# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 02:23:44 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-beta-D-galactopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O)[C@@H]2O)[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
 47N  47N  3-O-(3,6-anhydro-alpha-L-galactopyranosyl)-beta-D-galactopyranose  ligand  42  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47N
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
 47N  OAG   O  OH1   0  -0.668  -2.4004   0.8048   2.1241
 47N  CAB   C  CH1   0  -0.026  -2.5007  -0.2677   1.2254
 47N  CAC   C  CH1   0  -0.062  -3.8289  -0.1313   0.4786
 47N  CAD   C  CH1   0   0.021  -3.8138   1.1455  -0.3456
 47N  OAI   O  OH1   0  -0.666  -5.1000   1.3676  -0.8602
 47N  OAH   O  O2    0  -0.501  -3.9280  -1.1763  -0.4818
 47N  CAF   C  CH2   0  -0.199  -3.3862  -0.7120  -1.7192
 47N  CAE   C  CH1   0  -0.100  -2.8233   0.6706  -1.4137
 47N  OAJ   O  O2    0  -0.497  -1.5270   0.6447  -0.8428
 47N  CAA   C  CH1   0   0.285  -1.3566  -0.2963   0.1992
 47N  O3    O  O2    0  -0.512  -0.1892   0.0112   0.8633
 47N  C3    C  CH1   0   0.007   1.0184  -0.3086   0.2026
 47N  C4    C  CH1   0  -0.008   1.8238   0.9548  -0.0790
 47N  O4    O  OH1   0  -0.671   1.9942   1.6564   1.1290
 47N  C5    C  CH1   0  -0.009   3.1641   0.5454  -0.6966
 47N  C6    C  CH2   0  -0.167   4.0563   1.7379  -0.9606
 47N  O6    O  OH1   0  -0.669   5.1778   1.3153  -1.6987
 47N  O5    O  O2    0  -0.495   3.8490  -0.3450   0.1593
 47N  C1    C  CH1   0   0.259   3.1568  -1.5513   0.3603
 47N  O1    O  OH1   0  -0.661   3.9146  -2.3617   1.1818
 47N  C2    C  CH1   0  -0.001   1.8152  -1.2908   1.0478
 47N  O2    O  OH1   0  -0.664   1.0603  -2.4695   1.1557
 47N  HAG   H  HOH1  0   0.454  -1.5132   0.8021   2.4997
 47N  HAB   H  HCH1  0   0.240  -2.4826  -1.2312   1.7556
 47N  HAC   H  HCH1  0   0.269  -4.6749  -0.1983   1.1679
 47N  HAA   H  HCH1  0   0.207  -1.2974  -1.3083  -0.2287
 47N  HAD   H  HCH1  0   0.251  -3.4356   2.0105   0.2070
 47N  HAI   H  HOH1  0   0.457  -5.0670   2.1389  -1.4352
 47N  HAE   H  HCH1  0   0.275  -2.7717   1.3108  -2.2960
 47N  HAF1  H  HCH2  0   0.243  -2.6281  -1.4079  -2.0887
 47N  HAF2  H  HCH2  0   0.242  -4.1747  -0.6436  -2.4731
 47N  H3    H  HCH1  0   0.245   0.8067  -0.7860  -0.7644
 47N  H4    H  HCH1  0   0.245   1.2755   1.5556  -0.8156
 47N  H2    H  HCH1  0   0.225   2.0145  -0.8468   2.0345
 47N  HA    H  HOH1  0   0.460   2.0337   2.5977   0.9405
 47N  H5    H  HCH1  0   0.220   2.9483   0.0557  -1.6617
 47N  H61C  H  HCH2  0   0.205   3.4669   2.4846  -1.5092
 47N  H62C  H  HCH2  0   0.203   4.3499   2.1938  -0.0071
 47N  H6    H  HOH1  0   0.457   5.7584   2.0725  -1.8155
 47N  H1    H  HCH1  0   0.187   2.9674  -2.0319  -0.6165
 47N  HB    H  HOH1  0   0.467   4.5862  -2.8127   0.6595
