# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:09:26 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6c5)c4Oc3c2)c7sccn7)CC1
#
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
 9T9  9T9  3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one  ligand  68  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9T9
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
 9T9  C1   C  CR16  0  -0.556   2.6775   1.5776  -0.0440
 9T9  C2   C  CR6   0   0.454   2.6699   0.3076  -0.6580
 9T9  C3   C  CR16  0  -0.502   1.4434  -0.2273  -1.0786
 9T9  C4   C  CR66  0   0.431   0.2750   0.4768  -0.8842
 9T9  C5   C  CR66  0  -0.403   0.2394   1.7490  -0.2629
 9T9  C6   C  CR6   0   0.596   1.4938   2.2404   0.1306
 9T9  O7   O  O     0  -0.479  -0.8438  -0.1349  -1.3291
 9T9  C8   C  CR56  0   0.191  -2.0199   0.4977  -1.1637
 9T9  C9   C  CR56  0  -0.201  -2.1617   1.7538  -0.5484
 9T9  C10  C  CR6   0   0.411  -1.0157   2.4752  -0.0495
 9T9  C11  C  CR5   0   0.305  -3.2501   0.0300  -1.5505
 9T9  N12  N  NR15  0  -0.684  -4.1337   0.9950  -1.1655
 9T9  C13  C  CR5   0   0.389  -3.5245   2.0447  -0.5655
 9T9  O14  O  O     0  -0.424  -1.1083   3.5693   0.4930
 9T9  C15  C  CR5   0  -0.058  -4.3258   3.1579  -0.1188
 9T9  C16  C  CH2   0  -0.641  -3.6538  -1.2643  -2.1682
 9T9  C17  C  CR6   0   0.138  -3.8991  -2.3306  -1.1258
 9T9  C18  C  CR16  0  -0.397  -5.1499  -2.4032  -0.4919
 9T9  C19  C  CR56  0   0.314  -5.3075  -3.3546   0.4838
 9T9  C20  C  CR56  0   0.286  -4.2847  -4.2198   0.8407
 9T9  C21  C  CR16  0  -0.330  -3.0558  -4.1702   0.2333
 9T9  C22  C  CR16  0  -0.316  -2.8816  -3.2013  -0.7632
 9T9  O23  O  O     0  -0.486  -6.4125  -3.6410   1.2144
 9T9  C24  C  CH2   0   0.066  -5.9946  -4.5665   2.2097
 9T9  O25  O  O     0  -0.486  -4.7294  -5.0681   1.8016
 9T9  S26  S  S2    0   0.268  -3.7206   4.5733   0.6705
 9T9  C27  C  CR15  0  -0.516  -5.3221   5.1755   0.7562
 9T9  C28  C  CR15  0  -0.004  -6.1864   4.2893   0.1965
 9T9  N29  N  N     0  -0.413  -5.6190   3.1571  -0.2929
 9T9  F30  F  F     0  -0.296   1.5554   3.4379   0.7143
 9T9  N31  N  NH1   0  -0.700   3.8074  -0.3842  -0.8420
 9T9  C32  C  CH2   0  -0.270   5.1153   0.0511  -0.4112
 9T9  C33  C  CH2   0  -0.300   6.1360  -1.0358  -0.7224
 9T9  N34  N  NT    0  -0.424   7.4709  -0.6633  -0.3102
 9T9  C35  C  CH2   0  -0.296   8.4779  -1.4683  -0.9849
 9T9  C36  C  CH2   0  -0.323   9.8771  -1.0206  -0.5776
 9T9  N37  N  NT    0  -0.403  10.1060  -1.0463   0.8562
 9T9  C38  C  CH2   0  -0.321   9.0544  -0.2988   1.5213
 9T9  C39  C  CH2   0  -0.302   7.6463  -0.7362   1.1331
 9T9  C40  C  CH3   0  -0.534  10.2953  -2.3805   1.3898
 9T9  H1   H  HCR6  0   0.294   3.5958   2.0420   0.2872
 9T9  H2   H  HCR6  0   0.279   1.4057  -1.1976  -1.5584
 9T9  H3   H  HNR5  0   0.422  -5.1312   0.9588  -1.3212
 9T9  H4   H  HCH2  0   0.288  -4.5485  -1.1175  -2.7786
