# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:04:47 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1Oc2nc(Nc3ccc(cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C
#
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
 T95  T95  N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide  ligand  81  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T95
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
 T95  O12   O  O     0  -0.460  -4.9902   0.8910   0.7985
 T95  C7    C  C     0   0.513  -4.0299   1.3726   0.2228
 T95  N8    N  NH1   0  -0.738  -4.0243   2.6302  -0.2732
 T95  C9    C  CR6   0   0.220  -5.1250   3.5144  -0.1263
 T95  C33   C  CR6   0   0.104  -5.1019   4.4521   0.9079
 T95  C35   C  CH3   0  -0.724  -3.9511   4.5049   1.8691
 T95  C32   C  CR16  0  -0.345  -6.1775   5.3277   1.0280
 T95  C31   C  CR16  0  -0.221  -7.2438   5.2625   0.1443
 T95  C30   C  CR16  0  -0.345  -7.2486   4.3227  -0.8753
 T95  C29   C  CR6   0   0.104  -6.1890   3.4330  -1.0271
 T95  C34   C  CH3   0  -0.729  -6.1897   2.4137  -2.1275
 T95  C5    C  CR6   0  -0.289  -2.7564   0.6367   0.0298
 T95  C6    C  CR16  0  -0.011  -1.5211   1.2135   0.2713
 T95  N1    N  N     0  -0.465  -0.3667   0.5753   0.1724
 T95  C4    C  CR6   0   0.567  -2.6947  -0.7162  -0.3476
 T95  O10   O  O2    0  -0.486  -3.8387  -1.3299  -0.6475
 T95  C11   C  CR6   0   0.265  -3.8098  -2.6646  -0.9927
 T95  C25   C  CR6   0   0.365  -3.6162  -3.6220   0.0091
 T95  O26   O  O2    0  -0.457  -3.4182  -3.1493   1.2455
 T95  C27   C  CH2   0  -0.187  -3.0309  -4.0526   2.2729
 T95  C28   C  CH3   0  -0.678  -2.7634  -3.2485   3.5218
 T95  C24   C  CR16  0  -0.395  -3.6429  -4.9659  -0.3489
 T95  C23   C  CR16  0  -0.245  -3.8689  -5.3323  -1.6725
 T95  C22   C  CR16  0  -0.285  -4.0683  -4.3739  -2.6510
 T95  C21   C  CR16  0  -0.307  -4.0335  -3.0271  -2.3029
 T95  N3    N  N     0  -0.492  -1.5698  -1.3649  -0.4728
 T95  C2    C  CR6   0   0.600  -0.4395  -0.7014  -0.1979
 T95  N13   N  NH1   0  -0.752   0.6904  -1.4286  -0.3151
 T95  C14   C  CR6   0   0.314   2.0173  -1.0085  -0.1346
 T95  C19   C  CR16  0  -0.306   2.9224  -1.8934   0.4490
 T95  C18   C  CR16  0  -0.327   4.2527  -1.5556   0.6089
 T95  C17   C  CR6   0   0.358   4.7431  -0.3080   0.1964
 T95  C16   C  CR16  0  -0.360   3.8257   0.5660  -0.3982
 T95  C15   C  CR16  0  -0.267   2.4908   0.2253  -0.5617
 T95  N20   N  NT    0  -0.515   6.0784   0.0367   0.4071
 T95  C40   C  CH2   0  -0.317   6.4910   1.3760   0.0423
 T95  C39   C  CH2   0  -0.279   7.8509   1.6959   0.6324
 T95  N38   N  NT    0  -0.415   8.8457   0.7308   0.2147
 T95  C37   C  CH2   0  -0.292   8.4356  -0.5911   0.6399
 T95  C36   C  CH2   0  -0.304   7.0860  -0.9529   0.0517
 T95  C41   C  CH2   0  -0.292  10.1644   1.0974   0.6951
 T95  C42   C  CH2   0  -0.176  11.2986   0.3231   0.0573
