# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 03:31:33 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: octyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O
#
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
 BGA  BGA  'octyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-beta-D-galactopyranoside'  ligand  95  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGA
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
 BGA  N     N  NH1   0  -0.625  -4.3736  -0.6050  -1.9074
 BGA  C1    C  CH1   0   0.312   1.0016  -1.3646   0.6827
 BGA  O1    O  O2    0  -0.487   2.1217  -1.0123  -0.0298
 BGA  C2    C  CH1   0  -0.012  -0.2187  -0.6662   0.0790
 BGA  O2    O  O2    0  -0.509  -0.0988   0.7256   0.2728
 BGA  C3    C  CH1   0   0.063  -1.4892  -1.1738   0.7628
 BGA  O3    O  O2    0  -0.506  -2.5602  -0.5643   0.0883
 BGA  C4    C  CH1   0  -0.059  -1.5569  -2.7032   0.7494
 BGA  O4    O  OH1   0  -0.664  -1.7749  -3.1352  -0.5724
 BGA  C5    C  CH1   0   0.001  -0.2518  -3.2450   1.3309
 BGA  O5    O  O2    0  -0.495   0.8458  -2.7574   0.5946
 BGA  C6    C  CH2   0  -0.165  -0.2093  -4.7574   1.3173
 BGA  O6    O  OH1   0  -0.668   0.9258  -5.1876   2.0294
 BGA  CAA   C  CH1   0   0.256  -0.3539   1.5290  -0.8408
 BGA  CAB   C  CH1   0  -0.029  -0.6006   2.9615  -0.3632
 BGA  CAC   C  CH1   0   0.022   0.6921   3.5688   0.1786
 BGA  CAD   C  CH1   0  -0.001   1.7772   3.5010  -0.8844
 BGA  CAE   C  CH1   0   0.008   1.9312   2.0440  -1.3215
 BGA  CAF   C  CH3   0  -0.713   2.9280   1.8644  -2.4471
 BGA  OAG   O  OH1   0  -0.665  -1.6020   2.9935   0.6311
 BGA  OAH   O  OH1   0  -0.673   0.5136   4.9042   0.5777
 BGA  OAI   O  OH1   0  -0.675   1.4186   4.3586  -1.9425
 BGA  OAJ   O  O2    0  -0.500   0.6905   1.5063  -1.7688
 BGA  CAW   C  CH2   0  -0.136   3.3549  -1.4033   0.5541
 BGA  CAX   C  CH2   0  -0.464   4.4840  -0.6741  -0.1436
 BGA  CAY   C  CH2   0  -0.420   5.8521  -1.1268   0.3509
 BGA  CAZ   C  CH2   0  -0.411   6.9953  -0.4007  -0.3463
 BGA  CBA   C  CH2   0  -0.412   8.3723  -0.8527   0.1224
 BGA  CBB   C  CH2   0  -0.407   9.5117  -0.1283  -0.5824
 BGA  CBC   C  CH3   0  -0.782  -3.8514  -2.0908  -3.7294
 BGA  CBD   C  C     0   0.528  -4.5911  -1.8201  -2.4440
 BGA  OBE   O  O     0  -0.508  -5.3208  -2.6551  -1.9259
 BGA  CBG   C  CH1   0  -0.142  -4.7856  -0.2503  -0.5712
 BGA  CBH   C  CH1   0   0.024  -4.7933   1.2648  -0.3957
 BGA  OBI   O  OH1   0  -0.662  -5.7142   1.8027  -1.3064
 BGA  CBJ   C  CH1   0  -0.037  -5.1180   1.6166   1.0573
 BGA  OBK   O  OH1   0  -0.671  -6.4487   1.2404   1.3176
 BGA  CBL   C  CH1   0  -0.025  -4.1162   0.9117   1.9728
