# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:38:36 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-gamma-glutamyl-N~6~-[(benzyloxy)carbonyl]-N-[(1S)-1-(dihydroxyboranyl)ethyl]-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O
#
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
 BO9  BO9  N-(tert-butoxycarbonyl)-L-gamma-glutamyl-N~6~-[(benzyloxy)carbonyl]-N-[(1S)-1-(dihydroxyboranyl)ethyl]-L-lysinamide  ligand  81  41  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BO9
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
 BO9  O36   O  O      0  -0.527  -5.6879  -4.0559  -0.1212
 BO9  C35   C  C      0   0.760  -6.0011  -2.9181  -0.4095
 BO9  O37   O  O2     0  -0.508  -6.9193  -2.5747  -1.3175
 BO9  C38   C  CT     0   0.191  -7.6712  -3.5487  -2.0824
 BO9  C41   C  CH3    0  -0.669  -8.5340  -4.4143  -1.1712
 BO9  C40   C  CH3    0  -0.659  -8.5645  -2.6817  -2.9628
 BO9  C39   C  CH3    0  -0.672  -6.7525  -4.3922  -2.9592
 BO9  N34   N  NH1    0  -0.645  -5.4199  -1.8135   0.1085
 BO9  C30   C  CH1    0  -0.208  -4.6873  -1.8933   1.3523
 BO9  C31   C  C      0   0.414  -5.6041  -2.1693   2.5749
 BO9  O33   O  O      0  -0.591  -6.8304  -2.1973   2.3789
 BO9  O32   O  OC    -1  -0.616  -5.0053  -2.3360   3.6564
 BO9  C29   C  CH2    0  -0.452  -3.8861  -0.6089   1.5516
 BO9  C28   C  CH2    0  -0.579  -2.8390  -0.3940   0.4673
 BO9  C26   C  C      0   0.577  -2.1047   0.9185   0.6021
 BO9  O27   O  O      0  -0.495  -2.6360   1.9409   1.0119
 BO9  N25   N  NH1    0  -0.646  -0.8154   0.9032   0.2131
 BO9  C9    C  CH1    0  -0.180  -0.0546   2.1197   0.0954
 BO9  C7    C  C      0   0.578  -0.7227   3.0611  -0.9029
 BO9  O8    O  O      0  -0.537  -1.2297   2.6234  -1.9384
 BO9  N6    N  NH1    0  -0.632  -0.6634   4.3536  -0.6053
 BO9  C4    C  CH1    0  -0.274  -1.0857   5.4387  -1.5020
 BO9  C5    C  CH3    0  -0.709  -0.5394   6.7509  -0.9580
 BO9  B1    B  B      0   0.530  -2.6733   5.4295  -1.7345
 BO9  O3    O  OH1    0  -0.649  -3.3195   4.3135  -2.1527
 BO9  O2    O  OH1    0  -0.625  -3.3634   6.5828  -1.5298
 BO9  C10   C  CH2    0  -0.460   1.3682   1.8126  -0.3724
 BO9  C11   C  CH2    0  -0.426   2.1850   1.0345   0.6526
 BO9  C12   C  CH2    0  -0.478   3.5898   0.7391   0.1456
 BO9  C13   C  CH2    0  -0.232   4.4180  -0.0134   1.1740
 BO9  N14   N  NH1    0  -0.671   5.7359  -0.2949   0.6445
 BO9  C15   C  C      0   0.761   6.6706  -0.9344   1.3613
 BO9  O16   O  O      0  -0.527   6.5256  -1.3197   2.5054
 BO9  O17   O  O2     0  -0.483   7.7969  -1.0973   0.6542
 BO9  C18   C  CH2    0  -0.238   8.8829  -1.7636   1.3069
 BO9  C19   C  CR6    0   0.076  10.0098  -1.8262   0.3209
 BO9  C24   C  CR16   0  -0.290  10.9282  -0.7840   0.2315
 BO9  C23   C  CR16   0  -0.242  11.9565  -0.8274  -0.6999
 BO9  C22   C  CR16   0  -0.262  12.0749  -1.9165  -1.5539
 BO9  C21   C  CR16   0  -0.242  11.1628  -2.9608  -1.4717