 T95  O43   O  OH1   0  -0.669  11.3105   0.5638  -1.3312
 T95  HN8   H  HNH1  0   0.411  -3.2453   2.9303  -0.8405
 T95  H35   H  HCH3  0   0.245  -2.9955   4.6142   1.3547
 T95  H35A  H  HCH3  0   0.251  -4.0570   5.3423   2.5564
 T95  H35B  H  HCH3  0   0.249  -3.8911   3.5925   2.4653
 T95  H32   H  HCR6  0   0.250  -6.1789   6.0638   1.8223
 T95  H31   H  HCR6  0   0.255  -8.0745   5.9484   0.2498
 T95  H30   H  HCR6  0   0.250  -8.0840   4.2786  -1.5632
 T95  H34   H  HCH3  0   0.249  -6.2548   1.3999  -1.7292
 T95  H34A  H  HCH3  0   0.250  -7.0389   2.5607  -2.7930
 T95  H34B  H  HCH3  0   0.246  -5.2808   2.4646  -2.7281
 T95  H6    H  HCR6  0   0.274  -1.4620   2.2503   0.5885
 T95  H27   H  HCH2  0   0.225  -3.8243  -4.7856   2.4515
 T95  H27A  H  HCH2  0   0.225  -2.1333  -4.6014   1.9690
 T95  H28   H  HCH3  0   0.237  -2.4465  -3.9182   4.3207
 T95  H28A  H  HCH3  0   0.235  -1.9712  -2.5177   3.3598
 T95  H28B  H  HCH3  0   0.235  -3.6580  -2.7248   3.8588
 T95  H24   H  HCR6  0   0.284  -3.4974  -5.7391   0.3931
 T95  H23   H  HCR6  0   0.262  -3.8910  -6.3835  -1.9282
 T95  H22   H  HCR6  0   0.259  -4.2453  -4.6615  -3.6782
 T95  H21   H  HCR6  0   0.271  -4.1796  -2.2568  -3.0497
 T95  HN13  H  HNH1  0   0.407   0.5424  -2.4119  -0.4842
 T95  H19   H  HCR6  0   0.265   2.5801  -2.8609   0.7963
 T95  H18   H  HCR6  0   0.263   4.9053  -2.2712   1.0914
 T95  H16   H  HCR6  0   0.269   4.1405   1.5308  -0.7693
 T95  H15   H  HCR6  0   0.263   1.8302   0.9316  -1.0426
 T95  H40   H  HCH2  0   0.212   6.5260   1.5094  -1.0502
 T95  H40A  H  HCH2  0   0.251   5.7766   2.0987   0.4388
 T95  H39   H  HCH2  0   0.242   8.1472   2.6902   0.2913
 T95  H39A  H  HCH2  0   0.193   7.7621   1.7432   1.7321
 T95  H37   H  HCH2  0   0.244   9.1579  -1.3354   0.3008
 T95  H37A  H  HCH2  0   0.194   8.3845  -0.6655   1.7406
 T95  H36   H  HCH2  0   0.254   6.8026  -1.9324   0.4304
 T95  H36A  H  HCH2  0   0.215   7.1771  -1.0388  -1.0410
 T95  H41   H  HCH2  0   0.234  10.3130   2.1614   0.4895
 T95  H41A  H  HCH2  0   0.197  10.2516   0.9786   1.7889
 T95  H42   H  HCH2  0   0.206  12.2281   0.6546   0.5374
 T95  H42A  H  HCH2  0   0.197  11.2041  -0.7477   0.2791
 T95  HO43  H  HOH1  0   0.452  12.0717   0.1110  -1.7045

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
 T95  O12  C7    double    1.219  0.020  1.219
 T95  C7   N8    single    1.352  0.020  1.352
 T95  C7   C5    single    1.483  0.020  1.483
 T95  N8   C9    single    1.420  0.020  1.420
 T95  C9   C33   aromatic  1.396  0.020  1.396
 T95  C9   C29   aromatic  1.397  0.020  1.397
 T95  C33  C35   single    1.500  0.020  1.500
 T95  C33  C32   aromatic  1.392  0.020  1.392
 T95  C32  C31   aromatic  1.386  0.020  1.386
 T95  C31  C30   aromatic  1.387  0.020  1.387
 T95  C30  C29   aromatic  1.392  0.020  1.392
 T95  C29  C34   single    1.500  0.020  1.500
