1   0   0.408   -0.8032  -2.8157  -0.7346
 B26  H3   H   HNH1   0   0.410   -2.8354   1.7669  -4.3785
 B26  H15  H   HCH1   0   0.282   -2.6840  -1.1152   0.7304
 B26  H16  H   HCH2   0   0.243   -3.1666  -2.1050  -2.1190
 B26  H17  H   HCH2   0   0.228   -4.3521  -1.3341  -1.0839
 B26  H18  H   HCH2   0   0.237   -2.9246   0.7430  -1.0219
 B26  H19  H   HCH2   0   0.235   -1.8093  -0.0157  -2.1499
 B26  H20  H   HCH2   0   0.240   -4.7760   0.4484  -2.7055
 B26  H21  H   HCH2   0   0.259   -3.6326  -0.2725  -3.8189
 B26  H22  H   H      0   0.270   -4.9626   5.2668  -2.8862
 B26  H23  H   H      0   0.275   -4.2183   7.3900  -3.8962
 B26  H24  H   H      0   0.286   -2.0999   7.5047  -5.1393
 B26  H25  H   H      0   0.278   -1.4339   3.3366  -4.3761
 B26  H4   H   HNH1   0   0.413   -4.5576  -2.2387   1.3776
 B26  H7   H   HNH1   0   0.412   -7.6920  -3.5885   0.0973
 B26  H32  H   HCH1   0   0.283   -5.1262  -4.8839   0.3867
 B26  H33  H   HCH2   0   0.270   -6.3663  -3.3054   2.6914
 B26  H34  H   HCH2   0   0.287   -7.0187  -4.7640   1.9670
 B26  H35  H   HCH2   0   0.295   -7.2054  -1.2348  -1.3634
 B26  H36  H   HCH2   0   0.285   -8.7333  -1.7106  -0.6637
 B26  H37  H   HCR6   0   0.276  -10.0068  -0.1232   0.7467
 B26  H38  H   HCR6   0   0.262   -6.8908   3.4261  -0.6957
 B26  H39  H   HCR6   0   0.250   -6.3618   1.0730  -1.1420
 B26  H40  H   HCH3   0   0.262  -12.4620   2.0457   2.2876
 B26  H41  H   HCH3   0   0.230  -12.1021   0.9027   0.9797
 B26  H42  H   HCH3   0   0.230  -11.2231   0.7983   2.5215
 B26  H45  H   HOH1   0   0.470   -9.8387   4.3875   0.9994
 B26  H5   H   HNH2   0   0.411   -5.1421  -6.8464   1.4947
 B26  H6   H   HNH2   0   0.406   -4.3265  -7.1169   2.9830
 B26  N6   N   NH1    0  -0.624   -7.1343  -3.0902   0.7722
 B26  N3   N   NH1    0  -0.647   -3.3704   1.7422  -3.5269

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
 B26  I    C21  single    2.104  0.020  2.104
 B26  C20  C21  aromatic  1.387  0.020  1.387
 B26  C20  C19  aromatic  1.389  0.020  1.389
 B26  C21  C22  aromatic  1.387  0.020  1.387
 B26  C19  C18  aromatic  1.385  0.020  1.385
 B26  C22  C17  aromatic  1.393  0.020  1.393
 B26  C18  C17  aromatic  1.392  0.020  1.392
 B26  C17  C16  single    1.499  0.020  1.499
 B26  C16  O5   double    1.224  0.020  1.224
 B26  C16  N3   single    1.341  0.020  1.341
 B26  N3   C15  single    1.446  0.020  1.446
 B26  C15  C14  single    1.525  0.020  1.525
 B26  C14  C13  single    1.521  0.020  1.521
 B26  BR   C27  single    1.889  0.020  1.889
 B26  C30  C26  single    1.498  0.020  1.498
 B26  C13  C11  single    1.537  0.020  1.537
 B26  C26  C27  aromatic  1.396  0.020  1.396
 B26  C26  C25  aromatic  1.391  0.020  1.391
 B26  C27  C28  aromatic  1.387  0.020  1.387
 B26  O7   C12  double    1.222  0.020  1.222
 B26  C11  C12  single    1.524  0.020  1.524
 B26  C11  N2   single    1.440  0.020  1.440
 B26  C12  N4   single    1.338  0.020  1.338
