# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 22:13:34 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc4
#
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
 T35  T35  '2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid'  ligand  80  45  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T35
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
 T35  OAF  O  O     0  -0.423  -32.4897  14.2545   8.4200
 T35  CBF  C  C     0   0.530  -31.7510  13.5946   7.7375
 T35  OAI  O  OH1   0  -0.582  -30.5854  13.1207   8.1441
 T35  CBS  C  CT    0   0.073  -32.0913  13.1435   6.3152
 T35  CAD  C  CH3   0  -0.663  -32.7760  11.7803   6.4465
 T35  CAE  C  CH3   0  -0.670  -30.8906  13.0223   5.3795
 T35  OBD  O  O2    0  -0.482  -33.0958  13.9986   5.7936
 T35  CBK  C  CR6   0   0.396  -32.8876  15.2992   5.5062
 T35  CAP  C  CR16  0  -0.346  -31.7645  16.0491   5.8451
 T35  CAR  C  CR16  0  -0.311  -31.6887  17.3838   5.4738
 T35  CAO  C  CR16  0  -0.338  -33.9281  15.9186   4.8080
 T35  CAQ  C  CR16  0  -0.271  -33.8441  17.2481   4.4527
 T35  CBN  C  CR6   0   0.054  -32.7158  18.0053   4.7746
 T35  CBO  C  CR5   0   0.263  -32.5972  19.4001   4.3577
 T35  CAV  C  CR15  0  -0.502  -31.4160  20.1841   4.2574
 T35  NAY  N  N     0  -0.178  -33.6365  20.0852   3.9632
 T35  OBE  O  O     0  -0.341  -33.1765  21.3072   3.5867
 T35  CBP  C  CR5   0   0.471  -31.8530  21.3572   3.7577
 T35  CBQ  C  CH1   0  -0.071  -31.1320  22.5981   3.3603
 T35  CAW  C  CH2   0  -0.461  -31.7450  23.8828   3.8963
 T35  CAA  C  CH3   0  -0.679  -31.7484  23.9100   5.4190
 T35  OBC  O  O2    0  -0.466  -31.1398  22.5849   1.9198
 T35  CBH  C  C     0   0.812  -30.0591  22.9766   1.2739
 T35  OAH  O  O     0  -0.494  -29.1641  23.6147   1.7879
 T35  NBR  N  NT    0  -0.629  -30.0974  22.5581  -0.0377
 T35  CAX  C  CH2   0  -0.367  -31.1562  21.6250  -0.4386
 T35  CBI  C  CR6   0   0.116  -31.0970  20.3088   0.2931
 T35  CAM  C  CR16  0  -0.303  -32.2814  19.6786   0.6592
 T35  CAK  C  CR16  0  -0.232  -32.2613  18.4453   1.2931
 T35  CAJ  C  CR16  0  -0.259  -31.0520  17.8339   1.5909
 T35  CAL  C  CR16  0  -0.236  -29.8654  18.4593   1.2337
 T35  CAN  C  CR16  0  -0.299  -29.8873  19.6860   0.5830
 T35  CBG  C  C     0   0.770  -29.1576  22.9382  -1.0316
 T35  OAG  O  O     0  -0.476  -29.2919  22.5266  -2.1654
 T35  NAZ  N  NH1   0  -0.816  -28.1619  23.7527  -0.6257
 T35  CBJ  C  CR6   0   0.439  -27.1255  24.2946  -1.3915
 T35  CAT  C  CR16  0  -0.453  -26.9264  24.0509  -2.7402
 T35  CAS  C  CR16  0  -0.542  -26.2556  25.1387  -0.6839
 T35  CBL  C  CR6   0   0.430  -25.1926  25.7313  -1.3439
 T35  OBA  O  O2    0  -0.472  -24.3075  26.5519  -0.7514
 T35  CAB  C  CH3   0  -0.439  -24.4543  26.8295   0.6276
