# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 06:38:50 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2OC(=O)c4ccccc4)[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
 AGW  AGW  "[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-[oxidanyl-[(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-phosphoryl]oxy-oxolan-3-yl] benzoate"  ligand  79  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AGW
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
 AGW  CBH  C  CT    0   0.516  -14.4786  -27.6170  24.6407
 AGW  CAO  C  CH2   0  -0.219  -15.2792  -28.8791  24.9636
 AGW  OAD  O  OH1   0  -0.659  -16.2131  -28.5708  25.9637
 AGW  CBD  C  CH1   0  -0.047  -15.3546  -26.5793  23.8900
 AGW  OAR  O  O2    0  -0.509  -13.4524  -27.9641  23.7497
 AGW  CBC  C  CH1   0   0.009  -13.7366  -27.6230  22.4047
 AGW  CAN  C  CH2   0  -0.176  -12.5712  -26.8790  21.7919
 AGW  OAC  O  OH1   0  -0.654  -12.3648  -25.6613  22.4601
 AGW  CBG  C  CH1   0  -0.049  -15.0673  -26.8514  22.4162
 AGW  OAU  O  O2    0  -0.592  -16.1142  -27.6728  21.8965
 AGW  P1   P  P     0   1.471  -16.6709  -27.5175  20.4029
 AGW  OAL  O  O     0  -0.681  -17.6215  -28.5951  20.0864
 AGW  OBA  O  O2    0  -0.608  -15.3632  -27.3922  19.5065
 AGW  CBO  C  CH1   0  -0.014  -15.1124  -28.1812  18.3428
 AGW  CBM  C  CH1   0  -0.023  -13.9228  -29.0848  18.6155
 AGW  O14  O  OH1   0  -0.659  -14.3096  -30.0128  19.6008
 AGW  CBL  C  CH1   0  -0.004  -13.4800  -29.7787  17.3229
 AGW  O10  O  OH1   0  -0.662  -14.4337  -30.7134  16.8864
 AGW  CBN  C  CH2   0  -0.222  -13.2939  -28.7346  16.2380
 AGW  OAX  O  O2    0  -0.482  -14.4654  -27.9715  16.0502
 AGW  C8   C  CH1   0   0.288  -14.8129  -27.2274  17.1891
 AGW  OAH  O  OH1   0  -0.651  -15.9521  -26.5041  16.9222
 AGW  O2   O  OH1   0  -0.660  -14.3640  -26.2462  28.2120
 AGW  C2   C  CH1   0  -0.022  -13.1791  -26.9654  28.0397
 AGW  C3   C  CH1   0  -0.021  -11.9374  -26.0533  28.1625
 AGW  O3   O  OH1   0  -0.672  -12.2066  -24.9845  29.0495
 AGW  C4   C  CH1   0  -0.028  -11.5817  -25.4662  26.8060
 AGW  O4   O  OH1   0  -0.662  -10.5315  -24.5390  26.8853
 AGW  C5   C  CH1   0   0.001  -11.1855  -26.6194  25.8624
 AGW  C6   C  CH2   0  -0.181   -9.7024  -26.9757  25.8740
 AGW  O6   O  OH1   0  -0.667   -9.0192  -26.1147  24.9949
 AGW  O5   O  O2    0  -0.506  -11.8543  -27.8242  26.2331
 AGW  C1   C  CH1   0   0.255  -13.1689  -27.6941  26.6732
 AGW  O1   O  O2    0  -0.511  -13.9684  -26.9898  25.7678
 AGW  O11  O  O     0  -0.430  -16.4813  -24.9158  25.7266
 AGW  O12  O  O2    0  -0.473  -14.9069  -25.2703  24.1724
 AGW  C11  C  CR6   0  -0.110  -14.6621  -23.3932  25.5327
 AGW  C12  C  CR16  0  -0.255  -15.0775  -22.6162  26.6126
 AGW  C13  C  CR16  0  -0.241  -14.3346  -21.5140  27.0044
 AGW  C14  C  CR16  0  -0.241  -13.1736  -21.1784  26.3188
