# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 04:01:38 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4CCCCC4)C(O)=O)[C@H]1O
#
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
 C5H  C5H  '(2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid'  ligand  85  43  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C5H
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
 C5H  CBI  C  CH2    0  -0.410   -7.3146  -2.3167   0.3678
 C5H  CBH  C  CH2    0  -0.430   -8.7940  -2.1759   0.0244
 C5H  CBM  C  CH2    0  -0.427   -8.9914  -1.8886  -1.4601
 C5H  CBL  C  CH2    0  -0.430   -8.1933  -0.6610  -1.8851
 C5H  CBK  C  CH2    0  -0.414   -6.7149  -0.8009  -1.5327
 C5H  CBJ  C  CH1    0  -0.236   -6.5089  -1.0836  -0.0449
 C5H  CBG  C  CH2    0  -0.458   -5.0401  -1.2682   0.3296
 C5H  CAA  C  CH1    0  -0.028   -4.1208  -0.0812   0.0553
 C5H  CAB  C  C      0   0.374   -4.6487   1.1869   0.7651
 C5H  OAD  O  O      0  -0.600   -4.4067   1.2969   1.9827
 C5H  OAC  O  OC    -1  -0.605   -5.3086   1.9764   0.0594
 C5H  O3   O  O2     0  -0.511   -2.8404  -0.4752   0.5152
 C5H  C3   C  CH1    0   0.031   -1.8086   0.4413   0.2779
 C5H  C2   C  CH1    0  -0.013   -0.7933  -0.1340  -0.7014
 C5H  O2   O  OH1    0  -0.665   -1.4409  -0.3676  -1.9274
 C5H  C4   C  CH1    0  -0.014   -1.1117   0.8238   1.5786
 C5H  O4   O  OH1    0  -0.661   -0.6344  -0.3565   2.1803
 C5H  C5   C  CH1    0  -0.005    0.0143   1.8064   1.2473
 C5H  C6   C  CH2    0  -0.177    0.7808   2.2268   2.4829
 C5H  O6   O  OH1    0  -0.665    1.6901   3.2468   2.1475
 C5H  O5   O  O2     0  -0.482    0.9257   1.2389   0.3333
 C5H  C1   C  CH1    0   0.299    0.3527   0.8640  -0.8896
 C5H  O1   O  O2     0  -0.511    1.3231   0.2456  -1.6497
 C5H  CAQ  C  CH1    0   0.044    2.1545   1.0752  -2.4469
 C5H  CAR  C  CH2    0  -0.459    1.7695   0.9164  -3.9130
 C5H  CAS  C  CH2    0  -0.443    2.6895   1.7128  -4.8313
 C5H  CAT  C  CH2    0  -0.443    4.1464   1.3275  -4.6036
 C5H  CAU  C  CH2    0  -0.457    4.5260   1.4945  -3.1373
 C5H  CAV  C  CH1    0   0.056    3.6099   0.6851  -2.2237
 C5H  OAW  O  O2     0  -0.491    3.9273   0.9312  -0.8681
 C5H  CAX  C  CH1    0   0.239    4.8776   0.1082  -0.2950
 C5H  OAY  O  O2     0  -0.512    4.3429  -1.1362   0.0886
 C5H  CAZ  C  CH1    0  -0.221    3.3346  -1.0505   1.0704
 C5H  CBN  C  CT     0   1.008    2.8038  -2.4613   1.2228
 C5H  FBP  F  F      0  -0.312    2.1768  -2.8676   0.1104
 C5H  FBQ  F  F      0  -0.308    3.7549  -3.3671   1.4755
 C5H  FBO  F  F      0  -0.311    1.9147  -2.5350   2.2224
 C5H  CBA  C  CH1    0  -0.038    3.8573  -0.4254   2.3687
 C5H  OBB  O  OH1    0  -0.669    4.8866  -1.1661   2.9679
 C5H  CBC  C  CH1    0   0.002    4.3885   0.9569   2.0003