 B26  C25  C24  aromatic  1.390  0.020  1.390
 B26  C28  C29  aromatic  1.385  0.020  1.385
 B26  N4   C31  single    1.437  0.020  1.437
 B26  N2   C10  single    1.341  0.020  1.341
 B26  C24  C29  aromatic  1.390  0.020  1.390
 B26  C24  C23  single    1.492  0.020  1.492
 B26  C33  C31  single    1.535  0.020  1.535
 B26  C33  N6   single    1.443  0.020  1.443
 B26  N1   C23  single    1.341  0.020  1.341
 B26  N1   C9   single    1.440  0.020  1.440
 B26  C31  C32  single    1.531  0.020  1.531
 B26  C42  O10  single    1.413  0.020  1.413
 B26  C23  O6   double    1.224  0.020  1.224
 B26  C10  C9   single    1.535  0.020  1.535
 B26  C10  O4   double    1.219  0.020  1.219
 B26  C8   C9   single    1.541  0.020  1.541
 B26  C8   C5   single    1.502  0.020  1.502
 B26  N6   C34  single    1.344  0.020  1.344
 B26  O10  C38  single    1.352  0.020  1.352
 B26  C35  C34  single    1.519  0.020  1.519
 B26  C35  C36  single    1.500  0.020  1.500
 B26  C37  C38  aromatic  1.386  0.020  1.386
 B26  C37  C36  aromatic  1.396  0.020  1.396
 B26  C34  O9   double    1.224  0.020  1.224
 B26  C6   C5   aromatic  1.392  0.020  1.392
 B26  C6   C7   aromatic  1.387  0.020  1.387
 B26  C38  C39  aromatic  1.405  0.020  1.405
 B26  C32  N5   single    1.338  0.020  1.338
 B26  C32  O8   double    1.219  0.020  1.219
 B26  C36  C41  aromatic  1.384  0.020  1.384
 B26  C5   C4   aromatic  1.391  0.020  1.391
 B26  C7   C2   aromatic  1.392  0.020  1.392
 B26  C39  O11  single    1.350  0.020  1.350
 B26  C39  C40  aromatic  1.383  0.020  1.383
 B26  O2   P1   deloc     1.527  0.020  1.527
 B26  C41  C40  aromatic  1.391  0.020  1.391
 B26  C4   C3   aromatic  1.387  0.020  1.387
 B26  C2   C3   aromatic  1.391  0.020  1.391
 B26  C2   C1   single    1.494  0.020  1.494
 B26  F2   C1   single    1.383  0.020  1.383
 B26  C1   P1   single    1.886  0.020  1.886
 B26  C1   F1   single    1.384  0.020  1.384
 B26  P1   O3   deloc     1.525  0.020  1.525
 B26  P1   O1   deloc     1.525  0.020  1.525
 B26  N1   H1   single    0.860  0.020  1.020
 B26  N2   H2   single    0.860  0.020  1.020
 B26  N3   H3   single    0.860  0.020  1.020
 B26  N4   H4   single    0.860  0.020  1.020
 B26  N5   H5   single    0.860  0.020  1.020
 B26  N5   H6   single    0.860  0.020  1.020
 B26  N6   H7   single    0.860  0.020  1.020
 B26  C3   H8   single    0.930  0.020  1.080
 B26  C4   H9   single    0.930  0.020  1.080
 B26  C6   H10  single    0.930  0.020  1.080
 B26  C7   H11  single    0.930  0.020  1.080
 B26  C8   H12  single    0.970  0.020  1.090
 B26  C8   H13  single    0.970  0.020  1.090
 B26  C9   H14  single    0.970  0.020  1.090
 B26  C11  H15  single    0.970  0.020  1.090
 B26  C13  H16  single    0.970  0.020  1.090
 B26  C13  H17  single    0.970  0.020  1.090
 B26  C14  H18  single    0.970  0.020  1.090
 B26  C14  H19  single    0.970  0.020  1.090
 B26  C15  H20  single    0.970  0.020  1.090
 B26  C15  H21  single    0.970  0.020  1.090
