# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 14:22:02 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)O[C@H]1[C@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
#
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
 MG5  MG5  2,3,4-tri-O-propanoyl-6-O-sulfamoyl-beta-D-glucopyranose  D-saccharide  53  28  .  2019-10-31  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MG5
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
 MG5  O5    O  O2    0  -0.492  16.7212   0.2029  13.1275
 MG5  C1    C  CH1   0   0.284  16.8822   0.0160  11.7362
 MG5  C2    C  CH1   0  -0.034  16.3836   1.2637  11.0076
 MG5  O2    O  O2    0  -0.476  16.7149   1.1356   9.6338
 MG5  C2B   C  C     0   0.598  15.8168   1.4506   8.6908
 MG5  O2C   O  O     0  -0.430  14.6815   1.7651   8.9261
 MG5  C2D   C  CH2   0  -0.579  16.4359   1.3577   7.3236
 MG5  C2E   C  CH3   0  -0.662  15.4975   1.7736   6.2063
 MG5  C3    C  CH1   0  -0.023  17.0896   2.4988  11.5482
 MG5  O3    O  O2    0  -0.476  16.4967   3.6521  10.9732
 MG5  C3B   C  C     0   0.602  17.2363   4.4870  10.2275
 MG5  O3C   O  O     0  -0.430  18.4031   4.3196   9.9946
 MG5  C3D   C  CH2   0  -0.582  16.3993   5.6313   9.7295
 MG5  C3E   C  CH3   0  -0.664  17.2035   6.6959   9.0066
 MG5  C4    C  CH1   0   0.012  16.9383   2.5641  13.0593
 MG5  O4    O  O2    0  -0.475  17.6933   3.6644  13.5378
 MG5  C4B   C  C     0   0.576  17.0609   4.7262  14.0643
 MG5  O4C   O  O     0  -0.425  15.8705   4.7856  14.2153
 MG5  C4D   C  CH2   0  -0.551  18.0360   5.8196  14.3949
 MG5  C4E   C  CH3   0  -0.678  18.5703   6.4945  13.1300
 MG5  C5    C  CH1   0  -0.032  17.4959   1.2614  13.6401
 MG5  C6    C  CH2   0  -0.209  17.5017   1.2076  15.1480
 MG5  O6    O  OC2   0  -0.583  16.1890   1.5420  15.6196
 MG5  S5C   S  S     0   1.583  15.9252   1.5961  17.1926
 MG5  O5D   O  OS    0  -0.627  14.5784   2.1049  17.2799
 MG5  O5E   O  OS    0  -0.649  17.0070   2.2828  17.8606
 MG5  N5F   N  NC2   0  -0.900  16.0552   0.0097  17.5834
 MG5  O1    O  OH1   0  -0.642  16.1127  -1.0468  11.3405
 MG5  H1    H  HCH1  0   0.212  17.9523  -0.1363  11.5158
 MG5  H2    H  HCH1  0   0.281  15.3022   1.3513  11.1509
 MG5  H2D   H  HCH2  0   0.275  17.3391   1.9740   7.3211
 MG5  H2DA  H  HCH2  0   0.278  16.7844   0.3312   7.1771
 MG5  H2E   H  HCH3  0   0.240  16.0036   1.6856   5.2462
 MG5  H2EA  H  HCH3  0   0.232  14.6086   1.1452   6.1708
 MG5  H2EB  H  HCH3  0   0.232  15.1759   2.8086   6.3166
 MG5  H3    H  HCH1  0   0.279  18.1535   2.4471  11.2941
 MG5  H3D   H  HCH2  0   0.281  15.6274   5.2148   9.0748
 MG5  H3DA  H  HCH2  0   0.275  15.8602   6.0586  10.5789
 MG5  H3E   H  HCH3  0   0.240  16.5420   7.4893   8.6620
