# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 19:48:20 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(C)cc(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
 9IQ  9IQ  "2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  70  40  .  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_9IQ
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
 9IQ  O6   O  O2    0  -0.474  -15.4683  -35.4993  -0.0469
 9IQ  C2   C  CR6   0   0.480  -14.1530  -35.7147  -0.0874
 9IQ  C3   C  CR66  0  -0.053  -13.3292  -34.5831   0.2282
 9IQ  C4   C  CR16  0  -0.394  -13.8587  -33.3446   0.6102
 9IQ  C5   C  CR6   0   0.406  -13.0105  -32.3088   0.9258
 9IQ  C6   C  CR16  0  -0.307  -11.6180  -32.4877   0.8701
 9IQ  C7   C  CR16  0  -0.305  -11.0976  -33.7004   0.5006
 9IQ  C8   C  CR66  0   0.127  -11.9353  -34.7798   0.1615
 9IQ  C9   C  CR6   0   0.312  -11.4392  -36.0631  -0.2273
 9IQ  C10  C  CR6   0  -0.055  -12.3333  -37.0731  -0.4816
 9IQ  N1   N  N     0  -0.469  -13.6738  -36.8652  -0.3982
 9IQ  C11  C  C     0   0.557  -11.9855  -38.4864  -0.8468
 9IQ  O1   O  O     0  -0.481  -12.8453  -39.3557  -0.8471
 9IQ  N2   N  NH1   0  -0.668  -10.7147  -38.7726  -1.1815
 9IQ  C12  C  CH2   0  -0.403  -10.3498  -40.1145  -1.5233
 9IQ  C13  C  C     0   0.527  -11.0171  -40.6612  -2.7684
 9IQ  O2   O  O     0  -0.440  -11.1889  -41.8386  -2.9554
 9IQ  O3   O  OH1   0  -0.582  -11.3294  -39.7196  -3.6455
 9IQ  O4   O  OH1   0  -0.640  -10.1109  -36.2916  -0.2911
 9IQ  O5   O  O2    0  -0.496  -13.5853  -31.1338   1.2835
 9IQ  C14  C  CR6   0   0.222  -12.8006  -30.1145   1.7646
 9IQ  C15  C  CR6   0   0.065  -12.4414  -29.0964   0.8830
 9IQ  C16  C  CR16  0  -0.357  -11.6775  -28.0531   1.3855
 9IQ  C17  C  CR6   0  -0.002  -11.3060  -28.0142   2.7271
 9IQ  C18  C  CR16  0  -0.358  -11.6916  -29.0475   3.5760
 9IQ  C19  C  CR6   0   0.085  -12.4377  -30.1228   3.1085
 9IQ  C1   C  CH2   0  -0.190  -16.3561  -36.5810  -0.3383
 9IQ  C20  C  CR6   0   0.002  -10.5774  -26.4213   4.6020
 9IQ  C21  C  CR16  0  -0.355  -11.8146  -26.4099   5.2417
 9IQ  C22  C  CR6   0   0.134  -11.9436  -25.8968   6.5284
 9IQ  C23  C  CR16  0  -0.338  -10.8058  -25.4085   7.1629
 9IQ  C24  C  CR6   0   0.130   -9.5559  -25.4095   6.5458
 9IQ  C25  C  CR16  0  -0.350   -9.4576  -25.9074   5.2532
 9IQ  C26  C  CH3   0  -0.729  -12.8401  -31.2454   4.0179
 9IQ  C27  C  CH3   0  -0.720  -12.8685  -29.1374  -0.5538
 9IQ  C28  C  C     0   0.357  -10.4367  -26.9033   3.2018
 9IQ  O29  O  O     0  -0.386   -9.6214  -26.4029   2.4525
 9IQ  C29  C  CH3   0  -0.689  -16.5472  -37.5111   0.8406