 BO9  C20   C  CR16   0  -0.291  10.1352  -2.9131  -0.5395
 BO9  H411  H  HCH3   0   0.233  -9.1573  -3.7967  -0.5225
 BO9  H412  H  HCH3   0   0.231  -9.1982  -5.0268  -1.7825
 BO9  H413  H  HCH3   0   0.246  -7.9406  -5.0817  -0.5513
 BO9  H401  H  HCH3   0   0.236  -7.9742  -2.0387  -3.6177
 BO9  H402  H  HCH3   0   0.229  -9.1897  -3.3150  -3.5919
 BO9  H403  H  HCH3   0   0.236  -9.2231  -2.0517  -2.3629
 BO9  H391  H  HCH3   0   0.246  -6.1224  -5.0601  -2.3769
 BO9  H392  H  HCH3   0   0.232  -7.3586  -5.0035  -3.6291
 BO9  H393  H  HCH3   0   0.233  -6.1142  -3.7589  -3.5777
 BO9  H34   H  HNH1   0   0.379  -5.8971  -0.9411  -0.0648
 BO9  H30   H  HCH1   0   0.237  -3.9809  -2.7250   1.2740
 BO9  H291  H  HCH2   0   0.247  -3.3986  -0.6617   2.5253
 BO9  H292  H  HCH2   0   0.232  -4.5667   0.2465   1.5891
 BO9  H281  H  HCH2   0   0.273  -3.3128  -0.3913  -0.5199
 BO9  H282  H  HCH2   0   0.253  -2.1324  -1.2278   0.4603
 BO9  H25   H  HNH1   0   0.403  -0.4449   0.0634  -0.2026
 BO9  H9    H  HCH1   0   0.272  -0.0012   2.6117   1.0727
 BO9  HN6   H  HNH1   0   0.407  -0.2706   4.6210   0.2844
 BO9  H4    H  HCH1   0   0.255  -0.6096   5.2538  -2.4741
 BO9  H51   H  HCH3   0   0.233  -0.9784   7.0025   0.0086
 BO9  H52   H  HCH3   0   0.235   0.5446   6.7066  -0.8375
 BO9  H53   H  HCH3   0   0.246  -0.7609   7.5670  -1.6436
 BO9  HO3   H  HOH1   0   0.483  -2.6889   3.5713  -2.2431
 BO9  HO2   H  HOH1   0   0.484  -4.3068   6.4998  -1.7065
 BO9  H101  H  HCH2   0   0.244   1.3264   1.2648  -1.3192
 BO9  H102  H  HCH2   0   0.256   1.8713   2.7592  -0.5846
 BO9  H111  H  HCH2   0   0.231   2.2404   1.6121   1.5804
 BO9  H112  H  HCH2   0   0.231   1.6871   0.0942   0.9051
 BO9  H121  H  HCH2   0   0.235   3.5280   0.1494  -0.7745
 BO9  H122  H  HCH2   0   0.236   4.0928   1.6758  -0.1139
 BO9  H131  H  HCH2   0   0.232   4.4991   0.5828   2.0871
 BO9  H132  H  HCH2   0   0.231   3.9112  -0.9443   1.4448
 BO9  H14   H  HNH1   0   0.401   5.9443  -0.0253  -0.3035
 BO9  H181  H  HCH2   0   0.246   9.1812  -1.2119   2.2009
 BO9  H182  H  HCH2   0   0.246   8.5804  -2.7671   1.6128
 BO9  H24   H  HCR6   0   0.255  10.8437   0.0657   0.8989
 BO9  H23   H  HCR6   0   0.258  12.6660  -0.0124  -0.7580
 BO9  H22   H  HCR6   0   0.259  12.8781  -1.9532  -2.2782
 BO9  H21   H  HCR6   0   0.258  11.2530  -3.8138  -2.1317
 BO9  H20   H  HCR6   0   0.255   9.4282  -3.7320  -0.4772

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
 BO9  O36  C35   double    1.215  0.020  1.215
 BO9  C35  O37   single    1.336  0.020  1.336
 BO9  C35  N34   single    1.351  0.020  1.351
 BO9  O37  C38   single    1.449  0.020  1.449
 BO9  C38  C41   single    1.525  0.020  1.525
 BO9  C38  C40   single    1.525  0.020  1.525
 BO9  C38  C39   single    1.525  0.020  1.525
 BO9  C41  H411  single    0.970  0.020  1.090
 BO9  C41  H412  single    0.970  0.020  1.090