 BGA  CBM   C  CH2   0  -0.174  -4.3912   1.1708   3.4371
 BGA  OBN   O  OH1   0  -0.667  -3.3200   0.6645   4.1969
 BGA  OBO   O  O2    0  -0.498  -4.1601  -0.4917   1.7658
 BGA  CBP   C  CH1   0   0.290  -3.8565  -0.8974   0.4684
 BGA  HN    H  HNH1  0   0.396  -3.6679  -0.0269  -2.3358
 BGA  H1    H  HCH1  0   0.181   1.1059  -1.0753   1.7477
 BGA  H2    H  HCH1  0   0.240  -0.2598  -0.9191  -0.9884
 BGA  H3    H  HCH1  0   0.230  -1.4655  -0.8587   1.8167
 BGA  H4    H  HCH1  0   0.253  -2.3660  -3.0330   1.4141
 BGA  HO4   H  HOH1  0   0.459  -2.3235  -3.9238  -0.5588
 BGA  H5    H  HCH1  0   0.222  -0.1893  -2.9069   2.3794
 BGA  H6    H  HCH2  0   0.204  -1.1390  -5.1243   1.7731
 BGA  H6A   H  HCH2  0   0.204  -0.1947  -5.1128   0.2800
 BGA  HO6   H  HOH1  0   0.456   0.9806  -6.1440   1.9510
 BGA  HAA   H  HCH1  0   0.232  -1.2307   1.1617  -1.3856
 BGA  HAB   H  HCH1  0   0.242  -0.9158   3.5343  -1.2423
 BGA  HAC   H  HCH1  0   0.216   1.0361   2.9567   1.0257
 BGA  HAD   H  HCH1  0   0.228   2.7315   3.8109  -0.4332
 BGA  HAE   H  HCH1  0   0.231   2.2891   1.4809  -0.4540
 BGA  HAF   H  HCH3  0   0.232   3.9001   2.2643  -2.1564
 BGA  HAFA  H  HCH3  0   0.248   3.0646   0.8073  -2.6739
 BGA  HAFB  H  HCH3  0   0.229   2.6102   2.3661  -3.3628
 BGA  HOAG  H  HOH1  0   0.461  -2.2930   3.6003   0.3560
 BGA  HOAH  H  HOH1  0   0.446  -0.1528   4.9125   1.2724
 BGA  HOAI  H  HOH1  0   0.456   2.1767   4.4579  -2.5256
 BGA  HAW   H  HCH2  0   0.202   3.3554  -1.1676   1.6270
 BGA  HAWA  H  HCH2  0   0.208   3.4978  -2.4859   0.4627
 BGA  HAX   H  HCH2  0   0.223   4.4116  -0.8439  -1.2222
 BGA  HAXA  H  HCH2  0   0.222   4.3780   0.4042   0.0095
 BGA  HAY   H  HCH2  0   0.214   5.9261  -0.9670   1.4320
 BGA  HAYA  H  HCH2  0   0.214   5.9580  -2.2058   0.1950
 BGA  HAZ   H  HCH2  0   0.209   6.9123  -0.5523  -1.4282
 BGA  HAZA  H  HCH2  0   0.209   6.8922   0.6779  -0.1845
 BGA  HBA   H  HCH2  0   0.207   8.4570  -0.6987   1.2039
 BGA  HBAA  H  HCH2  0   0.207   8.4733  -1.9319  -0.0378
 BGA  C27   C  CH2   0  -0.419  10.8925  -0.5786  -0.1216
 BGA  HBB   H  HCH2  0   0.206   9.4240  -0.2804  -1.6641
 BGA  HBBA  H  HCH2  0   0.206   9.4110   0.9510  -0.4214
 BGA  HBC   H  HCH3  0   0.268  -2.9717  -2.6948  -3.5007
 BGA  HBCA  H  HCH3  0   0.261  -4.4780  -2.6623  -4.4112
 BGA  HBCB  H  HCH3  0   0.250  -3.5138  -1.1863  -4.2329
 BGA  HBG   H  HCH1  0   0.276  -5.7940  -0.6342  -0.4027
 BGA  HBH   H  HCH1  0   0.225  -3.7805   1.6472  -0.5907
 BGA  HOBI  H  HOH1  0   0.453  -5.6248   2.7610  -1.2984
 BGA  HBJ   H  HCH1  0   0.235  -4.9842   2.7018   1.1837
 BGA  HOBK  H  HOH1  0   0.458  -6.7665   1.7240   2.0853
