# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:55:52 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
#
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
 MQT  MQT  'methyl 2-O-acetyl-3-O-(4-methylbenzoyl)-beta-D-talopyranoside'  D-saccharide  47  25  .  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_MQT
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
 MQT  C1    C  CH1   0   0.315  -2.8807  -0.2076   0.9241
 MQT  O1    O  O2    0  -0.488  -3.6402  -1.3500   0.9260
 MQT  C2    C  CH1   0  -0.059  -1.4120  -0.5999   0.7962
 MQT  O2    O  O2    0  -0.446  -1.2460  -1.3929  -0.3680
 MQT  C3    C  CH1   0   0.013  -0.5763   0.6659   0.6695
 MQT  O3    O  O2    0  -0.470   0.7571   0.2488   0.4141
 MQT  C4    C  CH1   0  -0.020  -1.0863   1.6317  -0.4010
 MQT  O4    O  OH1   0  -0.658  -0.7992   1.1212  -1.6755
 MQT  C5    C  CH1   0  -0.009  -2.5881   1.8385  -0.1695
 MQT  O5    O  O2    0  -0.492  -3.2674   0.6015  -0.1519
 MQT  C6    C  CH2   0  -0.166  -3.2042   2.7148  -1.2370
 MQT  O6    O  OH1   0  -0.668  -4.5213   3.0350  -0.8598
 MQT  OAA   O  O     0  -0.446   1.6132   2.1187   1.2911
 MQT  CAB   C  C     0   0.610   1.7613   1.0532   0.7427
 MQT  CAC   C  CR6   0  -0.114   3.0773   0.4927   0.3627
 MQT  CAD   C  CR16  0  -0.241   4.2280   1.1949   0.7202
 MQT  CAE   C  CR16  0  -0.280   5.4769   0.7129   0.3748
 MQT  CAF   C  CR6   0   0.104   5.6160  -0.4789  -0.3380
 MQT  CAG   C  CH3   0  -0.723   6.9757  -0.9988  -0.6940
 MQT  CAH   C  CR16  0  -0.287   4.4611  -1.1720  -0.6940
 MQT  CAI   C  CR16  0  -0.248   3.2056  -0.6983  -0.3489
 MQT  CAN   C  C     0   0.566  -0.9518  -2.6870  -0.2514
 MQT  OAO   O  O     0  -0.449  -0.7994  -3.2551   0.7993
 MQT  CAP   C  CH3   0  -0.774  -0.8236  -3.3244  -1.6018
 MQT  CAS   C  CH3   0  -0.409  -4.9957  -1.1563   1.2876
 MQT  H1    H  HCH1  0   0.196  -3.0033   0.3566   1.8694
 MQT  H2    H  HCH1  0   0.284  -1.1017  -1.1455   1.6902
 MQT  H3    H  HCH1  0   0.279  -0.6324   1.1821   1.6339
 MQT  H4    H  HCH1  0   0.254  -0.5979   2.6004  -0.2417
 MQT  HO4   H  HOH1  0   0.459  -0.6065   1.8569  -2.2630
 MQT  H5    H  HCH1  0   0.226  -2.7048   2.3477   0.8021
 MQT  H6    H  HCH2  0   0.207  -2.5804   3.6132  -1.3347
 MQT  H6A   H  HCH2  0   0.205  -3.1747   2.1934  -2.2013
 MQT  HO6   H  HOH1  0   0.457  -4.8955   3.5980  -1.5433
 MQT  HAD   H  HCR6  0   0.261   4.1473   2.1233   1.2702
 MQT  HAE   H  HCR6  0   0.256   6.3601   1.2726   0.6583
 MQT  HAG   H  HCH3  0   0.256   7.4617  -1.4390   0.1790
 MQT  HAGA  H  HCH3  0   0.248   6.9243  -1.7662  -1.4645
