# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 18 20:03:56 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
 10R  10R  'None                     '  ligand  73  31  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_10R
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
 10R  B1    B  B     0  -0.087  -4.0981  -4.3785  -1.7436
 10R  C1    C  C     0  -0.309  -2.3324  -3.0099  -0.1289
 10R  O1    O  OH1   0  -0.687   0.2855   2.4954   2.5633
 10R  B2    B  B     0  -0.115  -2.6145  -4.0795  -2.6546
 10R  C2    C  CH2   0  -0.440  -2.1182  -1.7914   0.7629
 10R  O2    O  O2    0  -0.468  -4.5742  -6.1224  -4.3289
 10R  B3    B  B     0  -0.135  -1.2893  -4.9023  -1.8251
 10R  C3    C  CH2   0  -0.443  -1.4053  -0.6047   0.1299
 10R  O3    O  OH1   0  -0.655  -5.7954  -3.7319  -5.1894
 10R  B4    B  B     0  -0.128  -1.9482  -5.7134  -0.4088
 10R  C4    C  CH2   0  -0.428  -1.3512   0.5660   1.1056
 10R  B5    B  B     0  -0.110  -3.6834  -5.3982  -0.3633
 10R  C5    C  CH2   0  -0.424  -0.6445   1.7807   0.5128
 10R  B6    B  B     0  -0.127  -3.2430  -2.8508  -1.5608
 10R  C6    C  CH2   0  -0.449   0.2996   4.1045   0.7404
 10R  B7    B  B     0  -0.090  -1.5107  -3.1760  -1.6189
 10R  C7    C  CH2   0  -0.436  -1.8369   3.4983   1.9250
 10R  B8    B  B     0  -0.108  -1.1024  -4.1822  -0.2309
 10R  C8    C  CH3   0  -0.691  -1.8001   4.6147   2.9632
 10R  B9    B  B     0  -0.110  -2.5860  -4.4911   0.6742
 10R  C9    C  CT    0   0.225  -0.4655   2.9771   1.4564
 10R  B10   B  B     0  -0.146  -3.9075  -3.6717  -0.1503
 10R  C10   C  CH3   0  -0.671   1.7008   3.7510   0.2585
 10R  C21   C  C     0  -0.313  -2.8630  -5.5599  -1.8458
 10R  C22   C  CH2   0  -0.487  -3.0566  -6.8481  -2.6410
 10R  C23   C  CH2   0  -0.165  -4.4170  -7.0347  -3.2760
 10R  C24   C  CH2   0  -0.118  -5.8874  -6.0688  -4.8175
 10R  C25   C  CH1   0  -0.011  -6.0151  -4.9641  -5.8462
 10R  C26   C  CH2   0  -0.479  -7.3942  -5.0321  -6.5003
 10R  C27   C  CH2   0  -0.147  -7.5942  -3.9763  -7.5707
 10R  H10   H  HCH3  0   0.229   2.2055   4.6414  -0.1180
 10R  H10A  H  HCH3  0   0.219   2.3112   3.3476   1.0670
 10R  H10B  H  HCH3  0   0.222   1.6952   3.0215  -0.5512
 10R  HB10  H  H     0   0.144  -4.7655  -3.1535   0.4801
 10R  H25   H  HCH1  0   0.210  -5.2529  -5.1268  -6.6224
 10R  H2    H  HCH2  0   0.278  -3.0981  -1.4672   1.1193
 10R  H22   H  HCH2  0   0.283  -2.2848  -6.9085  -3.4105
 10R  H2A   H  HCH2  0   0.269  -1.5630  -2.1115   1.6472
 10R  H22A  H  HCH2  0   0.288  -2.8872  -7.6892  -1.9673
 10R  H3    H  HCH2  0   0.237  -0.3914  -0.8874  -0.1645
 10R  H23   H  HCH2  0   0.220  -5.2073  -6.9074  -2.5229
 10R  H3A   H  HCH2  0   0.243  -1.9237  -0.2992  -0.7838
 10R  H23A  H  HCH2  0   0.233  -4.4923  -8.0695  -3.6383
 10R  H4    H  HCH2  0   0.220  -2.3738   0.8211   1.3953
