# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 04:26:15 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  60  37  .  2022-09-16  2022-09-22
;
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  -0.468  34.5260  -12.7549  13.4079
 9IL  C2   C  CR6    0   0.460  33.5312  -12.3204  14.0990
 9IL  C4   C  CR16   0  -0.387  32.4246  -10.5863  15.4943
 9IL  C5   C  CR6    0   0.392  32.4735   -9.3405  16.0677
 9IL  C6   C  CR16   0  -0.298  33.6028   -8.5193  15.8970
 9IL  C7   C  CR16   0  -0.311  34.6716   -8.9594  15.1683
 9IL  C8   C  CR66   0   0.116  34.6691  -10.2414  14.5759
 9IL  C9   C  CR6    0   0.284  35.7621  -10.7573  13.8136
 9IL  C10  C  CR6    0  -0.051  35.6429  -12.0010  13.2469
 9IL  C13  C  C      0   0.400  39.8591  -12.6629  11.7883
 9IL  C14  C  CR6    0   0.230  30.4405   -9.6053  17.2343
 9IL  C17  C  CR6    0   0.002  28.3155  -11.0859  18.1694
 9IL  C19  C  CR6    0   0.071  29.2440   -9.5675  16.5255
 9IL  C20  C  C      0  -0.038  25.7959  -11.4845  18.4572
 9IL  C21  C  C1     0  -0.270  24.8052  -12.4499  18.2749
 9IL  C22  C  C1     0  -0.243  23.4819  -12.0722  18.1183
 9IL  C23  C  C1     0  -0.247  23.1306  -10.7284  18.1745
 9IL  C24  C  C1     0  -0.238  24.1075   -9.7640  18.3791
 9IL  C26  C  CH3    0  -0.719  29.1076   -8.7415  15.2818
 9IL  O6   O  O2     0  -0.468  32.4309  -13.0604  14.2534
 9IL  C3   C  CR66   0  -0.045  33.5210  -11.0409  14.7401
 9IL  C11  C  C      0   0.515  36.7244  -12.7015  12.4721
 9IL  O1   O  O      0  -0.492  36.8762  -13.9089  12.6030
 9IL  N2   N  NH1    0  -0.614  37.4338  -11.9653  11.6089
 9IL  C12  C  CH2    0  -0.440  38.5846  -12.4919  10.9207
 9IL  O2   O  O      0  -0.615  40.8040  -13.2206  11.1970
 9IL  O3   O  OC    -1  -0.593  39.8331  -12.2258  12.9496
 9IL  O4   O  OH1    0  -0.629  36.8914  -10.0457  13.6291
 9IL  O5   O  O2     0  -0.499  31.4704   -8.8046  16.8074
 9IL  C15  C  CR6    0   0.081  30.6202  -10.3722  18.3861
 9IL  C16  C  CR16   0  -0.359  29.5406  -11.1199  18.8323
 9IL  C18  C  CR16   0  -0.362  28.1804  -10.3130  17.0200
 9IL  C25  C  C1     0  -0.277  25.4373  -10.1381  18.5091
 9IL  C27  C  CH3    0  -0.729  31.9278  -10.3767  19.1189
 9IL  C28  C  C      0   0.359  27.2000  -11.9267  18.6779
 9IL  O29  O  O      0  -0.384  27.4284  -12.9616  19.2719
 9IL  C1   C  CH3    0  -0.413  32.4091  -14.3467  13.6541
 9IL  H1   H  HCR6   0   0.288  31.5569  -11.2214  15.6111
 9IL  H2   H  HCR6   0   0.284  33.6173   -7.5356  16.3483
 9IL  H3   H  HCR6   0   0.263  35.5128   -8.2870  15.0585
 9IL  H4   H  H      0   0.262  25.0731  -13.4980  18.2384
 9IL  H5   H  H      0   0.263  22.7219  -12.8253  17.9567
 9IL  H6   H  H      0   0.264  22.0953  -10.4343  18.0607
 9IL  H7   H  H      0   0.263  23.8358   -8.7183  18.4372
 9IL  H8   H  HCH3   0   0.253  29.2922   -7.6851  15.4798
