# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:24:07 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-O-alpha-D-glucopyranosyl-D-fructose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO
#
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
 OTU  OTU  3-O-alpha-D-glucopyranosyl-D-fructose  D-saccharide  45  23  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OTU
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
 OTU  C1    C  CH1   0   0.234   0.4506   0.7649   0.9286
 OTU  O1    O  O2    0  -0.497  -0.3283   0.2867  -0.1237
 OTU  C2    C  CH1   0  -0.018   0.9450   2.1724   0.5895
 OTU  O2    O  OH1   0  -0.662  -0.0906   3.0216   0.1691
 OTU  C3    C  CH1   0  -0.006   2.0036   2.1277  -0.5026
 OTU  O3    O  OH1   0  -0.675   2.5965   3.3900  -0.7030
 OTU  C4    C  CH1   0   0.034   3.1132   1.1612  -0.1017
 OTU  O4    O  OH1   0  -0.673   4.0528   0.9979  -1.1353
 OTU  C5    C  CH1   0  -0.020   2.5066  -0.2059   0.2043
 OTU  O5    O  O2    0  -0.498   1.5210  -0.0806   1.2193
 OTU  C6    C  CH2   0  -0.162   3.5284  -1.2008   0.7106
 OTU  O6    O  OH1   0  -0.660   2.8876  -2.4416   0.8935
 OTU  OAB   O  OH1   0  -0.657  -0.3865  -4.4832  -0.2182
 OTU  OAG   O  OH1   0  -0.653  -2.4828  -0.6780  -1.8161
 OTU  CAK   C  CH2   0  -0.161  -4.6084   0.7243  -0.3382
 OTU  CAO   C  C     0   0.390  -0.4860  -2.1122  -0.3614
 OTU  CAP   C  CH1   0  -0.015  -3.1563   0.6529   0.1055
 OTU  CAS   C  CH1   0  -0.026  -2.5065  -0.6459  -0.4123
 OTU  CAW   C  CH1   0  -0.108  -1.1059  -0.8388   0.1924
 OTU  H1    H  HCH1  0   0.242  -0.1454   0.7973   1.8500
 OTU  H2    H  HCH1  0   0.229   1.4221   2.5549   1.5032
 OTU  HO2   H  HOH1  0   0.458  -0.6367   3.2482   0.9282
 OTU  H3    H  HCH1  0   0.218   1.5478   1.7617  -1.4351
 OTU  HO3   H  HOH1  0   0.456   1.9338   3.9818  -1.0724
 OTU  H4    H  HCH1  0   0.211   3.5952   1.5462   0.8115
 OTU  HO4   H  HOH1  0   0.455   4.4596   1.8530  -1.3078
 OTU  H5    H  HCH1  0   0.236   2.0606  -0.5973  -0.7183
 OTU  H6    H  HCH2  0   0.210   4.3413  -1.2673  -0.0198
 OTU  H6A   H  HCH2  0   0.193   3.9657  -0.8244   1.6468
 OTU  HO6   H  HOH1  0   0.454   3.5539  -3.0804   1.1623
 OTU  HOAC  H  HOH1  0   0.456  -6.0541   2.0058  -0.2483
 OTU  HOAG  H  HOH1  0   0.449  -1.9022   0.0237  -2.1321
 OTU  HAK   H  HCH2  0   0.192  -5.1625  -0.1055   0.1278
 OTU  HAKA  H  HCH2  0   0.208  -4.6611   0.5692  -1.4213
 OTU  HAP   H  HCH1  0   0.240  -2.6104   1.5014  -0.3203
 OTU  HAS   H  HCH1  0   0.252  -3.1247  -1.4975  -0.1010
 OTU  HAW   H  HCH1  0   0.257  -1.2252  -0.9495   1.2779
 OTU  H20   H  HOH1  0   0.463  -0.4621  -5.2320   0.3797
 OTU  HAJ   H  HCH2  0   0.229  -1.7295  -3.3206   0.8772
 OTU  H22   H  HCH2  0   0.246  -0.0522  -3.1803   1.3778
 OTU  OAA   O  O     0  -0.382   0.1159  -2.1407  -1.4034
 OTU  CAJ   C  CH2   0  -0.254  -0.6968  -3.3282   0.4968
