# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:12:33 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (10R)-2,10,23-trimethyltetracosane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C
#
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
 SQU  SQU  (10R)-2,10,23-trimethyltetracosane  ligand  83  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SQU
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
 SQU  C1    C  CH3   0  -0.651   1.0794   0.5917  -14.3545
 SQU  C2    C  CH1   0  -0.231   0.1198   0.1058  -13.2717
 SQU  C3    C  CH3   0  -0.657  -0.3841  -1.2951  -13.6055
 SQU  C4    C  CH2   0  -0.395   0.7920   0.1658  -11.8990
 SQU  C5    C  CH2   0  -0.419  -0.1269  -0.1053  -10.7138
 SQU  C6    C  CH2   0  -0.409   0.5847   0.0390   -9.3733
 SQU  C7    C  CH2   0  -0.411  -0.3376  -0.1523   -8.1762
 SQU  C9    C  CH2   0  -0.409   0.3685   0.0137   -6.8360
 SQU  C10   C  CH2   0  -0.422  -0.5765  -0.0968   -5.6448
 SQU  C11   C  CH2   0  -0.397   0.1241   0.1262   -4.3095
 SQU  C12   C  CH1   0  -0.223  -0.7657  -0.0209   -3.0716
 SQU  C13   C  CH3   0  -0.673  -1.9199   0.9781   -3.0886
 SQU  C14   C  CH2   0  -0.397   0.0836   0.1240   -1.8052
 SQU  C15   C  CH2   0  -0.422  -0.6594  -0.1129   -0.4955
 SQU  C16   C  CH2   0  -0.409   0.2389  -0.0008    0.7310
 SQU  C17   C  CH2   0  -0.411  -0.5211  -0.1845    2.0386
 SQU  C18   C  CH2   0  -0.412   0.3448  -0.0119    3.2800
 SQU  C20   C  CH2   0  -0.411  -0.4367  -0.1749    4.5776
 SQU  C21   C  CH2   0  -0.412   0.4089   0.0290    5.8282
 SQU  C22   C  CH2   0  -0.411  -0.3857  -0.1252    7.1188
 SQU  C23   C  CH2   0  -0.411   0.4498   0.0867    8.3749
 SQU  C25   C  CH2   0  -0.408  -0.3516  -0.0672    9.6613
 SQU  C26   C  CH2   0  -0.420   0.4797   0.1442   10.9208
 SQU  C27   C  CH2   0  -0.393  -0.3313  -0.0310   12.1989
 SQU  C28   C  CH1   0  -0.231   0.4269   0.2612   13.4953
 SQU  C29   C  CH3   0  -0.650  -0.5218   0.1899   14.6885
 SQU  C30   C  CH3   0  -0.657   1.6112  -0.6790   13.7001
 SQU  H11   H  HCH3  0   0.211   1.9438  -0.0723  -14.4354
 SQU  H12A  H  HCH3  0   0.223   0.5944   0.6218  -15.3319
 SQU  H13   H  HCH3  0   0.221   1.4523   1.5946  -14.1374
 SQU  H2    H  HCH1  0   0.207  -0.7412   0.7854  -13.2557
 SQU  H31   H  HCH3  0   0.210   0.4393  -2.0136  -13.5867
 SQU  H32   H  HCH3  0   0.227  -1.1426  -1.6432  -12.9037
 SQU  H33   H  HCH3  0   0.223  -0.8258  -1.3261  -14.6034
 SQU  H41   H  HCH2  0   0.210   1.2365   1.1593  -11.7712
 SQU  H42   H  HCH2  0   0.201   1.6300  -0.5427  -11.8833
 SQU  H51   H  HCH2  0   0.212  -0.5566  -1.1095  -10.7829
 SQU  H52   H  HCH2  0   0.204  -0.9736   0.5900  -10.7477
 SQU  H61   H  HCH2  0   0.205   1.0468   1.0311   -9.3160
