# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 06:03:34 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O
#
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
 A89  A89  N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide  peptide  75  46  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A89
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
 A89  C23  C   C      0   0.550  -2.7960   1.5151  -1.9094
 A89  C24  C   CR6    0   0.002  -3.7717   2.5113  -1.3702
 A89  C25  C   CR16   0  -0.333  -5.0807   2.4610  -1.8360
 A89  C26  C   CR6    0   0.177  -6.0633   3.3402  -1.3920
 A89  C27  C   CR6    0  -0.180  -5.6697   4.3063  -0.4640
 A89  C28  C   CR16   0  -0.200  -4.3664   4.3930   0.0022
 A89  C29  C   CR16   0  -0.316  -3.4175   3.4900  -0.4483
 A89  C30  C   CH3    0  -0.726  -7.4657   3.2231  -1.9050
 A89  O7   O   O      0  -0.479  -2.9284   1.0408  -3.0277
 A89  BR   BR  BR     0  -0.036  -6.9305   5.5512   0.1908
 A89  N1   N   NH1    0  -0.645  -1.7998   1.1668  -1.0793
 A89  C9   C   CH1    0  -0.208  -0.7988   0.1924  -1.4202
 A89  C10  C   C      0   0.589   0.0664   0.6988  -2.5815
 A89  O4   O   O      0  -0.476   0.0459   1.8599  -2.9473
 A89  C8   C   CH2    0  -0.567  -1.3819  -1.2232  -1.6278
 A89  C5   C   CR6    0   0.144  -2.2829  -1.6098  -0.4899
 A89  C6   C   CR16   0  -0.296  -1.7485  -2.0344   0.7230
 A89  C4   C   CR16   0  -0.302  -3.6669  -1.5181  -0.5983
 A89  C7   C   CR16   0  -0.292  -2.5679  -2.3497   1.7965
 A89  C3   C   CR16   0  -0.272  -4.4915  -1.8335   0.4712
 A89  C2   C   CR6    0  -0.053  -3.9507  -2.2379   1.6883
 A89  C1   C   CT     0   0.452  -4.8515  -2.5996   2.8249
 A89  F1   F   F      0  -0.377  -4.1569  -2.4429   4.0094
 A89  F2   F   F      0  -0.382  -5.8652  -1.6588   2.8965
 A89  P1   P   P      0   1.101  -5.5773  -4.3381   2.7204
 A89  O2   O   O      0  -0.888  -6.3776  -4.4817   4.0126
 A89  O1   O   OP    -1  -0.877  -6.4184  -4.2705   1.4489
 A89  O3   O   OP    -1  -0.878  -4.3299  -5.2111   2.6355
 A89  N2   N   NH1    0  -0.647   0.9125  -0.2057  -3.1026
 A89  N4   N   NH1    0  -0.653   5.7799  -1.8532  -1.9734
 A89  C11  C   CH1    0  -0.198   1.7955   0.1154  -4.1921
 A89  C12  C   C      0   0.518   1.0231   0.1654  -5.5134
 A89  C13  C   CH2    0  -0.459   2.9151  -0.9240  -4.2757
 A89  C14  C   CH2    0  -0.469   3.8321  -0.8808  -3.0597
 A89  C15  C   CH2    0  -0.241   4.9119  -1.9468  -3.1294
 A89  C16  C   C      0   0.535   6.6248  -2.8307  -1.6154
 A89  C17  C   CR6    0  -0.026   7.4453  -2.5699  -0.3895
 A89  C18  C   CR16   0  -0.268   8.6952  -3.1730  -0.2864
 A89  C19  C   CR16   0  -0.234   9.4778  -2.9627   0.8368
 A89  C20  C   CR16   0  -0.223   9.0186  -2.1692   1.8801
 A89  C21  C   CR6    0  -0.207   7.7629  -1.5892   1.7781
 A89  C22  C   CR16   0  -0.262   6.9718  -1.7790   0.6552
 A89  O5   O   O      0  -0.475   0.0247  -0.5085  -5.6990
 A89  O6   O   O      0  -0.487   6.7359  -3.8801  -2.2341
 A89  I    I   I      0   0.066   7.0366  -0.4097   3.3607
