# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 21:45:46 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1)OCC
#
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
 KGQ  KGQ  'diethyl ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonate'  ligand  98  49  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KGQ
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
 KGQ  N     N  NH1    0  -0.655  -0.8188   3.4103  -1.3550
 KGQ  C     C  CR15   0  -0.437   3.1828   4.7474  -1.4157
 KGQ  O     O  O2     0  -0.478   0.1064   9.3434  -3.1520
 KGQ  C6    C  CH1    0  -0.137  -2.0841   3.8838  -0.8506
 KGQ  C8    C  CH2    0  -0.557  -2.8413   4.6716  -1.9278
 KGQ  C9    C  CR6    0   0.149  -2.0969   5.9174  -2.3145
 KGQ  C11   C  CR16   0  -0.283  -2.1341   7.0499  -1.4997
 KGQ  C13   C  CR16   0  -0.325  -1.3991   8.1798  -1.8018
 KGQ  C14   C  CR6    0   0.369  -0.5973   8.2026  -2.9422
 KGQ  C15   C  CH2    0  -0.515   1.0006   9.3878  -4.2355
 KGQ  P     P  P      0   1.413   1.9086  10.9619  -4.0724
 KGQ  O3    O  O2     0  -0.595   3.0810  10.8419  -5.1523
 KGQ  C18   C  CH2    0  -0.181   2.8424  11.0517  -6.5590
 KGQ  C19   C  CH3    0  -0.682   4.1671  11.2866  -7.2397
 KGQ  O2    O  O      0  -0.689   1.0531  12.1651  -4.1508
 KGQ  O1    O  O2     0  -0.575   2.7017  10.8880  -2.6929
 KGQ  C16   C  CH2    0  -0.182   3.5399   9.7850  -2.3101
 KGQ  C17   C  CH3    0  -0.680   4.1640  10.0970  -0.9732
 KGQ  C12   C  CR16   0  -0.363  -0.5588   7.0947  -3.7783
 KGQ  C10   C  CR16   0  -0.299  -1.3036   5.9655  -3.4507
 KGQ  C7    C  CH1    0   0.086  -2.9152   2.7512  -0.2253
 KGQ  O8    O  OH1    0  -0.648  -2.2233   2.1636   0.8474
 KGQ  C20   C  CH2    0  -0.346  -3.2303   1.6479  -1.2241
 KGQ  N1    N  N      0  -0.552  -4.1891   0.6579  -0.7328
 KGQ  C21   C  CH2    0  -0.299  -3.7473  -0.7387  -0.7819
 KGQ  C22   C  CH1    0  -0.237  -2.8108  -1.0993   0.3676
 KGQ  C30   C  CH3    0  -0.647  -3.5109  -0.9641   1.7120
 KGQ  C29   C  CH3    0  -0.656  -2.2882  -2.5153   0.1482
 KGQ  S     S  S     -1   1.359  -5.7802   0.9671  -1.0412
 KGQ  O10   O  OS     0  -0.653  -5.9913   2.3874  -0.8005
 KGQ  O9    O  OS     0  -0.651  -6.5641  -0.0055  -0.2971
 KGQ  C23   C  CR6    0  -0.213  -6.0387   0.6818  -2.7636
 KGQ  C28   C  CR16   0  -0.225  -5.9891   1.7411  -3.6582
 KGQ  C27   C  CR16   0  -0.375  -6.1480   1.5156  -5.0167
 KGQ  C26   C  CR6    0   0.405  -6.3599   0.2194  -5.4858
 KGQ  O5    O  O2     0  -0.459  -6.5267  -0.0969  -6.7735
 KGQ  C31   C  CH3    0  -0.443  -6.4924   0.9369  -7.7428
 KGQ  C25   C  CR16   0  -0.331  -6.4146  -0.8440  -4.5764
 KGQ  C24   C  CR16   0  -0.223  -6.2575  -0.6153  -3.2270