 AGW  C15  C  CR16  0  -0.243  -12.7588  -21.9469  25.2389
 AGW  C16  C  CR16  0  -0.272  -13.4977  -23.0513  24.8446
 AGW  H1   H  HCH2  0   0.232  -15.7617  -29.2223  24.0393
 AGW  H2   H  HCH2  0   0.229  -14.5925  -29.6810  25.2651
 AGW  H3   H  HOH1  0   0.461  -16.7807  -29.3356  26.0947
 AGW  H4   H  HCH1  0   0.293  -16.4151  -26.6887  24.1214
 AGW  H5   H  HCH1  0   0.256  -13.8648  -28.5396  21.8188
 AGW  H6   H  HCH2  0   0.213  -12.7989  -26.7303  20.7286
 AGW  H7   H  HCH2  0   0.220  -11.6858  -27.5252  21.8402
 AGW  H8   H  HOH1  0   0.461  -11.5802  -25.2418  22.0947
 AGW  H9   H  HCH1  0   0.296  -15.0049  -25.9081  21.8685
 AGW  H10  H  HOH1  0   0.499  -18.0013  -25.8368  20.8063
 AGW  H11  H  HCH1  0   0.264  -15.9908  -28.7833  18.0875
 AGW  H12  H  HCH1  0   0.242  -13.0871  -28.4618  18.9647
 AGW  H13  H  HOH1  0   0.464  -13.5184  -30.3852  20.0048
 AGW  H14  H  HCH1  0   0.229  -12.5038  -30.2536  17.5052
 AGW  H15  H  HOH1  0   0.447  -14.6578  -31.2782  17.6346
 AGW  H16  H  HCH2  0   0.258  -13.0625  -29.2098  15.2839
 AGW  H17  H  HCH2  0   0.221  -12.4410  -28.0940  16.5028
 AGW  H18  H  HCH1  0   0.196  -13.9685  -26.5726  17.4708
 AGW  H19  H  HOH1  0   0.466  -15.7208  -25.7040  16.4381
 AGW  H20  H  HOH1  0   0.444  -14.1542  -25.5177  28.8114
 AGW  H21  H  HCH1  0   0.220  -13.0902  -27.7491  28.8063
 AGW  H22  H  HCH1  0   0.242  -11.0926  -26.6454  28.5325
 AGW  H23  H  HOH1  0   0.466  -11.9401  -25.2364  29.9393
 AGW  H24  H  HCH1  0   0.239  -12.4778  -24.9746  26.4045
 AGW  H25  H  HOH1  0   0.445  -10.7994  -23.8584  27.5123
 AGW  H26  H  HCH1  0   0.243  -11.4556  -26.3567  24.8344
 AGW  H27  H  HCH2  0   0.199   -9.3004  -26.9317  26.8942
 AGW  H28  H  HCH2  0   0.206   -9.6164  -28.0196  25.5452
 AGW  H29  H  HOH1  0   0.452   -8.0833  -26.3278  25.0390
 AGW  H30  H  HCH1  0   0.255  -13.5254  -28.7190  26.8054
 AGW  H31  H  HCR6  0   0.262  -15.9782  -22.8785  27.1514
 AGW  H32  H  HCR6  0   0.263  -14.6596  -20.9186  27.8472
 AGW  H33  H  HCR6  0   0.265  -12.5923  -20.3195  26.6282
 AGW  H34  H  HCR6  0   0.263  -11.8553  -21.6874  24.7032
 AGW  H35  H  HCR6  0   0.277  -13.1552  -23.6466  24.0100
 AGW  C    C  C     0   0.612  -15.4569  -24.5954  25.1807
 AGW  O15  O  OH1   0  -0.733  -17.2019  -26.0153  20.2903

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
 AGW  CBN  OAX  single    1.411  0.020  1.411
 AGW  CBN  CBL  single    1.517  0.020  1.517
 AGW  OAX  C8   single    1.404  0.020  1.404
 AGW  C8   OAH  single    1.376  0.020  1.376
 AGW  C8   CBO  single    1.527  0.020  1.527
 AGW  CBL  O10  single    1.405  0.020  1.405
 AGW  CBL  CBM  single    1.532  0.020  1.532
 AGW  CBM  CBO  single    1.519  0.020  1.519
 AGW  CBM  O14  single    1.408  0.020  1.408
 AGW  CBO  OBA  single    1.428  0.020  1.428
 AGW  OBA  P1   single    1.590  0.020  1.590