 BGA  HBL   H  HCH1  0   0.246  -3.1194   1.3053   1.7362
 BGA  HBM   H  HCH2  0   0.201  -4.5078   2.2553   3.5713
 BGA  HBMA  H  HCH2  0   0.200  -5.3427   0.7057   3.7246
 BGA  HOBN  H  HOH1  0   0.455  -3.5399   0.7696   5.1268
 BGA  HBP   H  HCH1  0   0.240  -4.0147  -1.9803   0.4615
 BGA  C28   C  CH3   0  -0.663  12.0215   0.1517  -0.8354
 BGA  H47   H  HCH2  0   0.210  10.9807  -0.4250   0.9585
 BGA  H48   H  HCH2  0   0.210  10.9926  -1.6566  -0.2823
 BGA  H49   H  HCH3  0   0.216  11.9758  -0.0108  -1.9140
 BGA  H50   H  HCH3  0   0.216  11.9642   1.2284  -0.6643
 BGA  H51   H  HCH3  0   0.226  12.9999  -0.1856  -0.4916

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
 BGA  N    CBD   single  1.346  0.020  1.346
 BGA  N    CBG   single  1.443  0.020  1.443
 BGA  N    HN    single  0.860  0.020  1.020
 BGA  C1   O1    single  1.373  0.020  1.373
 BGA  C1   C2    single  1.530  0.020  1.530
 BGA  C1   O5    single  1.404  0.020  1.404
 BGA  C1   H1    single  0.970  0.020  1.090
 BGA  O1   CAW   single  1.419  0.020  1.419
 BGA  C2   O2    single  1.410  0.020  1.410
 BGA  C2   C3    single  1.530  0.020  1.530
 BGA  C2   H2    single  0.970  0.020  1.090
 BGA  O2   CAA   single  1.397  0.020  1.397
 BGA  C3   O3    single  1.405  0.020  1.405
 BGA  C3   C4    single  1.531  0.020  1.531
 BGA  C3   H3    single  0.970  0.020  1.090
 BGA  O3   CBP   single  1.391  0.020  1.391
 BGA  C4   O4    single  1.408  0.020  1.408
 BGA  C4   C5    single  1.528  0.020  1.528
 BGA  C4   H4    single  0.970  0.020  1.090
 BGA  O4   HO4   single  0.850  0.020  0.980
 BGA  C5   O5    single  1.409  0.020  1.409
 BGA  C5   C6    single  1.513  0.020  1.513
 BGA  C5   H5    single  0.970  0.020  1.090
 BGA  C6   O6    single  1.407  0.020  1.407
 BGA  C6   H6    single  0.970  0.020  1.090
 BGA  C6   H6A   single  0.970  0.020  1.090
 BGA  O6   HO6   single  0.850  0.020  0.980
 BGA  CAA  CAB   single  1.530  0.020  1.530
 BGA  CAA  OAJ   single  1.397  0.020  1.397
 BGA  CAA  HAA   single  0.970  0.020  1.090
 BGA  CAB  CAC   single  1.528  0.020  1.528
 BGA  CAB  OAG   single  1.411  0.020  1.411
 BGA  CAB  HAB   single  0.970  0.020  1.090
 BGA  CAC  CAD   single  1.521  0.020  1.521
 BGA  CAC  OAH   single  1.405  0.020  1.405
 BGA  CAC  HAC   single  0.970  0.020  1.090
 BGA  CAD  CAE   single  1.529  0.020  1.529
 BGA  CAD  OAI   single  1.408  0.020  1.408
 BGA  CAD  HAD   single  0.970  0.020  1.090
 BGA  CAE  CAF   single  1.514  0.020  1.514
 BGA  CAE  OAJ   single  1.424  0.020  1.424
 BGA  CAE  HAE   single  0.970  0.020  1.090
 BGA  CAF  HAF   single  0.970  0.020  1.090
 BGA  CAF  HAFA  single  0.970  0.020  1.090
 BGA  CAF  HAFB  single  0.970  0.020  1.090
