# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 18 18:47:19 2020
#   Inital geometry file: a 153 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)CCCC[C]1234[BH]567[BH]189[BH]2%10%11[BH]3%12%13[BH]45%14[BH]6%15%16[BH]78%17[BH]9%10%18[BH]%11%12%19[BH]%13%14%15[C]%16%17%18%19CCOC[C@@H](O)CCO
#
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
 10S  10S  'None                     '  ligand  73  31  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_10S
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
 10S  B1    B  B     0  -0.098  -4.2147  -4.4618  -1.5169
 10S  C1    C  C     0  -0.307  -2.3842  -2.9753  -0.0948
 10S  O1    O  OH1   0  -0.687   0.2561   2.5149   2.6158
 10S  B2    B  B     0  -0.112  -2.9089  -3.9838  -2.6068
 10S  C2    C  CH2   0  -0.443  -2.1710  -1.7636   0.8071
 10S  O2    O  O2    0  -0.466  -4.6118  -6.0872  -4.3246
 10S  B3    B  B     0  -0.141  -1.4104  -4.6970  -2.0040
 10S  C3    C  CH2   0  -0.443  -1.4632  -0.5745   0.1742
 10S  O3    O  OH1   0  -0.675  -5.0332  -5.5430  -7.0246
 10S  B4    B  B     0  -0.114  -1.7850  -5.6173  -0.5499
 10S  C4    C  CH2   0  -0.426  -1.3692   0.5888   1.1552
 10S  B5    B  B     0  -0.111  -3.5183  -5.4776  -0.2521
 10S  C5    C  CH2   0  -0.425  -0.6311   1.7803   0.5525
 10S  B6    B  B     0  -0.113  -3.4947  -2.8610  -1.3810
 10S  C6    C  CH2   0  -0.450   0.3821   4.0764   0.7554
 10S  B7    B  B     0  -0.093  -1.7675  -3.0106  -1.6893
 10S  C7    C  CH2   0  -0.434  -1.8105   3.5681   1.8834
 10S  B8    B  B     0  -0.107  -1.0733  -4.0129  -0.4164
 10S  C8    C  CH3   0  -0.691  -1.7713   4.7032   2.9008
 10S  B9    B  B     0  -0.121  -2.3781  -4.5016   0.6670
 10S  C9    C  CT    0   0.226  -0.4418   2.9923   1.4734
 10S  B10   B  B     0  -0.138  -3.8749  -3.7903   0.0700
 10S  C10   C  CH3   0  -0.670   1.7894   3.6702   0.3363
 10S  C21   C  C     0  -0.313  -2.9026  -5.5101  -1.8388
 10S  C22   C  CH2   0  -0.490  -3.0859  -6.7961  -2.6420
 10S  C23   C  CH2   0  -0.156  -4.4428  -7.0054  -3.2792
 10S  C24   C  CH2   0  -0.120  -5.8892  -6.1237  -4.9021
 10S  C25   C  CH1   0  -0.011  -5.9535  -5.1221  -6.0368
 10S  C26   C  CH2   0  -0.479  -7.3791  -5.0280  -6.5744
 10S  C27   C  CH2   0  -0.147  -7.5209  -4.0207  -7.7000
 10S  H10   H  HCH3  0   0.230   2.3332   4.5352  -0.0450
 10S  H10A  H  HCH3  0   0.219   2.3583   3.2729   1.1774
 10S  H10B  H  HCH3  0   0.222   1.7924   2.9187  -0.4532
 10S  HB10  H  H     0   0.142  -4.6838  -3.3820   0.8320
 10S  H25   H  HCH1  0   0.214  -5.6646  -4.1386  -5.6373
 10S  H2    H  HCH2  0   0.275  -3.1496  -1.4445   1.1716
 10S  H22   H  HCH2  0   0.288  -2.3160  -6.8404  -3.4145
 10S  H2A   H  HCH2  0   0.272  -1.6090  -2.0892   1.6849
 10S  H22A  H  HCH2  0   0.284  -2.9014  -7.6393  -1.9749
 10S  H3    H  HCH2  0   0.239  -0.4600  -0.8658  -0.1491
 10S  H23   H  HCH2  0   0.216  -5.2395  -6.9078  -2.5290