 KGQ  C4    C  C      0   0.766   0.3579   3.6587  -0.7575
 KGQ  O7    O  O      0  -0.508   0.5274   4.3212   0.2434
 KGQ  O6    O  O2     0  -0.498   1.3565   3.0648  -1.4328
 KGQ  C5    C  CR15   0   0.028   2.6805   3.3566  -1.0271
 KGQ  C3    C  CH2    0  -0.209   3.6410   2.4502  -1.7887
 KGQ  O4    O  O      0  -0.494   4.8852   3.1109  -1.6654
 KGQ  C32   C  CR15   0   0.336   4.6797   4.4952  -1.6860
 KGQ  O11   O  O2     0  -0.500   4.9673   5.0196  -2.9559
 KGQ  C2    C  CH2    0  -0.175   3.9137   5.8724  -3.3674
 KGQ  C1    C  CH2    0  -0.485   2.6600   5.2726  -2.7538
 KGQ  HN    H  HNH1   0   0.399  -0.8077   2.8807  -2.2134
 KGQ  H     H  HCR5   0   0.288   3.0380   5.4772  -0.6198
 KGQ  H6    H  HCH1   0   0.277  -1.8631   4.5829  -0.0411
 KGQ  H81   H  HCH2   0   0.253  -3.0064   4.0529  -2.8137
 KGQ  H82   H  HCH2   0   0.263  -3.8307   4.9232  -1.5369
 KGQ  H11   H  HCR6   0   0.251  -2.7500   7.0497  -0.6075
 KGQ  H13   H  HCR6   0   0.264  -1.4363   9.0487  -1.1565
 KGQ  H151  H  HCH2   0   0.253   1.6984   8.5417  -4.2347
 KGQ  H152  H  HCH2   0   0.289   0.4832   9.3725  -5.2029
 KGQ  H181  H  HCH2   0   0.239   2.3472  10.1702  -6.9728
 KGQ  H182  H  HCH2   0   0.238   2.1799  11.9080  -6.6973
 KGQ  H191  H  HCH3   0   0.240   3.9997  11.4325  -8.3066
 KGQ  H192  H  HCH3   0   0.238   4.6607  12.1773  -6.8513
 KGQ  H193  H  HCH3   0   0.238   4.8349  10.4341  -7.1184
 KGQ  H161  H  HCH2   0   0.217   2.9345   8.8769  -2.2387
 KGQ  H162  H  HCH2   0   0.243   4.3110   9.6241  -3.0662
 KGQ  H171  H  HCH3   0   0.240   4.7954   9.2619  -0.6704
 KGQ  H172  H  HCH3   0   0.242   4.7889  10.9880  -1.0253
 KGQ  H173  H  HCH3   0   0.241   3.4060  10.2425  -0.2041
 KGQ  H12   H  HCR6   0   0.282   0.0392   7.0786  -4.6799
 KGQ  H10   H  HCR6   0   0.250  -1.2600   5.1078  -4.1108
 KGQ  H7    H  HCH1   0   0.231  -3.8533   3.2032   0.1135
 KGQ  HO8   H  HOH1   0   0.452  -2.2102   2.7849   1.5817
 KGQ  H201  H  HCH2   0   0.273  -2.3116   1.1063  -1.4580
 KGQ  H202  H  HCH2   0   0.265  -3.5629   2.0771  -2.1750
 KGQ  H211  H  HCH2   0   0.247  -3.2612  -0.9322  -1.7452
 KGQ  H212  H  HCH2   0   0.255  -4.6153  -1.3976  -0.7327
 KGQ  H22   H  HCH1   0   0.233  -1.9578  -0.4139   0.3535
 KGQ  H301  H  HCH3   0   0.207  -4.3619  -1.6462   1.7811
 KGQ  H302  H  HCH3   0   0.221  -2.8281  -1.2014   2.5294
 KGQ  H303  H  HCH3   0   0.235  -3.8743   0.0503   1.8670
 KGQ  H291  H  HCH3   0   0.216  -3.1041  -3.2417   0.1549
 KGQ  H292  H  HCH3   0   0.232  -1.5876  -2.7990   0.9344
 KGQ  H293  H  HCH3   0   0.227  -1.7673  -2.6077  -0.8068
 KGQ  H28   H  HCR6   0   0.285  -5.8432   2.7553  -3.3122
