# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:25:48 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 33O  33O  3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol  ligand  94  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_33O
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
 33O  O19  O  OH1   0  -0.672   16.6533   1.6377  -0.3556
 33O  C39  C  CH2   0  -0.185   15.9192   1.3989  -1.5347
 33O  C40  C  CH2   0  -0.159   15.2887   0.0313  -1.4680
 33O  O20  O  O2    0  -0.486   14.3308  -0.0047  -0.4405
 33O  C41  C  CH2   0  -0.169   13.7011  -1.2546  -0.3260
 33O  C42  C  CH2   0  -0.168   12.7284  -1.2282   0.8245
 33O  O21  O  O2    0  -0.486   11.6884  -0.3255   0.5455
 33O  C43  C  CH2   0  -0.169   10.7895  -0.1835   1.6155
 33O  C44  C  CH2   0  -0.169    9.7343   0.8328   1.2632
 33O  O22  O  O2    0  -0.487    8.9133   0.3370   0.2365
 33O  C45  C  CH2   0  -0.168    7.9760   1.2835  -0.2114
 33O  C46  C  CH2   0  -0.170    7.0655   0.6572  -1.2356
 33O  O23  O  O2    0  -0.486    6.2519  -0.3066  -0.6177
 33O  C47  C  CH2   0  -0.168    5.3520  -0.9168  -1.5071
 33O  C48  C  CH2   0  -0.170    4.4641  -1.8715  -0.7508
 33O  O24  O  O2    0  -0.485    3.6527  -1.1520   0.1415
 33O  C49  C  CH2   0  -0.169    2.7736  -1.9739   0.8655
 33O  C50  C  CH2   0  -0.170    1.9486  -1.1326   1.8053
 33O  O25  O  O2    0  -0.485    1.1291  -0.2613   1.0692
 33O  C51  C  CH2   0  -0.169    0.3051   0.5280   1.8887
 33O  C52  C  CH2   0  -0.170   -0.4982   1.4813   1.0419
 33O  O26  O  O2    0  -0.485   -1.3712   0.7617   0.2098
 33O  C53  C  CH2   0  -0.169   -2.1888   1.5991  -0.5677
 33O  C54  C  CH2   0  -0.170   -3.0480   0.7687  -1.4858
 33O  O27  O  O2    0  -0.485   -3.9270  -0.0244  -0.7301
 33O  C55  C  CH2   0  -0.170   -4.7972  -0.7807  -1.5327
 33O  C56  C  CH2   0  -0.170   -5.6569  -1.6643  -0.6662
 33O  O28  O  O2    0  -0.485   -6.4833  -0.8758   0.1516
 33O  C57  C  CH2   0  -0.170   -7.3518  -1.6461   0.9422
 33O  C58  C  CH2   0  -0.170   -8.1561  -0.7486   1.8471
 33O  O29  O  O2    0  -0.485   -8.9811   0.0908   1.0804
 33O  C59  C  CH2   0  -0.169   -9.8046   0.9066   1.8741
 33O  C60  C  CH2   0  -0.170  -10.6103   1.8315   0.9986
 33O  O30  O  O2    0  -0.485  -11.4787   1.0849   0.1857
 33O  C61  C  CH2   0  -0.170  -12.3061   1.8960  -0.6089
 33O  C62  C  CH2   0  -0.169  -13.1507   1.0360  -1.5135
 33O  O31  O  O2    0  -0.485  -14.0169   0.2410  -0.7461
 33O  C63  C  CH2   0  -0.161  -14.8556  -0.5631  -1.5368
 33O  C64  C  CH2   0  -0.185  -15.6993  -1.4500  -0.6570
 33O  O32  O  OH1   0  -0.672  -16.5712  -0.6582   0.1166
 33O  H1   H  HOH1  0   0.455   17.0436   2.5136  -0.4192
 33O  H2   H  HCH2  0   0.200   15.1351   2.1524  -1.6867
 33O  H3   H  HCH2  0   0.202   16.5576   1.4208  -2.4270
 33O  H4   H  HCH2  0   0.203   14.8304  -0.1809  -2.4441