 9T9  H5   H  HCH2  0   0.287  -2.8687  -1.5902  -2.8521
 9T9  H6   H  HCR6  0   0.265  -5.9603  -1.7393  -0.7671
 9T9  H7   H  HCR6  0   0.273  -2.2569  -4.8477   0.5025
 9T9  H8   H  HCR6  0   0.251  -1.9214  -3.1317  -1.2589
 9T9  H9   H  HCH2  0   0.232  -5.8995  -4.0555   3.1744
 9T9  H10  H  HCR5  0   0.306  -5.5429   6.1321   1.2025
 9T9  H11  H  HCR5  0   0.273  -7.2554   4.4282   0.1225
 9T9  H12  H  HNH1  0   0.399   3.7345  -1.2885  -1.2795
 9T9  H13  H  HCH2  0   0.238   5.4085   0.9734  -0.9226
 9T9  H14  H  HCH2  0   0.239   5.1007   0.2683   0.6611
 9T9  H15  H  HCH2  0   0.205   5.8127  -1.9851  -0.2613
 9T9  H16  H  HCH2  0   0.247   6.1425  -1.1977  -1.8040
 9T9  H18  H  HCH2  0   0.197   8.3467  -2.5437  -0.7741
 9T9  H19  H  HCH2  0   0.239   8.3651  -1.3450  -2.0649
 9T9  H20  H  HCH2  0   0.235  10.6217  -1.6461  -1.0748
 9T9  H21  H  HCH2  0   0.227  10.0311   0.0048  -0.9307
 9T9  H23  H  HCH2  0   0.236   9.1778  -0.3814   2.6036
 9T9  H24  H  HCH2  0   0.228   9.1703   0.7597   1.2648
 9T9  H25  H  HCH2  0   0.240   6.9345  -0.0720   1.6271
 9T9  H26  H  HCH2  0   0.197   7.4386  -1.7528   1.5093
 9T9  H27  H  HCH3  0   0.231  11.1392  -2.8553   0.8861
 9T9  H28  H  HCH3  0   0.235  10.5392  -2.3159   2.4516
 9T9  H29  H  HCH3  0   0.205   9.4340  -3.0533   1.2912
 9T9  H30  H  HCH2  0   0.249  -6.7117  -5.3835   2.2790

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
 9T9  O25  C24  single    1.421  0.020  1.421
 9T9  O25  C20  single    1.357  0.020  1.357
 9T9  C24  O23  single    1.422  0.020  1.422
 9T9  C20  C21  aromatic  1.372  0.020  1.372
 9T9  C20  C19  aromatic  1.386  0.020  1.386
 9T9  C21  C22  aromatic  1.401  0.020  1.401
 9T9  C19  O23  single    1.355  0.020  1.355
 9T9  C19  C18  aromatic  1.372  0.020  1.372
 9T9  C22  C17  aromatic  1.387  0.020  1.387
 9T9  C18  C17  aromatic  1.404  0.020  1.404
 9T9  C17  C16  single    1.511  0.020  1.511
 9T9  C16  C11  single    1.490  0.020  1.490
 9T9  N31  C32  single    1.444  0.020  1.444
 9T9  N31  C2   single    1.344  0.020  1.344
 9T9  C32  C33  single    1.523  0.020  1.523
 9T9  C3   C2   aromatic  1.403  0.020  1.403
 9T9  C3   C4   aromatic  1.378  0.020  1.378
 9T9  C33  N34  single    1.446  0.020  1.446
 9T9  O7   C4   single    1.350  0.020  1.350
 9T9  O7   C8   single    1.346  0.020  1.346
 9T9  C2   C1   aromatic  1.411  0.020  1.411
 9T9  C11  C8   aromatic  1.372  0.020  1.372
 9T9  C11  N12  aromatic  1.364  0.020  1.364
 9T9  C4   C5   aromatic  1.416  0.020  1.416
 9T9  C40  N37  single    1.449  0.020  1.449
 9T9  C36  N37  single    1.452  0.020  1.452
 9T9  C36  C35  single    1.525  0.020  1.525
 9T9  C8   C9   aromatic  1.406  0.020  1.406
 9T9  C38  N37  single    1.452  0.020  1.452
 9T9  C38  C39  single    1.525  0.020  1.525
 9T9  N34  C35  single    1.455  0.020  1.455
 9T9  N34  C39  single    1.456  0.020  1.456
