# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 10:21:58 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]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(Oc3ccc(Cc4ccccc4)cc3)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
 9GC  9GC  "2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  56  34  .  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_9GC
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
 9GC  C1   C  CH3   0  -0.414  -13.4499  -32.2527  -0.4793
 9GC  C2   C  CR6   0   0.464  -11.6164  -33.6983  -0.1420
 9GC  C3   C  CR66  0  -0.040  -10.3936  -33.9652   0.5549
 9GC  C4   C  CR16  0  -0.399   -9.8839  -33.0984   1.5362
 9GC  C6   C  CR16  0  -0.301   -8.0601  -34.6379   1.8957
 9GC  C7   C  CR16  0  -0.301   -8.5497  -35.4804   0.9381
 9GC  C8   C  CR66  0   0.117   -9.7294  -35.1636   0.2298
 9GC  C9   C  CR6   0   0.291  -10.2885  -36.0042  -0.7810
 9GC  C12  C  CH2   0  -0.406  -12.1930  -38.0418  -4.1832
 9GC  C13  C  C     0   0.525  -13.0446  -39.1444  -3.5852
 9GC  C14  C  CR6   0   0.282   -8.8009  -31.5637   3.6268
 9GC  C15  C  CR16  0  -0.288   -8.3761  -30.3121   3.2087
 9GC  C16  C  CR16  0  -0.282   -8.9976  -29.1809   3.7143
 9GC  C17  C  CR6   0   0.134  -10.0454  -29.2818   4.6270
 9GC  C18  C  CR16  0  -0.326  -10.4552  -30.5505   5.0245
 9GC  C20  C  CR6   0   0.129  -11.1771  -27.0903   4.1221
 9GC  C21  C  CR16  0  -0.287  -12.1609  -27.4815   3.2143
 9GC  C22  C  CR16  0  -0.238  -12.6057  -26.6102   2.2319
 9GC  C24  C  CR16  0  -0.238  -11.0894  -24.9316   3.0343
 9GC  C25  C  CR16  0  -0.321  -10.6468  -25.8088   4.0183
 9GC  O6   O  O2    0  -0.466  -12.2279  -32.5567   0.1754
 9GC  C5   C  CR6   0   0.389   -8.7281  -33.4362   2.1986
 9GC  C10  C  CR6   0  -0.038  -11.4755  -35.6395  -1.3631
 9GC  N1   N  N     0  -0.471  -12.1208  -34.4965  -1.0161
 9GC  O1   O  O     0  -0.476  -13.4447  -36.3849  -2.4461
 9GC  N2   N  NH1   0  -0.646  -11.5180  -37.2157  -3.2264
 9GC  O2   O  O     0  -0.438  -13.9726  -39.6452  -4.1666
 9GC  O3   O  OH1   0  -0.582  -12.6241  -39.5299  -2.3905
 9GC  O4   O  OH1   0  -0.633   -9.7025  -37.1733  -1.1187
 9GC  O5   O  O2    0  -0.506   -8.1480  -32.6820   3.1606
 9GC  C19  C  CR16  0  -0.279   -9.8399  -31.6935   4.5328
 9GC  C27  C  CH2   0  -0.575  -10.7024  -28.0452   5.1872
 9GC  C23  C  CR16  0  -0.270  -12.0701  -25.3300   2.1382
 9GC  H1   H  HCH3  0   0.248  -13.7691  -31.2923  -0.0835
 9GC  H2   H  HCH3  0   0.230  -13.3204  -32.1746  -1.5596
 9GC  H3   H  HCH3  0   0.230  -14.2151  -33.0022  -0.2722
 9GC  H4   H  HCR6  0   0.288  -10.4067  -32.1804   1.7643
 9GC  H5   H  HCR6  0   0.284   -7.1568  -34.8936   2.4345
 9GC  H6   H  HCR6  0   0.265   -8.0134  -36.4014   0.7529
 9GC  H7   H  HCH2  0   0.303  -11.4374  -38.5185  -4.8111
 9GC  H8   H  HCH2  0   0.282  -12.8284  -37.4552  -4.8478
 9GC  H9   H  HCR6  0   0.270   -7.5624  -30.2221   2.5000