 T35  CAU  C  CR16  0  -0.500  -24.9766  25.5002  -2.7065
 T35  CBM  C  CR6   0   0.426  -25.8451  24.6633  -3.3864
 T35  OBB  O  O2    0  -0.473  -25.7282  24.3721  -4.6947
 T35  CAC  C  CH3   0  -0.437  -24.6646  24.9477  -5.4267
 T35  H1   H  HOH1  0   0.488  -30.4296  13.3607   9.0709
 T35  H2   H  HCH3  0   0.249  -32.0963  11.0511   6.8845
 T35  H3   H  HCH3  0   0.256  -33.6670  11.8404   7.0718
 T35  H4   H  HCH3  0   0.259  -33.0676  11.4209   5.4596
 T35  H5   H  HCH3  0   0.257  -30.2431  12.2076   5.6970
 T35  H6   H  HCH3  0   0.255  -31.2485  12.7854   4.3774
 T35  H7   H  HCH3  0   0.254  -30.2851  13.9235   5.3186
 T35  H8   H  HCR6  0   0.278  -30.9288  15.6360   6.3902
 T35  H9   H  HCR6  0   0.261  -30.8023  17.9389   5.7535
 T35  H10  H  HCR6  0   0.269  -34.8031  15.3407   4.5390
 T35  H11  H  HCR6  0   0.259  -34.6591  17.6973   3.9005
 T35  H12  H  HCR5  0   0.283  -30.4015  19.9033   4.4812
 T35  H13  H  HCH1  0   0.287  -30.1048  22.5050   3.7201
 T35  H14  H  HCH2  0   0.257  -31.1585  24.7210   3.5163
 T35  H15  H  HCH2  0   0.245  -32.7598  24.0048   3.5117
 T35  H16  H  HCH3  0   0.248  -32.1037  24.8749   5.7776
 T35  H17  H  HCH3  0   0.233  -32.3996  23.1438   5.8407
 T35  H18  H  HCH3  0   0.231  -30.7464  23.7555   5.8219
 T35  H19  H  HCH2  0   0.300  -31.0375  21.4566  -1.5052
 T35  H20  H  HCH2  0   0.280  -32.1323  22.0909  -0.3062
 T35  H21  H  HCR6  0   0.246  -33.2306  20.1579   0.4507
 T35  H22  H  HCR6  0   0.254  -33.1933  17.9712   1.5731
 T35  H23  H  HCR6  0   0.246  -31.0350  16.8813   2.1048
 T35  H24  H  HCR6  0   0.252  -28.9155  17.9915   1.4594
 T35  H25  H  HCR6  0   0.247  -28.9484  20.1543   0.3111
 T35  H26  H  HNH1  0   0.444  -28.1594  23.9937   0.3600
 T35  H27  H  HCR6  0   0.284  -27.5758  23.4064  -3.3080
 T35  H28  H  HCR6  0   0.287  -26.4343  25.3181   0.3679
 T35  H29  H  HCH3  0   0.262  -23.6397  27.4975   0.8961
 T35  H30  H  HCH3  0   0.230  -25.4029  27.3273   0.8442
 T35  H31  H  HCH3  0   0.230  -24.3834  25.9238   1.2352
 T35  H32  H  HCR6  0   0.282  -24.1379  25.9824  -3.1900
 T35  H33  H  HCH3  0   0.261  -24.7634  24.5886  -6.4481
 T35  H34  H  HCH3  0   0.229  -24.7160  26.0393  -5.4317
 T35  H35  H  HCH3  0   0.229  -23.6893  24.6426  -5.0390

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
 T35  CAC  OBB  single    1.414  0.020  1.414
 T35  OBB  CBM  single    1.345  0.020  1.345
 T35  CBM  CAT  aromatic  1.401  0.020  1.401
 T35  CBM  CAU  aromatic  1.385  0.020  1.385
 T35  CAT  CBJ  aromatic  1.385  0.020  1.385
 T35  CAU  CBL  aromatic  1.399  0.020  1.399
 T35  OAG  CBG  double    1.214  0.020  1.214
 T35  CAN  CAL  aromatic  1.389  0.020  1.389
 T35  CAN  CBI  aromatic  1.391  0.020  1.391
 T35  CAL  CAJ  aromatic  1.388  0.020  1.388
