# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 03:17:57 2020
#   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  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_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  OC    -1  -0.593  -7.9565   2.8783   2.3478
 Q35  CBF  C  C      0   0.400  -7.4694   1.8388   2.8295
 Q35  OAI  O  O      0  -0.591  -6.4332   1.7282   3.5051
 Q35  CBS  C  CT     0   0.079  -8.2886   0.5311   2.6168
 Q35  CAD  C  CH3    0  -0.671  -9.0908   0.2900   3.8930
 Q35  CAE  C  CH3    0  -0.660  -9.2383   0.5649   1.4259
 Q35  OBD  O  O2     0  -0.487  -7.4228  -0.6131   2.5288
 Q35  CBK  C  CR6    0   0.400  -6.4253  -0.6941   1.6446
 Q35  CAP  C  CR16   0  -0.346  -6.0868   0.2714   0.6908
 Q35  CAR  C  CR16   0  -0.281  -5.0286   0.0527  -0.1731
 Q35  CAO  C  CR16   0  -0.349  -5.6769  -1.8753   1.6888
 Q35  CAQ  C  CR16   0  -0.303  -4.6242  -2.0813   0.8196
 Q35  CBN  C  CR6    0   0.029  -4.2760  -1.1200  -0.1294
 Q35  CBO  C  CR5    0   0.264  -3.1551  -1.3373  -1.0413
 Q35  CAV  C  CR15   0  -0.531  -2.2465  -2.4336  -1.0775
 Q35  NAY  N  N      0  -0.182  -2.8535  -0.4667  -1.9681
 Q35  OBE  O  O      0  -0.340  -1.7694  -0.9565  -2.6259
 Q35  CBP  C  CR5    0   0.462  -1.4102  -2.1259  -2.0903
 Q35  CBQ  C  CH1    0  -0.070  -0.2398  -2.8273  -2.6913
 Q35  CAW  C  CH2    0  -0.449  -0.4461  -3.1606  -4.1622
 Q35  CAA  C  CH3    0  -0.676   0.7322  -3.9029  -4.7751
 Q35  OBC  O  O2     0  -0.485   0.9120  -1.9796  -2.6019
 Q35  CBH  C  C      0   0.790   1.5179  -1.8791  -1.4201
 Q35  OAH  O  O      0  -0.472   1.1688  -2.4694  -0.4291
 Q35  NBR  N  NT     0  -0.609   2.6086  -1.0503  -1.4793
 Q35  CAX  C  CH2    0  -0.432   3.0600  -0.3714  -2.7032
 Q35  CBI  C  CR6    0   0.116   2.7160   1.0945  -2.6764
 Q35  CAM  C  CR16   0  -0.293   1.4006   1.5148  -2.8658
 Q35  CAK  C  CR16   0  -0.241   1.0778   2.8617  -2.8047
 Q35  CAJ  C  CR16   0  -0.263   2.0667   3.8056  -2.5503
 Q35  CAL  C  CR16   0  -0.241   3.3779   3.3949  -2.3595
 Q35  CAN  C  CR16   0  -0.287   3.6993   2.0441  -2.4220
 Q35  CBG  C  C      0   0.696   3.1338  -0.5816  -0.2426
 Q35  OAG  O  O      0  -0.428   2.4304  -0.1980   0.6590
 Q35  NAZ  N  NH1    0  -0.757   4.4874  -0.5908  -0.2357
 Q35  CBJ  C  CR6    0   0.423   5.3413  -0.0836   0.7520
 Q35  CAT  C  CR16   0  -0.475   6.6261  -0.6174   0.7871
 Q35  CAS  C  CR16   0  -0.437   4.9665   0.9244   1.6315
 Q35  CBL  C  CR6    0   0.438   5.8990   1.3863   2.5581
 Q35  OBA  O  O2     0  -0.474   5.4627   2.3618   3.3750
 Q35  CAB  C  CH3    0  -0.439   6.3458   2.8936   4.3430
