# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 13:26:15 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: "N-[(2S,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-3-yl]ethanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 BCW  BCW  "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-(ace tylamino)-2-deoxy-alpha-D-glucopyranose"  saccharide  91  46  .  2023-02-15  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BCW
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
 BCW  C13   C  CH1   0  -0.018  -0.8766  -2.8963   2.0426
 BCW  C20   C  CH2   0  -0.165   1.0891  -2.2981   3.5246
 BCW  C26   C  CH1   0  -0.161   0.3631   2.8713   0.3673
 BCW  C28   C  CH1   0  -0.004   3.1923   2.6817  -0.0927
 BCW  C01   C  CH1   0   0.019  -5.1117  -1.2878  -0.6612
 BCW  C02   C  CH1   0  -0.002  -5.6559  -0.3750  -1.7612
 BCW  C03   C  CH1   0   0.029  -4.4849   0.3710  -2.3816
 BCW  C04   C  CH1   0  -0.030  -3.7080   1.1220  -1.3039
 BCW  C05   C  CH1   0   0.253  -3.2771   0.1569  -0.1877
 BCW  O06   O  O2    0  -0.500  -4.3868  -0.5365   0.3049
 BCW  O08   O  OH1   0  -0.676  -4.9590   1.2439  -3.3757
 BCW  O09   O  OH1   0  -0.701  -2.6239   1.7623  -1.9176
 BCW  O10   O  O2    0  -0.489  -2.2921  -0.6852  -0.6971
 BCW  C11   C  CH1   0  -0.058  -1.3660  -1.2895   0.1744
 BCW  C12   C  CH1   0   0.017  -1.9790  -2.2613   1.1871
 BCW  C14   C  CH1   0  -0.006  -0.0471  -1.7785   2.6729
 BCW  O15   O  O2    0  -0.481   0.4955  -0.9640   1.6596
 BCW  C16   C  CH1   0   0.306  -0.4745  -0.2797   0.9192
 BCW  O17   O  OH1   0  -0.673  -6.5857   0.5668  -1.2807
 BCW  O18   O  OH1   0  -0.657  -2.7136  -3.2259   0.4839
 BCW  O19   O  OH1   0  -0.658  -0.1066  -3.7423   1.2242
 BCW  O21   O  OH1   0  -0.664   1.6751  -1.2200   4.2111
 BCW  O22   O  O2    0  -0.500   0.1622   0.5027  -0.0251
 BCW  C23   C  CH1   0   0.019   1.0453   1.5016   0.4432
 BCW  O24   O  O2    0  -0.496   2.4541   3.8822  -0.2381
 BCW  C25   C  CH1   0   0.277   1.3593   4.0073   0.6185
 BCW  C27   C  CH1   0   0.025   2.2979   1.4819  -0.4392
 BCW  O29   O  OH1   0  -0.667   1.7161   3.9739   1.9620
 BCW  N30   N  NH1   0  -0.621  -0.7335   2.9619   1.3041
 BCW  C31   C  C     0   0.545  -1.9405   3.4744   1.0245
 BCW  C32   C  CH3   0  -0.774  -2.8725   3.6299   2.1944
 BCW  O33   O  O     0  -0.528  -2.2858   3.8001  -0.1116
 BCW  O34   O  O2    0  -0.498   2.9872   0.2776  -0.2007
 BCW  C35   C  CH1   0   0.254   3.5275  -0.3892  -1.3031
 BCW  O36   O  O2    0  -0.498   2.5768  -1.1002  -2.0316
 BCW  C37   C  CH1   0  -0.024   1.9695  -2.1960  -1.3515
 BCW  C38   C  CH1   0   0.004   3.0107  -3.2087  -0.8771
 BCW  C39   C  CH1   0   0.015   4.0202  -2.4786  -0.0044
 BCW  C40   C  CH1   0  -0.033   4.6313  -1.3235  -0.7913
 BCW  O41   O  OH1   0  -0.670   5.5488  -0.6491   0.0377
 BCW  O42   O  OH1   0  -0.674   4.9988  -3.3861   0.4346
 BCW  O43   O  OH1   0  -0.675   3.7021  -3.8346  -1.9317
 BCW  C44   C  CH3   0  -0.733   0.9484  -2.7971  -2.2940
