# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 10:38:45 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-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)c4cccc(C)c4)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
 9IT  9IT  "2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  63  38  .  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_9IT
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
 9IT  O6   O  O2     0  -0.464  -14.5918  -34.3533   0.2753
 9IT  C2   C  CR6    0   0.464  -13.3603  -34.8646   0.3023
 9IT  C3   C  CR66   0  -0.037  -12.4639  -34.2876   1.2666
 9IT  C4   C  CR16   0  -0.383  -12.8305  -33.2169   2.0937
 9IT  C5   C  CR6    0   0.382  -11.9065  -32.6844   2.9598
 9IT  C6   C  CR16   0  -0.300  -10.6106  -33.2201   3.0521
 9IT  C7   C  CR16   0  -0.277  -10.2460  -34.2663   2.2454
 9IT  C8   C  CR66   0   0.096  -11.1585  -34.8137   1.3259
 9IT  C9   C  CR6    0   0.305  -10.8029  -35.8705   0.4333
 9IT  C10  C  CR6    0  -0.108  -11.7528  -36.3176  -0.4557
 9IT  N1   N  N      0  -0.498  -13.0132  -35.8067  -0.5007
 9IT  C11  C  C      0   0.613  -11.4011  -37.3720  -1.4272
 9IT  O1   O  O      0  -0.550  -10.2516  -37.8511  -1.4379
 9IT  N2   N  NH1    0  -0.621  -12.3674  -37.7765  -2.2428
 9IT  C12  C  CH2    0  -0.448  -12.1232  -38.6039  -3.3954
 9IT  C13  C  C      0   0.402  -11.4993  -37.8545  -4.6040
 9IT  O2   O  O      0  -0.591  -11.2713  -36.6418  -4.4718
 9IT  O3   O  OC    -1  -0.611  -11.2960  -38.5726  -5.6010
 9IT  O4   O  OH1    0  -0.624   -9.5678  -36.3575   0.4939
 9IT  O5   O  O2     0  -0.501  -12.2982  -31.6325   3.7303
 9IT  C14  C  C      0   0.237  -11.3630  -30.6846   4.0613
 9IT  C15  C  C      0   0.086  -10.7823  -29.9057   3.0601
 9IT  C16  C  C1     0  -0.352   -9.8360  -28.9665   3.4494
 9IT  C17  C  C      0  -0.008   -9.5072  -28.7803   4.7881
 9IT  C18  C  C1     0  -0.356  -10.1522  -29.5381   5.7620
 9IT  C19  C  C      0   0.053  -11.0718  -30.5173   5.4151
 9IT  C1   C  CH3    0  -0.415  -15.5007  -34.8668  -0.6858
 9IT  C20  C  CR6    0  -0.018   -7.3616  -27.4638   4.3240
 9IT  C21  C  CR16   0  -0.325   -6.7586  -28.4826   3.5904
 9IT  C22  C  CR6    0   0.115   -5.6205  -28.2465   2.8233
 9IT  C23  C  CR16   0  -0.296   -5.1031  -26.9552   2.7948
 9IT  C24  C  CR16   0  -0.228   -5.6986  -25.9286   3.5194
 9IT  C25  C  CR16   0  -0.293   -6.8163  -26.1799   4.2951
 9IT  C26  C  CH3    0  -0.716  -11.7329  -31.3730   6.4540
 9IT  C27  C  CH3    0  -0.734  -11.1591  -30.0499   1.6150
 9IT  C28  C  C      0   0.361   -8.5336  -27.7357   5.2000
 9IT  O29  O  O      0  -0.386   -8.6882  -27.1184   6.2351
 9IT  C30  C  CH3    0  -0.721   -4.9926  -29.3602   2.0373
 9IT  H1   H  HCR6   0   0.274  -13.8220  -32.7882   2.0385
