# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 23:13:21 2020
#   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  79  45  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.590   6.4242   3.7122  -2.2124
 T35  CBF  C  C      0   0.400   7.4674   3.0438  -2.2973
 T35  OAI  O  OC    -1  -0.593   7.9956   2.5863  -3.3276
 T35  CBS  C  CT     0   0.080   8.2375   2.8075  -0.9636
 T35  CAD  C  CH3    0  -0.660   9.1999   1.6265  -0.9884
 T35  CAE  C  CH3    0  -0.671   9.0168   4.0853  -0.6630
 T35  OBD  O  O2     0  -0.486   7.3276   2.6852   0.1428
 T35  CBK  C  CR6    0   0.401   6.3441   1.7819   0.1665
 T35  CAP  C  CR16   0  -0.349   5.5559   1.7791   1.3224
 T35  CAR  C  CR16   0  -0.304   4.5146   0.8843   1.4688
 T35  CAO  C  CR16   0  -0.348   6.0557   0.8504  -0.8364
 T35  CAQ  C  CR16   0  -0.281   5.0088  -0.0396  -0.6771
 T35  CBN  C  CR6    0   0.029   4.2179  -0.0443   0.4710
 T35  CBO  C  CR5    0   0.265   3.1121  -0.9864   0.6280
 T35  CAV  C  CR15   0  -0.532   2.2471  -1.1527   1.7471
 T35  NAY  N  N      0  -0.184   2.7891  -1.8228  -0.3229
 T35  OBE  O  O      0  -0.338   1.7354  -2.5488   0.1360
 T35  CBP  C  CR5    0   0.461   1.4155  -2.1450   1.3674
 T35  CBQ  C  CH1    0  -0.077   0.2866  -2.8333   2.0559
 T35  CAW  C  CH2    0  -0.441   0.4684  -4.3421   2.1406
 T35  CAA  C  CH3    0  -0.680  -0.6105  -5.0208   2.9716
 T35  OBC  O  O2     0  -0.470  -0.9236  -2.5982   1.3267
 T35  CBH  C  C      0   0.787  -1.5551  -1.4441   1.5086
 T35  OAH  O  O      0  -0.476  -1.1970  -0.5739   2.2626
 T35  NBR  N  NT     0  -0.611  -2.6528  -1.3686   0.6908
 T35  CAX  C  CH2    0  -0.397  -2.9833  -2.4380  -0.2528
 T35  CBI  C  CR6    0   0.134  -3.3793  -3.7303   0.4163
 T35  CAM  C  CR16   0  -0.291  -4.1837  -3.7400   1.5513
 T35  CAK  C  CR16   0  -0.242  -4.5699  -4.9413   2.1294
 T35  CAJ  C  CR16   0  -0.266  -4.1617  -6.1477   1.5754
 T35  CAL  C  CR16   0  -0.242  -3.3625  -6.1438   0.4407
 T35  CAN  C  CR16   0  -0.298  -2.9709  -4.9408  -0.1314
 T35  CBG  C  C      0   0.694  -3.5211  -0.2555   0.8567
 T35  OAG  O  O      0  -0.436  -3.9635   0.0616   1.9349
 T35  NAZ  N  NH1    0  -0.754  -3.7806   0.3618  -0.3188
 T35  CBJ  C  CR6    0   0.426  -4.6992   1.3821  -0.5913
 T35  CAT  C  CR16   0  -0.486  -4.6750   1.8852  -1.8904
 T35  CAS  C  CR16   0  -0.454  -5.6029   1.8759   0.3416
 T35  CBL  C  CR6    0   0.447  -6.4851   2.8829  -0.0481
 T35  OBA  O  O2     0  -0.474  -7.3292   3.3059   0.9098
 T35  CAB  C  CH3    0  -0.440  -8.2472   4.3376   0.6071
 T35  CAU  C  CR16   0  -0.550  -6.4774   3.4025  -1.3401