 BCW  C45   C  CH2   0  -0.171   4.4046   2.8048  -0.9936
 BCW  O46   O  OH1   0  -0.668   5.1488   3.9276  -0.5865
 BCW  H13   H  HCH1  0   0.233  -1.3610  -3.4628   2.8518
 BCW  H20   H  HCH2  0   0.203   0.6778  -3.0454   4.2165
 BCW  H20A  H  HCH2  0   0.201   1.8183  -2.8127   2.8856
 BCW  H26   H  HCH1  0   0.286  -0.0354   3.0014  -0.6401
 BCW  H28   H  HCH1  0   0.228   3.5461   2.5665   0.9407
 BCW  H01   H  HCH1  0   0.222  -4.4514  -2.0180  -1.1412
 BCW  H02   H  HCH1  0   0.227  -6.1108  -1.0185  -2.5293
 BCW  H03   H  HCH1  0   0.212  -3.8203  -0.3877  -2.8222
 BCW  H04   H  HCH1  0   0.218  -4.3857   1.8523  -0.8412
 BCW  H05   H  HCH1  0   0.212  -2.9052   0.7280   0.6712
 BCW  HO08  H  HOH1  0   0.445  -4.2094   1.7729  -3.6692
 BCW  HO09  H  HOH1  0   0.470  -2.3720   2.5237  -1.3677
 BCW  H11   H  HCH1  0   0.281  -0.7112  -1.8599  -0.4895
 BCW  H12   H  HCH1  0   0.223  -2.6247  -1.7011   1.8783
 BCW  H14   H  HCH1  0   0.218  -0.7206  -1.1897   3.3187
 BCW  H16   H  HCH1  0   0.199  -1.0713   0.3360   1.6178
 BCW  HO17  H  HOH1  0   0.454  -7.3866   0.1012  -1.0227
 BCW  HO18  H  HOH1  0   0.452  -3.3092  -3.6632   1.0993
 BCW  HO19  H  HOH1  0   0.456   0.4055  -4.3359   1.7804
 BCW  HO21  H  HOH1  0   0.455   2.4341  -1.5556   4.6960
 BCW  H23   H  HCH1  0   0.249   1.3564   1.2982   1.4753
 BCW  H25   H  HCH1  0   0.247   0.8942   4.9630   0.3521
 BCW  H27   H  HCH1  0   0.233   1.9808   1.5607  -1.4893
 BCW  HN30  H  HNH1  0   0.407  -0.5090   2.8092   2.2756
 BCW  H32   H  HCH3  0   0.280  -3.0347   4.6920   2.3816
 BCW  H32A  H  HCH3  0   0.268  -3.8404   3.1946   1.9486
 BCW  H32B  H  HCH3  0   0.258  -2.5041   3.1732   3.1104
 BCW  H35   H  HCH1  0   0.223   3.9549   0.3226  -2.0210
 BCW  H37   H  HCH1  0   0.258   1.4595  -1.8390  -0.4550
 BCW  H38   H  HCH1  0   0.226   2.4799  -3.9464  -0.2571
 BCW  H39   H  HCH1  0   0.226   3.4600  -2.0668   0.8495
 BCW  H40   H  HCH1  0   0.237   5.1378  -1.7315  -1.6738
 BCW  HO41  H  HOH1  0   0.461   6.2777  -0.3305  -0.5011
 BCW  HO42  H  HOH1  0   0.446   5.6461  -2.8891   0.9459
 BCW  HO43  H  HOH1  0   0.455   3.0905  -4.4102  -2.4003
 BCW  H44   H  HCH3  0   0.237   1.4034  -3.1717  -3.2128
 BCW  H44A  H  HCH3  0   0.237   0.4294  -3.6211  -1.8017
 BCW  H44B  H  HCH3  0   0.245   0.1991  -2.0566  -2.5759
 BCW  H45   H  HCH2  0   0.206   4.9971   1.8888  -0.9059
 BCW  H45A  H  HCH2  0   0.197   4.0782   2.8893  -2.0401
 BCW  HO46  H  HOH1  0   0.457   5.9625   3.9423  -1.0980
 BCW  H451  H  HOH1  0   0.468   2.1215   4.8125   2.2070
 BCW  C07   C  CH3   0  -0.713  -6.1938  -2.0431   0.0812
 BCW  H07   H  HCH3  0   0.236  -6.8033  -2.6165  -0.6176
 BCW  H07A  H  HCH3  0   0.245  -5.7511  -2.7449   0.7875
 BCW  H07B  H  HCH3  0   0.227  -6.8498  -1.3761   0.6426

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
 BCW  C13  C12   single  1.533  0.020  1.533
 BCW  C13  C14   single  1.528  0.020  1.528
 BCW  C13  O19   single  1.407  0.020  1.407