 10S  H3A   H  HCH2  0   0.241  -2.0015  -0.2532  -0.7225
 10S  H23A  H  HCH2  0   0.233  -4.4898  -8.0371  -3.6549
 10S  H4    H  HCH2  0   0.220  -2.3815   0.8726   1.4546
 10S  H24   H  HCH2  0   0.203  -6.1208  -7.1302  -5.2840
 10S  H4A   H  HCH2  0   0.223  -0.8588   0.2583   2.0636
 10S  H24A  H  HCH2  0   0.203  -6.6606  -5.8786  -4.1590
 10S  H5    H  HCH2  0   0.230   0.3511   1.4338   0.2176
 10S  H5A   H  HCH2  0   0.218  -1.1566   2.1129  -0.3487
 10S  H6    H  HCH2  0   0.220  -0.1803   4.4132  -0.1204
 10S  H26   H  HCH2  0   0.228  -7.7069  -6.0137  -6.9205
 10S  H6A   H  HCH2  0   0.228   0.4579   4.9512   1.4089
 10S  H26A  H  HCH2  0   0.229  -8.0420  -4.7357  -5.7542
 10S  H7    H  HCH2  0   0.232  -2.4233   2.7652   2.2990
 10S  H27   H  HCH2  0   0.190  -6.8864  -4.3145  -8.5458
 10S  H7A   H  HCH2  0   0.215  -2.3267   3.9093   0.9811
 10S  H27A  H  HCH2  0   0.191  -7.1620  -3.0402  -7.3573
 10S  H8    H  HCH3  0   0.239  -2.7848   5.0203   3.1472
 10S  H8A   H  HCH3  0   0.215  -1.3047   4.3964   3.8387
 10S  H8B   H  HCH3  0   0.228  -1.2416   5.5829   2.5355
 10S  HB1   H  H     0   0.144  -5.3014  -4.6792  -1.9279
 10S  HB2   H  H     0   0.147  -3.0868  -3.8770  -3.7685
 10S  HB3   H  H     0   0.142  -0.6042  -5.1053  -2.7691
 10S  HB4   H  H     0   0.144  -1.2376  -6.6450  -0.3353
 10S  HB5   H  H     0   0.142  -4.1235  -6.4082   0.1605
 10S  HB6   H  H     0   0.142  -4.0466  -1.8351  -1.5946
 10S  HB7   H  H     0   0.150  -1.1601  -2.1000  -2.1341
 10S  HB8   H  H     0   0.140   0.0001  -3.7654   0.0184
 10S  HB9   H  H     0   0.143  -2.1807  -4.5803   1.8316
 10S  HO1   H  HOH1  0   0.441   0.4689   3.2640   3.1818
 10S  HO4   H  HOH1  0   0.453  -8.9525  -3.3656  -8.8321
 10S  HO3   H  HOH1  0   0.453  -4.8433  -4.8042  -7.6091
 10S  O4    O  OH1   0  -0.673  -8.8774  -3.9667  -8.0857

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
 10S  B1   B2    single  1.767  0.020  1.767
 10S  B1   B5    single  1.765  0.020  1.765
 10S  B1   B6    single  1.761  0.020  1.761
 10S  B1   B10   single  1.756  0.020  1.756
 10S  B1   C21   single  1.710  0.020  1.710
 10S  B1   HB1   single  1.188  0.020  1.000
 10S  C1   C2    single  1.526  0.020  1.526
 10S  C1   B6    single  1.703  0.020  1.703
 10S  C1   B7    single  1.710  0.020  1.710
 10S  C1   B8    single  1.703  0.020  1.703
 10S  C1   B9    single  1.706  0.020  1.706
 10S  C1   B10   single  1.707  0.020  1.707
 10S  O1   C9    single  1.421  0.020  1.421
 10S  O1   HO1   single  0.832  0.020  0.971
 10S  B2   B3    single  1.766  0.020  1.766
 10S  B2   B6    single  1.763  0.020  1.763
 10S  B2   B7    single  1.758  0.020  1.758
 10S  B2   C21   single  1.709  0.020  1.709
 10S  B2   HB2   single  1.188  0.020  1.000
 10S  C2   C3    single  1.522  0.020  1.522
 10S  C2   H2    single  0.939  0.020  1.096