 C5H  OBD  O  OH1    0  -0.682    4.8689   1.5776   3.1650
 C5H  CBE  C  CH1    0  -0.017    5.4638   0.8281   0.9253
 C5H  OBF  O  OH1    0  -0.674    5.9091   2.1200   0.6029
 C5H  H1   H  HCH2   0   0.219   -7.1923  -2.4981   1.4401
 C5H  H2   H  HCH2   0   0.201   -6.9067  -3.1976  -0.1434
 C5H  H3   H  HCH2   0   0.221   -9.3368  -3.0794   0.3143
 C5H  H4   H  HCH2   0   0.206   -9.2218  -1.3547   0.6105
 C5H  H5   H  HCH2   0   0.205   -8.6602  -2.7557  -2.0430
 C5H  H6   H  HCH2   0   0.221  -10.0523  -1.7497  -1.6838
 C5H  H7   H  HCH2   0   0.220   -8.3092  -0.4843  -2.9578
 C5H  H8   H  HCH2   0   0.206   -8.5978   0.2232  -1.3800
 C5H  H9   H  HCH2   0   0.196   -6.2779  -1.6215  -2.1162
 C5H  H10  H  HCH2   0   0.226   -6.1833   0.1091  -1.8162
 C5H  H11  H  HCH1   0   0.212   -6.9091  -0.2273   0.5129
 C5H  H12  H  HCH2   0   0.214   -4.9768  -1.5009   1.3984
 C5H  H13  H  HCH2   0   0.213   -4.6469  -2.1428  -0.2021
 C5H  H14  H  HCH1   0   0.188   -4.0794   0.1122  -1.0240
 C5H  H16  H  HCH1   0   0.220   -2.2028   1.3719  -0.1593
 C5H  H17  H  HCH1   0   0.221   -0.3741  -1.0633  -0.2892
 C5H  H18  H  HOH1   0   0.448   -0.8165  -0.8071  -2.5134
 C5H  H19  H  HCH1   0   0.238   -1.8432   1.3357   2.2157
 C5H  H20  H  HOH1   0   0.450   -0.3905  -0.1722   3.0913
 C5H  H21  H  HCH1   0   0.212   -0.4531   2.7070   0.8132
 C5H  H22  H  HCH2   0   0.211    0.0530   2.5689   3.2319
 C5H  H23  H  HCH2   0   0.206    1.2961   1.3565   2.9065
 C5H  H24  H  HOH1   0   0.454    2.3116   3.3455   2.8740
 C5H  H25  H  HCH1   0   0.193   -0.0405   1.7633  -1.4036
 C5H  H26  H  HCH1   0   0.217    2.0345   2.1275  -2.1523
 C5H  H27  H  HCH2   0   0.222    1.8186  -0.1457  -4.1776
 C5H  H28  H  HCH2   0   0.238    0.7301   1.2277  -4.0478
 C5H  H29  H  HCH2   0   0.236    2.4074   1.5456  -5.8729
 C5H  H30  H  HCH2   0   0.219    2.5615   2.7838  -4.6426
 C5H  H31  H  HCH2   0   0.219    4.3000   0.2869  -4.9080
 C5H  H32  H  HCH2   0   0.236    4.8051   1.9337  -5.2287
 C5H  H33  H  HCH2   0   0.235    5.5645   1.1913  -2.9770
 C5H  H34  H  HCH2   0   0.223    4.4599   2.5506  -2.8553
 C5H  H35  H  HCH1   0   0.214    3.7139  -0.3842  -2.4588
 C5H  H36  H  HCH1   0   0.229    5.6773  -0.1421  -1.0052
 C5H  H37  H  HCH1   0   0.308    2.4901  -0.4391   0.7302
 C5H  H38  H  HCH1   0   0.252    3.0107  -0.2947   3.0557
 C5H  H39  H  HOH1   0   0.465    4.5057  -1.8168   3.5637
 C5H  H40  H  HCH1   0   0.244    3.5504   1.5268   1.5771
 C5H  H41  H  HOH1   0   0.459    5.2214   2.4387   2.9155
 C5H  H42  H  HCH1   0   0.245    6.2871   0.2116   1.3077
 C5H  H43  H  HOH1   0   0.464    6.7298   2.0525   0.1048

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
 C5H  OAD  CAB  deloc   1.246  0.020  1.246