 9IL  H9   H  HCH3   0   0.251  29.8127   -9.0535  14.5095
 9IL  H10  H  HCH3   0   0.254  28.1044   -8.8333  14.8704
 9IL  H11  H  HNH1   0   0.398  37.2973  -10.9692  11.5898
 9IL  H12  H  HCH2   0   0.248  38.8143  -11.8080  10.1011
 9IL  H13  H  HCH2   0   0.236  38.3350  -13.4486  10.4586
 9IL  H15  H  HOH1   0   0.486  37.0044   -9.3581  14.2937
 9IL  H16  H  HCR6   0   0.261  29.6517  -11.7221  19.7255
 9IL  H17  H  HCR6   0   0.269  27.2438  -10.3012  16.4766
 9IL  H18  H  H      0   0.270  26.1892   -9.3780  18.6776
 9IL  H19  H  HCH3   0   0.253  32.2597   -9.3663  19.3595
 9IL  H20  H  HCH3   0   0.258  31.8422  -10.9318  20.0513
 9IL  H21  H  HCH3   0   0.253  32.7188  -10.8446  18.5299
 9IL  H22  H  HCH3   0   0.247  31.4423  -14.7760  13.9039
 9IL  H23  H  HCH3   0   0.229  32.5097  -14.2886  12.5695
 9IL  H24  H  HCH3   0   0.229  33.2013  -14.9873  14.0441

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  deloc     1.246  0.020  1.246
 9IL  C13  C12  single    1.551  0.020  1.551
 9IL  C13  O3   deloc     1.241  0.020  1.241
 9IL  C12  N2   single    1.441  0.020  1.441
 9IL  N2   C11  single    1.338  0.020  1.338
 9IL  C11  O1   double    1.224  0.020  1.224
 9IL  C11  C10  single    1.504  0.020  1.504
 9IL  C10  N1   aromatic  1.357  0.020  1.357
 9IL  C10  C9   aromatic  1.372  0.020  1.372
 9IL  N1   C2   aromatic  1.287  0.020  1.287
 9IL  O4   C9   single    1.347  0.020  1.347
 9IL  C9   C8   aromatic  1.429  0.020  1.429
 9IL  C2   O6   single    1.335  0.020  1.335
 9IL  C2   C3   aromatic  1.431  0.020  1.431
 9IL  C1   O6   single    1.419  0.020  1.419
 9IL  C8   C3   aromatic  1.409  0.020  1.409
 9IL  C8   C7   aromatic  1.412  0.020  1.412
 9IL  C3   C4   aromatic  1.406  0.020  1.406
 9IL  C26  C19  single    1.499  0.020  1.499
 9IL  C7   C6   aromatic  1.366  0.020  1.366
 9IL  C4   C5   aromatic  1.372  0.020  1.372
 9IL  C6   C5   aromatic  1.407  0.020  1.407
 9IL  C5   O5   single    1.357  0.020  1.357
 9IL  C19  C18  aromatic  1.390  0.020  1.390
 9IL  C19  C14  aromatic  1.391  0.020  1.391
 9IL  C18  C17  aromatic  1.392  0.020  1.392
 9IL  O5   C14  single    1.373  0.020  1.373
 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  1.395  0.020  1.395
 9IL  C17  C28  single    1.486  0.020  1.486
 9IL  C17  C16  aromatic  1.393  0.020  1.393
 9IL  C23  C24  aromatic  1.388  0.020  1.388
 9IL  C20  C28  single    1.489  0.020  1.489
 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  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   120.82  3.000
 9IL  C3   C2   O6   115.97  3.000
 9IL  C3   C2   N1   123.23  3.000
 9IL  O6   C2   N1   120.81  3.000
 9IL  H1   C4   C3   119.57  3.000
 9IL  H1   C4   C5   121.10  3.000
 9IL  C3   C4   C5   119.33  3.000
 9IL  O5   C5   C6   115.41  3.000