 B26  C18  H22  single    0.930  0.020  1.080
 B26  C19  H23  single    0.930  0.020  1.080
 B26  C20  H24  single    0.930  0.020  1.080
 B26  C22  H25  single    0.930  0.020  1.080
 B26  C25  H26  single    0.930  0.020  1.080
 B26  C28  H27  single    0.930  0.020  1.080
 B26  C29  H28  single    0.930  0.020  1.080
 B26  C30  H29  single    0.970  0.020  1.090
 B26  C30  H30  single    0.970  0.020  1.090
 B26  C30  H31  single    0.970  0.020  1.090
 B26  C31  H32  single    0.970  0.020  1.090
 B26  C33  H33  single    0.970  0.020  1.090
 B26  C33  H34  single    0.970  0.020  1.090
 B26  C35  H35  single    0.970  0.020  1.090
 B26  C35  H36  single    0.970  0.020  1.090
 B26  C37  H37  single    0.930  0.020  1.080
 B26  C40  H38  single    0.930  0.020  1.080
 B26  C41  H39  single    0.930  0.020  1.080
 B26  C42  H40  single    0.970  0.020  1.090
 B26  C42  H41  single    0.970  0.020  1.090
 B26  C42  H42  single    0.970  0.020  1.090
 B26  O11  H45  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
 B26  N1   C23  O6   122.46  3.000
 B26  O6   C23  C24  121.58  3.000
 B26  N1   C23  C24  115.97  3.000
 B26  C29  C24  C25  119.33  3.000
 B26  C29  C24  C23  122.02  3.000
 B26  C25  C24  C23  118.60  3.000
 B26  H26  C25  C26  118.55  3.000
 B26  H26  C25  C24  119.22  3.000
 B26  C26  C25  C24  122.23  3.000
 B26  C30  C26  C27  122.97  3.000
 B26  C27  C26  C25  116.77  3.000
 B26  C30  C26  C25  120.26  3.000
 B26  BR   C27  C28  117.98  3.000
 B26  C28  C27  C26  122.17  3.000
 B26  BR   C27  C26  119.85  3.000
 B26  H27  C28  C29  119.67  3.000
 B26  H27  C28  C27  120.80  3.000
 B26  C29  C28  C27  119.54  3.000
 B26  H28  C29  C28  118.78  3.000
 B26  H28  C29  C24  121.25  3.000
 B26  C28  C29  C24  119.94  3.000
 B26  H31  C30  H30  107.79  3.000
 B26  H31  C30  H29  107.25  3.000
 B26  H30  C30  H29  107.80  3.000
 B26  H31  C30  C26  111.69  3.000
 B26  H30  C30  C26  110.57  3.000
 B26  H29  C30  C26  111.55  3.000
 B26  H1   N1   C9   117.94  3.000
 B26  H1   N1   C23  119.97  3.000
 B26  C9   N1   C23  122.04  3.000
 B26  H14  C9   C8   107.52  3.000
 B26  H14  C9   C10  104.69  3.000
 B26  C8   C9   C10  116.42  3.000
 B26  H14  C9   N1   105.69  3.000
 B26  C8   C9   N1   112.16  3.000
 B26  C10  C9   N1   109.51  3.000
 B26  N2   C10  O4   123.46  3.000
 B26  O4   C10  C9   120.25  3.000
 B26  N2   C10  C9   116.16  3.000
 B26  H13  C8   H12  107.65  3.000
 B26  H13  C8   C5   109.36  3.000
 B26  H12  C8   C5   109.93  3.000
 B26  H13  C8   C9   108.87  3.000
 B26  H12  C8   C9   110.26  3.000
 B26  C5   C8   C9   110.70  3.000
 B26  C4   C5   C6   118.08  3.000
 B26  C4   C5   C8   120.79  3.000
 B26  C6   C5   C8   121.05  3.000
 B26  H10  C6   C7   119.18  3.000
 B26  H10  C6   C5   119.81  3.000
 B26  C7   C6   C5   121.01  3.000
 B26  H9   C4   C3   119.35  3.000
 B26  H9   C4   C5   119.50  3.000
 B26  C3   C4   C5   121.16  3.000
 B26  H11  C7   C2   120.29  3.000
