# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:11:44 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: quinolin-8-yl beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](Oc2cccc3cccnc23)[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
 BS7  BS7  'quinolin-8-yl beta-D-galactopyranoside'  D-saccharide  39  22  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BS7
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
 BS7  C10   C  CH1   0   0.003   3.0947  -1.2374   0.5451
 BS7  C20   C  CR16  0  -0.084  -3.9246  -2.0397  -0.7983
 BS7  C21   C  CR16  0  -0.322  -5.1352  -1.4228  -0.4217
 BS7  C22   C  CR16  0  -0.187  -5.0875  -0.1722   0.1241
 BS7  C01   C  CR16  0  -0.247  -2.4699   2.3067   0.9999
 BS7  C02   C  CR16  0  -0.329  -3.7101   1.7516   0.8625
 BS7  C03   C  CR66  0   0.082  -3.8384   0.4649   0.2936
 BS7  C04   C  CR66  0   0.110  -2.6872  -0.2459  -0.1255
 BS7  C05   C  CR6   0   0.333  -1.4107   0.3692   0.0292
 BS7  C06   C  CR16  0  -0.370  -1.3110   1.6233   0.5771
 BS7  O07   O  O2    0  -0.485  -0.3599  -0.3655  -0.3997
 BS7  C08   C  CH1   0   0.269   0.8877  -0.1722   0.1860
 BS7  C09   C  CH1   0  -0.021   1.6924  -1.4535  -0.0132
 BS7  C11   C  CH1   0   0.003   3.7298   0.0085  -0.0731
 BS7  C12   C  CH1   0  -0.021   2.7808   1.1864   0.1112
 BS7  O13   O  O2    0  -0.490   1.5145   0.8978  -0.4519
 BS7  C14   C  CH2   0  -0.156   3.2934   2.4675  -0.5086
 BS7  O15   O  OH1   0  -0.667   2.4536   3.5208  -0.0995
 BS7  O16   O  OH1   0  -0.669   3.9837  -0.1607  -1.4446
 BS7  O17   O  OH1   0  -0.672   3.9399  -2.3290   0.2826
 BS7  O18   O  OH1   0  -0.667   1.1163  -2.5368   0.6721
 BS7  N19   N  N     0  -0.409  -2.7502  -1.4848  -0.6601
 BS7  H101  H  HCH1  0   0.217   3.0085  -1.0617   1.6294
 BS7  H211  H  HCR6  0   0.273  -6.0725  -1.9413  -0.5680
 BS7  H221  H  HCR6  0   0.274  -5.9924   0.3389   0.4287
 BS7  H011  H  HCR6  0   0.266  -2.3590   3.2925   1.4318
 BS7  H021  H  HCR6  0   0.261  -4.5981   2.2830   1.1810
 BS7  H061  H  HCR6  0   0.289  -0.3538   2.1183   0.6724
 BS7  H081  H  HCH1  0   0.209   0.7716   0.0343   1.2654
 BS7  H091  H  HCH1  0   0.232   1.7631  -1.6508  -1.0919
 BS7  H111  H  HCH1  0   0.237   4.6544   0.2356   0.4788
 BS7  H121  H  HCH1  0   0.234   2.6780   1.3501   1.1960
 BS7  H141  H  HCH2  0   0.203   4.3278   2.6148  -0.1706
 BS7  H142  H  HCH2  0   0.212   3.3196   2.3679  -1.5991
 BS7  H151  H  HOH1  0   0.457   2.6966   4.3065  -0.5969
 BS7  H161  H  HOH1  0   0.453   4.4950  -0.9698  -1.5536
 BS7  H171  H  HOH1  0   0.457   3.4884  -3.1375   0.5481
 BS7  H181  H  HOH1  0   0.458   0.3246  -2.8138   0.1994
 BS7  H201  H  HCR6  0   0.264  -3.9461  -3.0345  -1.2314

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
 BS7  C14  O15   single    1.408  0.020  1.408
 BS7  C14  C12   single    1.513  0.020  1.513
 BS7  C11  C12   single    1.524  0.020  1.524
 BS7  C11  O16   single    1.405  0.020  1.405
 BS7  C11  C10   single    1.529  0.020  1.529
 BS7  C12  O13   single    1.416  0.020  1.416
 BS7  O17  C10   single    1.405  0.020  1.405
 BS7  C10  C09   single    1.525  0.020  1.525
 BS7  O13  C08   single    1.395  0.020  1.395