 MG5  H3EA  H  HCH3  0   0.233  17.9487   7.1465   9.6617
 MG5  H3EB  H  HCH3  0   0.233  17.7190   6.2927   8.1361
 MG5  H4    H  HCH1  0   0.284  15.8847   2.6669  13.3293
 MG5  H4D   H  HCH2  0   0.263  17.5258   6.5485  15.0229
 MG5  H4DA  H  HCH2  0   0.267  18.8665   5.4069  14.9711
 MG5  H4E   H  HCH3  0   0.251  19.2374   7.3106  13.4027
 MG5  H4EA  H  HCH3  0   0.237  19.1298   5.7993  12.5065
 MG5  H4EB  H  HCH3  0   0.239  17.7604   6.9147  12.5325
 MG5  H5    H  HCH1  0   0.265  18.5497   1.1519  13.3364
 MG5  H61   H  HCH2  0   0.277  17.7812   0.2048  15.4791
 MG5  H62   H  HCH2  0   0.269  18.2356   1.9177  15.5312
 MG5  HN5F  H  HNC2  0   0.428  16.3170  -0.1362  18.5522
 MG5  HN5A  H  HNC2  0   0.423  15.2416  -0.5419  17.3311
 MG5  HO1   H  HOH1  0   0.470  16.5796  -1.8712  11.5163

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
 MG5  O5   C1    single  1.413  0.020  1.413
 MG5  O5   C5    single  1.408  0.020  1.408
 MG5  C1   C2    single  1.528  0.020  1.528
 MG5  C1   O1    single  1.370  0.020  1.370
 MG5  C2   O2    single  1.419  0.020  1.419
 MG5  C2   C3    single  1.522  0.020  1.522
 MG5  O2   C2B   single  1.340  0.020  1.340
 MG5  C2B  O2C   double  1.201  0.020  1.201
 MG5  C2B  C2D   single  1.504  0.020  1.504
 MG5  C2D  C2E   single  1.517  0.020  1.517
 MG5  C3   O3    single  1.419  0.020  1.419
 MG5  C3   C4    single  1.520  0.020  1.520
 MG5  O3   C3B   single  1.342  0.020  1.342
 MG5  C3B  O3C   double  1.202  0.020  1.202
 MG5  C3B  C3D   single  1.503  0.020  1.503
 MG5  C3D  C3E   single  1.517  0.020  1.517
 MG5  C4   O4    single  1.418  0.020  1.418
 MG5  C4   C5    single  1.531  0.020  1.531
 MG5  O4   C4B   single  1.343  0.020  1.343
 MG5  C4B  O4C   double  1.201  0.020  1.201
 MG5  C4B  C4D   single  1.502  0.020  1.502
 MG5  C4D  C4E   single  1.530  0.020  1.530
 MG5  C5   C6    single  1.509  0.020  1.509
 MG5  C6   O6    single  1.434  0.020  1.434
 MG5  O6   S5C   single  1.596  0.020  1.596
 MG5  S5C  O5D   deloc   1.442  0.020  1.442
 MG5  S5C  O5E   deloc   1.445  0.020  1.445
 MG5  S5C  N5F   single  1.639  0.020  1.639
 MG5  C1   H1    single  0.970  0.020  1.090
 MG5  C2   H2    single  0.970  0.020  1.090
 MG5  C2D  H2D   single  0.970  0.020  1.090
 MG5  C2D  H2DA  single  0.970  0.020  1.090
 MG5  C2E  H2E   single  0.970  0.020  1.090
 MG5  C2E  H2EA  single  0.970  0.020  1.090
 MG5  C2E  H2EB  single  0.970  0.020  1.090
 MG5  C3   H3    single  0.970  0.020  1.090
 MG5  C3D  H3D   single  0.970  0.020  1.090
 MG5  C3D  H3DA  single  0.970  0.020  1.090
 MG5  C3E  H3E   single  0.970  0.020  1.090
 MG5  C3E  H3EA  single  0.970  0.020  1.090