 C5H  CBI  CBH  single  1.525  0.020  1.525
 C5H  CBI  CBJ  single  1.530  0.020  1.530
 C5H  CBH  CBM  single  1.525  0.020  1.525
 C5H  CBG  CBJ  single  1.527  0.020  1.527
 C5H  CBG  CAA  single  1.526  0.020  1.526
 C5H  CAB  OAC  deloc   1.248  0.020  1.248
 C5H  CAB  CAA  single  1.546  0.020  1.546
 C5H  CBM  CBL  single  1.525  0.020  1.525
 C5H  CBJ  CBK  single  1.528  0.020  1.528
 C5H  CAA  O3   single  1.416  0.020  1.416
 C5H  CBK  CBL  single  1.526  0.020  1.526
 C5H  O3   C3   single  1.400  0.020  1.400
 C5H  O2   C2   single  1.406  0.020  1.406
 C5H  C3   C2   single  1.523  0.020  1.523
 C5H  C3   C4   single  1.524  0.020  1.524
 C5H  C2   C1   single  1.531  0.020  1.531
 C5H  C4   O4   single  1.408  0.020  1.408
 C5H  C4   C5   single  1.531  0.020  1.531
 C5H  C1   O1   single  1.379  0.020  1.379
 C5H  C1   O5   single  1.402  0.020  1.402
 C5H  C5   O5   single  1.410  0.020  1.410
 C5H  C5   C6   single  1.514  0.020  1.514
 C5H  O6   C6   single  1.407  0.020  1.407
 C5H  CAR  CAS  single  1.524  0.020  1.524
 C5H  CAR  CAQ  single  1.524  0.020  1.524
 C5H  CAS  CAT  single  1.524  0.020  1.524
 C5H  O1   CAQ  single  1.419  0.020  1.419
 C5H  CAQ  CAV  single  1.523  0.020  1.523
 C5H  FBP  CBN  single  1.340  0.020  1.340
 C5H  FBO  CBN  single  1.340  0.020  1.340
 C5H  CAT  CAU  single  1.524  0.020  1.524
 C5H  CAV  CAU  single  1.526  0.020  1.526
 C5H  CAV  OAW  single  1.414  0.020  1.414
 C5H  CBN  CAZ  single  1.515  0.020  1.515
 C5H  CBN  FBQ  single  1.337  0.020  1.337
 C5H  CAZ  OAY  single  1.410  0.020  1.410
 C5H  CAZ  CBA  single  1.533  0.020  1.533
 C5H  OAW  CAX  single  1.382  0.020  1.382
 C5H  OAY  CAX  single  1.408  0.020  1.408
 C5H  CBA  CBC  single  1.526  0.020  1.526
 C5H  CBA  OBB  single  1.403  0.020  1.403
 C5H  CAX  CBE  single  1.533  0.020  1.533
 C5H  CBC  CBE  single  1.526  0.020  1.526
 C5H  CBC  OBD  single  1.404  0.020  1.404
 C5H  CBE  OBF  single  1.404  0.020  1.404
 C5H  CBI  H1   single  0.970  0.020  1.090
 C5H  CBI  H2   single  0.970  0.020  1.090
 C5H  CBH  H3   single  0.970  0.020  1.090
 C5H  CBH  H4   single  0.970  0.020  1.090
 C5H  CBM  H5   single  0.970  0.020  1.090
 C5H  CBM  H6   single  0.970  0.020  1.090
 C5H  CBL  H7   single  0.970  0.020  1.090
 C5H  CBL  H8   single  0.970  0.020  1.090
 C5H  CBK  H9   single  0.970  0.020  1.090
 C5H  CBK  H10  single  0.970  0.020  1.090
 C5H  CBJ  H11  single  0.970  0.020  1.090
 C5H  CBG  H12  single  0.970  0.020  1.090
 C5H  CBG  H13  single  0.970  0.020  1.090
 C5H  CAA  H14  single  0.970  0.020  1.090
 C5H  C3   H16  single  0.970  0.020  1.090
 C5H  C2   H17  single  0.970  0.020  1.090
 C5H  O2   H18  single  0.850  0.020  0.980
