# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:48:32 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: undecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](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
 UMQ  UMQ  'undecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside'  ligand  78  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UMQ
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
 UMQ  C2    C  CR16  0  -0.013   1.0260  -0.2558  -6.4378
 UMQ  C4    C  CR16  0   0.032  -1.1604   0.4728  -7.3847
 UMQ  C5    C  CR16  0  -0.015  -1.8370  -0.2046  -6.1924
 UMQ  C6    C  CH2   0  -0.161  -3.1734  -0.8121  -6.5623
 UMQ  O2    O  OH1   0  -0.690   2.3399   0.0859  -6.0870
 UMQ  O4    O  OH1   0  -0.673  -1.9714   1.5505  -7.7839
 UMQ  C1    C  CR16  0   0.222   0.2550  -0.9021  -5.2855
 UMQ  C3    C  CR16  0  -0.009   0.2377   0.9311  -6.9857
 UMQ  O1    O  O2    0  -0.517   0.2050  -0.0001  -4.2139
 UMQ  O3    O  OH1   0  -0.676   0.8503   1.4776  -8.1303
 UMQ  O5    O  O     0  -0.495  -1.0224  -1.2622  -5.7048
 UMQ  O6    O  OH1   0  -0.663  -3.7742  -1.3253  -5.3972
 UMQ  C1'   C  CH1   0   0.299   0.7908   0.1908  -0.1441
 UMQ  C2'   C  CH1   0  -0.026   2.0378   0.3615  -1.0058
 UMQ  C3'   C  CH1   0   0.014   1.6107   0.6611  -2.4342
 UMQ  C4'   C  CH1   0   0.017   0.6462  -0.4056  -2.9390
 UMQ  C5'   C  CH1   0  -0.009  -0.5256  -0.5446  -1.9550
 UMQ  C6'   C  CH2   0  -0.185  -1.4712  -1.6641  -2.3331
 UMQ  O3'   O  OH1   0  -0.671   2.7142   0.7036  -3.3095
 UMQ  O5'   O  O2    0  -0.493  -0.0148  -0.8333  -0.6700
 UMQ  O6'   O  OH1   0  -0.668  -2.5229  -1.6970  -1.3958
 UMQ  O2'   O  OH1   0  -0.668   2.8268   1.4366  -0.5652
 UMQ  CB    C  CH2   0  -0.465   0.8153  -0.3268   3.4815
 UMQ  CC    C  CH2   0  -0.426  -0.0053   0.1813   4.6608
 UMQ  CD    C  CH2   0  -0.413   0.4931  -0.3417   6.0021
 UMQ  CF    C  CH2   0  -0.413  -0.2445   0.2670   7.1877
 UMQ  CG    C  CH2   0  -0.413   0.2469  -0.2446   8.5358
 UMQ  CH    C  CH2   0  -0.412  -0.4568   0.4120   9.7165
 UMQ  CI    C  CH2   0  -0.412   0.0326  -0.0878  11.0698
 UMQ  CJ    C  CH2   0  -0.406  -0.6606   0.5889  12.2453
 UMQ  CK    C  CH2   0  -0.419  -0.1733   0.0957  13.6020
 UMQ  CL    C  CH3   0  -0.663  -0.8693   0.7840  14.7678
 UMQ  H21   H  HCR6  0   0.237   1.1036  -1.0079  -7.2319
 UMQ  H41   H  HCR6  0   0.211  -1.0603  -0.2674  -8.1954
 UMQ  H51   H  HCR6  0   0.230  -1.9978   0.5462  -5.4064
 UMQ  H61   H  HCH2  0   0.212  -3.7892  -0.0353  -7.0271