 33O  H5   H  HCH2  0   0.201   16.0645  -0.7321  -1.3087
 33O  H6   H  HCH2  0   0.204   13.1779  -1.5207  -1.2563
 33O  H7   H  HCH2  0   0.206   14.4337  -2.0518  -0.1362
 33O  H8   H  HCH2  0   0.207   12.3416  -2.2460   0.9737
 33O  H9   H  HCH2  0   0.204   13.2533  -0.9492   1.7495
 33O  H10  H  HCH2  0   0.205   10.3187  -1.1443   1.8693
 33O  H11  H  HCH2  0   0.207   11.3065   0.1655   2.5201
 33O  H12  H  HCH2  0   0.208    9.1479   1.0463   2.1678
 33O  H13  H  HCH2  0   0.204   10.2136   1.7769   0.9660
 33O  H14  H  HCH2  0   0.204    7.3792   1.6764   0.6247
 33O  H15  H  HCH2  0   0.208    8.4779   2.1440  -0.6751
 33O  H16  H  HCH2  0   0.207    6.4592   1.4543  -1.6880
 33O  H17  H  HCH2  0   0.205    7.6613   0.2134  -2.0466
 33O  H18  H  HCH2  0   0.204    4.7374  -0.1658  -2.0246
 33O  H19  H  HCH2  0   0.207    5.8832  -1.4830  -2.2850
 33O  H20  H  HCH2  0   0.207    3.8573  -2.4267  -1.4795
 33O  H21  H  HCH2  0   0.205    5.0779  -2.6128  -0.2183
 33O  H22  H  HCH2  0   0.204    2.1144  -2.5385   0.1903
 33O  H23  H  HCH2  0   0.207    3.3229  -2.7137   1.4647
 33O  H24  H  HCH2  0   0.207    1.3491  -1.8094   2.4298
 33O  H25  H  HCH2  0   0.205    2.6078  -0.5732   2.4848
 33O  H26  H  HCH2  0   0.205   -0.3683  -0.0991   2.4907
 33O  H27  H  HCH2  0   0.207    0.9013   1.1229   2.5948
 33O  H28  H  HCH2  0   0.207   -1.0524   2.1485   1.7169
 33O  H29  H  HCH2  0   0.205    0.1760   2.1169   0.4498
 33O  H30  H  HCH2  0   0.205   -2.8222   2.2326   0.0699
 33O  H31  H  HCH2  0   0.207   -1.5859   2.2756  -1.1894
 33O  H32  H  HCH2  0   0.207   -3.5987   1.4539  -2.1454
 33O  H33  H  HCH2  0   0.205   -2.4133   0.1462  -2.1328
 33O  H34  H  HCH2  0   0.205   -5.4308  -0.1275  -2.1500
 33O  H35  H  HCH2  0   0.207   -4.2387  -1.4272  -2.2240
 33O  H36  H  HCH2  0   0.207   -6.2521  -2.3094  -1.3273
 33O  H37  H  HCH2  0   0.205   -5.0226  -2.3279  -0.0609
 33O  H38  H  HCH2  0   0.205   -8.0247  -2.2484   0.3150
 33O  H39  H  HCH2  0   0.207   -6.7934  -2.3498   1.5755
 33O  H40  H  HCH2  0   0.207   -8.7508  -1.3884   2.5139
 33O  H41  H  HCH2  0   0.205   -7.4833  -0.1604   2.4876
 33O  H42  H  HCH2  0   0.205  -10.4763   0.2988   2.4973
 33O  H43  H  HCH2  0   0.207   -9.2083   1.5253   2.5593
 33O  H44  H  HCH2  0   0.207  -11.1684   2.5146   1.6542
 33O  H45  H  HCH2  0   0.205   -9.9384   2.4535   0.3897
 33O  H46  H  HCH2  0   0.205  -12.9500   2.5321   0.0156
 33O  H47  H  HCH2  0   0.207  -11.7117   2.5695  -1.2419
 33O  H48  H  HCH2  0   0.206  -13.7111   1.7006  -2.1860
 33O  H49  H  HCH2  0   0.204  -12.5040   0.4134  -2.1488
 33O  H50  H  HCH2  0   0.202  -15.5006   0.0547  -2.1789
 33O  H51  H  HCH2  0   0.203  -14.2681  -1.2087  -2.2045
 33O  H52  H  HCH2  0   0.202  -16.2444  -2.1377  -1.3155
 33O  H53  H  HCH2  0   0.200  -15.0419  -2.0656  -0.0295
 33O  H54  H  HOH1  0   0.455  -17.0896  -1.2435   0.6757