 9IL  O5   C5   C4   124.06  3.000
 9IL  C6   C5   C4   120.52  3.000
 9IL  H2   C6   C7   120.30  3.000
 9IL  H2   C6   C5   119.39  3.000
 9IL  C7   C6   C5   120.31  3.000
 9IL  H3   C7   C8   121.51  3.000
 9IL  H3   C7   C6   117.51  3.000
 9IL  C8   C7   C6   120.97  3.000
 9IL  C3   C8   C9   118.73  3.000
 9IL  C3   C8   C7   117.89  3.000
 9IL  C9   C8   C7   123.37  3.000
 9IL  O4   C9   C10  119.67  3.000
 9IL  O4   C9   C8   121.56  3.000
 9IL  C10  C9   C8   118.76  3.000
 9IL  C11  C10  C9   124.94  3.000
 9IL  C9   C10  N1   121.75  3.000
 9IL  C11  C10  N1   113.22  3.000
 9IL  O3   C13  O2   128.12  3.000
 9IL  O3   C13  C12  117.86  3.000
 9IL  O2   C13  C12  114.01  3.000
 9IL  C15  C14  O5   118.73  3.000
 9IL  C15  C14  C19  123.10  3.000
 9IL  O5   C14  C19  118.10  3.000
 9IL  C28  C17  C18  121.59  3.000
 9IL  C28  C17  C16  118.90  3.000
 9IL  C18  C17  C16  119.46  3.000
 9IL  C18  C19  C26  121.41  3.000
 9IL  C18  C19  C14  117.54  3.000
 9IL  C26  C19  C14  121.05  3.000
 9IL  C28  C20  C25  121.60  3.000
 9IL  C25  C20  C21  119.37  3.000
 9IL  C28  C20  C21  118.92  3.000
 9IL  H4   C21  C22  119.79  3.000
 9IL  H4   C21  C20  119.91  3.000
 9IL  C22  C21  C20  120.29  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  120.00  3.000
 9IL  H6   C23  C22  120.01  3.000
 9IL  C24  C23  C22  119.99  3.000
 9IL  H7   C24  C25  119.75  3.000
 9IL  H7   C24  C23  120.18  3.000
 9IL  C25  C24  C23  120.07  3.000
 9IL  H10  C26  H9   107.70  3.000
 9IL  H10  C26  H8   107.84  3.000
 9IL  H9   C26  H8   107.22  3.000
 9IL  H10  C26  C19  110.55  3.000
 9IL  H9   C26  C19  111.77  3.000
 9IL  H8   C26  C19  111.57  3.000
 9IL  C1   O6   C2   117.79  3.000
 9IL  C8   C3   C4   120.96  3.000
 9IL  C4   C3   C2   122.33  3.000
 9IL  C8   C3   C2   116.71  3.000
 9IL  N2   C11  O1   123.09  3.000
 9IL  O1   C11  C10  119.59  3.000
 9IL  N2   C11  C10  117.22  3.000
 9IL  H11  N2   C12  117.48  3.000
 9IL  H11  N2   C11  119.03  3.000
 9IL  C12  N2   C11  122.05  3.000
 9IL  H13  C12  H12  106.22  3.000
 9IL  H13  C12  N2   109.87  3.000
 9IL  H12  C12  N2   107.32  3.000
 9IL  H13  C12  C13  109.15  3.000
 9IL  H12  C12  C13  108.43  3.000
 9IL  N2   C12  C13  115.43  3.000
 9IL  H15  O4   C9   112.39  3.000
 9IL  C14  O5   C5   119.60  3.000
 9IL  C27  C15  C16  121.34  3.000
 9IL  C27  C15  C14  121.16  3.000
 9IL  C16  C15  C14  117.49  3.000
 9IL  H16  C16  C15  119.03  3.000
 9IL  H16  C16  C17  119.74  3.000
 9IL  C15  C16  C17  121.21  3.000
 9IL  H17  C18  C19  118.52  3.000
 9IL  H17  C18  C17  120.29  3.000
 9IL  C19  C18  C17  121.17  3.000
 9IL  H18  C25  C24  119.41  3.000
 9IL  H18  C25  C20  120.35  3.000
 9IL  C24  C25  C20  120.22  3.000
 9IL  H21  C27  H20  107.50  3.000
 9IL  H21  C27  H19  107.20  3.000