 BCW  C13  H13   single  0.970  0.020  1.090
 BCW  C20  C14   single  1.512  0.020  1.512
 BCW  C20  O21   single  1.406  0.020  1.406
 BCW  C20  H20   single  0.970  0.020  1.090
 BCW  C20  H20A  single  0.970  0.020  1.090
 BCW  C26  C23   single  1.532  0.020  1.532
 BCW  C26  C25   single  1.532  0.020  1.532
 BCW  C26  N30   single  1.445  0.020  1.445
 BCW  C26  H26   single  0.970  0.020  1.090
 BCW  C28  O24   single  1.417  0.020  1.417
 BCW  C28  C27   single  1.536  0.020  1.536
 BCW  C28  C45   single  1.515  0.020  1.515
 BCW  C28  H28   single  0.970  0.020  1.090
 BCW  C01  C02   single  1.530  0.020  1.530
 BCW  C01  O06   single  1.422  0.020  1.422
 BCW  C01  C07   single  1.514  0.020  1.514
 BCW  C01  H01   single  0.970  0.020  1.090
 BCW  C02  C03   single  1.521  0.020  1.521
 BCW  C02  O17   single  1.408  0.020  1.408
 BCW  C02  H02   single  0.970  0.020  1.090
 BCW  C03  C04   single  1.526  0.020  1.526
 BCW  C03  O08   single  1.405  0.020  1.405
 BCW  C03  H03   single  0.970  0.020  1.090
 BCW  C04  C05   single  1.537  0.020  1.537
 BCW  C04  O09   single  1.401  0.020  1.401
 BCW  C04  H04   single  0.970  0.020  1.090
 BCW  C05  O06   single  1.398  0.020  1.398
 BCW  C05  O10   single  1.392  0.020  1.392
 BCW  C05  H05   single  0.970  0.020  1.090
 BCW  C07  H07   single  0.970  0.020  1.090
 BCW  C07  H07A  single  0.970  0.020  1.090
 BCW  C07  H07B  single  0.970  0.020  1.090
 BCW  O08  HO08  single  0.850  0.020  0.980
 BCW  O09  HO09  single  0.850  0.020  0.980
 BCW  O10  C11   single  1.408  0.020  1.408
 BCW  C11  C12   single  1.532  0.020  1.532
 BCW  C11  C16   single  1.539  0.020  1.539
 BCW  C11  H11   single  0.970  0.020  1.090
 BCW  C12  O18   single  1.402  0.020  1.402
 BCW  C12  H12   single  0.970  0.020  1.090
 BCW  C14  O15   single  1.409  0.020  1.409
 BCW  C14  H14   single  0.970  0.020  1.090
 BCW  O15  C16   single  1.399  0.020  1.399
 BCW  C16  O22   single  1.382  0.020  1.382
 BCW  C16  H16   single  0.970  0.020  1.090
 BCW  O17  HO17  single  0.850  0.020  0.980
 BCW  O18  HO18  single  0.850  0.020  0.980
 BCW  O19  HO19  single  0.850  0.020  0.980
 BCW  O21  HO21  single  0.850  0.020  0.980
 BCW  O22  C23   single  1.413  0.020  1.413
 BCW  C23  C27   single  1.532  0.020  1.532
 BCW  C23  H23   single  0.970  0.020  1.090
 BCW  O24  C25   single  1.396  0.020  1.396
 BCW  C25  O29   single  1.390  0.020  1.390
 BCW  C25  H25   single  0.970  0.020  1.090
 BCW  C27  O34   single  1.408  0.020  1.408
 BCW  C27  H27   single  0.970  0.020  1.090
 BCW  N30  C31   single  1.341  0.020  1.341
 BCW  N30  HN30  single  0.860  0.020  1.020
 BCW  C31  C32   single  1.504  0.020  1.504
 BCW  C31  O33   double  1.231  0.020  1.231
 BCW  C32  H32   single  0.970  0.020  1.090
 BCW  C32  H32A  single  0.970  0.020  1.090
 BCW  C32  H32B  single  0.970  0.020  1.090
 BCW  O34  C35   single  1.397  0.020  1.397
 BCW  C35  O36   single  1.393  0.020  1.393