 9IQ  C30  C  CH3   0  -0.721   -8.3463  -24.8960   7.2713
 9IQ  C31  C  CH3   0  -0.721  -13.2731  -25.8908   7.2256
 9IQ  H1   H  HCR6  0   0.276  -14.9285  -33.1960   0.6670
 9IQ  H2   H  HCR6  0   0.300  -10.9437  -31.6807   1.1246
 9IQ  H3   H  HCR6  0   0.265  -10.0199  -33.7984   0.4926
 9IQ  H4   H  HNH1  0   0.418  -10.0140  -38.0509  -1.2045
 9IQ  H5   H  HCH2  0   0.278  -10.5497  -40.8127  -0.7087
 9IQ  H6   H  HCH2  0   0.300   -9.2718  -40.1345  -1.6970
 9IQ  H7   H  HOH1  0   0.480  -11.7279  -40.1230  -4.4317
 9IQ  H8   H  HOH1  0   0.491   -9.6167  -35.4956  -0.5194
 9IQ  H9   H  HCR6  0   0.260  -11.3788  -27.2520   0.7208
 9IQ  H10  H  HCR6  0   0.269  -11.3927  -29.0370   4.6168
 9IQ  H11  H  HCH2  0   0.244  -17.2979  -36.0980  -0.5963
 9IQ  H12  H  HCH2  0   0.229  -16.0062  -37.1276  -1.2156
 9IQ  H13  H  HCR6  0   0.261  -12.6955  -26.7782   4.7298
 9IQ  H14  H  HCR6  0   0.246  -10.8949  -25.0081   8.1677
 9IQ  H15  H  HCR6  0   0.252   -8.4977  -25.9080   4.7510
 9IQ  H16  H  HCH3  0   0.252  -12.3368  -32.1782   3.7558
 9IQ  H17  H  HCH3  0   0.258  -12.5811  -31.0141   5.0494
 9IQ  H18  H  HCH3  0   0.254  -13.9129  -31.4351   3.9746
 9IQ  H19  H  HCH3  0   0.250  -12.4715  -30.0140  -1.0690
 9IQ  H20  H  HCH3  0   0.253  -13.9542  -29.1724  -0.6492
 9IQ  H21  H  HCH3  0   0.254  -12.5145  -28.2552  -1.0837
 9IQ  H22  H  HCH3  0   0.237  -17.3030  -38.2559   0.5893
 9IQ  H23  H  HCH3  0   0.236  -15.6302  -38.0397   1.0962
 9IQ  H24  H  HCH3  0   0.232  -16.8955  -36.9686   1.7197
 9IQ  H25  H  HCH3  0   0.249   -7.9601  -25.6457   7.9646
 9IQ  H26  H  HCH3  0   0.246   -7.5425  -24.6452   6.5804
 9IQ  H27  H  HCH3  0   0.245   -8.5810  -24.0071   7.8567
 9IQ  H28  H  HCH3  0   0.250  -13.3522  -26.7306   7.9187
 9IQ  H29  H  HCH3  0   0.246  -13.4156  -24.9798   7.8066
 9IQ  H30  H  HCH3  0   0.246  -14.0964  -25.9745   6.5177

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
 9IQ  O2   C13  double    1.204  0.020  1.204
 9IQ  O3   C13  single    1.324  0.020  1.324
 9IQ  C13  C12  single    1.515  0.020  1.515
 9IQ  C12  N2   single    1.432  0.020  1.432
 9IQ  N2   C11  single    1.345  0.020  1.345
 9IQ  C11  O1   double    1.223  0.020  1.223
 9IQ  C11  C10  single    1.501  0.020  1.501
 9IQ  C10  N1   aromatic  1.359  0.020  1.359
 9IQ  C10  C9   aromatic  1.373  0.020  1.373
 9IQ  N1   C2   aromatic  1.284  0.020  1.284
 9IQ  O4   C9   single    1.349  0.020  1.349
 9IQ  C9   C8   aromatic  1.430  0.020  1.430
 9IQ  C2   O6   single    1.333  0.020  1.333
 9IQ  C2   C3   aromatic  1.435  0.020  1.435
 9IQ  O6   C1   single    1.429  0.020  1.429