 AGW  P1   OAL  double    1.471  0.020  1.471
 AGW  P1   O15  single    1.597  0.020  1.597
 AGW  P1   OAU  single    1.601  0.020  1.601
 AGW  CAN  OAC  single    1.404  0.020  1.404
 AGW  CAN  CBC  single    1.512  0.020  1.512
 AGW  OAU  CBG  single    1.429  0.020  1.429
 AGW  CBG  CBC  single    1.538  0.020  1.538
 AGW  CBG  CBD  single    1.526  0.020  1.526
 AGW  CBC  OAR  single    1.416  0.020  1.416
 AGW  CBD  O12  single    1.412  0.020  1.412
 AGW  CBD  CBH  single    1.552  0.020  1.552
 AGW  OAR  CBH  single    1.403  0.020  1.403
 AGW  O12  C    single    1.332  0.020  1.332
 AGW  CBH  CAO  single    1.529  0.020  1.529
 AGW  CBH  O1   single    1.387  0.020  1.387
 AGW  C16  C15  aromatic  1.386  0.020  1.386
 AGW  C16  C11  aromatic  1.395  0.020  1.395
 AGW  CAO  OAD  single    1.403  0.020  1.403
 AGW  C15  C14  aromatic  1.389  0.020  1.389
 AGW  C    C11  single    1.483  0.020  1.483
 AGW  C    O11  double    1.204  0.020  1.204
 AGW  C11  C12  aromatic  1.394  0.020  1.394
 AGW  C14  C13  aromatic  1.389  0.020  1.389
 AGW  O1   C1   single    1.398  0.020  1.398
 AGW  C12  C13  aromatic  1.386  0.020  1.386
 AGW  O5   C1   single    1.392  0.020  1.392
 AGW  O5   C5   single    1.427  0.020  1.427
 AGW  C1   C2   single    1.549  0.020  1.549
 AGW  C5   C6   single    1.525  0.020  1.525
 AGW  C5   C4   single    1.542  0.020  1.542
 AGW  O6   C6   single    1.407  0.020  1.407
 AGW  C4   O4   single    1.403  0.020  1.403
 AGW  C4   C3   single    1.520  0.020  1.520
 AGW  C2   O2   single    1.397  0.020  1.397
 AGW  C2   C3   single    1.546  0.020  1.546
 AGW  C3   O3   single    1.415  0.020  1.415
 AGW  CAO  H1   single    0.970  0.020  1.090
 AGW  CAO  H2   single    0.970  0.020  1.090
 AGW  OAD  H3   single    0.850  0.020  0.980
 AGW  CBD  H4   single    0.970  0.020  1.090
 AGW  CBC  H5   single    0.970  0.020  1.090
 AGW  CAN  H6   single    0.970  0.020  1.090
 AGW  CAN  H7   single    0.970  0.020  1.090
 AGW  OAC  H8   single    0.850  0.020  0.980
 AGW  CBG  H9   single    0.970  0.020  1.090
 AGW  O15  H10  single    0.850  0.020  0.980
 AGW  CBO  H11  single    0.970  0.020  1.090
 AGW  CBM  H12  single    0.970  0.020  1.090
 AGW  O14  H13  single    0.850  0.020  0.980
 AGW  CBL  H14  single    0.970  0.020  1.090
 AGW  O10  H15  single    0.850  0.020  0.980
 AGW  CBN  H16  single    0.970  0.020  1.090
 AGW  CBN  H17  single    0.970  0.020  1.090
 AGW  C8   H18  single    0.970  0.020  1.090
 AGW  OAH  H19  single    0.850  0.020  0.980
 AGW  O2   H20  single    0.850  0.020  0.980
 AGW  C2   H21  single    0.970  0.020  1.090
 AGW  C3   H22  single    0.970  0.020  1.090
 AGW  O3   H23  single    0.850  0.020  0.980
 AGW  C4   H24  single    0.970  0.020  1.090
 AGW  O4   H25  single    0.850  0.020  0.980