 9GC  H10  H  HCR6  0   0.256   -8.6612  -28.2045   3.3861
 9GC  H11  H  HCR6  0   0.258  -11.2681  -30.6532   5.7333
 9GC  H12  H  HCR6  0   0.247  -12.5821  -28.4784   3.2785
 9GC  H13  H  HCR6  0   0.252  -13.3726  -26.9291   1.5376
 9GC  H14  H  HCR6  0   0.252  -10.6646  -23.9379   2.9698
 9GC  H15  H  HCR6  0   0.248   -9.8801  -25.4901   4.7150
 9GC  H16  H  HNH1  0   0.413  -10.5239  -37.3180  -3.1130
 9GC  H17  H  HOH1  0   0.481  -13.1828  -40.2505  -2.0609
 9GC  H18  H  HOH1  0   0.487   -8.7419  -37.1283  -1.0486
 9GC  H19  H  HCR6  0   0.275  -10.1671  -32.6744   4.8550
 9GC  H20  H  HCH2  0   0.268   -9.9999  -27.5288   5.8468
 9GC  H21  H  HCH2  0   0.267  -11.5460  -28.3437   5.8143
 9GC  H22  H  HCR6  0   0.252  -12.4173  -24.6497   1.3711
 9GC  C11  C  C     0   0.538  -12.2269  -36.4510  -2.3767

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
 9GC  O2   C13  double    1.204  0.020  1.204
 9GC  C13  C12  single    1.516  0.020  1.516
 9GC  C13  O3   single    1.324  0.020  1.324
 9GC  C12  N2   single    1.433  0.020  1.433
 9GC  N2   C11  single    1.345  0.020  1.345
 9GC  C11  O1   double    1.222  0.020  1.222
 9GC  C11  C10  single    1.500  0.020  1.500
 9GC  C10  N1   aromatic  1.358  0.020  1.358
 9GC  C10  C9   aromatic  1.371  0.020  1.371
 9GC  O4   C9   single    1.351  0.020  1.351
 9GC  N1   C2   aromatic  1.287  0.020  1.287
 9GC  C9   C8   aromatic  1.429  0.020  1.429
 9GC  C2   O6   single    1.333  0.020  1.333
 9GC  C2   C3   aromatic  1.433  0.020  1.433
 9GC  C1   O6   single    1.419  0.020  1.419
 9GC  C8   C3   aromatic  1.408  0.020  1.408
 9GC  C8   C7   aromatic  1.412  0.020  1.412
 9GC  C3   C4   aromatic  1.405  0.020  1.405
 9GC  C7   C6   aromatic  1.366  0.020  1.366
 9GC  C4   C5   aromatic  1.374  0.020  1.374
 9GC  C6   C5   aromatic  1.408  0.020  1.408
 9GC  C5   O5   single    1.353  0.020  1.353
 9GC  C15  C16  aromatic  1.386  0.020  1.386
 9GC  C15  C14  aromatic  1.386  0.020  1.386
 9GC  C23  C22  aromatic  1.391  0.020  1.391
 9GC  C23  C24  aromatic  1.387  0.020  1.387
 9GC  O5   C14  single    1.376  0.020  1.376
 9GC  C22  C21  aromatic  1.386  0.020  1.386
 9GC  C16  C17  aromatic  1.393  0.020  1.393
 9GC  C14  C19  aromatic  1.385  0.020  1.385
 9GC  C24  C25  aromatic  1.390  0.020  1.390
 9GC  C21  C20  aromatic  1.395  0.020  1.395
 9GC  C25  C20  aromatic  1.391  0.020  1.391
 9GC  C20  C27  single    1.507  0.020  1.507
 9GC  C17  C27  single    1.508  0.020  1.508
 9GC  C17  C18  aromatic  1.391  0.020  1.391
 9GC  C19  C18  aromatic  1.388  0.020  1.388
 9GC  C1   H1   single    0.970  0.020  1.090
 9GC  C1   H2   single    0.970  0.020  1.090
 9GC  C1   H3   single    0.970  0.020  1.090
 9GC  C4   H4   single    0.930  0.020  1.080
 9GC  C6   H5   single    0.930  0.020  1.080
 9GC  C7   H6   single    0.930  0.020  1.080