 10R  H24   H  HCH2  0   0.208  -6.1707  -7.0241  -5.2819
 10R  H4A   H  HCH2  0   0.223  -0.8414   0.2506   2.0197
 10R  H24A  H  HCH2  0   0.199  -6.6018  -5.8872  -4.0000
 10R  H5    H  HCH2  0   0.230   0.3398   1.4613   0.1580
 10R  H5A   H  HCH2  0   0.218  -1.1897   2.1203  -0.3740
 10R  H6    H  HCH2  0   0.219  -0.3037   4.4497  -0.1046
 10R  H26   H  HCH2  0   0.228  -7.5151  -6.0205  -6.9537
 10R  H6A   H  HCH2  0   0.227   0.3757   4.9623   1.4160
 10R  H26A  H  HCH2  0   0.227  -8.1704  -4.9312  -5.7344
 10R  H7    H  HCH2  0   0.233  -2.4092   2.6687   2.3460
 10R  H27   H  HCH2  0   0.190  -6.7910  -4.0610  -8.3159
 10R  H7A   H  HCH2  0   0.215  -2.3956   3.8387   1.0480
 10R  H27A  H  HCH2  0   0.191  -7.5137  -2.9763  -7.1273
 10R  H8    H  HCH3  0   0.239  -2.8148   4.8953   3.2467
 10R  H8A   H  HCH3  0   0.215  -1.2969   4.3037   3.8807
 10R  H8B   H  HCH3  0   0.228  -1.3081   5.5169   2.6010
 10R  HB1   H  H     0   0.152  -5.1360  -4.5060  -2.2880
 10R  HB2   H  H     0   0.143  -2.6275  -4.0215  -3.8338
 10R  HB3   H  H     0   0.142  -0.4323  -5.4196  -2.4581
 10R  HB4   H  H     0   0.144  -1.5353  -6.7769  -0.0922
 10R  HB5   H  H     0   0.143  -4.4233  -6.2478   0.0016
 10R  HB6   H  H     0   0.142  -3.6632  -1.7908  -1.8808
 10R  HB7   H  H     0   0.146  -0.7639  -2.3449  -2.0047
 10R  HB8   H  H     0   0.139  -0.0790  -4.0236   0.3436
 10R  HB9   H  H     0   0.141  -2.5567  -4.5335   1.8572
 10R  HO1   H  HOH1  0   0.441   0.4846   3.2354   3.1461
 10R  HO4   H  HOH1  0   0.453  -9.0054  -3.4650  -8.7991
 10R  HO3   H  HOH1  0   0.452  -5.5391  -3.0736  -5.8411
 10R  O4    O  OH1   0  -0.673  -8.8635  -4.1674  -8.1584

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
 10R  B1   B2    single  1.766  0.020  1.766
 10R  B1   B5    single  1.765  0.020  1.765
 10R  B1   B6    single  1.760  0.020  1.760
 10R  B1   B10   single  1.753  0.020  1.753
 10R  B1   C21   single  1.712  0.020  1.712
 10R  B1   HB1   single  1.188  0.020  1.000
 10R  C1   C2    single  1.525  0.020  1.525
 10R  C1   B6    single  1.704  0.020  1.704
 10R  C1   B7    single  1.710  0.020  1.710
 10R  C1   B8    single  1.702  0.020  1.702
 10R  C1   B9    single  1.704  0.020  1.704
 10R  C1   B10   single  1.709  0.020  1.709
 10R  O1   C9    single  1.422  0.020  1.422
 10R  O1   HO1   single  0.832  0.020  0.971
 10R  B2   B3    single  1.767  0.020  1.767
 10R  B2   B6    single  1.761  0.020  1.761
 10R  B2   B7    single  1.763  0.020  1.763
 10R  B2   C21   single  1.705  0.020  1.705
 10R  B2   HB2   single  1.188  0.020  1.000
 10R  C2   C3    single  1.522  0.020  1.522
 10R  C2   H2    single  0.939  0.020  1.096
 10R  C2   H2A   single  0.939  0.020  1.096
 10R  O2   C23   single  1.402  0.020  1.402
 10R  O2   C24   single  1.402  0.020  1.402
 10R  B3   B4    single  1.760  0.020  1.760
