# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 12:49:56 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  69  40  .  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_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  -15.6135  -35.5847   0.2147
 9IQ  C2   C  CR6    0   0.477  -14.3138  -35.8640   0.1010
 9IQ  C3   C  CR66   0  -0.054  -13.4154  -34.8640   0.5977
 9IQ  C4   C  CR16   0  -0.394  -13.8641  -33.6633   1.1637
 9IQ  C5   C  CR6    0   0.403  -12.9532  -32.7358   1.6089
 9IQ  C6   C  CR16   0  -0.308  -11.5746  -32.9800   1.4920
 9IQ  C7   C  CR16   0  -0.309  -11.1316  -34.1502   0.9319
 9IQ  C8   C  CR66   0   0.121  -12.0355  -35.1316   0.4781
 9IQ  C9   C  CR6    0   0.275  -11.6256  -36.3722  -0.1040
 9IQ  C10  C  CR6    0  -0.042  -12.5887  -37.2409  -0.5460
 9IQ  N1   N  N      0  -0.469  -13.9130  -36.9632  -0.4336
 9IQ  C11  C  C      0   0.516  -12.3204  -38.6083  -1.1102
 9IQ  O1   O  O      0  -0.498  -13.0509  -39.5447  -0.8048
 9IQ  N2   N  NH1    0  -0.627  -11.3000  -38.7254  -1.9597
 9IQ  C12  C  CH2    0  -0.413  -10.9073  -39.9683  -2.5717
 9IQ  C13  C  C      0   0.396   -9.6750  -39.7662  -3.4812
 9IQ  O2   O  O      0  -0.601   -9.2623  -40.7931  -4.0451
 9IQ  O3   O  OC    -1  -0.593   -9.2196  -38.6089  -3.5631
 9IQ  O4   O  OH1    0  -0.628  -10.3193  -36.6857  -0.2376
 9IQ  O5   O  O2     0  -0.498  -13.4570  -31.6052   2.1658
 9IQ  C14  C  C      0   0.231  -12.6481  -30.5246   2.4095
 9IQ  C15  C  C      0   0.083  -12.2589  -29.7044   1.3497
 9IQ  C16  C  C1     0  -0.359  -11.4989  -28.5836   1.6525
 9IQ  C17  C  C      0  -0.000  -11.1636  -28.2689   2.9670
 9IQ  C18  C  C1     0  -0.359  -11.5721  -29.1130   3.9956
 9IQ  C19  C  C      0   0.064  -12.3092  -30.2612   3.7340
 9IQ  C1   C  CH2    0  -0.190  -16.5683  -36.5419  -0.2468
 9IQ  C20  C  CR6    0   0.004  -10.5097  -26.3129   4.4967
 9IQ  C21  C  CR16   0  -0.355  -11.7592  -26.2061   5.1022
 9IQ  C22  C  CR6    0   0.133  -11.9299  -25.4355   6.2481
 9IQ  C23  C  CR16   0  -0.341  -10.8203  -24.7879   6.7818
 9IQ  C24  C  CR6    0   0.130   -9.5580  -24.8811   6.1976
 9IQ  C25  C  CR16   0  -0.349   -9.4190  -25.6365   5.0411
 9IQ  C26  C  CH3    0  -0.717  -12.7415  -31.1787   4.8378
 9IQ  C27  C  CH3    0  -0.733  -12.6546  -30.0123  -0.0632
 9IQ  C28  C  C      0   0.355  -10.3256  -27.0674   3.2276
 9IQ  O29  O  O      0  -0.387   -9.5041  -26.7045   2.4087
 9IQ  C29  C  CH3    0  -0.690  -16.7573  -37.6980   0.7135
 9IQ  C30  C  CH3    0  -0.720   -8.3755  -24.1938   6.8162
 9IQ  C31  C  CH3    0  -0.720  -13.2747  -25.3252   6.9059
 9IQ  H1   H  HCR6   0   0.273  -14.9224  -33.4585   1.2518