 T35  CBJ  NAZ  single    1.398  0.020  1.398
 T35  CBJ  CAS  aromatic  1.404  0.020  1.404
 T35  CBG  NAZ  single    1.349  0.020  1.349
 T35  CBG  NBR  single    1.420  0.020  1.420
 T35  CBL  CAS  aromatic  1.384  0.020  1.384
 T35  CBL  OBA  single    1.345  0.020  1.345
 T35  CAX  CBI  single    1.507  0.020  1.507
 T35  CAX  NBR  single    1.467  0.020  1.467
 T35  CBI  CAM  aromatic  1.391  0.020  1.391
 T35  CAJ  CAK  aromatic  1.387  0.020  1.387
 T35  OBA  CAB  single    1.414  0.020  1.414
 T35  NBR  CBH  single    1.377  0.020  1.377
 T35  CAM  CAK  aromatic  1.387  0.020  1.387
 T35  CBH  OAH  double    1.213  0.020  1.213
 T35  CBH  OBC  single    1.318  0.020  1.318
 T35  OBC  CBQ  single    1.441  0.020  1.441
 T35  CBQ  CBP  single    1.489  0.020  1.489
 T35  CBQ  CAW  single    1.521  0.020  1.521
 T35  OBE  CBP  aromatic  1.335  0.020  1.335
 T35  OBE  NAY  aromatic  1.359  0.020  1.359
 T35  CBP  CAV  aromatic  1.348  0.020  1.348
 T35  CAW  CAA  single    1.523  0.020  1.523
 T35  NAY  CBO  aromatic  1.306  0.020  1.306
 T35  CAV  CBO  aromatic  1.421  0.020  1.421
 T35  CAQ  CAO  aromatic  1.379  0.020  1.379
 T35  CAQ  CBN  aromatic  1.396  0.020  1.396
 T35  CBO  CBN  single    1.461  0.020  1.461
 T35  CAO  CBK  aromatic  1.398  0.020  1.398
 T35  CBN  CAR  aromatic  1.389  0.020  1.389
 T35  CBK  OBD  single    1.348  0.020  1.348
 T35  CBK  CAP  aromatic  1.392  0.020  1.392
 T35  CAR  CAP  aromatic  1.387  0.020  1.387
 T35  OBD  CBS  single    1.419  0.020  1.419
 T35  CAE  CBS  single    1.527  0.020  1.527
 T35  CBS  CAD  single    1.531  0.020  1.531
 T35  CBS  CBF  single    1.530  0.020  1.530
 T35  CBF  OAF  double    1.203  0.020  1.203
 T35  CBF  OAI  single    1.322  0.020  1.322
 T35  OAI  H1   single    0.850  0.020  0.980
 T35  CAD  H2   single    0.970  0.020  1.090
 T35  CAD  H3   single    0.970  0.020  1.090
 T35  CAD  H4   single    0.970  0.020  1.090
 T35  CAE  H5   single    0.970  0.020  1.090
 T35  CAE  H6   single    0.970  0.020  1.090
 T35  CAE  H7   single    0.970  0.020  1.090
 T35  CAP  H8   single    0.930  0.020  1.080
 T35  CAR  H9   single    0.930  0.020  1.080
 T35  CAO  H10  single    0.930  0.020  1.080
 T35  CAQ  H11  single    0.930  0.020  1.080
 T35  CAV  H12  single    0.930  0.020  1.080
 T35  CBQ  H13  single    0.970  0.020  1.090
 T35  CAW  H14  single    0.970  0.020  1.090
 T35  CAW  H15  single    0.970  0.020  1.090
 T35  CAA  H16  single    0.970  0.020  1.090
 T35  CAA  H17  single    0.970  0.020  1.090
 T35  CAA  H18  single    0.970  0.020  1.090
 T35  CAX  H19  single    0.970  0.020  1.090
 T35  CAX  H20  single    0.970  0.020  1.090
 T35  CAM  H21  single    0.930  0.020  1.080
 T35  CAK  H22  single    0.930  0.020  1.080
 T35  CAJ  H23  single    0.930  0.020  1.080