 A89  N3   N   NH2    0  -0.800   1.5637   0.9720  -6.4362
 A89  H24  H   HCR6   0   0.261  -5.3539   1.7039  -2.5605
 A89  H25  H   HCR6   0   0.284  -4.0809   5.1600   0.7094
 A89  H26  H   HCR6   0   0.271  -2.4017   3.5834  -0.0863
 A89  H27  H   HCH3   0   0.256  -8.1707   3.0119  -1.0995
 A89  H28  H   HCH3   0   0.255  -7.7958   4.1414  -2.3924
 A89  H29  H   HCH3   0   0.257  -7.5400   2.4161  -2.6315
 A89  H1   H   HNH1   0   0.411  -1.8094   1.5003  -0.1308
 A89  H12  H   HCH1   0   0.311  -0.1304   0.1433  -0.5552
 A89  H10  H   HCH2   0   0.274  -1.9157  -1.2736  -2.5758
 A89  H11  H   HCH2   0   0.259  -0.5603  -1.9411  -1.6785
 A89  H8   H   HCR6   0   0.243  -0.6735  -2.1253   0.8334
 A89  H7   H   HCR6   0   0.240  -4.1105  -1.1990  -1.5340
 A89  H9   H   HCR6   0   0.245  -2.1150  -2.6823   2.7203
 A89  H6   H   HCR6   0   0.243  -5.5633  -1.7656   0.3491
 A89  H2   H   HNH1   0   0.406   0.8333  -1.1746  -2.8410
 A89  H5   H   HNH1   0   0.408   5.8681  -0.9488  -1.5372
 A89  H13  H   HCH1   0   0.275   2.2421   1.0957  -4.0023
 A89  H14  H   HCH2   0   0.248   2.4765  -1.9210  -4.3889
 A89  H15  H   HCH2   0   0.260   3.5009  -0.7421  -5.1794
 A89  H16  H   HCH2   0   0.240   4.2935   0.1100  -2.9991
 A89  H17  H   HCH2   0   0.244   3.2533  -1.0160  -2.1427
 A89  H18  H   HCH2   0   0.236   5.4911  -1.8419  -4.0528
 A89  H19  H   HCH2   0   0.244   4.4557  -2.9378  -3.1508
 A89  H20  H   HCR6   0   0.269   9.0608  -3.7991  -1.0888
 A89  H21  H   HCR6   0   0.275  10.4547  -3.4212   0.9103
 A89  H22  H   HCR6   0   0.286   9.6380  -2.0177   2.7536
 A89  H23  H   HCR6   0   0.281   5.9852  -1.3374   0.6048
 A89  H3   H   HNH2   0   0.408   2.3787   1.5285  -6.2441
 A89  H4   H   HNH2   0   0.404   1.1816   1.0189  -7.3667

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
 A89  I    C21  single    2.103  0.020  2.103
 A89  C20  C21  aromatic  1.387  0.020  1.387
 A89  C20  C19  aromatic  1.389  0.020  1.389
 A89  C21  C22  aromatic  1.387  0.020  1.387
 A89  C19  C18  aromatic  1.385  0.020  1.385
 A89  C22  C17  aromatic  1.393  0.020  1.393
 A89  C18  C17  aromatic  1.392  0.020  1.392
 A89  C17  C16  single    1.498  0.020  1.498
 A89  C16  O6   double    1.223  0.020  1.223
 A89  C16  N4   single    1.341  0.020  1.341
 A89  N4   C15  single    1.449  0.020  1.449
 A89  C15  C14  single    1.519  0.020  1.519
 A89  BR   C27  single    1.889  0.020  1.889
 A89  C14  C13  single    1.524  0.020  1.524
 A89  C30  C26  single    1.498  0.020  1.498
 A89  C13  C11  single    1.530  0.020  1.530
 A89  C27  C26  aromatic  1.396  0.020  1.396
 A89  C27  C28  aromatic  1.387  0.020  1.387
 A89  C26  C25  aromatic  1.391  0.020  1.391
 A89  N3   C12  single    1.340  0.020  1.340
 A89  C28  C29  aromatic  1.385  0.020  1.385
 A89  C25  C24  aromatic  1.390  0.020  1.390
 A89  C11  C12  single    1.531  0.020  1.531
 A89  C11  N2   single    1.439  0.020  1.439
 A89  C12  O5   double    1.219  0.020  1.219
 A89  N2   C10  single    1.344  0.020  1.344