 BCW  C35  C40   single  1.534  0.020  1.534
 BCW  C35  H35   single  0.970  0.020  1.090
 BCW  O36  C37   single  1.426  0.020  1.426
 BCW  C37  C38   single  1.528  0.020  1.528
 BCW  C37  C44   single  1.514  0.020  1.514
 BCW  C37  H37   single  0.970  0.020  1.090
 BCW  C38  C39   single  1.521  0.020  1.521
 BCW  C38  O43   single  1.408  0.020  1.408
 BCW  C38  H38   single  0.970  0.020  1.090
 BCW  C39  C40   single  1.525  0.020  1.525
 BCW  C39  O42   single  1.405  0.020  1.405
 BCW  C39  H39   single  0.970  0.020  1.090
 BCW  C40  O41   single  1.408  0.020  1.408
 BCW  C40  H40   single  0.970  0.020  1.090
 BCW  O41  HO41  single  0.850  0.020  0.980
 BCW  O42  HO42  single  0.850  0.020  0.980
 BCW  O43  HO43  single  0.850  0.020  0.980
 BCW  C44  H44   single  0.970  0.020  1.090
 BCW  C44  H44A  single  0.970  0.020  1.090
 BCW  C44  H44B  single  0.970  0.020  1.090
 BCW  C45  O46   single  1.407  0.020  1.407
 BCW  C45  H45   single  0.970  0.020  1.090
 BCW  C45  H45A  single  0.970  0.020  1.090
 BCW  O46  HO46  single  0.850  0.020  0.980
 BCW  O29  H451  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
 BCW  H13   C13  O19   111.05  3.000
 BCW  H13   C13  C14   108.20  3.000
 BCW  O19   C13  C14   112.51  3.000
 BCW  H13   C13  C12   107.89  3.000
 BCW  O19   C13  C12   108.54  3.000
 BCW  C14   C13  C12   108.51  3.000
 BCW  H20A  C20  H20   107.25  3.000
 BCW  H20A  C20  O21   111.52  3.000
 BCW  H20   C20  O21   111.73  3.000
 BCW  H20A  C20  C14   109.41  3.000
 BCW  H20   C20  C14   107.89  3.000
 BCW  O21   C20  C14   108.95  3.000
 BCW  H26   C26  N30   108.29  3.000
 BCW  H26   C26  C25   107.49  3.000
 BCW  N30   C26  C25   109.92  3.000
 BCW  H26   C26  C23   108.36  3.000
 BCW  N30   C26  C23   111.21  3.000
 BCW  C25   C26  C23   111.43  3.000
 BCW  H28   C28  C45   108.07  3.000
 BCW  H28   C28  C27   108.53  3.000
 BCW  C45   C28  C27   113.27  3.000
 BCW  H28   C28  O24   110.69  3.000
 BCW  C45   C28  O24   106.68  3.000
 BCW  C27   C28  O24   109.59  3.000
 BCW  H01   C01  C07   108.25  3.000
 BCW  H01   C01  O06   110.03  3.000
 BCW  C07   C01  O06   107.14  3.000
 BCW  H01   C01  C02   107.29  3.000
 BCW  C07   C01  C02   113.33  3.000
 BCW  O06   C01  C02   110.77  3.000
 BCW  H02   C02  O17   110.87  3.000
 BCW  H02   C02  C03   108.69  3.000
 BCW  O17   C02  C03   108.64  3.000
 BCW  H02   C02  C01   107.46  3.000
 BCW  O17   C02  C01   112.88  3.000
 BCW  C03   C02  C01   108.19  3.000
 BCW  H03   C03  O08   110.41  3.000
 BCW  H03   C03  C04   108.34  3.000
 BCW  O08   C03  C04   111.45  3.000
 BCW  H03   C03  C02   106.86  3.000
 BCW  O08   C03  C02   109.48  3.000
 BCW  C04   C03  C02   110.20  3.000
 BCW  H04   C04  O09   110.98  3.000
 BCW  H04   C04  C05   106.53  3.000
 BCW  O09   C04  C05   112.84  3.000
 BCW  H04   C04  C03   108.09  3.000
 BCW  O09   C04  C03   108.04  3.000
 BCW  C05   C04  C03   110.27  3.000
 BCW  H05   C05  O10   111.20  3.000
 BCW  H05   C05  O06   104.57  3.000