 KGQ  H27   H  HCR6   0   0.295  -6.1107   2.3614  -5.6882
 KGQ  H311  H  HCH3   0   0.236  -7.2808   1.6743  -7.5756
 KGQ  H312  H  HCH3   0   0.266  -6.6533   0.4596  -8.7054
 KGQ  H313  H  HCH3   0   0.236  -5.5260   1.4458  -7.7576
 KGQ  H25   H  HCR6   0   0.279  -6.5914  -1.8479  -4.9400
 KGQ  H24   H  HCR6   0   0.284  -6.3162  -1.4498  -2.5411
 KGQ  H5    H  HCR5   0   0.270   2.7935   3.1987   0.0483
 KGQ  H31   H  HCH2   0   0.254   3.7315   1.4533  -1.3572
 KGQ  H32A  H  HCH2   0   0.222   3.3312   2.3431  -2.8361
 KGQ  H32   H  HCR5   0   0.227   5.3518   4.9361  -0.9431
 KGQ  H21   H  HCH2   0   0.246   3.8929   5.9052  -4.4572
 KGQ  H22A  H  HCH2   0   0.198   4.0835   6.8944  -3.0038
 KGQ  H11A  H  HCH2   0   0.259   1.8533   5.9962  -2.6398
 KGQ  H12A  H  HCH2   0   0.252   2.2862   4.4658  -3.3871

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
 KGQ  N    C6    single    1.442  0.020  1.442
 KGQ  N    C4    single    1.343  0.020  1.343
 KGQ  N    HN    single    0.860  0.020  1.020
 KGQ  C    C1    single    1.530  0.020  1.530
 KGQ  C    C5    single    1.529  0.020  1.529
 KGQ  C    C32   single    1.542  0.020  1.542
 KGQ  C    H     single    0.970  0.020  1.090
 KGQ  O    C15   single    1.405  0.020  1.405
 KGQ  O    C14   single    1.357  0.020  1.357
 KGQ  C6   C8    single    1.534  0.020  1.534
 KGQ  C6   C7    single    1.538  0.020  1.538
 KGQ  C6   H6    single    0.970  0.020  1.090
 KGQ  C8   C9    single    1.502  0.020  1.502
 KGQ  C8   H81   single    0.970  0.020  1.090
 KGQ  C8   H82   single    0.970  0.020  1.090
 KGQ  C9   C11   aromatic  1.396  0.020  1.396
 KGQ  C9   C10   aromatic  1.387  0.020  1.387
 KGQ  C11  C13   aromatic  1.381  0.020  1.381
 KGQ  C11  H11   single    0.930  0.020  1.080
 KGQ  C13  C14   aromatic  1.394  0.020  1.394
 KGQ  C13  H13   single    0.930  0.020  1.080
 KGQ  C14  C12   aromatic  1.388  0.020  1.388
 KGQ  C15  P     single    1.825  0.020  1.825
 KGQ  C15  H151  single    0.970  0.020  1.090
 KGQ  C15  H152  single    0.970  0.020  1.090
 KGQ  P    O1    single    1.593  0.020  1.593
 KGQ  P    O3    single    1.599  0.020  1.599
 KGQ  P    O2    double    1.478  0.020  1.478
 KGQ  O3   C18   single    1.442  0.020  1.442
 KGQ  C18  C19   single    1.508  0.020  1.508
 KGQ  C18  H181  single    0.970  0.020  1.090
 KGQ  C18  H182  single    0.970  0.020  1.090
 KGQ  C19  H191  single    0.970  0.020  1.090
 KGQ  C19  H192  single    0.970  0.020  1.090
 KGQ  C19  H193  single    0.970  0.020  1.090
 KGQ  O1   C16   single    1.437  0.020  1.437
 KGQ  C16  C17   single    1.508  0.020  1.508
 KGQ  C16  H161  single    0.970  0.020  1.090
 KGQ  C16  H162  single    0.970  0.020  1.090