 A89  C29  C24  aromatic  1.390  0.020  1.390
 A89  C24  C23  single    1.495  0.020  1.495
 A89  N1   C23  single    1.343  0.020  1.343
 A89  N1   C9   single    1.438  0.020  1.438
 A89  C23  O7   double    1.222  0.020  1.222
 A89  C10  C9   single    1.534  0.020  1.534
 A89  C10  O4   double    1.218  0.020  1.218
 A89  C8   C9   single    1.545  0.020  1.545
 A89  C8   C5   single    1.502  0.020  1.502
 A89  C6   C5   aromatic  1.392  0.020  1.392
 A89  C6   C7   aromatic  1.387  0.020  1.387
 A89  C5   C4   aromatic  1.391  0.020  1.391
 A89  C7   C2   aromatic  1.391  0.020  1.391
 A89  O2   P1   deloc     1.527  0.020  1.527
 A89  C4   C3   aromatic  1.387  0.020  1.387
 A89  C2   C3   aromatic  1.392  0.020  1.392
 A89  C2   C1   single    1.495  0.020  1.495
 A89  F2   C1   single    1.385  0.020  1.385
 A89  C1   P1   single    1.887  0.020  1.887
 A89  C1   F1   single    1.382  0.020  1.382
 A89  P1   O1   deloc     1.526  0.020  1.526
 A89  P1   O3   deloc     1.525  0.020  1.525
 A89  N1   H1   single    0.860  0.020  1.020
 A89  N2   H2   single    0.860  0.020  1.020
 A89  N3   H3   single    0.860  0.020  1.020
 A89  N3   H4   single    0.860  0.020  1.020
 A89  N4   H5   single    0.860  0.020  1.020
 A89  C3   H6   single    0.930  0.020  1.080
 A89  C4   H7   single    0.930  0.020  1.080
 A89  C6   H8   single    0.930  0.020  1.080
 A89  C7   H9   single    0.930  0.020  1.080
 A89  C8   H10  single    0.970  0.020  1.090
 A89  C8   H11  single    0.970  0.020  1.090
 A89  C9   H12  single    0.970  0.020  1.090
 A89  C11  H13  single    0.970  0.020  1.090
 A89  C13  H14  single    0.970  0.020  1.090
 A89  C13  H15  single    0.970  0.020  1.090
 A89  C14  H16  single    0.970  0.020  1.090
 A89  C14  H17  single    0.970  0.020  1.090
 A89  C15  H18  single    0.970  0.020  1.090
 A89  C15  H19  single    0.970  0.020  1.090
 A89  C18  H20  single    0.930  0.020  1.080
 A89  C19  H21  single    0.930  0.020  1.080
 A89  C20  H22  single    0.930  0.020  1.080
 A89  C22  H23  single    0.930  0.020  1.080
 A89  C25  H24  single    0.930  0.020  1.080
 A89  C28  H25  single    0.930  0.020  1.080
 A89  C29  H26  single    0.930  0.020  1.080
 A89  C30  H27  single    0.970  0.020  1.090
 A89  C30  H28  single    0.970  0.020  1.090
 A89  C30  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
 A89  N1   C23  O7   123.05  3.000
 A89  O7   C23  C24  121.20  3.000
 A89  N1   C23  C24  115.73  3.000
 A89  C29  C24  C25  119.18  3.000
 A89  C29  C24  C23  122.81  3.000
 A89  C25  C24  C23  118.00  3.000
 A89  H24  C25  C26  118.50  3.000
 A89  H24  C25  C24  119.14  3.000
 A89  C26  C25  C24  122.35  3.000
 A89  C30  C26  C27  123.07  3.000
 A89  C27  C26  C25  116.76  3.000
 A89  C30  C26  C25  120.16  3.000
 A89  BR   C27  C28  118.00  3.000
 A89  C28  C27  C26  122.12  3.000
 A89  BR   C27  C26  119.89  3.000
 A89  H25  C28  C29  119.62  3.000
 A89  H25  C28  C27  120.81  3.000
 A89  C29  C28  C27  119.58  3.000
 A89  H26  C29  C28  118.54  3.000