 MG5  C3E  H3EB  single  0.970  0.020  1.090
 MG5  C4   H4    single  0.970  0.020  1.090
 MG5  C4D  H4D   single  0.970  0.020  1.090
 MG5  C4D  H4DA  single  0.970  0.020  1.090
 MG5  C4E  H4E   single  0.970  0.020  1.090
 MG5  C4E  H4EA  single  0.970  0.020  1.090
 MG5  C4E  H4EB  single  0.970  0.020  1.090
 MG5  C5   H5    single  0.970  0.020  1.090
 MG5  C6   H61   single  0.970  0.020  1.090
 MG5  C6   H62   single  0.970  0.020  1.090
 MG5  N5F  HN5F  single  0.890  0.020  1.040
 MG5  N5F  HN5A  single  0.890  0.020  1.040
 MG5  O1   HO1   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
 MG5  C5    O5   C1    113.27  3.000
 MG5  H1    C1   O1    112.33  3.000
 MG5  H1    C1   C2    109.50  3.000
 MG5  O1    C1   C2    108.19  3.000
 MG5  H1    C1   O5    109.00  3.000
 MG5  O1    C1   O5    108.84  3.000
 MG5  C2    C1   O5    108.92  3.000
 MG5  H2    C2   C3    110.30  3.000
 MG5  H2    C2   O2    111.39  3.000
 MG5  C3    C2   O2    107.99  3.000
 MG5  H2    C2   C1    108.98  3.000
 MG5  C3    C2   C1    109.99  3.000
 MG5  O2    C2   C1    108.16  3.000
 MG5  C2B   O2   C2    120.24  3.000
 MG5  C2D   C2B  O2C   125.68  3.000
 MG5  C2D   C2B  O2    110.45  3.000
 MG5  O2C   C2B  O2    123.87  3.000
 MG5  H2DA  C2D  H2D   105.39  3.000
 MG5  H2DA  C2D  C2E   110.84  3.000
 MG5  H2D   C2D  C2E   110.78  3.000
 MG5  H2DA  C2D  C2B   108.11  3.000
 MG5  H2D   C2D  C2B   107.90  3.000
 MG5  C2E   C2D  C2B   113.45  3.000
 MG5  H2EB  C2E  H2EA  108.09  3.000
 MG5  H2EB  C2E  H2E   107.65  3.000
 MG5  H2EA  C2E  H2E   107.70  3.000
 MG5  H2EB  C2E  C2D   111.62  3.000
 MG5  H2EA  C2E  C2D   111.76  3.000
 MG5  H2E   C2E  C2D   109.85  3.000
 MG5  H3    C3   C4    109.23  3.000
 MG5  H3    C3   O3    110.51  3.000
 MG5  C4    C3   O3    109.05  3.000
 MG5  H3    C3   C2    109.27  3.000
 MG5  C4    C3   C2    109.99  3.000
 MG5  O3    C3   C2    108.78  3.000
 MG5  C3B   O3   C3    120.05  3.000
 MG5  C3D   C3B  O3C   125.64  3.000
 MG5  C3D   C3B  O3    110.54  3.000
 MG5  O3C   C3B  O3    123.81  3.000
 MG5  H3DA  C3D  H3D   105.42  3.000
 MG5  H3DA  C3D  C3E   110.94  3.000
 MG5  H3D   C3D  C3E   110.84  3.000
 MG5  H3DA  C3D  C3B   108.35  3.000
 MG5  H3D   C3D  C3B   107.54  3.000
 MG5  C3E   C3D  C3B   113.39  3.000
 MG5  H3EB  C3E  H3EA  108.05  3.000
 MG5  H3EB  C3E  H3E   107.72  3.000
 MG5  H3EA  C3E  H3E   107.72  3.000
 MG5  H3EB  C3E  C3D   111.83  3.000
 MG5  H3EA  C3E  C3D   111.48  3.000
 MG5  H3E   C3E  C3D   109.88  3.000
 MG5  H4    C4   C5    109.72  3.000
 MG5  H4    C4   O4    110.92  3.000
 MG5  C5    C4   O4    109.78  3.000
 MG5  H4    C4   C3    110.22  3.000
 MG5  C5    C4   C3    107.72  3.000
 MG5  O4    C4   C3    108.41  3.000