 T35  CAL  H24  single    0.930  0.020  1.080
 T35  CAN  H25  single    0.930  0.020  1.080
 T35  NAZ  H26  single    0.860  0.020  1.020
 T35  CAT  H27  single    0.930  0.020  1.080
 T35  CAS  H28  single    0.930  0.020  1.080
 T35  CAB  H29  single    0.970  0.020  1.090
 T35  CAB  H30  single    0.970  0.020  1.090
 T35  CAB  H31  single    0.970  0.020  1.090
 T35  CAU  H32  single    0.930  0.020  1.080
 T35  CAC  H33  single    0.970  0.020  1.090
 T35  CAC  H34  single    0.970  0.020  1.090
 T35  CAC  H35  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
 T35  CBS  CBF  OAI  112.09  3.000
 T35  OAI  CBF  OAF  124.30  3.000
 T35  CBS  CBF  OAF  123.53  3.000
 T35  H1   OAI  CBF  110.29  3.000
 T35  OBD  CBS  CAE  112.29  3.000
 T35  CAE  CBS  CAD  109.48  3.000
 T35  OBD  CBS  CAD  104.57  3.000
 T35  CAD  CBS  CBF  106.39  3.000
 T35  CAE  CBS  CBF  114.71  3.000
 T35  OBD  CBS  CBF  108.75  3.000
 T35  H4   CAD  H3   108.59  3.000
 T35  H4   CAD  H2   108.08  3.000
 T35  H3   CAD  H2   108.45  3.000
 T35  H4   CAD  CBS  109.61  3.000
 T35  H3   CAD  CBS  111.45  3.000
 T35  H2   CAD  CBS  110.59  3.000
 T35  H7   CAE  H6   108.14  3.000
 T35  H7   CAE  H5   107.79  3.000
 T35  H6   CAE  H5   107.52  3.000
 T35  H7   CAE  CBS  113.97  3.000
 T35  H6   CAE  CBS  108.80  3.000
 T35  H5   CAE  CBS  110.40  3.000
 T35  CBK  OBD  CBS  123.41  3.000
 T35  CAO  CBK  CAP  118.91  3.000
 T35  CAP  CBK  OBD  126.32  3.000
 T35  CAO  CBK  OBD  114.77  3.000
 T35  H8   CAP  CAR  117.44  3.000
 T35  H8   CAP  CBK  122.75  3.000
 T35  CAR  CAP  CBK  119.81  3.000
 T35  H9   CAR  CBN  120.40  3.000
 T35  H9   CAR  CAP  117.96  3.000
 T35  CBN  CAR  CAP  121.64  3.000
 T35  H10  CAO  CAQ  120.00  3.000
 T35  H10  CAO  CBK  119.29  3.000
 T35  CAQ  CAO  CBK  120.71  3.000
 T35  H11  CAQ  CBN  120.07  3.000
 T35  H11  CAQ  CAO  119.08  3.000
 T35  CBN  CAQ  CAO  120.85  3.000
 T35  CBO  CBN  CAQ  121.17  3.000
 T35  CBO  CBN  CAR  120.72  3.000
 T35  CAQ  CBN  CAR  118.08  3.000
 T35  NAY  CBO  CAV  110.54  3.000
 T35  CAV  CBO  CBN  127.90  3.000
 T35  NAY  CBO  CBN  121.51  3.000
 T35  H12  CAV  CBP  127.57  3.000
 T35  H12  CAV  CBO  128.68  3.000
 T35  CBP  CAV  CBO  103.70  3.000
 T35  OBE  NAY  CBO  106.62  3.000
 T35  CBP  OBE  NAY  109.49  3.000
 T35  CBQ  CBP  OBE  118.48  3.000
 T35  OBE  CBP  CAV  109.64  3.000
 T35  CBQ  CBP  CAV  131.85  3.000
 T35  H13  CBQ  OBC  109.49  3.000
 T35  H13  CBQ  CAW  109.57  3.000
 T35  OBC  CBQ  CAW  110.98  3.000
 T35  H13  CBQ  CBP  107.24  3.000
 T35  CAW  CBQ  CBP  114.49  3.000
 T35  OBC  CBQ  CBP  104.87  3.000
 T35  H15  CAW  H14  106.91  3.000
 T35  H15  CAW  CAA  110.37  3.000
 T35  H14  CAW  CAA  109.61  3.000
 T35  H15  CAW  CBQ  110.17  3.000
