# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 10 09:18:53 2022
#   Inital geometry file: a 182 line input string
#   Ligand name: (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
#
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
 9I9  9I9  "(2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide"
  ligand  72  44  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9I9
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
 9I9  F2   F   F     0  -0.315  -7.4103   1.9830  -0.7980
 9I9  C24  C   CT    0   1.027  -6.6304   0.9972  -0.3365
 9I9  F    F   F     0  -0.321  -6.5562   0.0727  -1.2988
 9I9  F1   F   F     0  -0.300  -7.2913   0.4368   0.6895
 9I9  C23  C   CR6   0  -0.133  -5.2860   1.4933   0.0867
 9I9  C22  C   CR16  0  -0.245  -5.1935   2.6412   0.8674
 9I9  C21  C   CR16  0  -0.310  -3.9590   3.0789   1.3137
 9I9  C25  C   CR16  0  -0.236  -4.1335   0.7961  -0.2477
 9I9  C26  C   CR16  0  -0.346  -2.9019   1.2419   0.2005
 9I9  C20  C   CR6   0   0.054  -2.7916   2.3828   0.9941
 9I9  C19  C   CR6   0   0.403  -1.4705   2.8263   1.4803
 9I9  C18  C   CR16  0  -0.500  -1.1560   4.1806   1.5858
 9I9  C27  C   CR16  0  -0.316  -0.5040   1.8861   1.8415
 9I9  C28  C   CR16  0  -0.230   0.7435   2.2974   2.2785
 9I9  C29  C   CR16  0  -0.243   1.0484   3.6485   2.3609
 9I9  C17  C   CR6   0   0.032   0.0950   4.6020   2.0230
 9I9  C12  C   CH1   0  -0.128   0.4112   6.0831   2.0517
 9I9  N3   N   NH1   0  -0.597   1.4422   6.4199   3.0015
 9I9  C13  C   C     0   0.501   1.1940   6.7473   4.2836
 9I9  O3   O   O     0  -0.398   0.0665   6.8578   4.7394
 9I9  C14  C   CH1   0  -0.241   2.4381   6.9585   5.1392
 9I9  N4   N   NH2   0  -0.839   2.3782   8.2836   5.7312
 9I9  C15  C   CH1   0   0.079   2.4722   5.8970   6.2530
 9I9  C16  C   CH3   0  -0.683   2.5439   4.4875   5.6967
 9I9  O2   O   OH1   0  -0.659   3.6046   6.0979   7.0762
 9I9  C11  C   CH2   0  -0.316   0.8274   6.5379   0.6453
 9I9  N2   N   NH1   0  -0.639   1.0939   7.9511   0.5515
 9I9  C    C   C     0   0.504   0.1212   8.8745   0.5033
 9I9  O    O   O     0  -0.347  -1.0668   8.5904   0.5763
 9I9  C1   C   CH2   0  -0.589   0.5916  10.3019   0.3159
 9I9  C2   C   CH2   0  -0.311  -0.2699  11.3018   1.0676
 9I9  N    N   NR6   0  -0.444  -0.2101  11.1225   2.5174
 9I9  C10  C   CR6   0   0.612   0.9052  11.5833   3.1983
 9I9  O1   O   O     0  -0.460   1.8207  12.1380   2.6217
 9I9  C9   C   CR66  0  -0.096   0.8585  11.3430   4.6361
 9I9  C4   C   CR66  0   0.135  -0.2525  10.6994   5.1919
 9I9  N1   N   N     0  -0.482  -1.3129  10.2886   4.4253
 9I9  C3   C   CR16  0   0.112  -1.2427  10.5122   3.1654
 9I9  C8   C   CR16  0  -0.197   1.9212  11.7461   5.4449
 9I9  C7   C   CR6   0  -0.019   1.8812  11.5070   6.7979
 9I9  CL1  CL  CL    0  -0.087   3.2057  11.9795   7.7881
