# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:46:19 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: 2-[4-[5-[(1~{R})-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
 Q35  Q35  '2-[4-[5-[(1~{R})-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 OK
;

data_comp_Q35
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
 Q35  OAF  O  OH1   0  -0.581  -16.5947   9.5467  -0.5334
 Q35  CBF  C  C     0   0.528  -16.9707   8.6022  -1.3788
 Q35  OAI  O  O     0  -0.423  -16.2945   7.6538  -1.6783
 Q35  CBS  C  CT    0   0.074  -18.3403   8.8917  -1.9984
 Q35  CAD  C  CH3   0  -0.663  -18.0750   9.7227  -3.2572
 Q35  CAE  C  CH3   0  -0.669  -19.3101   9.6467  -1.0937
 Q35  OBD  O  O2    0  -0.481  -18.8937   7.6776  -2.4813
 Q35  CBK  C  CR6   0   0.395  -19.2035   6.6346  -1.6853
 Q35  CAP  C  CR16  0  -0.336  -19.8236   5.5641  -2.3326
 Q35  CAR  C  CR16  0  -0.301  -20.1835   4.4307  -1.6307
 Q35  CAO  C  CR16  0  -0.349  -18.9591   6.5437  -0.3157
 Q35  CAQ  C  CR16  0  -0.279  -19.3262   5.4019   0.3776
 Q35  CBN  C  CR6   0   0.041  -19.9388   4.3276  -0.2615
 Q35  CBO  C  CR5   0   0.266  -20.3224   3.1286   0.4813
 Q35  CAV  C  CR15  0  -0.518  -21.2309   2.1040   0.0964
 Q35  NAY  N  N     0  -0.164  -19.8418   2.8880   1.6711
 Q35  OBE  O  O     0  -0.327  -20.4210   1.7430   2.1014
 Q35  CBP  C  CR5   0   0.448  -21.2452   1.2745   1.1625
 Q35  CBQ  C  CH1   0  -0.070  -22.0192   0.0335   1.4584
 Q35  CAW  C  CH2   0  -0.461  -21.2559  -1.0113   2.2558
 Q35  CAA  C  CH3   0  -0.679  -20.0330  -1.5261   1.5091
 Q35  OBC  O  O2    0  -0.462  -23.1628   0.4091   2.2490
 Q35  CBH  C  C     0   0.813  -24.2145   0.9191   1.6340
 Q35  OAH  O  O     0  -0.490  -24.3868   0.8578   0.4348
 Q35  NBR  N  NT    0  -0.627  -25.0671   1.5143   2.5367
 Q35  CAX  C  CH2   0  -0.367  -24.6035   1.6809   3.9172
 Q35  CBI  C  CR6   0   0.115  -23.4255   2.6143   4.0335
 Q35  CAM  C  CR16  0  -0.298  -23.2714   3.7092   3.1882
 Q35  CAK  C  CR16  0  -0.226  -22.1915   4.5676   3.3364
 Q35  CAJ  C  CR16  0  -0.253  -21.2580   4.3507   4.3396
 Q35  CAL  C  CR16  0  -0.242  -21.4088   3.2651   5.1900
 Q35  CAN  C  CR16  0  -0.304  -22.4821   2.3994   5.0314
 Q35  CBG  C  C     0   0.768  -26.3341   2.0632   2.2080
 Q35  OAG  O  O     0  -0.476  -26.9840   2.6138   3.0731
 Q35  NAZ  N  NH1   0  -0.814  -26.7275   1.9158   0.9264
 Q35  CBJ  C  CR6   0   0.441  -27.9248   2.3286   0.3340
