# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 16:23:16 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4ccccc4)cc12
#
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
 9IL  9IL  "2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  61  37  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9IL
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
 9IL  N1   N  N     0  -0.472  34.5201  -12.7280  13.4750
 9IL  C2   C  CR6   0   0.465  33.5713  -12.3183  14.2431
 9IL  C4   C  CR16  0  -0.388  32.5523  -10.6287  15.7554
 9IL  C5   C  CR6   0   0.395  32.6422   -9.4054  16.3725
 9IL  C6   C  CR16  0  -0.299  33.7604   -8.5779  16.1588
 9IL  C7   C  CR16  0  -0.306  34.7609   -8.9735  15.3165
 9IL  C8   C  CR66  0   0.116  34.6923  -10.2123  14.6425
 9IL  C9   C  CR6   0   0.285  35.6984  -10.6695  13.7382
 9IL  C10  C  CR6   0  -0.036  35.5742  -11.9206  13.1947
 9IL  C13  C  C     0   0.526  39.4774  -12.7343  11.2109
 9IL  C14  C  CR6   0   0.226  30.6057   -9.6739  17.5242
 9IL  C17  C  CR6   0   0.002  28.3738  -11.1325  18.2108
 9IL  C19  C  CR6   0   0.079  29.4664   -9.5512  16.7344
 9IL  C20  C  CR6   0  -0.038  25.8345  -11.5174  18.2314
 9IL  C21  C  CR16  0  -0.272  24.8724  -12.4622  17.8736
 9IL  C22  C  CR16  0  -0.242  23.5746  -12.0660  17.5958
 9IL  C23  C  CR16  0  -0.247  23.2174  -10.7271  17.7058
 9IL  C24  C  CR16  0  -0.239  24.1635   -9.7851  18.0850
 9IL  C26  C  CH3   0  -0.723  29.4457   -8.6493  15.5374
 9IL  O6   O  O2    0  -0.465  32.5092  -13.0867  14.4855
 9IL  C3   C  CR66  0  -0.043  33.5807  -11.0403  14.8903
 9IL  C11  C  C     0   0.529  36.5993  -12.5661  12.3106
 9IL  O1   O  O     0  -0.473  36.8621  -13.7532  12.4242
 9IL  N2   N  NH1   0  -0.633  37.1758  -11.8017  11.3670
 9IL  C12  C  CH2   0  -0.408  38.1895  -12.3458  10.5117
 9IL  O2   O  O     0  -0.437  40.2448  -13.5480  10.7651
 9IL  O3   O  OH1   0  -0.582  39.6889  -12.0481  12.3228
 9IL  O4   O  OH1   0  -0.628  36.7906   -9.9234  13.4678
 9IL  O5   O  O2    0  -0.497  31.7043   -8.9090  17.2165
 9IL  C15  C  CR6   0   0.074  30.6729  -10.5047  18.6419
 9IL  C16  C  CR16  0  -0.357  29.5412  -11.2390  18.9639
 9IL  C18  C  CR16  0  -0.361  28.3481  -10.2891  17.1037
 9IL  C25  C  CR16  0  -0.276  25.4711  -10.1755  18.3355
 9IL  C27  C  CH3   0  -0.722  31.9246  -10.5934  19.4626
 9IL  C28  C  C     0   0.358  27.2073  -11.9806  18.5726
 9IL  O29  O  O     0  -0.383  27.3704  -13.0430  19.1388
 9IL  C1   C  CH3   0  -0.414  32.4656  -14.3695  13.8782
 9IL  H1   H  HCR6  0   0.291  31.7055  -11.2801  15.9223
 9IL  H2   H  HCR6  0   0.285  33.8231   -7.6277  16.6734