 9GC  C12  H7   single    0.970  0.020  1.090
 9GC  C12  H8   single    0.970  0.020  1.090
 9GC  C15  H9   single    0.930  0.020  1.080
 9GC  C16  H10  single    0.930  0.020  1.080
 9GC  C18  H11  single    0.930  0.020  1.080
 9GC  C21  H12  single    0.930  0.020  1.080
 9GC  C22  H13  single    0.930  0.020  1.080
 9GC  C24  H14  single    0.930  0.020  1.080
 9GC  C25  H15  single    0.930  0.020  1.080
 9GC  N2   H16  single    0.860  0.020  1.020
 9GC  O3   H17  single    0.850  0.020  0.980
 9GC  O4   H18  single    0.850  0.020  0.980
 9GC  C19  H19  single    0.930  0.020  1.080
 9GC  C27  H20  single    0.970  0.020  1.090
 9GC  C27  H21  single    0.970  0.020  1.090
 9GC  C23  H22  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
 9GC  H3   C1   H2   108.69  3.000
 9GC  H3   C1   H1   109.39  3.000
 9GC  H2   C1   H1   109.41  3.000
 9GC  H3   C1   O6   111.67  3.000
 9GC  H2   C1   O6   111.71  3.000
 9GC  H1   C1   O6   105.92  3.000
 9GC  N1   C2   O6   120.87  3.000
 9GC  O6   C2   C3   115.80  3.000
 9GC  N1   C2   C3   123.33  3.000
 9GC  C8   C3   C4   121.01  3.000
 9GC  C4   C3   C2   122.31  3.000
 9GC  C8   C3   C2   116.67  3.000
 9GC  H4   C4   C5   120.93  3.000
 9GC  H4   C4   C3   119.73  3.000
 9GC  C5   C4   C3   119.34  3.000
 9GC  H5   C6   C5   119.37  3.000
 9GC  H5   C6   C7   120.15  3.000
 9GC  C5   C6   C7   120.47  3.000
 9GC  H6   C7   C8   121.29  3.000
 9GC  H6   C7   C6   117.86  3.000
 9GC  C8   C7   C6   120.84  3.000
 9GC  C9   C8   C7   123.36  3.000
 9GC  C7   C8   C3   117.98  3.000
 9GC  C9   C8   C3   118.65  3.000
 9GC  O4   C9   C10  119.97  3.000
 9GC  O4   C9   C8   121.09  3.000
 9GC  C10  C9   C8   118.86  3.000
 9GC  H8   C12  H7   106.71  3.000
 9GC  H8   C12  N2   111.79  3.000
 9GC  H7   C12  N2   108.04  3.000
 9GC  H8   C12  C13  107.72  3.000
 9GC  H7   C12  C13  107.34  3.000
 9GC  N2   C12  C13  114.87  3.000
 9GC  O3   C13  O2   124.01  3.000
 9GC  O3   C13  C12  112.91  3.000
 9GC  O2   C13  C12  123.02  3.000
 9GC  C19  C14  O5   120.09  3.000
 9GC  C19  C14  C15  120.79  3.000
 9GC  O5   C14  C15  119.08  3.000
 9GC  H9   C15  C16  120.52  3.000
 9GC  H9   C15  C14  120.18  3.000
 9GC  C16  C15  C14  119.30  3.000
 9GC  H10  C16  C17  119.82  3.000
 9GC  H10  C16  C15  119.06  3.000
 9GC  C17  C16  C15  121.13  3.000
 9GC  C27  C17  C18  120.88  3.000
 9GC  C18  C17  C16  118.35  3.000
 9GC  C27  C17  C16  120.76  3.000
 9GC  H11  C18  C19  119.10  3.000
 9GC  H11  C18  C17  119.63  3.000
 9GC  C19  C18  C17  121.27  3.000
 9GC  C27  C20  C25  121.10  3.000
 9GC  C27  C20  C21  120.30  3.000
 9GC  C25  C20  C21  118.61  3.000
 9GC  H12  C21  C22  119.68  3.000
 9GC  H12  C21  C20  119.57  3.000
 9GC  C22  C21  C20  120.75  3.000
 9GC  H13  C22  C23  120.05  3.000
 9GC  H13  C22  C21  119.78  3.000
 9GC  C23  C22  C21  120.18  3.000
 9GC  H14  C24  C23  120.17  3.000