 B26  H11  C7   C6   119.08  3.000
 B26  C2   C7   C6   120.63  3.000
 B26  H8   C3   C2   120.48  3.000
 B26  H8   C3   C4   118.99  3.000
 B26  C2   C3   C4   120.53  3.000
 B26  C1   C2   C3   120.82  3.000
 B26  C1   C2   C7   120.57  3.000
 B26  C3   C2   C7   118.55  3.000
 B26  P1   C1   F2   110.20  3.000
 B26  P1   C1   F1   110.20  3.000
 B26  F2   C1   F1   104.29  3.000
 B26  F1   C1   C2   108.53  3.000
 B26  P1   C1   C2   114.41  3.000
 B26  F2   C1   C2   108.71  3.000
 B26  O1   P1   O3   115.51  3.000
 B26  O1   P1   O2   114.85  3.000
 B26  O3   P1   O2   114.96  3.000
 B26  O1   P1   C1   102.55  3.000
 B26  O3   P1   C1   102.53  3.000
 B26  O2   P1   C1   103.86  3.000
 B26  H2   N2   C11  116.33  3.000
 B26  H2   N2   C10  120.21  3.000
 B26  C11  N2   C10  123.29  3.000
 B26  H15  C11  C13  109.03  3.000
 B26  H15  C11  C12  109.95  3.000
 B26  C13  C11  C12  107.96  3.000
 B26  H15  C11  N2   108.07  3.000
 B26  C12  C11  N2   109.21  3.000
 B26  C13  C11  N2   112.61  3.000
 B26  N4   C12  O7   123.39  3.000
 B26  N4   C12  C11  114.39  3.000
 B26  O7   C12  C11  122.07  3.000
 B26  H17  C13  H16  106.41  3.000
 B26  H17  C13  C14  109.17  3.000
 B26  H16  C13  C14  109.98  3.000
 B26  H17  C13  C11  107.90  3.000
 B26  H16  C13  C11  109.05  3.000
 B26  C14  C13  C11  114.05  3.000
 B26  H19  C14  H18  107.21  3.000
 B26  H19  C14  C15  108.96  3.000
 B26  H18  C14  C15  109.75  3.000
 B26  H19  C14  C13  110.47  3.000
 B26  H18  C14  C13  110.08  3.000
 B26  C15  C14  C13  110.32  3.000
 B26  H21  C15  H20  106.72  3.000
 B26  H21  C15  C14  110.03  3.000
 B26  H20  C15  C14  110.11  3.000
 B26  H21  C15  N3   107.21  3.000
 B26  H20  C15  N3   109.22  3.000
 B26  C14  C15  N3   113.31  3.000
 B26  O5   C16  C17  120.56  3.000
 B26  O5   C16  N3   123.09  3.000
 B26  C17  C16  N3   116.34  3.000
 B26  C22  C17  C18  119.63  3.000
 B26  C18  C17  C16  118.15  3.000
 B26  C22  C17  C16  122.19  3.000
 B26  H22  C18  C19  119.93  3.000
 B26  H22  C18  C17  119.87  3.000
 B26  C19  C18  C17  120.20  3.000
 B26  H23  C19  C20  119.37  3.000
 B26  H23  C19  C18  120.04  3.000
 B26  C20  C19  C18  120.59  3.000
 B26  H24  C20  C21  121.21  3.000
 B26  H24  C20  C19  119.93  3.000
 B26  C21  C20  C19  118.85  3.000
 B26  I    C21  C22  119.28  3.000
 B26  C22  C21  C20  121.29  3.000
 B26  I    C21  C20  119.44  3.000
 B26  H25  C22  C21  119.90  3.000
 B26  H25  C22  C17  120.65  3.000
 B26  C21  C22  C17  119.43  3.000
 B26  H4   N4   C31  118.19  3.000
 B26  H4   N4   C12  119.66  3.000
 B26  C31  N4   C12  122.14  3.000
 B26  H32  C31  C33  108.39  3.000
 B26  H32  C31  C32  109.39  3.000
 B26  C33  C31  C32  108.98  3.000
 B26  H32  C31  N4   109.09  3.000
 B26  C32  C31  N4   111.15  3.000
 B26  C33  C31  N4   109.78  3.000
 B26  N5   C32  O8   124.24  3.000
 B26  O8   C32  C31  121.45  3.000
 B26  N5   C32  C31  114.25  3.000
 B26  H34  C33  H33  107.17  3.000