 9IT  H2   H  HCR6   0   0.292   -9.8945  -32.8087   3.7524
 9IT  H3   H  HCR6   0   0.272   -9.2446  -34.6668   2.3184
 9IT  H4   H  HNH1   0   0.400  -13.2314  -37.2574  -2.1981
 9IT  H5   H  HCH2   0   0.252  -13.0757  -39.0418  -3.6984
 9IT  H6   H  HCH2   0   0.244  -11.4769  -39.4385  -3.1184
 9IT  H8   H  HOH1   0   0.476   -9.5188  -37.0501  -0.2210
 9IT  H9   H  H      0   0.268   -9.3723  -28.3524   2.6871
 9IT  H10  H  H      0   0.260   -9.9111  -29.3903   6.8075
 9IT  H11  H  HCH3   0   0.249  -16.4299  -34.3223  -0.5404
 9IT  H12  H  HCH3   0   0.230  -15.1429  -34.7065  -1.7041
 9IT  H13  H  HCH3   0   0.230  -15.6794  -35.9333  -0.5425
 9IT  H14  H  HCR6   0   0.261   -7.1619  -29.4876   3.6307
 9IT  H15  H  HCR6   0   0.256   -4.2213  -26.7472   2.2003
 9IT  H16  H  HCR6   0   0.259   -5.2808  -24.9311   3.4804
 9IT  H17  H  HCR6   0   0.259   -7.2741  -25.3812   4.8639
 9IT  H18  H  HCH3   0   0.250  -11.5256  -32.4323   6.2942
 9IT  H19  H  HCH3   0   0.251  -11.3767  -31.1111   7.4487
 9IT  H20  H  HCH3   0   0.251  -12.8168  -31.2524   6.4454
 9IT  H21  H  HCH3   0   0.255  -10.7144  -30.9389   1.1644
 9IT  H22  H  HCH3   0   0.254  -12.2383  -30.1233   1.4804
 9IT  H23  H  HCH3   0   0.261  -10.8091  -29.1890   1.0479
 9IT  H24  H  HCH3   0   0.247   -4.9372  -30.2777   2.6232
 9IT  H25  H  HCH3   0   0.251   -5.5773  -29.5857   1.1434
 9IT  H26  H  HCH3   0   0.247   -3.9848  -29.1036   1.7141

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
 9IT  O2   C13  deloc     1.241  0.020  1.241
 9IT  O3   C13  deloc     1.246  0.020  1.246
 9IT  C13  C12  single    1.553  0.020  1.553
 9IT  C12  N2   single    1.440  0.020  1.440
 9IT  N2   C11  single    1.328  0.020  1.328
 9IT  O1   C11  double    1.245  0.020  1.245
 9IT  C11  C10  single    1.476  0.020  1.476
 9IT  C10  N1   aromatic  1.361  0.020  1.361
 9IT  C10  C9   aromatic  1.376  0.020  1.376
 9IT  N1   C2   aromatic  1.286  0.020  1.286
 9IT  C1   O6   single    1.419  0.020  1.419
 9IT  O4   C9   single    1.329  0.020  1.329
 9IT  C9   C8   aromatic  1.428  0.020  1.428
 9IT  C2   O6   single    1.334  0.020  1.334
 9IT  C2   C3   aromatic  1.438  0.020  1.438
 9IT  C8   C3   aromatic  1.409  0.020  1.409
 9IT  C8   C7   aromatic  1.406  0.020  1.406
 9IT  C3   C4   aromatic  1.402  0.020  1.402
 9IT  C7   C6   aromatic  1.371  0.020  1.371
 9IT  C27  C15  single    1.500  0.020  1.500
 9IT  C4   C5   aromatic  1.374  0.020  1.374
 9IT  C5   C6   aromatic  1.405  0.020  1.405
 9IT  C5   O5   single    1.361  0.020  1.361
 9IT  C30  C22  single    1.501  0.020  1.501
 9IT  C15  C16  aromatic  1.389  0.020  1.389
 9IT  C15  C14  aromatic  1.395  0.020  1.395
 9IT  O5   C14  single    1.372  0.020  1.372