 SQU  H62   H  HCH2  0   0.206   1.4090  -0.6809   -9.3206
 SQU  H71   H  HCH2  0   0.206  -0.8013  -1.1440   -8.2232
 SQU  H72   H  HCH2  0   0.205  -1.1604   0.5688   -8.2390
 SQU  H91   H  HCH2  0   0.205   0.8647   0.9908   -6.8101
 SQU  H92   H  HCH2  0   0.207   1.1652  -0.7328   -6.7463
 SQU  H101  H  HCH2  0   0.205  -1.0566  -1.0821   -5.6463
 SQU  H102  H  HCH2  0   0.212  -1.3808   0.6329   -5.7726
 SQU  H111  H  HCH2  0   0.201   0.5761   1.1261   -4.3044
 SQU  H112  H  HCH2  0   0.211   0.9573  -0.5814   -4.2299
 SQU  H12   H  HCH1  0   0.202  -1.1897  -1.0340   -3.0793
 SQU  H131  H  HCH3  0   0.210  -1.5403   2.0035   -3.0829
 SQU  H132  H  HCH3  0   0.231  -2.5482   0.8644   -3.9722
 SQU  H133  H  HCH3  0   0.231  -2.5720   0.8639   -2.2226
 SQU  H141  H  HCH2  0   0.201   0.5282   1.1271   -1.7903
 SQU  H142  H  HCH2  0   0.211   0.9243  -0.5769   -1.8623
 SQU  H151  H  HCH2  0   0.205  -1.1293  -1.1029   -0.5156
 SQU  H152  H  HCH2  0   0.211  -1.4756   0.6076   -0.3926
 SQU  H161  H  HCH2  0   0.205   0.7262   0.9810    0.7314
 SQU  H162  H  HCH2  0   0.207   1.0456  -0.7394    0.6682
 SQU  H171  H  HCH2  0   0.206  -0.9851  -1.1771    2.0527
 SQU  H172  H  HCH2  0   0.205  -1.3475   0.5344    2.0756
 SQU  H181  H  HCH2  0   0.205   0.8119   0.9793    3.2607
 SQU  H182  H  HCH2  0   0.206   1.1683  -0.7345    3.2565
 SQU  H201  H  HCH2  0   0.206  -0.8906  -1.1720    4.6040
 SQU  H202  H  HCH2  0   0.205  -1.2708   0.5360    4.5867
 SQU  H211  H  HCH2  0   0.205   0.8646   1.0253    5.8000
 SQU  H212  H  HCH2  0   0.206   1.2411  -0.6839    5.8260
 SQU  H221  H  HCH2  0   0.206  -0.8383  -1.1228    7.1478
 SQU  H222  H  HCH2  0   0.205  -1.2207   0.5846    7.1159
 SQU  H231  H  HCH2  0   0.206   0.9026   1.0842    8.3468
 SQU  H232  H  HCH2  0   0.206   1.2842  -0.6237    8.3801
 SQU  H251  H  HCH2  0   0.205  -0.8032  -1.0655    9.6883
 SQU  H252  H  HCH2  0   0.206  -1.1874   0.6416    9.6544
 SQU  H261  H  HCH2  0   0.205   0.9178   1.1487   10.9038
 SQU  H262  H  HCH2  0   0.211   1.3227  -0.5536   10.9102
 SQU  H271  H  HCH2  0   0.201  -0.7287  -1.0528   12.2405
 SQU  H272  H  HCH2  0   0.210  -1.2043   0.6301   12.1534
 SQU  H28   H  HCH1  0   0.207   0.8143   1.2859   13.4335
 SQU  H291  H  HCH3  0   0.222  -0.0111   0.4367   15.6210
 SQU  H292  H  HCH3  0   0.221  -1.3579   0.8824   14.5748
 SQU  H293  H  HCH3  0   0.210  -0.9376  -0.8152   14.7966
 SQU  H301  H  HCH3  0   0.210   1.2768  -1.7190   13.7398
 SQU  H302  H  HCH3  0   0.227   2.3465  -0.5973   12.8994
 SQU  H303  H  HCH3  0   0.223   2.1252  -0.4619   14.6381

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
 SQU  C1   C2    single  1.526  0.020  1.526
 SQU  C1   H11   single  0.970  0.020  1.090