 9IQ  H2   H  HCR6   0   0.296  -10.8522  -32.2495   1.8328
 9IQ  H3   H  HCR6   0   0.265  -10.0622  -34.2874   0.8409
 9IQ  H4   H  HNH1   0   0.391  -10.7233  -37.9370  -2.2177
 9IQ  H5   H  HCH2   0   0.236  -11.7247  -40.3846  -3.1693
 9IQ  H6   H  HCH2   0   0.236  -10.6709  -40.7191  -1.8111
 9IQ  H8   H  HOH1   0   0.483   -9.7851  -36.2977   0.4644
 9IQ  H9   H  H      0   0.260  -11.1861  -27.9311   0.8467
 9IQ  H10  H  H      0   0.269  -11.2974  -28.8953   5.0201
 9IQ  H11  H  HCH2   0   0.243  -17.4937  -35.9753  -0.3444
 9IQ  H12  H  HCH2   0   0.227  -16.2880  -36.9030  -1.2381
 9IQ  H13  H  HCR6   0   0.261  -12.6195  -26.6994   4.6660
 9IQ  H14  H  HCR6   0   0.246  -10.9419  -24.1838   7.6750
 9IQ  H15  H  HCR6   0   0.251   -8.4494  -25.7086   4.5628
 9IQ  H16  H  HCH3   0   0.250  -12.3660  -32.1929   4.6925
 9IQ  H17  H  HCH3   0   0.252  -12.3711  -30.8235   5.7976
 9IQ  H18  H  HCH3   0   0.252  -13.8283  -31.2429   4.9032
 9IQ  H19  H  HCH3   0   0.254  -12.1372  -30.8947  -0.4447
 9IQ  H20  H  HCH3   0   0.254  -13.7248  -30.2023  -0.1520
 9IQ  H21  H  HCH3   0   0.259  -12.4062  -29.1799  -0.7189
 9IQ  H22  H  HCH3   0   0.237  -17.5798  -38.3216   0.3615
 9IQ  H23  H  HCH3   0   0.237  -15.8672  -38.3212   0.7769
 9IQ  H24  H  HCH3   0   0.232  -17.0125  -37.3446   1.7127
 9IQ  H25  H  HCH3   0   0.250   -7.9130  -24.8264   7.5764
 9IQ  H26  H  HCH3   0   0.245   -7.6119  -23.9684   6.0727
 9IQ  H27  H  HCH3   0   0.245   -8.6639  -23.2625   7.3026
 9IQ  H28  H  HCH3   0   0.250  -13.3916  -26.0851   7.6812
 9IQ  H29  H  HCH3   0   0.245  -13.4083  -24.3545   7.3825
 9IQ  H30  H  HCH3   0   0.245  -14.0830  -25.4663   6.1894

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  deloc     1.242  0.020  1.242
 9IQ  O3   C13  deloc     1.246  0.020  1.246
 9IQ  C13  C12  single    1.545  0.020  1.545
 9IQ  C12  N2   single    1.440  0.020  1.440
 9IQ  N2   C11  single    1.333  0.020  1.333
 9IQ  C11  O1   double    1.226  0.020  1.226
 9IQ  C11  C10  single    1.503  0.020  1.503
 9IQ  C10  N1   aromatic  1.358  0.020  1.358
 9IQ  C10  C9   aromatic  1.370  0.020  1.370
 9IQ  N1   C2   aromatic  1.286  0.020  1.286
 9IQ  O4   C9   single    1.350  0.020  1.350
 9IQ  C9   C8   aromatic  1.430  0.020  1.430
 9IQ  C2   O6   single    1.334  0.020  1.334
 9IQ  C2   C3   aromatic  1.433  0.020  1.433
 9IQ  O6   C1   single    1.429  0.020  1.429
 9IQ  C1   C29  single    1.515  0.020  1.515
 9IQ  C8   C3   aromatic  1.411  0.020  1.411
 9IQ  C8   C7   aromatic  1.409  0.020  1.409
 9IQ  C3   C4   aromatic  1.401  0.020  1.401
 9IQ  C27  C15  single    1.499  0.020  1.499
 9IQ  C7   C6   aromatic  1.371  0.020  1.371