 BS7  C09  C08   single    1.526  0.020  1.526
 BS7  C09  O18   single    1.405  0.020  1.405
 BS7  C08  O07   single    1.392  0.020  1.392
 BS7  C06  C01   aromatic  1.410  0.020  1.410
 BS7  C06  C05   aromatic  1.372  0.020  1.372
 BS7  O07  C05   single    1.352  0.020  1.352
 BS7  C01  C02   aromatic  1.366  0.020  1.366
 BS7  C05  C04   aromatic  1.425  0.020  1.425
 BS7  C02  C03   aromatic  1.413  0.020  1.413
 BS7  C04  C03   aromatic  1.416  0.020  1.416
 BS7  C04  N19   aromatic  1.351  0.020  1.351
 BS7  C03  C22   aromatic  1.412  0.020  1.412
 BS7  N19  C20   aromatic  1.306  0.020  1.306
 BS7  C22  C21   aromatic  1.365  0.020  1.365
 BS7  C20  C21   aromatic  1.410  0.020  1.410
 BS7  C10  H101  single    0.970  0.020  1.090
 BS7  C20  H201  single    0.930  0.020  1.080
 BS7  C21  H211  single    0.930  0.020  1.080
 BS7  C22  H221  single    0.930  0.020  1.080
 BS7  C01  H011  single    0.930  0.020  1.080
 BS7  C02  H021  single    0.930  0.020  1.080
 BS7  C06  H061  single    0.930  0.020  1.080
 BS7  C08  H081  single    0.970  0.020  1.090
 BS7  C09  H091  single    0.970  0.020  1.090
 BS7  C11  H111  single    0.970  0.020  1.090
 BS7  C12  H121  single    0.970  0.020  1.090
 BS7  C14  H141  single    0.970  0.020  1.090
 BS7  C14  H142  single    0.970  0.020  1.090
 BS7  O15  H151  single    0.850  0.020  0.980
 BS7  O16  H161  single    0.850  0.020  0.980
 BS7  O17  H171  single    0.850  0.020  0.980
 BS7  O18  H181  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
 BS7  H101  C10  O17   110.78  3.000
 BS7  H101  C10  C11   107.49  3.000
 BS7  O17   C10  C11   107.91  3.000
 BS7  H101  C10  C09   108.12  3.000
 BS7  O17   C10  C09   112.00  3.000
 BS7  C11   C10  C09   110.46  3.000
 BS7  H201  C20  N19   116.71  3.000
 BS7  H201  C20  C21   119.39  3.000
 BS7  N19   C20  C21   123.90  3.000
 BS7  H211  C21  C22   121.58  3.000
 BS7  H211  C21  C20   119.89  3.000
 BS7  C22   C21  C20   118.53  3.000
 BS7  H221  C22  C03   119.49  3.000
 BS7  H221  C22  C21   121.04  3.000
 BS7  C03   C22  C21   119.47  3.000
 BS7  H011  C01  C06   118.49  3.000
 BS7  H011  C01  C02   120.24  3.000
 BS7  C06   C01  C02   121.27  3.000
 BS7  H021  C02  C03   119.40  3.000
 BS7  H021  C02  C01   121.04  3.000
 BS7  C03   C02  C01   119.55  3.000
 BS7  C04   C03  C02   120.16  3.000
 BS7  C04   C03  C22   117.19  3.000
 BS7  C02   C03  C22   122.65  3.000
 BS7  N19   C04  C05   118.72  3.000
 BS7  N19   C04  C03   122.65  3.000
 BS7  C05   C04  C03   118.64  3.000
 BS7  O07   C05  C06   124.53  3.000
 BS7  O07   C05  C04   115.28  3.000
 BS7  C06   C05  C04   120.18  3.000
 BS7  H061  C06  C05   121.17  3.000
 BS7  H061  C06  C01   118.62  3.000
 BS7  C05   C06  C01   120.19  3.000
 BS7  C08   O07  C05   119.19  3.000
 BS7  H081  C08  O13   110.53  3.000
 BS7  H081  C08  C09   109.87  3.000
 BS7  O13   C08  C09   110.34  3.000
 BS7  H081  C08  O07   110.04  3.000
 BS7  C09   C08  O07   107.52  3.000
 BS7  O13   C08  O07   108.48  3.000
 BS7  H091  C09  O18   111.51  3.000
 BS7  H091  C09  C08   108.23  3.000
 BS7  O18   C09  C08   111.56  3.000
 BS7  H091  C09  C10   109.01  3.000