 MQT  HAGB  H  HCH3  0   0.250   7.6239  -0.1986  -1.0516
 MQT  HAH   H  HCR6  0   0.257   4.5416  -2.0950  -1.2548
 MQT  HAI   H  HCR6  0   0.258   2.3312  -1.2600  -0.6476
 MQT  HAP   H  HCH3  0   0.271  -0.0413  -2.8327  -2.1814
 MQT  HAPA  H  HCH3  0   0.261  -0.5828  -4.3789  -1.5040
 MQT  HAPB  H  HCH3  0   0.274  -1.7519  -3.2203  -2.1642
 MQT  HAS   H  HCH3  0   0.223  -5.5613  -0.6351   0.5127
 MQT  HASA  H  HCH3  0   0.240  -5.4335  -2.1416   1.4349
 MQT  HASB  H  HCH3  0   0.214  -5.0828  -0.5926   2.2218

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
 MQT  C1   O1    single    1.372  0.020  1.372
 MQT  C1   C2    single    1.526  0.020  1.526
 MQT  C1   O5    single    1.401  0.020  1.401
 MQT  O1   CAS   single    1.416  0.020  1.416
 MQT  C2   O2    single    1.418  0.020  1.418
 MQT  C2   C3    single    1.522  0.020  1.522
 MQT  O2   CAN   single    1.332  0.020  1.332
 MQT  C3   O3    single    1.420  0.020  1.420
 MQT  C3   C4    single    1.529  0.020  1.529
 MQT  O3   CAB   single    1.328  0.020  1.328
 MQT  C4   O4    single    1.403  0.020  1.403
 MQT  C4   C5    single    1.534  0.020  1.534
 MQT  C5   O5    single    1.411  0.020  1.411
 MQT  C5   C6    single    1.512  0.020  1.512
 MQT  C6   O6    single    1.407  0.020  1.407
 MQT  OAA  CAB   double    1.207  0.020  1.207
 MQT  CAB  CAC   single    1.480  0.020  1.480
 MQT  CAC  CAD   aromatic  1.395  0.020  1.395
 MQT  CAC  CAI   aromatic  1.393  0.020  1.393
 MQT  CAD  CAE   aromatic  1.382  0.020  1.382
 MQT  CAE  CAF   aromatic  1.396  0.020  1.396
 MQT  CAF  CAG   single    1.499  0.020  1.499
 MQT  CAF  CAH   aromatic  1.393  0.020  1.393
 MQT  CAH  CAI   aromatic  1.386  0.020  1.386
 MQT  CAN  OAO   double    1.204  0.020  1.204
 MQT  CAN  CAP   single    1.499  0.020  1.499
 MQT  C1   H1    single    0.970  0.020  1.090
 MQT  C2   H2    single    0.970  0.020  1.090
 MQT  C3   H3    single    0.970  0.020  1.090
 MQT  C4   H4    single    0.970  0.020  1.090
 MQT  O4   HO4   single    0.850  0.020  0.980
 MQT  C5   H5    single    0.970  0.020  1.090
 MQT  C6   H6    single    0.970  0.020  1.090
 MQT  C6   H6A   single    0.970  0.020  1.090
 MQT  O6   HO6   single    0.850  0.020  0.980
 MQT  CAD  HAD   single    0.930  0.020  1.080
 MQT  CAE  HAE   single    0.930  0.020  1.080
 MQT  CAG  HAG   single    0.970  0.020  1.090
 MQT  CAG  HAGA  single    0.970  0.020  1.090
 MQT  CAG  HAGB  single    0.970  0.020  1.090
 MQT  CAH  HAH   single    0.930  0.020  1.080
 MQT  CAI  HAI   single    0.930  0.020  1.080
 MQT  CAP  HAP   single    0.970  0.020  1.090
 MQT  CAP  HAPA  single    0.970  0.020  1.090