 T95  C5   C6    aromatic  1.385  0.020  1.385
 T95  C5   C4    aromatic  1.406  0.020  1.406
 T95  C6   N1    aromatic  1.323  0.020  1.323
 T95  N1   C2    aromatic  1.331  0.020  1.331
 T95  C4   O10   single    1.332  0.020  1.332
 T95  C4   N3    aromatic  1.305  0.020  1.305
 T95  O10  C11   single    1.379  0.020  1.379
 T95  C11  C25   aromatic  1.399  0.020  1.399
 T95  C11  C21   aromatic  1.378  0.020  1.378
 T95  C25  O26   single    1.338  0.020  1.338
 T95  C25  C24   aromatic  1.391  0.020  1.391
 T95  O26  C27   single    1.422  0.020  1.422
 T95  C27  C28   single    1.509  0.020  1.509
 T95  C24  C23   aromatic  1.392  0.020  1.392
 T95  C23  C22   aromatic  1.384  0.020  1.384
 T95  C22  C21   aromatic  1.391  0.020  1.391
 T95  N3   C2    aromatic  1.339  0.020  1.339
 T95  C2   N13   single    1.349  0.020  1.349
 T95  N13  C14   single    1.404  0.020  1.404
 T95  C14  C19   aromatic  1.394  0.020  1.394
 T95  C14  C15   aromatic  1.389  0.020  1.389
 T95  C19  C18   aromatic  1.382  0.020  1.382
 T95  C18  C17   aromatic  1.403  0.020  1.403
 T95  C17  C16   aromatic  1.400  0.020  1.400
 T95  C17  N20   single    1.395  0.020  1.395
 T95  C16  C15   aromatic  1.387  0.020  1.387
 T95  N20  C40   single    1.448  0.020  1.448
 T95  N20  C36   single    1.456  0.020  1.456
 T95  C40  C39   single    1.516  0.020  1.516
 T95  C39  N38   single    1.448  0.020  1.448
 T95  N38  C37   single    1.448  0.020  1.448
 T95  N38  C41   single    1.451  0.020  1.451
 T95  C37  C36   single    1.516  0.020  1.516
 T95  C41  C42   single    1.514  0.020  1.514
 T95  C42  O43   single    1.409  0.020  1.409
 T95  N8   HN8   single    0.860  0.020  1.020
 T95  C35  H35   single    0.970  0.020  1.090
 T95  C35  H35A  single    0.970  0.020  1.090
 T95  C35  H35B  single    0.970  0.020  1.090
 T95  C32  H32   single    0.930  0.020  1.080
 T95  C31  H31   single    0.930  0.020  1.080
 T95  C30  H30   single    0.930  0.020  1.080
 T95  C34  H34   single    0.970  0.020  1.090
 T95  C34  H34A  single    0.970  0.020  1.090
 T95  C34  H34B  single    0.970  0.020  1.090
 T95  C6   H6    single    0.930  0.020  1.080
 T95  C27  H27   single    0.970  0.020  1.090
 T95  C27  H27A  single    0.970  0.020  1.090
 T95  C28  H28   single    0.970  0.020  1.090
 T95  C28  H28A  single    0.970  0.020  1.090
 T95  C28  H28B  single    0.970  0.020  1.090
 T95  C24  H24   single    0.930  0.020  1.080
 T95  C23  H23   single    0.930  0.020  1.080
 T95  C22  H22   single    0.930  0.020  1.080
 T95  C21  H21   single    0.930  0.020  1.080
 T95  N13  HN13  single    0.860  0.020  1.020
 T95  C19  H19   single    0.930  0.020  1.080
 T95  C18  H18   single    0.930  0.020  1.080
 T95  C16  H16   single    0.930  0.020  1.080
 T95  C15  H15   single    0.930  0.020  1.080
 T95  C40  H40   single    0.970  0.020  1.090
 T95  C40  H40A  single    0.970  0.020  1.090