 9GC  H14  C24  C25  119.75  3.000
 9GC  C23  C24  C25  120.07  3.000
 9GC  H15  C25  C24  119.64  3.000
 9GC  H15  C25  C20  119.51  3.000
 9GC  C24  C25  C20  120.85  3.000
 9GC  C2   O6   C1   117.94  3.000
 9GC  O5   C5   C6   115.17  3.000
 9GC  O5   C5   C4   124.48  3.000
 9GC  C6   C5   C4   120.34  3.000
 9GC  N1   C10  C11  112.96  3.000
 9GC  N1   C10  C9   121.78  3.000
 9GC  C11  C10  C9   125.20  3.000
 9GC  C10  N1   C2   120.64  3.000
 9GC  H16  N2   C12  118.83  3.000
 9GC  H16  N2   C11  120.50  3.000
 9GC  C12  N2   C11  120.08  3.000
 9GC  H17  O3   C13  109.89  3.000
 9GC  H18  O4   C9   111.94  3.000
 9GC  C5   O5   C14  119.37  3.000
 9GC  H19  C19  C18  120.43  3.000
 9GC  H19  C19  C14  120.41  3.000
 9GC  C18  C19  C14  119.16  3.000
 9GC  H21  C27  H20  106.20  3.000
 9GC  H21  C27  C20  109.60  3.000
 9GC  H20  C27  C20  109.24  3.000
 9GC  H21  C27  C17  108.99  3.000
 9GC  H20  C27  C17  109.36  3.000
 9GC  C20  C27  C17  113.22  3.000
 9GC  H22  C23  C24  120.27  3.000
 9GC  H22  C23  C22  120.18  3.000
 9GC  C24  C23  C22  119.54  3.000
 9GC  N2   C11  O1   121.35  3.000
 9GC  O1   C11  C10  120.55  3.000
 9GC  N2   C11  C10  118.06  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
 9GC  CONST_01  C9   C10  N1   C2      0.00   0.0  0
 9GC  CONST_02  C9   C8   C3   C2      0.00   0.0  0
 9GC  CONST_03  C7   C8   C3   C2    180.00   0.0  0
 9GC  CONST_04  C5   C4   C3   C2    180.00   0.0  0
 9GC  CONST_05  C10  N1   C2   C3      0.00   0.0  0
 9GC  CONST_06  C10  C9   C8   C3      0.00   0.0  0
 9GC  CONST_07  C6   C7   C8   C3      0.00   0.0  0
 9GC  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 9GC  CONST_09  N1   C2   C3   C4    180.00   0.0  0
 9GC  CONST_10  C9   C8   C3   C4    180.00   0.0  0
 9GC  CONST_11  C7   C8   C3   C4      0.00   0.0  0
 9GC  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 9GC  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 9GC  CONST_14  C10  C9   C8   C7    180.00   0.0  0
 9GC  CONST_15  N1   C10  C9   C8      0.00   0.0  0
 9GC  CONST_16  N1   C2   C3   C8      0.00   0.0  0
 9GC  CONST_17  C5   C4   C3   C8      0.00   0.0  0
 9GC  CONST_18  C5   C6   C7   C8      0.00   0.0  0
 9GC  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 9GC  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 9GC  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 9GC  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 9GC  CONST_23  C19  C14  C15  C16     0.00   0.0  0
 9GC  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 9GC  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 9GC  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 9GC  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 9GC  CONST_28  C24  C25  C20  C21     0.00   0.0  0
 9GC  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 9GC  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 9GC  CONST_31  C11  C10  N1   C2    180.00   0.0  0