 AGW  C5   H26  single    0.970  0.020  1.090
 AGW  C6   H27  single    0.970  0.020  1.090
 AGW  C6   H28  single    0.970  0.020  1.090
 AGW  O6   H29  single    0.850  0.020  0.980
 AGW  C1   H30  single    0.970  0.020  1.090
 AGW  C12  H31  single    0.930  0.020  1.080
 AGW  C13  H32  single    0.930  0.020  1.080
 AGW  C14  H33  single    0.930  0.020  1.080
 AGW  C15  H34  single    0.930  0.020  1.080
 AGW  C16  H35  single    0.930  0.020  1.080

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
 AGW  O1   CBH  OAR  111.03  3.000
 AGW  O1   CBH  CBD  107.36  3.000
 AGW  OAR  CBH  CBD  105.73  3.000
 AGW  O1   CBH  CAO  113.22  3.000
 AGW  OAR  CBH  CAO  108.24  3.000
 AGW  CBD  CBH  CAO  111.02  3.000
 AGW  H2   CAO  H1   106.13  3.000
 AGW  H2   CAO  OAD  112.41  3.000
 AGW  H1   CAO  OAD  112.11  3.000
 AGW  H2   CAO  CBH  109.48  3.000
 AGW  H1   CAO  CBH  108.08  3.000
 AGW  OAD  CAO  CBH  108.52  3.000
 AGW  H3   OAD  CAO  108.39  3.000
 AGW  H4   CBD  O12  111.02  3.000
 AGW  H4   CBD  CBG  111.72  3.000
 AGW  O12  CBD  CBG  107.39  3.000
 AGW  H4   CBD  CBH  112.28  3.000
 AGW  O12  CBD  CBH  110.13  3.000
 AGW  CBG  CBD  CBH  103.99  3.000
 AGW  CBC  OAR  CBH  113.38  3.000
 AGW  H5   CBC  CBG  108.82  3.000
 AGW  H5   CBC  CAN  106.56  3.000
 AGW  CBG  CBC  CAN  115.02  3.000
 AGW  H5   CBC  OAR  109.26  3.000
 AGW  CBG  CBC  OAR  106.69  3.000
 AGW  CAN  CBC  OAR  110.40  3.000
 AGW  H7   CAN  H6   106.85  3.000
 AGW  H7   CAN  OAC  111.78  3.000
 AGW  H6   CAN  OAC  111.97  3.000
 AGW  H7   CAN  CBC  108.32  3.000
 AGW  H6   CAN  CBC  107.42  3.000
 AGW  OAC  CAN  CBC  110.31  3.000
 AGW  H8   OAC  CAN  108.50  3.000
 AGW  H9   CBG  OAU  110.85  3.000
 AGW  H9   CBG  CBC  112.33  3.000
 AGW  OAU  CBG  CBC  110.05  3.000
 AGW  H9   CBG  CBD  109.94  3.000
 AGW  CBC  CBG  CBD  105.04  3.000
 AGW  OAU  CBG  CBD  108.42  3.000
 AGW  P1   OAU  CBG  122.57  3.000
 AGW  OBA  P1   OAL  117.89  3.000
 AGW  OAL  P1   O15  117.31  3.000
 AGW  OBA  P1   O15   99.18  3.000
 AGW  O15  P1   OAU  105.81  3.000
 AGW  OAL  P1   OAU  110.74  3.000
 AGW  OBA  P1   OAU  104.33  3.000
 AGW  CBO  OBA  P1   124.06  3.000
 AGW  H11  CBO  C8   108.95  3.000
 AGW  H11  CBO  CBM  110.07  3.000
 AGW  C8   CBO  CBM  110.72  3.000
 AGW  H11  CBO  OBA  110.66  3.000
 AGW  CBM  CBO  OBA  108.66  3.000
 AGW  C8   CBO  OBA  107.76  3.000
 AGW  H12  CBM  CBL  107.75  3.000
 AGW  H12  CBM  O14  111.11  3.000
 AGW  CBL  CBM  O14  111.80  3.000
 AGW  H12  CBM  CBO  108.38  3.000
 AGW  O14  CBM  CBO  107.62  3.000
 AGW  CBL  CBM  CBO  110.14  3.000
 AGW  H13  O14  CBM  108.83  3.000
 AGW  H14  CBL  CBN  107.85  3.000
 AGW  H14  CBL  O10  111.49  3.000
 AGW  CBN  CBL  O10  108.60  3.000
 AGW  H14  CBL  CBM  108.18  3.000
 AGW  O10  CBL  CBM  111.54  3.000
 AGW  CBN  CBL  CBM  109.09  3.000
 AGW  H15  O10  CBL  107.85  3.000