 UMQ  H62   H  HCH2  0   0.196  -3.0118  -1.5924  -7.3190
 UMQ  HO21  H  HOH1  0   0.450   2.3544   0.4874  -5.2021
 UMQ  HO41  H  HOH1  0   0.455  -1.5614   1.9690  -8.5478
 UMQ  H11   H  HCR6  0   0.252   0.7479  -1.8325  -4.9798
 UMQ  H31   H  HCR6  0   0.210   0.1375   1.6941  -6.1982
 UMQ  HO31  H  HOH1  0   0.453   1.7131   1.8199  -7.8745
 UMQ  HO61  H  HOH1  0   0.456  -4.6386  -1.6712  -5.6362
 UMQ  H1'1  H  HCH1  0   0.187   0.2245   1.1410  -0.1337
 UMQ  H2'1  H  HCH1  0   0.227   2.6003  -0.5849  -0.9924
 UMQ  H3'1  H  HCH1  0   0.230   1.0774   1.6247  -2.4379
 UMQ  H4'1  H  HCH1  0   0.240   1.1726  -1.3702  -2.9970
 UMQ  H5'1  H  HCH1  0   0.227  -1.0838   0.4062  -1.9394
 UMQ  H6'1  H  HCH2  0   0.235  -1.8453  -1.4877  -3.3444
 UMQ  H6'2  H  HCH2  0   0.193  -0.9118  -2.6110  -2.3529
 UMQ  HO3'  H  HOH1  0   0.466   3.2604   1.4645  -3.0848
 UMQ  HO6'  H  HOH1  0   0.454  -3.2057  -2.2789  -1.7398
 UMQ  HO2'  H  HOH1  0   0.456   3.2107   1.2045   0.2864
 UMQ  HA1   H  HCH2  0   0.211  -0.7179  -0.2341   1.9720
 UMQ  HA2   H  HCH2  0   0.207   0.1687   1.2769   2.1982
 UMQ  HB1   H  HCH2  0   0.223   1.8535  -0.0009   3.5982
 UMQ  HB2   H  HCH2  0   0.225   0.8250  -1.4209   3.4760
 UMQ  HC1   H  HCH2  0   0.216  -1.0570  -0.0944   4.5304
 UMQ  HC2   H  HCH2  0   0.214   0.0221   1.2763   4.6696
 UMQ  HD1   H  HCH2  0   0.209   1.5640  -0.1311   6.0975
 UMQ  HD2   H  HCH2  0   0.211   0.3956  -1.4324   6.0289
 UMQ  HF1   H  HCH2  0   0.208  -1.3177   0.0688   7.0923
 UMQ  HF2   H  HCH2  0   0.207  -0.1359   1.3570   7.1541
 UMQ  HG1   H  HCH2  0   0.206   1.3261  -0.0731   8.6172
 UMQ  HG2   H  HCH2  0   0.207   0.1097  -1.3305   8.5869
 UMQ  HH1   H  HCH2  0   0.207  -1.5365   0.2433   9.6361
 UMQ  HH2   H  HCH2  0   0.206  -0.3175   1.4975   9.6599
 UMQ  HI1   H  HCH2  0   0.206   1.1141   0.0717  11.1463
 UMQ  HI2   H  HCH2  0   0.206  -0.1172  -1.1713  11.1340
 UMQ  HJ1   H  HCH2  0   0.206  -1.7423   0.4305  12.1693
 UMQ  HJ2   H  HCH2  0   0.205  -0.5106   1.6724  12.1789
 UMQ  HK1   H  HCH2  0   0.210   0.9075   0.2520  13.6760
 UMQ  HK2   H  HCH2  0   0.210  -0.3266  -0.9859  13.6698
 UMQ  HL1   H  HCH3  0   0.226  -0.5050   0.4162  15.7276
 UMQ  HL2   H  HCH3  0   0.215  -0.7049   1.8630  14.7434
 UMQ  HL3   H  HCH3  0   0.216  -1.9478   0.6171  14.7373
 UMQ  O1'   O  O2    0  -0.503   1.1805  -0.1700   1.1257
 UMQ  CA    C  CH2   0  -0.142   0.2764   0.1853   2.1623

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
 UMQ  C2   O2    single  1.402  0.020  1.402