 BO9  C41  H413  single    0.970  0.020  1.090
 BO9  C40  H401  single    0.970  0.020  1.090
 BO9  C40  H402  single    0.970  0.020  1.090
 BO9  C40  H403  single    0.970  0.020  1.090
 BO9  C39  H391  single    0.970  0.020  1.090
 BO9  C39  H392  single    0.970  0.020  1.090
 BO9  C39  H393  single    0.970  0.020  1.090
 BO9  N34  C30   single    1.446  0.020  1.446
 BO9  N34  H34   single    0.890  0.020  1.040
 BO9  C30  C31   single    1.553  0.020  1.553
 BO9  C30  C29   single    1.527  0.020  1.527
 BO9  C30  H30   single    0.970  0.020  1.090
 BO9  C31  O33   deloc     1.242  0.020  1.242
 BO9  C31  O32   deloc     1.247  0.020  1.247
 BO9  C29  C28   single    1.523  0.020  1.523
 BO9  C29  H291  single    0.970  0.020  1.090
 BO9  C29  H292  single    0.970  0.020  1.090
 BO9  C28  C26   single    1.510  0.020  1.510
 BO9  C28  H281  single    0.970  0.020  1.090
 BO9  C28  H282  single    0.970  0.020  1.090
 BO9  C26  O27   double    1.223  0.020  1.223
 BO9  C26  N25   single    1.347  0.020  1.347
 BO9  N25  C9    single    1.440  0.020  1.440
 BO9  N25  H25   single    0.860  0.020  1.020
 BO9  C9   C7    single    1.526  0.020  1.526
 BO9  C9   C10   single    1.529  0.020  1.529
 BO9  C9   H9    single    0.970  0.020  1.090
 BO9  C7   O8    double    1.233  0.020  1.233
 BO9  C7   N6    single    1.328  0.020  1.328
 BO9  N6   C4    single    1.470  0.020  1.470
 BO9  N6   HN6   single    0.860  0.020  1.020
 BO9  C4   C5    single    1.522  0.020  1.522
 BO9  C4   B1    single    1.605  0.020  1.605
 BO9  C4   H4    single    0.970  0.020  1.090
 BO9  C5   H51   single    0.970  0.020  1.090
 BO9  C5   H52   single    0.970  0.020  1.090
 BO9  C5   H53   single    0.970  0.020  1.090
 BO9  B1   O3    single    1.356  0.020  1.356
 BO9  B1   O2    single    1.359  0.020  1.359
 BO9  O3   HO3   single    0.850  0.020  0.980
 BO9  O2   HO2   single    0.850  0.020  0.980
 BO9  C10  C11   single    1.524  0.020  1.524
 BO9  C10  H101  single    0.970  0.020  1.090
 BO9  C10  H102  single    0.970  0.020  1.090
 BO9  C11  C12   single    1.522  0.020  1.522
 BO9  C11  H111  single    0.970  0.020  1.090
 BO9  C11  H112  single    0.970  0.020  1.090
 BO9  C12  C13   single    1.520  0.020  1.520
 BO9  C12  H121  single    0.970  0.020  1.090
 BO9  C12  H122  single    0.970  0.020  1.090
 BO9  C13  N14   single    1.448  0.020  1.448
 BO9  C13  H131  single    0.970  0.020  1.090
 BO9  C13  H132  single    0.970  0.020  1.090
 BO9  N14  C15   single    1.340  0.020  1.340
 BO9  N14  H14   single    0.860  0.020  1.020
 BO9  C15  O16   double    1.216  0.020  1.216
 BO9  C15  O17   single    1.340  0.020  1.340
 BO9  O17  C18   single    1.432  0.020  1.432
 BO9  C18  C19   single    1.499  0.020  1.499
 BO9  C18  H181  single    0.970  0.020  1.090
 BO9  C18  H182  single    0.970  0.020  1.090
 BO9  C19  C24   aromatic  1.392  0.020  1.392