 Q35  CAT  C  CR16  0  -0.505  -28.9723   2.9446   1.0260
 Q35  CAS  C  CR16  0  -0.493  -28.0306   2.0777  -1.0282
 Q35  CBL  C  CR6   0   0.418  -29.1880   2.4408  -1.7159
 Q35  OBA  O  O2    0  -0.473  -29.1980   2.1554  -3.0297
 Q35  CAB  C  CH3   0  -0.438  -30.3516   2.4707  -3.7842
 Q35  CAU  C  CR16  0  -0.501  -30.2378   3.0562  -1.0503
 Q35  CBM  C  CR6   0   0.447  -30.1146   3.3010   0.3189
 Q35  OBB  O  O2    0  -0.474  -31.1756   3.9007   0.8890
 Q35  CAC  C  CH3   0  -0.440  -31.1265   4.2182   2.2657
 Q35  H1   H  HOH1  0   0.488  -15.6966   9.3703  -0.2131
 Q35  H2   H  HCH3  0   0.250  -17.5990  10.6673  -2.9987
 Q35  H3   H  HCH3  0   0.256  -17.4312   9.1914  -3.9579
 Q35  H4   H  HCH3  0   0.259  -19.0207   9.9472  -3.7513
 Q35  H5   H  HCH3  0   0.254  -19.5231   9.1468  -0.1515
 Q35  H6   H  HCH3  0   0.256  -18.9230  10.6371  -0.8634
 Q35  H7   H  HCH3  0   0.254  -20.2527   9.7782  -1.6251
 Q35  H8   H  HCR6  0   0.269  -20.0164   5.6270  -3.3960
 Q35  H9   H  HCR6  0   0.260  -20.6562   3.6162  -2.1651
 Q35  H10  H  HCR6  0   0.280  -18.4959   7.3405   0.2469
 Q35  H11  H  HCR6  0   0.263  -19.1359   5.3596   1.4420
 Q35  H12  H  HCR5  0   0.285  -21.7926   2.0120  -0.8174
 Q35  H13  H  HCH1  0   0.288  -22.3470  -0.3989   0.5112
 Q35  H14  H  HCH2  0   0.258  -21.9399  -1.8407   2.4464
 Q35  H15  H  HCH2  0   0.248  -20.9688  -0.6059   3.2281
 Q35  H16  H  HCH3  0   0.247  -19.5645  -2.3308   2.0740
 Q35  H17  H  HCH3  0   0.231  -20.3011  -1.9244   0.5295
 Q35  H18  H  HCH3  0   0.233  -19.2808  -0.7510   1.3615
 Q35  H19  H  HCH2  0   0.299  -25.4424   2.0697   4.4880
 Q35  H20  H  HCH2  0   0.282  -24.3653   0.7078   4.3445
 Q35  H21  H  HCR6  0   0.245  -23.9890   3.8974   2.3984
 Q35  H22  H  HCR6  0   0.248  -22.0773   5.4041   2.6589
 Q35  H23  H  HCR6  0   0.247  -20.4128   5.0177   4.4483
 Q35  H24  H  HCR6  0   0.251  -20.6811   3.0817   5.9702
 Q35  H25  H  HCR6  0   0.246  -22.5826   1.5436   5.6890
 Q35  H26  H  HNH1  0   0.444  -26.0532   1.4812   0.3047
 Q35  H27  H  HCR6  0   0.298  -28.8900   3.1362   2.0812
 Q35  H28  H  HCR6  0   0.270  -27.2224   1.5979  -1.5673
 Q35  H29  H  HCH3  0   0.262  -30.1503   2.1501  -4.8032
 Q35  H30  H  HCH3  0   0.229  -31.2358   1.9428  -3.4178
 Q35  H31  H  HCH3  0   0.229  -30.5571   3.5440  -3.7874
 Q35  H32  H  HCR6  0   0.283  -31.1453   3.3579  -1.5555