 BS7  O18   C09  C10   107.92  3.000
 BS7  C08   C09  C10   108.55  3.000
 BS7  H111  C11  O16   111.25  3.000
 BS7  H111  C11  C12   107.64  3.000
 BS7  O16   C11  C12   108.88  3.000
 BS7  H111  C11  C10   108.33  3.000
 BS7  O16   C11  C10   111.82  3.000
 BS7  C12   C11  C10   108.80  3.000
 BS7  H121  C12  C14   108.01  3.000
 BS7  H121  C12  O13   109.78  3.000
 BS7  C14   C12  O13   108.23  3.000
 BS7  H121  C12  C11   106.98  3.000
 BS7  O13   C12  C11   110.57  3.000
 BS7  C14   C12  C11   113.21  3.000
 BS7  C12   O13  C08   112.12  3.000
 BS7  H142  C14  H141  107.22  3.000
 BS7  H142  C14  O15   111.81  3.000
 BS7  H141  C14  O15   111.84  3.000
 BS7  H142  C14  C12   109.81  3.000
 BS7  H141  C14  C12   107.86  3.000
 BS7  O15   C14  C12   108.21  3.000
 BS7  H151  O15  C14   108.09  3.000
 BS7  H161  O16  C11   107.91  3.000
 BS7  H171  O17  C10   108.57  3.000
 BS7  H181  O18  C09   108.63  3.000
 BS7  C04   N19  C20   118.26  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
 BS7  CONST_01  C05   C04  N19  C20  180.00  0.0  0
 BS7  CONST_02  C03   C04  N19  C20    0.00  0.0  0
 BS7  CONST_03  C03   C22  C21  C20    0.00  0.0  0
 BS7  CONST_04  C02   C03  C22  C21  180.00  0.0  0
 BS7  CONST_05  C04   C03  C22  C21    0.00  0.0  0
 BS7  CONST_06  C04   N19  C20  C21    0.00  0.0  0
 BS7  CONST_07  C01   C02  C03  C22  180.00  0.0  0
 BS7  CONST_08  C05   C04  C03  C22  180.00  0.0  0
 BS7  CONST_09  N19   C04  C03  C22    0.00  0.0  0
 BS7  CONST_10  N19   C20  C21  C22    0.00  0.0  0
 BS7  CONST_11  C04   C05  C06  C01    0.00  0.0  0
 BS7  CONST_12  C04   C03  C02  C01    0.00  0.0  0
 BS7  CONST_13  C05   C06  C01  C02    0.00  0.0  0
 BS7  CONST_14  C05   C04  C03  C02    0.00  0.0  0
 BS7  CONST_15  N19   C04  C03  C02  180.00  0.0  0
 BS7  CONST_16  C06   C01  C02  C03    0.00  0.0  0
 BS7  CONST_17  C06   C05  C04  C03    0.00  0.0  0
 BS7  CONST_18  N19   C04  C05  C06  180.00  0.0  0
 BS7  CONST_19  O07   C05  C06  C01  180.00  0.0  0
 BS7  CONST_20  O07   C05  C04  C03  180.00  0.0  0
 BS7  CONST_21  N19   C04  C05  O07    0.00  0.0  0
 BS7  CONST_22  H221  C22  C21  C20  180.00  0.0  0
 BS7  CONST_23  H021  C02  C03  C22    0.00  0.0  0
 BS7  CONST_24  H201  C20  C21  C22  180.00  0.0  0
 BS7  CONST_25  H061  C06  C01  C02  180.00  0.0  0
 BS7  CONST_26  H011  C01  C02  C03  180.00  0.0  0
 BS7  CONST_27  H211  C21  C22  C03  180.00  0.0  0

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
 BS7  chir_01  C10  C11  O17  C09  positiv
 BS7  chir_02  C08  O07  O13  C09  positiv
 BS7  chir_03  C09  O18  C08  C10  negativ
 BS7  chir_04  C11  O16  C10  C12  positiv
 BS7  chir_05  C12  O13  C11  C14  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
 BS7  plan-1  C20   0.020
 BS7  plan-1  C21   0.020
 BS7  plan-1  C22   0.020
 BS7  plan-1  C01   0.020
 BS7  plan-1  C02   0.020
 BS7  plan-1  C03   0.020
 BS7  plan-1  C04   0.020
 BS7  plan-1  C05   0.020
 BS7  plan-1  C06   0.020
 BS7  plan-1  O07   0.020
 BS7  plan-1  N19   0.020
 BS7  plan-1  H211  0.020
 BS7  plan-1  H221  0.020
 BS7  plan-1  H011  0.020
 BS7  plan-1  H021  0.020
 BS7  plan-1  H061  0.020
 BS7  plan-1  H201  0.020