 9IQ  C1   C29  single    1.514  0.020  1.514
 9IQ  C8   C3   aromatic  1.409  0.020  1.409
 9IQ  C8   C7   aromatic  1.408  0.020  1.408
 9IQ  C3   C4   aromatic  1.400  0.020  1.400
 9IQ  C27  C15  single    1.499  0.020  1.499
 9IQ  C7   C6   aromatic  1.370  0.020  1.370
 9IQ  C4   C5   aromatic  1.375  0.020  1.375
 9IQ  C5   C6   aromatic  1.405  0.020  1.405
 9IQ  C5   O5   single    1.356  0.020  1.356
 9IQ  C15  C16  aromatic  1.387  0.020  1.387
 9IQ  C15  C14  aromatic  1.394  0.020  1.394
 9IQ  C16  C17  aromatic  1.393  0.020  1.393
 9IQ  O5   C14  single    1.373  0.020  1.373
 9IQ  C14  C19  aromatic  1.392  0.020  1.392
 9IQ  C31  C22  single    1.501  0.020  1.501
 9IQ  C21  C22  aromatic  1.391  0.020  1.391
 9IQ  C21  C20  aromatic  1.393  0.020  1.393
 9IQ  C17  C28  single    1.488  0.020  1.488
 9IQ  C17  C18  aromatic  1.392  0.020  1.392
 9IQ  C22  C23  aromatic  1.391  0.020  1.391
 9IQ  C28  O29  double    1.215  0.020  1.215
 9IQ  C28  C20  single    1.488  0.020  1.488
 9IQ  C19  C18  aromatic  1.390  0.020  1.390
 9IQ  C19  C26  single    1.500  0.020  1.500
 9IQ  C20  C25  aromatic  1.394  0.020  1.394
 9IQ  C23  C24  aromatic  1.394  0.020  1.394
 9IQ  C25  C24  aromatic  1.389  0.020  1.389
 9IQ  C24  C30  single    1.501  0.020  1.501
 9IQ  C4   H1   single    0.930  0.020  1.080
 9IQ  C6   H2   single    0.930  0.020  1.080
 9IQ  C7   H3   single    0.930  0.020  1.080
 9IQ  N2   H4   single    0.860  0.020  1.020
 9IQ  C12  H5   single    0.970  0.020  1.090
 9IQ  C12  H6   single    0.970  0.020  1.090
 9IQ  O3   H7   single    0.850  0.020  0.980
 9IQ  O4   H8   single    0.850  0.020  0.980
 9IQ  C16  H9   single    0.930  0.020  1.080
 9IQ  C18  H10  single    0.930  0.020  1.080
 9IQ  C1   H11  single    0.970  0.020  1.090
 9IQ  C1   H12  single    0.970  0.020  1.090
 9IQ  C21  H13  single    0.930  0.020  1.080
 9IQ  C23  H14  single    0.930  0.020  1.080
 9IQ  C25  H15  single    0.930  0.020  1.080
 9IQ  C26  H16  single    0.970  0.020  1.090
 9IQ  C26  H17  single    0.970  0.020  1.090
 9IQ  C26  H18  single    0.970  0.020  1.090
 9IQ  C27  H19  single    0.970  0.020  1.090
 9IQ  C27  H20  single    0.970  0.020  1.090
 9IQ  C27  H21  single    0.970  0.020  1.090
 9IQ  C29  H22  single    0.970  0.020  1.090
 9IQ  C29  H23  single    0.970  0.020  1.090
 9IQ  C29  H24  single    0.970  0.020  1.090
 9IQ  C30  H25  single    0.970  0.020  1.090
 9IQ  C30  H26  single    0.970  0.020  1.090
 9IQ  C30  H27  single    0.970  0.020  1.090
 9IQ  C31  H28  single    0.970  0.020  1.090
 9IQ  C31  H29  single    0.970  0.020  1.090