 BGA  OAG  HOAG  single  0.850  0.020  0.980
 BGA  OAH  HOAH  single  0.850  0.020  0.980
 BGA  OAI  HOAI  single  0.850  0.020  0.980
 BGA  CAW  CAX   single  1.514  0.020  1.514
 BGA  CAW  HAW   single  0.970  0.020  1.090
 BGA  CAW  HAWA  single  0.970  0.020  1.090
 BGA  CAX  CAY   single  1.524  0.020  1.524
 BGA  CAX  HAX   single  0.970  0.020  1.090
 BGA  CAX  HAXA  single  0.970  0.020  1.090
 BGA  CAY  CAZ   single  1.523  0.020  1.523
 BGA  CAY  HAY   single  0.970  0.020  1.090
 BGA  CAY  HAYA  single  0.970  0.020  1.090
 BGA  CAZ  CBA   single  1.523  0.020  1.523
 BGA  CAZ  HAZ   single  0.970  0.020  1.090
 BGA  CAZ  HAZA  single  0.970  0.020  1.090
 BGA  CBA  CBB   single  1.523  0.020  1.523
 BGA  CBA  HBA   single  0.970  0.020  1.090
 BGA  CBA  HBAA  single  0.970  0.020  1.090
 BGA  CBB  C27   single  1.524  0.020  1.524
 BGA  CBB  HBB   single  0.970  0.020  1.090
 BGA  CBB  HBBA  single  0.970  0.020  1.090
 BGA  CBC  CBD   single  1.508  0.020  1.508
 BGA  CBC  HBC   single  0.970  0.020  1.090
 BGA  CBC  HBCA  single  0.970  0.020  1.090
 BGA  CBC  HBCB  single  0.970  0.020  1.090
 BGA  CBD  OBE   double  1.224  0.020  1.224
 BGA  CBG  CBH   single  1.525  0.020  1.525
 BGA  CBG  CBP   single  1.537  0.020  1.537
 BGA  CBG  HBG   single  0.970  0.020  1.090
 BGA  CBH  OBI   single  1.402  0.020  1.402
 BGA  CBH  CBJ   single  1.530  0.020  1.530
 BGA  CBH  HBH   single  0.970  0.020  1.090
 BGA  OBI  HOBI  single  0.850  0.020  0.980
 BGA  CBJ  OBK   single  1.407  0.020  1.407
 BGA  CBJ  CBL   single  1.529  0.020  1.529
 BGA  CBJ  HBJ   single  0.970  0.020  1.090
 BGA  OBK  HOBK  single  0.850  0.020  0.980
 BGA  CBL  CBM   single  1.512  0.020  1.512
 BGA  CBL  OBO   single  1.419  0.020  1.419
 BGA  CBL  HBL   single  0.970  0.020  1.090
 BGA  CBM  OBN   single  1.407  0.020  1.407
 BGA  CBM  HBM   single  0.970  0.020  1.090
 BGA  CBM  HBMA  single  0.970  0.020  1.090
 BGA  OBN  HOBN  single  0.850  0.020  0.980
 BGA  OBO  CBP   single  1.393  0.020  1.393
 BGA  CBP  HBP   single  0.970  0.020  1.090
 BGA  C27  C28   single  1.522  0.020  1.522
 BGA  C27  H47   single  0.970  0.020  1.090
 BGA  C27  H48   single  0.970  0.020  1.090
 BGA  C28  H49   single  0.970  0.020  1.090
 BGA  C28  H50   single  0.970  0.020  1.090
 BGA  C28  H51   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
 BGA  HN    N    CBG   116.91  3.000
 BGA  HN    N    CBD   117.49  3.000
 BGA  CBG   N    CBD   123.03  3.000
 BGA  H1    C1   O5    109.24  3.000
 BGA  H1    C1   C2    109.57  3.000
 BGA  O5    C1   C2    109.84  3.000
 BGA  H1    C1   O1    110.78  3.000
 BGA  O5    C1   O1    108.20  3.000