 9IL  H3   H  HCR6  0   0.265  35.6109   -8.3146  15.1949
 9IL  H4   H  HCR6  0   0.263  25.1448  -13.5068  17.7945
 9IL  H5   H  HCR6  0   0.262  22.8388  -12.8012  17.2976
 9IL  H6   H  HCR6  0   0.264  22.2008  -10.4198  17.4971
 9IL  H7   H  HCR6  0   0.263  23.8854   -8.7442  18.1840
 9IL  H8   H  HCH3  0   0.254  29.6985   -7.6228  15.8052
 9IL  H9   H  HCH3  0   0.251  30.1596   -8.9694  14.7764
 9IL  H10  H  HCH3  0   0.256  28.4586   -8.6413  15.0787
 9IL  H11  H  HNH1  0   0.412  36.9838  -10.8152  11.3211
 9IL  H12  H  HCH2  0   0.305  38.4392  -11.5913   9.7632
 9IL  H13  H  HCH2  0   0.283  37.8290  -13.2200   9.9687
 9IL  H14  H  HOH1  0   0.481  40.5326  -12.3149  12.7192
 9IL  H15  H  HOH1  0   0.485  36.5860   -8.9812  13.4657
 9IL  H16  H  HCR6  0   0.261  29.5683  -11.8944  19.8257
 9IL  H17  H  HCR6  0   0.270  27.4557  -10.2163  16.4951
 9IL  H18  H  HCR6  0   0.270  26.2013   -9.4342  18.6337
 9IL  H19  H  HCH3  0   0.253  32.2230   -9.6178  19.8477
 9IL  H20  H  HCH3  0   0.255  31.7778  -11.2580  20.3117
 9IL  H21  H  HCH3  0   0.251  32.7631  -10.9819  18.8818
 9IL  H22  H  HCH3  0   0.248  31.5273  -14.8173  14.1944
 9IL  H23  H  HCH3  0   0.230  32.4862  -14.3010  12.7898
 9IL  H24  H  HCH3  0   0.230  33.2954  -14.9977  14.2047

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
 9IL  O2   C13  double    1.204  0.020  1.204
 9IL  C13  C12  single    1.516  0.020  1.516
 9IL  C13  O3   single    1.324  0.020  1.324
 9IL  C12  N2   single    1.434  0.020  1.434
 9IL  N2   C11  single    1.344  0.020  1.344
 9IL  C11  O1   double    1.221  0.020  1.221
 9IL  C11  C10  single    1.500  0.020  1.500
 9IL  C10  N1   aromatic  1.357  0.020  1.357
 9IL  C10  C9   aromatic  1.370  0.020  1.370
 9IL  N1   C2   aromatic  1.288  0.020  1.288
 9IL  O4   C9   single    1.350  0.020  1.350
 9IL  C9   C8   aromatic  1.428  0.020  1.428
 9IL  C2   O6   single    1.333  0.020  1.333
 9IL  C2   C3   aromatic  1.433  0.020  1.433
 9IL  C1   O6   single    1.420  0.020  1.420
 9IL  C8   C3   aromatic  1.408  0.020  1.408
 9IL  C8   C7   aromatic  1.412  0.020  1.412
 9IL  C3   C4   aromatic  1.405  0.020  1.405
 9IL  C26  C19  single    1.499  0.020  1.499
 9IL  C7   C6   aromatic  1.366  0.020  1.366
 9IL  C4   C5   aromatic  1.373  0.020  1.373
 9IL  C6   C5   aromatic  1.407  0.020  1.407
 9IL  C5   O5   single    1.356  0.020  1.356
 9IL  C19  C18  aromatic  1.390  0.020  1.390
 9IL  C19  C14  aromatic  1.392  0.020  1.392
 9IL  C18  C17  aromatic  1.392  0.020  1.392
 9IL  O5   C14  single    1.374  0.020  1.374
 9IL  C22  C21  aromatic  1.385  0.020  1.385
 9IL  C22  C23  aromatic  1.390  0.020  1.390
