# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 13:30:58 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)cc(OC)c4)cc12)C(=O)NCC(O)=O
#
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
 9IW  9IW  "2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid"  ligand  68  41  .  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_9IW
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
 9IW  C5   C  CR6   0   0.410  10.7351  32.3436   2.7365
 9IW  C8   C  CR66  0   0.098  10.7551  34.7645   1.3500
 9IW  C3   C  CR66  0  -0.037  11.9592  34.0891   1.6344
 9IW  C6   C  CR16  0  -0.311   9.5283  33.0104   2.4686
 9IW  C1   C  CH2   0  -0.192  15.5550  34.5648   1.0427
 9IW  C17  C  CR6   0  -0.008   7.4721  28.8692   4.2227
 9IW  C14  C  CR6   0   0.230   9.6534  30.4486   3.6580
 9IW  C9   C  CR6   0   0.308  10.8140  35.9948   0.6263
 9IW  C4   C  CR16  0  -0.398  11.9380  32.8743   2.3276
 9IW  C13  C  C     0   0.533  13.1715  38.9838  -3.1704
 9IW  C7   C  CR16  0  -0.279   9.5442  34.1999   1.7850
 9IW  C2   C  CR6   0   0.477  13.1821  34.6956   1.1757
 9IW  C18  C  CR16  0  -0.353   8.0148  29.6913   5.2061
 9IW  O6   O  O2    0  -0.472  14.3012  34.0407   1.4845
 9IW  C10  C  CR6   0  -0.101  12.0494  36.4575   0.2364
 9IW  N1   N  N     0  -0.498  13.2071  35.7997   0.5194
 9IW  C11  C  C     0   0.620  12.1478  37.7034  -0.5387
 9IW  O1   O  O     0  -0.533  11.1356  38.3607  -0.8263
 9IW  N2   N  NH1   0  -0.641  13.3738  38.0872  -0.9028
 9IW  C12  C  CH2   0  -0.427  13.5888  39.2305  -1.7333
 9IW  O2   O  OH1   0  -0.589  13.2458  40.1027  -3.8781
 9IW  O3   O  O     0  -0.424  12.8353  37.9195  -3.6143
 9IW  O4   O  OH1   0  -0.618   9.6739  36.6237   0.3614
 9IW  O5   O  O2    0  -0.497  10.7938  31.1718   3.4160
 9IW  C15  C  CR6   0   0.081   9.1394  29.6390   2.6447
 9IW  C16  C  CR16  0  -0.358   8.0285  28.8644   2.9462
 9IW  C19  C  CR6   0   0.071   9.1044  30.5093   4.9356
 9IW  C20  C  CR6   0   0.000   6.0952  27.4462   5.8509
 9IW  C21  C  CR16  0  -0.469   4.8050  27.2901   6.3424
 9IW  C22  C  CR6   0   0.559   4.6606  26.7104   7.5875
 9IW  C23  C  CR16  0  -0.492   5.7268  26.2588   8.3333
 9IW  C24  C  CR6   0   0.427   7.0160  26.3973   7.8161
 9IW  C25  C  CR16  0  -0.424   7.2009  27.0039   6.5755
 9IW  C26  C  CH3   0  -0.720   9.6791  31.4173   5.9809
 9IW  C27  C  CH3   0  -0.731   9.7729  29.5964   1.2865
 9IW  O29  O  O     0  -0.377   5.4540  27.8215   3.6204
 9IW  F30  F  F     0  -0.310   3.4278  26.5767   8.0961
 9IW  C29  C  CH3   0  -0.690  15.8466  34.2318  -0.4053
 9IW  O30  O  O2    0  -0.463   8.0087  25.9237   8.5812
 9IW  C31  C  CH3   0  -0.442   9.3417  26.0363   8.1171
 9IW  H1   H  HCR6  0   0.295   8.5829  32.5975   2.7967
 9IW  H2   H  HCH2  0   0.230  15.5931  35.6426   1.2108
 9IW  H3   H  HCH2  0   0.246  16.2919  34.0975   1.6950