 T95  C39  H39   single    0.970  0.020  1.090
 T95  C39  H39A  single    0.970  0.020  1.090
 T95  C37  H37   single    0.970  0.020  1.090
 T95  C37  H37A  single    0.970  0.020  1.090
 T95  C36  H36   single    0.970  0.020  1.090
 T95  C36  H36A  single    0.970  0.020  1.090
 T95  C41  H41   single    0.970  0.020  1.090
 T95  C41  H41A  single    0.970  0.020  1.090
 T95  C42  H42   single    0.970  0.020  1.090
 T95  C42  H42A  single    0.970  0.020  1.090
 T95  O43  HO43  single    0.850  0.020  0.980

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
 T95  C5    C7   N8    114.22  3.000
 T95  C5    C7   O12   122.80  3.000
 T95  N8    C7   O12   122.97  3.000
 T95  HN8   N8   C9    118.12  3.000
 T95  HN8   N8   C7    119.08  3.000
 T95  C9    N8   C7    122.57  3.000
 T95  C29   C9   C33   121.98  3.000
 T95  C29   C9   N8    119.19  3.000
 T95  C33   C9   N8    118.83  3.000
 T95  C32   C33  C35   121.01  3.000
 T95  C32   C33  C9    118.27  3.000
 T95  C35   C33  C9    120.72  3.000
 T95  H35B  C35  H35A  107.67  3.000
 T95  H35B  C35  H35   107.05  3.000
 T95  H35A  C35  H35   107.82  3.000
 T95  H35B  C35  C33   111.26  3.000
 T95  H35A  C35  C33   110.91  3.000
 T95  H35   C35  C33   111.93  3.000
 T95  H32   C32  C31   119.90  3.000
 T95  H32   C32  C33   119.46  3.000
 T95  C31   C32  C33   120.64  3.000
 T95  H31   C31  C30   119.90  3.000
 T95  H31   C31  C32   119.89  3.000
 T95  C30   C31  C32   120.21  3.000
 T95  H30   C30  C29   119.47  3.000
 T95  H30   C30  C31   119.82  3.000
 T95  C29   C30  C31   120.72  3.000
 T95  C34   C29  C30   120.93  3.000
 T95  C34   C29  C9    120.88  3.000
 T95  C30   C29  C9    118.19  3.000
 T95  H34B  C34  H34A  107.89  3.000
 T95  H34B  C34  H34   107.10  3.000
 T95  H34A  C34  H34   107.58  3.000
 T95  H34B  C34  C29   111.83  3.000
 T95  H34A  C34  C29   110.92  3.000
 T95  H34   C34  C29   111.32  3.000
 T95  C4    C5   C6    114.12  3.000
 T95  C4    C5   C7    123.37  3.000
 T95  C6    C5   C7    122.45  3.000
 T95  H6    C6   N1    115.79  3.000
 T95  H6    C6   C5    119.82  3.000
 T95  N1    C6   C5    124.37  3.000
 T95  C2    N1   C6    115.84  3.000
 T95  N3    C4   O10   119.33  3.000
 T95  N3    C4   C5    122.83  3.000
 T95  O10   C4   C5    117.77  3.000
 T95  C11   O10  C4    118.96  3.000
 T95  C21   C11  C25   121.56  3.000
 T95  C21   C11  O10   119.30  3.000
 T95  C25   C11  O10   119.08  3.000
 T95  C24   C25  O26   125.57  3.000
 T95  C24   C25  C11   118.30  3.000
 T95  O26   C25  C11   116.12  3.000
 T95  C27   O26  C25   118.91  3.000
 T95  H27A  C27  H27   107.68  3.000
 T95  H27A  C27  C28   110.57  3.000
 T95  H27   C27  C28   110.50  3.000
 T95  H27A  C27  O26   109.94  3.000
 T95  H27   C27  O26   110.23  3.000
 T95  C28   C27  O26   107.93  3.000
 T95  H28B  C28  H28A  108.68  3.000
 T95  H28B  C28  H28   107.90  3.000
