# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 23:56:05 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3C=C[C@@H](C)N(C[C@@H]3O)[S](=O)(=O)c4ccccn4
#
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
 ILI  ILI  N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide  ligand  70  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ILI
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
 ILI  N3    N  N     0  -0.394  -6.3883   1.0231   1.3569
 ILI  C4    C  CR6   0   0.042  -6.2060   0.3050   0.2660
 ILI  C5    C  CR16  0  -0.284  -6.8265   0.5364  -0.9490
 ILI  C6    C  CR16  0  -0.141  -7.7091   1.6064  -1.0098
 ILI  C13   C  CH1   0  -0.168  -0.6910  -1.5719   0.6686
 ILI  C15   C  C1    0  -0.165  -2.1321  -0.3220   2.3807
 ILI  C20   C  C     0   0.568   1.2990  -0.8400  -0.6005
 ILI  C22   C  CH1   0  -0.217   2.1240   0.3731  -1.0216
 ILI  C26   C  CH3   0  -0.666  -0.0798   2.1634  -2.2843
 ILI  C1    C  CR16  0  -0.311  -7.9126   2.3772   0.1227
 ILI  C2    C  CR16  0  -0.061  -7.2263   2.0479   1.2844
 ILI  S7    S  S     0   1.381  -5.0291  -1.0379   0.4324
 ILI  O8    O  OS    0  -0.637  -5.2218  -1.6130   1.7506
 ILI  O9    O  OS    0  -0.654  -5.1799  -1.8725  -0.7524
 ILI  N10   N  N     0  -0.577  -3.5799  -0.2677   0.3365
 ILI  C11   C  CH2   0  -0.379  -2.6439  -0.6304  -0.7104
 ILI  C12   C  CH1   0   0.069  -1.7766  -1.8420  -0.3760
 ILI  C14   C  C1    0  -0.237  -1.1545  -1.1556   2.0391
 ILI  C16   C  CH1   0  -0.167  -3.1177   0.4359   1.5323
 ILI  O17   O  OH1   0  -0.657  -2.5305  -2.9199   0.1122
 ILI  C18   C  CH3   0  -0.646  -2.5931   1.8297   1.1881
 ILI  N19   N  NH1   0  -0.649   0.2459  -0.5679   0.1872
 ILI  O21   O  O     0  -0.479   1.5825  -1.9600  -0.9935
 ILI  C23   C  CH2   0  -0.402   1.9321   0.6376  -2.5185
 ILI  C25   C  CH3   0  -0.647   0.4205   1.0393  -4.4650
 ILI  N27   N  NH1   0  -0.651   3.5120   0.1166  -0.7149
 ILI  O29   O  O     0  -0.476   3.8479   1.9505   0.5840
 ILI  C30   C  CR5   0   0.241   5.6632   0.5254   0.2427
 ILI  C31   C  CR15  0  -0.358   6.6377   1.1538   0.9372
 ILI  C32   C  CR56  0   0.058   7.8080   0.3424   0.7919
 ILI  C33   C  CR56  0   0.376   7.4170  -0.7379  -0.0036
 ILI  O34   O  O     0  -0.467   6.1133  -0.6222  -0.3343
 ILI  C35   C  CR16  0  -0.330   9.1282   0.4164   1.2434
 ILI  C36   C  CR16  0  -0.261   9.9975  -0.5938   0.8789
 ILI  C37   C  CR16  0  -0.266   9.5744  -1.6657   0.0785
 ILI  C38   C  CR16  0  -0.338   8.2715  -1.7605  -0.3802
 ILI  H5    H  HCR6  0   0.297  -6.6420  -0.0861  -1.8120
 ILI  H6    H  HCR6  0   0.290  -8.2289   1.8295  -1.9316
 ILI  H13   H  HCH1  0   0.283  -0.1330  -2.5048   0.7773
 ILI  H15   H  H     0   0.262  -2.2243  -0.0978   3.4388