 T35  CBM  C  CR6    0   0.435  -5.5610   2.8900  -2.2580
 T35  OBB  O  O2     0  -0.474  -5.4692   3.3162  -3.5294
 T35  CAC  C  CH3    0  -0.439  -6.3565   4.3218  -3.9791
 T35  H2   H  HCH3   0   0.234   9.9541   1.7815  -1.7567
 T35  H3   H  HCH3   0   0.222   9.7141   1.5401  -0.0293
 T35  H4   H  HCH3   0   0.234   8.7159   0.6727  -1.1955
 T35  H5   H  HCH3   0   0.231   9.7462   4.2669  -1.4526
 T35  H6   H  HCH3   0   0.237   8.3553   4.9501  -0.6078
 T35  H7   H  HCH3   0   0.232   9.5602   4.0035   0.2806
 T35  H8   H  HCR6   0   0.261   5.7678   2.4931   2.1084
 T35  H9   H  HCR6   0   0.251   3.9287   0.9186   2.3785
 T35  H10  H  HCR6   0   0.277   6.6332   0.7957  -1.7469
 T35  H11  H  HCR6   0   0.257   4.8104  -0.7477  -1.4713
 T35  H12  H  HCR5   0   0.284   2.2413  -0.6195   2.6823
 T35  H13  H  HCH1   0   0.282   0.2059  -2.4177   3.0631
 T35  H14  H  HCH2   0   0.243   0.4972  -4.7677   1.1351
 T35  H15  H  HCH2   0   0.249   1.4486  -4.5269   2.5859
 T35  H16  H  HCH3   0   0.235  -0.4072  -6.0889   3.0463
 T35  H17  H  HCH3   0   0.222  -0.6382  -4.6206   3.9864
 T35  H18  H  HCH3   0   0.255  -1.6002  -4.9057   2.5307
 T35  H19  H  HCH2   0   0.289  -3.8191  -2.0860  -0.8578
 T35  H20  H  HCH2   0   0.282  -2.1545  -2.6019  -0.9425
 T35  H21  H  HCR6   0   0.248  -4.5091  -2.8084   1.9986
 T35  H22  H  HCR6   0   0.255  -5.1931  -4.9338   3.0144
 T35  H23  H  HCR6   0   0.255  -4.4599  -7.0843   2.0282
 T35  H24  H  HCR6   0   0.255  -3.0332  -7.0788   0.0058
 T35  H25  H  HCR6   0   0.249  -2.3331  -4.9470  -1.0076
 T35  H26  H  HNH1   0   0.435  -3.2090   0.0876  -1.1043
 T35  H27  H  HCR6   0   0.274  -3.9728   1.4984  -2.6192
 T35  H28  H  HCR6   0   0.283  -5.6412   1.5099   1.3542
 T35  H29  H  HCH3   0   0.263  -8.8114   4.5232   1.5176
 T35  H30  H  HCH3   0   0.230  -7.7415   5.2606   0.3123
 T35  H31  H  HCH3   0   0.230  -8.9434   4.0478  -0.1842
 T35  H32  H  HCR6   0   0.303  -7.1652   4.1859  -1.6232
 T35  H33  H  HCH3   0   0.230  -7.4003   4.0057  -3.9091
 T35  H34  H  HCH3   0   0.231  -6.2308   5.2548  -3.4240
 T35  H35  H  HCH3   0   0.263  -6.1141   4.5004  -5.0236

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    1.344  0.020  1.344
 T35  CBM  CAT  aromatic  1.389  0.020  1.389
 T35  CBM  CAU  aromatic  1.395  0.020  1.395
 T35  CAT  CBJ  aromatic  1.393  0.020  1.393
 T35  CAU  CBL  aromatic  1.393  0.020  1.393
 T35  OAG  CBG  double    1.208  0.020  1.208
 T35  CAN  CAL  aromatic  1.389  0.020  1.389
 T35  CAN  CBI  aromatic  1.390  0.020  1.390
 T35  CAL  CAJ  aromatic  1.388  0.020  1.388