 KGQ  C17  H171  single    0.970  0.020  1.090
 KGQ  C17  H172  single    0.970  0.020  1.090
 KGQ  C17  H173  single    0.970  0.020  1.090
 KGQ  C12  C10   aromatic  1.392  0.020  1.392
 KGQ  C12  H12   single    0.930  0.020  1.080
 KGQ  C10  H10   single    0.930  0.020  1.080
 KGQ  C7   C20   single    1.521  0.020  1.521
 KGQ  C7   O8    single    1.405  0.020  1.405
 KGQ  C7   H7    single    0.970  0.020  1.090
 KGQ  O8   HO8   single    0.850  0.020  0.980
 KGQ  C20  N1    single    1.463  0.020  1.463
 KGQ  C20  H201  single    0.970  0.020  1.090
 KGQ  C20  H202  single    0.970  0.020  1.090
 KGQ  N1   S     single    1.650  0.020  1.650
 KGQ  N1   C21   single    1.466  0.020  1.466
 KGQ  C21  C22   single    1.526  0.020  1.526
 KGQ  C21  H211  single    0.970  0.020  1.090
 KGQ  C21  H212  single    0.970  0.020  1.090
 KGQ  C22  C29   single    1.525  0.020  1.525
 KGQ  C22  C30   single    1.522  0.020  1.522
 KGQ  C22  H22   single    0.970  0.020  1.090
 KGQ  C30  H301  single    0.970  0.020  1.090
 KGQ  C30  H302  single    0.970  0.020  1.090
 KGQ  C30  H303  single    0.970  0.020  1.090
 KGQ  C29  H291  single    0.970  0.020  1.090
 KGQ  C29  H292  single    0.970  0.020  1.090
 KGQ  C29  H293  single    0.970  0.020  1.090
 KGQ  S    O9    double    1.454  0.020  1.454
 KGQ  S    C23   single    1.765  0.020  1.765
 KGQ  S    O10   double    1.456  0.020  1.456
 KGQ  C23  C24   aromatic  1.395  0.020  1.395
 KGQ  C23  C28   aromatic  1.387  0.020  1.387
 KGQ  C28  C27   aromatic  1.386  0.020  1.386
 KGQ  C28  H28   single    0.930  0.020  1.080
 KGQ  C27  C26   aromatic  1.395  0.020  1.395
 KGQ  C27  H27   single    0.930  0.020  1.080
 KGQ  C26  O5    single    1.336  0.020  1.336
 KGQ  C26  C25   aromatic  1.400  0.020  1.400
 KGQ  O5   C31   single    1.417  0.020  1.417
 KGQ  C31  H311  single    0.970  0.020  1.090
 KGQ  C31  H312  single    0.970  0.020  1.090
 KGQ  C31  H313  single    0.970  0.020  1.090
 KGQ  C25  C24   aromatic  1.378  0.020  1.378
 KGQ  C25  H25   single    0.930  0.020  1.080
 KGQ  C24  H24   single    0.930  0.020  1.080
 KGQ  C4   O7    double    1.212  0.020  1.212
 KGQ  C4   O6    single    1.344  0.020  1.344
 KGQ  O6   C5    single    1.415  0.020  1.415
 KGQ  C5   C3    single    1.525  0.020  1.525
 KGQ  C5   H5    single    0.970  0.020  1.090
 KGQ  C3   O4    single    1.414  0.020  1.414
 KGQ  C3   H31   single    0.970  0.020  1.090
 KGQ  C3   H32A  single    0.970  0.020  1.090
 KGQ  O4   C32   single    1.400  0.020  1.400
 KGQ  C32  O11   single    1.404  0.020  1.404
 KGQ  C32  H32   single    0.970  0.020  1.090
 KGQ  O11  C2    single    1.417  0.020  1.417