 ILI  H22   H  HCH1  0   0.277   1.8259   1.2541  -0.4527
 ILI  H24   H  HCH1  0   0.225  -0.1337   0.0561  -2.6618
 ILI  H261  H  HCH3  0   0.214  -0.0802   2.1011  -1.1949
 ILI  H262  H  HCH3  0   0.232   0.5016   3.0467  -2.5585
 ILI  H263  H  HCH3  0   0.237  -1.1112   2.3352  -2.5963
 ILI  H1    H  HCR6  0   0.287  -8.5911   3.2183   0.1139
 ILI  H2    H  HCR6  0   0.282  -7.3613   2.6279   2.1890
 ILI  H111  H  HCH2  0   0.291  -3.1890  -0.8115  -1.6358
 ILI  H112  H  HCH2  0   0.258  -2.0127   0.2354  -0.9201
 ILI  H12   H  HCH1  0   0.233  -1.2529  -2.1146  -1.3035
 ILI  H14   H  H     0   0.264  -0.5452  -1.5446   2.8473
 ILI  H16   H  HCH1  0   0.285  -3.9951   0.6024   2.1579
 ILI  HO17  H  HOH1  0   0.453  -3.1300  -3.2180  -0.5793
 ILI  H181  H  HCH3  0   0.213  -1.6938   1.8097   0.5715
 ILI  H182  H  HCH3  0   0.250  -3.3556   2.4035   0.6618
 ILI  H183  H  HCH3  0   0.255  -2.3376   2.3613   2.1041
 ILI  HN19  H  HNH1  0   0.404   0.1481   0.3672   0.5488
 ILI  H231  H  HCH2  0   0.239   2.3184  -0.2196  -3.0779
 ILI  H232  H  HCH2  0   0.244   2.5568   1.4948  -2.7880
 ILI  H251  H  HCH3  0   0.218   1.0317   1.8751  -4.8140
 ILI  H252  H  HCH3  0   0.229   0.7801   0.1346  -4.9578
 ILI  H253  H  HCH3  0   0.230  -0.6032   1.2144  -4.7994
 ILI  HN27  H  HNH1  0   0.410   3.9299  -0.7025  -1.1307
 ILI  H31   H  HCR5  0   0.277   6.5398   2.0778   1.4835
 ILI  H35   H  HCR6  0   0.264   9.4600   1.2425   1.8584
 ILI  H36   H  HCR6  0   0.262  11.0254  -0.5624   1.2148
 ILI  H37   H  HCR6  0   0.267  10.2845  -2.4369  -0.1887
 ILI  H38   H  HCR6  0   0.276   7.9428  -2.5865  -0.9965
 ILI  C24   C  CH1   0  -0.263   0.4890   0.9131  -2.9467
 ILI  C28   C  C     0   0.503   4.2576   0.9278   0.0533

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
 ILI  N3   C4    aromatic  1.319  0.020  1.319
 ILI  N3   C2    aromatic  1.326  0.020  1.326
 ILI  C4   C5    aromatic  1.384  0.020  1.384
 ILI  C4   S7    single    1.793  0.020  1.793
 ILI  C5   C6    aromatic  1.388  0.020  1.388
 ILI  C5   H5    single    0.930  0.020  1.080
 ILI  C6   C1    aromatic  1.385  0.020  1.385
 ILI  C6   H6    single    0.930  0.020  1.080
 ILI  C13  C12   single    1.531  0.020  1.531
 ILI  C13  C14   single    1.505  0.020  1.505
 ILI  C13  N19   single    1.455  0.020  1.455
 ILI  C13  H13   single    0.970  0.020  1.090
 ILI  C15  C14   double    1.329  0.020  1.329
 ILI  C15  C16   single    1.505  0.020  1.505
 ILI  C15  H15   single    0.930  0.020  1.080
 ILI  C20  C22   single    1.526  0.020  1.526
 ILI  C20  N19   single    1.343  0.020  1.343
 ILI  C20  O21   double    1.220  0.020  1.220
 ILI  C22  C23   single    1.532  0.020  1.532
 ILI  C22  N27   single    1.444  0.020  1.444
 ILI  C22  H22   single    0.970  0.020  1.090