 9IQ  C31  H30  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
 9IQ  C1   O6   C2   118.96  3.000
 9IQ  N1   C2   C3   123.05  3.000
 9IQ  C3   C2   O6   115.61  3.000
 9IQ  N1   C2   O6   121.34  3.000
 9IQ  C8   C3   C4   120.69  3.000
 9IQ  C4   C3   C2   122.72  3.000
 9IQ  C8   C3   C2   116.58  3.000
 9IQ  H1   C4   C5   119.63  3.000
 9IQ  H1   C4   C3   120.66  3.000
 9IQ  C5   C4   C3   119.70  3.000
 9IQ  O5   C5   C6   122.74  3.000
 9IQ  O5   C5   C4   116.85  3.000
 9IQ  C6   C5   C4   120.41  3.000
 9IQ  H2   C6   C7   119.13  3.000
 9IQ  H2   C6   C5   120.89  3.000
 9IQ  C7   C6   C5   119.98  3.000
 9IQ  H3   C7   C8   121.42  3.000
 9IQ  H3   C7   C6   117.41  3.000
 9IQ  C8   C7   C6   121.16  3.000
 9IQ  C9   C8   C7   123.18  3.000
 9IQ  C7   C8   C3   118.04  3.000
 9IQ  C9   C8   C3   118.77  3.000
 9IQ  O4   C9   C10  120.52  3.000
 9IQ  O4   C9   C8   120.43  3.000
 9IQ  C10  C9   C8   119.00  3.000
 9IQ  C11  C10  N1   112.81  3.000
 9IQ  N1   C10  C9   121.23  3.000
 9IQ  C11  C10  C9   125.96  3.000
 9IQ  C10  N1   C2   121.33  3.000
 9IQ  N2   C11  O1   120.87  3.000
 9IQ  O1   C11  C10  120.45  3.000
 9IQ  N2   C11  C10  118.68  3.000
 9IQ  H4   N2   C12  119.29  3.000
 9IQ  H4   N2   C11  120.73  3.000
 9IQ  C12  N2   C11  119.97  3.000
 9IQ  H6   C12  H5   106.73  3.000
 9IQ  H6   C12  C13  107.31  3.000
 9IQ  H5   C12  C13  107.58  3.000
 9IQ  H6   C12  N2   107.86  3.000
 9IQ  H5   C12  N2   112.00  3.000
 9IQ  C13  C12  N2   114.97  3.000
 9IQ  O3   C13  O2   123.96  3.000
 9IQ  O3   C13  C12  113.06  3.000
 9IQ  O2   C13  C12  122.90  3.000
 9IQ  H7   O3   C13  109.77  3.000
 9IQ  H8   O4   C9   112.08  3.000
 9IQ  C14  O5   C5   119.56  3.000
 9IQ  C19  C14  C15  123.21  3.000
 9IQ  C19  C14  O5   118.86  3.000
 9IQ  C15  C14  O5   117.89  3.000
 9IQ  C27  C15  C16  121.64  3.000
 9IQ  C16  C15  C14  117.52  3.000
 9IQ  C27  C15  C14  120.84  3.000
 9IQ  H9   C16  C17  119.80  3.000
 9IQ  H9   C16  C15  119.07  3.000
 9IQ  C17  C16  C15  121.12  3.000
 9IQ  C28  C17  C18  121.43  3.000
 9IQ  C18  C17  C16  119.53  3.000
 9IQ  C28  C17  C16  118.94  3.000
 9IQ  H10  C18  C19  118.62  3.000
 9IQ  H10  C18  C17  120.17  3.000
 9IQ  C19  C18  C17  121.20  3.000
 9IQ  C26  C19  C18  121.28  3.000
 9IQ  C26  C19  C14  121.32  3.000
 9IQ  C18  C19  C14  117.39  3.000
 9IQ  H12  C1   H11  107.99  3.000
 9IQ  H12  C1   C29  111.03  3.000
 9IQ  H11  C1   C29  110.35  3.000
 9IQ  H12  C1   O6   110.10  3.000
 9IQ  H11  C1   O6   104.46  3.000
 9IQ  C29  C1   O6   112.62  3.000
 9IQ  C28  C20  C25  118.90  3.000
 9IQ  C25  C20  C21  119.74  3.000