 Q35  CAU  C  CR16   0  -0.547   7.1892   0.8633   2.6155
 Q35  CBM  C  CR6    0   0.434   7.5436  -0.1415   1.7166
 Q35  OBB  O  O2     0  -0.474   8.7597  -0.7134   1.6856
 Q35  CAC  C  CH3    0  -0.440   9.7359  -0.3003   2.6222
 Q35  H2   H  HCH3   0   0.232  -9.6690  -0.6338   3.8258
 Q35  H3   H  HCH3   0   0.237  -8.4401   0.2293   4.7656
 Q35  H4   H  HCH3   0   0.231  -9.7919   1.1101   4.0503
 Q35  H5   H  HCH3   0   0.233  -8.7373   0.7292   0.4725
 Q35  H6   H  HCH3   0   0.222  -9.7882  -0.3757   1.3573
 Q35  H7   H  HCH3   0   0.234  -9.9641   1.3649   1.5544
 Q35  H8   H  HCR6   0   0.276  -6.6308   1.1999   0.6015
 Q35  H9   H  HCR6   0   0.257  -4.7885   0.8223  -0.8953
 Q35  H10  H  HCR6   0   0.261  -5.9287  -2.6342   2.4189
 Q35  H11  H  HCR6   0   0.251  -4.0735  -3.0109   0.8872
 Q35  H12  H  HCR5   0   0.284  -2.2087  -3.3021  -0.4426
 Q35  H13  H  HCH1   0   0.285  -0.0709  -3.7499  -2.1307
 Q35  H14  H  HCH2   0   0.253  -1.3430  -3.7811  -4.2215
 Q35  H15  H  HCH2   0   0.246  -0.6588  -2.2509  -4.7280
 Q35  H16  H  HCH3   0   0.242   0.4903  -4.2157  -5.7903
 Q35  H17  H  HCH3   0   0.234   1.6249  -3.2809  -4.8282
 Q35  H18  H  HCH3   0   0.228   0.9803  -4.7991  -4.2043
 Q35  H19  H  HCH2   0   0.283   4.1365  -0.5046  -2.8151
 Q35  H20  H  HCH2   0   0.305   2.6071  -0.8638  -3.5580
 Q35  H21  H  HCR6   0   0.248   0.6228   0.7870  -3.0647
 Q35  H22  H  HCR6   0   0.258   0.0540   3.1771  -2.9591
 Q35  H23  H  HCR6   0   0.258   1.8147   4.8571  -2.5034
 Q35  H24  H  HCR6   0   0.258   4.1530   4.1239  -2.1620
 Q35  H25  H  HCR6   0   0.254   4.7247   1.7283  -2.2700
 Q35  H26  H  HNH1   0   0.424   4.9421  -1.1397  -0.9493
 Q35  H27  H  HCR6   0   0.274   6.9165  -1.4037   0.1004
 Q35  H28  H  HCR6   0   0.275   3.9820   1.3640   1.6143
 Q35  H29  H  HCH3   0   0.230   6.6741   2.1351   5.0582
 Q35  H30  H  HCH3   0   0.230   7.2255   3.3545   3.8861
 Q35  H31  H  HCH3   0   0.263   5.7892   3.6589   4.8779
 Q35  H32  H  HCR6   0   0.302   7.9009   1.2327   3.3382
 Q35  H33  H  HCH3   0   0.230   9.9973   0.7545   2.5040
 Q35  H34  H  HCH3   0   0.231   9.4122  -0.4714   3.6521
 Q35  H35  H  HCH3   0   0.263  10.6201  -0.9021   2.4283

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    1.527  0.020  1.527
 Q35  CAP  CAR  aromatic  1.383  0.020  1.383
 Q35  CAP  CBK  aromatic  1.399  0.020  1.399
 Q35  OBD  CBS  single    1.438  0.020  1.438
 Q35  OBD  CBK  single    1.335  0.020  1.335
 Q35  CAR  CBN  aromatic  1.394  0.020  1.394
 Q35  CBS  CAE  single    1.524  0.020  1.524