 9IT  C23  C22  aromatic  1.391  0.020  1.391
 9IT  C23  C24  aromatic  1.391  0.020  1.391
 9IT  C22  C21  aromatic  1.393  0.020  1.393
 9IT  C16  C17  aromatic  1.391  0.020  1.391
 9IT  C14  C19  aromatic  1.395  0.020  1.395
 9IT  C24  C25  aromatic  1.384  0.020  1.384
 9IT  C21  C20  aromatic  1.393  0.020  1.393
 9IT  C25  C20  aromatic  1.395  0.020  1.395
 9IT  C20  C28  single    1.488  0.020  1.488
 9IT  C17  C28  single    1.486  0.020  1.486
 9IT  C17  C18  aromatic  1.392  0.020  1.392
 9IT  C19  C18  aromatic  1.387  0.020  1.387
 9IT  C19  C26  single    1.500  0.020  1.500
 9IT  C28  O29  double    1.215  0.020  1.215
 9IT  C4   H1   single    0.930  0.020  1.080
 9IT  C6   H2   single    0.930  0.020  1.080
 9IT  C7   H3   single    0.930  0.020  1.080
 9IT  N2   H4   single    0.860  0.020  1.020
 9IT  C12  H5   single    0.970  0.020  1.090
 9IT  C12  H6   single    0.970  0.020  1.090
 9IT  O4   H8   single    0.850  0.020  0.980
 9IT  C16  H9   single    0.930  0.020  1.080
 9IT  C18  H10  single    0.930  0.020  1.080
 9IT  C1   H11  single    0.970  0.020  1.090
 9IT  C1   H12  single    0.970  0.020  1.090
 9IT  C1   H13  single    0.970  0.020  1.090
 9IT  C21  H14  single    0.930  0.020  1.080
 9IT  C23  H15  single    0.930  0.020  1.080
 9IT  C24  H16  single    0.930  0.020  1.080
 9IT  C25  H17  single    0.930  0.020  1.080
 9IT  C26  H18  single    0.970  0.020  1.090
 9IT  C26  H19  single    0.970  0.020  1.090
 9IT  C26  H20  single    0.970  0.020  1.090
 9IT  C27  H21  single    0.970  0.020  1.090
 9IT  C27  H22  single    0.970  0.020  1.090
 9IT  C27  H23  single    0.970  0.020  1.090
 9IT  C30  H24  single    0.970  0.020  1.090
 9IT  C30  H25  single    0.970  0.020  1.090
 9IT  C30  H26  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
 9IT  C1   O6   C2   117.80  3.000
 9IT  N1   C2   C3   123.00  3.000
 9IT  C3   C2   O6   115.82  3.000
 9IT  N1   C2   O6   121.17  3.000
 9IT  C8   C3   C4   120.19  3.000
 9IT  C4   C3   C2   122.63  3.000
 9IT  C8   C3   C2   117.15  3.000
 9IT  H1   C4   C5   119.68  3.000
 9IT  H1   C4   C3   120.82  3.000
 9IT  C5   C4   C3   119.48  3.000
 9IT  O5   C5   C6   121.51  3.000
 9IT  O5   C5   C4   117.56  3.000
 9IT  C6   C5   C4   120.92  3.000
 9IT  H2   C6   C7   119.66  3.000
 9IT  H2   C6   C5   120.49  3.000
 9IT  C7   C6   C5   119.84  3.000
 9IT  H3   C7   C8   120.07  3.000
 9IT  H3   C7   C6   119.30  3.000
 9IT  C8   C7   C6   120.62  3.000
 9IT  C9   C8   C7   122.35  3.000
 9IT  C7   C8   C3   118.91  3.000
 9IT  C9   C8   C3   118.73  3.000
 9IT  O4   C9   C10  123.51  3.000
 9IT  O4   C9   C8   118.30  3.000
 9IT  C10  C9   C8   118.19  3.000
 9IT  C11  C10  N1   117.85  3.000
 9IT  N1   C10  C9   122.61  3.000