 10R  B3   B7    single  1.753  0.020  1.753
 10R  B3   B8    single  1.759  0.020  1.759
 10R  B3   C21   single  1.706  0.020  1.706
 10R  B3   HB3   single  1.188  0.020  1.000
 10R  C3   C4    single  1.525  0.020  1.525
 10R  C3   H3    single  0.939  0.020  1.096
 10R  C3   H3A   single  0.939  0.020  1.096
 10R  O3   C25   single  1.413  0.020  1.413
 10R  O3   HO3   single  0.832  0.020  0.971
 10R  B4   B5    single  1.764  0.020  1.764
 10R  B4   B8    single  1.758  0.020  1.758
 10R  B4   B9    single  1.753  0.020  1.753
 10R  B4   C21   single  1.710  0.020  1.710
 10R  B4   HB4   single  1.188  0.020  1.000
 10R  C4   C5    single  1.525  0.020  1.525
 10R  C4   H4    single  0.939  0.020  1.096
 10R  C4   H4A   single  0.939  0.020  1.096
 10R  O4   C27   single  1.412  0.020  1.412
 10R  O4   HO4   single  0.832  0.020  0.971
 10R  B5   B9    single  1.762  0.020  1.762
 10R  B5   B10   single  1.754  0.020  1.754
 10R  B5   C21   single  1.702  0.020  1.702
 10R  B5   HB5   single  1.188  0.020  1.000
 10R  C5   C9    single  1.534  0.020  1.534
 10R  C5   H5    single  0.939  0.020  1.096
 10R  C5   H5A   single  0.939  0.020  1.096
 10R  B6   B7    single  1.764  0.020  1.764
 10R  B6   B10   single  1.762  0.020  1.762
 10R  B6   HB6   single  1.188  0.020  1.000
 10R  C6   C9    single  1.539  0.020  1.539
 10R  C6   C10   single  1.523  0.020  1.523
 10R  C6   H6    single  0.939  0.020  1.096
 10R  C6   H6A   single  0.939  0.020  1.096
 10R  B7   B8    single  1.762  0.020  1.762
 10R  B7   HB7   single  1.188  0.020  1.000
 10R  C7   C8    single  1.525  0.020  1.525
 10R  C7   C9    single  1.540  0.020  1.540
 10R  C7   H7    single  0.939  0.020  1.096
 10R  C7   H7A   single  0.939  0.020  1.096
 10R  B8   B9    single  1.765  0.020  1.765
 10R  B8   HB8   single  1.188  0.020  1.000
 10R  C8   H8    single  0.939  0.020  1.096
 10R  C8   H8A   single  0.939  0.020  1.096
 10R  C8   H8B   single  0.939  0.020  1.096
 10R  B9   B10   single  1.760  0.020  1.760
 10R  B9   HB9   single  1.188  0.020  1.000
 10R  B10  HB10  single  1.188  0.020  1.000
 10R  C10  H10   single  0.939  0.020  1.096
 10R  C10  H10A  single  0.939  0.020  1.096
 10R  C10  H10B  single  0.939  0.020  1.096
 10R  C21  C22   single  1.526  0.020  1.526
 10R  C22  C23   single  1.513  0.020  1.513
 10R  C22  H22   single  0.939  0.020  1.096
 10R  C22  H22A  single  0.939  0.020  1.096
 10R  C23  H23   single  0.939  0.020  1.096
 10R  C23  H23A  single  0.939  0.020  1.096
 10R  C24  C25   single  1.515  0.020  1.515
 10R  C24  H24   single  0.939  0.020  1.096
 10R  C24  H24A  single  0.939  0.020  1.096
 10R  C25  C26   single  1.528  0.020  1.528
 10R  C25  H25   single  0.939  0.020  1.096
 10R  C26  C27   single  1.517  0.020  1.517
 10R  C26  H26   single  0.939  0.020  1.096