 47N  HC    H  HOH1  0   0.453   1.5212  -3.0728   1.7474

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
 47N  OAG  CAB   single  1.403  0.020  1.403
 47N  CAB  CAC   single  1.530  0.020  1.530
 47N  CAB  CAA   single  1.537  0.020  1.537
 47N  CAC  CAD   single  1.520  0.020  1.520
 47N  CAC  OAH   single  1.423  0.020  1.423
 47N  CAD  OAI   single  1.403  0.020  1.403
 47N  CAD  CAE   single  1.532  0.020  1.532
 47N  OAH  CAF   single  1.428  0.020  1.428
 47N  CAF  CAE   single  1.524  0.020  1.524
 47N  CAE  OAJ   single  1.417  0.020  1.417
 47N  OAJ  CAA   single  1.414  0.020  1.414
 47N  CAA  O3    single  1.378  0.020  1.378
 47N  O3   C3    single  1.413  0.020  1.413
 47N  C3   C4    single  1.525  0.020  1.525
 47N  C3   C2    single  1.521  0.020  1.521
 47N  C4   O4    single  1.407  0.020  1.407
 47N  C4   C5    single  1.532  0.020  1.532
 47N  C5   C6    single  1.513  0.020  1.513
 47N  C5   O5    single  1.412  0.020  1.412
 47N  C6   O6    single  1.407  0.020  1.407
 47N  O5   C1    single  1.405  0.020  1.405
 47N  C1   O1    single  1.381  0.020  1.381
 47N  C1   C2    single  1.530  0.020  1.530
 47N  C2   O2    single  1.404  0.020  1.404
 47N  OAG  HAG   single  0.850  0.020  0.980
 47N  CAB  HAB   single  0.970  0.020  1.090
 47N  CAC  HAC   single  0.970  0.020  1.090
 47N  CAA  HAA   single  0.970  0.020  1.090
 47N  CAD  HAD   single  0.970  0.020  1.090
 47N  OAI  HAI   single  0.850  0.020  0.980
 47N  CAE  HAE   single  0.970  0.020  1.090
 47N  CAF  HAF1  single  0.970  0.020  1.090
 47N  CAF  HAF2  single  0.970  0.020  1.090
 47N  C3   H3    single  0.970  0.020  1.090
 47N  C4   H4    single  0.970  0.020  1.090
 47N  C2   H2    single  0.970  0.020  1.090
 47N  O4   HA    single  0.850  0.020  0.980
 47N  C5   H5    single  0.970  0.020  1.090
 47N  C6   H61C  single  0.970  0.020  1.090
 47N  C6   H62C  single  0.970  0.020  1.090
 47N  O6   H6    single  0.850  0.020  0.980
 47N  C1   H1    single  0.970  0.020  1.090
 47N  O1   HB    single  0.850  0.020  0.980
 47N  O2   HC    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
 47N  HAG   OAG  CAB   108.27  3.000
 47N  HAB   CAB  CAA   107.05  3.000
 47N  HAB   CAB  CAC   109.13  3.000
 47N  CAA   CAB  CAC   108.78  3.000
 47N  HAB   CAB  OAG   111.08  3.000
 47N  CAA   CAB  OAG   112.88  3.000
 47N  CAC   CAB  OAG   107.86  3.000
 47N  HAC   CAC  OAH   109.07  3.000
 47N  HAC   CAC  CAD   113.64  3.000
 47N  OAH   CAC  CAD   104.58  3.000
 47N  HAC   CAC  CAB   111.01  3.000
 47N  OAH   CAC  CAB   108.94  3.000
 47N  CAD   CAC  CAB   109.33  3.000
 47N  HAD   CAD  CAE   111.95  3.000
 47N  HAD   CAD  OAI   112.15  3.000
 47N  CAE   CAD  OAI   112.71  3.000
 47N  HAD   CAD  CAC   113.19  3.000
 47N  CAE   CAD  CAC    97.13  3.000
 47N  OAI   CAD  CAC   108.83  3.000
 47N  HAI   OAI  CAD   108.33  3.000