 9IW  H4   H  HCR6  0   0.274  12.8561  32.3451   2.5437
 9IW  H5   H  HCR6  0   0.273   8.6084  34.7027   1.5843
 9IW  H6   H  HCR6  0   0.269   7.5759  29.7203   6.1956
 9IW  H7   H  HNH1  0   0.417  14.1457  37.4789  -0.6745
 9IW  H8   H  HCH2  0   0.315  14.6516  39.4784  -1.7181
 9IW  H9   H  HCH2  0   0.292  13.0603  40.1049  -1.3485
 9IW  H10  H  HOH1  0   0.482  12.9996  39.9340  -4.8005
 9IW  H11  H  HOH1  0   0.479   9.9177  37.4379  -0.1479
 9IW  H12  H  HCR6  0   0.263   7.6094  28.2253   2.1787
 9IW  H13  H  HCR6  0   0.282   3.9415  27.6268   5.7846
 9IW  H14  H  HCR6  0   0.292   5.5704  25.8033   9.3032
 9IW  H15  H  HCR6  0   0.295   8.1905  27.1176   6.1559
 9IW  H16  H  HCH3  0   0.251   9.6303  32.4639   5.6752
 9IW  H17  H  HCH3  0   0.254   9.1316  31.3211   6.9165
 9IW  H18  H  HCH3  0   0.253  10.7264  31.1883   6.1805
 9IW  H19  H  HCH3  0   0.253   9.6444  30.5378   0.7487
 9IW  H20  H  HCH3  0   0.254  10.8442  29.4029   1.3472
 9IW  H21  H  HCH3  0   0.259   9.3243  28.8112   0.6809
 9IW  H22  H  HCH3  0   0.238  16.8461  34.5873  -0.6579
 9IW  H23  H  HCH3  0   0.234  15.8235  33.1554  -0.5757
 9IW  H24  H  HCH3  0   0.238  15.1413  34.7078  -1.0848
 9IW  H25  H  HCH3  0   0.265   9.9709  25.5915   8.8836
 9IW  H26  H  HCH3  0   0.234   9.4930  25.4962   7.1794
 9IW  H27  H  HCH3  0   0.233   9.6385  27.0792   7.9792
 9IW  C28  C  C     0   0.371   6.2732  28.0333   4.4896

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
 9IW  O3   C13  double    1.201  0.020  1.201
 9IW  O2   C13  single    1.326  0.020  1.326
 9IW  C13  C12  single    1.517  0.020  1.517
 9IW  C12  N2   single    1.429  0.020  1.429
 9IW  N2   C11  single    1.335  0.020  1.335
 9IW  O1   C11  double    1.241  0.020  1.241
 9IW  C11  C10  single    1.471  0.020  1.471
 9IW  N1   C10  aromatic  1.361  0.020  1.361
 9IW  N1   C2   aromatic  1.285  0.020  1.285
 9IW  C10  C9   aromatic  1.376  0.020  1.376
 9IW  O6   C2   single    1.333  0.020  1.333
 9IW  O6   C1   single    1.429  0.020  1.429
 9IW  C2   C3   aromatic  1.440  0.020  1.440
 9IW  C9   O4   single    1.329  0.020  1.329
 9IW  C9   C8   aromatic  1.429  0.020  1.429
 9IW  C29  C1   single    1.514  0.020  1.514
 9IW  C3   C8   aromatic  1.409  0.020  1.409
 9IW  C3   C4   aromatic  1.399  0.020  1.399
 9IW  C8   C7   aromatic  1.405  0.020  1.405
 9IW  C27  C15  single    1.499  0.020  1.499
 9IW  C4   C5   aromatic  1.377  0.020  1.377
 9IW  C7   C6   aromatic  1.372  0.020  1.372
 9IW  C5   C6   aromatic  1.405  0.020  1.405
 9IW  C5   O5   single    1.356  0.020  1.356
 9IW  C15  C16  aromatic  1.387  0.020  1.387
 9IW  C15  C14  aromatic  1.395  0.020  1.395
 9IW  C16  C17  aromatic  1.392  0.020  1.392
 9IW  O5   C14  single    1.372  0.020  1.372
 9IW  C14  C19  aromatic  1.392  0.020  1.392
 9IW  O29  C28  double    1.213  0.020  1.213
 9IW  C17  C28  single    1.486  0.020  1.486