 A89  H26  C29  C24  121.44  3.000
 A89  C28  C29  C24  120.00  3.000
 A89  H29  C30  H28  107.78  3.000
 A89  H29  C30  H27  107.77  3.000
 A89  H28  C30  H27  107.30  3.000
 A89  H29  C30  C26  110.52  3.000
 A89  H28  C30  C26  111.75  3.000
 A89  H27  C30  C26  111.54  3.000
 A89  H1   N1   C9   117.07  3.000
 A89  H1   N1   C23  119.34  3.000
 A89  C9   N1   C23  123.08  3.000
 A89  H12  C9   C8   107.20  3.000
 A89  H12  C9   C10  105.59  3.000
 A89  C8   C9   C10  114.43  3.000
 A89  H12  C9   N1   105.56  3.000
 A89  C8   C9   N1   112.96  3.000
 A89  C10  C9   N1   110.39  3.000
 A89  N2   C10  O4   122.41  3.000
 A89  O4   C10  C9   122.19  3.000
 A89  N2   C10  C9   115.24  3.000
 A89  H11  C8   H10  107.33  3.000
 A89  H11  C8   C5   108.49  3.000
 A89  H10  C8   C5   110.70  3.000
 A89  H11  C8   C9   108.94  3.000
 A89  H10  C8   C9   110.14  3.000
 A89  C5   C8   C9   111.13  3.000
 A89  C4   C5   C6   118.04  3.000
 A89  C4   C5   C8   121.38  3.000
 A89  C6   C5   C8   120.56  3.000
 A89  H8   C6   C7   119.20  3.000
 A89  H8   C6   C5   119.67  3.000
 A89  C7   C6   C5   121.14  3.000
 A89  H7   C4   C3   119.30  3.000
 A89  H7   C4   C5   119.60  3.000
 A89  C3   C4   C5   121.09  3.000
 A89  H9   C7   C2   120.49  3.000
 A89  H9   C7   C6   118.93  3.000
 A89  C2   C7   C6   120.58  3.000
 A89  H6   C3   C2   120.15  3.000
 A89  H6   C3   C4   119.23  3.000
 A89  C2   C3   C4   120.62  3.000
 A89  C1   C2   C3   120.07  3.000
 A89  C1   C2   C7   121.36  3.000
 A89  C3   C2   C7   118.52  3.000
 A89  P1   C1   F2   110.32  3.000
 A89  P1   C1   F1   110.20  3.000
 A89  F2   C1   F1   104.28  3.000
 A89  F1   C1   C2   108.75  3.000
 A89  P1   C1   C2   114.37  3.000
 A89  F2   C1   C2   108.43  3.000
 A89  O3   P1   O1   115.45  3.000
 A89  O3   P1   O2   114.97  3.000
 A89  O1   P1   O2   114.86  3.000
 A89  O3   P1   C1   102.47  3.000
 A89  O1   P1   C1   102.56  3.000
 A89  O2   P1   C1   103.97  3.000
 A89  H2   N2   C11  117.38  3.000
 A89  H2   N2   C10  119.84  3.000
 A89  C11  N2   C10  122.00  3.000
 A89  H5   N4   C16  118.91  3.000
 A89  H5   N4   C15  117.11  3.000
 A89  C16  N4   C15  122.93  3.000
 A89  H13  C11  C13  108.64  3.000
 A89  H13  C11  C12  109.05  3.000
 A89  C13  C11  C12  110.13  3.000
 A89  H13  C11  N2   108.62  3.000
 A89  C12  C11  N2   110.56  3.000
 A89  C13  C11  N2   109.81  3.000
 A89  N3   C12  O5   123.96  3.000
 A89  O5   C12  C11  121.77  3.000
 A89  N3   C12  C11  114.24  3.000
 A89  H15  C13  H14  106.32  3.000
 A89  H15  C13  C14  109.44  3.000
 A89  H14  C13  C14  110.44  3.000
 A89  H15  C13  C11  108.94  3.000
 A89  H14  C13  C11  109.33  3.000
 A89  C14  C13  C11  112.18  3.000
 A89  H17  C14  H16  106.78  3.000
 A89  H17  C14  C15  109.16  3.000
 A89  H16  C14  C15  109.77  3.000
 A89  H17  C14  C13  110.33  3.000
 A89  H16  C14  C13  108.87  3.000
 A89  C15  C14  C13  111.80  3.000
 A89  H19  C15  H18  106.95  3.000
 A89  H19  C15  C14  109.94  3.000
 A89  H18  C15  C14  110.33  3.000