 9IL  C21  C20  aromatic  1.395  0.020  1.395
 9IL  C14  C15  aromatic  1.394  0.020  1.394
 9IL  C17  C28  single    1.487  0.020  1.487
 9IL  C17  C16  aromatic  1.393  0.020  1.393
 9IL  C23  C24  aromatic  1.388  0.020  1.388
 9IL  C20  C28  single    1.488  0.020  1.488
 9IL  C20  C25  aromatic  1.394  0.020  1.394
 9IL  C28  O29  double    1.215  0.020  1.215
 9IL  C15  C16  aromatic  1.387  0.020  1.387
 9IL  C15  C27  single    1.499  0.020  1.499
 9IL  C24  C25  aromatic  1.387  0.020  1.387
 9IL  C4   H1   single    0.930  0.020  1.080
 9IL  C6   H2   single    0.930  0.020  1.080
 9IL  C7   H3   single    0.930  0.020  1.080
 9IL  C21  H4   single    0.930  0.020  1.080
 9IL  C22  H5   single    0.930  0.020  1.080
 9IL  C23  H6   single    0.930  0.020  1.080
 9IL  C24  H7   single    0.930  0.020  1.080
 9IL  C26  H8   single    0.970  0.020  1.090
 9IL  C26  H9   single    0.970  0.020  1.090
 9IL  C26  H10  single    0.970  0.020  1.090
 9IL  N2   H11  single    0.860  0.020  1.020
 9IL  C12  H12  single    0.970  0.020  1.090
 9IL  C12  H13  single    0.970  0.020  1.090
 9IL  O3   H14  single    0.850  0.020  0.980
 9IL  O4   H15  single    0.850  0.020  0.980
 9IL  C16  H16  single    0.930  0.020  1.080
 9IL  C18  H17  single    0.930  0.020  1.080
 9IL  C25  H18  single    0.930  0.020  1.080
 9IL  C27  H19  single    0.970  0.020  1.090
 9IL  C27  H20  single    0.970  0.020  1.090
 9IL  C27  H21  single    0.970  0.020  1.090
 9IL  C1   H22  single    0.970  0.020  1.090
 9IL  C1   H23  single    0.970  0.020  1.090
 9IL  C1   H24  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
 9IL  C10  N1   C2   120.42  3.000
 9IL  C3   C2   O6   115.93  3.000
 9IL  C3   C2   N1   123.26  3.000
 9IL  O6   C2   N1   120.81  3.000
 9IL  H1   C4   C3   119.45  3.000
 9IL  H1   C4   C5   121.24  3.000
 9IL  C3   C4   C5   119.31  3.000
 9IL  O5   C5   C6   115.39  3.000
 9IL  O5   C5   C4   124.10  3.000
 9IL  C6   C5   C4   120.51  3.000
 9IL  H2   C6   C7   120.32  3.000
 9IL  H2   C6   C5   119.34  3.000
 9IL  C7   C6   C5   120.34  3.000
 9IL  H3   C7   C8   121.24  3.000
 9IL  H3   C7   C6   117.91  3.000
 9IL  C8   C7   C6   120.84  3.000
 9IL  C3   C8   C9   118.64  3.000
 9IL  C3   C8   C7   118.05  3.000
 9IL  C9   C8   C7   123.30  3.000
 9IL  O4   C9   C10  119.91  3.000
 9IL  O4   C9   C8   121.32  3.000
 9IL  C10  C9   C8   118.68  3.000
 9IL  C11  C10  C9   124.41  3.000
 9IL  C9   C10  N1   122.13  3.000
 9IL  C11  C10  N1   113.37  3.000
 9IL  O3   C13  O2   124.03  3.000
 9IL  O3   C13  C12  112.97  3.000
 9IL  O2   C13  C12  122.95  3.000
 9IL  C15  C14  O5   118.21  3.000