 9IT  C11  C10  C9   119.53  3.000
 9IT  C10  N1   C2   120.31  3.000
 9IT  N2   C11  O1   123.32  3.000
 9IT  O1   C11  C10  120.03  3.000
 9IT  N2   C11  C10  116.65  3.000
 9IT  H4   N2   C12  118.45  3.000
 9IT  H4   N2   C11  116.06  3.000
 9IT  C12  N2   C11  122.92  3.000
 9IT  H6   C12  H5   106.29  3.000
 9IT  H6   C12  C13  109.19  3.000
 9IT  H5   C12  C13  109.16  3.000
 9IT  H6   C12  N2   109.68  3.000
 9IT  H5   C12  N2   107.75  3.000
 9IT  C13  C12  N2   114.45  3.000
 9IT  O3   C13  O2   128.22  3.000
 9IT  O3   C13  C12  114.23  3.000
 9IT  O2   C13  C12  117.55  3.000
 9IT  H8   O4   C9   105.53  3.000
 9IT  C14  O5   C5   118.31  3.000
 9IT  C19  C14  C15  122.87  3.000
 9IT  C19  C14  O5   117.34  3.000
 9IT  C15  C14  O5   119.75  3.000
 9IT  C27  C15  C16  120.40  3.000
 9IT  C16  C15  C14  117.39  3.000
 9IT  C27  C15  C14  122.21  3.000
 9IT  H9   C16  C17  120.02  3.000
 9IT  H9   C16  C15  118.54  3.000
 9IT  C17  C16  C15  121.42  3.000
 9IT  C28  C17  C18  119.48  3.000
 9IT  C18  C17  C16  119.39  3.000
 9IT  C28  C17  C16  121.04  3.000
 9IT  H10  C18  C19  119.03  3.000
 9IT  H10  C18  C17  119.85  3.000
 9IT  C19  C18  C17  121.08  3.000
 9IT  C26  C19  C18  121.45  3.000
 9IT  C26  C19  C14  120.80  3.000
 9IT  C18  C19  C14  117.75  3.000
 9IT  H13  C1   H12  108.66  3.000
 9IT  H13  C1   H11  109.40  3.000
 9IT  H12  C1   H11  109.37  3.000
 9IT  H13  C1   O6   111.70  3.000
 9IT  H12  C1   O6   111.65  3.000
 9IT  H11  C1   O6   106.01  3.000
 9IT  C28  C20  C25  119.22  3.000
 9IT  C28  C20  C21  121.16  3.000
 9IT  C25  C20  C21  119.54  3.000
 9IT  H14  C21  C22  118.80  3.000
 9IT  H14  C21  C20  119.85  3.000
 9IT  C22  C21  C20  121.33  3.000
 9IT  C30  C22  C23  121.49  3.000
 9IT  C23  C22  C21  118.20  3.000
 9IT  C30  C22  C21  120.30  3.000
 9IT  H15  C23  C24  119.51  3.000
 9IT  H15  C23  C22  119.47  3.000
 9IT  C24  C23  C22  121.01  3.000
 9IT  H16  C24  C25  119.97  3.000
 9IT  H16  C24  C23  119.76  3.000
 9IT  C25  C24  C23  120.27  3.000
 9IT  H17  C25  C24  120.16  3.000
 9IT  H17  C25  C20  120.19  3.000
 9IT  C24  C25  C20  119.64  3.000
 9IT  H20  C26  H19  107.81  3.000
 9IT  H20  C26  H18  107.16  3.000
 9IT  H19  C26  H18  107.77  3.000
 9IT  H20  C26  C19  111.69  3.000
 9IT  H19  C26  C19  110.58  3.000
 9IT  H18  C26  C19  111.64  3.000
 9IT  H23  C27  H22  107.89  3.000
 9IT  H23  C27  H21  107.34  3.000
 9IT  H22  C27  H21  107.32  3.000
 9IT  H23  C27  C15  110.18  3.000
 9IT  H22  C27  C15  111.96  3.000
 9IT  H21  C27  C15  111.94  3.000
 9IT  O29  C28  C20  120.59  3.000
 9IT  O29  C28  C17  120.65  3.000
 9IT  C20  C28  C17  118.76  3.000
 9IT  H26  C30  H25  107.53  3.000
 9IT  H26  C30  H24  108.11  3.000
 9IT  H25  C30  H24  107.07  3.000