 Q35  H33  H  HCH3  0   0.262  -32.0713   4.7008   2.5031
 Q35  H34  H  HCH3  0   0.229  -31.0213   3.3270   2.8895
 Q35  H35  H  HCH3  0   0.229  -30.3115   4.9091   2.4965

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
 Q35  CAB  OBA  single    1.414  0.020  1.414
 Q35  OBA  CBL  single    1.345  0.020  1.345
 Q35  CAD  CBS  single    1.532  0.020  1.532
 Q35  CAP  CAR  aromatic  1.381  0.020  1.381
 Q35  CAP  CBK  aromatic  1.396  0.020  1.396
 Q35  OBD  CBS  single    1.419  0.020  1.419
 Q35  OBD  CBK  single    1.348  0.020  1.348
 Q35  CAR  CBN  aromatic  1.395  0.020  1.395
 Q35  CBS  CAE  single    1.526  0.020  1.526
 Q35  CBS  CBF  single    1.531  0.020  1.531
 Q35  CBL  CAS  aromatic  1.394  0.020  1.394
 Q35  CBL  CAU  aromatic  1.387  0.020  1.387
 Q35  CBK  CAO  aromatic  1.394  0.020  1.394
 Q35  CAS  CBJ  aromatic  1.389  0.020  1.389
 Q35  CAU  CBM  aromatic  1.396  0.020  1.396
 Q35  OAI  CBF  double    1.203  0.020  1.203
 Q35  CBF  OAF  single    1.322  0.020  1.322
 Q35  CBN  CBO  single    1.462  0.020  1.462
 Q35  CBN  CAQ  aromatic  1.392  0.020  1.392
 Q35  CAO  CAQ  aromatic  1.385  0.020  1.385
 Q35  CAV  CBO  aromatic  1.422  0.020  1.422
 Q35  CAV  CBP  aromatic  1.351  0.020  1.351
 Q35  CBJ  NAZ  single    1.398  0.020  1.398
 Q35  CBJ  CAT  aromatic  1.398  0.020  1.398
 Q35  CBM  OBB  single    1.345  0.020  1.345
 Q35  CBM  CAT  aromatic  1.390  0.020  1.390
 Q35  OAH  CBH  double    1.213  0.020  1.213
 Q35  CBO  NAY  aromatic  1.306  0.020  1.306
 Q35  NAZ  CBG  single    1.349  0.020  1.349
 Q35  OBB  CAC  single    1.414  0.020  1.414
 Q35  CBP  CBQ  single    1.492  0.020  1.492
 Q35  CBP  OBE  aromatic  1.334  0.020  1.334
 Q35  CAA  CAW  single    1.523  0.020  1.523
 Q35  CBQ  CAW  single    1.520  0.020  1.520
 Q35  CBQ  OBC  single    1.440  0.020  1.440
 Q35  CBH  OBC  single    1.321  0.020  1.321
 Q35  CBH  NBR  single    1.377  0.020  1.377
 Q35  NAY  OBE  aromatic  1.353  0.020  1.353
 Q35  CBG  NBR  single    1.419  0.020  1.419
 Q35  CBG  OAG  double    1.214  0.020  1.214
 Q35  NBR  CAX  single    1.466  0.020  1.466
 Q35  CAM  CAK  aromatic  1.387  0.020  1.387
 Q35  CAM  CBI  aromatic  1.392  0.020  1.392
 Q35  CAK  CAJ  aromatic  1.387  0.020  1.387
 Q35  CBI  CAX  single    1.507  0.020  1.507
 Q35  CBI  CAN  aromatic  1.390  0.020  1.390
 Q35  CAJ  CAL  aromatic  1.387  0.020  1.387
 Q35  CAN  CAL  aromatic  1.388  0.020  1.388