 SQU  C1   H12A  single  0.970  0.020  1.090
 SQU  C1   H13   single  0.970  0.020  1.090
 SQU  C2   C3    single  1.526  0.020  1.526
 SQU  C2   C4    single  1.530  0.020  1.530
 SQU  C2   H2    single  0.970  0.020  1.090
 SQU  C3   H31   single  0.970  0.020  1.090
 SQU  C3   H32   single  0.970  0.020  1.090
 SQU  C3   H33   single  0.970  0.020  1.090
 SQU  C4   C5    single  1.524  0.020  1.524
 SQU  C4   H41   single  0.970  0.020  1.090
 SQU  C4   H42   single  0.970  0.020  1.090
 SQU  C5   C6    single  1.524  0.020  1.524
 SQU  C5   H51   single  0.970  0.020  1.090
 SQU  C5   H52   single  0.970  0.020  1.090
 SQU  C6   C7    single  1.523  0.020  1.523
 SQU  C6   H61   single  0.970  0.020  1.090
 SQU  C6   H62   single  0.970  0.020  1.090
 SQU  C7   C9    single  1.524  0.020  1.524
 SQU  C7   H71   single  0.970  0.020  1.090
 SQU  C7   H72   single  0.970  0.020  1.090
 SQU  C9   C10   single  1.524  0.020  1.524
 SQU  C9   H91   single  0.970  0.020  1.090
 SQU  C9   H92   single  0.970  0.020  1.090
 SQU  C10  C11   single  1.524  0.020  1.524
 SQU  C10  H101  single  0.970  0.020  1.090
 SQU  C10  H102  single  0.970  0.020  1.090
 SQU  C11  C12   single  1.532  0.020  1.532
 SQU  C11  H111  single  0.970  0.020  1.090
 SQU  C11  H112  single  0.970  0.020  1.090
 SQU  C12  C13   single  1.526  0.020  1.526
 SQU  C12  C14   single  1.532  0.020  1.532
 SQU  C12  H12   single  0.970  0.020  1.090
 SQU  C13  H131  single  0.970  0.020  1.090
 SQU  C13  H132  single  0.970  0.020  1.090
 SQU  C13  H133  single  0.970  0.020  1.090
 SQU  C14  C15   single  1.524  0.020  1.524
 SQU  C14  H141  single  0.970  0.020  1.090
 SQU  C14  H142  single  0.970  0.020  1.090
 SQU  C15  C16   single  1.524  0.020  1.524
 SQU  C15  H151  single  0.970  0.020  1.090
 SQU  C15  H152  single  0.970  0.020  1.090
 SQU  C16  C17   single  1.524  0.020  1.524
 SQU  C16  H161  single  0.970  0.020  1.090
 SQU  C16  H162  single  0.970  0.020  1.090
 SQU  C17  C18   single  1.523  0.020  1.523
 SQU  C17  H171  single  0.970  0.020  1.090
 SQU  C17  H172  single  0.970  0.020  1.090
 SQU  C18  C20   single  1.523  0.020  1.523
 SQU  C18  H181  single  0.970  0.020  1.090
 SQU  C18  H182  single  0.970  0.020  1.090
 SQU  C20  C21   single  1.523  0.020  1.523
 SQU  C20  H201  single  0.970  0.020  1.090
 SQU  C20  H202  single  0.970  0.020  1.090
 SQU  C21  C22   single  1.523  0.020  1.523
 SQU  C21  H211  single  0.970  0.020  1.090
 SQU  C21  H212  single  0.970  0.020  1.090
 SQU  C22  C23   single  1.523  0.020  1.523
 SQU  C22  H221  single  0.970  0.020  1.090
 SQU  C22  H222  single  0.970  0.020  1.090
 SQU  C23  C25   single  1.523  0.020  1.523
 SQU  C23  H231  single  0.970  0.020  1.090