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
 33O  O19  C39  single  1.409  0.020  1.409
 33O  C39  C40  single  1.507  0.020  1.507
 33O  C40  O20  single  1.405  0.020  1.405
 33O  C47  C48  single  1.507  0.020  1.507
 33O  C47  O23  single  1.405  0.020  1.405
 33O  O20  C41  single  1.404  0.020  1.404
 33O  C45  C46  single  1.507  0.020  1.507
 33O  C45  O22  single  1.405  0.020  1.405
 33O  C48  O24  single  1.404  0.020  1.404
 33O  C46  O23  single  1.405  0.020  1.405
 33O  O24  C49  single  1.404  0.020  1.404
 33O  C44  O22  single  1.405  0.020  1.405
 33O  C44  C43  single  1.507  0.020  1.507
 33O  O21  C43  single  1.405  0.020  1.405
 33O  O21  C42  single  1.405  0.020  1.405
 33O  C41  C42  single  1.507  0.020  1.507
 33O  C49  C50  single  1.507  0.020  1.507
 33O  C50  O25  single  1.404  0.020  1.404
 33O  O25  C51  single  1.405  0.020  1.405
 33O  C51  C52  single  1.507  0.020  1.507
 33O  C52  O26  single  1.404  0.020  1.404
 33O  O26  C53  single  1.405  0.020  1.405
 33O  O27  C55  single  1.405  0.020  1.405
 33O  O27  C54  single  1.404  0.020  1.404
 33O  C53  C54  single  1.507  0.020  1.507
 33O  C55  C56  single  1.507  0.020  1.507
 33O  C56  O28  single  1.405  0.020  1.405
 33O  O28  C57  single  1.405  0.020  1.405
 33O  C57  C58  single  1.507  0.020  1.507
 33O  C58  O29  single  1.405  0.020  1.405
 33O  C59  O29  single  1.405  0.020  1.405
 33O  C59  C60  single  1.507  0.020  1.507
 33O  C61  O30  single  1.405  0.020  1.405
 33O  C61  C62  single  1.507  0.020  1.507
 33O  C60  O30  single  1.404  0.020  1.404
 33O  C62  O31  single  1.404  0.020  1.404
 33O  O31  C63  single  1.405  0.020  1.405
 33O  C63  C64  single  1.507  0.020  1.507
 33O  O32  C64  single  1.409  0.020  1.409
 33O  O19  H1   single  0.850  0.020  0.980
 33O  C39  H2   single  0.970  0.020  1.090
 33O  C39  H3   single  0.970  0.020  1.090
 33O  C40  H4   single  0.970  0.020  1.090
 33O  C40  H5   single  0.970  0.020  1.090
 33O  C41  H6   single  0.970  0.020  1.090
 33O  C41  H7   single  0.970  0.020  1.090
 33O  C42  H8   single  0.970  0.020  1.090
 33O  C42  H9   single  0.970  0.020  1.090
 33O  C43  H10  single  0.970  0.020  1.090
 33O  C43  H11  single  0.970  0.020  1.090
 33O  C44  H12  single  0.970  0.020  1.090
 33O  C44  H13  single  0.970  0.020  1.090
 33O  C45  H14  single  0.970  0.020  1.090
 33O  C45  H15  single  0.970  0.020  1.090
 33O  C46  H16  single  0.970  0.020  1.090
 33O  C46  H17  single  0.970  0.020  1.090
 33O  C47  H18  single  0.970  0.020  1.090
 33O  C47  H19  single  0.970  0.020  1.090
 33O  C48  H20  single  0.970  0.020  1.090
 33O  C48  H21  single  0.970  0.020  1.090
 33O  C49  H22  single  0.970  0.020  1.090
 33O  C49  H23  single  0.970  0.020  1.090
 33O  C50  H24  single  0.970  0.020  1.090