 ILI  C24  C26   single    1.525  0.020  1.525
 ILI  C24  C23   single    1.530  0.020  1.530
 ILI  C24  C25   single    1.525  0.020  1.525
 ILI  C24  H24   single    0.970  0.020  1.090
 ILI  C26  H261  single    0.970  0.020  1.090
 ILI  C26  H262  single    0.970  0.020  1.090
 ILI  C26  H263  single    0.970  0.020  1.090
 ILI  C28  N27   single    1.343  0.020  1.343
 ILI  C28  O29   double    1.223  0.020  1.223
 ILI  C28  C30   single    1.474  0.020  1.474
 ILI  C1   C2    aromatic  1.389  0.020  1.389
 ILI  C1   H1    single    0.930  0.020  1.080
 ILI  C2   H2    single    0.930  0.020  1.080
 ILI  S7   O8    double    1.451  0.020  1.451
 ILI  S7   O9    double    1.457  0.020  1.457
 ILI  S7   N10   single    1.644  0.020  1.644
 ILI  N10  C11   single    1.450  0.020  1.450
 ILI  N10  C16   single    1.462  0.020  1.462
 ILI  C11  C12   single    1.527  0.020  1.527
 ILI  C11  H111  single    0.970  0.020  1.090
 ILI  C11  H112  single    0.970  0.020  1.090
 ILI  C12  O17   single    1.403  0.020  1.403
 ILI  C12  H12   single    0.970  0.020  1.090
 ILI  C14  H14   single    0.930  0.020  1.080
 ILI  C16  C18   single    1.529  0.020  1.529
 ILI  C16  H16   single    0.970  0.020  1.090
 ILI  O17  HO17  single    0.850  0.020  0.980
 ILI  C18  H181  single    0.970  0.020  1.090
 ILI  C18  H182  single    0.970  0.020  1.090
 ILI  C18  H183  single    0.970  0.020  1.090
 ILI  N19  HN19  single    0.860  0.020  1.020
 ILI  C23  H231  single    0.970  0.020  1.090
 ILI  C23  H232  single    0.970  0.020  1.090
 ILI  C25  H251  single    0.970  0.020  1.090
 ILI  C25  H252  single    0.970  0.020  1.090
 ILI  C25  H253  single    0.970  0.020  1.090
 ILI  N27  HN27  single    0.860  0.020  1.020
 ILI  C30  C31   aromatic  1.352  0.020  1.352
 ILI  C30  O34   aromatic  1.361  0.020  1.361
 ILI  C31  C32   aromatic  1.431  0.020  1.431
 ILI  C31  H31   single    0.930  0.020  1.080
 ILI  C32  C33   aromatic  1.397  0.020  1.397
 ILI  C32  C35   aromatic  1.397  0.020  1.397
 ILI  C33  O34   aromatic  1.350  0.020  1.350
 ILI  C33  C38   aromatic  1.385  0.020  1.385
 ILI  C35  C36   aromatic  1.382  0.020  1.382
 ILI  C35  H35   single    0.930  0.020  1.080
 ILI  C36  C37   aromatic  1.403  0.020  1.403
 ILI  C36  H36   single    0.930  0.020  1.080
 ILI  C37  C38   aromatic  1.385  0.020  1.385
 ILI  C37  H37   single    0.930  0.020  1.080
 ILI  C38  H38   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
 ILI  C2    N3   C4    117.59  3.000
 ILI  S7    C4   C5    120.07  3.000
 ILI  S7    C4   N3    114.94  3.000
 ILI  C5    C4   N3    124.98  3.000
 ILI  H5    C5   C6    121.18  3.000
 ILI  H5    C5   C4    121.92  3.000
 ILI  C6    C5   C4    116.90  3.000
 ILI  H6    C6   C1    120.77  3.000