 9I9  C6   C   CR6   0   0.006   0.7647  10.8695   7.3615
 9I9  CL   CL  CL    0  -0.079   0.7092  10.5688   9.0513
 9I9  C5   C   CR16  0  -0.197  -0.2884  10.4738   6.5720
 9I9  H1   H   HCR6  0   0.272  -6.0790   3.1996   1.1436
 9I9  H2   H   HCR6  0   0.216  -3.9121   3.9616   1.9385
 9I9  H3   H   HCR6  0   0.261  -4.1748  -0.0930  -0.8615
 9I9  H4   H   HCR6  0   0.258  -2.0142   0.6958  -0.0906
 9I9  H5   H   HCR6  0   0.218  -1.8901   4.9275   1.3020
 9I9  H6   H   HCR6  0   0.251  -0.7322   0.8286   1.8012
 9I9  H7   H   HCR6  0   0.232   1.4837   1.5603   2.5610
 9I9  H8   H   HCR6  0   0.272   2.0308   3.9515   2.6989
 9I9  H9   H   HCH1  0   0.270  -0.4922   6.6258   2.3341
 9I9  H10  H   HNH1  0   0.395   2.4042   6.3377   2.7098
 9I9  H11  H   HCH1  0   0.211   3.3345   6.8082   4.5168
 9I9  H12  H   HNH2  0   0.342   3.2550   8.4813   6.1966
 9I9  H13  H   HNH2  0   0.366   2.3019   8.9846   5.0054
 9I9  H15  H   HCH1  0   0.224   1.5516   6.0024   6.8405
 9I9  H16  H   HCH3  0   0.266   2.6478   3.7654   6.5065
 9I9  H17  H   HCH3  0   0.218   1.6372   4.2303   5.1494
 9I9  H18  H   HCH3  0   0.213   3.3910   4.3651   5.0184
 9I9  H19  H   HOH1  0   0.416   3.3946   6.7649   7.7362
 9I9  H20  H   HCH2  0   0.271   0.0413   6.2593  -0.0575
 9I9  H21  H   HCH2  0   0.259   1.7305   6.0063   0.3406
 9I9  H22  H   HNH1  0   0.387   2.0535   8.2539   0.5313
 9I9  H23  H   HCH2  0   0.279   1.6429  10.4173   0.5802
 9I9  H24  H   HCH2  0   0.291   0.5162  10.5357  -0.7503
 9I9  H25  H   HCH2  0   0.319   0.0453  12.3158   0.8305
 9I9  H26  H   HCH2  0   0.270  -1.3113  11.2097   0.7667
 9I9  H27  H   HCR6  0   0.278  -2.0641  10.2059   2.5296
 9I9  H28  H   HCR6  0   0.293   2.7795  12.2366   5.0059
 9I9  H29  H   HCR6  0   0.289  -1.1481   9.9800   7.0043

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
 9I9  O    C    double    1.224  0.020  1.224
 9I9  F    C24  single    1.337  0.020  1.337
 9I9  C11  N2   single    1.441  0.020  1.441
 9I9  C11  C12  single    1.536  0.020  1.536
 9I9  C    N2   single    1.342  0.020  1.342
 9I9  C    C1   single    1.515  0.020  1.515
 9I9  C26  C25  aromatic  1.384  0.020  1.384
 9I9  C26  C20  aromatic  1.394  0.020  1.394
 9I9  C25  C23  aromatic  1.388  0.020  1.388
 9I9  C2   C1   single    1.519  0.020  1.519
 9I9  C2   N    single    1.462  0.020  1.462
 9I9  C28  C27  aromatic  1.384  0.020  1.384
 9I9  C28  C29  aromatic  1.387  0.020  1.387
 9I9  C27  C19  aromatic  1.396  0.020  1.396
 9I9  C29  C17  aromatic  1.390  0.020  1.390
 9I9  C3   N    single    1.363  0.020  1.363
 9I9  C3   N1   double    1.282  0.020  1.282
 9I9  C19  C20  single    1.476  0.020  1.476
 9I9  C19  C18  aromatic  1.394  0.020  1.394
 9I9  C20  C21  aromatic  1.396  0.020  1.396