 9IQ  C28  C20  C21  121.27  3.000
 9IQ  H13  C21  C22  119.14  3.000
 9IQ  H13  C21  C20  120.16  3.000
 9IQ  C22  C21  C20  120.68  3.000
 9IQ  C31  C22  C23  120.73  3.000
 9IQ  C23  C22  C21  118.38  3.000
 9IQ  C31  C22  C21  120.88  3.000
 9IQ  H14  C23  C24  118.93  3.000
 9IQ  H14  C23  C22  118.99  3.000
 9IQ  C24  C23  C22  122.08  3.000
 9IQ  C30  C24  C25  121.03  3.000
 9IQ  C30  C24  C23  120.55  3.000
 9IQ  C25  C24  C23  118.41  3.000
 9IQ  H15  C25  C24  119.63  3.000
 9IQ  H15  C25  C20  119.68  3.000
 9IQ  C24  C25  C20  120.68  3.000
 9IQ  H18  C26  H17  107.98  3.000
 9IQ  H18  C26  H16  107.18  3.000
 9IQ  H17  C26  H16  107.42  3.000
 9IQ  H18  C26  C19  111.73  3.000
 9IQ  H17  C26  C19  110.60  3.000
 9IQ  H16  C26  C19  111.73  3.000
 9IQ  H21  C27  H20  107.89  3.000
 9IQ  H21  C27  H19  107.63  3.000
 9IQ  H20  C27  H19  107.16  3.000
 9IQ  H21  C27  C15  110.59  3.000
 9IQ  H20  C27  C15  111.61  3.000
 9IQ  H19  C27  C15  111.76  3.000
 9IQ  O29  C28  C20  120.69  3.000
 9IQ  C20  C28  C17  119.13  3.000
 9IQ  O29  C28  C17  120.17  3.000
 9IQ  H24  C29  H23  108.74  3.000
 9IQ  H24  C29  H22  107.71  3.000
 9IQ  H23  C29  H22  107.83  3.000
 9IQ  H24  C29  C1   111.26  3.000
 9IQ  H23  C29  C1   112.02  3.000
 9IQ  H22  C29  C1   109.13  3.000
 9IQ  H27  C30  H26  108.17  3.000
 9IQ  H27  C30  H25  107.17  3.000
 9IQ  H26  C30  H25  107.44  3.000
 9IQ  H27  C30  C24  111.42  3.000
 9IQ  H26  C30  C24  111.52  3.000
 9IQ  H25  C30  C24  110.92  3.000
 9IQ  H30  C31  H29  108.18  3.000
 9IQ  H30  C31  H28  107.38  3.000
 9IQ  H29  C31  H28  107.17  3.000
 9IQ  H30  C31  C22  111.54  3.000
 9IQ  H29  C31  C22  111.51  3.000
 9IQ  H28  C31  C22  110.85  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
 9IQ  CONST_01  C9   C10  N1   C2      0.00   0.0  0
 9IQ  CONST_02  C9   C8   C3   C2      0.00   0.0  0
 9IQ  CONST_03  C7   C8   C3   C2    180.00   0.0  0
 9IQ  CONST_04  C5   C4   C3   C2    180.00   0.0  0
 9IQ  CONST_05  C10  N1   C2   C3      0.00   0.0  0
 9IQ  CONST_06  C10  C9   C8   C3      0.00   0.0  0
 9IQ  CONST_07  C6   C7   C8   C3      0.00   0.0  0
 9IQ  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 9IQ  CONST_09  N1   C2   C3   C4    180.00   0.0  0
 9IQ  CONST_10  C9   C8   C3   C4    180.00   0.0  0
 9IQ  CONST_11  C7   C8   C3   C4      0.00   0.0  0
 9IQ  CONST_12  C7   C6   C5   C4      0.00   0.0  0
 9IQ  CONST_13  C8   C3   C4   C5      0.00   0.0  0
 9IQ  CONST_14  C8   C7   C6   C5      0.00   0.0  0
 9IQ  CONST_15  C9   C8   C7   C6    180.00   0.0  0