 Q35  OAF  H1   single    0.850  0.020  0.980
 Q35  CAD  H2   single    0.970  0.020  1.090
 Q35  CAD  H3   single    0.970  0.020  1.090
 Q35  CAD  H4   single    0.970  0.020  1.090
 Q35  CAE  H5   single    0.970  0.020  1.090
 Q35  CAE  H6   single    0.970  0.020  1.090
 Q35  CAE  H7   single    0.970  0.020  1.090
 Q35  CAP  H8   single    0.930  0.020  1.080
 Q35  CAR  H9   single    0.930  0.020  1.080
 Q35  CAO  H10  single    0.930  0.020  1.080
 Q35  CAQ  H11  single    0.930  0.020  1.080
 Q35  CAV  H12  single    0.930  0.020  1.080
 Q35  CBQ  H13  single    0.970  0.020  1.090
 Q35  CAW  H14  single    0.970  0.020  1.090
 Q35  CAW  H15  single    0.970  0.020  1.090
 Q35  CAA  H16  single    0.970  0.020  1.090
 Q35  CAA  H17  single    0.970  0.020  1.090
 Q35  CAA  H18  single    0.970  0.020  1.090
 Q35  CAX  H19  single    0.970  0.020  1.090
 Q35  CAX  H20  single    0.970  0.020  1.090
 Q35  CAM  H21  single    0.930  0.020  1.080
 Q35  CAK  H22  single    0.930  0.020  1.080
 Q35  CAJ  H23  single    0.930  0.020  1.080
 Q35  CAL  H24  single    0.930  0.020  1.080
 Q35  CAN  H25  single    0.930  0.020  1.080
 Q35  NAZ  H26  single    0.860  0.020  1.020
 Q35  CAT  H27  single    0.930  0.020  1.080
 Q35  CAS  H28  single    0.930  0.020  1.080
 Q35  CAB  H29  single    0.970  0.020  1.090
 Q35  CAB  H30  single    0.970  0.020  1.090
 Q35  CAB  H31  single    0.970  0.020  1.090
 Q35  CAU  H32  single    0.930  0.020  1.080
 Q35  CAC  H33  single    0.970  0.020  1.090
 Q35  CAC  H34  single    0.970  0.020  1.090
 Q35  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
 Q35  H1   OAF  CBF  110.15  3.000
 Q35  CBS  CBF  OAI  123.46  3.000
 Q35  OAI  CBF  OAF  124.25  3.000
 Q35  CBS  CBF  OAF  112.21  3.000
 Q35  OBD  CBS  CAE  112.16  3.000
 Q35  CAE  CBS  CAD  109.20  3.000
 Q35  OBD  CBS  CAD  104.60  3.000
 Q35  CAE  CBS  CBF  114.97  3.000
 Q35  OBD  CBS  CBF  108.96  3.000
 Q35  CAD  CBS  CBF  106.28  3.000
 Q35  H4   CAD  H3   108.74  3.000
 Q35  H4   CAD  H2   107.95  3.000
 Q35  H3   CAD  H2   108.50  3.000
 Q35  H4   CAD  CBS  109.50  3.000
 Q35  H3   CAD  CBS  111.49  3.000
 Q35  H2   CAD  CBS  110.57  3.000
 Q35  H7   CAE  H6   107.52  3.000
 Q35  H7   CAE  H5   107.97  3.000
 Q35  H6   CAE  H5   107.74  3.000
 Q35  H7   CAE  CBS  108.67  3.000
 Q35  H6   CAE  CBS  110.47  3.000
 Q35  H5   CAE  CBS  114.24  3.000
 Q35  CBK  OBD  CBS  123.41  3.000