 10S  C2   H2A   single  0.939  0.020  1.096
 10S  O2   C23   single  1.402  0.020  1.402
 10S  O2   C24   single  1.402  0.020  1.402
 10S  B3   B4    single  1.761  0.020  1.761
 10S  B3   B7    single  1.752  0.020  1.752
 10S  B3   B8    single  1.761  0.020  1.761
 10S  B3   C21   single  1.707  0.020  1.707
 10S  B3   HB3   single  1.188  0.020  1.000
 10S  C3   C4    single  1.525  0.020  1.525
 10S  C3   H3    single  0.939  0.020  1.096
 10S  C3   H3A   single  0.939  0.020  1.096
 10S  O3   C25   single  1.414  0.020  1.414
 10S  O3   HO3   single  0.832  0.020  0.971
 10S  B4   B5    single  1.764  0.020  1.764
 10S  B4   B8    single  1.760  0.020  1.760
 10S  B4   B9    single  1.754  0.020  1.754
 10S  B4   C21   single  1.709  0.020  1.709
 10S  B4   HB4   single  1.188  0.020  1.000
 10S  C4   C5    single  1.526  0.020  1.526
 10S  C4   H4    single  0.939  0.020  1.096
 10S  C4   H4A   single  0.939  0.020  1.096
 10S  O4   C27   single  1.411  0.020  1.411
 10S  O4   HO4   single  0.832  0.020  0.971
 10S  B5   B9    single  1.760  0.020  1.760
 10S  B5   B10   single  1.754  0.020  1.754
 10S  B5   C21   single  1.702  0.020  1.702
 10S  B5   HB5   single  1.188  0.020  1.000
 10S  C5   C9    single  1.534  0.020  1.534
 10S  C5   H5    single  0.939  0.020  1.096
 10S  C5   H5A   single  0.939  0.020  1.096
 10S  B6   B7    single  1.761  0.020  1.761
 10S  B6   B10   single  1.765  0.020  1.765
 10S  B6   HB6   single  1.188  0.020  1.000
 10S  C6   C9    single  1.539  0.020  1.539
 10S  C6   C10   single  1.524  0.020  1.524
 10S  C6   H6    single  0.939  0.020  1.096
 10S  C6   H6A   single  0.939  0.020  1.096
 10S  B7   B8    single  1.763  0.020  1.763
 10S  B7   HB7   single  1.188  0.020  1.000
 10S  C7   C8    single  1.525  0.020  1.525
 10S  C7   C9    single  1.540  0.020  1.540
 10S  C7   H7    single  0.939  0.020  1.096
 10S  C7   H7A   single  0.939  0.020  1.096
 10S  B8   B9    single  1.765  0.020  1.765
 10S  B8   HB8   single  1.188  0.020  1.000
 10S  C8   H8    single  0.939  0.020  1.096
 10S  C8   H8A   single  0.939  0.020  1.096
 10S  C8   H8B   single  0.939  0.020  1.096
 10S  B9   B10   single  1.761  0.020  1.761
 10S  B9   HB9   single  1.188  0.020  1.000
 10S  B10  HB10  single  1.188  0.020  1.000
 10S  C10  H10   single  0.939  0.020  1.096
 10S  C10  H10A  single  0.939  0.020  1.096
 10S  C10  H10B  single  0.939  0.020  1.096
 10S  C21  C22   single  1.527  0.020  1.527
 10S  C22  C23   single  1.514  0.020  1.514
 10S  C22  H22   single  0.939  0.020  1.096
 10S  C22  H22A  single  0.939  0.020  1.096
 10S  C23  H23   single  0.939  0.020  1.096
 10S  C23  H23A  single  0.939  0.020  1.096
 10S  C24  C25   single  1.515  0.020  1.515
 10S  C24  H24   single  0.939  0.020  1.096
 10S  C24  H24A  single  0.939  0.020  1.096
 10S  C25  C26   single  1.527  0.020  1.527