 KGQ  C2   C1    single    1.519  0.020  1.519
 KGQ  C2   H21   single    0.970  0.020  1.090
 KGQ  C2   H22A  single    0.970  0.020  1.090
 KGQ  C1   H11A  single    0.970  0.020  1.090
 KGQ  C1   H12A  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
 KGQ  HN    N    C4    117.78  3.000
 KGQ  HN    N    C6    118.67  3.000
 KGQ  C4    N    C6    123.53  3.000
 KGQ  H     C    C1    111.33  3.000
 KGQ  H     C    C32   111.51  3.000
 KGQ  C1    C    C32   103.57  3.000
 KGQ  H     C    C5    112.33  3.000
 KGQ  C32   C    C5    102.40  3.000
 KGQ  C1    C    C5    114.98  3.000
 KGQ  C15   O    C14   118.41  3.000
 KGQ  H6    C6   C7    106.23  3.000
 KGQ  H6    C6   C8    106.95  3.000
 KGQ  C7    C6   C8    113.38  3.000
 KGQ  H6    C6   N     106.97  3.000
 KGQ  C7    C6   N     112.00  3.000
 KGQ  C8    C6   N     110.85  3.000
 KGQ  H82   C8   H81   106.46  3.000
 KGQ  H82   C8   C9    110.47  3.000
 KGQ  H81   C8   C9    109.62  3.000
 KGQ  H82   C8   C6    108.29  3.000
 KGQ  H81   C8   C6    110.67  3.000
 KGQ  C9    C8   C6    111.23  3.000
 KGQ  C10   C9   C11   117.74  3.000
 KGQ  C10   C9   C8    121.55  3.000
 KGQ  C11   C9   C8    120.64  3.000
 KGQ  H11   C11  C13   118.84  3.000
 KGQ  H11   C11  C9    119.70  3.000
 KGQ  C13   C11  C9    121.46  3.000
 KGQ  H13   C13  C14   119.61  3.000
 KGQ  H13   C13  C11   120.51  3.000
 KGQ  C14   C13  C11   119.88  3.000
 KGQ  C12   C14  C13   119.70  3.000
 KGQ  C12   C14  O     124.29  3.000
 KGQ  C13   C14  O     116.01  3.000
 KGQ  H152  C15  H151  106.85  3.000
 KGQ  H152  C15  P     109.00  3.000
 KGQ  H151  C15  P     110.42  3.000
 KGQ  H152  C15  O     112.29  3.000
 KGQ  H151  C15  O     112.33  3.000
 KGQ  P     C15  O     105.96  3.000
 KGQ  O1    P    O2    111.83  3.000
 KGQ  O2    P    O3    116.72  3.000
 KGQ  O1    P    O3    102.49  3.000
 KGQ  O2    P    C15   114.17  3.000
 KGQ  O3    P    C15   103.88  3.000
 KGQ  O1    P    C15   106.57  3.000
 KGQ  C18   O3   P     121.78  3.000
 KGQ  H182  C18  H181  108.05  3.000
 KGQ  H182  C18  C19   110.72  3.000
 KGQ  H181  C18  C19   110.67  3.000
 KGQ  H182  C18  O3    109.76  3.000
 KGQ  H181  C18  O3    109.09  3.000
 KGQ  C19   C18  O3    108.52  3.000
 KGQ  H193  C19  H192  108.79  3.000
 KGQ  H193  C19  H191  107.94  3.000
 KGQ  H192  C19  H191  108.00  3.000
 KGQ  H193  C19  C18   111.49  3.000
 KGQ  H192  C19  C18   111.36  3.000
 KGQ  H191  C19  C18   109.14  3.000
 KGQ  C16   O1   P     123.82  3.000
 KGQ  H162  C16  H161  108.28  3.000
 KGQ  H162  C16  C17   110.61  3.000
 KGQ  H161  C16  C17   110.05  3.000
 KGQ  H162  C16  O1    109.91  3.000
 KGQ  H161  C16  O1    109.38  3.000