 SQU  C23  H232  single  0.970  0.020  1.090
 SQU  C25  C26   single  1.524  0.020  1.524
 SQU  C25  H251  single  0.970  0.020  1.090
 SQU  C25  H252  single  0.970  0.020  1.090
 SQU  C26  C27   single  1.524  0.020  1.524
 SQU  C26  H261  single  0.970  0.020  1.090
 SQU  C26  H262  single  0.970  0.020  1.090
 SQU  C27  C28   single  1.530  0.020  1.530
 SQU  C27  H271  single  0.970  0.020  1.090
 SQU  C27  H272  single  0.970  0.020  1.090
 SQU  C28  C29   single  1.526  0.020  1.526
 SQU  C28  C30   single  1.526  0.020  1.526
 SQU  C28  H28   single  0.970  0.020  1.090
 SQU  C29  H291  single  0.970  0.020  1.090
 SQU  C29  H292  single  0.970  0.020  1.090
 SQU  C29  H293  single  0.970  0.020  1.090
 SQU  C30  H301  single  0.970  0.020  1.090
 SQU  C30  H302  single  0.970  0.020  1.090
 SQU  C30  H303  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
 SQU  H13   C1   H12A  107.72  3.000
 SQU  H13   C1   H11   107.62  3.000
 SQU  H12A  C1   H11   107.56  3.000
 SQU  H13   C1   C2    111.48  3.000
 SQU  H12A  C1   C2    111.39  3.000
 SQU  H11   C1   C2    110.87  3.000
 SQU  H2    C2   C4    107.91  3.000
 SQU  H2    C2   C3    108.23  3.000
 SQU  C4    C2   C3    112.18  3.000
 SQU  H2    C2   C1    107.85  3.000
 SQU  C4    C2   C1    110.36  3.000
 SQU  C3    C2   C1    110.17  3.000
 SQU  H33   C3   H32   107.32  3.000
 SQU  H33   C3   H31   107.57  3.000
 SQU  H32   C3   H31   107.64  3.000
 SQU  H33   C3   C2    111.08  3.000
 SQU  H32   C3   C2    112.46  3.000
 SQU  H31   C3   C2    110.55  3.000
 SQU  H42   C4   H41   105.89  3.000
 SQU  H42   C4   C5    109.54  3.000
 SQU  H41   C4   C5    108.37  3.000
 SQU  H42   C4   C2    108.85  3.000
 SQU  H41   C4   C2    108.57  3.000
 SQU  C5    C4   C2    115.21  3.000
 SQU  H52   C5   H51   106.07  3.000
 SQU  H52   C5   C6    109.13  3.000
 SQU  H51   C5   C6    109.01  3.000
 SQU  H52   C5   C4    109.20  3.000
 SQU  H51   C5   C4    110.54  3.000
 SQU  C6    C5   C4    112.68  3.000
 SQU  H62   C6   H61   105.96  3.000
 SQU  H62   C6   C7    109.58  3.000
 SQU  H61   C6   C7    109.14  3.000
 SQU  H62   C6   C5    109.35  3.000
 SQU  H61   C6   C5    109.18  3.000
 SQU  C7    C6   C5    113.36  3.000
 SQU  H72   C7   H71   105.98  3.000
 SQU  H72   C7   C9    109.06  3.000
 SQU  H71   C7   C9    109.41  3.000
 SQU  H72   C7   C6    109.08  3.000
 SQU  H71   C7   C6    109.64  3.000
 SQU  C9    C7   C6    113.39  3.000
 SQU  H92   C9   H91   106.03  3.000
 SQU  H92   C9   C10   109.72  3.000
 SQU  H91   C9   C10   109.08  3.000
 SQU  H92   C9   C7    109.56  3.000
 SQU  H91   C9   C7    109.12  3.000
 SQU  C10   C9   C7    113.08  3.000
 SQU  H102  C10  H101  106.11  3.000
 SQU  H102  C10  C11   110.05  3.000