 BGA  C2    C1   O1    109.19  3.000
 BGA  CAW   O1   C1    115.12  3.000
 BGA  H2    C2   C3    109.09  3.000
 BGA  H2    C2   O2    111.35  3.000
 BGA  C3    C2   O2    109.67  3.000
 BGA  H2    C2   C1    107.96  3.000
 BGA  C3    C2   C1    109.55  3.000
 BGA  O2    C2   C1    109.17  3.000
 BGA  CAA   O2   C2    116.27  3.000
 BGA  H3    C3   C4    107.19  3.000
 BGA  H3    C3   O3    110.61  3.000
 BGA  C4    C3   O3    113.30  3.000
 BGA  H3    C3   C2    108.38  3.000
 BGA  C4    C3   C2    111.36  3.000
 BGA  O3    C3   C2    105.94  3.000
 BGA  CBP   O3   C3    118.38  3.000
 BGA  H4    C4   C5    107.01  3.000
 BGA  H4    C4   O4    111.23  3.000
 BGA  C5    C4   O4    112.39  3.000
 BGA  H4    C4   C3    109.11  3.000
 BGA  C5    C4   C3    108.25  3.000
 BGA  O4    C4   C3    108.77  3.000
 BGA  HO4   O4   C4    109.09  3.000
 BGA  H5    C5   C6    108.26  3.000
 BGA  H5    C5   O5    110.27  3.000
 BGA  C6    C5   O5    108.63  3.000
 BGA  H5    C5   C4    107.54  3.000
 BGA  C6    C5   C4    112.03  3.000
 BGA  O5    C5   C4    110.10  3.000
 BGA  C5    O5   C1    113.39  3.000
 BGA  H6A   C6   H6    107.19  3.000
 BGA  H6A   C6   O6    111.65  3.000
 BGA  H6    C6   O6    111.75  3.000
 BGA  H6A   C6   C5    109.44  3.000
 BGA  H6    C6   C5    107.84  3.000
 BGA  O6    C6   C5    108.89  3.000
 BGA  HO6   O6   C6    107.99  3.000
 BGA  HAA   CAA  OAJ   105.22  3.000
 BGA  HAA   CAA  CAB   109.88  3.000
 BGA  OAJ   CAA  CAB   110.06  3.000
 BGA  HAA   CAA  O2    110.47  3.000
 BGA  OAJ   CAA  O2    112.56  3.000
 BGA  CAB   CAA  O2    108.61  3.000
 BGA  HAB   CAB  OAG   110.45  3.000
 BGA  HAB   CAB  CAC   108.68  3.000
 BGA  OAG   CAB  CAC   109.97  3.000
 BGA  HAB   CAB  CAA   106.58  3.000
 BGA  OAG   CAB  CAA   110.82  3.000
 BGA  CAC   CAB  CAA   110.27  3.000
 BGA  HAC   CAC  OAH   110.47  3.000
 BGA  HAC   CAC  CAD   106.87  3.000
 BGA  OAH   CAC  CAD   109.36  3.000
 BGA  HAC   CAC  CAB   108.45  3.000
 BGA  OAH   CAC  CAB   111.78  3.000
 BGA  CAD   CAC  CAB   109.77  3.000
 BGA  HAD   CAD  OAI   110.95  3.000
 BGA  HAD   CAD  CAE   107.36  3.000
 BGA  OAI   CAD  CAE   113.02  3.000
 BGA  HAD   CAD  CAC   108.65  3.000
 BGA  OAI   CAD  CAC   108.44  3.000
 BGA  CAE   CAD  CAC   108.31  3.000
 BGA  HAE   CAE  OAJ   109.85  3.000
 BGA  HAE   CAE  CAF   108.23  3.000
 BGA  OAJ   CAE  CAF   107.17  3.000
 BGA  HAE   CAE  CAD   107.26  3.000
 BGA  OAJ   CAE  CAD   111.21  3.000
 BGA  CAF   CAE  CAD   113.07  3.000
 BGA  HAFB  CAF  HAFA  107.92  3.000
 BGA  HAFB  CAF  HAF   108.34  3.000
 BGA  HAFA  CAF  HAF   107.43  3.000
 BGA  HAFB  CAF  CAE   112.18  3.000
 BGA  HAFA  CAF  CAE   110.63  3.000