 T95  H28A  C28  H28   108.05  3.000
 T95  H28B  C28  C27   111.49  3.000
 T95  H28A  C28  C27   111.28  3.000
 T95  H28   C28  C27   109.32  3.000
 T95  H24   C24  C23   119.09  3.000
 T95  H24   C24  C25   120.77  3.000
 T95  C23   C24  C25   120.14  3.000
 T95  H23   C23  C22   120.17  3.000
 T95  H23   C23  C24   118.94  3.000
 T95  C22   C23  C24   120.89  3.000
 T95  H22   C22  C21   119.95  3.000
 T95  H22   C22  C23   120.73  3.000
 T95  C21   C22  C23   119.32  3.000
 T95  H21   C21  C22   120.84  3.000
 T95  H21   C21  C11   119.38  3.000
 T95  C22   C21  C11   119.78  3.000
 T95  C2    N3   C4    117.50  3.000
 T95  N13   C2   N3    114.97  3.000
 T95  N13   C2   N1    119.69  3.000
 T95  N3    C2   N1    125.34  3.000
 T95  HN13  N13  C14   116.87  3.000
 T95  HN13  N13  C2    114.66  3.000
 T95  C14   N13  C2    128.28  3.000
 T95  C15   C14  C19   118.12  3.000
 T95  C15   C14  N13   123.28  3.000
 T95  C19   C14  N13   118.54  3.000
 T95  H19   C19  C18   119.03  3.000
 T95  H19   C19  C14   119.73  3.000
 T95  C18   C19  C14   121.23  3.000
 T95  H18   C18  C17   120.57  3.000
 T95  H18   C18  C19   118.07  3.000
 T95  C17   C18  C19   121.33  3.000
 T95  N20   C17  C16   122.50  3.000
 T95  N20   C17  C18   120.66  3.000
 T95  C16   C17  C18   116.82  3.000
 T95  H16   C16  C15   117.33  3.000
 T95  H16   C16  C17   120.83  3.000
 T95  C15   C16  C17   121.83  3.000
 T95  H15   C15  C16   118.71  3.000
 T95  H15   C15  C14   120.62  3.000
 T95  C16   C15  C14   120.66  3.000
 T95  C36   N20  C40   111.71  3.000
 T95  C36   N20  C17   117.22  3.000
 T95  C40   N20  C17   117.59  3.000
 T95  H40A  C40  H40   107.53  3.000
 T95  H40A  C40  C39   107.83  3.000
 T95  H40   C40  C39   109.39  3.000
 T95  H40A  C40  N20   109.54  3.000
 T95  H40   C40  N20   111.78  3.000
 T95  C39   C40  N20   110.64  3.000
 T95  H39A  C39  H39   107.08  3.000
 T95  H39A  C39  N38   111.79  3.000
 T95  H39   C39  N38   109.29  3.000
 T95  H39A  C39  C40   108.93  3.000
 T95  H39   C39  C40   108.29  3.000
 T95  N38   C39  C40   111.31  3.000
 T95  C41   N38  C37   113.01  3.000
 T95  C41   N38  C39   111.14  3.000
 T95  C37   N38  C39   109.23  3.000
 T95  H37A  C37  H37   107.12  3.000
 T95  H37A  C37  C36   109.23  3.000
 T95  H37   C37  C36   107.81  3.000
 T95  H37A  C37  N38   111.55  3.000
 T95  H37   C37  N38   110.12  3.000
 T95  C36   C37  N38   110.86  3.000
 T95  H36A  C36  H36   107.29  3.000
 T95  H36A  C36  C37   109.28  3.000
 T95  H36   C36  C37   108.17  3.000
 T95  H36A  C36  N20   110.66  3.000
 T95  H36   C36  N20   110.29  3.000
 T95  C37   C36  N20   111.05  3.000
 T95  H41A  C41  H41   106.28  3.000
 T95  H41A  C41  C42   107.65  3.000
 T95  H41   C41  C42   108.45  3.000
 T95  H41A  C41  N38   111.89  3.000
 T95  H41   C41  N38   107.88  3.000
 T95  C42   C41  N38   114.34  3.000
 T95  H42A  C42  H42   106.21  3.000