 BCW  O10   C05  O06   112.98  3.000
 BCW  H05   C05  C04   109.68  3.000
 BCW  O10   C05  C04   108.20  3.000
 BCW  O06   C05  C04   110.16  3.000
 BCW  C05   O06  C01   115.29  3.000
 BCW  HO08  O08  C03   107.10  3.000
 BCW  HO09  O09  C04   108.10  3.000
 BCW  C11   O10  C05   119.90  3.000
 BCW  H11   C11  C16   106.82  3.000
 BCW  H11   C11  C12   108.08  3.000
 BCW  C16   C11  C12   109.15  3.000
 BCW  H11   C11  O10   104.01  3.000
 BCW  C16   C11  O10   113.51  3.000
 BCW  C12   C11  O10   114.73  3.000
 BCW  H12   C12  O18   110.99  3.000
 BCW  H12   C12  C11   109.12  3.000
 BCW  O18   C12  C11   108.35  3.000
 BCW  H12   C12  C13   106.41  3.000
 BCW  O18   C12  C13   111.82  3.000
 BCW  C11   C12  C13   110.12  3.000
 BCW  H14   C14  O15   110.34  3.000
 BCW  H14   C14  C20   108.20  3.000
 BCW  O15   C14  C20   108.32  3.000
 BCW  H14   C14  C13   107.49  3.000
 BCW  O15   C14  C13   109.59  3.000
 BCW  C20   C14  C13   112.89  3.000
 BCW  C16   O15  C14   113.35  3.000
 BCW  H16   C16  O22   111.41  3.000
 BCW  H16   C16  O15   108.19  3.000
 BCW  O22   C16  O15   108.61  3.000
 BCW  H16   C16  C11   111.00  3.000
 BCW  O22   C16  C11   107.92  3.000
 BCW  O15   C16  C11   109.68  3.000
 BCW  HO17  O17  C02   108.53  3.000
 BCW  HO18  O18  C12   108.46  3.000
 BCW  HO19  O19  C13   109.05  3.000
 BCW  HO21  O21  C20   107.92  3.000
 BCW  C23   O22  C16   117.50  3.000
 BCW  H23   C23  C27   107.92  3.000
 BCW  H23   C23  O22   110.97  3.000
 BCW  C27   C23  O22   108.11  3.000
 BCW  H23   C23  C26   109.80  3.000
 BCW  C27   C23  C26   110.30  3.000
 BCW  O22   C23  C26   109.71  3.000
 BCW  C25   O24  C28   114.95  3.000
 BCW  H25   C25  O29   111.40  3.000
 BCW  H25   C25  O24   105.19  3.000
 BCW  O29   C25  O24   112.92  3.000
 BCW  H25   C25  C26   109.33  3.000
 BCW  O29   C25  C26   107.92  3.000
 BCW  O24   C25  C26   110.06  3.000
 BCW  H27   C27  O34   111.36  3.000
 BCW  H27   C27  C23   108.26  3.000
 BCW  O34   C27  C23   108.28  3.000
 BCW  H27   C27  C28   109.11  3.000
 BCW  O34   C27  C28   110.17  3.000
 BCW  C23   C27  C28   109.63  3.000
 BCW  H451  O29  C25   109.44  3.000
 BCW  HN30  N30  C31   117.33  3.000
 BCW  HN30  N30  C26   116.49  3.000
 BCW  C31   N30  C26   124.88  3.000
 BCW  O33   C31  C32   121.10  3.000
 BCW  O33   C31  N30   123.10  3.000
 BCW  C32   C31  N30   115.80  3.000
 BCW  H32B  C32  H32A  108.85  3.000
 BCW  H32B  C32  H32   108.34  3.000
 BCW  H32A  C32  H32   107.21  3.000
 BCW  H32B  C32  C31   113.69  3.000
 BCW  H32A  C32  C31   109.50  3.000
 BCW  H32   C32  C31   109.05  3.000
 BCW  C35   O34  C27   117.64  3.000
 BCW  H35   C35  C40   109.46  3.000
 BCW  H35   C35  O36   104.76  3.000
 BCW  C40   C35  O36   110.78  3.000
 BCW  H35   C35  O34   110.93  3.000
 BCW  C40   C35  O34   107.80  3.000
 BCW  O36   C35  O34   113.10  3.000
 BCW  C37   O36  C35   115.70  3.000
 BCW  H37   C37  C44   109.03  3.000
 BCW  H37   C37  C38   106.27  3.000
 BCW  C44   C37  C38   112.94  3.000