 33O  C50  H25  single  0.970  0.020  1.090
 33O  C51  H26  single  0.970  0.020  1.090
 33O  C51  H27  single  0.970  0.020  1.090
 33O  C52  H28  single  0.970  0.020  1.090
 33O  C52  H29  single  0.970  0.020  1.090
 33O  C53  H30  single  0.970  0.020  1.090
 33O  C53  H31  single  0.970  0.020  1.090
 33O  C54  H32  single  0.970  0.020  1.090
 33O  C54  H33  single  0.970  0.020  1.090
 33O  C55  H34  single  0.970  0.020  1.090
 33O  C55  H35  single  0.970  0.020  1.090
 33O  C56  H36  single  0.970  0.020  1.090
 33O  C56  H37  single  0.970  0.020  1.090
 33O  C57  H38  single  0.970  0.020  1.090
 33O  C57  H39  single  0.970  0.020  1.090
 33O  C58  H40  single  0.970  0.020  1.090
 33O  C58  H41  single  0.970  0.020  1.090
 33O  C59  H42  single  0.970  0.020  1.090
 33O  C59  H43  single  0.970  0.020  1.090
 33O  C60  H44  single  0.970  0.020  1.090
 33O  C60  H45  single  0.970  0.020  1.090
 33O  C61  H46  single  0.970  0.020  1.090
 33O  C61  H47  single  0.970  0.020  1.090
 33O  C62  H48  single  0.970  0.020  1.090
 33O  C62  H49  single  0.970  0.020  1.090
 33O  C63  H50  single  0.970  0.020  1.090
 33O  C63  H51  single  0.970  0.020  1.090
 33O  C64  H52  single  0.970  0.020  1.090
 33O  C64  H53  single  0.970  0.020  1.090
 33O  O32  H54  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
 33O  H1   O19  C39  108.09  3.000
 33O  H3   C39  H2   106.81  3.000
 33O  H3   C39  C40  107.30  3.000
 33O  H2   C39  C40  109.28  3.000
 33O  H3   C39  O19  111.95  3.000
 33O  H2   C39  O19  111.81  3.000
 33O  C40  C39  O19  109.55  3.000
 33O  H5   C40  H4   106.78  3.000
 33O  H5   C40  O20  110.92  3.000
 33O  H4   C40  O20  111.11  3.000
 33O  H5   C40  C39  109.94  3.000
 33O  H4   C40  C39  108.08  3.000
 33O  O20  C40  C39  109.92  3.000
 33O  C41  O20  C40  112.83  3.000
 33O  H7   C41  H6   106.71  3.000
 33O  H7   C41  C42  108.13  3.000
 33O  H6   C41  C42  110.05  3.000
 33O  H7   C41  O20  111.15  3.000
 33O  H6   C41  O20  111.08  3.000
 33O  C42  C41  O20  109.64  3.000
 33O  H9   C42  H8   106.78  3.000
 33O  H9   C42  O21  110.94  3.000
 33O  H8   C42  O21  111.19  3.000
 33O  H9   C42  C41  109.79  3.000
 33O  H8   C42  C41  108.34  3.000
 33O  O21  C42  C41  109.72  3.000
 33O  C43  O21  C42  112.79  3.000
 33O  H11  C43  H10  106.79  3.000
 33O  H11  C43  C44  107.92  3.000
 33O  H10  C43  C44  110.09  3.000
 33O  H11  C43  O21  110.99  3.000
 33O  H10  C43  O21  111.19  3.000
 33O  C44  C43  O21  109.77  3.000
 33O  H13  C44  H12  106.75  3.000
 33O  H13  C44  O22  111.11  3.000
 33O  H12  C44  O22  110.99  3.000
 33O  H13  C44  C43  109.69  3.000
 33O  H12  C44  C43  108.20  3.000
 33O  O22  C44  C43  110.01  3.000
 33O  C45  O22  C44  112.64  3.000
 33O  H15  C45  H14  106.79  3.000
 33O  H15  C45  C46  108.34  3.000
 33O  H14  C45  C46  109.72  3.000
 33O  H15  C45  O22  110.93  3.000