 9T9  C1   C6   aromatic  1.368  0.020  1.368
 9T9  N12  C13  aromatic  1.354  0.020  1.354
 9T9  C5   C6   aromatic  1.404  0.020  1.404
 9T9  C5   C10  single    1.466  0.020  1.466
 9T9  C9   C13  aromatic  1.394  0.020  1.394
 9T9  C9   C10  single    1.443  0.020  1.443
 9T9  C6   F30  single    1.334  0.020  1.334
 9T9  C13  C15  single    1.442  0.020  1.442
 9T9  C10  O14  double    1.225  0.020  1.225
 9T9  C15  N29  aromatic  1.305  0.020  1.305
 9T9  C15  S26  aromatic  1.730  0.020  1.730
 9T9  N29  C28  aromatic  1.358  0.020  1.358
 9T9  S26  C27  aromatic  1.713  0.020  1.713
 9T9  C28  C27  aromatic  1.359  0.020  1.359
 9T9  C1   H1   single    0.930  0.020  1.080
 9T9  C3   H2   single    0.930  0.020  1.080
 9T9  N12  H3   single    0.860  0.020  1.020
 9T9  C16  H4   single    0.970  0.020  1.090
 9T9  C16  H5   single    0.970  0.020  1.090
 9T9  C18  H6   single    0.930  0.020  1.080
 9T9  C21  H7   single    0.930  0.020  1.080
 9T9  C22  H8   single    0.930  0.020  1.080
 9T9  C24  H9   single    0.970  0.020  1.090
 9T9  C27  H10  single    0.930  0.020  1.080
 9T9  C28  H11  single    0.930  0.020  1.080
 9T9  N31  H12  single    0.860  0.020  1.020
 9T9  C32  H13  single    0.970  0.020  1.090
 9T9  C32  H14  single    0.970  0.020  1.090
 9T9  C33  H15  single    0.970  0.020  1.090
 9T9  C33  H16  single    0.970  0.020  1.090
 9T9  C35  H18  single    0.970  0.020  1.090
 9T9  C35  H19  single    0.970  0.020  1.090
 9T9  C36  H20  single    0.970  0.020  1.090
 9T9  C36  H21  single    0.970  0.020  1.090
 9T9  C38  H23  single    0.970  0.020  1.090
 9T9  C38  H24  single    0.970  0.020  1.090
 9T9  C39  H25  single    0.970  0.020  1.090
 9T9  C39  H26  single    0.970  0.020  1.090
 9T9  C40  H27  single    0.970  0.020  1.090
 9T9  C40  H28  single    0.970  0.020  1.090
 9T9  C40  H29  single    0.970  0.020  1.090
 9T9  C24  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
 9T9  H1   C1   C6   119.20  3.000
 9T9  H1   C1   C2   121.65  3.000
 9T9  C6   C1   C2   119.15  3.000
 9T9  N31  C2   C3   120.18  3.000
 9T9  C3   C2   C1   118.60  3.000
 9T9  N31  C2   C1   121.22  3.000
 9T9  H2   C3   C4   119.39  3.000
 9T9  H2   C3   C2   120.33  3.000
 9T9  C4   C3   C2   120.28  3.000
 9T9  O7   C4   C5   122.04  3.000
 9T9  C5   C4   C3   122.83  3.000
 9T9  O7   C4   C3   115.12  3.000
 9T9  C10  C5   C6   123.44  3.000
 9T9  C10  C5   C4   122.04  3.000
 9T9  C6   C5   C4   114.52  3.000
 9T9  F30  C6   C5   118.58  3.000
 9T9  F30  C6   C1   116.81  3.000
 9T9  C5   C6   C1   124.61  3.000
 9T9  C8   O7   C4   118.08  3.000
 9T9  C11  C8   C9   109.73  3.000
 9T9  C9   C8   O7   124.19  3.000
 9T9  C11  C8   O7   126.08  3.000
 9T9  C13  C9   C10  132.57  3.000
 9T9  C10  C9   C8   121.19  3.000
 9T9  C13  C9   C8   106.25  3.000
 9T9  O14  C10  C9   122.66  3.000
 9T9  O14  C10  C5   124.88  3.000