 BCW  H37   C37  O36   109.85  3.000
 BCW  C44   C37  O36   107.19  3.000
 BCW  C38   C37  O36   111.55  3.000
 BCW  H38   C38  O43   111.16  3.000
 BCW  H38   C38  C39   108.59  3.000
 BCW  O43   C38  C39   108.49  3.000
 BCW  H38   C38  C37   106.90  3.000
 BCW  O43   C38  C37   113.37  3.000
 BCW  C39   C38  C37   108.20  3.000
 BCW  H39   C39  O42   110.71  3.000
 BCW  H39   C39  C40   108.70  3.000
 BCW  O42   C39  C40   111.80  3.000
 BCW  H39   C39  C38   106.66  3.000
 BCW  O42   C39  C38   109.36  3.000
 BCW  C40   C39  C38   109.47  3.000
 BCW  H40   C40  O41   110.55  3.000
 BCW  H40   C40  C39   108.57  3.000
 BCW  O41   C40  C39   108.66  3.000
 BCW  H40   C40  C35   106.88  3.000
 BCW  O41   C40  C35   111.93  3.000
 BCW  C39   C40  C35   110.19  3.000
 BCW  HO41  O41  C40   108.84  3.000
 BCW  HO42  O42  C39   107.50  3.000
 BCW  HO43  O43  C38   108.59  3.000
 BCW  H44B  C44  H44A  107.62  3.000
 BCW  H44B  C44  H44   107.57  3.000
 BCW  H44A  C44  H44   108.59  3.000
 BCW  H44B  C44  C37   110.78  3.000
 BCW  H44A  C44  C37   109.86  3.000
 BCW  H44   C44  C37   112.27  3.000
 BCW  H45A  C45  H45   107.54  3.000
 BCW  H45A  C45  O46   111.78  3.000
 BCW  H45   C45  O46   111.00  3.000
 BCW  H45A  C45  C28   109.55  3.000
 BCW  H45   C45  C28   108.51  3.000
 BCW  O46   C45  C28   108.41  3.000
 BCW  HO46  O46  C45   107.81  3.000
 BCW  H07B  C07  H07A  107.72  3.000
 BCW  H07B  C07  H07   108.37  3.000
 BCW  H07A  C07  H07   107.69  3.000
 BCW  H07B  C07  C01   112.15  3.000
 BCW  H07A  C07  C01   110.41  3.000
 BCW  H07   C07  C01   110.34  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
 BCW  CONST_01  C32   C31  N30  C26  180.00   0.0  0
 BCW  CONST_02  O33   C31  N30  C26    0.00   0.0  0
 BCW  CONST_03  HN30  N30  C31  C32    0.00   0.0  0
 BCW  Var_01    H32   C32  C31  N30  112.69  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
 BCW  chir_01  C13  C12  C14  O19  positiv
 BCW  chir_02  C26  N30  C23  C25  positiv
 BCW  chir_03  C28  O24  C27  C45  negativ
 BCW  chir_04  C01  C02  O06  C07  negativ
 BCW  chir_05  C02  O17  C01  C03  positiv
 BCW  chir_06  C03  O08  C02  C04  positiv
 BCW  chir_07  C04  O09  C03  C05  negativ
 BCW  chir_08  C05  O06  O10  C04  negativ
 BCW  chir_09  C11  O10  C16  C12  negativ
 BCW  chir_10  C12  O18  C11  C13  positiv
 BCW  chir_11  C14  O15  C13  C20  negativ
 BCW  chir_12  C16  O15  O22  C11  negativ
 BCW  chir_13  C23  O22  C27  C26  negativ
 BCW  chir_14  C25  O29  O24  C26  negativ
 BCW  chir_15  C27  O34  C28  C23  positiv
 BCW  chir_16  C35  O34  O36  C40  positiv
 BCW  chir_17  C37  O36  C44  C38  negativ
 BCW  chir_18  C38  O43  C37  C39  positiv
 BCW  chir_19  C39  O42  C40  C38  negativ
 BCW  chir_20  C40  O41  C39  C35  negativ

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
 BCW  plan-1  C26   0.020
 BCW  plan-1  N30   0.020
 BCW  plan-1  C31   0.020
 BCW  plan-1  C32   0.020
 BCW  plan-1  O33   0.020
 BCW  plan-1  HN30  0.020