 AGW  H17  CBN  H16  107.46  3.000
 AGW  H17  CBN  OAX  111.17  3.000
 AGW  H16  CBN  OAX  107.18  3.000
 AGW  H17  CBN  CBL  108.91  3.000
 AGW  H16  CBN  CBL  110.59  3.000
 AGW  OAX  CBN  CBL  111.44  3.000
 AGW  C8   OAX  CBN  112.59  3.000
 AGW  H18  C8   OAH  111.76  3.000
 AGW  H18  C8   OAX  109.37  3.000
 AGW  OAH  C8   OAX  109.04  3.000
 AGW  H18  C8   CBO  109.12  3.000
 AGW  OAH  C8   CBO  108.22  3.000
 AGW  OAX  C8   CBO  109.30  3.000
 AGW  H19  OAH  C8   109.60  3.000
 AGW  H20  O2   C2   106.29  3.000
 AGW  H21  C2   C1   106.21  3.000
 AGW  H21  C2   C3   107.47  3.000
 AGW  C1   C2   C3   110.03  3.000
 AGW  H21  C2   O2   110.46  3.000
 AGW  C3   C2   O2   111.58  3.000
 AGW  C1   C2   O2   110.90  3.000
 AGW  H22  C3   C4   109.24  3.000
 AGW  H22  C3   O3   110.07  3.000
 AGW  C4   C3   O3   108.19  3.000
 AGW  H22  C3   C2   109.10  3.000
 AGW  O3   C3   C2   110.05  3.000
 AGW  C4   C3   C2   110.18  3.000
 AGW  H23  O3   C3   109.22  3.000
 AGW  H24  C4   C5   108.71  3.000
 AGW  H24  C4   O4   109.62  3.000
 AGW  C5   C4   O4   109.66  3.000
 AGW  H24  C4   C3   107.95  3.000
 AGW  O4   C4   C3   112.32  3.000
 AGW  C5   C4   C3   108.50  3.000
 AGW  H25  O4   C4   107.19  3.000
 AGW  H26  C5   O5   109.32  3.000
 AGW  H26  C5   C6   107.64  3.000
 AGW  O5   C5   C6   104.86  3.000
 AGW  H26  C5   C4   109.38  3.000
 AGW  C6   C5   C4   114.83  3.000
 AGW  O5   C5   C4   110.62  3.000
 AGW  H28  C6   H27  106.72  3.000
 AGW  H28  C6   O6   110.89  3.000
 AGW  H27  C6   O6   112.23  3.000
 AGW  H28  C6   C5   107.22  3.000
 AGW  H27  C6   C5   110.72  3.000
 AGW  O6   C6   C5   108.93  3.000
 AGW  H29  O6   C6   107.97  3.000
 AGW  C1   O5   C5   116.47  3.000
 AGW  H30  C1   O1   111.36  3.000
 AGW  H30  C1   O5   104.99  3.000
 AGW  O1   C1   O5   112.47  3.000
 AGW  H30  C1   C2   109.41  3.000
 AGW  O5   C1   C2   109.21  3.000
 AGW  O1   C1   C2   109.30  3.000
 AGW  C1   O1   CBH  120.58  3.000
 AGW  C    O12  CBD  119.35  3.000
 AGW  C16  C11  C12  119.62  3.000
 AGW  C12  C11  C    118.42  3.000
 AGW  C16  C11  C    121.92  3.000
 AGW  H31  C12  C13  119.89  3.000
 AGW  H31  C12  C11  119.92  3.000
 AGW  C13  C12  C11  120.18  3.000
 AGW  H32  C13  C14  120.16  3.000
 AGW  H32  C13  C12  119.80  3.000
 AGW  C14  C13  C12  120.04  3.000
 AGW  H33  C14  C15  120.07  3.000
 AGW  H33  C14  C13  119.96  3.000
 AGW  C15  C14  C13  119.97  3.000
 AGW  H34  C15  C16  119.70  3.000
 AGW  H34  C15  C14  120.11  3.000
 AGW  C16  C15  C14  120.19  3.000
 AGW  H35  C16  C15  119.31  3.000
 AGW  H35  C16  C11  120.69  3.000
 AGW  C15  C16  C11  120.00  3.000
 AGW  C11  C    O12  111.65  3.000
 AGW  C11  C    O11  124.32  3.000
 AGW  O12  C    O11  124.02  3.000
 AGW  H10  O15  P1   114.23  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