 KGQ  C17   C16  O1    108.58  3.000
 KGQ  H173  C17  H172  108.88  3.000
 KGQ  H173  C17  H171  108.01  3.000
 KGQ  H172  C17  H171  107.92  3.000
 KGQ  H173  C17  C16   111.43  3.000
 KGQ  H172  C17  C16   111.35  3.000
 KGQ  H171  C17  C16   109.12  3.000
 KGQ  H12   C12  C10   118.67  3.000
 KGQ  H12   C12  C14   121.94  3.000
 KGQ  C10   C12  C14   119.39  3.000
 KGQ  H10   C10  C12   118.52  3.000
 KGQ  H10   C10  C9    119.67  3.000
 KGQ  C12   C10  C9    121.81  3.000
 KGQ  H7    C7   C20   108.96  3.000
 KGQ  H7    C7   O8    110.99  3.000
 KGQ  C20   C7   O8    107.45  3.000
 KGQ  H7    C7   C6    106.55  3.000
 KGQ  O8    C7   C6    110.63  3.000
 KGQ  C20   C7   C6    112.28  3.000
 KGQ  HO8   O8   C7    108.62  3.000
 KGQ  H202  C20  H201  105.31  3.000
 KGQ  H202  C20  N1    110.97  3.000
 KGQ  H201  C20  N1    106.72  3.000
 KGQ  H202  C20  C7    110.41  3.000
 KGQ  H201  C20  C7    109.03  3.000
 KGQ  N1    C20  C7    113.95  3.000
 KGQ  S     N1   C21   117.58  3.000
 KGQ  C21   N1   C20   115.84  3.000
 KGQ  S     N1   C20   116.26  3.000
 KGQ  H212  C21  H211  106.61  3.000
 KGQ  H212  C21  C22   108.15  3.000
 KGQ  H211  C21  C22   110.37  3.000
 KGQ  H212  C21  N1    109.53  3.000
 KGQ  H211  C21  N1    109.35  3.000
 KGQ  C22   C21  N1    112.64  3.000
 KGQ  H22   C22  C29   108.21  3.000
 KGQ  H22   C22  C30   108.32  3.000
 KGQ  C29   C22  C30   111.54  3.000
 KGQ  H22   C22  C21   108.70  3.000
 KGQ  C30   C22  C21   111.23  3.000
 KGQ  C29   C22  C21   108.74  3.000
 KGQ  H303  C30  H302  107.75  3.000
 KGQ  H303  C30  H301  108.22  3.000
 KGQ  H302  C30  H301  107.71  3.000
 KGQ  H303  C30  C22   111.23  3.000
 KGQ  H302  C30  C22   110.77  3.000
 KGQ  H301  C30  C22   111.01  3.000
 KGQ  H293  C29  H292  107.58  3.000
 KGQ  H293  C29  H291  107.78  3.000
 KGQ  H292  C29  H291  107.61  3.000
 KGQ  H293  C29  C22   111.58  3.000
 KGQ  H292  C29  C22   110.97  3.000
 KGQ  H291  C29  C22   111.14  3.000
 KGQ  C23   S    O9    108.20  3.000
 KGQ  C23   S    O10   107.33  3.000
 KGQ  O9    S    O10   119.32  3.000
 KGQ  O10   S    N1    106.96  3.000
 KGQ  C23   S    N1    107.06  3.000
 KGQ  O9    S    N1    107.39  3.000
 KGQ  C24   C23  C28   120.10  3.000
 KGQ  C28   C23  S     120.04  3.000
 KGQ  C24   C23  S     119.84  3.000
 KGQ  H28   C28  C27   118.79  3.000
 KGQ  H28   C28  C23   120.97  3.000
 KGQ  C27   C28  C23   120.24  3.000
 KGQ  H27   C27  C26   121.58  3.000
 KGQ  H27   C27  C28   118.54  3.000
 KGQ  C26   C27  C28   119.89  3.000
 KGQ  C25   C26  O5    116.18  3.000
 KGQ  C25   C26  C27   119.55  3.000
 KGQ  O5    C26  C27   124.27  3.000
 KGQ  C31   O5   C26   118.90  3.000