 Q35  CAO  CBK  CAP  118.90  3.000
 Q35  CAO  CBK  OBD  126.17  3.000
 Q35  CAP  CBK  OBD  114.93  3.000
 Q35  H8   CAP  CAR  120.04  3.000
 Q35  H8   CAP  CBK  119.34  3.000
 Q35  CAR  CAP  CBK  120.62  3.000
 Q35  H9   CAR  CBN  120.36  3.000
 Q35  H9   CAR  CAP  118.70  3.000
 Q35  CBN  CAR  CAP  120.93  3.000
 Q35  H10  CAO  CAQ  117.46  3.000
 Q35  H10  CAO  CBK  122.60  3.000
 Q35  CAQ  CAO  CBK  119.93  3.000
 Q35  H11  CAQ  CBN  119.92  3.000
 Q35  H11  CAQ  CAO  118.55  3.000
 Q35  CBN  CAQ  CAO  121.53  3.000
 Q35  CBO  CBN  CAQ  121.02  3.000
 Q35  CAQ  CBN  CAR  118.09  3.000
 Q35  CBO  CBN  CAR  120.90  3.000
 Q35  NAY  CBO  CAV  110.42  3.000
 Q35  NAY  CBO  CBN  121.18  3.000
 Q35  CAV  CBO  CBN  128.39  3.000
 Q35  H12  CAV  CBP  127.72  3.000
 Q35  H12  CAV  CBO  128.64  3.000
 Q35  CBP  CAV  CBO  103.62  3.000
 Q35  OBE  NAY  CBO  106.75  3.000
 Q35  CBP  OBE  NAY  109.74  3.000
 Q35  CBQ  CBP  OBE  118.22  3.000
 Q35  OBE  CBP  CAV  109.46  3.000
 Q35  CBQ  CBP  CAV  132.27  3.000
 Q35  H13  CBQ  OBC  109.95  3.000
 Q35  H13  CBQ  CAW  109.50  3.000
 Q35  OBC  CBQ  CAW  106.87  3.000
 Q35  H13  CBQ  CBP  108.25  3.000
 Q35  OBC  CBQ  CBP  107.69  3.000
 Q35  CAW  CBQ  CBP  114.53  3.000
 Q35  H15  CAW  H14  106.93  3.000
 Q35  H15  CAW  CAA  110.55  3.000
 Q35  H14  CAW  CAA  109.39  3.000
 Q35  H15  CAW  CBQ  110.12  3.000
 Q35  H14  CAW  CBQ  107.41  3.000
 Q35  CAA  CAW  CBQ  112.24  3.000
 Q35  H18  CAA  H17  107.92  3.000
 Q35  H18  CAA  H16  107.38  3.000
 Q35  H17  CAA  H16  107.56  3.000
 Q35  H18  CAA  CAW  112.35  3.000
 Q35  H17  CAA  CAW  111.49  3.000
 Q35  H16  CAA  CAW  109.94  3.000
 Q35  CBH  OBC  CBQ  118.52  3.000
 Q35  NBR  CBH  OAH  125.58  3.000
 Q35  NBR  CBH  OBC  110.78  3.000
 Q35  OAH  CBH  OBC  123.64  3.000
 Q35  CBG  NBR  CAX  117.16  3.000
 Q35  CAX  NBR  CBH  118.08  3.000
 Q35  CBG  NBR  CBH  124.62  3.000
 Q35  H20  CAX  H19  106.41  3.000
 Q35  H20  CAX  CBI  110.61  3.000
 Q35  H19  CAX  CBI  109.95  3.000
 Q35  H20  CAX  NBR  109.70  3.000
 Q35  H19  CAX  NBR  106.93  3.000
 Q35  CBI  CAX  NBR  112.97  3.000
 Q35  CAN  CBI  CAM  118.85  3.000
 Q35  CAN  CBI  CAX  119.34  3.000
 Q35  CAM  CBI  CAX  121.79  3.000
 Q35  H21  CAM  CAK  119.07  3.000
 Q35  H21  CAM  CBI  120.40  3.000
 Q35  CAK  CAM  CBI  120.53  3.000
 Q35  H22  CAK  CAJ  120.15  3.000
 Q35  H22  CAK  CAM  119.56  3.000
 Q35  CAJ  CAK  CAM  120.28  3.000