 C5H  C4   H19  single  0.970  0.020  1.090
 C5H  O4   H20  single  0.850  0.020  0.980
 C5H  C5   H21  single  0.970  0.020  1.090
 C5H  C6   H22  single  0.970  0.020  1.090
 C5H  C6   H23  single  0.970  0.020  1.090
 C5H  O6   H24  single  0.850  0.020  0.980
 C5H  C1   H25  single  0.970  0.020  1.090
 C5H  CAQ  H26  single  0.970  0.020  1.090
 C5H  CAR  H27  single  0.970  0.020  1.090
 C5H  CAR  H28  single  0.970  0.020  1.090
 C5H  CAS  H29  single  0.970  0.020  1.090
 C5H  CAS  H30  single  0.970  0.020  1.090
 C5H  CAT  H31  single  0.970  0.020  1.090
 C5H  CAT  H32  single  0.970  0.020  1.090
 C5H  CAU  H33  single  0.970  0.020  1.090
 C5H  CAU  H34  single  0.970  0.020  1.090
 C5H  CAV  H35  single  0.970  0.020  1.090
 C5H  CAX  H36  single  0.970  0.020  1.090
 C5H  CAZ  H37  single  0.970  0.020  1.090
 C5H  CBA  H38  single  0.970  0.020  1.090
 C5H  OBB  H39  single  0.850  0.020  0.980
 C5H  CBC  H40  single  0.970  0.020  1.090
 C5H  OBD  H41  single  0.850  0.020  0.980
 C5H  CBE  H42  single  0.970  0.020  1.090
 C5H  OBF  H43  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
 C5H  H2   CBI  H1   106.37  3.000
 C5H  H2   CBI  CBJ  109.01  3.000
 C5H  H1   CBI  CBJ  109.82  3.000
 C5H  H2   CBI  CBH  109.26  3.000
 C5H  H1   CBI  CBH  110.14  3.000
 C5H  CBJ  CBI  CBH  112.07  3.000
 C5H  H4   CBH  H3   106.48  3.000
 C5H  H4   CBH  CBM  109.21  3.000
 C5H  H3   CBH  CBM  110.47  3.000
 C5H  H4   CBH  CBI  109.11  3.000
 C5H  H3   CBH  CBI  110.22  3.000
 C5H  CBM  CBH  CBI  111.23  3.000
 C5H  H6   CBM  H5   106.56  3.000
 C5H  H6   CBM  CBL  110.40  3.000
 C5H  H5   CBM  CBL  109.31  3.000
 C5H  H6   CBM  CBH  110.41  3.000
 C5H  H5   CBM  CBH  109.24  3.000
 C5H  CBL  CBM  CBH  110.81  3.000
 C5H  H8   CBL  H7   106.43  3.000
 C5H  H8   CBL  CBK  108.97  3.000
 C5H  H7   CBL  CBK  110.12  3.000
 C5H  H8   CBL  CBM  109.15  3.000
 C5H  H7   CBL  CBM  110.37  3.000
 C5H  CBK  CBL  CBM  111.64  3.000
 C5H  H10  CBK  H9   106.94  3.000
 C5H  H10  CBK  CBJ  109.96  3.000
 C5H  H9   CBK  CBJ  109.00  3.000
 C5H  H10  CBK  CBL  109.60  3.000
 C5H  H9   CBK  CBL  109.35  3.000
 C5H  CBJ  CBK  CBL  111.86  3.000
 C5H  H11  CBJ  CBG  108.69  3.000
 C5H  H11  CBJ  CBK  107.53  3.000
 C5H  CBG  CBJ  CBK  113.01  3.000
 C5H  H11  CBJ  CBI  107.44  3.000
 C5H  CBK  CBJ  CBI  109.92  3.000
 C5H  CBG  CBJ  CBI  110.06  3.000
 C5H  H13  CBG  H12  106.43  3.000
 C5H  H13  CBG  CAA  108.49  3.000
 C5H  H12  CBG  CAA  107.80  3.000
 C5H  H13  CBG  CBJ  108.81  3.000
 C5H  H12  CBG  CBJ  108.70  3.000
 C5H  CAA  CBG  CBJ  116.18  3.000
 C5H  H14  CAA  O3   109.54  3.000
 C5H  H14  CAA  CAB  108.66  3.000
 C5H  O3   CAA  CAB  112.81  3.000
 C5H  H14  CAA  CBG  109.67  3.000
 C5H  O3   CAA  CBG  105.65  3.000