 MG5  C4B   O4   C4    119.68  3.000
 MG5  C4D   C4B  O4C   125.43  3.000
 MG5  C4D   C4B  O4    110.86  3.000
 MG5  O4C   C4B  O4    123.69  3.000
 MG5  H4DA  C4D  H4D   107.76  3.000
 MG5  H4DA  C4D  C4E   109.72  3.000
 MG5  H4D   C4D  C4E   110.18  3.000
 MG5  H4DA  C4D  C4B   109.57  3.000
 MG5  H4D   C4D  C4B   108.06  3.000
 MG5  C4E   C4D  C4B   111.46  3.000
 MG5  H4EB  C4E  H4EA  108.30  3.000
 MG5  H4EB  C4E  H4E   107.66  3.000
 MG5  H4EA  C4E  H4E   107.89  3.000
 MG5  H4EB  C4E  C4D   111.32  3.000
 MG5  H4EA  C4E  C4D   111.79  3.000
 MG5  H4E   C4E  C4D   109.73  3.000
 MG5  H5    C5   C6    105.55  3.000
 MG5  H5    C5   C4    109.16  3.000
 MG5  C6    C5   C4    114.26  3.000
 MG5  H5    C5   O5    110.54  3.000
 MG5  C6    C5   O5    109.82  3.000
 MG5  C4    C5   O5    107.52  3.000
 MG5  H62   C6   H61   108.60  3.000
 MG5  H62   C6   O6    110.40  3.000
 MG5  H61   C6   O6    110.40  3.000
 MG5  H62   C6   C5    109.29  3.000
 MG5  H61   C6   C5    109.67  3.000
 MG5  O6    C6   C5    108.46  3.000
 MG5  S5C   O6   C6    118.90  3.000
 MG5  N5F   S5C  O5E   106.88  3.000
 MG5  N5F   S5C  O5D   113.65  3.000
 MG5  O5E   S5C  O5D   120.22  3.000
 MG5  N5F   S5C  O6    100.90  3.000
 MG5  O5E   S5C  O6    110.37  3.000
 MG5  O5D   S5C  O6    103.06  3.000
 MG5  HN5A  N5F  HN5F  111.49  3.000
 MG5  HN5A  N5F  S5C   113.78  3.000
 MG5  HN5F  N5F  S5C   112.80  3.000
 MG5  HO1   O1   C1    109.80  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
 MG5  Var_01  O2C   C2B  O2   C2     -5.06  30.0  3
 MG5  Var_02  O3C   C3B  O3   C3      0.55  30.0  3
 MG5  Var_03  O4C   C4B  O4   C4      3.45  30.0  3
 MG5  Var_04  C2E   C2D  C2B  O2   -176.89  30.0  3
 MG5  Var_05  C3E   C3D  C3B  O3    173.64  30.0  3
 MG5  Var_06  C4E   C4D  C4B  O4     71.91  30.0  3
 MG5  Var_07  O5D   S5C  O6   C6    173.58  30.0  3
 MG5  Var_08  H2E   C2E  C2D  C2B   179.92  30.0  3
 MG5  Var_09  H3E   C3E  C3D  C3B   179.39  30.0  3
 MG5  Var_10  H4E   C4E  C4D  C4B   177.40  30.0  3
 MG5  Var_11  HN5F  N5F  S5C  O6    155.05  30.0  3
 MG5  Var_12  H61   C6   O6   S5C    61.32  30.0  2

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
 MG5  chir_01  C1  O5  C2  O1  positiv
 MG5  chir_02  C2  O2  C3  C1  positiv
 MG5  chir_03  C3  O3  C4  C2  negativ
 MG5  chir_04  C4  O4  C5  C3  positiv
 MG5  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
 MG5  plan-1  O2   0.020
 MG5  plan-1  C2B  0.020
 MG5  plan-1  O2C  0.020
 MG5  plan-1  C2D  0.020
 MG5  plan-2  O3   0.020
 MG5  plan-2  C3B  0.020
 MG5  plan-2  O3C  0.020
 MG5  plan-2  C3D  0.020
 MG5  plan-3  O4   0.020
 MG5  plan-3  C4B  0.020
 MG5  plan-3  O4C  0.020
 MG5  plan-3  C4D  0.020