 KGQ  H313  C31  H312  108.88  3.000
 KGQ  H313  C31  H311  109.03  3.000
 KGQ  H312  C31  H311  108.98  3.000
 KGQ  H313  C31  O5    111.74  3.000
 KGQ  H312  C31  O5    106.38  3.000
 KGQ  H311  C31  O5    111.73  3.000
 KGQ  H25   C25  C24   120.11  3.000
 KGQ  H25   C25  C26   119.51  3.000
 KGQ  C24   C25  C26   120.38  3.000
 KGQ  H24   C24  C25   119.13  3.000
 KGQ  H24   C24  C23   121.01  3.000
 KGQ  C25   C24  C23   119.85  3.000
 KGQ  O6    C4   O7    123.54  3.000
 KGQ  O6    C4   N     110.23  3.000
 KGQ  O7    C4   N     126.23  3.000
 KGQ  C5    O6   C4    117.39  3.000
 KGQ  H5    C5   C3    109.91  3.000
 KGQ  H5    C5   O6    110.43  3.000
 KGQ  C3    C5   O6    108.88  3.000
 KGQ  H5    C5   C     110.34  3.000
 KGQ  C3    C5   C     101.94  3.000
 KGQ  O6    C5   C     114.97  3.000
 KGQ  H32A  C3   H31   108.18  3.000
 KGQ  H32A  C3   O4    112.16  3.000
 KGQ  H31   C3   O4    108.65  3.000
 KGQ  H32A  C3   C5    110.91  3.000
 KGQ  H31   C3   C5    113.47  3.000
 KGQ  O4    C3   C5    103.48  3.000
 KGQ  C32   O4   C3    109.37  3.000
 KGQ  H32   C32  O11   109.74  3.000
 KGQ  H32   C32  O4    107.36  3.000
 KGQ  O11   C32  O4    110.65  3.000
 KGQ  H32   C32  C     114.28  3.000
 KGQ  O11   C32  C     107.24  3.000
 KGQ  O4    C32  C     107.56  3.000
 KGQ  C2    O11  C32   109.59  3.000
 KGQ  H22A  C2   H21   107.81  3.000
 KGQ  H22A  C2   C1    111.18  3.000
 KGQ  H21   C2   C1    113.57  3.000
 KGQ  H22A  C2   O11   110.44  3.000
 KGQ  H21   C2   O11   108.82  3.000
 KGQ  C1    C2   O11   104.99  3.000
 KGQ  H12A  C1   H11A  107.33  3.000
 KGQ  H12A  C1   C2    109.88  3.000
 KGQ  H11A  C1   C2    113.02  3.000
 KGQ  H12A  C1   C     111.77  3.000
 KGQ  H11A  C1   C     112.92  3.000
 KGQ  C2    C1   C     101.94  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
 KGQ  CONST_01  C14   C13  C11  C9      0.00   0.0  0
 KGQ  CONST_02  C14   C12  C10  C9      0.00   0.0  0
 KGQ  CONST_03  C12   C10  C9   C11     0.00   0.0  0
 KGQ  CONST_04  C12   C14  C13  C11     0.00   0.0  0
 KGQ  CONST_05  C10   C9   C11  C13     0.00   0.0  0
 KGQ  CONST_06  C10   C12  C14  C13     0.00   0.0  0
 KGQ  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 KGQ  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 KGQ  CONST_09  C25   C24  C23  C28     0.00   0.0  0
 KGQ  CONST_10  C25   C26  C27  C28     0.00   0.0  0
 KGQ  CONST_11  C24   C23  C28  C27     0.00   0.0  0
 KGQ  CONST_12  C24   C25  C26  C27     0.00   0.0  0
 KGQ  CONST_13  C11   C13  C14  O     180.00   0.0  0
 KGQ  CONST_14  C10   C12  C14  O     180.00   0.0  0
 KGQ  CONST_15  C13   C11  C9   C8    180.00   0.0  0
 KGQ  CONST_16  C12   C10  C9   C8    180.00   0.0  0