 A89  H19  C15  N4   108.96  3.000
 A89  H18  C15  N4   110.48  3.000
 A89  C14  C15  N4   110.12  3.000
 A89  O6   C16  C17  120.89  3.000
 A89  O6   C16  N4   123.21  3.000
 A89  C17  C16  N4   115.90  3.000
 A89  C22  C17  C18  119.72  3.000
 A89  C18  C17  C16  118.50  3.000
 A89  C22  C17  C16  121.76  3.000
 A89  H20  C18  C19  119.91  3.000
 A89  H20  C18  C17  119.97  3.000
 A89  C19  C18  C17  120.12  3.000
 A89  H21  C19  C20  119.32  3.000
 A89  H21  C19  C18  120.07  3.000
 A89  C20  C19  C18  120.60  3.000
 A89  H22  C20  C21  121.29  3.000
 A89  H22  C20  C19  119.82  3.000
 A89  C21  C20  C19  118.88  3.000
 A89  I    C21  C22  119.28  3.000
 A89  C22  C21  C20  121.25  3.000
 A89  I    C21  C20  119.46  3.000
 A89  H23  C22  C21  120.13  3.000
 A89  H23  C22  C17  120.44  3.000
 A89  C21  C22  C17  119.41  3.000
 A89  H4   N3   H3   117.28  3.000
 A89  H4   N3   C12  120.76  3.000
 A89  H3   N3   C12  121.93  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
 A89  CONST_01  C27  C26  C25  C24     0.00   0.0  0
 A89  CONST_02  C27  C28  C29  C24     0.00   0.0  0
 A89  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 A89  CONST_04  C28  C29  C24  C25     0.00   0.0  0
 A89  CONST_05  C29  C28  C27  C26     0.00   0.0  0
 A89  CONST_06  C29  C24  C25  C26     0.00   0.0  0
 A89  CONST_07  C2   C7   C6   C5      0.00   0.0  0
 A89  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 A89  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 A89  CONST_10  C3   C2   C7   C6      0.00   0.0  0
 A89  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 A89  CONST_12  C7   C2   C3   C4      0.00   0.0  0
 A89  CONST_13  C20  C21  C22  C17     0.00   0.0  0
 A89  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 A89  CONST_15  C21  C20  C19  C18     0.00   0.0  0
 A89  CONST_16  C21  C22  C17  C18     0.00   0.0  0
 A89  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 A89  CONST_18  C22  C17  C18  C19     0.00   0.0  0
 A89  CONST_19  C26  C25  C24  C23   180.00   0.0  0
 A89  CONST_20  C28  C29  C24  C23   180.00   0.0  0
 A89  CONST_21  C30  C26  C25  C24   180.00   0.0  0
 A89  CONST_22  BR   C27  C26  C25   180.00   0.0  0
 A89  CONST_23  C30  C26  C27  C28   180.00   0.0  0
 A89  CONST_24  BR   C27  C28  C29   180.00   0.0  0
 A89  CONST_25  C7   C6   C5   C8    180.00   0.0  0
 A89  CONST_26  C3   C4   C5   C8    180.00   0.0  0
 A89  CONST_27  C1   C2   C7   C6    180.00   0.0  0
 A89  CONST_28  C1   C2   C3   C4    180.00   0.0  0
 A89  CONST_29  C21  C22  C17  C16   180.00   0.0  0
 A89  CONST_30  C19  C18  C17  C16   180.00   0.0  0
 A89  CONST_31  I    C21  C22  C17   180.00   0.0  0
 A89  CONST_32  I    C21  C20  C19   180.00   0.0  0
 A89  CONST_33  H25  C28  C29  C24   180.00   0.0  0
 A89  CONST_34  H26  C29  C24  C25   180.00   0.0  0
 A89  CONST_35  H24  C25  C26  C27   180.00   0.0  0
 A89  CONST_36  H9   C7   C6   C5    180.00   0.0  0
 A89  CONST_37  H6   C3   C4   C5    180.00   0.0  0
 A89  CONST_38  H7   C4   C5   C6    180.00   0.0  0