 10S  C25  H25   single  0.939  0.020  1.096
 10S  C26  C27   single  1.517  0.020  1.517
 10S  C26  H26   single  0.939  0.020  1.096
 10S  C26  H26A  single  0.939  0.020  1.096
 10S  C27  H27   single  0.939  0.020  1.096
 10S  C27  H27A  single  0.939  0.020  1.096

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
 10S  HB1   B1   C21   121.82  3.000
 10S  HB1   B1   B10   124.22  3.000
 10S  C21   B1   B10   104.83  3.000
 10S  HB1   B1   B6    124.76  3.000
 10S  C21   B1   B6    104.96  3.000
 10S  B10   B1   B6     60.23  3.000
 10S  HB1   B1   B5    120.39  3.000
 10S  C21   B1   B5     58.63  3.000
 10S  B10   B1   B5     59.76  3.000
 10S  B6    B1   B5    107.85  3.000
 10S  HB1   B1   B2    120.98  3.000
 10S  C21   B1   B2     58.84  3.000
 10S  B10   B1   B2    108.12  3.000
 10S  B6    B1   B2     59.96  3.000
 10S  B5    B1   B2    107.82  3.000
 10S  B10   C1   B9     62.15  3.000
 10S  B10   C1   B8    113.56  3.000
 10S  B9    C1   B8     62.37  3.000
 10S  B10   C1   B7    113.28  3.000
 10S  B9    C1   B7    113.37  3.000
 10S  B8    C1   B7     62.20  3.000
 10S  B10   C1   B6     62.32  3.000
 10S  B9    C1   B6    113.56  3.000
 10S  B8    C1   B6    113.60  3.000
 10S  B7    C1   B6     62.12  3.000
 10S  B10   C1   C2    116.37  3.000
 10S  B9    C1   C2    116.50  3.000
 10S  B8    C1   C2    119.22  3.000
 10S  B7    C1   C2    121.15  3.000
 10S  B6    C1   C2    118.97  3.000
 10S  HO1   O1   C9    108.65  3.000
 10S  HB2   B2   C21   121.60  3.000
 10S  HB2   B2   B7    124.15  3.000
 10S  C21   B2   B7    104.92  3.000
 10S  HB2   B2   B6    125.23  3.000
 10S  C21   B2   B6    104.93  3.000
 10S  B7    B2   B6     60.02  3.000
 10S  HB2   B2   B3    120.04  3.000
 10S  C21   B2   B3     58.84  3.000
 10S  B7    B2   B3     59.64  3.000
 10S  B6    B2   B3    107.57  3.000
 10S  HB2   B2   B1    121.36  3.000
 10S  C21   B2   B1     58.92  3.000
 10S  B7    B2   B1    107.92  3.000
 10S  B6    B2   B1     59.84  3.000
 10S  B3    B2   B1    107.90  3.000
 10S  H2A   C2   H2    106.27  3.000
 10S  H2A   C2   C3    109.14  3.000
 10S  H2    C2   C3    109.10  3.000
 10S  H2A   C2   C1    108.08  3.000
 10S  H2    C2   C1    107.71  3.000
 10S  C3    C2   C1    116.09  3.000
 10S  C24   O2   C23   113.58  3.000
 10S  HB3   B3   C21   119.56  3.000
 10S  HB3   B3   B8    125.88  3.000
 10S  C21   B3   B8    105.37  3.000
 10S  HB3   B3   B7    125.92  3.000
 10S  C21   B3   B7    105.24  3.000
 10S  B8    B3   B7     60.22  3.000
 10S  HB3   B3   B4    119.88  3.000
 10S  C21   B3   B4     59.03  3.000
 10S  B8    B3   B4     59.96  3.000
 10S  B7    B3   B4    108.14  3.000
 10S  HB3   B3   B2    119.77  3.000
 10S  C21   B3   B2     58.91  3.000
 10S  B8    B3   B2    108.26  3.000
 10S  B7    B3   B2     59.98  3.000
 10S  B4    B3   B2    108.21  3.000
 10S  H3A   C3   H3    106.70  3.000
 10S  H3A   C3   C4    109.49  3.000