 9IQ  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 9IQ  CONST_17  N1   C10  C9   C8      0.00   0.0  0
 9IQ  CONST_18  N1   C2   C3   C8      0.00   0.0  0
 9IQ  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 9IQ  CONST_20  C17  C18  C19  C14     0.00   0.0  0
 9IQ  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 9IQ  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 9IQ  CONST_23  C19  C14  C15  C16     0.00   0.0  0
 9IQ  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 9IQ  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 9IQ  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 9IQ  CONST_27  C24  C23  C22  C21     0.00   0.0  0
 9IQ  CONST_28  C24  C25  C20  C21     0.00   0.0  0
 9IQ  CONST_29  C25  C20  C21  C22     0.00   0.0  0
 9IQ  CONST_30  C25  C24  C23  C22     0.00   0.0  0
 9IQ  CONST_31  C10  N1   C2   O6    180.00   0.0  0
 9IQ  CONST_32  C8   C3   C2   O6    180.00   0.0  0
 9IQ  CONST_33  C4   C3   C2   O6      0.00   0.0  0
 9IQ  CONST_34  C11  C10  N1   C2    180.00   0.0  0
 9IQ  CONST_35  O4   C9   C8   C3    180.00   0.0  0
 9IQ  CONST_36  O5   C5   C4   C3    180.00   0.0  0
 9IQ  CONST_37  O4   C9   C8   C7      0.00   0.0  0
 9IQ  CONST_38  O5   C5   C6   C7    180.00   0.0  0
 9IQ  CONST_39  C11  C10  C9   C8    180.00   0.0  0
 9IQ  CONST_40  O4   C9   C10  N1    180.00   0.0  0
 9IQ  CONST_41  C16  C15  C14  O5    180.00   0.0  0
 9IQ  CONST_42  C18  C19  C14  O5    180.00   0.0  0
 9IQ  CONST_43  C28  C17  C16  C15   180.00   0.0  0
 9IQ  CONST_44  C26  C19  C14  C15   180.00   0.0  0
 9IQ  CONST_45  C27  C15  C16  C17   180.00   0.0  0
 9IQ  CONST_46  C26  C19  C18  C17   180.00   0.0  0
 9IQ  CONST_47  C27  C15  C14  C19   180.00   0.0  0
 9IQ  CONST_48  C28  C17  C18  C19   180.00   0.0  0
 9IQ  CONST_49  C31  C22  C21  C20   180.00   0.0  0
 9IQ  CONST_50  C30  C24  C25  C20   180.00   0.0  0
 9IQ  CONST_51  C28  C20  C21  C22   180.00   0.0  0
 9IQ  CONST_52  C30  C24  C23  C22   180.00   0.0  0
 9IQ  CONST_53  C31  C22  C23  C24   180.00   0.0  0
 9IQ  CONST_54  C28  C20  C25  C24   180.00   0.0  0
 9IQ  CONST_55  H1   C4   C3   C2      0.00   0.0  0
 9IQ  CONST_56  H3   C7   C8   C3    180.00   0.0  0
 9IQ  CONST_57  H2   C6   C5   C4    180.00   0.0  0
 9IQ  CONST_58  H3   C7   C6   C5    180.00   0.0  0
 9IQ  CONST_59  H1   C4   C5   C6    180.00   0.0  0
 9IQ  CONST_60  H1   C4   C3   C8    180.00   0.0  0
 9IQ  CONST_61  H2   C6   C7   C8    180.00   0.0  0
 9IQ  CONST_62  H3   C7   C8   C9      0.00   0.0  0
 9IQ  CONST_63  H9   C16  C15  C14   180.00   0.0  0
 9IQ  CONST_64  H10  C18  C19  C14   180.00   0.0  0
 9IQ  CONST_65  H10  C18  C17  C16   180.00   0.0  0