 UMQ  C2   C1    single  1.530  0.020  1.530
 UMQ  C2   C3    single  1.527  0.020  1.527
 UMQ  C2   H21   single  0.970  0.020  1.090
 UMQ  C4   C5    single  1.529  0.020  1.529
 UMQ  C4   O4    single  1.407  0.020  1.407
 UMQ  C4   C3    single  1.524  0.020  1.524
 UMQ  C4   H41   single  0.970  0.020  1.090
 UMQ  C5   C6    single  1.514  0.020  1.514
 UMQ  C5   O5    single  1.421  0.020  1.421
 UMQ  C5   H51   single  0.970  0.020  1.090
 UMQ  C6   O6    single  1.408  0.020  1.408
 UMQ  C6   H61   single  0.970  0.020  1.090
 UMQ  C6   H62   single  0.970  0.020  1.090
 UMQ  O2   HO21  single  0.850  0.020  0.980
 UMQ  O4   HO41  single  0.850  0.020  0.980
 UMQ  C1   O1    single  1.402  0.020  1.402
 UMQ  C1   O5    single  1.392  0.020  1.392
 UMQ  C1   H11   single  0.970  0.020  1.090
 UMQ  C3   O3    single  1.409  0.020  1.409
 UMQ  C3   H31   single  0.970  0.020  1.090
 UMQ  O1   C4'   single  1.409  0.020  1.409
 UMQ  O3   HO31  single  0.850  0.020  0.980
 UMQ  O6   HO61  single  0.850  0.020  0.980
 UMQ  C1'  C2'   single  1.525  0.020  1.525
 UMQ  C1'  O1'   single  1.376  0.020  1.376
 UMQ  C1'  O5'   single  1.405  0.020  1.405
 UMQ  C1'  H1'1  single  0.970  0.020  1.090
 UMQ  C2'  C3'   single  1.521  0.020  1.521
 UMQ  C2'  O2'   single  1.405  0.020  1.405
 UMQ  C2'  H2'1  single  0.970  0.020  1.090
 UMQ  C3'  C4'   single  1.524  0.020  1.524
 UMQ  C3'  O3'   single  1.409  0.020  1.409
 UMQ  C3'  H3'1  single  0.970  0.020  1.090
 UMQ  C4'  C5'   single  1.536  0.020  1.536
 UMQ  C4'  H4'1  single  0.970  0.020  1.090
 UMQ  C5'  C6'   single  1.513  0.020  1.513
 UMQ  C5'  O5'   single  1.413  0.020  1.413
 UMQ  C5'  H5'1  single  0.970  0.020  1.090
 UMQ  C6'  O6'   single  1.409  0.020  1.409
 UMQ  C6'  H6'1  single  0.970  0.020  1.090
 UMQ  C6'  H6'2  single  0.970  0.020  1.090
 UMQ  O1'  CA    single  1.421  0.020  1.421
 UMQ  O3'  HO3'  single  0.850  0.020  0.980
 UMQ  O6'  HO6'  single  0.850  0.020  0.980
 UMQ  O2'  HO2'  single  0.850  0.020  0.980
 UMQ  CA   CB    single  1.514  0.020  1.514
 UMQ  CA   HA1   single  0.970  0.020  1.090
 UMQ  CA   HA2   single  0.970  0.020  1.090
 UMQ  CB   CC    single  1.524  0.020  1.524
 UMQ  CB   HB1   single  0.970  0.020  1.090
 UMQ  CB   HB2   single  0.970  0.020  1.090
 UMQ  CC   CD    single  1.524  0.020  1.524
 UMQ  CC   HC1   single  0.970  0.020  1.090
 UMQ  CC   HC2   single  0.970  0.020  1.090
 UMQ  CD   CF    single  1.523  0.020  1.523
 UMQ  CD   HD1   single  0.970  0.020  1.090