 Q35  CBS  CBF  single    1.558  0.020  1.558
 Q35  CBL  CAS  aromatic  1.393  0.020  1.393
 Q35  CBL  CAU  aromatic  1.393  0.020  1.393
 Q35  CBK  CAO  aromatic  1.399  0.020  1.399
 Q35  CAS  CBJ  aromatic  1.389  0.020  1.389
 Q35  CAU  CBM  aromatic  1.394  0.020  1.394
 Q35  OAI  CBF  deloc     1.242  0.020  1.242
 Q35  CBF  OAF  deloc     1.245  0.020  1.245
 Q35  CBN  CBO  single    1.461  0.020  1.461
 Q35  CBN  CAQ  aromatic  1.395  0.020  1.395
 Q35  CAO  CAQ  aromatic  1.381  0.020  1.381
 Q35  CAV  CBO  aromatic  1.424  0.020  1.424
 Q35  CAV  CBP  aromatic  1.349  0.020  1.349
 Q35  CBJ  NAZ  single    1.401  0.020  1.401
 Q35  CBJ  CAT  aromatic  1.392  0.020  1.392
 Q35  CBM  OBB  single    1.344  0.020  1.344
 Q35  CBM  CAT  aromatic  1.390  0.020  1.390
 Q35  OAH  CBH  double    1.205  0.020  1.205
 Q35  CBO  NAY  aromatic  1.307  0.020  1.307
 Q35  NAZ  CBG  single    1.354  0.020  1.354
 Q35  OBB  CAC  single    1.415  0.020  1.415
 Q35  CBP  CBQ  single    1.491  0.020  1.491
 Q35  CBP  OBE  aromatic  1.336  0.020  1.336
 Q35  CAA  CAW  single    1.521  0.020  1.521
 Q35  CBQ  CAW  single    1.522  0.020  1.522
 Q35  CBQ  OBC  single    1.433  0.020  1.433
 Q35  CBH  OBC  single    1.332  0.020  1.332
 Q35  CBH  NBR  single    1.371  0.020  1.371
 Q35  NAY  OBE  aromatic  1.359  0.020  1.359
 Q35  CBG  NBR  single    1.423  0.020  1.423
 Q35  CBG  OAG  double    1.206  0.020  1.206
 Q35  NBR  CAX  single    1.471  0.020  1.471
 Q35  CAM  CAK  aromatic  1.386  0.020  1.386
 Q35  CAM  CBI  aromatic  1.394  0.020  1.394
 Q35  CAK  CAJ  aromatic  1.391  0.020  1.391
 Q35  CBI  CAX  single    1.506  0.020  1.506
 Q35  CBI  CAN  aromatic  1.390  0.020  1.390
 Q35  CAJ  CAL  aromatic  1.387  0.020  1.387
 Q35  CAN  CAL  aromatic  1.390  0.020  1.390
 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  CBS  CBF  OAI  115.99  3.000
 Q35  OAI  CBF  OAF  127.68  3.000
 Q35  CBS  CBF  OAF  116.26  3.000
 Q35  OBD  CBS  CAE  110.20  3.000
 Q35  CAE  CBS  CAD  109.23  3.000
 Q35  OBD  CBS  CAD  104.00  3.000
 Q35  CAE  CBS  CBF  114.58  3.000
 Q35  OBD  CBS  CBF  111.09  3.000
 Q35  CAD  CBS  CBF  107.14  3.000
 Q35  H4   CAD  H3   108.07  3.000
 Q35  H4   CAD  H2   107.74  3.000
 Q35  H3   CAD  H2   108.56  3.000
 Q35  H4   CAD  CBS  109.86  3.000
 Q35  H3   CAD  CBS  111.36  3.000
 Q35  H2   CAD  CBS  111.13  3.000
 Q35  H7   CAE  H6   107.76  3.000
 Q35  H7   CAE  H5   107.41  3.000
 Q35  H6   CAE  H5   107.86  3.000
 Q35  H7   CAE  CBS  109.87  3.000
 Q35  H6   CAE  CBS  110.12  3.000
 Q35  H5   CAE  CBS  113.62  3.000