 33O  H14  C45  O22  111.12  3.000
 33O  C46  C45  O22  109.86  3.000
 33O  H17  C46  H16  106.74  3.000
 33O  H17  C46  O23  111.18  3.000
 33O  H16  C46  O23  111.05  3.000
 33O  H17  C46  C45  109.98  3.000
 33O  H16  C46  C45  108.16  3.000
 33O  O23  C46  C45  109.64  3.000
 33O  C47  O23  C46  112.99  3.000
 33O  H19  C47  H18  106.79  3.000
 33O  H19  C47  C48  108.27  3.000
 33O  H18  C47  C48  109.84  3.000
 33O  H19  C47  O23  111.24  3.000
 33O  H18  C47  O23  111.06  3.000
 33O  C48  C47  O23  109.56  3.000
 33O  H21  C48  H20  106.77  3.000
 33O  H21  C48  O24  111.11  3.000
 33O  H20  C48  O24  111.17  3.000
 33O  H21  C48  C47  109.94  3.000
 33O  H20  C48  C47  108.22  3.000
 33O  O24  C48  C47  109.55  3.000
 33O  C49  O24  C48  112.92  3.000
 33O  H23  C49  H22  106.78  3.000
 33O  H23  C49  C50  108.02  3.000
 33O  H22  C49  C50  109.95  3.000
 33O  H23  C49  O24  111.23  3.000
 33O  H22  C49  O24  111.05  3.000
 33O  C50  C49  O24  109.72  3.000
 33O  H25  C50  H24  106.81  3.000
 33O  H25  C50  O25  110.98  3.000
 33O  H24  C50  O25  111.20  3.000
 33O  H25  C50  C49  109.94  3.000
 33O  H24  C50  C49  108.01  3.000
 33O  O25  C50  C49  109.81  3.000
 33O  C51  O25  C50  112.65  3.000
 33O  H27  C51  H26  106.81  3.000
 33O  H27  C51  C52  107.93  3.000
 33O  H26  C51  C52  110.00  3.000
 33O  H27  C51  O25  111.14  3.000
 33O  H26  C51  O25  110.99  3.000
 33O  C52  C51  O25  109.89  3.000
 33O  H29  C52  H28  106.79  3.000
 33O  H29  C52  O26  110.99  3.000
 33O  H28  C52  O26  111.19  3.000
 33O  H29  C52  C51  109.96  3.000
 33O  H28  C52  C51  107.92  3.000
 33O  O26  C52  C51  109.89  3.000
 33O  C53  O26  C52  112.60  3.000
 33O  H31  C53  H30  106.83  3.000
 33O  H31  C53  C54  107.90  3.000
 33O  H30  C53  C54  110.02  3.000
 33O  H31  C53  O26  111.14  3.000
 33O  H30  C53  O26  110.96  3.000
 33O  C54  C53  O26  109.91  3.000
 33O  H33  C54  H32  106.80  3.000
 33O  H33  C54  O27  110.98  3.000
 33O  H32  C54  O27  111.19  3.000
 33O  H33  C54  C53  109.96  3.000
 33O  H32  C54  C53  107.92  3.000
 33O  O27  C54  C53  109.89  3.000
 33O  C55  O27  C54  112.60  3.000
 33O  H35  C55  H34  106.81  3.000
 33O  H35  C55  C56  107.86  3.000
 33O  H34  C55  C56  110.02  3.000
 33O  H35  C55  O27  111.18  3.000
 33O  H34  C55  O27  110.97  3.000
 33O  C56  C55  O27  109.91  3.000
 33O  H37  C56  H36  106.82  3.000
 33O  H37  C56  O28  110.96  3.000
 33O  H36  C56  O28  111.17  3.000
 33O  H37  C56  C55  109.95  3.000
 33O  H36  C56  C55  107.90  3.000
 33O  O28  C56  C55  109.95  3.000
 33O  C57  O28  C56  112.55  3.000
 33O  H39  C57  H38  106.80  3.000
 33O  H39  C57  C58  107.84  3.000
 33O  H38  C57  C58  110.01  3.000
 33O  H39  C57  O28  111.18  3.000
 33O  H38  C57  O28  110.96  3.000
 33O  C58  C57  O28  109.96  3.000
 33O  H41  C58  H40  106.80  3.000
 33O  H41  C58  O29  110.95  3.000