 9IQ  CONST_66  H9   C16  C17  C18   180.00   0.0  0
 9IQ  CONST_67  H14  C23  C22  C21   180.00   0.0  0
 9IQ  CONST_68  H15  C25  C20  C21   180.00   0.0  0
 9IQ  CONST_69  H13  C21  C22  C23   180.00   0.0  0
 9IQ  CONST_70  H15  C25  C24  C23   180.00   0.0  0
 9IQ  CONST_71  H13  C21  C20  C25   180.00   0.0  0
 9IQ  CONST_72  H14  C23  C24  C25   180.00   0.0  0
 9IQ  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IQ  CONST_74  H4   N2   C11  C10     0.00   0.0  0
 9IQ  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IQ  CONST_76  H4   N2   C11  O1    180.00   0.0  0
 9IQ  CONST_77  H7   O3   C13  C12   180.00   0.0  0
 9IQ  CONST_78  H7   O3   C13  O2      0.00   0.0  0
 9IQ  Var_01    C14  O5   C5   C4    172.15  30.0  2
 9IQ  Var_02    C15  C14  O5   C5     99.44  30.0  2
 9IQ  Var_03    C19  C14  O5   C5    -82.52  30.0  2
 9IQ  Var_04    C14  O5   C5   C6     -7.92  30.0  2
 9IQ  Var_05    C20  C28  C17  C16   148.97  30.0  2
 9IQ  Var_06    C21  C20  C28  C17   -34.01  30.0  2
 9IQ  Var_07    C25  C20  C28  C17   149.41  30.0  2
 9IQ  Var_08    C20  C28  C17  C18   -34.58  30.0  2
 9IQ  Var_09    C1   O6   C2   C3   -179.48  30.0  2
 9IQ  Var_10    N2   C11  C10  C9    -12.02  30.0  2
 9IQ  Var_11    O1   C11  C10  C9    168.44  30.0  2
 9IQ  Var_12    N2   C11  C10  N1    168.96  30.0  2
 9IQ  Var_13    O1   C11  C10  N1    -10.57  30.0  2
 9IQ  Var_14    C1   O6   C2   N1      0.90  30.0  2
 9IQ  Var_15    O29  C28  C17  C16   -31.26  30.0  2
 9IQ  Var_16    O29  C28  C17  C18   145.19  30.0  2
 9IQ  Var_17    O29  C28  C20  C21   146.22  30.0  2
 9IQ  Var_18    O29  C28  C20  C25   -30.36  30.0  2
 9IQ  Var_19    H19  C27  C15  C14   -61.18  30.0  2
 9IQ  Var_20    H20  C27  C15  C14    58.81  30.0  2
 9IQ  Var_21    H21  C27  C15  C14   178.93  30.0  2
 9IQ  Var_22    H16  C26  C19  C14    67.87  30.0  2
 9IQ  Var_23    H17  C26  C19  C14  -172.52  30.0  2
 9IQ  Var_24    H18  C26  C19  C14   -52.21  30.0  2
 9IQ  Var_25    H19  C27  C15  C16   118.74  30.0  2
 9IQ  Var_26    H20  C27  C15  C16  -121.27  30.0  2
 9IQ  Var_27    H21  C27  C15  C16    -1.15  30.0  2
 9IQ  Var_28    H16  C26  C19  C18  -112.36  30.0  2
 9IQ  Var_29    H17  C26  C19  C18     7.25  30.0  2
 9IQ  Var_30    H18  C26  C19  C18   127.56  30.0  2
 9IQ  Var_31    H28  C31  C22  C21    99.14  30.0  2
 9IQ  Var_32    H29  C31  C22  C21  -141.54  30.0  2
 9IQ  Var_33    H30  C31  C22  C21   -20.47  30.0  2
 9IQ  Var_34    H28  C31  C22  C23   -79.81  30.0  2
 9IQ  Var_35    H29  C31  C22  C23    39.51  30.0  2
 9IQ  Var_36    H30  C31  C22  C23   160.59  30.0  2