 B26  H34  C33  C31  108.86  3.000
 B26  H33  C33  C31  110.07  3.000
 B26  H34  C33  N6   108.07  3.000
 B26  H33  C33  N6   109.41  3.000
 B26  C31  C33  N6   113.07  3.000
 B26  O9   C34  C35  122.00  3.000
 B26  O9   C34  N6   122.87  3.000
 B26  C35  C34  N6   115.10  3.000
 B26  H36  C35  H35  105.97  3.000
 B26  H36  C35  C36  111.13  3.000
 B26  H35  C35  C36  110.02  3.000
 B26  H36  C35  C34  110.36  3.000
 B26  H35  C35  C34  106.63  3.000
 B26  C36  C35  C34  112.44  3.000
 B26  C41  C36  C37  118.92  3.000
 B26  C41  C36  C35  121.18  3.000
 B26  C37  C36  C35  119.88  3.000
 B26  H37  C37  C38  120.32  3.000
 B26  H37  C37  C36  118.98  3.000
 B26  C38  C37  C36  120.70  3.000
 B26  O10  C38  C39  114.68  3.000
 B26  C39  C38  C37  119.92  3.000
 B26  O10  C38  C37  125.40  3.000
 B26  O11  C39  C40  119.49  3.000
 B26  C40  C39  C38  119.26  3.000
 B26  O11  C39  C38  121.25  3.000
 B26  H38  C40  C41  120.08  3.000
 B26  H38  C40  C39  119.53  3.000
 B26  C41  C40  C39  120.39  3.000
 B26  H39  C41  C40  118.68  3.000
 B26  H39  C41  C36  120.52  3.000
 B26  C40  C41  C36  120.81  3.000
 B26  H42  C42  H41  108.85  3.000
 B26  H42  C42  H40  108.91  3.000
 B26  H41  C42  H40  108.93  3.000
 B26  H42  C42  O10  111.70  3.000
 B26  H41  C42  O10  111.76  3.000
 B26  H40  C42  O10  106.60  3.000
 B26  C42  O10  C38  118.60  3.000
 B26  H45  O11  C39  109.99  3.000
 B26  H6   N5   H5   117.26  3.000
 B26  H6   N5   C32  120.71  3.000
 B26  H5   N5   C32  121.94  3.000
 B26  H7   N6   C34  118.82  3.000
 B26  H7   N6   C33  117.46  3.000
 B26  C34  N6   C33  123.66  3.000
 B26  H3   N3   C16  119.77  3.000
 B26  H3   N3   C15  117.40  3.000
 B26  C16  N3   C15  122.79  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
 B26  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 B26  CONST_02  C27  C28  C29  C24     0.00   0.0  0
 B26  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 B26  CONST_04  C28  C29  C24  C25     0.00   0.0  0
 B26  CONST_05  C29  C28  C27  C26     0.00   0.0  0
 B26  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 B26  CONST_07  C2   C7   C6   C5      0.00   0.0  0
 B26  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 B26  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 B26  CONST_10  C3   C2   C7   C6      0.00   0.0  0
 B26  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 B26  CONST_12  C7   C2   C3   C4      0.00   0.0  0
 B26  CONST_13  C20  C21  C22  C17     0.00   0.0  0
 B26  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 B26  CONST_15  C21  C20  C19  C18     0.00   0.0  0
 B26  CONST_16  C21  C22  C17  C18     0.00   0.0  0
 B26  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 B26  CONST_18  C22  C17  C18  C19     0.00   0.0  0
 B26  CONST_19  C39  C38  C37  C36     0.00   0.0  0
 B26  CONST_20  C39  C40  C41  C36     0.00   0.0  0
 B26  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 B26  CONST_22  C40  C41  C36  C37     0.00   0.0  0