 9GC  CONST_32  O4   C9   C8   C3    180.00   0.0  0
 9GC  CONST_33  O5   C5   C4   C3    180.00   0.0  0
 9GC  CONST_34  O6   C2   C3   C4      0.00   0.0  0
 9GC  CONST_35  O4   C9   C8   C7      0.00   0.0  0
 9GC  CONST_36  O5   C5   C6   C7    180.00   0.0  0
 9GC  CONST_37  C11  C10  C9   C8    180.00   0.0  0
 9GC  CONST_38  O6   C2   C3   C8    180.00   0.0  0
 9GC  CONST_39  C27  C17  C16  C15   180.00   0.0  0
 9GC  CONST_40  O5   C14  C15  C16   180.00   0.0  0
 9GC  CONST_41  O5   C14  C19  C18   180.00   0.0  0
 9GC  CONST_42  C27  C20  C21  C22   180.00   0.0  0
 9GC  CONST_43  C27  C20  C25  C24   180.00   0.0  0
 9GC  CONST_44  C10  N1   C2   O6    180.00   0.0  0
 9GC  CONST_45  O4   C9   C10  N1    180.00   0.0  0
 9GC  CONST_46  C27  C17  C18  C19   180.00   0.0  0
 9GC  CONST_47  H4   C4   C3   C2      0.00   0.0  0
 9GC  CONST_48  H6   C7   C8   C3    180.00   0.0  0
 9GC  CONST_49  H5   C6   C5   C4    180.00   0.0  0
 9GC  CONST_50  H4   C4   C5   C6    180.00   0.0  0
 9GC  CONST_51  H4   C4   C3   C8    180.00   0.0  0
 9GC  CONST_52  H5   C6   C7   C8    180.00   0.0  0
 9GC  CONST_53  H6   C7   C8   C9      0.00   0.0  0
 9GC  CONST_54  H10  C16  C15  C14   180.00   0.0  0
 9GC  CONST_55  H11  C18  C19  C14   180.00   0.0  0
 9GC  CONST_56  H19  C19  C14  C15   180.00   0.0  0
 9GC  CONST_57  H11  C18  C17  C16   180.00   0.0  0
 9GC  CONST_58  H9   C15  C16  C17   180.00   0.0  0
 9GC  CONST_59  H19  C19  C18  C17   180.00   0.0  0
 9GC  CONST_60  H10  C16  C17  C18   180.00   0.0  0
 9GC  CONST_61  H13  C22  C21  C20   180.00   0.0  0
 9GC  CONST_62  H14  C24  C25  C20   180.00   0.0  0
 9GC  CONST_63  H22  C23  C22  C21   180.00   0.0  0
 9GC  CONST_64  H15  C25  C20  C21   180.00   0.0  0
 9GC  CONST_65  H14  C24  C23  C22   180.00   0.0  0
 9GC  CONST_66  H13  C22  C23  C24   180.00   0.0  0
 9GC  CONST_67  H22  C23  C24  C25   180.00   0.0  0
 9GC  CONST_68  H12  C21  C20  C25   180.00   0.0  0
 9GC  CONST_69  H6   C7   C6   C5    180.00   0.0  0
 9GC  CONST_70  H9   C15  C14  C19   180.00   0.0  0
 9GC  CONST_71  H12  C21  C22  C23   180.00   0.0  0
 9GC  CONST_72  H15  C25  C24  C23   180.00   0.0  0
 9GC  CONST_73  C10  C11  N2   C12   180.00   0.0  0
 9GC  CONST_74  H16  N2   C11  C10     0.00   0.0  0
 9GC  CONST_75  O1   C11  N2   C12     0.00   0.0  0
 9GC  CONST_76  H16  N2   C11  O1    180.00   0.0  0
 9GC  CONST_77  H17  O3   C13  C12   180.00   0.0  0
 9GC  CONST_78  H17  O3   C13  O2      0.00   0.0  0
 9GC  Var_01    C14  O5   C5   C4      6.95  30.0  2
 9GC  Var_02    C14  O5   C5   C6   -173.05  30.0  2
 9GC  Var_03    C5   O5   C14  C15  -103.81  30.0  2
 9GC  Var_04    C20  C27  C17  C16    53.15  30.0  2
 9GC  Var_05    C21  C20  C27  C17    62.75  30.0  2
 9GC  Var_06    C25  C20  C27  C17  -117.06  30.0  2