 UMQ  CD   HD2   single  0.970  0.020  1.090
 UMQ  CF   CG    single  1.523  0.020  1.523
 UMQ  CF   HF1   single  0.970  0.020  1.090
 UMQ  CF   HF2   single  0.970  0.020  1.090
 UMQ  CG   CH    single  1.523  0.020  1.523
 UMQ  CG   HG1   single  0.970  0.020  1.090
 UMQ  CG   HG2   single  0.970  0.020  1.090
 UMQ  CH   CI    single  1.523  0.020  1.523
 UMQ  CH   HH1   single  0.970  0.020  1.090
 UMQ  CH   HH2   single  0.970  0.020  1.090
 UMQ  CI   CJ    single  1.523  0.020  1.523
 UMQ  CI   HI1   single  0.970  0.020  1.090
 UMQ  CI   HI2   single  0.970  0.020  1.090
 UMQ  CJ   CK    single  1.524  0.020  1.524
 UMQ  CJ   HJ1   single  0.970  0.020  1.090
 UMQ  CJ   HJ2   single  0.970  0.020  1.090
 UMQ  CK   CL    single  1.522  0.020  1.522
 UMQ  CK   HK1   single  0.970  0.020  1.090
 UMQ  CK   HK2   single  0.970  0.020  1.090
 UMQ  CL   HL1   single  0.970  0.020  1.090
 UMQ  CL   HL2   single  0.970  0.020  1.090
 UMQ  CL   HL3   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
 UMQ  H21   C2   C3    108.05  3.000
 UMQ  H21   C2   C1    106.95  3.000
 UMQ  C3    C2   C1    109.79  3.000
 UMQ  H21   C2   O2    106.38  3.000
 UMQ  C3    C2   O2    112.59  3.000
 UMQ  C1    C2   O2    112.75  3.000
 UMQ  H41   C4   C3    108.13  3.000
 UMQ  H41   C4   O4    110.98  3.000
 UMQ  C3    C4   O4    111.88  3.000
 UMQ  H41   C4   C5    108.43  3.000
 UMQ  C3    C4   C5    109.57  3.000
 UMQ  O4    C4   C5    107.80  3.000
 UMQ  H51   C5   O5    110.30  3.000
 UMQ  H51   C5   C6    108.65  3.000
 UMQ  O5    C5   C6    106.93  3.000
 UMQ  H51   C5   C4    108.65  3.000
 UMQ  O5    C5   C4    110.09  3.000
 UMQ  C6    C5   C4    112.20  3.000
 UMQ  H62   C6   H61   107.11  3.000
 UMQ  H62   C6   O6    111.95  3.000
 UMQ  H61   C6   O6    111.71  3.000
 UMQ  H62   C6   C5    108.86  3.000
 UMQ  H61   C6   C5    108.39  3.000
 UMQ  O6    C6   C5    108.71  3.000
 UMQ  HO21  O2   C2    110.03  3.000
 UMQ  HO41  O4   C4    108.23  3.000
 UMQ  H11   C1   O5    106.08  3.000
 UMQ  H11   C1   O1    110.43  3.000
 UMQ  O5    C1   O1    111.35  3.000
 UMQ  H11   C1   C2    110.00  3.000
 UMQ  O5    C1   C2    110.18  3.000
 UMQ  O1    C1   C2    108.79  3.000
 UMQ  H31   C3   O3    110.60  3.000
 UMQ  H31   C3   C4    108.18  3.000
 UMQ  O3    C3   C4    107.63  3.000
 UMQ  H31   C3   C2    109.21  3.000
 UMQ  O3    C3   C2    111.64  3.000
 UMQ  C4    C3   C2    109.50  3.000
 UMQ  C4'   O1   C1    119.70  3.000
 UMQ  HO31  O3   C3    108.17  3.000
 UMQ  C1    O5   C5    115.90  3.000