 T95  H42A  C42  O43   111.50  3.000
 T95  H42   C42  O43   111.86  3.000
 T95  H42A  C42  C41   110.44  3.000
 T95  H42   C42  C41   107.19  3.000
 T95  O43   C42  C41   109.51  3.000
 T95  HO43  O43  C42   108.00  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
 T95  CONST_01  C31  C32  C33  C9      0.00   0.0  0
 T95  CONST_02  C31  C30  C29  C9      0.00   0.0  0
 T95  CONST_03  C30  C29  C9   C33     0.00   0.0  0
 T95  CONST_04  C30  C31  C32  C33     0.00   0.0  0
 T95  CONST_05  C29  C9   C33  C32     0.00   0.0  0
 T95  CONST_06  C29  C30  C31  C32     0.00   0.0  0
 T95  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 T95  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 T95  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 T95  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 T95  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 T95  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 T95  CONST_13  C23  C24  C25  C11     0.00   0.0  0
 T95  CONST_14  C23  C22  C21  C11     0.00   0.0  0
 T95  CONST_15  C22  C21  C11  C25     0.00   0.0  0
 T95  CONST_16  C22  C23  C24  C25     0.00   0.0  0
 T95  CONST_17  C21  C11  C25  C24     0.00   0.0  0
 T95  CONST_18  C21  C22  C23  C24     0.00   0.0  0
 T95  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 T95  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 T95  CONST_21  C16  C15  C14  C19     0.00   0.0  0
 T95  CONST_22  C16  C17  C18  C19     0.00   0.0  0
 T95  CONST_23  C15  C14  C19  C18     0.00   0.0  0
 T95  CONST_24  C15  C16  C17  C18     0.00   0.0  0
 T95  CONST_25  N20  C17  C18  C19   180.00   0.0  0
 T95  CONST_26  N20  C17  C16  C15   180.00   0.0  0
 T95  CONST_27  N1   C6   C5   C7    180.00   0.0  0
 T95  CONST_28  N3   C4   C5   C7    180.00   0.0  0
 T95  CONST_29  C32  C33  C9   N8    180.00   0.0  0
 T95  CONST_30  C30  C29  C9   N8    180.00   0.0  0
 T95  CONST_31  C34  C29  C9   C33   180.00   0.0  0
 T95  CONST_32  C29  C9   C33  C35   180.00   0.0  0
 T95  CONST_33  C31  C32  C33  C35   180.00   0.0  0
 T95  CONST_34  C34  C29  C30  C31   180.00   0.0  0
 T95  CONST_35  O10  C4   C5   C6    180.00   0.0  0
 T95  CONST_36  N13  C2   N1   C6    180.00   0.0  0
 T95  CONST_37  N13  C2   N3   C4    180.00   0.0  0
 T95  CONST_38  C2   N3   C4   O10   180.00   0.0  0
 T95  CONST_39  C24  C25  C11  O10   180.00   0.0  0
 T95  CONST_40  C22  C21  C11  O10   180.00   0.0  0
 T95  CONST_41  C21  C11  C25  O26   180.00   0.0  0
 T95  CONST_42  C23  C24  C25  O26   180.00   0.0  0
 T95  CONST_43  C18  C19  C14  N13   180.00   0.0  0
 T95  CONST_44  C16  C15  C14  N13   180.00   0.0  0
 T95  CONST_45  H32  C32  C33  C9    180.00   0.0  0
 T95  CONST_46  H30  C30  C29  C9    180.00   0.0  0
 T95  CONST_47  H31  C31  C32  C33   180.00   0.0  0
 T95  CONST_48  H6   C6   C5   C4    180.00   0.0  0