 MQT  CAP  HAPB  single    0.970  0.020  1.090
 MQT  CAS  HAS   single    0.970  0.020  1.090
 MQT  CAS  HASA  single    0.970  0.020  1.090
 MQT  CAS  HASB  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
 MQT  H1    C1   O5    109.32  3.000
 MQT  H1    C1   C2    108.00  3.000
 MQT  O5    C1   C2    110.48  3.000
 MQT  H1    C1   O1    111.21  3.000
 MQT  O5    C1   O1    109.22  3.000
 MQT  C2    C1   O1    108.60  3.000
 MQT  CAS   O1   C1    114.60  3.000
 MQT  H2    C2   C3    109.12  3.000
 MQT  H2    C2   O2    111.05  3.000
 MQT  C3    C2   O2    109.41  3.000
 MQT  H2    C2   C1    109.47  3.000
 MQT  C3    C2   C1    108.77  3.000
 MQT  O2    C2   C1    108.98  3.000
 MQT  CAN   O2   C2    119.81  3.000
 MQT  H3    C3   C4    107.55  3.000
 MQT  H3    C3   O3    110.17  3.000
 MQT  C4    C3   O3    111.88  3.000
 MQT  H3    C3   C2    106.89  3.000
 MQT  C4    C3   C2    113.60  3.000
 MQT  O3    C3   C2    106.64  3.000
 MQT  CAB   O3   C3    119.18  3.000
 MQT  H4    C4   C5    107.17  3.000
 MQT  H4    C4   O4    111.24  3.000
 MQT  C5    C4   O4    112.75  3.000
 MQT  H4    C4   C3    107.92  3.000
 MQT  C5    C4   C3    107.82  3.000
 MQT  O4    C4   C3    109.75  3.000
 MQT  HO4   O4   C4    108.54  3.000
 MQT  H5    C5   C6    108.13  3.000
 MQT  H5    C5   O5    110.04  3.000
 MQT  C6    C5   O5    108.70  3.000
 MQT  H5    C5   C4    107.39  3.000
 MQT  C6    C5   C4    111.75  3.000
 MQT  O5    C5   C4    110.80  3.000
 MQT  C5    O5   C1    112.52  3.000
 MQT  H6A   C6   H6    107.19  3.000
 MQT  H6A   C6   O6    111.66  3.000
 MQT  H6    C6   O6    111.68  3.000
 MQT  H6A   C6   C5    109.53  3.000
 MQT  H6    C6   C5    107.79  3.000
 MQT  O6    C6   C5    108.90  3.000
 MQT  HO6   O6   C6    107.89  3.000
 MQT  CAC   CAB  OAA   124.05  3.000
 MQT  CAC   CAB  O3    112.30  3.000
 MQT  OAA   CAB  O3    123.65  3.000
 MQT  CAI   CAC  CAD   119.03  3.000
 MQT  CAI   CAC  CAB   122.46  3.000
 MQT  CAD   CAC  CAB   118.50  3.000
 MQT  HAD   CAD  CAE   119.57  3.000
 MQT  HAD   CAD  CAC   120.05  3.000
 MQT  CAE   CAD  CAC   120.38  3.000
 MQT  HAE   CAE  CAF   119.57  3.000
 MQT  HAE   CAE  CAD   119.40  3.000
 MQT  CAF   CAE  CAD   121.03  3.000
 MQT  CAH   CAF  CAG   121.25  3.000
 MQT  CAH   CAF  CAE   118.21  3.000
 MQT  CAG   CAF  CAE   120.54  3.000
 MQT  HAGB  CAG  HAGA  108.26  3.000
 MQT  HAGB  CAG  HAG   107.07  3.000
 MQT  HAGA  CAG  HAG   107.62  3.000
 MQT  HAGB  CAG  CAF   111.27  3.000
 MQT  HAGA  CAG  CAF   111.70  3.000
 MQT  HAG   CAG  CAF   110.72  3.000
 MQT  HAH   CAH  CAI   119.19  3.000
 MQT  HAH   CAH  CAF   119.65  3.000