 10R  C26  H26A  single  0.939  0.020  1.096
 10R  C27  H27   single  0.939  0.020  1.096
 10R  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
 10R  HB1   B1   C21   122.20  3.000
 10R  HB1   B1   B10   123.98  3.000
 10R  C21   B1   B10   104.71  3.000
 10R  HB1   B1   B6    124.72  3.000
 10R  C21   B1   B6    104.75  3.000
 10R  B10   B1   B6     60.20  3.000
 10R  HB1   B1   B5    120.35  3.000
 10R  C21   B1   B5     58.58  3.000
 10R  B10   B1   B5     59.79  3.000
 10R  B6    B1   B5    107.82  3.000
 10R  HB1   B1   B2    121.31  3.000
 10R  C21   B1   B2     58.68  3.000
 10R  B10   B1   B2    108.01  3.000
 10R  B6    B1   B2     59.91  3.000
 10R  B5    B1   B2    107.68  3.000
 10R  B10   C1   B9     62.10  3.000
 10R  B10   C1   B8    113.49  3.000
 10R  B9    C1   B8     62.43  3.000
 10R  B10   C1   B7    113.23  3.000
 10R  B9    C1   B7    113.44  3.000
 10R  B8    C1   B7     62.20  3.000
 10R  B10   C1   B6     62.17  3.000
 10R  B9    C1   B6    113.43  3.000
 10R  B8    C1   B6    113.58  3.000
 10R  B7    C1   B6     62.20  3.000
 10R  B10   C1   C2    116.51  3.000
 10R  B9    C1   C2    116.10  3.000
 10R  B8    C1   C2    118.93  3.000
 10R  B7    C1   C2    121.31  3.000
 10R  B6    C1   C2    119.46  3.000
 10R  HO1   O1   C9    108.67  3.000
 10R  HB2   B2   C21   120.98  3.000
 10R  HB2   B2   B7    124.65  3.000
 10R  C21   B2   B7    104.93  3.000
 10R  HB2   B2   B6    125.60  3.000
 10R  C21   B2   B6    105.02  3.000
 10R  B7    B2   B6     60.06  3.000
 10R  HB2   B2   B3    120.00  3.000
 10R  C21   B2   B3     58.82  3.000
 10R  B7    B2   B3     59.55  3.000
 10R  B6    B2   B3    107.52  3.000
 10R  HB2   B2   B1    120.94  3.000
 10R  C21   B2   B1     59.07  3.000
 10R  B7    B2   B1    108.04  3.000
 10R  B6    B2   B1     59.87  3.000
 10R  B3    B2   B1    108.00  3.000
 10R  H2A   C2   H2    106.20  3.000
 10R  H2A   C2   C3    109.09  3.000
 10R  H2    C2   C3    108.93  3.000
 10R  H2A   C2   C1    108.10  3.000
 10R  H2    C2   C1    107.58  3.000
 10R  C3    C2   C1    116.46  3.000
 10R  C24   O2   C23   113.05  3.000
 10R  HB3   B3   C21   119.52  3.000
 10R  HB3   B3   B8    125.89  3.000
 10R  C21   B3   B8    105.48  3.000
 10R  HB3   B3   B7    125.77  3.000
 10R  C21   B3   B7    105.35  3.000
 10R  B8    B3   B7     60.24  3.000
 10R  HB3   B3   B4    119.98  3.000
 10R  C21   B3   B4     59.12  3.000
 10R  B8    B3   B4     59.95  3.000
 10R  B7    B3   B4    108.18  3.000
 10R  HB3   B3   B2    119.68  3.000
 10R  C21   B3   B2     58.79  3.000
 10R  B8    B3   B2    108.33  3.000
 10R  B7    B3   B2     60.12  3.000
 10R  B4    B3   B2    108.16  3.000
 10R  H3A   C3   H3    106.67  3.000
 10R  H3A   C3   C4    109.68  3.000
 10R  H3    C3   C4    109.76  3.000
 10R  H3A   C3   C2    110.06  3.000
 10R  H3    C3   C2    110.17  3.000