 T35  CBJ  NAZ  single    1.400  0.020  1.400
 T35  CBJ  CAS  aromatic  1.390  0.020  1.390
 T35  CBG  NAZ  single    1.353  0.020  1.353
 T35  CBG  NBR  single    1.421  0.020  1.421
 T35  CBL  CAS  aromatic  1.394  0.020  1.394
 T35  CBL  OBA  single    1.345  0.020  1.345
 T35  CAX  CBI  single    1.508  0.020  1.508
 T35  CAX  NBR  single    1.464  0.020  1.464
 T35  CBI  CAM  aromatic  1.391  0.020  1.391
 T35  CAJ  CAK  aromatic  1.389  0.020  1.389
 T35  OBA  CAB  single    1.414  0.020  1.414
 T35  NBR  CBH  single    1.371  0.020  1.371
 T35  CAM  CAK  aromatic  1.388  0.020  1.388
 T35  CBH  OAH  double    1.206  0.020  1.206
 T35  CBH  OBC  single    1.328  0.020  1.328
 T35  OBC  CBQ  single    1.432  0.020  1.432
 T35  CBQ  CBP  single    1.491  0.020  1.491
 T35  CBQ  CAW  single    1.522  0.020  1.522
 T35  OBE  CBP  aromatic  1.335  0.020  1.335
 T35  OBE  NAY  aromatic  1.359  0.020  1.359
 T35  CBP  CAV  aromatic  1.349  0.020  1.349
 T35  CAW  CAA  single    1.522  0.020  1.522
 T35  NAY  CBO  aromatic  1.307  0.020  1.307
 T35  CAV  CBO  aromatic  1.424  0.020  1.424
 T35  CAQ  CAO  aromatic  1.383  0.020  1.383
 T35  CAQ  CBN  aromatic  1.394  0.020  1.394
 T35  CBO  CBN  single    1.461  0.020  1.461
 T35  CAO  CBK  aromatic  1.399  0.020  1.399
 T35  CBN  CAR  aromatic  1.395  0.020  1.395
 T35  CBK  OBD  single    1.336  0.020  1.336
 T35  CBK  CAP  aromatic  1.399  0.020  1.399
 T35  CAR  CAP  aromatic  1.381  0.020  1.381
 T35  OBD  CBS  single    1.438  0.020  1.438
 T35  CAE  CBS  single    1.527  0.020  1.527
 T35  CBS  CAD  single    1.524  0.020  1.524
 T35  CBS  CBF  single    1.558  0.020  1.558
 T35  CBF  OAF  deloc     1.242  0.020  1.242
 T35  CBF  OAI  deloc     1.245  0.020  1.245
 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  116.30  3.000
 T35  OAI  CBF  OAF  127.65  3.000
 T35  CBS  CBF  OAF  115.99  3.000
 T35  OBD  CBS  CAE  104.05  3.000
 T35  CAE  CBS  CAD  109.24  3.000
 T35  OBD  CBS  CAD  110.26  3.000
 T35  CAD  CBS  CBF  114.57  3.000
 T35  CAE  CBS  CBF  107.09  3.000
 T35  OBD  CBS  CBF  111.03  3.000
 T35  H4   CAD  H3   107.87  3.000
 T35  H4   CAD  H2   107.36  3.000
 T35  H3   CAD  H2   107.78  3.000
 T35  H4   CAD  CBS  113.65  3.000
 T35  H3   CAD  CBS  110.16  3.000
 T35  H2   CAD  CBS  109.82  3.000
 T35  H7   CAE  H6   108.52  3.000
 T35  H7   CAE  H5   107.78  3.000
 T35  H6   CAE  H5   108.09  3.000
 T35  H7   CAE  CBS  111.19  3.000
 T35  H6   CAE  CBS  111.36  3.000
 T35  H5   CAE  CBS  109.78  3.000
 T35  CBK  OBD  CBS  122.50  3.000