 T35  H14  CAW  CBQ  108.02  3.000
 T35  CAA  CAW  CBQ  111.62  3.000
 T35  H18  CAA  H17  107.83  3.000
 T35  H18  CAA  H16  107.67  3.000
 T35  H17  CAA  H16  107.49  3.000
 T35  H18  CAA  CAW  111.38  3.000
 T35  H17  CAA  CAW  112.05  3.000
 T35  H16  CAA  CAW  110.23  3.000
 T35  CBH  OBC  CBQ  118.86  3.000
 T35  NBR  CBH  OAH  125.71  3.000
 T35  OAH  CBH  OBC  123.59  3.000
 T35  NBR  CBH  OBC  110.70  3.000
 T35  CBG  NBR  CAX  117.18  3.000
 T35  CAX  NBR  CBH  118.26  3.000
 T35  CBG  NBR  CBH  124.54  3.000
 T35  H20  CAX  H19  106.46  3.000
 T35  H20  CAX  CBI  110.46  3.000
 T35  H19  CAX  CBI  109.70  3.000
 T35  H20  CAX  NBR  109.96  3.000
 T35  H19  CAX  NBR  106.74  3.000
 T35  CBI  CAX  NBR  113.24  3.000
 T35  CAN  CBI  CAM  118.87  3.000
 T35  CAM  CBI  CAX  119.35  3.000
 T35  CAN  CBI  CAX  121.75  3.000
 T35  H21  CAM  CAK  119.61  3.000
 T35  H21  CAM  CBI  119.66  3.000
 T35  CAK  CAM  CBI  120.73  3.000
 T35  H22  CAK  CAJ  120.13  3.000
 T35  H22  CAK  CAM  119.68  3.000
 T35  CAJ  CAK  CAM  120.17  3.000
 T35  H23  CAJ  CAL  120.35  3.000
 T35  H23  CAJ  CAK  120.22  3.000
 T35  CAL  CAJ  CAK  119.42  3.000
 T35  H24  CAL  CAN  119.55  3.000
 T35  H24  CAL  CAJ  120.11  3.000
 T35  CAN  CAL  CAJ  120.34  3.000
 T35  H25  CAN  CAL  119.05  3.000
 T35  H25  CAN  CBI  120.50  3.000
 T35  CAL  CAN  CBI  120.45  3.000
 T35  NAZ  CBG  OAG  124.58  3.000
 T35  NAZ  CBG  NBR  116.08  3.000
 T35  OAG  CBG  NBR  119.34  3.000
 T35  H26  NAZ  CBJ  115.99  3.000
 T35  H26  NAZ  CBG  115.95  3.000
 T35  CBJ  NAZ  CBG  128.06  3.000
 T35  CAS  CBJ  CAT  120.51  3.000
 T35  CAS  CBJ  NAZ  114.61  3.000
 T35  CAT  CBJ  NAZ  124.88  3.000
 T35  H27  CAT  CBM  118.95  3.000
 T35  H27  CAT  CBJ  122.15  3.000
 T35  CBM  CAT  CBJ  118.90  3.000
 T35  H28  CAS  CBL  121.28  3.000
 T35  H28  CAS  CBJ  119.18  3.000
 T35  CBL  CAS  CBJ  119.54  3.000
 T35  CAU  CBL  OBA  115.37  3.000
 T35  OBA  CBL  CAS  123.83  3.000
 T35  CAU  CBL  CAS  120.81  3.000
 T35  CAB  OBA  CBL  118.76  3.000
 T35  H31  CAB  H30  108.88  3.000
 T35  H31  CAB  H29  108.86  3.000
 T35  H30  CAB  H29  108.76  3.000
 T35  H31  CAB  OBA  111.88  3.000
 T35  H30  CAB  OBA  111.89  3.000
 T35  H29  CAB  OBA  106.48  3.000
 T35  H32  CAU  CBM  122.44  3.000
 T35  H32  CAU  CBL  118.79  3.000
 T35  CBM  CAU  CBL  118.77  3.000
 T35  OBB  CBM  CAU  123.63  3.000
 T35  CAU  CBM  CAT  121.47  3.000
 T35  OBB  CBM  CAT  114.90  3.000
 T35  CAC  OBB  CBM  118.73  3.000
 T35  H35  CAC  H34  108.81  3.000
 T35  H35  CAC  H33  108.80  3.000
 T35  H34  CAC  H33  108.75  3.000
 T35  H35  CAC  OBB  111.97  3.000
 T35  H34  CAC  OBB  111.94  3.000
 T35  H33  CAC  OBB  106.47  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
 T35  CONST_01  CBN  CAQ  CAO  CBK     0.00   0.0  0