 9IW  C17  C18  aromatic  1.392  0.020  1.392
 9IW  C28  C20  single    1.493  0.020  1.493
 9IW  C19  C18  aromatic  1.389  0.020  1.389
 9IW  C19  C26  single    1.499  0.020  1.499
 9IW  C20  C21  aromatic  1.389  0.020  1.389
 9IW  C20  C25  aromatic  1.394  0.020  1.394
 9IW  C21  C22  aromatic  1.381  0.020  1.381
 9IW  C25  C24  aromatic  1.393  0.020  1.393
 9IW  C22  F30  single    1.340  0.020  1.340
 9IW  C22  C23  aromatic  1.377  0.020  1.377
 9IW  C24  C23  aromatic  1.396  0.020  1.396
 9IW  C24  O30  single    1.340  0.020  1.340
 9IW  O30  C31  single    1.416  0.020  1.416
 9IW  C6   H1   single    0.930  0.020  1.080
 9IW  C1   H2   single    0.970  0.020  1.090
 9IW  C1   H3   single    0.970  0.020  1.090
 9IW  C4   H4   single    0.930  0.020  1.080
 9IW  C7   H5   single    0.930  0.020  1.080
 9IW  C18  H6   single    0.930  0.020  1.080
 9IW  N2   H7   single    0.860  0.020  1.020
 9IW  C12  H8   single    0.970  0.020  1.090
 9IW  C12  H9   single    0.970  0.020  1.090
 9IW  O2   H10  single    0.850  0.020  0.980
 9IW  O4   H11  single    0.850  0.020  0.980
 9IW  C16  H12  single    0.930  0.020  1.080
 9IW  C21  H13  single    0.930  0.020  1.080
 9IW  C23  H14  single    0.930  0.020  1.080
 9IW  C25  H15  single    0.930  0.020  1.080
 9IW  C26  H16  single    0.970  0.020  1.090
 9IW  C26  H17  single    0.970  0.020  1.090
 9IW  C26  H18  single    0.970  0.020  1.090
 9IW  C27  H19  single    0.970  0.020  1.090
 9IW  C27  H20  single    0.970  0.020  1.090
 9IW  C27  H21  single    0.970  0.020  1.090
 9IW  C29  H22  single    0.970  0.020  1.090
 9IW  C29  H23  single    0.970  0.020  1.090
 9IW  C29  H24  single    0.970  0.020  1.090
 9IW  C31  H25  single    0.970  0.020  1.090
 9IW  C31  H26  single    0.970  0.020  1.090
 9IW  C31  H27  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
 9IW  O5   C5   C4   116.37  3.000
 9IW  O5   C5   C6   122.89  3.000
 9IW  C4   C5   C6   120.73  3.000
 9IW  C7   C8   C9   122.57  3.000
 9IW  C7   C8   C3   118.76  3.000
 9IW  C9   C8   C3   118.66  3.000
 9IW  C2   C3   C4   122.44  3.000
 9IW  C4   C3   C8   120.21  3.000
 9IW  C2   C3   C8   117.34  3.000
 9IW  H1   C6   C7   119.46  3.000
 9IW  H1   C6   C5   120.76  3.000
 9IW  C7   C6   C5   119.78  3.000
 9IW  H3   C1   H2   107.92  3.000
 9IW  H3   C1   C29  110.36  3.000
 9IW  H2   C1   C29  110.96  3.000
 9IW  H3   C1   O6   104.54  3.000
 9IW  H2   C1   O6   110.19  3.000
 9IW  C29  C1   O6   112.59  3.000
 9IW  C28  C17  C16  119.03  3.000
 9IW  C28  C17  C18  121.33  3.000
 9IW  C16  C17  C18  119.60  3.000
 9IW  C19  C14  C15  123.13  3.000
 9IW  C19  C14  O5   117.82  3.000
 9IW  C15  C14  O5   118.96  3.000
 9IW  O4   C9   C10  123.70  3.000
 9IW  O4   C9   C8   118.25  3.000
 9IW  C10  C9   C8   118.05  3.000
 9IW  H4   C4   C3   120.74  3.000