 9IL  H20  C27  H19  107.90  3.000
 9IL  H21  C27  C15  111.70  3.000
 9IL  H20  C27  C15  110.59  3.000
 9IL  H19  C27  C15  111.75  3.000
 9IL  O29  C28  C20  120.19  3.000
 9IL  O29  C28  C17  120.53  3.000
 9IL  C20  C28  C17  119.28  3.000
 9IL  H24  C1   H23  108.65  3.000
 9IL  H24  C1   H22  109.39  3.000
 9IL  H23  C1   H22  109.37  3.000
 9IL  H24  C1   O6   111.72  3.000
 9IL  H23  C1   O6   111.72  3.000
 9IL  H22  C1   O6   105.94  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  Var_01    C14  O5   C5   C4     12.60  30.0  2
 9IL  Var_02    C19  C14  O5   C5   -100.23  30.0  2
 9IL  Var_03    C15  C14  O5   C5     82.49  30.0  2
 9IL  Var_04    C14  O5   C5   C6   -168.16  30.0  2
 9IL  Var_05    C21  C20  C28  C17   147.37  30.0  2
 9IL  Var_06    C25  C20  C28  C17   -36.56  30.0  2
 9IL  Var_07    C18  C17  C28  C20   -31.26  30.0  2
 9IL  Var_08    C16  C17  C28  C20   151.45  30.0  2
 9IL  Var_09    N2   C11  C10  N1    141.34  30.0  2
 9IL  Var_10    O1   C11  C10  N1    -35.17  30.0  2
 9IL  Var_11    C1   O6   C2   N1      1.25  30.0  2
 9IL  Var_12    N2   C11  C10  C9    -42.16  30.0  2
 9IL  Var_13    O1   C11  C10  C9    141.33  30.0  2
 9IL  Var_14    O29  C28  C20  C21   -32.91  30.0  2
 9IL  Var_15    C1   O6   C2   C3   -178.87  30.0  2
 9IL  Var_16    O29  C28  C17  C16   -28.27  30.0  2
 9IL  Var_17    O29  C28  C17  C18   149.02  30.0  2
 9IL  Var_18    O29  C28  C20  C25   143.17  30.0  2
 9IL  Var_19    H8   C26  C19  C14   -59.74  30.0  2
 9IL  Var_20    H9   C26  C19  C14    60.30  30.0  2
 9IL  Var_21    H10  C26  C19  C14  -179.75  30.0  2
 9IL  Var_22    H19  C27  C15  C14    52.87  30.0  2
 9IL  Var_23    H20  C27  C15  C14   173.10  30.0  2
 9IL  Var_24    H21  C27  C15  C14   -67.22  30.0  2
 9IL  Var_25    H19  C27  C15  C16  -126.58  30.0  2
 9IL  Var_26    H20  C27  C15  C16    -6.35  30.0  2
 9IL  Var_27    H21  C27  C15  C16   113.33  30.0  2
 9IL  Var_28    H8   C26  C19  C18   119.67  30.0  2
 9IL  Var_29    H9   C26  C19  C18  -120.28  30.0  2
 9IL  Var_30    H10  C26  C19  C18    -0.33  30.0  2
 9IL  Var_31    H22  C1   O6   C2    179.56  30.0  3
 9IL  Var_32    H23  C1   O6   C2    -61.42  30.0  3
 9IL  Var_33    H24  C1   O6   C2     60.53  30.0  3
 9IL  Var_34    C11  N2   C12  C13   -73.78  30.0  3
 9IL  Var_35    O2   C13  C12  N2    174.44  30.0  3
 9IL  Var_36    O3   C13  C12  N2     -6.59  30.0  3
 9IL  Var_37    H11  N2   C12  C13    92.37  30.0  3
 9IL  Var_38    H12  C12  N2   C11   165.23  30.0  1
 9IL  Var_39    H13  C12  N2   C11    50.15  30.0  1
 9IL  Var_40    H12  C12  C13  O2    -65.17  30.0  3
 9IL  Var_41    H13  C12  C13  O2     50.13  30.0  3
 9IL  Var_42    H12  C12  C13  O3    113.80  30.0  3
 9IL  Var_43    H13  C12  C13  O3   -130.90  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