 T35  CAO  CBK  CAP  118.35  3.000
 T35  CAP  CBK  OBD  115.52  3.000
 T35  CAO  CBK  OBD  126.12  3.000
 T35  H8   CAP  CAR  119.87  3.000
 T35  H8   CAP  CBK  119.22  3.000
 T35  CAR  CAP  CBK  120.92  3.000
 T35  H9   CAR  CBN  120.46  3.000
 T35  H9   CAR  CAP  118.47  3.000
 T35  CBN  CAR  CAP  121.06  3.000
 T35  H10  CAO  CAQ  117.99  3.000
 T35  H10  CAO  CBK  121.88  3.000
 T35  CAQ  CAO  CBK  120.13  3.000
 T35  H11  CAQ  CBN  119.87  3.000
 T35  H11  CAQ  CAO  118.37  3.000
 T35  CBN  CAQ  CAO  121.76  3.000
 T35  CBO  CBN  CAQ  121.33  3.000
 T35  CBO  CBN  CAR  120.88  3.000
 T35  CAQ  CBN  CAR  117.78  3.000
 T35  NAY  CBO  CAV  110.30  3.000
 T35  CAV  CBO  CBN  128.27  3.000
 T35  NAY  CBO  CBN  121.43  3.000
 T35  H12  CAV  CBP  127.26  3.000
 T35  H12  CAV  CBO  128.91  3.000
 T35  CBP  CAV  CBO  103.83  3.000
 T35  OBE  NAY  CBO  106.72  3.000
 T35  CBP  OBE  NAY  109.61  3.000
 T35  CBQ  CBP  OBE  117.90  3.000
 T35  OBE  CBP  CAV  109.53  3.000
 T35  CBQ  CBP  CAV  132.56  3.000
 T35  H13  CBQ  OBC  110.15  3.000
 T35  H13  CBQ  CAW  109.54  3.000
 T35  OBC  CBQ  CAW  106.97  3.000
 T35  H13  CBQ  CBP  107.82  3.000
 T35  CAW  CBQ  CBP  113.13  3.000
 T35  OBC  CBQ  CBP  109.21  3.000
 T35  H15  CAW  H14  106.60  3.000
 T35  H15  CAW  CAA  109.76  3.000
 T35  H14  CAW  CAA  110.34  3.000
 T35  H15  CAW  CBQ  107.32  3.000
 T35  H14  CAW  CBQ  109.77  3.000
 T35  CAA  CAW  CBQ  112.82  3.000
 T35  H18  CAA  H17  108.33  3.000
 T35  H18  CAA  H16  107.50  3.000
 T35  H17  CAA  H16  107.48  3.000
 T35  H18  CAA  CAW  112.09  3.000
 T35  H17  CAA  CAW  111.24  3.000
 T35  H16  CAA  CAW  110.02  3.000
 T35  CBH  OBC  CBQ  118.33  3.000
 T35  NBR  CBH  OAH  124.83  3.000
 T35  OAH  CBH  OBC  124.86  3.000
 T35  NBR  CBH  OBC  110.30  3.000
 T35  CBG  NBR  CAX  120.62  3.000
 T35  CAX  NBR  CBH  121.67  3.000
 T35  CBG  NBR  CBH  117.55  3.000
 T35  H20  CAX  H19  106.27  3.000
 T35  H20  CAX  CBI  110.57  3.000
 T35  H19  CAX  CBI  108.75  3.000
 T35  H20  CAX  NBR  110.24  3.000
 T35  H19  CAX  NBR  107.15  3.000
 T35  CBI  CAX  NBR  113.53  3.000
 T35  CAN  CBI  CAM  119.03  3.000
 T35  CAM  CBI  CAX  121.31  3.000
 T35  CAN  CBI  CAX  119.62  3.000
 T35  H21  CAM  CAK  119.26  3.000
 T35  H21  CAM  CBI  120.30  3.000
 T35  CAK  CAM  CBI  120.44  3.000
 T35  H22  CAK  CAJ  120.09  3.000
 T35  H22  CAK  CAM  119.65  3.000
 T35  CAJ  CAK  CAM  120.26  3.000
 T35  H23  CAJ  CAL  120.21  3.000
 T35  H23  CAJ  CAK  120.25  3.000
 T35  CAL  CAJ  CAK  119.53  3.000
 T35  H24  CAL  CAN  119.80  3.000
 T35  H24  CAL  CAJ  120.08  3.000