 9IT  H26  C30  C22  111.58  3.000
 9IT  H25  C30  C22  110.98  3.000
 9IT  H24  C30  C22  111.37  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
 9IT  CONST_01  C9   C10  N1   C2      0.00   0.0  0
 9IT  CONST_02  C9   C8   C3   C2      0.00   0.0  0
 9IT  CONST_03  C7   C8   C3   C2    180.00   0.0  0
 9IT  CONST_04  C5   C4   C3   C2    180.00   0.0  0
 9IT  CONST_05  C10  N1   C2   C3      0.00   0.0  0
 9IT  CONST_06  C10  C9   C8   C3      0.00   0.0  0
 9IT  CONST_07  C6   C7   C8   C3      0.00   0.0  0
 9IT  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 9IT  CONST_09  N1   C2   C3   C4    180.00   0.0  0
 9IT  CONST_10  C9   C8   C3   C4    180.00   0.0  0
 9IT  CONST_11  C7   C8   C3   C4      0.00   0.0  0
 9IT  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 9IT  CONST_13  C8   C3   C4   C5      0.00   0.0  0
 9IT  CONST_14  C8   C7   C6   C5      0.00   0.0  0
 9IT  CONST_15  C9   C8   C7   C6    180.00   0.0  0
 9IT  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 9IT  CONST_17  N1   C10  C9   C8      0.00   0.0  0
 9IT  CONST_18  N1   C2   C3   C8      0.00   0.0  0
 9IT  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 9IT  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 9IT  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 9IT  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 9IT  CONST_23  C19  C14  C15  C16     0.00   0.0  0
 9IT  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 9IT  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 9IT  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 9IT  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 9IT  CONST_28  C24  C25  C20  C21     0.00   0.0  0
 9IT  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 9IT  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 9IT  CONST_31  C10  N1   C2   O6    180.00   0.0  0
 9IT  CONST_32  C8   C3   C2   O6    180.00   0.0  0
 9IT  CONST_33  C4   C3   C2   O6      0.00   0.0  0
 9IT  CONST_34  C11  C10  N1   C2    180.00   0.0  0
 9IT  CONST_35  O4   C9   C8   C3    180.00   0.0  0
 9IT  CONST_36  O5   C5   C4   C3    180.00   0.0  0
 9IT  CONST_37  O4   C9   C8   C7      0.00   0.0  0
 9IT  CONST_38  O5   C5   C6   C7    180.00   0.0  0
 9IT  CONST_39  C11  C10  C9   C8    180.00   0.0  0
 9IT  CONST_40  O4   C9   C10  N1    180.00   0.0  0
 9IT  CONST_41  C16  C15  C14  O5    180.00   0.0  0
 9IT  CONST_42  C18  C19  C14  O5    180.00   0.0  0
 9IT  CONST_43  C28  C17  C16  C15   180.00   0.0  0
 9IT  CONST_44  C26  C19  C14  C15   180.00   0.0  0
 9IT  CONST_45  C27  C15  C16  C17   180.00   0.0  0
 9IT  CONST_46  C26  C19  C18  C17   180.00   0.0  0
 9IT  CONST_47  C27  C15  C14  C19   180.00   0.0  0
 9IT  CONST_48  C28  C17  C18  C19   180.00   0.0  0