 9IW  H4   C4   C5   119.58  3.000
 9IW  C3   C4   C5   119.68  3.000
 9IW  O3   C13  O2   124.48  3.000
 9IW  O2   C13  C12  110.68  3.000
 9IW  O3   C13  C12  124.84  3.000
 9IW  H5   C7   C6   119.06  3.000
 9IW  H5   C7   C8   120.11  3.000
 9IW  C6   C7   C8   120.83  3.000
 9IW  N1   C2   O6   121.62  3.000
 9IW  O6   C2   C3   115.61  3.000
 9IW  N1   C2   C3   122.77  3.000
 9IW  H6   C18  C19  118.70  3.000
 9IW  H6   C18  C17  120.22  3.000
 9IW  C19  C18  C17  121.07  3.000
 9IW  C2   O6   C1   119.00  3.000
 9IW  C11  C10  N1   117.52  3.000
 9IW  N1   C10  C9   122.84  3.000
 9IW  C11  C10  C9   119.63  3.000
 9IW  C10  N1   C2   120.32  3.000
 9IW  N2   C11  O1   122.25  3.000
 9IW  O1   C11  C10  121.09  3.000
 9IW  N2   C11  C10  116.65  3.000
 9IW  H7   N2   C12  119.91  3.000
 9IW  H7   N2   C11  117.87  3.000
 9IW  C12  N2   C11  121.77  3.000
 9IW  H9   C12  H8   106.53  3.000
 9IW  H9   C12  N2   111.29  3.000
 9IW  H8   C12  N2   108.67  3.000
 9IW  H9   C12  C13  109.33  3.000
 9IW  H8   C12  C13  108.55  3.000
 9IW  N2   C12  C13  112.28  3.000
 9IW  H10  O2   C13  110.29  3.000
 9IW  H11  O4   C9   106.27  3.000
 9IW  C14  O5   C5   120.53  3.000
 9IW  C27  C15  C16  121.29  3.000
 9IW  C16  C15  C14  117.47  3.000
 9IW  C27  C15  C14  121.25  3.000
 9IW  H12  C16  C15  119.03  3.000
 9IW  H12  C16  C17  119.80  3.000
 9IW  C15  C16  C17  121.14  3.000
 9IW  C26  C19  C18  121.44  3.000
 9IW  C26  C19  C14  121.01  3.000
 9IW  C18  C19  C14  117.54  3.000
 9IW  C28  C20  C25  120.27  3.000
 9IW  C25  C20  C21  121.13  3.000
 9IW  C28  C20  C21  118.51  3.000
 9IW  H13  C21  C22  120.81  3.000
 9IW  H13  C21  C20  121.59  3.000
 9IW  C22  C21  C20  117.59  3.000
 9IW  F30  C22  C23  118.29  3.000
 9IW  C23  C22  C21  123.02  3.000
 9IW  F30  C22  C21  118.69  3.000
 9IW  H14  C23  C24  120.46  3.000
 9IW  H14  C23  C22  120.74  3.000
 9IW  C24  C23  C22  118.80  3.000
 9IW  O30  C24  C25  124.34  3.000
 9IW  O30  C24  C23  115.95  3.000
 9IW  C25  C24  C23  119.71  3.000
 9IW  H15  C25  C24  120.86  3.000
 9IW  H15  C25  C20  119.41  3.000
 9IW  C24  C25  C20  119.72  3.000
 9IW  H18  C26  H17  107.89  3.000
 9IW  H18  C26  H16  107.20  3.000
 9IW  H17  C26  H16  107.64  3.000
 9IW  H18  C26  C19  111.63  3.000
 9IW  H17  C26  C19  110.67  3.000
 9IW  H16  C26  C19  111.61  3.000
 9IW  H21  C27  H20  107.94  3.000
 9IW  H21  C27  H19  107.42  3.000
 9IW  H20  C27  H19  107.22  3.000
 9IW  H21  C27  C15  110.51  3.000
 9IW  H20  C27  C15  111.70  3.000
 9IW  H19  C27  C15  111.84  3.000
 9IW  H24  C29  H23  108.68  3.000
 9IW  H24  C29  H22  107.86  3.000
 9IW  H23  C29  H22  107.77  3.000
 9IW  H24  C29  C1   112.08  3.000
 9IW  H23  C29  C1   111.25  3.000
 9IW  H22  C29  C1   109.05  3.000
 9IW  C31  O30  C24  118.83  3.000
 9IW  H27  C31  H26  109.01  3.000
 9IW  H27  C31  H25  108.80  3.000