 9I9  C23  C24  single    1.494  0.020  1.494
 9I9  C23  C22  aromatic  1.391  0.020  1.391
 9I9  C17  C18  aromatic  1.391  0.020  1.391
 9I9  C17  C12  single    1.515  0.020  1.515
 9I9  C24  F2   single    1.339  0.020  1.339
 9I9  C24  F1   single    1.343  0.020  1.343
 9I9  N    C10  single    1.386  0.020  1.386
 9I9  C12  N3   single    1.442  0.020  1.442
 9I9  N1   C4   single    1.371  0.020  1.371
 9I9  C21  C22  aromatic  1.384  0.020  1.384
 9I9  N3   C13  single    1.346  0.020  1.346
 9I9  C10  O1   double    1.216  0.020  1.216
 9I9  C10  C9   single    1.459  0.020  1.459
 9I9  C4   C9   aromatic  1.399  0.020  1.399
 9I9  C4   C5   aromatic  1.399  0.020  1.399
 9I9  C9   C8   aromatic  1.395  0.020  1.395
 9I9  C13  O3   double    1.221  0.020  1.221
 9I9  C13  C14  single    1.525  0.020  1.525
 9I9  C16  C15  single    1.517  0.020  1.517
 9I9  C5   C6   aromatic  1.374  0.020  1.374
 9I9  C14  C15  single    1.539  0.020  1.539
 9I9  C14  N4   single    1.453  0.020  1.453
 9I9  C15  O2   single    1.414  0.020  1.414
 9I9  C8   C7   aromatic  1.375  0.020  1.375
 9I9  C6   C7   aromatic  1.404  0.020  1.404
 9I9  C6   CL   single    1.717  0.020  1.717
 9I9  C7   CL1  single    1.720  0.020  1.720
 9I9  C22  H1   single    0.930  0.020  1.080
 9I9  C21  H2   single    0.930  0.020  1.080
 9I9  C25  H3   single    0.930  0.020  1.080
 9I9  C26  H4   single    0.930  0.020  1.080
 9I9  C18  H5   single    0.930  0.020  1.080
 9I9  C27  H6   single    0.930  0.020  1.080
 9I9  C28  H7   single    0.930  0.020  1.080
 9I9  C29  H8   single    0.930  0.020  1.080
 9I9  C12  H9   single    0.970  0.020  1.090
 9I9  N3   H10  single    0.860  0.020  1.020
 9I9  C14  H11  single    0.970  0.020  1.090
 9I9  N4   H12  single    0.890  0.020  1.040
 9I9  N4   H13  single    0.890  0.020  1.040
 9I9  C15  H15  single    0.970  0.020  1.090
 9I9  C16  H16  single    0.970  0.020  1.090
 9I9  C16  H17  single    0.970  0.020  1.090
 9I9  C16  H18  single    0.970  0.020  1.090
 9I9  O2   H19  single    0.850  0.020  0.980
 9I9  C11  H20  single    0.970  0.020  1.090
 9I9  C11  H21  single    0.970  0.020  1.090
 9I9  N2   H22  single    0.860  0.020  1.020
 9I9  C1   H23  single    0.970  0.020  1.090
 9I9  C1   H24  single    0.970  0.020  1.090
 9I9  C2   H25  single    0.970  0.020  1.090
 9I9  C2   H26  single    0.970  0.020  1.090
 9I9  C3   H27  single    0.930  0.020  1.080
 9I9  C8   H28  single    0.930  0.020  1.080
 9I9  C5   H29  single    0.930  0.020  1.080

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
 9I9  C23  C24  F1   111.40  3.000
 9I9  F1   C24  F    106.78  3.000
 9I9  C23  C24  F    112.56  3.000
 9I9  F1   C24  F2   106.49  3.000
 9I9  C23  C24  F2   112.16  3.000
 9I9  F    C24  F2   107.07  3.000