 Q35  CBK  OBD  CBS  122.59  3.000
 Q35  CAO  CBK  CAP  118.35  3.000
 Q35  CAO  CBK  OBD  115.46  3.000
 Q35  CAP  CBK  OBD  126.19  3.000
 Q35  H8   CAP  CAR  118.01  3.000
 Q35  H8   CAP  CBK  121.87  3.000
 Q35  CAR  CAP  CBK  120.12  3.000
 Q35  H9   CAR  CBN  119.95  3.000
 Q35  H9   CAR  CAP  118.30  3.000
 Q35  CBN  CAR  CAP  121.76  3.000
 Q35  H10  CAO  CAQ  119.82  3.000
 Q35  H10  CAO  CBK  119.25  3.000
 Q35  CAQ  CAO  CBK  120.93  3.000
 Q35  H11  CAQ  CBN  120.48  3.000
 Q35  H11  CAQ  CAO  118.47  3.000
 Q35  CBN  CAQ  CAO  121.05  3.000
 Q35  CBO  CBN  CAQ  120.90  3.000
 Q35  CAQ  CBN  CAR  117.79  3.000
 Q35  CBO  CBN  CAR  121.31  3.000
 Q35  NAY  CBO  CAV  110.33  3.000
 Q35  NAY  CBO  CBN  121.37  3.000
 Q35  CAV  CBO  CBN  128.29  3.000
 Q35  H12  CAV  CBP  127.23  3.000
 Q35  H12  CAV  CBO  128.93  3.000
 Q35  CBP  CAV  CBO  103.83  3.000
 Q35  OBE  NAY  CBO  106.69  3.000
 Q35  CBP  OBE  NAY  109.63  3.000
 Q35  CBQ  CBP  OBE  117.47  3.000
 Q35  OBE  CBP  CAV  109.52  3.000
 Q35  CBQ  CBP  CAV  133.00  3.000
 Q35  H13  CBQ  OBC  110.08  3.000
 Q35  H13  CBQ  CAW  109.38  3.000
 Q35  OBC  CBQ  CAW  107.38  3.000
 Q35  H13  CBQ  CBP  108.16  3.000
 Q35  OBC  CBQ  CBP  109.12  3.000
 Q35  CAW  CBQ  CBP  112.72  3.000
 Q35  H15  CAW  H14  106.56  3.000
 Q35  H15  CAW  CAA  110.40  3.000
 Q35  H14  CAW  CAA  109.69  3.000
 Q35  H15  CAW  CBQ  110.15  3.000
 Q35  H14  CAW  CBQ  106.74  3.000
 Q35  CAA  CAW  CBQ  113.03  3.000
 Q35  H18  CAA  H17  107.95  3.000
 Q35  H18  CAA  H16  107.59  3.000
 Q35  H17  CAA  H16  107.49  3.000
 Q35  H18  CAA  CAW  111.47  3.000
 Q35  H17  CAA  CAW  112.07  3.000
 Q35  H16  CAA  CAW  110.09  3.000
 Q35  CBH  OBC  CBQ  117.75  3.000
 Q35  NBR  CBH  OAH  124.20  3.000
 Q35  NBR  CBH  OBC  111.66  3.000
 Q35  OAH  CBH  OBC  124.12  3.000
 Q35  CBG  NBR  CAX  117.26  3.000
 Q35  CAX  NBR  CBH  124.00  3.000
 Q35  CBG  NBR  CBH  117.07  3.000
 Q35  H20  CAX  H19  106.00  3.000
 Q35  H20  CAX  CBI  111.11  3.000
 Q35  H19  CAX  CBI  110.26  3.000
 Q35  H20  CAX  NBR  108.53  3.000
 Q35  H19  CAX  NBR  109.40  3.000
 Q35  CBI  CAX  NBR  111.37  3.000
 Q35  CAN  CBI  CAM  119.10  3.000
 Q35  CAN  CBI  CAX  120.43  3.000
 Q35  CAM  CBI  CAX  120.44  3.000
 Q35  H21  CAM  CAK  119.57  3.000
 Q35  H21  CAM  CBI  119.99  3.000
 Q35  CAK  CAM  CBI  120.44  3.000
 Q35  H22  CAK  CAJ  120.07  3.000
 Q35  H22  CAK  CAM  119.80  3.000
 Q35  CAJ  CAK  CAM  120.13  3.000
 Q35  H23  CAJ  CAL  120.12  3.000
 Q35  H23  CAJ  CAK  120.12  3.000
 Q35  CAL  CAJ  CAK  119.76  3.000
 Q35  H24  CAL  CAN  119.81  3.000