 9IL  C15  C14  C19  123.16  3.000
 9IL  O5   C14  C19  118.60  3.000
 9IL  C28  C17  C18  121.65  3.000
 9IL  C28  C17  C16  118.83  3.000
 9IL  C18  C17  C16  119.45  3.000
 9IL  C18  C19  C26  121.37  3.000
 9IL  C18  C19  C14  117.46  3.000
 9IL  C26  C19  C14  121.17  3.000
 9IL  C28  C20  C25  121.52  3.000
 9IL  C25  C20  C21  119.42  3.000
 9IL  C28  C20  C21  118.95  3.000
 9IL  H4   C21  C22  119.82  3.000
 9IL  H4   C21  C20  119.91  3.000
 9IL  C22  C21  C20  120.26  3.000
 9IL  H5   C22  C23  120.10  3.000
 9IL  H5   C22  C21  119.87  3.000
 9IL  C23  C22  C21  120.03  3.000
 9IL  H6   C23  C24  120.01  3.000
 9IL  H6   C23  C22  119.98  3.000
 9IL  C24  C23  C22  120.01  3.000
 9IL  H7   C24  C25  119.77  3.000
 9IL  H7   C24  C23  120.18  3.000
 9IL  C25  C24  C23  120.05  3.000
 9IL  H10  C26  H9   107.55  3.000
 9IL  H10  C26  H8   107.87  3.000
 9IL  H9   C26  H8   107.20  3.000
 9IL  H10  C26  C19  110.70  3.000
 9IL  H9   C26  C19  111.79  3.000
 9IL  H8   C26  C19  111.54  3.000
 9IL  C1   O6   C2   117.87  3.000
 9IL  C8   C3   C4   120.92  3.000
 9IL  C4   C3   C2   122.31  3.000
 9IL  C8   C3   C2   116.76  3.000
 9IL  N2   C11  O1   121.72  3.000
 9IL  O1   C11  C10  120.71  3.000
 9IL  N2   C11  C10  117.53  3.000
 9IL  H11  N2   C12  118.67  3.000
 9IL  H11  N2   C11  120.52  3.000
 9IL  C12  N2   C11  120.42  3.000
 9IL  H13  C12  H12  106.74  3.000
 9IL  H13  C12  N2   111.57  3.000
 9IL  H12  C12  N2   107.97  3.000
 9IL  H13  C12  C13  107.76  3.000
 9IL  H12  C12  C13  107.39  3.000
 9IL  N2   C12  C13  115.01  3.000
 9IL  H14  O3   C13  109.86  3.000
 9IL  H15  O4   C9   111.65  3.000
 9IL  C14  O5   C5   119.26  3.000
 9IL  C27  C15  C16  121.52  3.000
 9IL  C27  C15  C14  120.95  3.000
 9IL  C16  C15  C14  117.53  3.000
 9IL  H16  C16  C15  118.99  3.000
 9IL  H16  C16  C17  119.82  3.000
 9IL  C15  C16  C17  121.18  3.000
 9IL  H17  C18  C19  118.57  3.000
 9IL  H17  C18  C17  120.20  3.000
 9IL  C19  C18  C17  121.21  3.000
 9IL  H18  C25  C24  119.52  3.000
 9IL  H18  C25  C20  120.26  3.000
 9IL  C24  C25  C20  120.20  3.000
 9IL  H21  C27  H20  107.54  3.000
 9IL  H21  C27  H19  107.22  3.000
 9IL  H20  C27  H19  107.93  3.000
 9IL  H21  C27  C15  111.78  3.000
 9IL  H20  C27  C15  110.53  3.000
 9IL  H19  C27  C15  111.65  3.000
 9IL  O29  C28  C20  120.19  3.000
 9IL  O29  C28  C17  120.46  3.000
 9IL  C20  C28  C17  119.36  3.000
 9IL  H24  C1   H23  108.69  3.000
 9IL  H24  C1   H22  109.41  3.000
 9IL  H23  C1   H22  109.42  3.000
 9IL  H24  C1   O6   111.65  3.000
 9IL  H23  C1   O6   111.68  3.000
 9IL  H22  C1   O6   105.92  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