 9GC  Var_07    C20  C27  C17  C18  -127.91  30.0  2
 9GC  Var_08    C19  C14  O5   C5     78.16  30.0  2
 9GC  Var_09    N1   C2   O6   C1      0.06  30.0  2
 9GC  Var_10    C3   C2   O6   C1   -179.44  30.0  2
 9GC  Var_11    N2   C11  C10  C9    -32.17  30.0  2
 9GC  Var_12    O1   C11  C10  C9    149.82  30.0  2
 9GC  Var_13    N2   C11  C10  N1    150.49  30.0  2
 9GC  Var_14    O1   C11  C10  N1    -27.52  30.0  2
 9GC  Var_15    H20  C27  C17  C16   -68.90  30.0  2
 9GC  Var_16    H21  C27  C17  C16   175.40  30.0  2
 9GC  Var_17    H20  C27  C17  C18   110.04  30.0  2
 9GC  Var_18    H21  C27  C17  C18    -5.65  30.0  2
 9GC  Var_19    H20  C27  C20  C21  -175.13  30.0  2
 9GC  Var_20    H21  C27  C20  C21   -59.16  30.0  2
 9GC  Var_21    H20  C27  C20  C25     5.05  30.0  2
 9GC  Var_22    H21  C27  C20  C25   121.02  30.0  2
 9GC  Var_23    H1   C1   O6   C2   -179.70  30.0  3
 9GC  Var_24    H2   C1   O6   C2    -60.66  30.0  3
 9GC  Var_25    H3   C1   O6   C2     61.31  30.0  3
 9GC  Var_26    C13  C12  N2   C11   -64.14  30.0  1
 9GC  Var_27    O2   C13  C12  N2    156.19  30.0  2
 9GC  Var_28    O3   C13  C12  N2    -26.50  30.0  2
 9GC  Var_29    H7   C12  N2   C11   176.11  30.0  1
 9GC  Var_30    H8   C12  N2   C11    58.99  30.0  1
 9GC  Var_31    H16  N2   C12  C13   107.12  30.0  3
 9GC  Var_32    H7   C12  C13  O2    -83.66  30.0  3
 9GC  Var_33    H8   C12  C13  O2     30.91  30.0  3
 9GC  Var_34    H7   C12  C13  O3     93.65  30.0  3
 9GC  Var_35    H8   C12  C13  O3   -151.78  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
 9GC  plan-1  C14  0.020
 9GC  plan-1  C15  0.020
 9GC  plan-1  C16  0.020
 9GC  plan-1  C17  0.020
 9GC  plan-1  C18  0.020
 9GC  plan-1  O5   0.020
 9GC  plan-1  C19  0.020
 9GC  plan-1  C27  0.020
 9GC  plan-1  H9   0.020
 9GC  plan-1  H10  0.020
 9GC  plan-1  H11  0.020
 9GC  plan-1  H19  0.020
 9GC  plan-2  C20  0.020
 9GC  plan-2  C21  0.020
 9GC  plan-2  C22  0.020
 9GC  plan-2  C24  0.020
 9GC  plan-2  C25  0.020
 9GC  plan-2  C27  0.020
 9GC  plan-2  C23  0.020
 9GC  plan-2  H12  0.020
 9GC  plan-2  H13  0.020
 9GC  plan-2  H14  0.020
 9GC  plan-2  H15  0.020
 9GC  plan-2  H22  0.020
 9GC  plan-3  C2   0.020
 9GC  plan-3  C3   0.020
 9GC  plan-3  C4   0.020
 9GC  plan-3  C6   0.020
 9GC  plan-3  C7   0.020
 9GC  plan-3  C8   0.020
 9GC  plan-3  C9   0.020
 9GC  plan-3  O6   0.020
 9GC  plan-3  C5   0.020
 9GC  plan-3  C10  0.020
 9GC  plan-3  N1   0.020
 9GC  plan-3  O4   0.020
 9GC  plan-3  O5   0.020
 9GC  plan-3  H4   0.020
 9GC  plan-3  H5   0.020
 9GC  plan-3  H6   0.020
 9GC  plan-3  C11  0.020
 9GC  plan-4  C12  0.020
 9GC  plan-4  C10  0.020
 9GC  plan-4  O1   0.020
 9GC  plan-4  N2   0.020
 9GC  plan-4  H16  0.020
 9GC  plan-4  C11  0.020
 9GC  plan-5  C12  0.020
 9GC  plan-5  C13  0.020
 9GC  plan-5  O2   0.020
 9GC  plan-5  O3   0.020
 9GC  plan-5  H17  0.020