 9IT  CONST_49  C30  C22  C21  C20   180.00   0.0  0
 9IT  CONST_50  C28  C20  C21  C22   180.00   0.0  0
 9IT  CONST_51  C30  C22  C23  C24   180.00   0.0  0
 9IT  CONST_52  C28  C20  C25  C24   180.00   0.0  0
 9IT  CONST_53  H1   C4   C3   C2      0.00   0.0  0
 9IT  CONST_54  H3   C7   C8   C3    180.00   0.0  0
 9IT  CONST_55  H2   C6   C5   C4    180.00   0.0  0
 9IT  CONST_56  H3   C7   C6   C5    180.00   0.0  0
 9IT  CONST_57  H1   C4   C5   C6    180.00   0.0  0
 9IT  CONST_58  H1   C4   C3   C8    180.00   0.0  0
 9IT  CONST_59  H2   C6   C7   C8    180.00   0.0  0
 9IT  CONST_60  H3   C7   C8   C9      0.00   0.0  0
 9IT  CONST_61  H9   C16  C15  C14   180.00   0.0  0
 9IT  CONST_62  H10  C18  C19  C14   180.00   0.0  0
 9IT  CONST_63  H10  C18  C17  C16   180.00   0.0  0
 9IT  CONST_64  H9   C16  C17  C18   180.00   0.0  0
 9IT  CONST_65  H16  C24  C25  C20   180.00   0.0  0
 9IT  CONST_66  H15  C23  C22  C21   180.00   0.0  0
 9IT  CONST_67  H17  C25  C20  C21   180.00   0.0  0
 9IT  CONST_68  H16  C24  C23  C22   180.00   0.0  0
 9IT  CONST_69  H14  C21  C22  C23   180.00   0.0  0
 9IT  CONST_70  H17  C25  C24  C23   180.00   0.0  0
 9IT  CONST_71  H15  C23  C24  C25   180.00   0.0  0
 9IT  CONST_72  H14  C21  C20  C25   180.00   0.0  0
 9IT  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IT  CONST_74  H4   N2   C11  C10     0.00   0.0  0
 9IT  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IT  CONST_76  H4   N2   C11  O1    180.00   0.0  0
 9IT  Var_01    C14  O5   C5   C4   -147.58  30.0  2
 9IT  Var_02    C15  C14  O5   C5     64.44  30.0  2
 9IT  Var_03    C19  C14  O5   C5   -117.74  30.0  2
 9IT  Var_04    C14  O5   C5   C6     33.08  30.0  2
 9IT  Var_05    C20  C28  C17  C16   -36.46  30.0  2
 9IT  Var_06    C21  C20  C28  C17   -33.53  30.0  2
 9IT  Var_07    C25  C20  C28  C17   149.95  30.0  2
 9IT  Var_08    C20  C28  C17  C18   146.88  30.0  2
 9IT  Var_09    C1   O6   C2   C3    178.31  30.0  2
 9IT  Var_10    N2   C11  C10  C9    178.89  30.0  2
 9IT  Var_11    O1   C11  C10  C9      0.04  30.0  2
 9IT  Var_12    N2   C11  C10  N1     -2.44  30.0  2
 9IT  Var_13    O1   C11  C10  N1    178.71  30.0  2
 9IT  Var_14    C1   O6   C2   N1     -1.11  30.0  2
 9IT  Var_15    O29  C28  C17  C16   143.81  30.0  2
 9IT  Var_16    O29  C28  C17  C18   -32.85  30.0  2
 9IT  Var_17    O29  C28  C20  C21   146.20  30.0  2
 9IT  Var_18    O29  C28  C20  C25   -30.33  30.0  2
 9IT  Var_19    H21  C27  C15  C14   -76.14  30.0  2
 9IT  Var_20    H22  C27  C15  C14    44.42  30.0  2
 9IT  Var_21    H23  C27  C15  C14   164.50  30.0  2
 9IT  Var_22    H18  C26  C19  C14    59.29  30.0  2
 9IT  Var_23    H19  C26  C19  C14   179.28  30.0  2
 9IT  Var_24    H20  C26  C19  C14   -60.66  30.0  2