 KGQ  CONST_17  C25   C24  C23  S     180.00   0.0  0
 KGQ  CONST_18  C27   C28  C23  S     180.00   0.0  0
 KGQ  CONST_19  O5    C26  C27  C28   180.00   0.0  0
 KGQ  CONST_20  C24   C25  C26  O5    180.00   0.0  0
 KGQ  CONST_21  H13   C13  C11  C9    180.00   0.0  0
 KGQ  CONST_22  H12   C12  C10  C9    180.00   0.0  0
 KGQ  CONST_23  H10   C10  C9   C11   180.00   0.0  0
 KGQ  CONST_24  H11   C11  C13  C14   180.00   0.0  0
 KGQ  CONST_25  H25   C25  C24  C23   180.00   0.0  0
 KGQ  CONST_26  H27   C27  C28  C23   180.00   0.0  0
 KGQ  CONST_27  H24   C24  C23  C28   180.00   0.0  0
 KGQ  CONST_28  H28   C28  C27  C26   180.00   0.0  0
 KGQ  Var_01    O11   C2   C1   C      35.59  30.0  1
 KGQ  Var_02    C1    C2   O11  C32   -32.36  30.0  1
 KGQ  Var_03    H31   C3   O4   C32  -155.99  30.0  1
 KGQ  Var_04    C11   C9   C8   C6    -78.16  30.0  2
 KGQ  Var_05    C12   C14  O    C15    -4.26  30.0  2
 KGQ  Var_06    C24   C23  S    N1     82.60  30.0  2
 KGQ  Var_07    C25   C26  O5   C31   179.51  30.0  2
 KGQ  Var_08    P     C15  O    C14  -172.77  30.0  3
 KGQ  Var_09    H311  C31  O5   C26   -60.85  30.0  3
 KGQ  Var_10    O1    P    C15  O      62.14  30.0  3
 KGQ  Var_11    O7    C4   N    C6     -1.76  30.0  2
 KGQ  Var_12    C17   C16  O1   P     177.66  30.0  3
 KGQ  Var_13    C19   C18  O3   P     162.90  30.0  3
 KGQ  Var_14    C29   C22  C21  N1   -173.92  30.0  3
 KGQ  Var_15    H191  C19  C18  O3    179.21  30.0  3
 KGQ  Var_16    H171  C17  C16  O1    179.53  30.0  3
 KGQ  Var_17    H291  C29  C22  C21   -62.16  30.0  3
 KGQ  Var_18    H301  C30  C22  C21    61.69  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
 KGQ  chir_01  C    C1   C5   C32  negativ
 KGQ  chir_02  C6   N    C7   C8   positiv
 KGQ  chir_03  C7   O8   C6   C20  negativ
 KGQ  chir_04  N1   S    C21  C20  negativ
 KGQ  chir_05  C5   C    O6   C3   negativ
 KGQ  chir_06  C32  O11  O4   C    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
 KGQ  plan-1  O    0.020
 KGQ  plan-1  C8   0.020
 KGQ  plan-1  C9   0.020
 KGQ  plan-1  C11  0.020
 KGQ  plan-1  C13  0.020
 KGQ  plan-1  C14  0.020
 KGQ  plan-1  C12  0.020
 KGQ  plan-1  C10  0.020
 KGQ  plan-1  H11  0.020
 KGQ  plan-1  H13  0.020
 KGQ  plan-1  H12  0.020
 KGQ  plan-1  H10  0.020
 KGQ  plan-2  S    0.020
 KGQ  plan-2  C23  0.020
 KGQ  plan-2  C28  0.020
 KGQ  plan-2  C27  0.020
 KGQ  plan-2  C26  0.020
 KGQ  plan-2  O5   0.020
 KGQ  plan-2  C25  0.020
 KGQ  plan-2  C24  0.020
 KGQ  plan-2  H28  0.020
 KGQ  plan-2  H27  0.020
 KGQ  plan-2  H25  0.020
 KGQ  plan-2  H24  0.020
 KGQ  plan-3  N    0.020
 KGQ  plan-3  C4   0.020
 KGQ  plan-3  O7   0.020
 KGQ  plan-3  O6   0.020