 UMQ  HO61  O6   C6    108.01  3.000
 UMQ  H1'1  C1'  O5'   109.64  3.000
 UMQ  H1'1  C1'  O1'   111.19  3.000
 UMQ  O5'   C1'  O1'   108.46  3.000
 UMQ  H1'1  C1'  C2'   109.13  3.000
 UMQ  O5'   C1'  C2'   109.81  3.000
 UMQ  O1'   C1'  C2'   108.61  3.000
 UMQ  H2'1  C2'  O2'   111.54  3.000
 UMQ  H2'1  C2'  C3'   108.93  3.000
 UMQ  O2'   C2'  C3'   107.55  3.000
 UMQ  H2'1  C2'  C1'   108.33  3.000
 UMQ  O2'   C2'  C1'   111.57  3.000
 UMQ  C3'   C2'  C1'   108.85  3.000
 UMQ  H3'1  C3'  O3'   110.54  3.000
 UMQ  H3'1  C3'  C4'   107.75  3.000
 UMQ  O3'   C3'  C4'   108.12  3.000
 UMQ  H3'1  C3'  C2'   108.15  3.000
 UMQ  O3'   C3'  C2'   111.68  3.000
 UMQ  C4'   C3'  C2'   110.54  3.000
 UMQ  H4'1  C4'  C5'   108.62  3.000
 UMQ  H4'1  C4'  C3'   109.16  3.000
 UMQ  C5'   C4'  C3'   109.50  3.000
 UMQ  H4'1  C4'  O1    110.76  3.000
 UMQ  C5'   C4'  O1    111.52  3.000
 UMQ  C3'   C4'  O1    107.24  3.000
 UMQ  H5'1  C5'  O5'   110.27  3.000
 UMQ  H5'1  C5'  C6'   108.97  3.000
 UMQ  O5'   C5'  C6'   107.58  3.000
 UMQ  H5'1  C5'  C4'   108.49  3.000
 UMQ  O5'   C5'  C4'   108.98  3.000
 UMQ  C6'   C5'  C4'   112.54  3.000
 UMQ  H6'2  C6'  H6'1  107.24  3.000
 UMQ  H6'2  C6'  O6'   111.80  3.000
 UMQ  H6'1  C6'  O6'   111.34  3.000
 UMQ  H6'2  C6'  C5'   108.88  3.000
 UMQ  H6'1  C6'  C5'   109.01  3.000
 UMQ  O6'   C6'  C5'   108.51  3.000
 UMQ  HO3'  O3'  C3'   108.84  3.000
 UMQ  C5'   O5'  C1'   113.51  3.000
 UMQ  HO6'  O6'  C6'   107.84  3.000
 UMQ  HO2'  O2'  C2'   108.48  3.000
 UMQ  HB2   CB   HB1   106.85  3.000
 UMQ  HB2   CB   CC    110.00  3.000
 UMQ  HB1   CB   CC    109.21  3.000
 UMQ  HB2   CB   CA    109.69  3.000
 UMQ  HB1   CB   CA    109.26  3.000
 UMQ  CC    CB   CA    111.70  3.000
 UMQ  HC2   CC   HC1   106.06  3.000
 UMQ  HC2   CC   CD    109.14  3.000
 UMQ  HC1   CC   CD    109.42  3.000
 UMQ  HC2   CC   CB    109.03  3.000
 UMQ  HC1   CC   CB    109.94  3.000
 UMQ  CD    CC   CB    113.00  3.000
 UMQ  HD2   CD   HD1   106.03  3.000
 UMQ  HD2   CD   CF    109.63  3.000
 UMQ  HD1   CD   CF    109.19  3.000
 UMQ  HD2   CD   CC    109.53  3.000
 UMQ  HD1   CD   CC    109.29  3.000
 UMQ  CF    CD   CC    112.94  3.000
 UMQ  HF2   CF   HF1   105.92  3.000
 UMQ  HF2   CF   CG    109.22  3.000
 UMQ  HF1   CF   CG    109.41  3.000
 UMQ  HF2   CF   CD    109.01  3.000
 UMQ  HF1   CF   CD    109.53  3.000
 UMQ  CG    CF   CD    113.48  3.000
 UMQ  HG2   CG   HG1   105.96  3.000
 UMQ  HG2   CG   CH    109.46  3.000
 UMQ  HG1   CG   CH    109.26  3.000
 UMQ  HG2   CG   CF    109.49  3.000