 Q35  H23  CAJ  CAL  120.37  3.000
 Q35  H23  CAJ  CAK  120.12  3.000
 Q35  CAL  CAJ  CAK  119.50  3.000
 Q35  H24  CAL  CAN  119.77  3.000
 Q35  H24  CAL  CAJ  120.09  3.000
 Q35  CAN  CAL  CAJ  120.14  3.000
 Q35  H25  CAN  CAL  119.66  3.000
 Q35  H25  CAN  CBI  119.65  3.000
 Q35  CAL  CAN  CBI  120.69  3.000
 Q35  NAZ  CBG  OAG  124.79  3.000
 Q35  OAG  CBG  NBR  119.22  3.000
 Q35  NAZ  CBG  NBR  115.99  3.000
 Q35  H26  NAZ  CBJ  115.83  3.000
 Q35  H26  NAZ  CBG  115.80  3.000
 Q35  CBJ  NAZ  CBG  128.33  3.000
 Q35  CAS  CBJ  CAT  120.52  3.000
 Q35  CAT  CBJ  NAZ  124.18  3.000
 Q35  CAS  CBJ  NAZ  115.30  3.000
 Q35  H27  CAT  CBM  121.08  3.000
 Q35  H27  CAT  CBJ  120.44  3.000
 Q35  CBM  CAT  CBJ  118.48  3.000
 Q35  H28  CAS  CBL  119.28  3.000
 Q35  H28  CAS  CBJ  120.74  3.000
 Q35  CBL  CAS  CBJ  119.98  3.000
 Q35  CAU  CBL  OBA  123.88  3.000
 Q35  CAU  CBL  CAS  120.47  3.000
 Q35  OBA  CBL  CAS  115.65  3.000
 Q35  CAB  OBA  CBL  118.69  3.000
 Q35  H31  CAB  H30  108.86  3.000
 Q35  H31  CAB  H29  108.77  3.000
 Q35  H30  CAB  H29  108.76  3.000
 Q35  H31  CAB  OBA  111.97  3.000
 Q35  H30  CAB  OBA  111.93  3.000
 Q35  H29  CAB  OBA  106.45  3.000
 Q35  H32  CAU  CBM  118.89  3.000
 Q35  H32  CAU  CBL  122.32  3.000
 Q35  CBM  CAU  CBL  118.79  3.000
 Q35  OBB  CBM  CAU  115.09  3.000
 Q35  OBB  CBM  CAT  123.15  3.000
 Q35  CAU  CBM  CAT  121.76  3.000
 Q35  CAC  OBB  CBM  119.03  3.000
 Q35  H35  CAC  H34  108.85  3.000
 Q35  H35  CAC  H33  108.74  3.000
 Q35  H34  CAC  H33  108.73  3.000
 Q35  H35  CAC  OBB  111.93  3.000
 Q35  H34  CAC  OBB  112.09  3.000
 Q35  H33  CAC  OBB  106.39  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
 Q35  CONST_01  CBN  CAR  CAP  CBK     0.00   0.0  0
 Q35  CONST_02  CBN  CAQ  CAO  CBK     0.00   0.0  0
 Q35  CONST_03  CBO  CBN  CAR  CAP   180.00   0.0  0
 Q35  CONST_04  CAQ  CBN  CAR  CAP     0.00   0.0  0
 Q35  CONST_05  CAQ  CAO  CBK  CAP     0.00   0.0  0
 Q35  CONST_06  CAO  CBK  CAP  CAR     0.00   0.0  0
 Q35  CONST_09  CAO  CAQ  CBN  CAR     0.00   0.0  0
 Q35  CONST_10  CBO  CBN  CAQ  CAO   180.00   0.0  0
 Q35  CONST_13  CBP  CAV  CBO  CBN   180.00   0.0  0
 Q35  CONST_14  OBE  NAY  CBO  CBN   180.00   0.0  0
 Q35  CONST_15  OBE  CBP  CAV  CBO     0.00   0.0  0
 Q35  CONST_16  CBP  OBE  NAY  CBO     0.00   0.0  0
 Q35  CONST_17  OBE  NAY  CBO  CAV     0.00   0.0  0