 9IW  H26  C31  H25  108.83  3.000
 9IW  H27  C31  O30  111.89  3.000
 9IW  H26  C31  O30  111.86  3.000
 9IW  H25  C31  O30  106.34  3.000
 9IW  O29  C28  C20  120.27  3.000
 9IW  C20  C28  C17  118.76  3.000
 9IW  O29  C28  C17  120.96  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
 9IW  CONST_01  C2   C3   C4   C5    180.00   0.0  0
 9IW  CONST_02  C8   C3   C4   C5      0.00   0.0  0
 9IW  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 9IW  CONST_04  N1   C10  C9   C8      0.00   0.0  0
 9IW  CONST_05  N1   C2   C3   C8      0.00   0.0  0
 9IW  CONST_06  C10  N1   C2   C3      0.00   0.0  0
 9IW  CONST_07  C10  C9   C8   C3      0.00   0.0  0
 9IW  CONST_08  C6   C7   C8   C3      0.00   0.0  0
 9IW  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 9IW  CONST_10  C9   C8   C7   C6    180.00   0.0  0
 9IW  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 9IW  CONST_12  C14  C19  C18  C17     0.00   0.0  0
 9IW  CONST_13  C2   N1   C10  C9      0.00   0.0  0
 9IW  CONST_14  C2   C3   C8   C9      0.00   0.0  0
 9IW  CONST_15  C4   C3   C8   C9    180.00   0.0  0
 9IW  CONST_16  N1   C2   C3   C4    180.00   0.0  0
 9IW  CONST_17  C7   C8   C3   C4      0.00   0.0  0
 9IW  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 9IW  CONST_19  C10  C9   C8   C7    180.00   0.0  0
 9IW  CONST_20  C2   C3   C8   C7    180.00   0.0  0
 9IW  CONST_21  C15  C16  C17  C18     0.00   0.0  0
 9IW  CONST_22  C15  C14  C19  C18     0.00   0.0  0
 9IW  CONST_23  C19  C14  C15  C16     0.00   0.0  0
 9IW  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 9IW  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 9IW  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 9IW  CONST_27  C24  C25  C20  C21     0.00   0.0  0
 9IW  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 9IW  CONST_29  C25  C20  C21  C22     0.00   0.0  0
 9IW  CONST_30  C25  C24  C23  C22     0.00   0.0  0
 9IW  CONST_31  C11  C10  C9   C8    180.00   0.0  0
 9IW  CONST_32  O6   C2   C3   C8    180.00   0.0  0
 9IW  CONST_33  O4   C9   C8   C3    180.00   0.0  0
 9IW  CONST_34  O5   C5   C4   C3    180.00   0.0  0
 9IW  CONST_35  C27  C15  C16  C17   180.00   0.0  0
 9IW  CONST_36  C26  C19  C18  C17   180.00   0.0  0
 9IW  CONST_37  O6   C2   C3   C4      0.00   0.0  0
 9IW  CONST_38  O4   C9   C8   C7      0.00   0.0  0
 9IW  CONST_39  O5   C5   C6   C7    180.00   0.0  0
 9IW  CONST_40  C11  C10  N1   C2    180.00   0.0  0
 9IW  CONST_41  O5   C14  C19  C18   180.00   0.0  0
 9IW  CONST_42  C10  N1   C2   O6    180.00   0.0  0
 9IW  CONST_43  O4   C9   C10  N1    180.00   0.0  0
 9IW  CONST_44  C16  C15  C14  O5    180.00   0.0  0
 9IW  CONST_45  C28  C17  C16  C15   180.00   0.0  0
 9IW  CONST_46  C26  C19  C14  C15   180.00   0.0  0
 9IW  CONST_47  C27  C15  C14  C19   180.00   0.0  0
 9IW  CONST_48  C28  C17  C18  C19   180.00   0.0  0