 ILI  H6    C6   C5    120.12  3.000
 ILI  C1    C6   C5    119.11  3.000
 ILI  H13   C13  N19   107.05  3.000
 ILI  H13   C13  C14   107.63  3.000
 ILI  N19   C13  C14   107.98  3.000
 ILI  H13   C13  C12   106.22  3.000
 ILI  N19   C13  C12   110.65  3.000
 ILI  C14   C13  C12   116.85  3.000
 ILI  H15   C15  C16   112.94  3.000
 ILI  H15   C15  C14   116.26  3.000
 ILI  C16   C15  C14   130.72  3.000
 ILI  O21   C20  N19   123.85  3.000
 ILI  O21   C20  C22   121.00  3.000
 ILI  N19   C20  C22   115.13  3.000
 ILI  H22   C22  N27   107.18  3.000
 ILI  H22   C22  C23   109.63  3.000
 ILI  N27   C22  C23   111.01  3.000
 ILI  H22   C22  C20   110.52  3.000
 ILI  N27   C22  C20   108.64  3.000
 ILI  C23   C22  C20   109.82  3.000
 ILI  H263  C26  H262  107.69  3.000
 ILI  H263  C26  H261  107.11  3.000
 ILI  H262  C26  H261  107.27  3.000
 ILI  H263  C26  C24   110.94  3.000
 ILI  H262  C26  C24   110.82  3.000
 ILI  H261  C26  C24   112.77  3.000
 ILI  H1    C1   C2    120.11  3.000
 ILI  H1    C1   C6    121.25  3.000
 ILI  C2    C1   C6    118.65  3.000
 ILI  H2    C2   C1    120.66  3.000
 ILI  H2    C2   N3    116.56  3.000
 ILI  C1    C2   N3    122.78  3.000
 ILI  N10   S7   O9    108.19  3.000
 ILI  N10   S7   O8    110.84  3.000
 ILI  O9    S7   O8    119.86  3.000
 ILI  N10   S7   C4    102.85  3.000
 ILI  O9    S7   C4    106.59  3.000
 ILI  O8    S7   C4    107.09  3.000
 ILI  C16   N10  C11   120.43  3.000
 ILI  C16   N10  S7    117.15  3.000
 ILI  C11   N10  S7    119.60  3.000
 ILI  H112  C11  H111  104.95  3.000
 ILI  H112  C11  C12   110.05  3.000
 ILI  H111  C11  C12   109.77  3.000
 ILI  H112  C11  N10   108.27  3.000
 ILI  H111  C11  N10   109.38  3.000
 ILI  C12   C11  N10   114.01  3.000
 ILI  H12   C12  O17   111.04  3.000
 ILI  H12   C12  C11   106.41  3.000
 ILI  O17   C12  C11   112.37  3.000
 ILI  H12   C12  C13   106.36  3.000
 ILI  O17   C12  C13   106.21  3.000
 ILI  C11   C12  C13   114.34  3.000
 ILI  H14   C14  C15   116.53  3.000
 ILI  H14   C14  C13   113.97  3.000
 ILI  C15   C14  C13   129.33  3.000
 ILI  H16   C16  C18   105.43  3.000
 ILI  H16   C16  N10   106.75  3.000
 ILI  C18   C16  N10   111.29  3.000
 ILI  H16   C16  C15   106.28  3.000
 ILI  C18   C16  C15   111.19  3.000
 ILI  N10   C16  C15   115.19  3.000
 ILI  HO17  O17  C12   108.82  3.000
 ILI  H183  C18  H182  108.25  3.000
 ILI  H183  C18  H181  106.92  3.000
 ILI  H182  C18  H181  108.28  3.000
 ILI  H183  C18  C16   109.63  3.000
 ILI  H182  C18  C16   110.41  3.000
 ILI  H181  C18  C16   113.18  3.000
 ILI  HN19  N19  C20   118.34  3.000
 ILI  HN19  N19  C13   117.34  3.000
 ILI  C20   N19  C13   123.99  3.000
 ILI  H232  C23  H231  106.63  3.000
 ILI  H232  C23  C24   109.17  3.000