 10R  C4    C3   C2    110.43  3.000
 10R  HO3   O3   C25   108.87  3.000
 10R  HB4   B4   C21   119.46  3.000
 10R  HB4   B4   B9    126.02  3.000
 10R  C21   B4   B9    105.18  3.000
 10R  HB4   B4   B8    125.97  3.000
 10R  C21   B4   B8    105.32  3.000
 10R  B9    B4   B8     60.35  3.000
 10R  HB4   B4   B5    119.78  3.000
 10R  C21   B4   B5     58.64  3.000
 10R  B9    B4   B5     60.11  3.000
 10R  B8    B4   B5    108.36  3.000
 10R  HB4   B4   B3    119.90  3.000
 10R  C21   B4   B3     58.85  3.000
 10R  B9    B4   B3    108.18  3.000
 10R  B8    B4   B3     60.00  3.000
 10R  B5    B4   B3    107.85  3.000
 10R  H4A   C4   H4    106.39  3.000
 10R  H4A   C4   C5    109.80  3.000
 10R  H4    C4   C5    110.53  3.000
 10R  H4A   C4   C3    109.27  3.000
 10R  H4    C4   C3    108.39  3.000
 10R  C5    C4   C3    112.28  3.000
 10R  HB5   B5   C21   120.09  3.000
 10R  HB5   B5   B10   126.08  3.000
 10R  C21   B5   B10   105.12  3.000
 10R  HB5   B5   B9    125.25  3.000
 10R  C21   B5   B9    105.17  3.000
 10R  B10   B5   B9     60.08  3.000
 10R  HB5   B5   B4    119.62  3.000
 10R  C21   B5   B4     59.10  3.000
 10R  B10   B5   B4    107.74  3.000
 10R  B9    B5   B4     59.63  3.000
 10R  HB5   B5   B1    120.57  3.000
 10R  C21   B5   B1     59.15  3.000
 10R  B10   B5   B1     59.76  3.000
 10R  B9    B5   B1    108.02  3.000
 10R  B4    B5   B1    108.31  3.000
 10R  H5A   C5   H5    106.02  3.000
 10R  H5A   C5   C9    108.32  3.000
 10R  H5    C5   C9    108.80  3.000
 10R  H5A   C5   C4    109.33  3.000
 10R  H5    C5   C4    108.08  3.000
 10R  C9    C5   C4    115.85  3.000
 10R  HB6   B6   B10   119.96  3.000
 10R  HB6   B6   B7    120.31  3.000
 10R  B10   B6   B7    108.11  3.000
 10R  HB6   B6   B2    125.68  3.000
 10R  B10   B6   B2    107.86  3.000
 10R  B7    B6   B2     60.02  3.000
 10R  HB6   B6   C1    120.01  3.000
 10R  B10   B6   C1     59.03  3.000
 10R  B7    B6   C1     59.05  3.000
 10R  B2    B6   C1    105.43  3.000
 10R  HB6   B6   B1    125.19  3.000
 10R  B10   B6   B1     59.71  3.000
 10R  B7    B6   B1    108.28  3.000
 10R  B2    B6   B1     60.22  3.000
 10R  C1    B6   B1    105.41  3.000
 10R  H6A   C6   H6    105.53  3.000
 10R  H6A   C6   C10   108.25  3.000
 10R  H6    C6   C10   109.64  3.000
 10R  H6A   C6   C9    108.75  3.000
 10R  H6    C6   C9    108.44  3.000
 10R  C10   C6   C9    115.75  3.000
 10R  HB7   B7   B8    120.81  3.000
 10R  HB7   B7   B6    120.11  3.000
 10R  B8    B7   B6    107.88  3.000
 10R  HB7   B7   B3    125.05  3.000
 10R  B8    B7   B3     60.07  3.000
 10R  B6    B7   B3    108.03  3.000
 10R  HB7   B7   B2    124.35  3.000
 10R  B8    B7   B2    108.37  3.000
 10R  B6    B7   B2     59.92  3.000
 10R  B3    B7   B2     60.34  3.000
 10R  HB7   B7   C1    121.32  3.000
 10R  B8    B7   C1     58.70  3.000