 Q35  CONST_18  NAY  OBE  CBP  CAV     0.00   0.0  0
 Q35  CONST_19  CBP  CAV  CBO  NAY     0.00   0.0  0
 Q35  CONST_20  CAJ  CAK  CAM  CBI     0.00   0.0  0
 Q35  CONST_21  CAJ  CAL  CAN  CBI     0.00   0.0  0
 Q35  CONST_22  CAL  CAJ  CAK  CAM     0.00   0.0  0
 Q35  CONST_23  CAL  CAN  CBI  CAM     0.00   0.0  0
 Q35  CONST_24  CAN  CBI  CAM  CAK     0.00   0.0  0
 Q35  CONST_25  CAN  CAL  CAJ  CAK     0.00   0.0  0
 Q35  CONST_26  CAU  CBL  CAS  CBJ     0.00   0.0  0
 Q35  CONST_27  CAU  CBM  CAT  CBJ     0.00   0.0  0
 Q35  CONST_28  CBL  CAS  CBJ  CAT     0.00   0.0  0
 Q35  CONST_29  CBL  CAU  CBM  CAT     0.00   0.0  0
 Q35  CONST_30  CBM  CAU  CBL  CAS     0.00   0.0  0
 Q35  CONST_31  CBM  CAT  CBJ  CAS     0.00   0.0  0
 Q35  CONST_32  CAR  CAP  CBK  OBD   180.00   0.0  0
 Q35  CONST_33  CAQ  CAO  CBK  OBD   180.00   0.0  0
 Q35  CONST_34  CBQ  CBP  CAV  CBO   180.00   0.0  0
 Q35  CONST_35  CBQ  CBP  OBE  NAY   180.00   0.0  0
 Q35  CONST_36  CAK  CAM  CBI  CAX   180.00   0.0  0
 Q35  CONST_37  CAL  CAN  CBI  CAX   180.00   0.0  0
 Q35  CONST_38  CBL  CAS  CBJ  NAZ   180.00   0.0  0
 Q35  CONST_39  CBM  CAT  CBJ  NAZ   180.00   0.0  0
 Q35  CONST_40  OBA  CBL  CAS  CBJ   180.00   0.0  0
 Q35  CONST_41  OBB  CBM  CAT  CBJ   180.00   0.0  0
 Q35  CONST_42  OBB  CBM  CAU  CBL   180.00   0.0  0
 Q35  CONST_43  CBM  CAU  CBL  OBA   180.00   0.0  0
 Q35  CONST_44  H9   CAR  CAP  CBK   180.00   0.0  0
 Q35  CONST_45  H11  CAQ  CAO  CBK   180.00   0.0  0
 Q35  CONST_46  H10  CAO  CBK  CAP   180.00   0.0  0
 Q35  CONST_47  H8   CAP  CBK  CAO   180.00   0.0  0
 Q35  CONST_48  H12  CAV  CBO  CBN     0.00   0.0  0
 Q35  CONST_49  H22  CAK  CAM  CBI   180.00   0.0  0
 Q35  CONST_50  H24  CAL  CAN  CBI   180.00   0.0  0
 Q35  CONST_51  H23  CAJ  CAK  CAM   180.00   0.0  0
 Q35  CONST_52  H25  CAN  CBI  CAM   180.00   0.0  0
 Q35  CONST_53  H21  CAM  CAK  CAJ   180.00   0.0  0
 Q35  CONST_54  H28  CAS  CBJ  CAT   180.00   0.0  0
 Q35  CONST_55  H32  CAU  CBM  CAT   180.00   0.0  0
 Q35  CONST_56  H27  CAT  CBJ  CAS   180.00   0.0  0
 Q35  CONST_57  CAS  CBJ  NAZ  CBG   180.00   0.0  0
 Q35  CONST_58  CAT  CBJ  NAZ  CBG     0.00   0.0  0
 Q35  CONST_59  H26  NAZ  CBJ  CAT   180.00   0.0  0
 Q35  CONST_60  CBJ  NAZ  CBG  OAG     0.00   0.0  0
 Q35  CONST_61  CBJ  NAZ  CBG  NBR   180.00   0.0  0
 Q35  CONST_62  OAG  CBG  NBR  CBH   180.00   0.0  0
 Q35  CONST_63  OAG  CBG  NBR  CAX     0.00   0.0  0