 OTU  OAE   O  OH1   0  -0.657  -3.0271   0.7822   1.5015
 OTU  HOAE  H  HOH1  0   0.446  -3.5612   0.1036   1.9296
 OTU  OAC   O  OH1   0  -0.671  -5.1360   1.9750   0.0346

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
 OTU  C1   O5    single  1.395  0.020  1.395
 OTU  C1   C2    single  1.530  0.020  1.530
 OTU  C1   H1    single  0.970  0.020  1.090
 OTU  O1   C1    single  1.394  0.020  1.394
 OTU  C2   O2    single  1.404  0.020  1.404
 OTU  C2   C3    single  1.522  0.020  1.522
 OTU  C2   H2    single  0.970  0.020  1.090
 OTU  O2   HO2   single  0.850  0.020  0.980
 OTU  C3   O3    single  1.409  0.020  1.409
 OTU  C3   H3    single  0.970  0.020  1.090
 OTU  O3   HO3   single  0.850  0.020  0.980
 OTU  C4   C3    single  1.525  0.020  1.525
 OTU  C4   O4    single  1.406  0.020  1.406
 OTU  C4   H4    single  0.970  0.020  1.090
 OTU  O4   HO4   single  0.850  0.020  0.980
 OTU  C5   C4    single  1.527  0.020  1.527
 OTU  C5   H5    single  0.970  0.020  1.090
 OTU  O5   C5    single  1.420  0.020  1.420
 OTU  C6   C5    single  1.513  0.020  1.513
 OTU  C6   O6    single  1.408  0.020  1.408
 OTU  C6   H6    single  0.970  0.020  1.090
 OTU  C6   H6A   single  0.970  0.020  1.090
 OTU  O6   HO6   single  0.850  0.020  0.980
 OTU  OAB  CAJ   single  1.393  0.020  1.393
 OTU  OAC  CAK   single  1.408  0.020  1.408
 OTU  OAC  HOAC  single  0.850  0.020  0.980
 OTU  OAE  HOAE  single  0.850  0.020  0.980
 OTU  OAG  CAS   single  1.404  0.020  1.404
 OTU  OAG  HOAG  single  0.850  0.020  0.980
 OTU  CAJ  CAO   single  1.503  0.020  1.503
 OTU  CAK  CAP   single  1.520  0.020  1.520
 OTU  CAK  HAK   single  0.970  0.020  1.090
 OTU  CAK  HAKA  single  0.970  0.020  1.090
 OTU  CAO  OAA   double  1.204  0.020  1.204
 OTU  CAO  CAW   single  1.521  0.020  1.521
 OTU  CAP  OAE   single  1.408  0.020  1.408
 OTU  CAP  CAS   single  1.542  0.020  1.542
 OTU  CAP  HAP   single  0.970  0.020  1.090
 OTU  CAS  CAW   single  1.538  0.020  1.538
 OTU  CAS  HAS   single  0.970  0.020  1.090
 OTU  CAW  O1    single  1.404  0.020  1.404
 OTU  CAW  HAW   single  0.970  0.020  1.090
 OTU  OAB  H20   single  0.850  0.020  0.980
 OTU  CAJ  HAJ   single  0.970  0.020  1.090
 OTU  CAJ  H22   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
 OTU  H1    C1   O5   105.05  3.000
 OTU  H1    C1   C2   109.53  3.000
 OTU  O5    C1   C2   110.85  3.000
 OTU  H1    C1   O1   109.91  3.000
 OTU  C2    C1   O1   109.20  3.000
 OTU  O5    C1   O1   112.23  3.000
 OTU  CAW   O1   C1   114.49  3.000
 OTU  H2    C2   C3   107.74  3.000
 OTU  H2    C2   O2   111.02  3.000
 OTU  C3    C2   O2   108.43  3.000
 OTU  H2    C2   C1   106.03  3.000
 OTU  C3    C2   C1   110.91  3.000
 OTU  O2    C2   C1   112.61  3.000
 OTU  HO2   O2   C2   108.96  3.000
 OTU  H3    C3   C4   108.26  3.000
 OTU  C4    C3   O3   107.40  3.000
 OTU  H3    C3   O3   110.59  3.000