 ILI  H231  C23  C24   109.33  3.000
 ILI  H232  C23  C22   107.72  3.000
 ILI  H231  C23  C22   108.66  3.000
 ILI  C24   C23  C22   115.00  3.000
 ILI  H253  C25  H252  107.68  3.000
 ILI  H253  C25  H251  107.71  3.000
 ILI  H252  C25  H251  107.80  3.000
 ILI  H253  C25  C24   111.13  3.000
 ILI  H252  C25  C24   111.48  3.000
 ILI  H251  C25  C24   110.87  3.000
 ILI  HN27  N27  C28   119.73  3.000
 ILI  HN27  N27  C22   117.04  3.000
 ILI  C28   N27  C22   123.20  3.000
 ILI  O34   C30  C31   111.80  3.000
 ILI  O34   C30  C28   119.41  3.000
 ILI  C31   C30  C28   128.79  3.000
 ILI  H31   C31  C32   127.70  3.000
 ILI  H31   C31  C30   126.41  3.000
 ILI  C32   C31  C30   105.89  3.000
 ILI  C35   C32  C33   119.29  3.000
 ILI  C35   C32  C31   135.21  3.000
 ILI  C33   C32  C31   105.50  3.000
 ILI  C38   C33  O34   126.34  3.000
 ILI  C38   C33  C32   123.58  3.000
 ILI  O34   C33  C32   110.08  3.000
 ILI  C33   O34  C30   106.73  3.000
 ILI  H35   C35  C36   121.01  3.000
 ILI  H35   C35  C32   120.92  3.000
 ILI  C36   C35  C32   118.07  3.000
 ILI  H36   C36  C37   119.06  3.000
 ILI  H36   C36  C35   119.65  3.000
 ILI  C37   C36  C35   121.29  3.000
 ILI  H37   C37  C38   119.15  3.000
 ILI  H37   C37  C36   119.18  3.000
 ILI  C38   C37  C36   121.67  3.000
 ILI  H38   C38  C37   121.80  3.000
 ILI  H38   C38  C33   122.10  3.000
 ILI  C37   C38  C33   116.10  3.000
 ILI  H24   C24  C25   107.32  3.000
 ILI  H24   C24  C23   108.78  3.000
 ILI  C25   C24  C23   109.62  3.000
 ILI  H24   C24  C26   108.42  3.000
 ILI  C25   C24  C26   110.35  3.000
 ILI  C23   C24  C26   112.20  3.000
 ILI  C30   C28  O29   119.47  3.000
 ILI  C30   C28  N27   115.97  3.000
 ILI  O29   C28  N27   124.56  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
 ILI  CONST_01  C6    C5   C4   N3     0.00   0.0  0
 ILI  CONST_02  C6    C1   C2   N3     0.00   0.0  0
 ILI  CONST_03  C1    C2   N3   C4     0.00   0.0  0
 ILI  CONST_04  C1    C6   C5   C4     0.00   0.0  0
 ILI  CONST_05  C2    N3   C4   C5     0.00   0.0  0
 ILI  CONST_06  C2    C1   C6   C5     0.00   0.0  0
 ILI  CONST_07  C33   C32  C31  C30    0.00   0.0  0
 ILI  CONST_08  C35   C32  C31  C30  180.00   0.0  0
 ILI  CONST_09  C32   C33  O34  C30    0.00   0.0  0
 ILI  CONST_10  C38   C33  O34  C30  180.00   0.0  0
 ILI  CONST_11  C33   O34  C30  C31    0.00   0.0  0
 ILI  CONST_12  O34   C33  C32  C31    0.00   0.0  0
 ILI  CONST_13  C38   C33  C32  C31  180.00   0.0  0
 ILI  CONST_14  C36   C35  C32  C31  180.00   0.0  0
 ILI  CONST_15  O34   C30  C31  C32    0.00   0.0  0
 ILI  CONST_16  C37   C38  C33  C32    0.00   0.0  0
 ILI  CONST_17  C37   C36  C35  C32    0.00   0.0  0
 ILI  CONST_18  C36   C35  C32  C33    0.00   0.0  0
 ILI  CONST_19  C36   C37  C38  C33    0.00   0.0  0