 T95  CONST_49  H24  C24  C25  C11   180.00   0.0  0
 T95  CONST_50  H22  C22  C21  C11   180.00   0.0  0
 T95  CONST_51  H21  C21  C11  C25   180.00   0.0  0
 T95  CONST_52  H23  C23  C24  C25   180.00   0.0  0
 T95  CONST_53  H18  C18  C19  C14   180.00   0.0  0
 T95  CONST_54  H16  C16  C15  C14   180.00   0.0  0
 T95  CONST_55  H15  C15  C14  C19   180.00   0.0  0
 T95  CONST_56  H19  C19  C18  C17   180.00   0.0  0
 T95  CONST_57  C5   C7   N8   C9    180.00   0.0  0
 T95  CONST_61  C9   N8   C7   O12     0.00   0.0  0
 T95  Var_01    C40  N20  C17  C18  -175.67  30.0  2
 T95  Var_02    C39  C40  N20  C17   166.34  30.0  1
 T95  Var_03    C37  C36  N20  C17  -166.04  30.0  1
 T95  Var_04    N38  C39  C40  N20    56.90  30.0  1
 T95  Var_05    N38  C37  C36  N20   -56.55  30.0  1
 T95  Var_06    C37  N38  C39  C40   -59.09  30.0  1
 T95  Var_07    C36  C37  N38  C39    58.73  30.0  1
 T95  Var_08    C14  N13  C2   N1     -2.27  30.0  2
 T95  Var_09    C25  C11  O10  C4     74.83  30.0  2
 T95  Var_10    N3   C4   O10  C11     4.51  30.0  2
 T95  Var_11    C19  C14  N13  C2    143.44  30.0  2
 T95  Var_12    C6   C5   C7   O12  -134.19  30.0  2
 T95  Var_13    C24  C25  O26  C27     8.65  30.0  2
 T95  Var_14    C42  C41  N38  C39  -167.17  30.0  3
 T95  Var_15    H35  C35  C33  C9     54.92  30.0  2
 T95  Var_16    H34  C34  C29  C9     66.22  30.0  2
 T95  Var_17    C28  C27  O26  C25   175.25  30.0  3
 T95  Var_18    O43  C42  C41  N38    61.24  30.0  3
 T95  Var_19    H28  C28  C27  O26  -178.98  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
 T95  plan-1  N8   0.020
 T95  plan-1  C9   0.020
 T95  plan-1  C33  0.020
 T95  plan-1  C35  0.020
 T95  plan-1  C32  0.020
 T95  plan-1  C31  0.020
 T95  plan-1  C30  0.020
 T95  plan-1  C29  0.020
 T95  plan-1  C34  0.020
 T95  plan-1  H32  0.020
 T95  plan-1  H31  0.020
 T95  plan-1  H30  0.020
 T95  plan-2  C7   0.020
 T95  plan-2  C5   0.020
 T95  plan-2  C6   0.020
 T95  plan-2  N1   0.020
 T95  plan-2  C4   0.020
 T95  plan-2  O10  0.020
 T95  plan-2  N3   0.020
 T95  plan-2  C2   0.020
 T95  plan-2  N13  0.020
 T95  plan-2  H6   0.020
 T95  plan-3  O10  0.020
 T95  plan-3  C11  0.020
 T95  plan-3  C25  0.020
 T95  plan-3  O26  0.020
 T95  plan-3  C24  0.020
 T95  plan-3  C23  0.020
 T95  plan-3  C22  0.020
 T95  plan-3  C21  0.020
 T95  plan-3  H24  0.020
 T95  plan-3  H23  0.020
 T95  plan-3  H22  0.020
 T95  plan-3  H21  0.020
 T95  plan-4  N13  0.020
 T95  plan-4  C14  0.020
 T95  plan-4  C19  0.020
 T95  plan-4  C18  0.020
 T95  plan-4  C17  0.020
 T95  plan-4  C16  0.020
 T95  plan-4  C15  0.020
 T95  plan-4  N20  0.020
 T95  plan-4  H19  0.020
 T95  plan-4  H18  0.020
 T95  plan-4  H16  0.020
 T95  plan-4  H15  0.020
 T95  plan-5  O12  0.020
 T95  plan-5  C7   0.020
 T95  plan-5  N8   0.020
 T95  plan-5  C9   0.020
 T95  plan-5  C5   0.020
 T95  plan-5  HN8  0.020