 10R  B6    B7   C1     58.75  3.000
 10R  B3    B7   C1    105.01  3.000
 10R  B2    B7   C1    105.12  3.000
 10R  H7A   C7   H7    106.12  3.000
 10R  H7A   C7   C9    108.43  3.000
 10R  H7    C7   C9    109.07  3.000
 10R  H7A   C7   C8    109.28  3.000
 10R  H7    C7   C8    107.84  3.000
 10R  C9    C7   C8    115.69  3.000
 10R  HB8   B8   B9    120.07  3.000
 10R  HB8   B8   B7    120.38  3.000
 10R  B9    B8   B7    108.00  3.000
 10R  HB8   B8   B4    125.55  3.000
 10R  B9    B8   B4     59.68  3.000
 10R  B7    B8   B4    107.82  3.000
 10R  HB8   B8   B3    125.89  3.000
 10R  B9    B8   B3    107.68  3.000
 10R  B7    B8   B3     59.69  3.000
 10R  B4    B8   B3     60.05  3.000
 10R  HB8   B8   C1    120.21  3.000
 10R  B9    B8   C1     58.83  3.000
 10R  B7    B8   C1     59.11  3.000
 10R  B4    B8   C1    104.96  3.000
 10R  B3    B8   C1    105.04  3.000
 10R  H8B   C8   H8A   107.88  3.000
 10R  H8B   C8   H8    107.07  3.000
 10R  H8A   C8   H8    106.49  3.000
 10R  H8B   C8   C7    113.00  3.000
 10R  H8A   C8   C7    112.01  3.000
 10R  H8    C8   C7    110.06  3.000
 10R  HB9   B9   B10   120.22  3.000
 10R  HB9   B9   B8    119.85  3.000
 10R  B10   B9   B8    108.03  3.000
 10R  HB9   B9   B5    125.83  3.000
 10R  B10   B9   B5     59.74  3.000
 10R  B8    B9   B5    108.16  3.000
 10R  HB9   B9   B4    125.67  3.000
 10R  B10   B9   B4    107.96  3.000
 10R  B8    B9   B4     59.97  3.000
 10R  B5    B9   B4     60.25  3.000
 10R  HB9   B9   C1    119.89  3.000
 10R  B10   B9   C1     59.09  3.000
 10R  B8    B9   C1     58.74  3.000
 10R  B5    B9   C1    105.23  3.000
 10R  B4    B9   C1    105.12  3.000
 10R  C7    C9   C6    109.65  3.000
 10R  C7    C9   C5    110.31  3.000
 10R  C6    C9   C5    110.06  3.000
 10R  C7    C9   O1    110.37  3.000
 10R  C6    C9   O1    110.35  3.000
 10R  C5    C9   O1    106.04  3.000
 10R  HB10  B10  B9    119.89  3.000
 10R  HB10  B10  B6    119.71  3.000
 10R  B9    B10  B6    107.98  3.000
 10R  HB10  B10  B5    126.02  3.000
 10R  B9    B10  B5     60.18  3.000
 10R  B6    B10  B5    108.25  3.000
 10R  HB10  B10  C1    119.45  3.000
 10R  B9    B10  C1     58.82  3.000
 10R  B6    B10  C1     58.80  3.000
 10R  B5    B10  C1    105.37  3.000
 10R  HB10  B10  B1    125.55  3.000
 10R  B9    B10  B1    108.64  3.000
 10R  B6    B10  B1     60.09  3.000
 10R  B5    B10  B1     60.45  3.000
 10R  C1    B10  B1    105.53  3.000
 10R  H10B  C10  H10A  107.82  3.000
 10R  H10B  C10  H10   107.00  3.000
 10R  H10A  C10  H10   107.40  3.000
 10R  H10B  C10  C6    112.68  3.000
 10R  H10A  C10  C6    111.48  3.000
 10R  H10   C10  C6    110.21  3.000
 10R  C22   C21  B5    118.22  3.000
 10R  C22   C21  B4    115.46  3.000
 10R  B5    C21  B4     62.26  3.000
 10R  C22   C21  B3    116.67  3.000
 10R  B5    C21  B3    113.42  3.000