 T35  CONST_02  CBN  CAR  CAP  CBK     0.00   0.0  0
 T35  CONST_03  CAQ  CAO  CBK  CAP     0.00   0.0  0
 T35  CONST_04  CAQ  CBN  CAR  CAP     0.00   0.0  0
 T35  CONST_05  CBO  CBN  CAR  CAP   180.00   0.0  0
 T35  CONST_06  CAO  CAQ  CBN  CAR     0.00   0.0  0
 T35  CONST_07  NAY  CBO  CBN  CAR   180.00   0.0  0
 T35  CONST_09  CAO  CBK  CAP  CAR     0.00   0.0  0
 T35  CONST_10  CBO  CBN  CAQ  CAO   180.00   0.0  0
 T35  CONST_13  OBE  NAY  CBO  CBN   180.00   0.0  0
 T35  CONST_14  CBP  CAV  CBO  CBN   180.00   0.0  0
 T35  CONST_15  CBP  OBE  NAY  CBO     0.00   0.0  0
 T35  CONST_16  OBE  CBP  CAV  CBO     0.00   0.0  0
 T35  CONST_17  NAY  OBE  CBP  CAV     0.00   0.0  0
 T35  CONST_18  OBE  NAY  CBO  CAV     0.00   0.0  0
 T35  CONST_19  CBP  CAV  CBO  NAY     0.00   0.0  0
 T35  CONST_20  CAJ  CAL  CAN  CBI     0.00   0.0  0
 T35  CONST_21  CAJ  CAK  CAM  CBI     0.00   0.0  0
 T35  CONST_22  CAL  CAN  CBI  CAM     0.00   0.0  0
 T35  CONST_23  CAL  CAJ  CAK  CAM     0.00   0.0  0
 T35  CONST_24  CAN  CAL  CAJ  CAK     0.00   0.0  0
 T35  CONST_25  CAN  CBI  CAM  CAK     0.00   0.0  0
 T35  CONST_26  CAU  CBM  CAT  CBJ     0.00   0.0  0
 T35  CONST_27  CAU  CBL  CAS  CBJ     0.00   0.0  0
 T35  CONST_28  CBL  CAU  CBM  CAT     0.00   0.0  0
 T35  CONST_29  CBL  CAS  CBJ  CAT     0.00   0.0  0
 T35  CONST_30  CBM  CAT  CBJ  CAS     0.00   0.0  0
 T35  CONST_31  CBM  CAU  CBL  CAS     0.00   0.0  0
 T35  CONST_32  CAQ  CAO  CBK  OBD   180.00   0.0  0
 T35  CONST_33  CAR  CAP  CBK  OBD   180.00   0.0  0
 T35  CONST_34  CBQ  CBP  CAV  CBO   180.00   0.0  0
 T35  CONST_35  CBQ  CBP  OBE  NAY   180.00   0.0  0
 T35  CONST_36  CAL  CAN  CBI  CAX   180.00   0.0  0
 T35  CONST_37  CAK  CAM  CBI  CAX   180.00   0.0  0
 T35  CONST_38  CBM  CAT  CBJ  NAZ   180.00   0.0  0
 T35  CONST_39  CBL  CAS  CBJ  NAZ   180.00   0.0  0
 T35  CONST_40  OBB  CBM  CAT  CBJ   180.00   0.0  0
 T35  CONST_41  OBA  CBL  CAS  CBJ   180.00   0.0  0
 T35  CONST_42  OBB  CBM  CAU  CBL   180.00   0.0  0
 T35  CONST_43  CBM  CAU  CBL  OBA   180.00   0.0  0
 T35  CONST_44  H11  CAQ  CAO  CBK   180.00   0.0  0
 T35  CONST_45  H9   CAR  CAP  CBK   180.00   0.0  0
 T35  CONST_46  H10  CAO  CBK  CAP   180.00   0.0  0
 T35  CONST_47  H8   CAP  CBK  CAO   180.00   0.0  0
 T35  CONST_48  H12  CAV  CBO  CBN     0.00   0.0  0
 T35  CONST_49  H24  CAL  CAN  CBI   180.00   0.0  0
 T35  CONST_50  H22  CAK  CAM  CBI   180.00   0.0  0
 T35  CONST_51  H25  CAN  CBI  CAM   180.00   0.0  0
 T35  CONST_52  H23  CAJ  CAK  CAM   180.00   0.0  0
 T35  CONST_53  H21  CAM  CAK  CAJ   180.00   0.0  0
 T35  CONST_54  H32  CAU  CBM  CAT   180.00   0.0  0
 T35  CONST_55  H28  CAS  CBJ  CAT   180.00   0.0  0
 T35  CONST_56  H27  CAT  CBJ  CAS   180.00   0.0  0