 B26  CONST_23  C41  C36  C37  C38     0.00   0.0  0
 B26  CONST_24  C41  C40  C39  C38     0.00   0.0  0
 B26  CONST_25  C26  C25  C24  C23   180.00   0.0  0
 B26  CONST_26  C28  C29  C24  C23   180.00   0.0  0
 B26  CONST_27  C30  C26  C25  C24   180.00   0.0  0
 B26  CONST_28  BR   C27  C26  C25   180.00   0.0  0
 B26  CONST_29  C30  C26  C27  C28   180.00   0.0  0
 B26  CONST_30  BR   C27  C28  C29   180.00   0.0  0
 B26  CONST_31  C7   C6   C5   C8    180.00   0.0  0
 B26  CONST_32  C3   C4   C5   C8    180.00   0.0  0
 B26  CONST_33  C1   C2   C7   C6    180.00   0.0  0
 B26  CONST_34  C1   C2   C3   C4    180.00   0.0  0
 B26  CONST_35  C21  C22  C17  C16   180.00   0.0  0
 B26  CONST_36  C19  C18  C17  C16   180.00   0.0  0
 B26  CONST_37  I    C21  C22  C17   180.00   0.0  0
 B26  CONST_38  I    C21  C20  C19   180.00   0.0  0
 B26  CONST_39  C38  C37  C36  C35   180.00   0.0  0
 B26  CONST_40  C40  C41  C36  C35   180.00   0.0  0
 B26  CONST_41  O10  C38  C37  C36   180.00   0.0  0
 B26  CONST_42  O11  C39  C38  C37   180.00   0.0  0
 B26  CONST_43  O10  C38  C39  C40   180.00   0.0  0
 B26  CONST_44  O11  C39  C40  C41   180.00   0.0  0
 B26  CONST_45  H27  C28  C29  C24   180.00   0.0  0
 B26  CONST_46  H28  C29  C24  C25   180.00   0.0  0
 B26  CONST_47  H26  C25  C26  C27   180.00   0.0  0
 B26  CONST_48  H11  C7   C6   C5    180.00   0.0  0
 B26  CONST_49  H8   C3   C4   C5    180.00   0.0  0
 B26  CONST_50  H9   C4   C5   C6    180.00   0.0  0
 B26  CONST_51  H10  C6   C5   C4    180.00   0.0  0
 B26  CONST_52  H23  C19  C18  C17   180.00   0.0  0
 B26  CONST_53  H24  C20  C19  C18   180.00   0.0  0
 B26  CONST_54  H25  C22  C17  C18   180.00   0.0  0
 B26  CONST_55  H22  C18  C19  C20   180.00   0.0  0
 B26  CONST_56  H38  C40  C41  C36   180.00   0.0  0
 B26  CONST_57  H39  C41  C36  C37   180.00   0.0  0
 B26  CONST_58  H37  C37  C38  C39   180.00   0.0  0
 B26  CONST_59  C9   N1   C23  C24   180.00   0.0  0
 B26  CONST_60  C17  C16  N3   C15   180.00   0.0  0
 B26  CONST_61  H1   N1   C23  C24     0.00   0.0  0
 B26  CONST_62  H3   N3   C16  C17     0.00   0.0  0
 B26  CONST_63  C9   N1   C23  O6      0.00   0.0  0
 B26  CONST_64  C11  N2   C10  C9    180.00   0.0  0
 B26  CONST_65  C11  N2   C10  O4      0.00   0.0  0
 B26  CONST_66  C31  N4   C12  C11   180.00   0.0  0
 B26  CONST_67  O5   C16  N3   C15     0.00   0.0  0
 B26  CONST_68  C31  N4   C12  O7      0.00   0.0  0
 B26  CONST_69  C35  C34  N6   C33   180.00   0.0  0
 B26  CONST_70  O9   C34  N6   C33     0.00   0.0  0
 B26  CONST_71  H2   N2   C10  C9      0.00   0.0  0
 B26  CONST_72  H4   N4   C12  C11     0.00   0.0  0
 B26  CONST_73  H5   N5   C32  C31     0.00   0.0  0
 B26  CONST_74  H6   N5   C32  C31   180.00   0.0  0
 B26  CONST_75  H7   N6   C34  C35     0.00   0.0  0
 B26  Var_01    N1   C23  C24  C25   149.34  30.0  2
 B26  Var_02    C6   C5   C8   C9    -78.24  30.0  2
 B26  Var_03    F2   C1   C2   C7    149.17  30.0  2