 C5H  CAB  CAA  CBG  110.47  3.000
 C5H  OAC  CAB  OAD  126.83  3.000
 C5H  OAC  CAB  CAA  116.10  3.000
 C5H  OAD  CAB  CAA  117.04  3.000
 C5H  C3   O3   CAA  115.40  3.000
 C5H  H16  C3   C4   106.88  3.000
 C5H  H16  C3   C2   107.61  3.000
 C5H  C4   C3   C2   109.79  3.000
 C5H  H16  C3   O3   110.89  3.000
 C5H  C4   C3   O3   110.88  3.000
 C5H  C2   C3   O3   110.66  3.000
 C5H  H17  C2   C1   108.15  3.000
 C5H  H17  C2   O2   111.22  3.000
 C5H  C1   C2   O2   110.23  3.000
 C5H  H17  C2   C3   109.41  3.000
 C5H  C1   C2   C3   109.37  3.000
 C5H  O2   C2   C3   108.44  3.000
 C5H  H18  O2   C2   107.93  3.000
 C5H  H19  C4   C5   108.46  3.000
 C5H  H19  C4   O4   111.66  3.000
 C5H  C5   C4   O4   112.41  3.000
 C5H  H19  C4   C3   107.93  3.000
 C5H  C5   C4   C3   108.22  3.000
 C5H  O4   C4   C3   108.01  3.000
 C5H  H20  O4   C4   109.29  3.000
 C5H  H21  C5   O5   110.32  3.000
 C5H  H21  C5   C6   107.99  3.000
 C5H  O5   C5   C6   108.28  3.000
 C5H  H21  C5   C4   107.30  3.000
 C5H  C6   C5   C4   111.97  3.000
 C5H  O5   C5   C4   110.94  3.000
 C5H  H23  C6   H22  107.15  3.000
 C5H  H23  C6   O6   111.33  3.000
 C5H  H22  C6   O6   111.39  3.000
 C5H  H23  C6   C5   109.44  3.000
 C5H  H22  C6   C5   107.91  3.000
 C5H  O6   C6   C5   109.52  3.000
 C5H  H24  O6   C6   108.19  3.000
 C5H  C1   O5   C5   114.14  3.000
 C5H  H25  C1   O1   110.98  3.000
 C5H  H25  C1   O5   109.44  3.000
 C5H  O1   C1   O5   108.25  3.000
 C5H  H25  C1   C2   108.69  3.000
 C5H  O5   C1   C2   111.91  3.000
 C5H  O1   C1   C2   107.59  3.000
 C5H  CAQ  O1   C1   117.36  3.000
 C5H  H26  CAQ  CAV  108.06  3.000
 C5H  H26  CAQ  CAR  109.26  3.000
 C5H  CAV  CAQ  CAR  110.83  3.000
 C5H  H26  CAQ  O1   110.19  3.000
 C5H  CAV  CAQ  O1   109.13  3.000
 C5H  CAR  CAQ  O1   109.36  3.000
 C5H  H28  CAR  H27  106.79  3.000
 C5H  H28  CAR  CAS  110.53  3.000
 C5H  H27  CAR  CAS  109.50  3.000
 C5H  H28  CAR  CAQ  109.21  3.000
 C5H  H27  CAR  CAQ  108.78  3.000
 C5H  CAS  CAR  CAQ  111.87  3.000
 C5H  H30  CAS  H29  106.49  3.000
 C5H  H30  CAS  CAT  109.46  3.000
 C5H  H29  CAS  CAT  110.53  3.000
 C5H  H30  CAS  CAR  109.67  3.000
 C5H  H29  CAS  CAR  109.80  3.000
 C5H  CAT  CAS  CAR  110.79  3.000
 C5H  H32  CAT  H31  106.49  3.000
 C5H  H32  CAT  CAU  109.86  3.000
 C5H  H31  CAT  CAU  109.68  3.000
 C5H  H32  CAT  CAS  110.54  3.000
 C5H  H31  CAT  CAS  109.44  3.000
 C5H  CAU  CAT  CAS  110.74  3.000
 C5H  H34  CAU  H33  106.68  3.000
 C5H  H34  CAU  CAV  108.73  3.000
 C5H  H33  CAU  CAV  109.59  3.000
 C5H  H34  CAU  CAT  109.78  3.000
 C5H  H33  CAU  CAT  110.32  3.000
 C5H  CAV  CAU  CAT  111.62  3.000
 C5H  H35  CAV  OAW  110.67  3.000
 C5H  H35  CAV  CAU  109.32  3.000
 C5H  OAW  CAV  CAU  110.30  3.000