 9I9  C25  C23  C22  119.63  3.000
 9I9  C22  C23  C24  119.52  3.000
 9I9  C25  C23  C24  120.81  3.000
 9I9  H1   C22  C21  118.97  3.000
 9I9  H1   C22  C23  120.95  3.000
 9I9  C21  C22  C23  120.08  3.000
 9I9  H2   C21  C20  120.16  3.000
 9I9  H2   C21  C22  118.86  3.000
 9I9  C20  C21  C22  120.96  3.000
 9I9  H3   C25  C26  118.86  3.000
 9I9  H3   C25  C23  121.21  3.000
 9I9  C26  C25  C23  119.94  3.000
 9I9  H4   C26  C20  120.08  3.000
 9I9  H4   C26  C25  118.70  3.000
 9I9  C20  C26  C25  121.21  3.000
 9I9  C19  C20  C26  120.28  3.000
 9I9  C19  C20  C21  121.55  3.000
 9I9  C26  C20  C21  118.17  3.000
 9I9  C27  C19  C18  118.58  3.000
 9I9  C18  C19  C20  121.24  3.000
 9I9  C27  C19  C20  120.17  3.000
 9I9  H5   C18  C17  118.83  3.000
 9I9  H5   C18  C19  119.75  3.000
 9I9  C17  C18  C19  121.40  3.000
 9I9  H6   C27  C28  119.47  3.000
 9I9  H6   C27  C19  120.15  3.000
 9I9  C28  C27  C19  120.36  3.000
 9I9  H7   C28  C29  119.83  3.000
 9I9  H7   C28  C27  119.76  3.000
 9I9  C29  C28  C27  120.40  3.000
 9I9  H8   C29  C17  120.43  3.000
 9I9  H8   C29  C28  119.39  3.000
 9I9  C17  C29  C28  120.19  3.000
 9I9  C12  C17  C29  121.53  3.000
 9I9  C12  C17  C18  119.34  3.000
 9I9  C29  C17  C18  119.05  3.000
 9I9  H9   C12  C11  108.31  3.000
 9I9  H9   C12  N3   107.78  3.000
 9I9  C11  C12  N3   109.90  3.000
 9I9  H9   C12  C17  108.57  3.000
 9I9  N3   C12  C17  112.96  3.000
 9I9  C11  C12  C17  109.20  3.000
 9I9  H10  N3   C13  118.10  3.000
 9I9  H10  N3   C12  118.20  3.000
 9I9  C13  N3   C12  123.53  3.000
 9I9  C14  C13  O3   122.10  3.000
 9I9  C14  C13  N3   114.69  3.000
 9I9  O3   C13  N3   123.21  3.000
 9I9  H11  C14  C15  107.27  3.000
 9I9  H11  C14  N4   112.85  3.000
 9I9  C15  C14  N4   109.58  3.000
 9I9  H11  C14  C13  109.15  3.000
 9I9  N4   C14  C13  108.75  3.000
 9I9  C15  C14  C13  109.19  3.000
 9I9  H13  N4   H12  105.06  3.000
 9I9  H13  N4   C14  110.04  3.000
 9I9  H12  N4   C14  109.26  3.000
 9I9  H15  C15  O2   110.27  3.000
 9I9  H15  C15  C16  108.98  3.000
 9I9  O2   C15  C16  107.91  3.000
 9I9  H15  C15  C14  107.62  3.000
 9I9  O2   C15  C14  109.94  3.000
 9I9  C16  C15  C14  112.12  3.000
 9I9  H18  C16  H17  107.88  3.000
 9I9  H18  C16  H16  108.25  3.000
 9I9  H17  C16  H16  107.22  3.000
 9I9  H18  C16  C15  111.63  3.000
 9I9  H17  C16  C15  111.35  3.000
 9I9  H16  C16  C15  110.34  3.000
 9I9  H19  O2   C15  108.85  3.000
 9I9  H21  C11  H20  106.99  3.000
 9I9  H21  C11  N2   107.84  3.000
 9I9  H20  C11  N2   109.99  3.000
 9I9  H21  C11  C12  109.62  3.000
 9I9  H20  C11  C12  108.61  3.000
 9I9  N2   C11  C12  113.59  3.000
 9I9  H22  N2   C    118.90  3.000
 9I9  H22  N2   C11  118.20  3.000
 9I9  C    N2   C11  122.89  3.000
 9I9  C1   C    O    121.85  3.000