 9IL  CONST_01  C8   C9   C10  N1      0.00   0.0  0
 9IL  CONST_02  C8   C3   C2   N1      0.00   0.0  0
 9IL  CONST_03  C4   C3   C2   N1    180.00   0.0  0
 9IL  CONST_04  C9   C10  N1   C2      0.00   0.0  0
 9IL  CONST_05  C9   C8   C3   C2      0.00   0.0  0
 9IL  CONST_06  C7   C8   C3   C2    180.00   0.0  0
 9IL  CONST_07  C5   C4   C3   C2    180.00   0.0  0
 9IL  CONST_08  C9   C8   C3   C4    180.00   0.0  0
 9IL  CONST_09  C7   C8   C3   C4      0.00   0.0  0
 9IL  CONST_10  C7   C6   C5   C4      0.00   0.0  0
 9IL  CONST_11  C8   C3   C4   C5      0.00   0.0  0
 9IL  CONST_12  C8   C7   C6   C5      0.00   0.0  0
 9IL  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 9IL  CONST_14  C3   C8   C7   C6      0.00   0.0  0
 9IL  CONST_15  C3   C4   C5   C6      0.00   0.0  0
 9IL  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 9IL  CONST_17  C3   C2   N1   C10     0.00   0.0  0
 9IL  CONST_18  C3   C8   C9   C10     0.00   0.0  0
 9IL  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 9IL  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 9IL  CONST_21  C16  C17  C18  C19     0.00   0.0  0
 9IL  CONST_22  C16  C15  C14  C19     0.00   0.0  0
 9IL  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 9IL  CONST_24  C23  C24  C25  C20     0.00   0.0  0
 9IL  CONST_25  C24  C23  C22  C21     0.00   0.0  0
 9IL  CONST_26  C24  C25  C20  C21     0.00   0.0  0
 9IL  CONST_27  C25  C20  C21  C22     0.00   0.0  0
 9IL  CONST_28  C25  C24  C23  C22     0.00   0.0  0
 9IL  CONST_29  C18  C19  C14  C15     0.00   0.0  0
 9IL  CONST_30  C18  C17  C16  C15     0.00   0.0  0
 9IL  CONST_31  O4   C9   C10  N1    180.00   0.0  0
 9IL  CONST_32  C11  C10  N1   C2    180.00   0.0  0
 9IL  CONST_33  O6   C2   C3   C4      0.00   0.0  0
 9IL  CONST_34  O4   C9   C8   C7      0.00   0.0  0
 9IL  CONST_35  O5   C5   C6   C7    180.00   0.0  0
 9IL  CONST_36  C11  C10  C9   C8    180.00   0.0  0
 9IL  CONST_37  O6   C2   C3   C8    180.00   0.0  0
 9IL  CONST_38  O6   C2   N1   C10   180.00   0.0  0
 9IL  CONST_39  C26  C19  C18  C17   180.00   0.0  0
 9IL  CONST_40  C27  C15  C16  C17   180.00   0.0  0
 9IL  CONST_41  C28  C17  C18  C19   180.00   0.0  0
 9IL  CONST_42  C27  C15  C14  C19   180.00   0.0  0
 9IL  CONST_43  C28  C20  C21  C22   180.00   0.0  0
 9IL  CONST_44  C28  C20  C25  C24   180.00   0.0  0
 9IL  CONST_45  C15  C14  C19  C26   180.00   0.0  0
 9IL  CONST_46  O4   C9   C8   C3    180.00   0.0  0
 9IL  CONST_47  O5   C5   C4   C3    180.00   0.0  0
 9IL  CONST_48  C18  C19  C14  O5    180.00   0.0  0
 9IL  CONST_49  C16  C15  C14  O5    180.00   0.0  0