 C5H  H35  CAV  CAQ  107.94  3.000
 C5H  OAW  CAV  CAQ  108.08  3.000
 C5H  CAU  CAV  CAQ  110.49  3.000
 C5H  CAX  OAW  CAV  116.64  3.000
 C5H  H36  CAX  CBE  110.07  3.000
 C5H  H36  CAX  OAY  104.55  3.000
 C5H  CBE  CAX  OAY  110.08  3.000
 C5H  H36  CAX  OAW  111.62  3.000
 C5H  CBE  CAX  OAW  108.26  3.000
 C5H  OAY  CAX  OAW  112.23  3.000
 C5H  CAZ  OAY  CAX  114.06  3.000
 C5H  H37  CAZ  CBA  107.34  3.000
 C5H  H37  CAZ  CBN  106.29  3.000
 C5H  CBA  CAZ  CBN  114.46  3.000
 C5H  H37  CAZ  OAY  111.63  3.000
 C5H  CBA  CAZ  OAY  111.76  3.000
 C5H  CBN  CAZ  OAY  105.30  3.000
 C5H  FBO  CBN  FBQ  107.08  3.000
 C5H  FBQ  CBN  FBP  106.51  3.000
 C5H  FBO  CBN  FBP  106.98  3.000
 C5H  FBQ  CBN  CAZ  113.61  3.000
 C5H  FBO  CBN  CAZ  111.02  3.000
 C5H  FBP  CBN  CAZ  111.27  3.000
 C5H  H38  CBA  CBC  108.15  3.000
 C5H  H38  CBA  OBB  111.19  3.000
 C5H  CBC  CBA  OBB  109.03  3.000
 C5H  H38  CBA  CAZ  108.39  3.000
 C5H  OBB  CBA  CAZ  113.38  3.000
 C5H  CBC  CBA  CAZ  106.48  3.000
 C5H  H39  OBB  CBA  109.36  3.000
 C5H  H40  CBC  CBE  108.06  3.000
 C5H  H40  CBC  OBD  110.57  3.000
 C5H  CBE  CBC  OBD  112.36  3.000
 C5H  H40  CBC  CBA  107.30  3.000
 C5H  OBD  CBC  CBA  108.61  3.000
 C5H  CBE  CBC  CBA  109.81  3.000
 C5H  H41  OBD  CBC  107.78  3.000
 C5H  H42  CBE  OBF  111.04  3.000
 C5H  H42  CBE  CBC  109.31  3.000
 C5H  OBF  CBE  CBC  107.91  3.000
 C5H  H42  CBE  CAX  107.49  3.000
 C5H  OBF  CBE  CAX  111.75  3.000
 C5H  CBC  CBE  CAX  109.32  3.000
 C5H  H43  OBF  CBE  108.95  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
 C5H  Var_01  CBL  CBM  CBH  CBI  -55.04  30.0  1
 C5H  Var_02  CBK  CBL  CBM  CBH   54.99  30.0  1
 C5H  Var_03  CBJ  CBI  CBH  CBM   56.05  30.0  1
 C5H  Var_04  CBJ  CBK  CBL  CBM  -55.63  30.0  1
 C5H  Var_05  CAT  CAS  CAR  CAQ   55.53  30.0  1
 C5H  Var_06  CAU  CAT  CAS  CAR  -55.30  30.0  1
 C5H  Var_07  CAV  CAU  CAT  CAS   56.42  30.0  1

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
 C5H  chir_01  CBJ  CBI  CBG  CBK  negativ
 C5H  chir_02  CAA  O3   CBG  CAB  negativ
 C5H  chir_03  C3   O3   C2   C4   positiv
 C5H  chir_04  C2   O2   C1   C3   negativ
 C5H  chir_05  C4   O4   C3   C5   positiv
 C5H  chir_06  C5   O5   C4   C6   negativ
 C5H  chir_07  C1   O5   O1   C2   negativ
 C5H  chir_08  CAQ  O1   CAV  CAR  negativ
 C5H  chir_09  CAV  OAW  CAU  CAQ  positiv
 C5H  chir_10  CAX  OAW  OAY  CBE  positiv
 C5H  chir_11  CAZ  OAY  CBN  CBA  negativ
 C5H  chir_12  CBA  OBB  CAZ  CBC  positiv
 C5H  chir_13  CBC  OBD  CBE  CBA  negativ
 C5H  chir_14  CBE  OBF  CBC  CAX  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
 C5H  plan-1  CAA  0.020
 C5H  plan-1  CAB  0.020
 C5H  plan-1  OAD  0.020
 C5H  plan-1  OAC  0.020