 MQT  CAI   CAH  CAF   121.16  3.000
 MQT  HAI   CAI  CAH   119.11  3.000
 MQT  HAI   CAI  CAC   120.70  3.000
 MQT  CAH   CAI  CAC   120.19  3.000
 MQT  CAP   CAN  OAO   125.08  3.000
 MQT  CAP   CAN  O2    110.68  3.000
 MQT  OAO   CAN  O2    124.24  3.000
 MQT  HAPB  CAP  HAPA  109.14  3.000
 MQT  HAPB  CAP  HAP   107.07  3.000
 MQT  HAPA  CAP  HAP   109.06  3.000
 MQT  HAPB  CAP  CAN   110.57  3.000
 MQT  HAPA  CAP  CAN   110.53  3.000
 MQT  HAP   CAP  CAN   110.38  3.000
 MQT  HASB  CAS  HASA  108.59  3.000
 MQT  HASB  CAS  HAS   108.58  3.000
 MQT  HASA  CAS  HAS   108.66  3.000
 MQT  HASB  CAS  O1    111.38  3.000
 MQT  HASA  CAS  O1    107.20  3.000
 MQT  HAS   CAS  O1    112.32  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
 MQT  CONST_01  CAF  CAE  CAD  CAC     0.00   0.0  0
 MQT  CONST_02  CAF  CAH  CAI  CAC     0.00   0.0  0
 MQT  CONST_03  CAH  CAI  CAC  CAD     0.00   0.0  0
 MQT  CONST_04  CAH  CAF  CAE  CAD     0.00   0.0  0
 MQT  CONST_05  CAI  CAC  CAD  CAE     0.00   0.0  0
 MQT  CONST_06  CAI  CAH  CAF  CAE     0.00   0.0  0
 MQT  CONST_07  CAE  CAD  CAC  CAB   180.00   0.0  0
 MQT  CONST_08  CAH  CAI  CAC  CAB   180.00   0.0  0
 MQT  CONST_09  CAG  CAF  CAE  CAD   180.00   0.0  0
 MQT  CONST_10  CAI  CAH  CAF  CAG   180.00   0.0  0
 MQT  CONST_11  HAE  CAE  CAD  CAC   180.00   0.0  0
 MQT  CONST_12  HAH  CAH  CAI  CAC   180.00   0.0  0
 MQT  CONST_13  HAI  CAI  CAC  CAD   180.00   0.0  0
 MQT  CONST_14  HAD  CAD  CAE  CAF   180.00   0.0  0
 MQT  Var_01    CAC  CAB  O3   C3   -177.78  30.0  3
 MQT  Var_02    CAD  CAC  CAB  O3   -176.19  30.0  2
 MQT  Var_03    HAG  CAG  CAF  CAE    75.66  30.0  2
 MQT  Var_04    OAO  CAN  O2   C2     -0.65  30.0  3
 MQT  Var_05    HAS  CAS  O1   C1     71.28  30.0  3
 MQT  Var_06    HAP  CAP  CAN  O2     59.20  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
 MQT  chir_01  C1  O1  C2  O5  negativ
 MQT  chir_02  C2  O2  C3  C1  negativ
 MQT  chir_03  C3  O3  C4  C2  negativ
 MQT  chir_04  C4  O4  C3  C5  positiv
 MQT  chir_05  C5  O5  C4  C6  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
 MQT  plan-1  CAB  0.020
 MQT  plan-1  CAC  0.020
 MQT  plan-1  CAD  0.020
 MQT  plan-1  CAE  0.020
 MQT  plan-1  CAF  0.020
 MQT  plan-1  CAG  0.020
 MQT  plan-1  CAH  0.020
 MQT  plan-1  CAI  0.020
 MQT  plan-1  HAD  0.020
 MQT  plan-1  HAE  0.020
 MQT  plan-1  HAH  0.020
 MQT  plan-1  HAI  0.020
 MQT  plan-2  O3   0.020
 MQT  plan-2  OAA  0.020
 MQT  plan-2  CAB  0.020
 MQT  plan-2  CAC  0.020
 MQT  plan-3  O2   0.020
 MQT  plan-3  CAN  0.020
 MQT  plan-3  OAO  0.020
 MQT  plan-3  CAP  0.020