 9I9  C1   C    N2   115.33  3.000
 9I9  O    C    N2   122.81  3.000
 9I9  H24  C1   H23  106.26  3.000
 9I9  H24  C1   C2   107.61  3.000
 9I9  H23  C1   C2   110.94  3.000
 9I9  H24  C1   C    107.49  3.000
 9I9  H23  C1   C    111.67  3.000
 9I9  C2   C1   C    112.53  3.000
 9I9  H26  C2   H25  107.21  3.000
 9I9  H26  C2   N    107.64  3.000
 9I9  H25  C2   N    108.57  3.000
 9I9  H26  C2   C1   110.51  3.000
 9I9  H25  C2   C1   109.96  3.000
 9I9  N    C2   C1   112.76  3.000
 9I9  C3   N    C10  121.67  3.000
 9I9  C10  N    C2   118.64  3.000
 9I9  C3   N    C2   119.69  3.000
 9I9  C9   C10  O1   124.53  3.000
 9I9  C9   C10  N    113.82  3.000
 9I9  O1   C10  N    121.66  3.000
 9I9  C8   C9   C4   120.50  3.000
 9I9  C8   C9   C10  119.97  3.000
 9I9  C4   C9   C10  119.53  3.000
 9I9  C5   C4   N1   118.90  3.000
 9I9  C5   C4   C9   119.11  3.000
 9I9  N1   C4   C9   121.99  3.000
 9I9  C3   N1   C4   117.06  3.000
 9I9  H27  C3   N1   119.10  3.000
 9I9  H27  C3   N    114.97  3.000
 9I9  N1   C3   N    125.94  3.000
 9I9  H28  C8   C7   120.10  3.000
 9I9  H28  C8   C9   120.01  3.000
 9I9  C7   C8   C9   119.89  3.000
 9I9  C6   C7   CL1  120.41  3.000
 9I9  CL1  C7   C8   119.77  3.000
 9I9  C6   C7   C8   119.82  3.000
 9I9  C5   C6   CL   119.35  3.000
 9I9  CL   C6   C7   120.01  3.000
 9I9  C5   C6   C7   120.64  3.000
 9I9  H29  C5   C6   120.72  3.000
 9I9  H29  C5   C4   119.24  3.000
 9I9  C6   C5   C4   120.04  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
 9I9  CONST_01  C20  C26  C25  C23     0.00   0.0  0
 9I9  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 9I9  CONST_03  C26  C25  C23  C22     0.00   0.0  0
 9I9  CONST_04  C26  C20  C21  C22     0.00   0.0  0
 9I9  CONST_05  C19  C20  C21  C22   180.00   0.0  0
 9I9  CONST_06  C25  C26  C20  C21     0.00   0.0  0
 9I9  CONST_09  C25  C23  C22  C21     0.00   0.0  0
 9I9  CONST_10  C19  C20  C26  C25   180.00   0.0  0
 9I9  CONST_13  C28  C27  C19  C20   180.00   0.0  0
 9I9  CONST_14  C17  C18  C19  C20   180.00   0.0  0
 9I9  CONST_15  C29  C28  C27  C19     0.00   0.0  0
 9I9  CONST_16  C29  C17  C18  C19     0.00   0.0  0
 9I9  CONST_17  C28  C27  C19  C18     0.00   0.0  0
 9I9  CONST_18  C28  C29  C17  C18     0.00   0.0  0
 9I9  CONST_19  C17  C29  C28  C27     0.00   0.0  0
 9I9  CONST_20  C17  C18  C19  C27     0.00   0.0  0
 9I9  CONST_21  C6   C5   C4   C9      0.00   0.0  0
 9I9  CONST_22  C6   C7   C8   C9      0.00   0.0  0
 9I9  CONST_23  C7   C8   C9   C4      0.00   0.0  0
 9I9  CONST_24  C7   C6   C5   C4      0.00   0.0  0
 9I9  CONST_25  C5   C4   C9   C8      0.00   0.0  0
 9I9  CONST_26  C5   C6   C7   C8      0.00   0.0  0
 9I9  CONST_27  C4   N1   C3   N       0.00   0.0  0
 9I9  CONST_28  N1   C3   N    C10     0.00   0.0  0