 A89  CONST_39  H8   C6   C5   C4    180.00   0.0  0
 A89  CONST_40  H21  C19  C18  C17   180.00   0.0  0
 A89  CONST_41  H22  C20  C19  C18   180.00   0.0  0
 A89  CONST_42  H23  C22  C17  C18   180.00   0.0  0
 A89  CONST_43  H20  C18  C19  C20   180.00   0.0  0
 A89  CONST_44  C9   N1   C23  C24   180.00   0.0  0
 A89  CONST_45  C17  C16  N4   C15   180.00   0.0  0
 A89  CONST_46  H1   N1   C23  C24     0.00   0.0  0
 A89  CONST_47  H5   N4   C16  C17     0.00   0.0  0
 A89  CONST_48  C9   N1   C23  O7      0.00   0.0  0
 A89  CONST_49  C11  N2   C10  C9    180.00   0.0  0
 A89  CONST_50  C11  N2   C10  O4      0.00   0.0  0
 A89  CONST_51  O6   C16  N4   C15     0.00   0.0  0
 A89  CONST_52  H2   N2   C10  C9      0.00   0.0  0
 A89  CONST_53  H3   N3   C12  C11     0.00   0.0  0
 A89  CONST_54  H4   N3   C12  C11   180.00   0.0  0
 A89  Var_01    N1   C23  C24  C25  -150.53  30.0  2
 A89  Var_02    C6   C5   C8   C9    -78.09  30.0  2
 A89  Var_03    F2   C1   C2   C7    139.22  30.0  2
 A89  Var_04    C22  C17  C16  N4     30.70  30.0  2
 A89  Var_05    H27  C30  C26  C25   118.61  30.0  2
 A89  Var_06    O2   P1   C1   C2    176.91  30.0  3
 A89  Var_07    C13  C14  C15  N4    178.68  30.0  3
 A89  Var_08    C15  C14  C13  C11   178.07  30.0  2
 A89  Var_09    C16  N4   C15  C14   164.77  30.0  2

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
 A89  chir_01  C9   N1  C10  C8   positiv
 A89  chir_02  C11  N2  C12  C13  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
 A89  plan-1  C23  0.020
 A89  plan-1  C24  0.020
 A89  plan-1  C25  0.020
 A89  plan-1  C26  0.020
 A89  plan-1  C27  0.020
 A89  plan-1  C28  0.020
 A89  plan-1  C29  0.020
 A89  plan-1  C30  0.020
 A89  plan-1  BR   0.020
 A89  plan-1  H24  0.020
 A89  plan-1  H25  0.020
 A89  plan-1  H26  0.020
 A89  plan-2  C8   0.020
 A89  plan-2  C5   0.020
 A89  plan-2  C6   0.020
 A89  plan-2  C4   0.020
 A89  plan-2  C7   0.020
 A89  plan-2  C3   0.020
 A89  plan-2  C2   0.020
 A89  plan-2  C1   0.020
 A89  plan-2  H8   0.020
 A89  plan-2  H7   0.020
 A89  plan-2  H9   0.020
 A89  plan-2  H6   0.020
 A89  plan-3  C16  0.020
 A89  plan-3  C17  0.020
 A89  plan-3  C18  0.020
 A89  plan-3  C19  0.020
 A89  plan-3  C20  0.020
 A89  plan-3  C21  0.020
 A89  plan-3  C22  0.020
 A89  plan-3  I    0.020
 A89  plan-3  H20  0.020
 A89  plan-3  H21  0.020
 A89  plan-3  H22  0.020
 A89  plan-3  H23  0.020
 A89  plan-4  C23  0.020
 A89  plan-4  C24  0.020
 A89  plan-4  O7   0.020
 A89  plan-4  N1   0.020
 A89  plan-4  C9   0.020
 A89  plan-4  H1   0.020
 A89  plan-5  C9   0.020
 A89  plan-5  C10  0.020
 A89  plan-5  O4   0.020
 A89  plan-5  N2   0.020
 A89  plan-5  C11  0.020
 A89  plan-5  H2   0.020
 A89  plan-6  C11  0.020
 A89  plan-6  C12  0.020
 A89  plan-6  O5   0.020
 A89  plan-6  N3   0.020
 A89  plan-6  H3   0.020
 A89  plan-6  H4   0.020
 A89  plan-7  N4   0.020
 A89  plan-7  C15  0.020
 A89  plan-7  C16  0.020
 A89  plan-7  C17  0.020
 A89  plan-7  O6   0.020
 A89  plan-7  H5   0.020