 OTU  C4    C3   C2   109.64  3.000
 OTU  H3    C3   C2   109.25  3.000
 OTU  O3    C3   C2   111.63  3.000
 OTU  HO3   O3   C3   108.41  3.000
 OTU  H4    C4   C5   108.69  3.000
 OTU  C5    C4   O4   107.99  3.000
 OTU  H4    C4   O4   110.94  3.000
 OTU  C5    C4   C3   109.34  3.000
 OTU  H4    C4   C3   108.34  3.000
 OTU  O4    C4   C3   111.50  3.000
 OTU  HO4   O4   C4   108.11  3.000
 OTU  H5    C5   C6   108.74  3.000
 OTU  C6    C5   O5   106.71  3.000
 OTU  H5    C5   O5   110.51  3.000
 OTU  C6    C5   C4   112.80  3.000
 OTU  O5    C5   C4   109.88  3.000
 OTU  H5    C5   C4   108.21  3.000
 OTU  C5    O5   C1   115.92  3.000
 OTU  H6A   C6   H6   107.07  3.000
 OTU  H6A   C6   O6   111.83  3.000
 OTU  H6    C6   O6   111.77  3.000
 OTU  H6A   C6   C5   109.17  3.000
 OTU  H6    C6   C5   108.54  3.000
 OTU  O6    C6   C5   108.39  3.000
 OTU  HO6   O6   C6   107.84  3.000
 OTU  H20   OAB  CAJ  108.00  3.000
 OTU  HOAG  OAG  CAS  108.73  3.000
 OTU  HAKA  CAK  HAK  106.71  3.000
 OTU  HAKA  CAK  CAP  109.14  3.000
 OTU  HAK   CAK  CAP  108.76  3.000
 OTU  HAKA  CAK  OAC  111.70  3.000
 OTU  HAK   CAK  OAC  111.65  3.000
 OTU  CAP   CAK  OAC  108.81  3.000
 OTU  CAW   CAO  CAJ  114.35  3.000
 OTU  CAW   CAO  OAA  122.61  3.000
 OTU  CAJ   CAO  OAA  123.04  3.000
 OTU  HAP   CAP  CAS  108.18  3.000
 OTU  HAP   CAP  CAK  109.04  3.000
 OTU  CAS   CAP  CAK  110.13  3.000
 OTU  HAP   CAP  OAE  105.58  3.000
 OTU  CAS   CAP  OAE  111.82  3.000
 OTU  CAK   CAP  OAE  111.89  3.000
 OTU  HAS   CAS  CAW  107.71  3.000
 OTU  HAS   CAS  CAP  108.72  3.000
 OTU  CAW   CAS  CAP  110.94  3.000
 OTU  HAS   CAS  OAG  105.98  3.000
 OTU  CAW   CAS  OAG  112.02  3.000
 OTU  CAP   CAS  OAG  111.23  3.000
 OTU  HAW   CAW  CAS  107.61  3.000
 OTU  HAW   CAW  CAO  108.66  3.000
 OTU  CAS   CAW  CAO  109.46  3.000
 OTU  HAW   CAW  O1   111.33  3.000
 OTU  CAS   CAW  O1   108.38  3.000
 OTU  CAO   CAW  O1   111.31  3.000
 OTU  H22   CAJ  HAJ  105.77  3.000
 OTU  H22   CAJ  CAO  105.42  3.000
 OTU  HAJ   CAJ  CAO  108.87  3.000
 OTU  H22   CAJ  OAB  113.04  3.000
 OTU  HAJ   CAJ  OAB  113.09  3.000
 OTU  CAO   CAJ  OAB  110.26  3.000
 OTU  HOAE  OAE  CAP  108.96  3.000
 OTU  HOAC  OAC  CAK  107.97  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
 OTU  Var_01  OAB  CAJ  CAO  OAA  -13.70  30.0  1

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
 OTU  chir_01  C1   O5   C2   O1   negativ
 OTU  chir_02  C2   O2   C1   C3   negativ
 OTU  chir_03  C3   O3   C2   C4   positiv
 OTU  chir_04  C4   O4   C5   C3   positiv
 OTU  chir_05  C5   O5   C4   C6   negativ
 OTU  chir_06  CAP  CAK  OAE  CAS  negativ
 OTU  chir_07  CAS  OAG  CAP  CAW  positiv
 OTU  chir_08  CAW  O1   CAO  CAS  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
 OTU  plan-1  CAO  0.020
 OTU  plan-1  CAW  0.020
 OTU  plan-1  OAA  0.020
 OTU  plan-1  CAJ  0.020