 9IQ  C4   C5   aromatic  1.374  0.020  1.374
 9IQ  C5   C6   aromatic  1.405  0.020  1.405
 9IQ  C5   O5   single    1.357  0.020  1.357
 9IQ  C15  C16  aromatic  1.388  0.020  1.388
 9IQ  C15  C14  aromatic  1.395  0.020  1.395
 9IQ  C16  C17  aromatic  1.393  0.020  1.393
 9IQ  O5   C14  single    1.372  0.020  1.372
 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  1.389  0.020  1.389
 9IQ  C19  C26  single    1.499  0.020  1.499
 9IQ  C20  C25  aromatic  1.394  0.020  1.394
 9IQ  C23  C24  aromatic  1.394  0.020  1.394
 9IQ  C25  C24  aromatic  1.388  0.020  1.388
 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  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   118.90  3.000
 9IQ  N1   C2   C3   123.02  3.000
 9IQ  C3   C2   O6   115.79  3.000
 9IQ  N1   C2   O6   121.19  3.000
 9IQ  C8   C3   C4   120.67  3.000
 9IQ  C4   C3   C2   122.49  3.000
 9IQ  C8   C3   C2   116.84  3.000
 9IQ  H1   C4   C5   119.63  3.000
 9IQ  H1   C4   C3   120.57  3.000
 9IQ  C5   C4   C3   119.80  3.000
 9IQ  O5   C5   C6   122.90  3.000
 9IQ  O5   C5   C4   116.69  3.000
 9IQ  C6   C5   C4   120.41  3.000
 9IQ  H2   C6   C7   119.28  3.000
 9IQ  H2   C6   C5   120.76  3.000
 9IQ  C7   C6   C5   119.96  3.000
 9IQ  H3   C7   C8   121.23  3.000
 9IQ  H3   C7   C6   117.52  3.000
 9IQ  C8   C7   C6   121.25  3.000
 9IQ  C9   C8   C7   123.46  3.000
 9IQ  C7   C8   C3   117.90  3.000
 9IQ  C9   C8   C3   118.64  3.000
 9IQ  O4   C9   C10  120.06  3.000
 9IQ  O4   C9   C8   121.26  3.000
 9IQ  C10  C9   C8   118.67  3.000
 9IQ  C11  C10  N1   113.03  3.000
 9IQ  N1   C10  C9   121.95  3.000
 9IQ  C11  C10  C9   124.91  3.000
 9IQ  C10  N1   C2   120.87  3.000
 9IQ  N2   C11  O1   123.21  3.000
 9IQ  O1   C11  C10  119.66  3.000
 9IQ  N2   C11  C10  117.11  3.000
 9IQ  H4   N2   C12  114.16  3.000
 9IQ  H4   N2   C11  122.09  3.000
 9IQ  C12  N2   C11  123.74  3.000
 9IQ  H6   C12  H5   106.25  3.000
 9IQ  H6   C12  C13  109.06  3.000
 9IQ  H5   C12  C13  108.90  3.000
 9IQ  H6   C12  N2   110.83  3.000
 9IQ  H5   C12  N2   110.89  3.000
 9IQ  C13  C12  N2   110.78  3.000
 9IQ  O3   C13  O2   128.05  3.000
 9IQ  O3   C13  C12  116.84  3.000
 9IQ  O2   C13  C12  115.10  3.000
 9IQ  H8   O4   C9   111.77  3.000
 9IQ  C14  O5   C5   120.68  3.000
 9IQ  C19  C14  C15  122.92  3.000
 9IQ  C19  C14  O5   117.49  3.000
 9IQ  C15  C14  O5   119.51  3.000
 9IQ  C27  C15  C16  121.07  3.000
 9IQ  C16  C15  C14  117.50  3.000
 9IQ  C27  C15  C14  121.43  3.000
 9IQ  H9   C16  C17  119.77  3.000
 9IQ  H9   C16  C15  118.85  3.000
 9IQ  C17  C16  C15  121.36  3.000
 9IQ  C28  C17  C18  121.71  3.000
 9IQ  C18  C17  C16  119.33  3.000