 9IW  CONST_49  F30  C22  C21  C20   180.00   0.0  0
 9IW  CONST_50  O30  C24  C25  C20   180.00   0.0  0
 9IW  CONST_51  C28  C20  C21  C22   180.00   0.0  0
 9IW  CONST_52  O30  C24  C23  C22   180.00   0.0  0
 9IW  CONST_53  C28  C20  C25  C24   180.00   0.0  0
 9IW  CONST_54  F30  C22  C23  C24   180.00   0.0  0
 9IW  CONST_55  H5   C7   C6   C5    180.00   0.0  0
 9IW  CONST_56  H4   C4   C3   C8    180.00   0.0  0
 9IW  CONST_57  H1   C6   C7   C8    180.00   0.0  0
 9IW  CONST_58  H5   C7   C8   C3    180.00   0.0  0
 9IW  CONST_59  H4   C4   C5   C6    180.00   0.0  0
 9IW  CONST_60  H12  C16  C15  C14   180.00   0.0  0
 9IW  CONST_61  H6   C18  C19  C14   180.00   0.0  0
 9IW  CONST_62  H5   C7   C8   C9      0.00   0.0  0
 9IW  CONST_63  H1   C6   C5   C4    180.00   0.0  0
 9IW  CONST_64  H4   C4   C3   C2      0.00   0.0  0
 9IW  CONST_65  H12  C16  C17  C18   180.00   0.0  0
 9IW  CONST_66  H6   C18  C17  C16   180.00   0.0  0
 9IW  CONST_67  H15  C25  C20  C21   180.00   0.0  0
 9IW  CONST_68  H14  C23  C22  C21   180.00   0.0  0
 9IW  CONST_69  H13  C21  C22  C23   180.00   0.0  0
 9IW  CONST_70  H15  C25  C24  C23   180.00   0.0  0
 9IW  CONST_71  H13  C21  C20  C25   180.00   0.0  0
 9IW  CONST_72  H14  C23  C24  C25   180.00   0.0  0
 9IW  CONST_73  C12  N2   C11  C10   180.00   0.0  0
 9IW  CONST_74  H7   N2   C11  C10     0.00   0.0  0
 9IW  CONST_75  C12  N2   C11  O1      0.00   0.0  0
 9IW  CONST_76  H7   N2   C11  O1    180.00   0.0  0
 9IW  CONST_77  H10  O2   C13  C12   180.00   0.0  0
 9IW  CONST_78  H10  O2   C13  O3      0.00   0.0  0
 9IW  Var_01    C15  C14  O5   C5     80.50  30.0  2
 9IW  Var_02    C19  C14  O5   C5   -102.75  30.0  2
 9IW  Var_03    C14  O5   C5   C6     12.46  30.0  2
 9IW  Var_04    C21  C20  C28  C17   147.05  30.0  2
 9IW  Var_05    C25  C20  C28  C17   -36.22  30.0  2
 9IW  Var_06    C4   C5   O5   C14  -168.47  30.0  1
 9IW  Var_07    C20  C28  C17  C18   -34.69  30.0  2
 9IW  Var_08    C20  C28  C17  C16   147.79  30.0  2
 9IW  Var_09    C1   O6   C2   C3    178.80  30.0  2
 9IW  Var_10    N1   C2   O6   C1     -1.66  30.0  2
 9IW  Var_11    N2   C11  C10  C9   -179.04  30.0  2
 9IW  Var_12    O1   C11  C10  C9      1.41  30.0  2
 9IW  Var_13    O29  C28  C17  C18   145.71  30.0  2
 9IW  Var_14    N2   C11  C10  N1      0.02  30.0  2
 9IW  Var_15    O1   C11  C10  N1   -179.53  30.0  2
 9IW  Var_16    O29  C28  C17  C16   -31.80  30.0  2
 9IW  Var_17    O29  C28  C20  C21   -33.35  30.0  2
 9IW  Var_18    C31  O30  C24  C23  -179.81  30.0  2
 9IW  Var_19    O29  C28  C20  C25   143.37  30.0  2
 9IW  Var_20    C31  O30  C24  C25    -0.03  30.0  2
 9IW  Var_21    H19  C27  C15  C14   -68.39  30.0  2
 9IW  Var_22    H20  C27  C15  C14    51.79  30.0  2
 9IW  Var_23    H21  C27  C15  C14   171.98  30.0  2
 9IW  Var_24    H16  C26  C19  C14    60.91  30.0  2