 SQU  H101  C10  C11   109.51  3.000
 SQU  H102  C10  C9    108.44  3.000
 SQU  H101  C10  C9    109.61  3.000
 SQU  C11   C10  C9    112.89  3.000
 SQU  H112  C11  H111  105.95  3.000
 SQU  H112  C11  C12   108.73  3.000
 SQU  H111  C11  C12   108.85  3.000
 SQU  H112  C11  C10   108.57  3.000
 SQU  H111  C11  C10   109.06  3.000
 SQU  C12   C11  C10   115.27  3.000
 SQU  H12   C12  C14   107.88  3.000
 SQU  H12   C12  C13   108.16  3.000
 SQU  C14   C12  C13   111.50  3.000
 SQU  H12   C12  C11   107.89  3.000
 SQU  C14   C12  C11   109.69  3.000
 SQU  C13   C12  C11   111.56  3.000
 SQU  H133  C13  H132  106.75  3.000
 SQU  H133  C13  H131  107.56  3.000
 SQU  H132  C13  H131  107.58  3.000
 SQU  H133  C13  C12   112.02  3.000
 SQU  H132  C13  C12   112.12  3.000
 SQU  H131  C13  C12   110.56  3.000
 SQU  H142  C14  H141  105.93  3.000
 SQU  H142  C14  C15   108.62  3.000
 SQU  H141  C14  C15   109.14  3.000
 SQU  H142  C14  C12   108.77  3.000
 SQU  H141  C14  C12   108.80  3.000
 SQU  C15   C14  C12   115.18  3.000
 SQU  H152  C15  H151  106.07  3.000
 SQU  H152  C15  C16   108.40  3.000
 SQU  H151  C15  C16   109.50  3.000
 SQU  H152  C15  C14   110.02  3.000
 SQU  H151  C15  C14   109.49  3.000
 SQU  C16   C15  C14   113.12  3.000
 SQU  H162  C16  H161  106.05  3.000
 SQU  H162  C16  C17   109.59  3.000
 SQU  H161  C16  C17   109.24  3.000
 SQU  H162  C16  C15   109.77  3.000
 SQU  H161  C16  C15   109.15  3.000
 SQU  C17   C16  C15   112.82  3.000
 SQU  H172  C17  H171  105.93  3.000
 SQU  H172  C17  C18   109.08  3.000
 SQU  H171  C17  C18   109.44  3.000
 SQU  H172  C17  C16   109.03  3.000
 SQU  H171  C17  C16   109.35  3.000
 SQU  C18   C17  C16   113.72  3.000
 SQU  H182  C18  H181  106.00  3.000
 SQU  H182  C18  C20   109.47  3.000
 SQU  H181  C18  C20   109.29  3.000
 SQU  H182  C18  C17   109.57  3.000
 SQU  H181  C18  C17   109.29  3.000
 SQU  C20   C18  C17   112.98  3.000
 SQU  H202  C20  H201  105.94  3.000
 SQU  H202  C20  C21   109.19  3.000
 SQU  H201  C20  C21   109.39  3.000
 SQU  H202  C20  C18   109.15  3.000
 SQU  H201  C20  C18   109.29  3.000
 SQU  C21   C20  C18   113.59  3.000
 SQU  H212  C21  H211  106.00  3.000
 SQU  H212  C21  C22   109.38  3.000
 SQU  H211  C21  C22   109.31  3.000
 SQU  H212  C21  C20   109.44  3.000
 SQU  H211  C21  C20   109.35  3.000
 SQU  C22   C21  C20   113.11  3.000
 SQU  H222  C22  H221  105.96  3.000
 SQU  H222  C22  C23   109.26  3.000
 SQU  H221  C22  C23   109.35  3.000
 SQU  H222  C22  C21   109.24  3.000
 SQU  H221  C22  C21   109.27  3.000
 SQU  C23   C22  C21   113.48  3.000
 SQU  H232  C23  H231  106.00  3.000
 SQU  H232  C23  C25   109.33  3.000
 SQU  H231  C23  C25   109.33  3.000
 SQU  H232  C23  C22   109.35  3.000