 9IQ  C28  C17  C16  118.91  3.000
 9IQ  H10  C18  C19  118.61  3.000
 9IQ  H10  C18  C17  120.18  3.000
 9IQ  C19  C18  C17  121.19  3.000
 9IQ  C26  C19  C18  121.35  3.000
 9IQ  C26  C19  C14  120.96  3.000
 9IQ  C18  C19  C14  117.68  3.000
 9IQ  H12  C1   H11  107.99  3.000
 9IQ  H12  C1   C29  110.81  3.000
 9IQ  H11  C1   C29  110.35  3.000
 9IQ  H12  C1   O6   110.08  3.000
 9IQ  H11  C1   O6   104.37  3.000
 9IQ  C29  C1   O6   112.95  3.000
 9IQ  C28  C20  C25  118.84  3.000
 9IQ  C25  C20  C21  119.67  3.000
 9IQ  C28  C20  C21  121.39  3.000
 9IQ  H13  C21  C22  119.10  3.000
 9IQ  H13  C21  C20  120.16  3.000
 9IQ  C22  C21  C20  120.71  3.000
 9IQ  C31  C22  C23  120.81  3.000
 9IQ  C23  C22  C21  118.42  3.000
 9IQ  C31  C22  C21  120.76  3.000
 9IQ  H14  C23  C24  118.92  3.000
 9IQ  H14  C23  C22  119.04  3.000
 9IQ  C24  C23  C22  122.03  3.000
 9IQ  C30  C24  C25  120.90  3.000
 9IQ  C30  C24  C23  120.67  3.000
 9IQ  C25  C24  C23  118.43  3.000
 9IQ  H15  C25  C24  119.57  3.000
 9IQ  H15  C25  C20  119.70  3.000
 9IQ  C24  C25  C20  120.73  3.000
 9IQ  H18  C26  H17  107.79  3.000
 9IQ  H18  C26  H16  107.23  3.000
 9IQ  H17  C26  H16  107.68  3.000
 9IQ  H18  C26  C19  111.56  3.000
 9IQ  H17  C26  C19  110.57  3.000
 9IQ  H16  C26  C19  111.81  3.000
 9IQ  H21  C27  H20  107.95  3.000
 9IQ  H21  C27  H19  107.42  3.000
 9IQ  H20  C27  H19  107.21  3.000
 9IQ  H21  C27  C15  110.51  3.000
 9IQ  H20  C27  C15  111.81  3.000
 9IQ  H19  C27  C15  111.73  3.000
 9IQ  O29  C28  C20  120.46  3.000
 9IQ  C20  C28  C17  119.29  3.000
 9IQ  O29  C28  C17  120.25  3.000
 9IQ  H24  C29  H23  108.88  3.000
 9IQ  H24  C29  H22  107.74  3.000
 9IQ  H23  C29  H22  107.96  3.000
 9IQ  H24  C29  C1   111.27  3.000
 9IQ  H23  C29  C1   111.84  3.000
 9IQ  H22  C29  C1   109.02  3.000
 9IQ  H27  C30  H26  108.26  3.000
 9IQ  H27  C30  H25  107.25  3.000
 9IQ  H26  C30  H25  107.35  3.000
 9IQ  H27  C30  C24  111.52  3.000
 9IQ  H26  C30  C24  111.45  3.000
 9IQ  H25  C30  C24  110.82  3.000
 9IQ  H30  C31  H29  108.19  3.000
 9IQ  H30  C31  H28  107.31  3.000
 9IQ  H29  C31  H28  107.24  3.000
 9IQ  H30  C31  C22  111.53  3.000
 9IQ  H29  C31  C22  111.53  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  Var_01    C14  O5   C5   C4   -167.81  30.0  2
 9IQ  Var_02    C15  C14  O5   C5     76.33  30.0  2
 9IQ  Var_03    C19  C14  O5   C5   -106.92  30.0  2
 9IQ  Var_04    C14  O5   C5   C6     12.82  30.0  2
 9IQ  Var_05    C20  C28  C17  C16   148.85  30.0  2
 9IQ  Var_06    C21  C20  C28  C17   -33.34  30.0  2
 9IQ  Var_07    C25  C20  C28  C17   150.49  30.0  2
 9IQ  Var_08    C20  C28  C17  C18   -33.85  30.0  2