 9T9  C9   C10  C5   112.46  3.000
 9T9  C16  C11  N12  123.79  3.000
 9T9  N12  C11  C8   105.08  3.000
 9T9  C16  C11  C8   131.00  3.000
 9T9  H3   N12  C13  122.71  3.000
 9T9  H3   N12  C11  124.80  3.000
 9T9  C13  N12  C11  112.47  3.000
 9T9  C15  C13  N12  119.05  3.000
 9T9  C15  C13  C9   134.47  3.000
 9T9  N12  C13  C9   106.47  3.000
 9T9  N29  C15  S26  114.08  3.000
 9T9  S26  C15  C13  125.33  3.000
 9T9  N29  C15  C13  120.58  3.000
 9T9  H5   C16  H4   106.21  3.000
 9T9  H5   C16  C17  109.79  3.000
 9T9  H4   C16  C17  110.31  3.000
 9T9  H5   C16  C11  108.93  3.000
 9T9  H4   C16  C11  109.67  3.000
 9T9  C17  C16  C11  111.77  3.000
 9T9  C22  C17  C18  120.19  3.000
 9T9  C18  C17  C16  119.50  3.000
 9T9  C22  C17  C16  120.27  3.000
 9T9  H6   C18  C19  121.32  3.000
 9T9  H6   C18  C17  121.34  3.000
 9T9  C19  C18  C17  117.34  3.000
 9T9  O23  C19  C20  109.32  3.000
 9T9  O23  C19  C18  128.58  3.000
 9T9  C20  C19  C18  122.08  3.000
 9T9  O25  C20  C21  129.04  3.000
 9T9  C21  C20  C19  121.62  3.000
 9T9  O25  C20  C19  109.31  3.000
 9T9  H7   C21  C22  121.22  3.000
 9T9  H7   C21  C20  121.93  3.000
 9T9  C22  C21  C20  116.84  3.000
 9T9  H8   C22  C21  118.72  3.000
 9T9  H8   C22  C17  119.36  3.000
 9T9  C21  C22  C17  121.92  3.000
 9T9  C24  O23  C19  105.98  3.000
 9T9  H30  C24  H9   110.55  3.000
 9T9  H30  C24  O25  109.86  3.000
 9T9  H9   C24  O25  109.89  3.000
 9T9  H30  C24  O23  109.83  3.000
 9T9  H9   C24  O23  109.76  3.000
 9T9  O25  C24  O23  106.89  3.000
 9T9  C24  O25  C20  105.93  3.000
 9T9  C27  S26  C15   89.05  3.000
 9T9  H10  C27  C28  128.24  3.000
 9T9  H10  C27  S26  121.59  3.000
 9T9  C28  C27  S26  110.17  3.000
 9T9  H11  C28  N29  119.74  3.000
 9T9  H11  C28  C27  125.01  3.000
 9T9  N29  C28  C27  115.25  3.000
 9T9  C28  N29  C15  111.45  3.000
 9T9  H12  N31  C32  117.76  3.000
 9T9  H12  N31  C2   117.40  3.000
 9T9  C32  N31  C2   124.79  3.000
 9T9  H14  C32  H13  107.10  3.000
 9T9  H14  C32  C33  110.53  3.000
 9T9  H13  C32  C33  109.05  3.000
 9T9  H14  C32  N31  109.88  3.000
 9T9  H13  C32  N31  110.93  3.000
 9T9  C33  C32  N31  109.32  3.000
 9T9  H16  C33  H15  106.72  3.000
 9T9  H16  C33  N34  108.33  3.000
 9T9  H15  C33  N34  111.90  3.000
 9T9  H16  C33  C32  108.16  3.000
 9T9  H15  C33  C32  109.40  3.000
 9T9  N34  C33  C32  112.12  3.000
 9T9  C39  N34  C35  110.41  3.000
 9T9  C39  N34  C33  112.39  3.000
 9T9  C35  N34  C33  111.35  3.000
 9T9  H19  C35  H18  106.65  3.000
 9T9  H19  C35  C36  109.00  3.000
 9T9  H18  C35  C36  110.13  3.000
 9T9  H19  C35  N34  108.93  3.000
 9T9  H18  C35  N34  111.61  3.000
 9T9  C36  C35  N34  110.41  3.000
 9T9  H21  C36  H20  107.07  3.000
 9T9  H21  C36  N37  108.22  3.000
 9T9  H20  C36  N37  109.38  3.000
 9T9  H21  C36  C35  108.53  3.000
 9T9  H20  C36  C35  109.63  3.000
 9T9  N37  C36  C35  113.78  3.000