 SQU  H231  C23  C22   109.40  3.000
 SQU  C25   C23  C22   113.19  3.000
 SQU  H252  C25  H251  105.97  3.000
 SQU  H252  C25  C26   109.36  3.000
 SQU  H251  C25  C26   109.31  3.000
 SQU  H252  C25  C23   109.30  3.000
 SQU  H251  C25  C23   109.24  3.000
 SQU  C26   C25  C23   113.39  3.000
 SQU  H262  C26  H261  106.04  3.000
 SQU  H262  C26  C27   110.17  3.000
 SQU  H261  C26  C27   109.33  3.000
 SQU  H262  C26  C25   108.89  3.000
 SQU  H261  C26  C25   109.41  3.000
 SQU  C27   C26  C25   112.77  3.000
 SQU  H272  C27  H271  105.95  3.000
 SQU  H272  C27  C28   108.35  3.000
 SQU  H271  C27  C28   108.98  3.000
 SQU  H272  C27  C26   108.65  3.000
 SQU  H271  C27  C26   109.37  3.000
 SQU  C28   C27  C26   115.15  3.000
 SQU  H28   C28  C30   108.00  3.000
 SQU  H28   C28  C29   107.89  3.000
 SQU  C30   C28  C29   110.41  3.000
 SQU  H28   C28  C27   107.79  3.000
 SQU  C30   C28  C27   112.38  3.000
 SQU  C29   C28  C27   110.21  3.000
 SQU  H293  C29  H292  107.60  3.000
 SQU  H293  C29  H291  107.54  3.000
 SQU  H292  C29  H291  107.70  3.000
 SQU  H293  C29  C28   110.90  3.000
 SQU  H292  C29  C28   111.41  3.000
 SQU  H291  C29  C28   111.50  3.000
 SQU  H303  C30  H302  107.38  3.000
 SQU  H303  C30  H301  107.58  3.000
 SQU  H302  C30  H301  107.71  3.000
 SQU  H303  C30  C28   110.99  3.000
 SQU  H302  C30  C28   112.25  3.000
 SQU  H301  C30  C28   110.71  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
 SQU  Var_01  C5    C4   C2   C1    171.67  30.0  3
 SQU  Var_02  C6    C5   C4   C2   -177.06  30.0  3
 SQU  Var_03  C7    C6   C5   C4    176.78  30.0  3
 SQU  Var_04  C9    C7   C6   C5   -179.09  30.0  3
 SQU  Var_05  C10   C9   C7   C6    176.57  30.0  3
 SQU  Var_06  C11   C10  C9   C7   -177.66  30.0  3
 SQU  Var_07  C12   C11  C10  C9   -177.96  30.0  3
 SQU  Var_08  C16   C15  C14  C12   178.16  30.0  3
 SQU  Var_09  C17   C16  C15  C14   177.74  30.0  3
 SQU  Var_10  C18   C17  C16  C15  -177.30  30.0  3
 SQU  Var_11  C20   C18  C17  C16   178.99  30.0  3
 SQU  Var_12  C21   C20  C18  C17  -178.57  30.0  3
 SQU  Var_13  C22   C21  C20  C18   179.53  30.0  3
 SQU  Var_14  C23   C22  C21  C20  -179.60  30.0  3
 SQU  Var_15  C25   C23  C22  C21   179.92  30.0  3
 SQU  Var_16  C26   C25  C23  C22  -179.99  30.0  3
 SQU  Var_17  C27   C26  C25  C23  -179.25  30.0  3
 SQU  Var_18  C28   C27  C26  C25  -176.07  30.0  3
 SQU  Var_19  C29   C28  C27  C26   174.28  30.0  3
 SQU  Var_20  H31   C3   C2   C1     64.88  30.0  3
 SQU  Var_21  H11   C1   C2   C3    -60.21  30.0  3
 SQU  Var_22  H291  C29  C28  C27  -177.59  30.0  3
 SQU  Var_23  H301  C30  C28  C27   -59.64  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
 SQU  chir_01  C12  C11  C13  C14  positiv