 9IW  Var_25    H17  C26  C19  C14  -179.23  30.0  2
 9IW  Var_26    H18  C26  C19  C14   -59.04  30.0  2
 9IW  Var_27    H16  C26  C19  C18  -119.62  30.0  2
 9IW  Var_28    H17  C26  C19  C18     0.24  30.0  2
 9IW  Var_29    H18  C26  C19  C18   120.43  30.0  2
 9IW  Var_30    H19  C27  C15  C16   112.30  30.0  2
 9IW  Var_31    H20  C27  C15  C16  -127.52  30.0  2
 9IW  Var_32    H21  C27  C15  C16    -7.33  30.0  2
 9IW  Var_33    C29  C1   O6   C2    -80.16  30.0  3
 9IW  Var_34    H2   C1   O6   C2     44.29  30.0  3
 9IW  Var_35    H3   C1   O6   C2    160.02  30.0  3
 9IW  Var_36    H25  C31  O30  C24  -179.83  30.0  3
 9IW  Var_37    H26  C31  O30  C24   -61.15  30.0  3
 9IW  Var_38    H27  C31  O30  C24    61.50  30.0  3
 9IW  Var_39    C11  N2   C12  C13   -72.19  30.0  3
 9IW  Var_40    O3   C13  C12  N2     -7.70  30.0  2
 9IW  Var_41    O2   C13  C12  N2    173.17  30.0  2
 9IW  Var_42    H7   N2   C12  C13    99.90  30.0  3
 9IW  Var_43    H22  C29  C1   O6   -175.49  30.0  3
 9IW  Var_44    H23  C29  C1   O6    -56.76  30.0  3
 9IW  Var_45    H24  C29  C1   O6     65.16  30.0  3
 9IW  Var_46    H8   C12  N2   C11   167.72  30.0  1
 9IW  Var_47    H9   C12  N2   C11    50.72  30.0  1
 9IW  Var_48    H8   C12  C13  O2    -66.67  30.0  3
 9IW  Var_49    H9   C12  C13  O2     49.15  30.0  3
 9IW  Var_50    H8   C12  C13  O3    112.46  30.0  3
 9IW  Var_51    H9   C12  C13  O3   -131.72  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
 9IW  plan-1  C17  0.020
 9IW  plan-1  C14  0.020
 9IW  plan-1  C18  0.020
 9IW  plan-1  O5   0.020
 9IW  plan-1  C15  0.020
 9IW  plan-1  C16  0.020
 9IW  plan-1  C19  0.020
 9IW  plan-1  C26  0.020
 9IW  plan-1  C27  0.020
 9IW  plan-1  H6   0.020
 9IW  plan-1  H12  0.020
 9IW  plan-1  C28  0.020
 9IW  plan-2  C20  0.020
 9IW  plan-2  C21  0.020
 9IW  plan-2  C22  0.020
 9IW  plan-2  C23  0.020
 9IW  plan-2  C24  0.020
 9IW  plan-2  C25  0.020
 9IW  plan-2  F30  0.020
 9IW  plan-2  O30  0.020
 9IW  plan-2  H13  0.020
 9IW  plan-2  H14  0.020
 9IW  plan-2  H15  0.020
 9IW  plan-2  C28  0.020
 9IW  plan-3  C5   0.020
 9IW  plan-3  C8   0.020
 9IW  plan-3  C3   0.020
 9IW  plan-3  C6   0.020
 9IW  plan-3  C9   0.020
 9IW  plan-3  C4   0.020
 9IW  plan-3  C7   0.020
 9IW  plan-3  C2   0.020
 9IW  plan-3  O6   0.020
 9IW  plan-3  C10  0.020
 9IW  plan-3  N1   0.020
 9IW  plan-3  C11  0.020
 9IW  plan-3  O4   0.020
 9IW  plan-3  O5   0.020
 9IW  plan-3  H1   0.020
 9IW  plan-3  H4   0.020
 9IW  plan-3  H5   0.020
 9IW  plan-4  C10  0.020
 9IW  plan-4  C11  0.020
 9IW  plan-4  O1   0.020
 9IW  plan-4  N2   0.020
 9IW  plan-4  C12  0.020
 9IW  plan-4  H7   0.020
 9IW  plan-5  C17  0.020
 9IW  plan-5  C20  0.020
 9IW  plan-5  O29  0.020
 9IW  plan-5  C28  0.020
 9IW  plan-6  C13  0.020
 9IW  plan-6  C12  0.020
 9IW  plan-6  O2   0.020
 9IW  plan-6  O3   0.020
 9IW  plan-6  H10  0.020