 T35  CONST_57  CAT  CBJ  NAZ  CBG     0.00   0.0  0
 T35  CONST_58  CAS  CBJ  NAZ  CBG   180.00   0.0  0
 T35  CONST_59  H26  NAZ  CBJ  CAT   180.00   0.0  0
 T35  CONST_60  CBJ  NAZ  CBG  OAG     0.00   0.0  0
 T35  CONST_61  CBJ  NAZ  CBG  NBR   180.00   0.0  0
 T35  CONST_62  OAG  CBG  NBR  CBH   180.00   0.0  0
 T35  CONST_63  OAG  CBG  NBR  CAX     0.00   0.0  0
 T35  CONST_64  NAZ  CBG  NBR  CBH     0.00   0.0  0
 T35  CONST_65  NAZ  CBG  NBR  CAX   180.00   0.0  0
 T35  CONST_66  H1   OAI  CBF  OAF     0.00   0.0  0
 T35  Var_01    CAO  CBK  OBD  CBS   170.33  30.0  2
 T35  Var_02    CAN  CBI  CAX  NBR   -38.98  30.0  2
 T35  Var_03    CAU  CBL  OBA  CAB  -179.67  30.0  2
 T35  Var_04    CBI  CAX  NBR  CBH   -61.61  30.0  1
 T35  Var_05    H29  CAB  OBA  CBL   179.58  30.0  3
 T35  Var_06    H33  CAC  OBB  CBM  -179.62  30.0  3
 T35  Var_07    OBD  CBS  CBF  OAF    21.47  30.0  2
 T35  Var_08    NBR  CBH  OBC  CBQ   163.27  30.0  1
 T35  Var_09    H5   CAE  CBS  CBF    67.31  30.0  3
 T35  Var_10    H2   CAD  CBS  CBF   -62.52  30.0  3
 T35  Var_11    H16  CAA  CAW  CBQ   174.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T35  chir_01  CBQ  OBC  CBP  CAW  positiv

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
 T35  plan-1  CBN  0.020
 T35  plan-1  CBO  0.020
 T35  plan-1  CAV  0.020
 T35  plan-1  NAY  0.020
 T35  plan-1  OBE  0.020
 T35  plan-1  CBP  0.020
 T35  plan-1  CBQ  0.020
 T35  plan-1  H12  0.020
 T35  plan-2  OAF  0.020
 T35  plan-2  CBF  0.020
 T35  plan-2  OAI  0.020
 T35  plan-2  CBS  0.020
 T35  plan-2  H1   0.020
 T35  plan-3  OBC  0.020
 T35  plan-3  CBH  0.020
 T35  plan-3  OAH  0.020
 T35  plan-3  NBR  0.020
 T35  plan-4  OBD  0.020
 T35  plan-4  CBK  0.020
 T35  plan-4  CAP  0.020
 T35  plan-4  CAR  0.020
 T35  plan-4  CAO  0.020
 T35  plan-4  CAQ  0.020
 T35  plan-4  CBN  0.020
 T35  plan-4  CBO  0.020
 T35  plan-4  H8   0.020
 T35  plan-4  H9   0.020
 T35  plan-4  H10  0.020
 T35  plan-4  H11  0.020
 T35  plan-5  CAX  0.020
 T35  plan-5  CBI  0.020
 T35  plan-5  CAM  0.020
 T35  plan-5  CAK  0.020
 T35  plan-5  CAJ  0.020
 T35  plan-5  CAL  0.020
 T35  plan-5  CAN  0.020
 T35  plan-5  H21  0.020
 T35  plan-5  H22  0.020
 T35  plan-5  H23  0.020
 T35  plan-5  H24  0.020
 T35  plan-5  H25  0.020
 T35  plan-6  NAZ  0.020
 T35  plan-6  CBJ  0.020
 T35  plan-6  CAT  0.020
 T35  plan-6  CAS  0.020
 T35  plan-6  CBL  0.020
 T35  plan-6  OBA  0.020
 T35  plan-6  CAU  0.020
 T35  plan-6  CBM  0.020
 T35  plan-6  OBB  0.020
 T35  plan-6  H27  0.020
 T35  plan-6  H28  0.020
 T35  plan-6  H32  0.020
 T35  plan-7  CBH  0.020
 T35  plan-7  NBR  0.020
 T35  plan-7  CAX  0.020
 T35  plan-7  CBG  0.020
 T35  plan-7  OAG  0.020
 T35  plan-7  NAZ  0.020
 T35  plan-7  CBJ  0.020
 T35  plan-7  H26  0.020