 9T9  C40  N37  C38  113.58  3.000
 9T9  C38  N37  C36  109.22  3.000
 9T9  C40  N37  C36  113.60  3.000
 9T9  H24  C38  H23  107.04  3.000
 9T9  H24  C38  C39  108.38  3.000
 9T9  H23  C38  C39  109.57  3.000
 9T9  H24  C38  N37  108.28  3.000
 9T9  H23  C38  N37  109.46  3.000
 9T9  C39  C38  N37  113.87  3.000
 9T9  H26  C39  H25  106.47  3.000
 9T9  H26  C39  C38  110.56  3.000
 9T9  H25  C39  C38  108.21  3.000
 9T9  H26  C39  N34  111.18  3.000
 9T9  H25  C39  N34  109.85  3.000
 9T9  C38  C39  N34  110.44  3.000
 9T9  H29  C40  H28  107.41  3.000
 9T9  H29  C40  H27  107.37  3.000
 9T9  H28  C40  H27  107.57  3.000
 9T9  H29  C40  N37  115.39  3.000
 9T9  H28  C40  N37  109.45  3.000
 9T9  H27  C40  N37  109.36  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
 9T9  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 9T9  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9T9  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 9T9  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 9T9  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 9T9  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 9T9  CONST_07  C13  N12  C11  C8      0.00   0.0  0
 9T9  CONST_08  N12  C13  C9   C8      0.00   0.0  0
 9T9  CONST_09  C15  C13  C9   C8    180.00   0.0  0
 9T9  CONST_10  N12  C11  C8   C9      0.00   0.0  0
 9T9  CONST_11  C11  N12  C13  C9      0.00   0.0  0
 9T9  CONST_12  N29  C15  C13  C9    180.00   0.0  0
 9T9  CONST_13  S26  C15  C13  C9      0.00   0.0  0
 9T9  CONST_14  C13  C9   C8   C11     0.00   0.0  0
 9T9  CONST_15  C15  C13  N12  C11   180.00   0.0  0
 9T9  CONST_16  N29  C15  C13  N12     0.00   0.0  0
 9T9  CONST_17  S26  C15  C13  N12   180.00   0.0  0
 9T9  CONST_18  C28  N29  C15  C13   180.00   0.0  0
 9T9  CONST_19  C27  S26  C15  C13   180.00   0.0  0
 9T9  CONST_20  C27  C28  N29  C15     0.00   0.0  0
 9T9  CONST_21  C28  C27  S26  C15     0.00   0.0  0
 9T9  CONST_22  C20  C21  C22  C17     0.00   0.0  0
 9T9  CONST_23  C20  C19  C18  C17     0.00   0.0  0
 9T9  CONST_24  C21  C20  C19  C18     0.00   0.0  0
 9T9  CONST_25  C21  C22  C17  C18     0.00   0.0  0
 9T9  CONST_26  C22  C21  C20  C19     0.00   0.0  0
 9T9  CONST_27  C22  C17  C18  C19     0.00   0.0  0
 9T9  CONST_28  C28  N29  C15  S26     0.00   0.0  0
 9T9  CONST_29  N29  C28  C27  S26     0.00   0.0  0
 9T9  CONST_30  N29  C15  S26  C27     0.00   0.0  0
 9T9  CONST_31  C15  C13  C9   C10     0.00   0.0  0
 9T9  CONST_32  F30  C6   C1   C2    180.00   0.0  0
 9T9  CONST_33  N31  C2   C3   C4    180.00   0.0  0
 9T9  CONST_34  F30  C6   C5   C4    180.00   0.0  0
 9T9  CONST_35  N31  C2   C1   C6    180.00   0.0  0
 9T9  CONST_36  C16  C11  C8   O7      0.00   0.0  0
 9T9  CONST_37  C16  C11  C8   C9    180.00   0.0  0
 9T9  CONST_38  F30  C6   C5   C10     0.00   0.0  0
 9T9  CONST_39  C16  C11  N12  C13   180.00   0.0  0