 UMQ  HG1   CG   CF    109.32  3.000
 UMQ  CH    CG   CF    113.09  3.000
 UMQ  HH2   CH   HH1   105.90  3.000
 UMQ  HH2   CH   CI    109.27  3.000
 UMQ  HH1   CH   CI    109.35  3.000
 UMQ  HH2   CH   CG    109.16  3.000
 UMQ  HH1   CH   CG    109.39  3.000
 UMQ  CI    CH   CG    113.50  3.000
 UMQ  HI2   CI   HI1   105.94  3.000
 UMQ  HI2   CI   CJ    109.38  3.000
 UMQ  HI1   CI   CJ    109.31  3.000
 UMQ  HI2   CI   CH    109.42  3.000
 UMQ  HI1   CI   CH    109.35  3.000
 UMQ  CJ    CI   CH    113.18  3.000
 UMQ  HJ2   CJ   HJ1   105.89  3.000
 UMQ  HJ2   CJ   CK    109.28  3.000
 UMQ  HJ1   CJ   CK    109.31  3.000
 UMQ  HJ2   CJ   CI    109.28  3.000
 UMQ  HJ1   CJ   CI    109.36  3.000
 UMQ  CK    CJ   CI    113.44  3.000
 UMQ  HK2   CK   HK1   105.97  3.000
 UMQ  HK2   CK   CL    109.59  3.000
 UMQ  HK1   CK   CL    109.58  3.000
 UMQ  HK2   CK   CJ    109.28  3.000
 UMQ  HK1   CK   CJ    109.26  3.000
 UMQ  CL    CK   CJ    112.91  3.000
 UMQ  HL3   CL   HL2   107.42  3.000
 UMQ  HL3   CL   HL1   107.64  3.000
 UMQ  HL2   CL   HL1   107.63  3.000
 UMQ  HL3   CL   CK    111.17  3.000
 UMQ  HL2   CL   CK    111.15  3.000
 UMQ  HL1   CL   CK    111.64  3.000
 UMQ  CA    O1'  C1'   115.31  3.000
 UMQ  HA2   CA   HA1   107.30  3.000
 UMQ  HA2   CA   CB    110.05  3.000
 UMQ  HA1   CA   CB    110.17  3.000
 UMQ  HA2   CA   O1'   109.57  3.000
 UMQ  HA1   CA   O1'   110.79  3.000
 UMQ  CB    CA   O1'   108.94  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
 UMQ  Var_01  CB   CA  O1'  C1'   177.68  30.0  3
 UMQ  Var_02  CC   CB  CA   O1'   172.22  30.0  3
 UMQ  Var_03  CD   CC  CB   CA    178.72  30.0  3
 UMQ  Var_04  CF   CD  CC   CB    174.66  30.0  3
 UMQ  Var_05  CG   CF  CD   CC   -179.84  30.0  3
 UMQ  Var_06  CH   CG  CF   CD    177.63  30.0  3
 UMQ  Var_07  CI   CH  CG   CF   -179.70  30.0  3
 UMQ  Var_08  CJ   CI  CH   CG    179.12  30.0  3
 UMQ  Var_09  CK   CJ  CI   CH   -179.87  30.0  3
 UMQ  Var_10  CL   CK  CJ   CI    179.74  30.0  3
 UMQ  Var_11  HL1  CL  CK   CJ   -179.98  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
 UMQ  chir_01  C2   O2   C1   C3   negativ
 UMQ  chir_02  C4   O4   C3   C5   negativ
 UMQ  chir_03  C5   O5   C4   C6   negativ
 UMQ  chir_04  C1   O1   O5   C2   negativ
 UMQ  chir_05  C3   O3   C2   C4   positiv
 UMQ  chir_06  C1'  C2'  O1'  O5'  positiv
 UMQ  chir_07  C2'  O2'  C1'  C3'  negativ
 UMQ  chir_08  C3'  O3'  C2'  C4'  positiv
 UMQ  chir_09  C4'  O1   C5'  C3'  positiv
 UMQ  chir_10  C5'  O5'  C4'  C6'  negativ