 BGA  HAF   CAF  CAE   110.19  3.000
 BGA  HOAG  OAG  CAB   108.86  3.000
 BGA  HOAH  OAH  CAC   107.52  3.000
 BGA  HOAI  OAI  CAD   108.52  3.000
 BGA  CAE   OAJ  CAA   115.87  3.000
 BGA  HAWA  CAW  HAW   107.06  3.000
 BGA  HAWA  CAW  CAX   109.88  3.000
 BGA  HAW   CAW  CAX   110.27  3.000
 BGA  HAWA  CAW  O1    110.55  3.000
 BGA  HAW   CAW  O1    110.06  3.000
 BGA  CAX   CAW  O1    109.01  3.000
 BGA  HAXA  CAX  HAX   106.52  3.000
 BGA  HAXA  CAX  CAY   109.54  3.000
 BGA  HAX   CAX  CAY   109.46  3.000
 BGA  HAXA  CAX  CAW   109.74  3.000
 BGA  HAX   CAX  CAW   109.28  3.000
 BGA  CAY   CAX  CAW   112.14  3.000
 BGA  HAYA  CAY  HAY   106.12  3.000
 BGA  HAYA  CAY  CAZ   109.38  3.000
 BGA  HAY   CAY  CAZ   109.36  3.000
 BGA  HAYA  CAY  CAX   109.47  3.000
 BGA  HAY   CAY  CAX   109.73  3.000
 BGA  CAZ   CAY  CAX   112.57  3.000
 BGA  HAZA  CAZ  HAZ   105.96  3.000
 BGA  HAZA  CAZ  CBA   109.37  3.000
 BGA  HAZ   CAZ  CBA   109.35  3.000
 BGA  HAZA  CAZ  CAY   109.34  3.000
 BGA  HAZ   CAZ  CAY   109.22  3.000
 BGA  CBA   CAZ  CAY   113.34  3.000
 BGA  HBAA  CBA  HBA   106.00  3.000
 BGA  HBAA  CBA  CBB   109.38  3.000
 BGA  HBA   CBA  CBB   109.39  3.000
 BGA  HBAA  CBA  CAZ   109.31  3.000
 BGA  HBA   CBA  CAZ   109.39  3.000
 BGA  CBB   CBA  CAZ   113.13  3.000
 BGA  HBBA  CBB  HBB   105.92  3.000
 BGA  HBBA  CBB  C27   109.27  3.000
 BGA  HBB   CBB  C27   109.27  3.000
 BGA  HBBA  CBB  CBA   109.37  3.000
 BGA  HBB   CBB  CBA   109.32  3.000
 BGA  C27   CBB  CBA   113.42  3.000
 BGA  HBCB  CBC  HBCA  108.97  3.000
 BGA  HBCB  CBC  HBC   107.86  3.000
 BGA  HBCA  CBC  HBC   107.75  3.000
 BGA  HBCB  CBC  CBD   113.41  3.000
 BGA  HBCA  CBC  CBD   110.24  3.000
 BGA  HBC   CBC  CBD   108.43  3.000
 BGA  OBE   CBD  CBC   122.07  3.000
 BGA  OBE   CBD  N     122.92  3.000
 BGA  CBC   CBD  N     115.01  3.000
 BGA  HBG   CBG  CBP   107.80  3.000
 BGA  HBG   CBG  CBH   109.08  3.000
 BGA  CBP   CBG  CBH   110.09  3.000
 BGA  HBG   CBG  N     108.67  3.000
 BGA  CBP   CBG  N     110.51  3.000
 BGA  CBH   CBG  N     110.63  3.000
 BGA  HBH   CBH  CBJ   106.49  3.000
 BGA  HBH   CBH  OBI   110.86  3.000
 BGA  CBJ   CBH  OBI   112.91  3.000
 BGA  HBH   CBH  CBG   108.68  3.000
 BGA  CBJ   CBH  CBG   109.80  3.000
 BGA  OBI   CBH  CBG   108.04  3.000
 BGA  HOBI  OBI  CBH   108.39  3.000
 BGA  HBJ   CBJ  CBL   107.82  3.000
 BGA  HBJ   CBJ  OBK   110.93  3.000
 BGA  CBL   CBJ  OBK   112.67  3.000
 BGA  HBJ   CBJ  CBH   108.06  3.000
 BGA  CBL   CBJ  CBH   108.88  3.000
 BGA  OBK   CBJ  CBH   108.36  3.000
 BGA  HOBK  OBK  CBJ   109.02  3.000
 BGA  HBL   CBL  OBO   110.56  3.000
 BGA  HBL   CBL  CBM   108.21  3.000