 9IQ  Var_37    H25  C30  C24  C23    79.62  30.0  2
 9IQ  Var_38    H26  C30  C24  C23  -160.66  30.0  2
 9IQ  Var_39    H27  C30  C24  C23   -39.68  30.0  2
 9IQ  Var_40    H25  C30  C24  C25   -99.76  30.0  2
 9IQ  Var_41    H26  C30  C24  C25    19.96  30.0  2
 9IQ  Var_42    H27  C30  C24  C25   140.94  30.0  2
 9IQ  Var_43    C29  C1   O6   C2     80.20  30.0  3
 9IQ  Var_44    H11  C1   O6   C2   -160.02  30.0  3
 9IQ  Var_45    H12  C1   O6   C2    -44.30  30.0  3
 9IQ  Var_46    C13  C12  N2   C11    63.87  30.0  1
 9IQ  Var_47    O2   C13  C12  N2   -154.58  30.0  1
 9IQ  Var_48    O3   C13  C12  N2     28.40  30.0  1
 9IQ  Var_49    H22  C29  C1   O6    174.64  30.0  3
 9IQ  Var_50    H23  C29  C1   O6    -66.03  30.0  3
 9IQ  Var_51    H24  C29  C1   O6     55.92  30.0  3
 9IQ  Var_52    H5   C12  N2   C11   -59.32  30.0  1
 9IQ  Var_53    H6   C12  N2   C11  -176.46  30.0  1
 9IQ  Var_54    H4   N2   C12  C13  -115.50  30.0  3
 9IQ  Var_55    H5   C12  C13  O2    -29.06  30.0  3
 9IQ  Var_56    H6   C12  C13  O2     85.46  30.0  3
 9IQ  Var_57    H5   C12  C13  O3    153.92  30.0  3
 9IQ  Var_58    H6   C12  C13  O3    -91.56  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
 9IQ  plan-1  O5   0.020
 9IQ  plan-1  C14  0.020
 9IQ  plan-1  C15  0.020
 9IQ  plan-1  C16  0.020
 9IQ  plan-1  C17  0.020
 9IQ  plan-1  C18  0.020
 9IQ  plan-1  C19  0.020
 9IQ  plan-1  C26  0.020
 9IQ  plan-1  C27  0.020
 9IQ  plan-1  C28  0.020
 9IQ  plan-1  H9   0.020
 9IQ  plan-1  H10  0.020
 9IQ  plan-2  C20  0.020
 9IQ  plan-2  C21  0.020
 9IQ  plan-2  C22  0.020
 9IQ  plan-2  C23  0.020
 9IQ  plan-2  C24  0.020
 9IQ  plan-2  C25  0.020
 9IQ  plan-2  C28  0.020
 9IQ  plan-2  C30  0.020
 9IQ  plan-2  C31  0.020
 9IQ  plan-2  H13  0.020
 9IQ  plan-2  H14  0.020
 9IQ  plan-2  H15  0.020
 9IQ  plan-3  O6   0.020
 9IQ  plan-3  C2   0.020
 9IQ  plan-3  C3   0.020
 9IQ  plan-3  C4   0.020
 9IQ  plan-3  C5   0.020
 9IQ  plan-3  C6   0.020
 9IQ  plan-3  C7   0.020
 9IQ  plan-3  C8   0.020
 9IQ  plan-3  C9   0.020
 9IQ  plan-3  C10  0.020
 9IQ  plan-3  N1   0.020
 9IQ  plan-3  C11  0.020
 9IQ  plan-3  O4   0.020
 9IQ  plan-3  O5   0.020
 9IQ  plan-3  H1   0.020
 9IQ  plan-3  H2   0.020
 9IQ  plan-3  H3   0.020
 9IQ  plan-4  C10  0.020
 9IQ  plan-4  C11  0.020
 9IQ  plan-4  O1   0.020
 9IQ  plan-4  N2   0.020
 9IQ  plan-4  C12  0.020
 9IQ  plan-4  H4   0.020
 9IQ  plan-5  C17  0.020
 9IQ  plan-5  C20  0.020
 9IQ  plan-5  C28  0.020
 9IQ  plan-5  O29  0.020
 9IQ  plan-6  C12  0.020
 9IQ  plan-6  C13  0.020
 9IQ  plan-6  O2   0.020
 9IQ  plan-6  O3   0.020
 9IQ  plan-6  H7   0.020