 9I9  CONST_29  C3   N    C10  C9      0.00   0.0  0
 9I9  CONST_30  C26  C25  C23  C24   180.00   0.0  0
 9I9  CONST_31  C21  C22  C23  C24   180.00   0.0  0
 9I9  CONST_32  C12  C17  C18  C19   180.00   0.0  0
 9I9  CONST_33  C12  C17  C29  C28   180.00   0.0  0
 9I9  CONST_34  CL1  C7   C8   C9    180.00   0.0  0
 9I9  CONST_35  CL   C6   C5   C4    180.00   0.0  0
 9I9  CONST_36  CL   C6   C7   C8    180.00   0.0  0
 9I9  CONST_37  C5   C6   C7   CL1   180.00   0.0  0
 9I9  CONST_38  N1   C3   N    C2    180.00   0.0  0
 9I9  CONST_39  C9   C10  N    C2    180.00   0.0  0
 9I9  CONST_40  C3   N    C10  O1    180.00   0.0  0
 9I9  CONST_41  H4   C26  C25  C23   180.00   0.0  0
 9I9  CONST_42  H2   C21  C22  C23   180.00   0.0  0
 9I9  CONST_43  H3   C25  C23  C22   180.00   0.0  0
 9I9  CONST_44  H4   C26  C20  C21   180.00   0.0  0
 9I9  CONST_45  H1   C22  C23  C25   180.00   0.0  0
 9I9  CONST_46  H2   C21  C20  C26   180.00   0.0  0
 9I9  CONST_47  H3   C25  C26  C20   180.00   0.0  0
 9I9  CONST_48  H6   C27  C19  C20     0.00   0.0  0
 9I9  CONST_49  H5   C18  C19  C20     0.00   0.0  0
 9I9  CONST_50  H1   C22  C21  C20   180.00   0.0  0
 9I9  CONST_51  H7   C28  C27  C19   180.00   0.0  0
 9I9  CONST_52  H4   C26  C20  C19     0.00   0.0  0
 9I9  CONST_53  H2   C21  C20  C19     0.00   0.0  0
 9I9  CONST_54  H6   C27  C19  C18   180.00   0.0  0
 9I9  CONST_55  H8   C29  C17  C18   180.00   0.0  0
 9I9  CONST_56  H8   C29  C28  C27   180.00   0.0  0
 9I9  CONST_57  H5   C18  C19  C27   180.00   0.0  0
 9I9  CONST_58  H6   C27  C28  C29   180.00   0.0  0
 9I9  CONST_59  H5   C18  C17  C29   180.00   0.0  0
 9I9  CONST_60  H7   C28  C29  C17   180.00   0.0  0
 9I9  CONST_61  H28  C8   C9   C10     0.00   0.0  0
 9I9  CONST_62  H29  C5   C4   C9    180.00   0.0  0
 9I9  CONST_63  H28  C8   C9   C4    180.00   0.0  0
 9I9  CONST_64  H29  C5   C4   N1      0.00   0.0  0
 9I9  CONST_65  H29  C5   C6   C7    180.00   0.0  0
 9I9  CONST_66  H28  C8   C7   C6    180.00   0.0  0
 9I9  CONST_67  H27  C3   N    C10   180.00   0.0  0
 9I9  CONST_68  H27  C3   N1   C4    180.00   0.0  0
 9I9  CONST_69  O1   C10  N    C2      0.00   0.0  0
 9I9  CONST_70  H27  C3   N    C2      0.00   0.0  0
 9I9  CONST_71  O3   C13  N3   C12     0.00   0.0  0
 9I9  CONST_72  C14  C13  N3   C12   180.00   0.0  0
 9I9  CONST_73  O    C    N2   C11     0.00   0.0  0
 9I9  CONST_74  C1   C    N2   C11   180.00   0.0  0
 9I9  CONST_75  H10  N3   C13  O3    180.00   0.0  0
 9I9  CONST_76  H10  N3   C13  C14     0.00   0.0  0
 9I9  CONST_77  H22  N2   C    O     180.00   0.0  0
 9I9  CONST_78  H22  N2   C    C1      0.00   0.0  0
 9I9  Var_01    C25  C23  C24  F2   -136.53  30.0  3
 9I9  Var_02    C22  C23  C24  F2     45.87  30.0  3
 9I9  Var_03    C25  C23  C24  F     -15.71  30.0  3