 9IL  CONST_50  C28  C17  C16  C15   180.00   0.0  0
 9IL  CONST_51  H1   C4   C3   C2      0.00   0.0  0
 9IL  CONST_52  H2   C6   C5   C4    180.00   0.0  0
 9IL  CONST_53  H3   C7   C6   C5    180.00   0.0  0
 9IL  CONST_54  H1   C4   C5   C6    180.00   0.0  0
 9IL  CONST_55  H1   C4   C3   C8    180.00   0.0  0
 9IL  CONST_56  H2   C6   C7   C8    180.00   0.0  0
 9IL  CONST_57  H3   C7   C8   C9      0.00   0.0  0
 9IL  CONST_58  H17  C18  C19  C14   180.00   0.0  0
 9IL  CONST_59  H16  C16  C15  C14   180.00   0.0  0
 9IL  CONST_60  H5   C22  C21  C20   180.00   0.0  0
 9IL  CONST_61  H7   C24  C25  C20   180.00   0.0  0
 9IL  CONST_62  H6   C23  C22  C21   180.00   0.0  0
 9IL  CONST_63  H18  C25  C20  C21   180.00   0.0  0
 9IL  CONST_64  H7   C24  C23  C22   180.00   0.0  0
 9IL  CONST_65  H4   C21  C22  C23   180.00   0.0  0
 9IL  CONST_66  H18  C25  C24  C23   180.00   0.0  0
 9IL  CONST_67  H5   C22  C23  C24   180.00   0.0  0
 9IL  CONST_68  H3   C7   C8   C3    180.00   0.0  0
 9IL  CONST_69  H17  C18  C17  C16   180.00   0.0  0
 9IL  CONST_70  H16  C16  C17  C18   180.00   0.0  0
 9IL  CONST_71  H4   C21  C20  C25   180.00   0.0  0
 9IL  CONST_72  H6   C23  C24  C25   180.00   0.0  0
 9IL  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IL  CONST_74  H11  N2   C11  C10     0.00   0.0  0
 9IL  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IL  CONST_76  H11  N2   C11  O1    180.00   0.0  0
 9IL  CONST_77  H14  O3   C13  C12   180.00   0.0  0
 9IL  CONST_78  H14  O3   C13  O2      0.00   0.0  0
 9IL  Var_01    C14  O5   C5   C4      2.16  30.0  2
 9IL  Var_02    C19  C14  O5   C5    -90.85  30.0  2
 9IL  Var_03    C15  C14  O5   C5     91.23  30.0  2
 9IL  Var_04    C14  O5   C5   C6   -177.39  30.0  2
 9IL  Var_05    C21  C20  C28  C17   145.37  30.0  2
 9IL  Var_06    C25  C20  C28  C17   -38.34  30.0  2
 9IL  Var_07    C18  C17  C28  C20   -29.61  30.0  3
 9IL  Var_08    C16  C17  C28  C20   153.62  30.0  3
 9IL  Var_09    N2   C11  C10  N1    141.06  30.0  2
 9IL  Var_10    O1   C11  C10  N1    -36.68  30.0  2
 9IL  Var_11    C1   O6   C2   N1      0.45  30.0  2
 9IL  Var_12    N2   C11  C10  C9    -42.32  30.0  2
 9IL  Var_13    O1   C11  C10  C9    139.95  30.0  2
 9IL  Var_14    O29  C28  C20  C21   -34.48  30.0  2
 9IL  Var_15    C1   O6   C2   C3   -179.22  30.0  2
 9IL  Var_16    O29  C28  C17  C16   -26.53  30.0  2
 9IL  Var_17    O29  C28  C17  C18   150.24  30.0  2
 9IL  Var_18    O29  C28  C20  C25   141.80  30.0  2
 9IL  Var_19    H8   C26  C19  C14   -56.77  30.0  2
 9IL  Var_20    H9   C26  C19  C14    63.23  30.0  2