 9T9  CONST_40  C21  C22  C17  C16   180.00   0.0  0
 9T9  CONST_41  C19  C18  C17  C16   180.00   0.0  0
 9T9  CONST_42  H2   C3   C2   C1    180.00   0.0  0
 9T9  CONST_43  H1   C1   C2   C3    180.00   0.0  0
 9T9  CONST_44  H3   N12  C11  C8    180.00   0.0  0
 9T9  CONST_45  H11  C28  N29  C15   180.00   0.0  0
 9T9  CONST_46  H10  C27  S26  C15   180.00   0.0  0
 9T9  CONST_47  H7   C21  C22  C17   180.00   0.0  0
 9T9  CONST_48  H8   C22  C17  C18   180.00   0.0  0
 9T9  CONST_49  H6   C18  C19  C20   180.00   0.0  0
 9T9  CONST_50  C32  N31  C2   C1      0.00   0.0  0
 9T9  CONST_51  C32  N31  C2   C3    180.00   0.0  0
 9T9  CONST_52  H12  N31  C2   C1    180.00   0.0  0
 9T9  Var_01    C11  C8   O7   C4   -179.97  30.0  1
 9T9  Var_02    C9   C10  C5   C4     -0.51  30.0  1
 9T9  Var_03    C8   C9   C10  C5     -0.12  30.0  1
 9T9  Var_04    O25  C24  O23  C19   -15.57  30.0  1
 9T9  Var_05    O23  C24  O25  C20    15.62  30.0  1
 9T9  Var_06    N37  C36  C35  N34    56.00  30.0  1
 9T9  Var_07    N37  C38  C39  N34   -55.72  30.0  1
 9T9  Var_08    C38  N37  C36  C35   -52.67  30.0  1
 9T9  Var_09    C38  C39  N34  C35    56.54  30.0  1
 9T9  Var_10    C39  C38  N37  C36    52.55  30.0  1
 9T9  Var_11    C39  N34  C35  C36   -56.69  30.0  1
 9T9  Var_12    C17  C16  C11  C8     85.77  30.0  2
 9T9  Var_13    C22  C17  C16  C11   -93.66  30.0  2
 9T9  Var_14    C35  N34  C33  C32  -161.07  30.0  3
 9T9  Var_15    H27  C40  N37  C36    57.94  30.0  3
 9T9  Var_16    C33  C32  N31  C2    176.59  30.0  3
 9T9  Var_17    N34  C33  C32  N31  -179.80  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
 9T9  plan-1  C13  0.020
 9T9  plan-1  C15  0.020
 9T9  plan-1  S26  0.020
 9T9  plan-1  C27  0.020
 9T9  plan-1  C28  0.020
 9T9  plan-1  N29  0.020
 9T9  plan-1  H10  0.020
 9T9  plan-1  H11  0.020
 9T9  plan-2  C16  0.020
 9T9  plan-2  C17  0.020
 9T9  plan-2  C18  0.020
 9T9  plan-2  C19  0.020
 9T9  plan-2  C20  0.020
 9T9  plan-2  C21  0.020
 9T9  plan-2  C22  0.020
 9T9  plan-2  O23  0.020
 9T9  plan-2  O25  0.020
 9T9  plan-2  H6   0.020
 9T9  plan-2  H7   0.020
 9T9  plan-2  H8   0.020
 9T9  plan-3  O7   0.020
 9T9  plan-3  C8   0.020
 9T9  plan-3  C9   0.020
 9T9  plan-3  C10  0.020
 9T9  plan-3  C11  0.020
 9T9  plan-3  N12  0.020
 9T9  plan-3  C13  0.020
 9T9  plan-3  C15  0.020
 9T9  plan-3  C16  0.020
 9T9  plan-3  H3   0.020
 9T9  plan-4  C1   0.020
 9T9  plan-4  C2   0.020
 9T9  plan-4  C3   0.020
 9T9  plan-4  C4   0.020
 9T9  plan-4  C5   0.020
 9T9  plan-4  C6   0.020
 9T9  plan-4  O7   0.020
 9T9  plan-4  C10  0.020
 9T9  plan-4  F30  0.020
 9T9  plan-4  N31  0.020
 9T9  plan-4  H1   0.020
 9T9  plan-4  H2   0.020
 9T9  plan-5  C2   0.020
 9T9  plan-5  N31  0.020
 9T9  plan-5  C32  0.020
 9T9  plan-5  H12  0.020
 9T9  plan-6  C5   0.020
 9T9  plan-6  C9   0.020
 9T9  plan-6  C10  0.020
 9T9  plan-6  O14  0.020