 10S  H3    C3   C4    109.69  3.000
 10S  H3A   C3   C2    109.97  3.000
 10S  H3    C3   C2    109.97  3.000
 10S  C4    C3   C2    110.93  3.000
 10S  HO3   O3   C25   108.95  3.000
 10S  HB4   B4   C21   119.56  3.000
 10S  HB4   B4   B9    125.64  3.000
 10S  C21   B4   B9    105.19  3.000
 10S  HB4   B4   B8    126.19  3.000
 10S  C21   B4   B8    105.33  3.000
 10S  B9    B4   B8     60.29  3.000
 10S  HB4   B4   B5    119.50  3.000
 10S  C21   B4   B5     58.67  3.000
 10S  B9    B4   B5     60.02  3.000
 10S  B8    B4   B5    108.19  3.000
 10S  HB4   B4   B3    120.32  3.000
 10S  C21   B4   B3     58.91  3.000
 10S  B9    B4   B3    108.20  3.000
 10S  B8    B4   B3     60.02  3.000
 10S  B5    B4   B3    107.87  3.000
 10S  H4A   C4   H4    106.45  3.000
 10S  H4A   C4   C5    109.79  3.000
 10S  H4    C4   C5    110.70  3.000
 10S  H4A   C4   C3    109.44  3.000
 10S  H4    C4   C3    108.50  3.000
 10S  C5    C4   C3    111.81  3.000
 10S  HB5   B5   C21   119.64  3.000
 10S  HB5   B5   B10   126.01  3.000
 10S  C21   B5   B10   105.25  3.000
 10S  HB5   B5   B9    125.80  3.000
 10S  C21   B5   B9    105.25  3.000
 10S  B10   B5   B9     60.16  3.000
 10S  HB5   B5   B4    119.91  3.000
 10S  C21   B5   B4     59.05  3.000
 10S  B10   B5   B4    107.87  3.000
 10S  B9    B5   B4     59.70  3.000
 10S  HB5   B5   B1    120.01  3.000
 10S  C21   B5   B1     59.06  3.000
 10S  B10   B5   B1     59.87  3.000
 10S  B9    B5   B1    108.10  3.000
 10S  B4    B5   B1    108.19  3.000
 10S  H5A   C5   H5    105.97  3.000
 10S  H5A   C5   C9    108.26  3.000
 10S  H5    C5   C9    108.86  3.000
 10S  H5A   C5   C4    109.28  3.000
 10S  H5    C5   C4    107.94  3.000
 10S  C9    C5   C4    116.08  3.000
 10S  HB6   B6   B10   120.27  3.000
 10S  HB6   B6   B7    119.94  3.000
 10S  B10   B6   B7    108.09  3.000
 10S  HB6   B6   B2    125.54  3.000
 10S  B10   B6   B2    107.94  3.000
 10S  B7    B6   B2     59.88  3.000
 10S  HB6   B6   C1    119.88  3.000
 10S  B10   B6   C1     58.94  3.000
 10S  B7    B6   C1     59.13  3.000
 10S  B2    B6   C1    105.41  3.000
 10S  HB6   B6   B1    125.67  3.000
 10S  B10   B6   B1     59.77  3.000
 10S  B7    B6   B1    108.08  3.000
 10S  B2    B6   B1     60.20  3.000
 10S  C1    B6   B1    105.30  3.000
 10S  H6A   C6   H6    105.51  3.000
 10S  H6A   C6   C10   108.26  3.000
 10S  H6    C6   C10   109.68  3.000
 10S  H6A   C6   C9    108.75  3.000
 10S  H6    C6   C9    108.37  3.000
 10S  C10   C6   C9    115.78  3.000
 10S  HB7   B7   B8    120.51  3.000
 10S  HB7   B7   B6    120.32  3.000
 10S  B8    B7   B6    107.95  3.000
 10S  HB7   B7   B3    124.70  3.000
 10S  B8    B7   B3     60.14  3.000
 10S  B6    B7   B3    108.24  3.000
 10S  HB7   B7   B2    124.32  3.000
 10S  B8    B7   B2    108.52  3.000
 10S  B6    B7   B2     60.11  3.000
 10S  B3    B7   B2     60.39  3.000