 9IL  Var_21    H10  C26  C19  C14  -176.89  30.0  2
 9IL  Var_22    H19  C27  C15  C14    57.65  30.0  2
 9IL  Var_23    H20  C27  C15  C14   177.80  30.0  2
 9IL  Var_24    H21  C27  C15  C14   -62.45  30.0  2
 9IL  Var_25    H19  C27  C15  C16  -122.20  30.0  2
 9IL  Var_26    H20  C27  C15  C16    -2.05  30.0  2
 9IL  Var_27    H21  C27  C15  C16   117.70  30.0  2
 9IL  Var_28    H8   C26  C19  C18   122.78  30.0  2
 9IL  Var_29    H9   C26  C19  C18  -117.22  30.0  2
 9IL  Var_30    H10  C26  C19  C18     2.66  30.0  2
 9IL  Var_31    H22  C1   O6   C2   -179.48  30.0  3
 9IL  Var_32    H23  C1   O6   C2    -60.43  30.0  3
 9IL  Var_33    H24  C1   O6   C2     61.50  30.0  3
 9IL  Var_34    C11  N2   C12  C13   -65.90  30.0  3
 9IL  Var_35    O2   C13  C12  N2    156.63  30.0  1
 9IL  Var_36    O3   C13  C12  N2    -25.98  30.0  1
 9IL  Var_37    H11  N2   C12  C13   106.93  30.0  3
 9IL  Var_38    H12  C12  N2   C11   174.22  30.0  1
 9IL  Var_39    H13  C12  N2   C11    57.22  30.0  1
 9IL  Var_40    H12  C12  C13  O2    -83.17  30.0  3
 9IL  Var_41    H13  C12  C13  O2     31.50  30.0  3
 9IL  Var_42    H12  C12  C13  O3     94.22  30.0  3
 9IL  Var_43    H13  C12  C13  O3   -151.11  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
 9IL  plan-1  C14  0.020
 9IL  plan-1  C17  0.020
 9IL  plan-1  C19  0.020
 9IL  plan-1  C26  0.020
 9IL  plan-1  O5   0.020
 9IL  plan-1  C15  0.020
 9IL  plan-1  C16  0.020
 9IL  plan-1  C18  0.020
 9IL  plan-1  C27  0.020
 9IL  plan-1  C28  0.020
 9IL  plan-1  H16  0.020
 9IL  plan-1  H17  0.020
 9IL  plan-2  C20  0.020
 9IL  plan-2  C21  0.020
 9IL  plan-2  C22  0.020
 9IL  plan-2  C23  0.020
 9IL  plan-2  C24  0.020
 9IL  plan-2  C25  0.020
 9IL  plan-2  C28  0.020
 9IL  plan-2  H4   0.020
 9IL  plan-2  H5   0.020
 9IL  plan-2  H6   0.020
 9IL  plan-2  H7   0.020
 9IL  plan-2  H18  0.020
 9IL  plan-3  N1   0.020
 9IL  plan-3  C2   0.020
 9IL  plan-3  C4   0.020
 9IL  plan-3  C5   0.020
 9IL  plan-3  C6   0.020
 9IL  plan-3  C7   0.020
 9IL  plan-3  C8   0.020
 9IL  plan-3  C9   0.020
 9IL  plan-3  C10  0.020
 9IL  plan-3  O6   0.020
 9IL  plan-3  C3   0.020
 9IL  plan-3  C11  0.020
 9IL  plan-3  O4   0.020
 9IL  plan-3  O5   0.020
 9IL  plan-3  H1   0.020
 9IL  plan-3  H2   0.020
 9IL  plan-3  H3   0.020
 9IL  plan-4  C10  0.020
 9IL  plan-4  C11  0.020
 9IL  plan-4  O1   0.020
 9IL  plan-4  N2   0.020
 9IL  plan-4  C12  0.020
 9IL  plan-4  H11  0.020
 9IL  plan-5  C17  0.020
 9IL  plan-5  C20  0.020
 9IL  plan-5  C28  0.020
 9IL  plan-5  O29  0.020
 9IL  plan-6  C13  0.020
 9IL  plan-6  C12  0.020
 9IL  plan-6  O2   0.020
 9IL  plan-6  O3   0.020
 9IL  plan-6  H14  0.020