 BGA  OBO   CBL  CBM   107.76  3.000
 BGA  HBL   CBL  CBJ   107.49  3.000
 BGA  OBO   CBL  CBJ   110.38  3.000
 BGA  CBM   CBL  CBJ   112.43  3.000
 BGA  HBMA  CBM  HBM   107.12  3.000
 BGA  HBMA  CBM  OBN   111.47  3.000
 BGA  HBM   CBM  OBN   111.70  3.000
 BGA  HBMA  CBM  CBL   109.80  3.000
 BGA  HBM   CBM  CBL   107.85  3.000
 BGA  OBN   CBM  CBL   108.83  3.000
 BGA  HOBN  OBN  CBM   107.99  3.000
 BGA  CBP   OBO  CBL   114.66  3.000
 BGA  HBP   CBP  OBO   105.23  3.000
 BGA  HBP   CBP  CBG   108.96  3.000
 BGA  OBO   CBP  CBG   112.06  3.000
 BGA  HBP   CBP  O3    111.70  3.000
 BGA  OBO   CBP  O3    112.82  3.000
 BGA  CBG   CBP  O3    106.12  3.000
 BGA  H48   C27  H47   106.01  3.000
 BGA  H48   C27  C28   109.62  3.000
 BGA  H47   C27  C28   109.61  3.000
 BGA  H48   C27  CBB   109.24  3.000
 BGA  H47   C27  CBB   109.27  3.000
 BGA  C28   C27  CBB   112.86  3.000
 BGA  H51   C28  H50   107.62  3.000
 BGA  H51   C28  H49   107.64  3.000
 BGA  H50   C28  H49   107.42  3.000
 BGA  H51   C28  C27   111.66  3.000
 BGA  H50   C28  C27   111.14  3.000
 BGA  H49   C28  C27   111.15  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
 BGA  CONST_01  CBG  N    CBD  CBC   180.00   0.0  0
 BGA  CONST_02  CBG  N    CBD  OBE     0.00   0.0  0
 BGA  CONST_03  HN   N    CBD  CBC     0.00   0.0  0
 BGA  Var_01    CAX  CAW  O1   C1   -166.47  30.0  3
 BGA  Var_02    CAY  CAX  CAW  O1   -175.31  30.0  3
 BGA  Var_03    CAZ  CAY  CAX  CAW   179.92  30.0  3
 BGA  Var_04    CBA  CAZ  CAY  CAX  -179.27  30.0  3
 BGA  Var_05    CBB  CBA  CAZ  CAY   179.73  30.0  3
 BGA  Var_06    C27  CBB  CBA  CAZ  -179.82  30.0  3
 BGA  Var_07    C28  C27  CBB  CBA   179.91  30.0  3
 BGA  Var_08    HBC  CBC  CBD  N     100.20  30.0  3
 BGA  Var_09    H49  C28  C27  CBB   -59.75  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
 BGA  chir_01  C1   O1   C2   O5   negativ
 BGA  chir_02  C2   O2   C3   C1   positiv
 BGA  chir_03  C3   O3   C4   C2   negativ
 BGA  chir_04  C4   O4   C3   C5   positiv
 BGA  chir_05  C5   O5   C4   C6   negativ
 BGA  chir_06  CAA  O2   OAJ  CAB  positiv
 BGA  chir_07  CAB  OAG  CAA  CAC  positiv
 BGA  chir_08  CAC  OAH  CAB  CAD  negativ
 BGA  chir_09  CAD  OAI  CAE  CAC  positiv
 BGA  chir_10  CAE  OAJ  CAD  CAF  positiv
 BGA  chir_11  CBG  N    CBH  CBP  positiv
 BGA  chir_12  CBH  OBI  CBG  CBJ  positiv
 BGA  chir_13  CBJ  OBK  CBL  CBH  negativ
 BGA  chir_14  CBL  OBO  CBJ  CBM  negativ
 BGA  chir_15  CBP  OBO  O3   CBG  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
 BGA  plan-1  N    0.020
 BGA  plan-1  CBC  0.020
 BGA  plan-1  CBD  0.020
 BGA  plan-1  OBE  0.020
 BGA  plan-1  CBG  0.020
 BGA  plan-1  HN   0.020