 10S  HB7   B7   C1    121.37  3.000
 10S  B8    B7   C1     58.69  3.000
 10S  B6    B7   C1     58.75  3.000
 10S  B3    B7   C1    105.12  3.000
 10S  B2    B7   C1    105.30  3.000
 10S  H7A   C7   H7    106.16  3.000
 10S  H7A   C7   C9    108.44  3.000
 10S  H7    C7   C9    108.97  3.000
 10S  H7A   C7   C8    109.28  3.000
 10S  H7    C7   C8    107.92  3.000
 10S  C9    C7   C8    115.66  3.000
 10S  HB8   B8   B9    120.17  3.000
 10S  HB8   B8   B7    120.22  3.000
 10S  B9    B8   B7    108.03  3.000
 10S  HB8   B8   B4    125.79  3.000
 10S  B9    B8   B4     59.69  3.000
 10S  B7    B8   B4    107.72  3.000
 10S  HB8   B8   B3    125.84  3.000
 10S  B9    B8   B3    107.71  3.000
 10S  B7    B8   B3     59.64  3.000
 10S  B4    B8   B3     60.02  3.000
 10S  HB8   B8   C1    120.08  3.000
 10S  B9    B8   C1     58.91  3.000
 10S  B7    B8   C1     59.11  3.000
 10S  B4    B8   C1    104.98  3.000
 10S  B3    B8   C1    105.05  3.000
 10S  H8B   C8   H8A   107.89  3.000
 10S  H8B   C8   H8    107.02  3.000
 10S  H8A   C8   H8    106.56  3.000
 10S  H8B   C8   C7    112.94  3.000
 10S  H8A   C8   C7    112.03  3.000
 10S  H8    C8   C7    110.09  3.000
 10S  HB9   B9   B10   120.13  3.000
 10S  HB9   B9   B8    119.93  3.000
 10S  B10   B9   B8    107.96  3.000
 10S  HB9   B9   B5    125.79  3.000
 10S  B10   B9   B5     59.76  3.000
 10S  B8    B9   B5    108.18  3.000
 10S  HB9   B9   B4    125.71  3.000
 10S  B10   B9   B4    108.00  3.000
 10S  B8    B9   B4     60.02  3.000
 10S  B5    B9   B4     60.27  3.000
 10S  HB9   B9   C1    119.96  3.000
 10S  B10   B9   C1     58.95  3.000
 10S  B8    B9   C1     58.72  3.000
 10S  B5    B9   C1    105.11  3.000
 10S  B4    B9   C1    105.10  3.000
 10S  C7    C9   C6    109.66  3.000
 10S  C7    C9   C5    110.21  3.000
 10S  C6    C9   C5    110.03  3.000
 10S  C7    C9   O1    110.36  3.000
 10S  C6    C9   O1    110.40  3.000
 10S  C5    C9   O1    106.13  3.000
 10S  HB10  B10  B9    120.12  3.000
 10S  HB10  B10  B6    119.66  3.000
 10S  B9    B10  B6    107.96  3.000
 10S  HB10  B10  B5    126.06  3.000
 10S  B9    B10  B5     60.07  3.000
 10S  B6    B10  B5    108.16  3.000
 10S  HB10  B10  C1    119.62  3.000
 10S  B9    B10  C1     58.90  3.000
 10S  B6    B10  C1     58.73  3.000
 10S  B5    B10  C1    105.31  3.000
 10S  HB10  B10  B1    125.53  3.000
 10S  B9    B10  B1    108.43  3.000
 10S  B6    B10  B1     60.00  3.000
 10S  B5    B10  B1     60.38  3.000
 10S  C1    B10  B1    105.32  3.000
 10S  H10B  C10  H10A  107.82  3.000
 10S  H10B  C10  H10   106.99  3.000
 10S  H10A  C10  H10   107.37  3.000
 10S  H10B  C10  C6    112.68  3.000
 10S  H10A  C10  C6    111.52  3.000
 10S  H10   C10  C6    110.20  3.000
 10S  C22   C21  B5    117.57  3.000
 10S  C22   C21  B4    114.97  3.000
 10S  B5    C21  B4     62.28  3.000
 10S  C22   C21  B3    117.07  3.000