 47N  CAF   OAH  CAC   108.64  3.000
 47N  HAF2  CAF  HAF1  107.88  3.000
 47N  HAF2  CAF  CAE   110.36  3.000
 47N  HAF1  CAF  CAE   112.90  3.000
 47N  HAF2  CAF  OAH   110.14  3.000
 47N  HAF1  CAF  OAH   110.42  3.000
 47N  CAE   CAF  OAH   105.15  3.000
 47N  HAE   CAE  OAJ   107.06  3.000
 47N  HAE   CAE  CAF   112.81  3.000
 47N  OAJ   CAE  CAF   113.72  3.000
 47N  HAE   CAE  CAD   114.35  3.000
 47N  OAJ   CAE  CAD   108.44  3.000
 47N  CAF   CAE  CAD   100.49  3.000
 47N  CAA   OAJ  CAE   114.79  3.000
 47N  HAA   CAA  O3    110.31  3.000
 47N  HAA   CAA  OAJ   109.38  3.000
 47N  O3    CAA  OAJ   107.98  3.000
 47N  HAA   CAA  CAB   108.47  3.000
 47N  O3    CAA  CAB   107.74  3.000
 47N  OAJ   CAA  CAB   112.94  3.000
 47N  C3    O3   CAA   116.63  3.000
 47N  H3    C3   C2    108.02  3.000
 47N  H3    C3   C4    107.41  3.000
 47N  C2    C3   C4    111.16  3.000
 47N  H3    C3   O3    110.18  3.000
 47N  C2    C3   O3    109.51  3.000
 47N  C4    C3   O3    110.50  3.000
 47N  H4    C4   C5    108.24  3.000
 47N  H4    C4   O4    111.33  3.000
 47N  C5    C4   O4    111.93  3.000
 47N  H4    C4   C3    108.29  3.000
 47N  C5    C4   C3    108.38  3.000
 47N  O4    C4   C3    108.58  3.000
 47N  HA    O4   C4    108.96  3.000
 47N  H5    C5   O5    110.19  3.000
 47N  H5    C5   C6    108.21  3.000
 47N  O5    C5   C6    108.47  3.000
 47N  H5    C5   C4    107.47  3.000
 47N  O5    C5   C4    110.40  3.000
 47N  C6    C5   C4    112.08  3.000
 47N  H62C  C6   H61C  107.18  3.000
 47N  H62C  C6   O6    111.55  3.000
 47N  H61C  C6   O6    111.70  3.000
 47N  H62C  C6   C5    109.50  3.000
 47N  H61C  C6   C5    107.85  3.000
 47N  O6    C6   C5    108.95  3.000
 47N  H6    O6   C6    107.97  3.000
 47N  C1    O5   C5    112.89  3.000
 47N  H1    C1   C2    108.72  3.000
 47N  H1    C1   O1    111.39  3.000
 47N  C2    C1   O1    108.29  3.000
 47N  H1    C1   O5    109.36  3.000
 47N  C2    C1   O5    110.49  3.000
 47N  O1    C1   O5    108.58  3.000
 47N  HB    O1   C1    109.57  3.000
 47N  H2    C2   O2    111.55  3.000
 47N  H2    C2   C1    108.23  3.000
 47N  O2    C2   C1    111.29  3.000
 47N  H2    C2   C3    109.43  3.000
 47N  O2    C2   C3    107.65  3.000
 47N  C1    C2   C3    108.63  3.000
 47N  HC    O2   C2    108.42  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
 47N  Var_01  CAE  CAF  OAH  CAC  5.04  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
 47N  chir_01  CAB  OAG  CAC  CAA  negativ
 47N  chir_02  CAC  OAH  CAD  CAB  positiv
 47N  chir_03  CAD  OAI  CAC  CAE  negativ
 47N  chir_04  CAE  OAJ  CAD  CAF  positiv
 47N  chir_05  CAA  OAJ  O3   CAB  negativ
 47N  chir_06  C3   O3   C2   C4   positiv
 47N  chir_07  C4   O4   C5   C3   negativ
 47N  chir_08  C5   O5   C4   C6   negativ
 47N  chir_09  C1   O1   O5   C2   positiv
 47N  chir_10  C2   O2   C1   C3   negativ