 9IT  Var_25    H21  C27  C15  C16   104.46  30.0  2
 9IT  Var_26    H22  C27  C15  C16  -134.98  30.0  2
 9IT  Var_27    H23  C27  C15  C16   -14.90  30.0  2
 9IT  Var_28    H18  C26  C19  C18  -120.58  30.0  2
 9IT  Var_29    H19  C26  C19  C18    -0.60  30.0  2
 9IT  Var_30    H20  C26  C19  C18   119.46  30.0  2
 9IT  Var_31    H24  C30  C22  C21   -43.72  30.0  2
 9IT  Var_32    H25  C30  C22  C21    75.46  30.0  2
 9IT  Var_33    H26  C30  C22  C21  -164.63  30.0  2
 9IT  Var_34    H24  C30  C22  C23   137.23  30.0  2
 9IT  Var_35    H25  C30  C22  C23  -103.59  30.0  2
 9IT  Var_36    H26  C30  C22  C23    16.32  30.0  2
 9IT  Var_37    H11  C1   O6   C2   -179.93  30.0  3
 9IT  Var_38    H12  C1   O6   C2    -60.91  30.0  3
 9IT  Var_39    H13  C1   O6   C2     60.99  30.0  3
 9IT  Var_40    C13  C12  N2   C11   -75.90  30.0  1
 9IT  Var_41    O2   C13  C12  N2      0.09  30.0  2
 9IT  Var_42    O3   C13  C12  N2   -179.66  30.0  2
 9IT  Var_43    H5   C12  N2   C11   162.50  30.0  1
 9IT  Var_44    H6   C12  N2   C11    47.20  30.0  1
 9IT  Var_45    H4   N2   C12  C13    85.20  30.0  3
 9IT  Var_46    H5   C12  C13  O2    120.92  30.0  3
 9IT  Var_47    H6   C12  C13  O2   -123.27  30.0  3
 9IT  Var_48    H5   C12  C13  O3    -58.83  30.0  3
 9IT  Var_49    H6   C12  C13  O3     56.97  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
 9IT  plan-1  O5   0.020
 9IT  plan-1  C14  0.020
 9IT  plan-1  C15  0.020
 9IT  plan-1  C16  0.020
 9IT  plan-1  C17  0.020
 9IT  plan-1  C18  0.020
 9IT  plan-1  C19  0.020
 9IT  plan-1  C26  0.020
 9IT  plan-1  C27  0.020
 9IT  plan-1  C28  0.020
 9IT  plan-1  H9   0.020
 9IT  plan-1  H10  0.020
 9IT  plan-2  C20  0.020
 9IT  plan-2  C21  0.020
 9IT  plan-2  C22  0.020
 9IT  plan-2  C23  0.020
 9IT  plan-2  C24  0.020
 9IT  plan-2  C25  0.020
 9IT  plan-2  C28  0.020
 9IT  plan-2  C30  0.020
 9IT  plan-2  H14  0.020
 9IT  plan-2  H15  0.020
 9IT  plan-2  H16  0.020
 9IT  plan-2  H17  0.020
 9IT  plan-3  O6   0.020
 9IT  plan-3  C2   0.020
 9IT  plan-3  C3   0.020
 9IT  plan-3  C4   0.020
 9IT  plan-3  C5   0.020
 9IT  plan-3  C6   0.020
 9IT  plan-3  C7   0.020
 9IT  plan-3  C8   0.020
 9IT  plan-3  C9   0.020
 9IT  plan-3  C10  0.020
 9IT  plan-3  N1   0.020
 9IT  plan-3  C11  0.020
 9IT  plan-3  O4   0.020
 9IT  plan-3  O5   0.020
 9IT  plan-3  H1   0.020
 9IT  plan-3  H2   0.020
 9IT  plan-3  H3   0.020
 9IT  plan-4  C10  0.020
 9IT  plan-4  C11  0.020
 9IT  plan-4  O1   0.020
 9IT  plan-4  N2   0.020
 9IT  plan-4  C12  0.020
 9IT  plan-4  H4   0.020
 9IT  plan-5  C17  0.020
 9IT  plan-5  C20  0.020
 9IT  plan-5  C28  0.020
 9IT  plan-5  O29  0.020
 9IT  plan-6  C12  0.020
 9IT  plan-6  C13  0.020
 9IT  plan-6  O2   0.020
 9IT  plan-6  O3   0.020