 B26  Var_04    C22  C17  C16  N3    -28.69  30.0  2
 B26  Var_05    C37  C36  C35  C34   -89.20  30.0  2
 B26  Var_06    H29  C30  C26  C25  -119.54  30.0  2
 B26  Var_07    O2   P1   C1   C2   -179.46  30.0  3
 B26  Var_08    C36  C35  C34  N6    157.13  30.0  1
 B26  Var_09    H40  C42  O10  C38   178.81  30.0  3
 B26  Var_10    C13  C14  C15  N3    179.78  30.0  3
 B26  Var_11    C15  C14  C13  C11  -175.70  30.0  2
 B26  Var_12    C16  N3   C15  C14   -79.97  30.0  1
 B26  Var_13    C34  N6   C33  C31   -88.18  30.0  3

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
 B26  chir_01  C9   N1  C10  C8   positiv
 B26  chir_02  C11  N2  C12  C13  positiv
 B26  chir_03  C31  N4  C33  C32  positiv

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
 B26  plan-1   C23  0.020
 B26  plan-1   C24  0.020
 B26  plan-1   C25  0.020
 B26  plan-1   C26  0.020
 B26  plan-1   C27  0.020
 B26  plan-1   C28  0.020
 B26  plan-1   C29  0.020
 B26  plan-1   C30  0.020
 B26  plan-1   BR   0.020
 B26  plan-1   H26  0.020
 B26  plan-1   H27  0.020
 B26  plan-1   H28  0.020
 B26  plan-2   C33  0.020
 B26  plan-2   C34  0.020
 B26  plan-2   C35  0.020
 B26  plan-2   O9   0.020
 B26  plan-2   H7   0.020
 B26  plan-2   N6   0.020
 B26  plan-3   C8   0.020
 B26  plan-3   C5   0.020
 B26  plan-3   C6   0.020
 B26  plan-3   C4   0.020
 B26  plan-3   C7   0.020
 B26  plan-3   C3   0.020
 B26  plan-3   C2   0.020
 B26  plan-3   C1   0.020
 B26  plan-3   H10  0.020
 B26  plan-3   H9   0.020
 B26  plan-3   H11  0.020
 B26  plan-3   H8   0.020
 B26  plan-4   C16  0.020
 B26  plan-4   C17  0.020
 B26  plan-4   C18  0.020
 B26  plan-4   C19  0.020
 B26  plan-4   C20  0.020
 B26  plan-4   C21  0.020
 B26  plan-4   C22  0.020
 B26  plan-4   I    0.020
 B26  plan-4   H22  0.020
 B26  plan-4   H23  0.020
 B26  plan-4   H24  0.020
 B26  plan-4   H25  0.020
 B26  plan-5   C35  0.020
 B26  plan-5   C36  0.020
 B26  plan-5   C37  0.020
 B26  plan-5   C38  0.020
 B26  plan-5   C39  0.020
 B26  plan-5   C40  0.020
 B26  plan-5   C41  0.020
 B26  plan-5   O10  0.020
 B26  plan-5   O11  0.020
 B26  plan-5   H37  0.020
 B26  plan-5   H38  0.020
 B26  plan-5   H39  0.020
 B26  plan-6   C23  0.020
 B26  plan-6   C24  0.020
 B26  plan-6   O6   0.020
 B26  plan-6   N1   0.020
 B26  plan-6   C9   0.020
 B26  plan-6   H1   0.020
 B26  plan-7   C9   0.020
 B26  plan-7   C10  0.020
 B26  plan-7   O4   0.020
 B26  plan-7   N2   0.020
 B26  plan-7   C11  0.020
 B26  plan-7   H2   0.020
 B26  plan-8   C11  0.020
 B26  plan-8   C12  0.020
 B26  plan-8   O7   0.020
 B26  plan-8   N4   0.020
 B26  plan-8   C31  0.020
 B26  plan-8   H4   0.020
 B26  plan-9   C15  0.020
 B26  plan-9   C16  0.020
 B26  plan-9   C17  0.020
 B26  plan-9   O5   0.020
 B26  plan-9   H3   0.020
 B26  plan-9   N3   0.020
 B26  plan-10  C31  0.020
 B26  plan-10  C32  0.020
 B26  plan-10  O8   0.020
 B26  plan-10  N5   0.020
 B26  plan-10  H5   0.020
 B26  plan-10  H6   0.020