 Q35  CONST_64  NAZ  CBG  NBR  CBH     0.00   0.0  0
 Q35  CONST_65  NAZ  CBG  NBR  CAX   180.00   0.0  0
 Q35  CONST_66  H1   OAF  CBF  OAI     0.00   0.0  0
 Q35  Var_01    CAP  CBK  OBD  CBS   175.75  30.0  2
 Q35  Var_02    CAM  CBI  CAX  NBR    33.44  30.0  3
 Q35  Var_03    CAU  CBL  OBA  CAB    -1.36  30.0  2
 Q35  Var_04    CBI  CAX  NBR  CBH    64.53  30.0  3
 Q35  Var_05    H29  CAB  OBA  CBL  -179.41  30.0  3
 Q35  Var_06    H33  CAC  OBB  CBM   179.26  30.0  3
 Q35  Var_07    CAD  CBS  CBF  OAF    88.88  30.0  2
 Q35  Var_08    OAH  CBH  OBC  CBQ    14.72  30.0  2
 Q35  Var_09    H2   CAD  CBS  CBF   -62.03  30.0  3
 Q35  Var_10    H5   CAE  CBS  CBF   -58.19  30.0  3
 Q35  Var_11    H16  CAA  CAW  CBQ  -175.14  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
 Q35  chir_01  CBQ  CBP  CAW  OBC  negativ

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
 Q35  plan-1  CBN  0.020
 Q35  plan-1  CBO  0.020
 Q35  plan-1  CAV  0.020
 Q35  plan-1  NAY  0.020
 Q35  plan-1  OBE  0.020
 Q35  plan-1  CBP  0.020
 Q35  plan-1  CBQ  0.020
 Q35  plan-1  H12  0.020
 Q35  plan-2  OAF  0.020
 Q35  plan-2  CBF  0.020
 Q35  plan-2  OAI  0.020
 Q35  plan-2  CBS  0.020
 Q35  plan-2  H1   0.020
 Q35  plan-3  OBC  0.020
 Q35  plan-3  CBH  0.020
 Q35  plan-3  OAH  0.020
 Q35  plan-3  NBR  0.020
 Q35  plan-4  OBD  0.020
 Q35  plan-4  CBK  0.020
 Q35  plan-4  CAP  0.020
 Q35  plan-4  CAR  0.020
 Q35  plan-4  CAO  0.020
 Q35  plan-4  CAQ  0.020
 Q35  plan-4  CBN  0.020
 Q35  plan-4  CBO  0.020
 Q35  plan-4  H8   0.020
 Q35  plan-4  H9   0.020
 Q35  plan-4  H10  0.020
 Q35  plan-4  H11  0.020
 Q35  plan-5  CAX  0.020
 Q35  plan-5  CBI  0.020
 Q35  plan-5  CAM  0.020
 Q35  plan-5  CAK  0.020
 Q35  plan-5  CAJ  0.020
 Q35  plan-5  CAL  0.020
 Q35  plan-5  CAN  0.020
 Q35  plan-5  H21  0.020
 Q35  plan-5  H22  0.020
 Q35  plan-5  H23  0.020
 Q35  plan-5  H24  0.020
 Q35  plan-5  H25  0.020
 Q35  plan-6  NAZ  0.020
 Q35  plan-6  CBJ  0.020
 Q35  plan-6  CAT  0.020
 Q35  plan-6  CAS  0.020
 Q35  plan-6  CBL  0.020
 Q35  plan-6  OBA  0.020
 Q35  plan-6  CAU  0.020
 Q35  plan-6  CBM  0.020
 Q35  plan-6  OBB  0.020
 Q35  plan-6  H27  0.020
 Q35  plan-6  H28  0.020
 Q35  plan-6  H32  0.020
 Q35  plan-7  CBH  0.020
 Q35  plan-7  NBR  0.020
 Q35  plan-7  CAX  0.020
 Q35  plan-7  CBG  0.020
 Q35  plan-7  OAG  0.020
 Q35  plan-7  NAZ  0.020
 Q35  plan-7  CBJ  0.020
 Q35  plan-7  H26  0.020