 ILI  CONST_20  C35   C32  C33  O34  180.00   0.0  0
 ILI  CONST_21  C37   C38  C33  O34  180.00   0.0  0
 ILI  CONST_22  C38   C33  C32  C35    0.00   0.0  0
 ILI  CONST_23  C38   C37  C36  C35    0.00   0.0  0
 ILI  CONST_24  S7    C4   C5   C6   180.00   0.0  0
 ILI  CONST_25  C32   C31  C30  C28  180.00   0.0  0
 ILI  CONST_26  C33   O34  C30  C28  180.00   0.0  0
 ILI  CONST_27  S7    C4   N3   C2   180.00   0.0  0
 ILI  CONST_28  H5    C5   C4   N3   180.00   0.0  0
 ILI  CONST_29  H1    C1   C2   N3   180.00   0.0  0
 ILI  CONST_30  H2    C2   N3   C4   180.00   0.0  0
 ILI  CONST_31  H6    C6   C5   C4   180.00   0.0  0
 ILI  CONST_32  H35   C35  C32  C31    0.00   0.0  0
 ILI  CONST_33  H38   C38  C33  C32  180.00   0.0  0
 ILI  CONST_34  H36   C36  C35  C32  180.00   0.0  0
 ILI  CONST_35  H31   C31  C32  C33  180.00   0.0  0
 ILI  CONST_36  H37   C37  C38  C33  180.00   0.0  0
 ILI  CONST_37  C22   C20  N19  C13  180.00   0.0  0
 ILI  CONST_38  O21   C20  N19  C13    0.00   0.0  0
 ILI  CONST_39  C30   C28  N27  C22  180.00   0.0  0
 ILI  CONST_40  HN27  N27  C28  C30    0.00   0.0  0
 ILI  CONST_41  O29   C28  N27  C22    0.00   0.0  0
 ILI  CONST_42  HN19  N19  C20  C22    0.00   0.0  0
 ILI  Var_01    N10   S7   C4   N3   -78.33  30.0  2
 ILI  Var_02    C31   C30  C28  N27  178.76  30.0  2
 ILI  Var_03    C26   C24  C23  C22   61.86  30.0  3
 ILI  Var_04    H251  C25  C24  C26   62.56  30.0  3
 ILI  Var_05    H261  C26  C24  C23  -59.32  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
 ILI  chir_01  C13  C12  C14  N19  positiv
 ILI  chir_02  C22  N27  C20  C23  positiv
 ILI  chir_03  C12  O17  C13  C11  positiv
 ILI  chir_04  C16  N10  C15  C18  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
 ILI  plan-1  N3    0.020
 ILI  plan-1  C4    0.020
 ILI  plan-1  C5    0.020
 ILI  plan-1  C6    0.020
 ILI  plan-1  C1    0.020
 ILI  plan-1  C2    0.020
 ILI  plan-1  S7    0.020
 ILI  plan-1  H5    0.020
 ILI  plan-1  H6    0.020
 ILI  plan-1  H1    0.020
 ILI  plan-1  H2    0.020
 ILI  plan-2  C30   0.020
 ILI  plan-2  C31   0.020
 ILI  plan-2  C32   0.020
 ILI  plan-2  C33   0.020
 ILI  plan-2  O34   0.020
 ILI  plan-2  C35   0.020
 ILI  plan-2  C36   0.020
 ILI  plan-2  C37   0.020
 ILI  plan-2  C38   0.020
 ILI  plan-2  H31   0.020
 ILI  plan-2  H35   0.020
 ILI  plan-2  H36   0.020
 ILI  plan-2  H37   0.020
 ILI  plan-2  H38   0.020
 ILI  plan-2  C28   0.020
 ILI  plan-3  C22   0.020
 ILI  plan-3  N27   0.020
 ILI  plan-3  O29   0.020
 ILI  plan-3  C30   0.020
 ILI  plan-3  HN27  0.020
 ILI  plan-3  C28   0.020
 ILI  plan-4  C13   0.020
 ILI  plan-4  C20   0.020
 ILI  plan-4  C22   0.020
 ILI  plan-4  N19   0.020
 ILI  plan-4  O21   0.020
 ILI  plan-4  HN19  0.020