 10R  B4    C21  B3     62.03  3.000
 10R  C22   C21  B2    120.28  3.000
 10R  B5    C21  B2    113.63  3.000
 10R  B4    C21  B2    113.48  3.000
 10R  B3    C21  B2     62.39  3.000
 10R  C22   C21  B1    121.47  3.000
 10R  B5    C21  B1     62.27  3.000
 10R  B4    C21  B1    113.42  3.000
 10R  B3    C21  B1    113.50  3.000
 10R  B2    C21  B1     62.25  3.000
 10R  H22A  C22  H22   106.44  3.000
 10R  H22A  C22  C23   107.68  3.000
 10R  H22   C22  C23   109.46  3.000
 10R  H22A  C22  C21   108.02  3.000
 10R  H22   C22  C21   108.92  3.000
 10R  C23   C22  C21   115.90  3.000
 10R  H23A  C23  H23   106.60  3.000
 10R  H23A  C23  C22   108.43  3.000
 10R  H23   C23  C22   110.17  3.000
 10R  H23A  C23  O2    110.94  3.000
 10R  H23   C23  O2    111.02  3.000
 10R  C22   C23  O2    109.62  3.000
 10R  H24A  C24  H24   106.85  3.000
 10R  H24A  C24  C25   109.22  3.000
 10R  H24   C24  C25   108.98  3.000
 10R  H24A  C24  O2    110.82  3.000
 10R  H24   C24  O2    110.81  3.000
 10R  C25   C24  O2    110.09  3.000
 10R  H25   C25  C26   108.47  3.000
 10R  H25   C25  C24   108.23  3.000
 10R  C26   C25  C24   109.53  3.000
 10R  H25   C25  O3    110.44  3.000
 10R  C26   C25  O3    112.21  3.000
 10R  C24   C25  O3    107.89  3.000
 10R  H26A  C26  H26   107.14  3.000
 10R  H26A  C26  C27   109.63  3.000
 10R  H26   C26  C27   108.77  3.000
 10R  H26A  C26  C25   109.65  3.000
 10R  H26   C26  C25   108.50  3.000
 10R  C27   C26  C25   112.97  3.000
 10R  H27A  C27  H27   106.90  3.000
 10R  H27A  C27  C26   109.86  3.000
 10R  H27   C27  C26   109.18  3.000
 10R  H27A  C27  O4    110.95  3.000
 10R  H27   C27  O4    111.38  3.000
 10R  C26   C27  O4    108.55  3.000
 10R  HO4   O4   C27   108.14  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
 10R  Var_01  B4   B3   B2   B1      0.20  30.0  1
 10R  Var_02  C1   B6   B2   B1     99.19  30.0  1
 10R  Var_03  C1   B7   B2   B1      1.79  30.0  1
 10R  Var_04  B3   B4   B5   B1     -0.53  30.0  1
 10R  Var_05  C1   B9   B5   B1     -2.12  30.0  1
 10R  Var_06  C1   B10  B5   B1    -99.40  30.0  1
 10R  Var_07  B7   C1   B6   B1    102.36  30.0  1
 10R  Var_08  C23  C22  C21  B1     -2.46  30.0  3
 10R  Var_09  C4   C3   C2   C1    176.05  30.0  3
 10R  Var_10  C21  C22  C23  O2     69.96  30.0  1
 10R  Var_11  C4   C5   C9   O1     58.79  30.0  1
 10R  Var_12  C10  C6   C9   O1     56.24  30.0  2
 10R  Var_13  C8   C7   C9   O1     58.16  30.0  1
 10R  Var_14  C5   C4   C3   C2   -179.98  30.0  3
 10R  Var_15  C9   C5   C4   C3   -176.30  30.0  3
 10R  Var_16  C25  C26  C27  O4    176.96  30.0  1
 10R  Var_17  C25  C24  O2   C23   174.00  30.0  3
 10R  Var_18  H10  C10  C6   C9   -172.82  30.0  3
 10R  Var_19  H8   C8   C7   C9   -178.59  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
 10R  chir_01  C25  O3  C24  C26  negativ