 BO9  C19  C20   aromatic  1.392  0.020  1.392
 BO9  C24  C23   aromatic  1.388  0.020  1.388
 BO9  C24  H24   single    0.930  0.020  1.080
 BO9  C23  C22   aromatic  1.389  0.020  1.389
 BO9  C23  H23   single    0.930  0.020  1.080
 BO9  C22  C21   aromatic  1.389  0.020  1.389
 BO9  C22  H22   single    0.930  0.020  1.080
 BO9  C21  C20   aromatic  1.388  0.020  1.388
 BO9  C21  H21   single    0.930  0.020  1.080
 BO9  C20  H20   single    0.930  0.020  1.080

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
 BO9  N34   C35  O37   110.24  3.000
 BO9  N34   C35  O36   124.32  3.000
 BO9  O37   C35  O36   125.39  3.000
 BO9  C38   O37  C35   122.86  3.000
 BO9  C39   C38  C40   109.61  3.000
 BO9  C39   C38  C41   111.76  3.000
 BO9  C40   C38  C41   109.65  3.000
 BO9  C39   C38  O37   111.28  3.000
 BO9  C40   C38  O37   103.10  3.000
 BO9  C41   C38  O37   111.10  3.000
 BO9  H413  C41  H412  107.89  3.000
 BO9  H413  C41  H411  108.68  3.000
 BO9  H412  C41  H411  107.65  3.000
 BO9  H413  C41  C38   112.36  3.000
 BO9  H412  C41  C38   109.18  3.000
 BO9  H411  C41  C38   110.93  3.000
 BO9  H403  C40  H402  107.85  3.000
 BO9  H403  C40  H401  108.44  3.000
 BO9  H402  C40  H401  107.84  3.000
 BO9  H403  C40  C38   111.38  3.000
 BO9  H402  C40  C38   109.82  3.000
 BO9  H401  C40  C38   111.39  3.000
 BO9  H393  C39  H392  107.59  3.000
 BO9  H393  C39  H391  108.73  3.000
 BO9  H392  C39  H391  107.86  3.000
 BO9  H393  C39  C38   110.94  3.000
 BO9  H392  C39  C38   109.17  3.000
 BO9  H391  C39  C38   112.40  3.000
 BO9  H34   N34  C30   115.78  3.000
 BO9  H34   N34  C35   115.94  3.000
 BO9  C30   N34  C35   120.17  3.000
 BO9  H30   C30  C29   108.06  3.000
 BO9  H30   C30  C31   107.60  3.000
 BO9  C29   C30  C31   110.89  3.000
 BO9  H30   C30  N34   107.91  3.000
 BO9  C29   C30  N34   109.38  3.000
 BO9  C31   C30  N34   112.83  3.000
 BO9  O32   C31  O33   127.42  3.000
 BO9  O32   C31  C30   115.02  3.000
 BO9  O33   C31  C30   117.56  3.000
 BO9  H292  C29  H291  106.59  3.000
 BO9  H292  C29  C28   109.99  3.000
 BO9  H291  C29  C28   109.59  3.000
 BO9  H292  C29  C30   109.62  3.000
 BO9  H291  C29  C30   108.09  3.000
 BO9  C28   C29  C30   112.75  3.000
 BO9  H282  C28  H281  106.00  3.000
 BO9  H282  C28  C26   110.44  3.000
 BO9  H281  C28  C26   106.79  3.000
 BO9  H282  C28  C29   109.97  3.000
 BO9  H281  C28  C29   110.17  3.000
 BO9  C26   C28  C29   113.18  3.000
 BO9  N25   C26  O27   121.49  3.000
 BO9  N25   C26  C28   115.46  3.000
 BO9  O27   C26  C28   123.04  3.000
 BO9  H25   N25  C9    118.43  3.000
 BO9  H25   N25  C26   118.73  3.000
 BO9  C9    N25  C26   121.32  3.000
 BO9  H9    C9   C10   108.53  3.000
 BO9  H9    C9   C7    109.14  3.000
 BO9  C10   C9   C7    109.34  3.000
 BO9  H9    C9   N25   109.41  3.000
 BO9  C10   C9   N25   110.31  3.000
 BO9  C7    C9   N25   110.08  3.000
 BO9  N6    C7   O8    123.51  3.000