 10S  B5    C21  B3    113.40  3.000
 10S  B4    C21  B3     62.06  3.000
 10S  C22   C21  B2    121.02  3.000
 10S  B5    C21  B2    113.61  3.000
 10S  B4    C21  B2    113.42  3.000
 10S  B3    C21  B2     62.25  3.000
 10S  C22   C21  B1    121.54  3.000
 10S  B5    C21  B1     62.31  3.000
 10S  B4    C21  B1    113.46  3.000
 10S  B3    C21  B1    113.38  3.000
 10S  B2    C21  B1     62.24  3.000
 10S  H22A  C22  H22   106.39  3.000
 10S  H22A  C22  C23   107.59  3.000
 10S  H22   C22  C23   109.20  3.000
 10S  H22A  C22  C21   108.00  3.000
 10S  H22   C22  C21   108.76  3.000
 10S  C23   C22  C21   116.45  3.000
 10S  H23A  C23  H23   106.60  3.000
 10S  H23A  C23  C22   108.19  3.000
 10S  H23   C23  C22   110.51  3.000
 10S  H23A  C23  O2    110.79  3.000
 10S  H23   C23  O2    111.32  3.000
 10S  C22   C23  O2    109.36  3.000
 10S  H24A  C24  H24   106.90  3.000
 10S  H24A  C24  C25   109.22  3.000
 10S  H24   C24  C25   109.61  3.000
 10S  H24A  C24  O2    110.80  3.000
 10S  H24   C24  O2    110.99  3.000
 10S  C25   C24  O2    109.26  3.000
 10S  H25   C25  C26   108.54  3.000
 10S  H25   C25  C24   107.94  3.000
 10S  C26   C25  C24   110.13  3.000
 10S  H25   C25  O3    110.41  3.000
 10S  C26   C25  O3    112.34  3.000
 10S  C24   C25  O3    107.39  3.000
 10S  H26A  C26  H26   107.22  3.000
 10S  H26A  C26  C27   108.79  3.000
 10S  H26   C26  C27   109.58  3.000
 10S  H26A  C26  C25   108.55  3.000
 10S  H26   C26  C25   109.60  3.000
 10S  C27   C26  C25   112.92  3.000
 10S  H27A  C27  H27   106.88  3.000
 10S  H27A  C27  C26   109.30  3.000
 10S  H27   C27  C26   109.88  3.000
 10S  H27A  C27  O4    111.41  3.000
 10S  H27   C27  O4    110.82  3.000
 10S  C26   C27  O4    108.54  3.000
 10S  HO4   O4   C27   108.13  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
 10S  Var_01  B4   B3   B2   B1      0.17  30.0  1
 10S  Var_02  C1   B6   B2   B1     99.07  30.0  1
 10S  Var_03  C1   B7   B2   B1      1.71  30.0  1
 10S  Var_04  B3   B4   B5   B1     -0.35  30.0  1
 10S  Var_05  C1   B9   B5   B1     -1.91  30.0  1
 10S  Var_06  C1   B10  B5   B1    -99.18  30.0  1
 10S  Var_07  B7   C1   B6   B1    102.20  30.0  1
 10S  Var_08  C23  C22  C21  B1      7.31  30.0  3
 10S  Var_09  C4   C3   C2   C1    177.41  30.0  3
 10S  Var_10  C21  C22  C23  O2     69.73  30.0  1
 10S  Var_11  C4   C5   C9   O1     57.44  30.0  1
 10S  Var_12  C10  C6   C9   O1     55.86  30.0  2
 10S  Var_13  C8   C7   C9   O1     57.86  30.0  1
 10S  Var_14  C5   C4   C3   C2    178.55  30.0  3
 10S  Var_15  C9   C5   C4   C3   -178.17  30.0  3
 10S  Var_16  C25  C26  C27  O4   -177.49  30.0  1
 10S  Var_17  C25  C24  O2   C23  -178.63  30.0  3
 10S  Var_18  H10  C10  C6   C9   -172.78  30.0  3
 10S  Var_19  H8   C8   C7   C9   -178.31  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
 10S  chir_01  C25  O3  C24  C26  positiv