 33O  H40  C58  O29  111.18  3.000
 33O  H41  C58  C57  109.99  3.000
 33O  H40  C58  C57  107.84  3.000
 33O  O29  C58  C57  109.98  3.000
 33O  C59  O29  C58  112.52  3.000
 33O  H43  C59  H42  106.81  3.000
 33O  H43  C59  C60  107.87  3.000
 33O  H42  C59  C60  109.99  3.000
 33O  H43  C59  O29  111.17  3.000
 33O  H42  C59  O29  110.93  3.000
 33O  C60  C59  O29  109.97  3.000
 33O  H45  C60  H44  106.80  3.000
 33O  H45  C60  O30  110.98  3.000
 33O  H44  C60  O30  111.21  3.000
 33O  H45  C60  C59  110.01  3.000
 33O  H44  C60  C59  107.84  3.000
 33O  O30  C60  C59  109.91  3.000
 33O  C61  O30  C60  112.61  3.000
 33O  H47  C61  H46  106.82  3.000
 33O  H47  C61  C62  107.88  3.000
 33O  H46  C61  C62  110.05  3.000
 33O  H47  C61  O30  111.16  3.000
 33O  H46  C61  O30  110.95  3.000
 33O  C62  C61  O30  109.88  3.000
 33O  H49  C62  H48  106.78  3.000
 33O  H49  C62  O31  110.98  3.000
 33O  H48  C62  O31  111.24  3.000
 33O  H49  C62  C61  109.89  3.000
 33O  H48  C62  C61  107.93  3.000
 33O  O31  C62  C61  109.92  3.000
 33O  C63  O31  C62  112.62  3.000
 33O  H51  C63  H50  106.78  3.000
 33O  H51  C63  C64  107.95  3.000
 33O  H50  C63  C64  110.06  3.000
 33O  H51  C63  O31  111.03  3.000
 33O  H50  C63  O31  110.92  3.000
 33O  C64  C63  O31  110.01  3.000
 33O  H53  C64  H52  106.80  3.000
 33O  H53  C64  O32  111.84  3.000
 33O  H52  C64  O32  111.98  3.000
 33O  H53  C64  C63  109.17  3.000
 33O  H52  C64  C63  107.25  3.000
 33O  O32  C64  C63  109.64  3.000
 33O  H54  O32  C64  108.11  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
 33O  Var_01  O20  C40  C39  O19    65.58  30.0  3
 33O  Var_02  C42  C41  O20  C40   177.96  30.0  3
 33O  Var_03  O21  C42  C41  O20    65.37  30.0  3
 33O  Var_04  C44  C43  O21  C42   177.98  30.0  3
 33O  Var_05  O22  C44  C43  O21    67.80  30.0  1
 33O  Var_06  C46  C45  O22  C44  -175.84  30.0  1
 33O  Var_07  O23  C46  C45  O22    68.12  30.0  3
 33O  Var_08  C48  C47  O23  C46  -176.56  30.0  1
 33O  Var_09  O24  C48  C47  O23    65.61  30.0  3
 33O  Var_10  C50  C49  O24  C48   179.54  30.0  3
 33O  Var_11  O25  C50  C49  O24    64.42  30.0  3
 33O  Var_12  C52  C51  O25  C50   177.38  30.0  3
 33O  Var_13  O26  C52  C51  O25    64.22  30.0  3
 33O  Var_14  C54  C53  O26  C52   177.10  30.0  3
 33O  Var_15  O27  C54  C53  O26    64.12  30.0  3
 33O  Var_16  C56  C55  O27  C54   176.81  30.0  3
 33O  Var_17  O28  C56  C55  O27    64.06  30.0  3
 33O  Var_18  C58  C57  O28  C56   176.97  30.0  3
 33O  Var_19  O29  C58  C57  O28    63.92  30.0  3
 33O  Var_20  C60  C59  O29  C58   177.05  30.0  2
 33O  Var_21  O30  C60  C59  O29    63.84  30.0  3
 33O  Var_22  C62  C61  O30  C60   176.60  30.0  1
 33O  Var_23  O31  C62  C61  O30    63.93  30.0  3
 33O  Var_24  C64  C63  O31  C62   176.59  30.0  3
 33O  Var_25  O32  C64  C63  O31    64.85  30.0  3