 AGW  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 AGW  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 AGW  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 AGW  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 AGW  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 AGW  CONST_06  C16  C11  C12  C13     0.00   0.0  0
 AGW  CONST_07  C15  C16  C11  C     180.00   0.0  0
 AGW  CONST_08  C13  C12  C11  C     180.00   0.0  0
 AGW  CONST_09  H34  C15  C16  C11   180.00   0.0  0
 AGW  CONST_10  H32  C13  C12  C11   180.00   0.0  0
 AGW  CONST_11  H35  C16  C11  C12   180.00   0.0  0
 AGW  CONST_12  H33  C14  C13  C12   180.00   0.0  0
 AGW  CONST_13  H34  C15  C14  C13   180.00   0.0  0
 AGW  CONST_14  H35  C16  C15  C14   180.00   0.0  0
 AGW  CONST_15  H31  C12  C13  C14   180.00   0.0  0
 AGW  CONST_16  H32  C13  C14  C15   180.00   0.0  0
 AGW  CONST_17  H33  C14  C15  C16   180.00   0.0  0
 AGW  CONST_18  H31  C12  C11  C16   180.00   0.0  0
 AGW  Var_01    C8   OAX  CBN  CBL    63.29  30.0  1
 AGW  Var_02    H16  CBN  OAX  C8   -175.57  30.0  1
 AGW  Var_03    H17  CBN  OAX  C8    -58.41  30.0  1
 AGW  Var_04    C11  C    O12  CBD   166.50  30.0  3
 AGW  Var_05    C16  C11  C    O11  -178.41  30.0  2
 AGW  Var_06    C12  C11  C    O11     3.75  30.0  2
 AGW  Var_07    C16  C11  C    O12     0.77  30.0  2
 AGW  Var_08    C12  C11  C    O12  -177.07  30.0  2
 AGW  Var_09    O11  C    O12  CBD   -14.31  30.0  3
 AGW  Var_10    OBA  P1   OAU  CBG    45.13  30.0  2
 AGW  Var_11    OAL  P1   OAU  CBG   172.93  30.0  2
 AGW  Var_12    O15  P1   OAU  CBG   -58.96  30.0  2
 AGW  Var_13    CBO  OBA  P1   OAU   129.14  30.0  2
 AGW  Var_14    CBO  OBA  P1   O15  -121.82  30.0  2
 AGW  Var_15    CBO  OBA  P1   OAL     5.86  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
 AGW  chir_01  CBH  OAR  CBD  O1   positiv
 AGW  chir_02  CBD  O12  CBG  CBH  negativ
 AGW  chir_03  CBC  OAR  CBG  CAN  negativ
 AGW  chir_04  CBG  OAU  CBD  CBC  negativ
 AGW  chir_06  CBO  C8   CBM  OBA  negativ
 AGW  chir_07  CBM  O14  CBO  CBL  positiv
 AGW  chir_08  CBL  O10  CBM  CBN  positiv
 AGW  chir_09  C8   OAX  OAH  CBO  negativ
 AGW  chir_10  C2   C1   O2   C3   positiv
 AGW  chir_11  C3   O3   C2   C4   negativ
 AGW  chir_12  C4   O4   C5   C3   negativ
 AGW  chir_13  C5   O5   C4   C6   negativ
 AGW  chir_14  C1   O1   O5   C2   negativ
 AGW  chir_15  P1   OAL  O15  OAU  both

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
 AGW  plan-1  O11  0.020
 AGW  plan-1  O12  0.020
 AGW  plan-1  C11  0.020
 AGW  plan-1  C    0.020
 AGW  plan-2  C11  0.020
 AGW  plan-2  C12  0.020
 AGW  plan-2  C13  0.020
 AGW  plan-2  C14  0.020
 AGW  plan-2  C15  0.020
 AGW  plan-2  C16  0.020
 AGW  plan-2  H31  0.020
 AGW  plan-2  H32  0.020
 AGW  plan-2  H33  0.020
 AGW  plan-2  H34  0.020
 AGW  plan-2  H35  0.020
 AGW  plan-2  C    0.020