 9IQ  Var_09    C1   O6   C2   C3   -179.36  30.0  2
 9IQ  Var_10    N2   C11  C10  C9    -42.58  30.0  2
 9IQ  Var_11    O1   C11  C10  C9    139.18  30.0  2
 9IQ  Var_12    N2   C11  C10  N1    141.27  30.0  2
 9IQ  Var_13    O1   C11  C10  N1    -36.96  30.0  2
 9IQ  Var_14    C1   O6   C2   N1      1.16  30.0  2
 9IQ  Var_15    O29  C28  C17  C16   -30.84  30.0  2
 9IQ  Var_16    O29  C28  C17  C18   146.47  30.0  2
 9IQ  Var_17    O29  C28  C20  C21   146.35  30.0  2
 9IQ  Var_18    O29  C28  C20  C25   -29.83  30.0  2
 9IQ  Var_19    H19  C27  C15  C14   -70.05  30.0  2
 9IQ  Var_20    H20  C27  C15  C14    50.12  30.0  2
 9IQ  Var_21    H21  C27  C15  C14   170.40  30.0  2
 9IQ  Var_22    H16  C26  C19  C14    59.01  30.0  2
 9IQ  Var_23    H17  C26  C19  C14   178.98  30.0  2
 9IQ  Var_24    H18  C26  C19  C14   -61.07  30.0  2
 9IQ  Var_25    H19  C27  C15  C16   110.48  30.0  2
 9IQ  Var_26    H20  C27  C15  C16  -129.35  30.0  2
 9IQ  Var_27    H21  C27  C15  C16    -9.08  30.0  2
 9IQ  Var_28    H16  C26  C19  C18  -121.76  30.0  2
 9IQ  Var_29    H17  C26  C19  C18    -1.79  30.0  2
 9IQ  Var_30    H18  C26  C19  C18   118.16  30.0  2
 9IQ  Var_31    H28  C31  C22  C21    92.17  30.0  2
 9IQ  Var_32    H29  C31  C22  C21  -148.42  30.0  2
 9IQ  Var_33    H30  C31  C22  C21   -27.33  30.0  2
 9IQ  Var_34    H28  C31  C22  C23   -86.76  30.0  2
 9IQ  Var_35    H29  C31  C22  C23    32.65  30.0  2
 9IQ  Var_36    H30  C31  C22  C23   153.74  30.0  2
 9IQ  Var_37    H25  C30  C24  C23    86.38  30.0  2
 9IQ  Var_38    H26  C30  C24  C23  -154.14  30.0  2
 9IQ  Var_39    H27  C30  C24  C23   -33.02  30.0  2
 9IQ  Var_40    H25  C30  C24  C25   -92.85  30.0  2
 9IQ  Var_41    H26  C30  C24  C25    26.63  30.0  2
 9IQ  Var_42    H27  C30  C24  C25   147.75  30.0  2
 9IQ  Var_43    C29  C1   O6   C2     77.63  30.0  3
 9IQ  Var_44    H11  C1   O6   C2   -162.48  30.0  3
 9IQ  Var_45    H12  C1   O6   C2    -46.81  30.0  3
 9IQ  Var_46    C13  C12  N2   C11  -178.94  30.0  1
 9IQ  Var_47    O2   C13  C12  N2    179.59  30.0  2
 9IQ  Var_48    O3   C13  C12  N2     -0.50  30.0  2
 9IQ  Var_49    H22  C29  C1   O6    173.18  30.0  3
 9IQ  Var_50    H23  C29  C1   O6    -67.52  30.0  3
 9IQ  Var_51    H24  C29  C1   O6     54.50  30.0  3
 9IQ  Var_52    H5   C12  N2   C11    60.01  30.0  1
 9IQ  Var_53    H6   C12  N2   C11   -57.74  30.0  1
 9IQ  Var_54    H4   N2   C12  C13     0.16  30.0  3
 9IQ  Var_55    H5   C12  C13  O2    -58.20  30.0  3
 9IQ  Var_56    H6   C12  C13  O2     57.34  30.0  3
 9IQ  Var_57    H5   C12  C13  O3    121.72  30.0  3
 9IQ  Var_58    H6   C12  C13  O3   -122.75  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