 Q35  H24  CAL  CAJ  120.18  3.000
 Q35  CAN  CAL  CAJ  120.01  3.000
 Q35  H25  CAN  CAL  119.72  3.000
 Q35  H25  CAN  CBI  119.72  3.000
 Q35  CAL  CAN  CBI  120.56  3.000
 Q35  NAZ  CBG  OAG  125.56  3.000
 Q35  OAG  CBG  NBR  122.62  3.000
 Q35  NAZ  CBG  NBR  111.79  3.000
 Q35  H26  NAZ  CBJ  114.91  3.000
 Q35  H26  NAZ  CBG  116.80  3.000
 Q35  CBJ  NAZ  CBG  127.64  3.000
 Q35  CAS  CBJ  CAT  120.75  3.000
 Q35  CAT  CBJ  NAZ  116.21  3.000
 Q35  CAS  CBJ  NAZ  123.00  3.000
 Q35  H27  CAT  CBM  119.69  3.000
 Q35  H27  CAT  CBJ  120.64  3.000
 Q35  CBM  CAT  CBJ  119.67  3.000
 Q35  H28  CAS  CBL  119.10  3.000
 Q35  H28  CAS  CBJ  122.14  3.000
 Q35  CBL  CAS  CBJ  118.75  3.000
 Q35  CAU  CBL  OBA  123.20  3.000
 Q35  CAU  CBL  CAS  121.51  3.000
 Q35  OBA  CBL  CAS  115.30  3.000
 Q35  CAB  OBA  CBL  119.08  3.000
 Q35  H31  CAB  H30  108.72  3.000
 Q35  H31  CAB  H29  108.69  3.000
 Q35  H30  CAB  H29  108.92  3.000
 Q35  H31  CAB  OBA  106.37  3.000
 Q35  H30  CAB  OBA  112.02  3.000
 Q35  H29  CAB  OBA  111.99  3.000
 Q35  H32  CAU  CBM  120.71  3.000
 Q35  H32  CAU  CBL  120.64  3.000
 Q35  CBM  CAU  CBL  118.65  3.000
 Q35  OBB  CBM  CAU  123.47  3.000
 Q35  OBB  CBM  CAT  115.86  3.000
 Q35  CAU  CBM  CAT  120.67  3.000
 Q35  CAC  OBB  CBM  119.00  3.000
 Q35  H35  CAC  H34  108.80  3.000
 Q35  H35  CAC  H33  108.69  3.000
 Q35  H34  CAC  H33  108.89  3.000
 Q35  H35  CAC  OBB  106.35  3.000
 Q35  H34  CAC  OBB  111.94  3.000
 Q35  H33  CAC  OBB  112.04  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_07  CAV  CBO  CBN  CAR   180.00   0.0  0
 Q35  CONST_08  NAY  CBO  CBN  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_11  CAV  CBO  CBN  CAQ     0.00   0.0  0
 Q35  CONST_12  NAY  CBO  CBN  CAQ   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_59  H26  NAZ  CBJ  CAT     0.00   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  Var_01    CAP  CBK  OBD  CBS    -0.86  30.0  2
 Q35  Var_02    CAM  CBI  CAX  NBR   -73.94  30.0  2
 Q35  Var_03    CAU  CBL  OBA  CAB     0.09  30.0  2
 Q35  Var_04    CBI  CAX  NBR  CBH   105.18  30.0  3
 Q35  Var_05    H29  CAB  OBA  CBL   -61.61  30.0  3
 Q35  Var_06    H33  CAC  OBB  CBM   -62.55  30.0  3
 Q35  Var_07    CAD  CBS  CBF  OAF   -98.00  30.0  2
 Q35  Var_08    OAH  CBH  OBC  CBQ     1.03  30.0  2
 Q35  Var_09    H2   CAD  CBS  CBF  -178.23  30.0  3
 Q35  Var_10    H5   CAE  CBS  CBF    60.08  30.0  3
 Q35  Var_11    H16  CAA  CAW  CBQ   173.62  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-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