 9I9  Var_04    C22  C23  C24  F     166.69  30.0  3
 9I9  Var_05    C25  C23  C24  F1    104.20  30.0  3
 9I9  Var_06    C22  C23  C24  F1    -73.40  30.0  3
 9I9  Var_07    C3   N    C2   C1   -102.87  30.0  3
 9I9  Var_08    C10  N    C2   C1     77.16  30.0  3
 9I9  Var_09    H25  C2   N    C10   -44.95  30.0  2
 9I9  Var_10    H26  C2   N    C10  -160.70  30.0  2
 9I9  Var_11    H25  C2   N    C3    135.02  30.0  2
 9I9  Var_12    H26  C2   N    C3     19.27  30.0  2
 9I9  Var_13    N    C2   C1   C      63.98  30.0  2
 9I9  Var_14    H23  C1   C2   N     -61.95  30.0  3
 9I9  Var_15    H24  C1   C2   N    -177.80  30.0  3
 9I9  Var_16    C    N2   C11  C12   -76.70  30.0  3
 9I9  Var_17    C2   C1   C    N2   -144.81  30.0  3
 9I9  Var_18    C2   C1   C    O      36.65  30.0  3
 9I9  Var_19    H22  N2   C11  C12   102.65  30.0  3
 9I9  Var_20    H23  C1   C    N2    -19.29  30.0  3
 9I9  Var_21    H24  C1   C    N2     96.89  30.0  3
 9I9  Var_22    H20  C11  N2   C      45.26  30.0  2
 9I9  Var_23    H21  C11  N2   C     161.60  30.0  2
 9I9  Var_24    H25  C2   C1   C    -174.70  30.0  2
 9I9  Var_25    H26  C2   C1   C     -56.54  30.0  2
 9I9  Var_26    H23  C1   C    O     162.18  30.0  3
 9I9  Var_27    H24  C1   C    O     -81.64  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
 9I9  chir_01  C12  C11  C17  N3   negativ
 9I9  chir_02  C14  N4   C13  C15  positiv
 9I9  chir_03  C15  O2   C14  C16  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
 9I9  plan-1  C24  0.020
 9I9  plan-1  C23  0.020
 9I9  plan-1  C22  0.020
 9I9  plan-1  C21  0.020
 9I9  plan-1  C25  0.020
 9I9  plan-1  C26  0.020
 9I9  plan-1  C20  0.020
 9I9  plan-1  C19  0.020
 9I9  plan-1  H1   0.020
 9I9  plan-1  H2   0.020
 9I9  plan-1  H3   0.020
 9I9  plan-1  H4   0.020
 9I9  plan-2  C20  0.020
 9I9  plan-2  C19  0.020
 9I9  plan-2  C18  0.020
 9I9  plan-2  C27  0.020
 9I9  plan-2  C28  0.020
 9I9  plan-2  C29  0.020
 9I9  plan-2  C17  0.020
 9I9  plan-2  C12  0.020
 9I9  plan-2  H5   0.020
 9I9  plan-2  H6   0.020
 9I9  plan-2  H7   0.020
 9I9  plan-2  H8   0.020
 9I9  plan-3  C12  0.020
 9I9  plan-3  N3   0.020
 9I9  plan-3  C13  0.020
 9I9  plan-3  O3   0.020
 9I9  plan-3  C14  0.020
 9I9  plan-3  H10  0.020
 9I9  plan-4  C11  0.020
 9I9  plan-4  N2   0.020
 9I9  plan-4  C    0.020
 9I9  plan-4  O    0.020
 9I9  plan-4  C1   0.020
 9I9  plan-4  H22  0.020
 9I9  plan-5  C2   0.020
 9I9  plan-5  N    0.020
 9I9  plan-5  C10  0.020
 9I9  plan-5  O1   0.020
 9I9  plan-5  C9   0.020
 9I9  plan-5  C4   0.020
 9I9  plan-5  N1   0.020
 9I9  plan-5  C3   0.020
 9I9  plan-5  C8   0.020
 9I9  plan-5  C7   0.020
 9I9  plan-5  CL1  0.020
 9I9  plan-5  C6   0.020
 9I9  plan-5  CL   0.020
 9I9  plan-5  C5   0.020
 9I9  plan-5  H27  0.020
 9I9  plan-5  H28  0.020
 9I9  plan-5  H29  0.020