 BO9  N6    C7   C9    115.74  3.000
 BO9  O8    C7   C9    120.68  3.000
 BO9  HN6   N6   C4    117.02  3.000
 BO9  HN6   N6   C7    118.24  3.000
 BO9  C4    N6   C7    124.69  3.000
 BO9  H4    C4   B1    107.44  3.000
 BO9  H4    C4   C5    107.82  3.000
 BO9  B1    C4   C5    114.32  3.000
 BO9  H4    C4   N6    106.93  3.000
 BO9  B1    C4   N6    111.62  3.000
 BO9  C5    C4   N6    108.39  3.000
 BO9  H53   C5   H52   107.57  3.000
 BO9  H53   C5   H51   107.65  3.000
 BO9  H52   C5   H51   108.12  3.000
 BO9  H53   C5   C4    110.39  3.000
 BO9  H52   C5   C4    111.16  3.000
 BO9  H51   C5   C4    111.79  3.000
 BO9  O2    B1   O3    120.19  3.000
 BO9  O2    B1   C4    118.39  3.000
 BO9  O3    B1   C4    121.40  3.000
 BO9  HO3   O3   B1    110.24  3.000
 BO9  HO2   O2   B1    113.35  3.000
 BO9  H102  C10  H101  106.44  3.000
 BO9  H102  C10  C11   109.03  3.000
 BO9  H101  C10  C11   110.28  3.000
 BO9  H102  C10  C9    108.29  3.000
 BO9  H101  C10  C9    109.24  3.000
 BO9  C11   C10  C9    113.30  3.000
 BO9  H112  C11  H111  106.32  3.000
 BO9  H112  C11  C12   109.28  3.000
 BO9  H111  C11  C12   109.76  3.000
 BO9  H112  C11  C10   110.50  3.000
 BO9  H111  C11  C10   109.14  3.000
 BO9  C12   C11  C10   111.69  3.000
 BO9  H122  C12  H121  106.72  3.000
 BO9  H122  C12  C13   109.49  3.000
 BO9  H121  C12  C13   109.44  3.000
 BO9  H122  C12  C11   109.69  3.000
 BO9  H121  C12  C11   109.41  3.000
 BO9  C13   C12  C11   111.94  3.000
 BO9  H132  C13  H131  106.95  3.000
 BO9  H132  C13  N14   110.29  3.000
 BO9  H131  C13  N14   110.12  3.000
 BO9  H132  C13  C12   109.65  3.000
 BO9  H131  C13  C12   109.60  3.000
 BO9  N14   C13  C12   110.17  3.000
 BO9  H14   N14  C15   119.13  3.000
 BO9  H14   N14  C13   118.71  3.000
 BO9  C15   N14  C13   122.13  3.000
 BO9  O17   C15  O16   123.94  3.000
 BO9  O17   C15  N14   111.22  3.000
 BO9  O16   C15  N14   124.84  3.000
 BO9  C18   O17  C15   116.98  3.000
 BO9  H182  C18  H181  108.10  3.000
 BO9  H182  C18  C19   110.74  3.000
 BO9  H181  C18  C19   110.75  3.000
 BO9  H182  C18  O17   110.21  3.000
 BO9  H181  C18  O17   110.20  3.000
 BO9  C19   C18  O17   106.85  3.000
 BO9  C20   C19  C24   119.05  3.000
 BO9  C20   C19  C18   120.47  3.000
 BO9  C24   C19  C18   120.46  3.000
 BO9  H24   C24  C23   119.70  3.000
 BO9  H24   C24  C19   119.74  3.000
 BO9  C23   C24  C19   120.56  3.000
 BO9  H23   C23  C22   120.11  3.000
 BO9  H23   C23  C24   119.88  3.000
 BO9  C22   C23  C24   120.01  3.000
 BO9  H22   C22  C21   120.10  3.000
 BO9  H22   C22  C23   120.09  3.000
 BO9  C21   C22  C23   119.82  3.000
 BO9  H21   C21  C20   119.88  3.000
 BO9  H21   C21  C22   120.12  3.000
 BO9  C20   C21  C22   120.00  3.000
 BO9  H20   C20  C21   119.71  3.000
 BO9  H20   C20  C19   119.72  3.000
 BO9  C21   C20  C19   120.57  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