 T35  CAN  CAL  CAJ  120.11  3.000
 T35  H25  CAN  CAL  119.61  3.000
 T35  H25  CAN  CBI  119.77  3.000
 T35  CAL  CAN  CBI  120.62  3.000
 T35  NAZ  CBG  OAG  125.85  3.000
 T35  NAZ  CBG  NBR  111.90  3.000
 T35  OAG  CBG  NBR  122.25  3.000
 T35  H26  NAZ  CBJ  114.72  3.000
 T35  H26  NAZ  CBG  116.33  3.000
 T35  CBJ  NAZ  CBG  128.87  3.000
 T35  CAS  CBJ  CAT  120.60  3.000
 T35  CAS  CBJ  NAZ  123.72  3.000
 T35  CAT  CBJ  NAZ  115.68  3.000
 T35  H27  CAT  CBM  119.58  3.000
 T35  H27  CAT  CBJ  120.64  3.000
 T35  CBM  CAT  CBJ  119.79  3.000
 T35  H28  CAS  CBL  119.05  3.000
 T35  H28  CAS  CBJ  122.24  3.000
 T35  CBL  CAS  CBJ  118.72  3.000
 T35  CAU  CBL  OBA  123.15  3.000
 T35  OBA  CBL  CAS  115.16  3.000
 T35  CAU  CBL  CAS  121.69  3.000
 T35  CAB  OBA  CBL  118.99  3.000
 T35  H31  CAB  H30  108.87  3.000
 T35  H31  CAB  H29  108.73  3.000
 T35  H30  CAB  H29  108.77  3.000
 T35  H31  CAB  OBA  112.03  3.000
 T35  H30  CAB  OBA  111.94  3.000
 T35  H29  CAB  OBA  106.39  3.000
 T35  H32  CAU  CBM  120.82  3.000
 T35  H32  CAU  CBL  120.68  3.000
 T35  CBM  CAU  CBL  118.50  3.000
 T35  OBB  CBM  CAU  123.43  3.000
 T35  CAU  CBM  CAT  120.71  3.000
 T35  OBB  CBM  CAT  115.86  3.000
 T35  CAC  OBB  CBM  118.90  3.000
 T35  H35  CAC  H34  108.79  3.000
 T35  H35  CAC  H33  108.79  3.000
 T35  H34  CAC  H33  108.92  3.000
 T35  H35  CAC  OBB  106.40  3.000
 T35  H34  CAC  OBB  111.92  3.000
 T35  H33  CAC  OBB  111.91  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_08  CAV  CBO  CBN  CAR     0.00   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_11  NAY  CBO  CBN  CAQ     0.00   0.0  0
 T35  CONST_12  CAV  CBO  CBN  CAQ   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   180.00   0.0  0
 T35  CONST_58  CAS  CBJ  NAZ  CBG     0.00   0.0  0
 T35  CONST_59  H26  NAZ  CBJ  CAT     0.00   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  Var_01    CAO  CBK  OBD  CBS     0.08  30.0  2
 T35  Var_02    CAN  CBI  CAX  NBR  -141.81  30.0  2
 T35  Var_03    CAU  CBL  OBA  CAB    -0.74  30.0  2
 T35  Var_04    CBI  CAX  NBR  CBH    66.50  30.0  2
 T35  Var_05    H29  CAB  OBA  CBL  -179.33  30.0  3
 T35  Var_06    H33  CAC  OBB  CBM   -60.68  30.0  3
 T35  Var_07    OBD  CBS  CBF  OAF    33.97  30.0  2
 T35  Var_08    NBR  CBH  OBC  CBQ   177.30  30.0  1
 T35  Var_09    H5   CAE  CBS  CBF   -62.59  30.0  3
 T35  Var_10    H2   CAD  CBS  CBF    60.25  30.0  3
 T35  Var_11    H16  CAA  CAW  CBQ  -176.98  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-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