 BO9  CONST_01  C22   C23  C24  C19    0.00   0.0  0
 BO9  CONST_02  C22   C21  C20  C19    0.00   0.0  0
 BO9  CONST_03  C21   C20  C19  C24    0.00   0.0  0
 BO9  CONST_04  C21   C22  C23  C24    0.00   0.0  0
 BO9  CONST_05  C20   C19  C24  C23    0.00   0.0  0
 BO9  CONST_06  C20   C21  C22  C23    0.00   0.0  0
 BO9  CONST_07  C23   C24  C19  C18  180.00   0.0  0
 BO9  CONST_08  C21   C20  C19  C18  180.00   0.0  0
 BO9  CONST_09  H23   C23  C24  C19  180.00   0.0  0
 BO9  CONST_10  H21   C21  C20  C19  180.00   0.0  0
 BO9  CONST_11  H20   C20  C19  C24  180.00   0.0  0
 BO9  CONST_12  H22   C22  C23  C24  180.00   0.0  0
 BO9  CONST_13  H24   C24  C23  C22  180.00   0.0  0
 BO9  CONST_14  C9    N25  C26  C28  180.00   0.0  0
 BO9  CONST_15  C9    N25  C26  O27    0.00   0.0  0
 BO9  CONST_16  C4    N6   C7   C9   180.00   0.0  0
 BO9  CONST_17  C4    N6   C7   O8     0.00   0.0  0
 BO9  CONST_18  H25   N25  C26  C28    0.00   0.0  0
 BO9  CONST_19  HN6   N6   C7   C9     0.00   0.0  0
 BO9  Var_01    C24   C19  C18  O17   88.32  30.0  2
 BO9  Var_02    C19   C18  O17  C15  179.79  30.0  3
 BO9  Var_03    C30   N34  C35  O36  -20.27  30.0  2
 BO9  Var_04    C41   C38  O37  C35   62.79  30.0  3
 BO9  Var_05    N34   C35  O37  C38  177.46  30.0  1
 BO9  Var_06    C26   C28  C29  C30  176.11  30.0  3
 BO9  Var_07    O27   C26  C28  C29  -34.64  30.0  3
 BO9  Var_08    C12   C11  C10  C9   179.54  30.0  3
 BO9  Var_09    C13   C12  C11  C10  178.90  30.0  3
 BO9  Var_10    N14   C13  C12  C11  178.98  30.0  3
 BO9  Var_11    C15   N14  C13  C12  179.04  30.0  3
 BO9  Var_12    O16   C15  N14  C13   -1.06  30.0  2
 BO9  Var_13    H411  C41  C38  O37   52.83  30.0  3
 BO9  Var_14    H401  C40  C38  O37   60.78  30.0  3
 BO9  Var_15    H391  C39  C38  O37   69.00  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
 BO9  chir_01  C30  N34  C31  C29  positiv
 BO9  chir_02  C9   N25  C7   C10  positiv
 BO9  chir_03  C4   N6   C5   B1   positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 BO9  plan-1  C18  0.020
 BO9  plan-1  C19  0.020
 BO9  plan-1  C24  0.020
 BO9  plan-1  C23  0.020
 BO9  plan-1  C22  0.020
 BO9  plan-1  C21  0.020
 BO9  plan-1  C20  0.020
 BO9  plan-1  H24  0.020
 BO9  plan-1  H23  0.020
 BO9  plan-1  H22  0.020
 BO9  plan-1  H21  0.020
 BO9  plan-1  H20  0.020
 BO9  plan-2  N14  0.020
 BO9  plan-2  C15  0.020
 BO9  plan-2  O16  0.020
 BO9  plan-2  O17  0.020
 BO9  plan-3  C28  0.020
 BO9  plan-3  C26  0.020
 BO9  plan-3  O27  0.020
 BO9  plan-3  N25  0.020
 BO9  plan-3  C9   0.020
 BO9  plan-3  H25  0.020
 BO9  plan-4  C9   0.020
 BO9  plan-4  C7   0.020
 BO9  plan-4  O8   0.020
 BO9  plan-4  N6   0.020
 BO9  plan-4  C4   0.020
 BO9  plan-4  HN6  0.020
 BO9  plan-5  C30  0.020
 BO9  plan-5  C31  0.020
 BO9  plan-5  O33  0.020
 BO9  plan-5  O32  0.020
 BO9  plan-6  O36  0.020
 BO9  plan-6  C35  0.020
 BO9  plan-6  O37  0.020
 BO9  plan-6  N34  0.020

