# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 22:32:59 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O)NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4
#
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
 FSD  FSD  N-{1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(2-methyl-L-seryl)amino]benzamide  ligand  86  44  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FSD
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
 FSD  CAA  C  CH3   0  -0.693   -4.6089   0.2876  -1.6721
 FSD  CAB  C  CH3   0  -0.679   -7.9824   3.2158   0.1830
 FSD  CAC  C  CH3   0  -0.534   -8.9639   1.2068  -2.9379
 FSD  CAD  C  CH3   0  -0.506  -11.0463   1.8816  -1.9677
 FSD  CAE  C  CH3   0  -0.651   12.5109  -1.0222  -0.0539
 FSD  CAM  C  CR16  0  -0.300    7.6695   0.7802   1.1680
 FSD  CAN  C  CR16  0  -0.339    7.0697  -0.3931  -0.8473
 FSD  CAO  C  CR16  0  -0.250    6.3328   0.8075   1.5234
 FSD  CAP  C  CR16  0  -0.273    5.7422  -0.3753  -0.4720
 FSD  CAQ  C  C1    0  -0.501    1.2150  -2.0634   0.3338
 FSD  CAR  C  C1    0   0.111   -0.1316  -2.1514   0.3600
 FSD  CAS  C  CH2   0  -0.120   12.6494   1.4464  -0.5788
 FSD  CAT  C  CH2   0  -0.495   -4.5446  -1.3117   1.8585
 FSD  CAU  C  CH2   0  -0.481   -3.0493  -1.0883   2.0652
 FSD  CBB  C  C     0   0.542    3.9345   0.3158   1.1601
 FSD  CBC  C  C     0   0.545   10.5211   0.4267   0.1282
 FSD  CBD  C  CR6   0   0.392    8.0532   0.1765  -0.0331
 FSD  CBE  C  CR6   0  -0.079    5.3525   0.2231   0.7259
 FSD  CBF  C  C     0   0.571    1.7647  -0.8165   0.7360
 FSD  CBG  C  C     0   0.610   -0.3238   0.1089   1.1204
 FSD  CBH  C  CH1   0   0.022   -4.2338  -0.6406  -0.5362
 FSD  CBI  C  CH1   0   0.047   -7.8964   1.7184  -0.0227
 FSD  CBJ  C  CH1   0  -0.017   -8.7034  -0.8919   0.8822
 FSD  CBK  C  CH1   0   0.032   -9.1610  -0.4094  -0.4878
 FSD  CBL  C  CH1   0   0.073   -5.0586  -0.4159   0.7345
 FSD  CBM  C  CH1   0   0.234   -2.3561  -1.2843   0.7275
 FSD  CBN  C  CH1   0   0.255   -7.3782  -0.2322   1.2631
 FSD  CBO  C  CH1   0  -0.117   -9.2330   1.1204  -0.4966
 FSD  CBR  C  CT    0  -0.070   11.8027   0.1715  -0.7004
 FSD  NAF  N  NH2   0  -0.802   11.6043  -0.1180  -2.1020
 FSD  NAV  N  N     0  -0.498    1.0336   0.1939   1.1028
 FSD  NAX  N  NH1   0  -0.742    3.1327  -0.7072   0.6906
 FSD  NBP  N  NT    0  -0.407   -9.6257   1.7178  -1.7601
 FSD  NBQ  N  NT    0  -0.569   -0.9074  -1.1166   0.7546
 FSD  OAG  O  O     0  -0.412    3.5377   1.2026   1.8801
 FSD  OAH  O  O     0  -0.461   10.5783   0.8509   1.2683
 FSD  OAK  O  OH1   0  -0.670   -8.6104  -2.2944   0.8473
 FSD  OAL  O  OH1   0  -0.666  -10.4363  -0.9184  -0.8005
 FSD  OAY  O  O2    0  -0.482   -2.8587  -0.4306  -0.2579
 FSD  OAZ  O  O2    0  -0.501   -7.5040   1.1571   1.2275
 FSD  OBA  O  O2    0  -0.512   -6.3992  -0.7094   0.3956
 FSD  H2   H  HCH3  0   0.247   -3.9506   0.1300  -2.5270
 FSD  H3   H  HCH3  0   0.237   -5.6283   0.0968  -2.0038
 FSD  H1   H  HCH3  0   0.229   -4.5369   1.3338  -1.3695
 FSD  H4   H  HCH3  0   0.235   -7.0231   3.6203   0.5073
 FSD  H5   H  HCH3  0   0.237   -8.2577   3.7036  -0.7490
 FSD  H6   H  HCH3  0   0.220   -8.7351   3.4680   0.9328
 FSD  H7   H  HCH3  0   0.236   -9.1551   1.8767  -3.7784
 FSD  H8   H  HCH3  0   0.228   -7.8821   1.1744  -2.8004
 FSD  H9   H  HCH3  0   0.201   -9.2959   0.2021  -3.2373
 FSD  H10  H  HCH3  0   0.197  -11.5702   0.9613  -2.2545
 FSD  H11  H  HCH3  0   0.226  -11.5162   2.2663  -1.0620
 FSD  H12  H  HCH3  0   0.219  -11.2169   2.6159  -2.7591
 FSD  H13  H  HCH3  0   0.236   11.8787  -1.9123  -0.0815
 FSD  H14  H  HCH3  0   0.252   13.4301  -1.2467  -0.5916
 FSD  H15  H  HCH3  0   0.239   12.7591  -0.8203   0.9868
 FSD  H16  H  HCR6  0   0.288    8.3973   1.2321   1.8209
 FSD  H17  H  HCR6  0   0.280    7.3482  -0.8523  -1.7880
 FSD  H19  H  HCR6  0   0.268    6.0529   1.2884   2.4513
 FSD  H20  H  HCR6  0   0.269    5.0156  -0.8090  -1.1475
 FSD  H21  H  H     0   0.299    1.8213  -2.9004   0.0229
 FSD  H22  H  H     0   0.329   -0.6436  -3.0573   0.0671
 FSD  H23  H  HCH2  0   0.203   12.0871   2.2851  -1.0177
 FSD  H24  H  HCH2  0   0.216   12.7919   1.6760   0.4805
 FSD  H26  H  HCH2  0   0.235   -4.7394  -2.3573   1.5981
 FSD  H25  H  HCH2  0   0.254   -5.0713  -1.1111   2.7934
 FSD  H28  H  HCH2  0   0.264   -2.8677  -0.0870   2.4515
 FSD  H27  H  HCH2  0   0.253   -2.6541  -1.8051   2.7874
 FSD  H31  H  HCH1  0   0.212   -4.3831  -1.6852  -0.8578
 FSD  H32  H  HCH1  0   0.214   -7.1206   1.5134  -0.7717
 FSD  H33  H  HCH1  0   0.225   -9.4479  -0.5661   1.6230
 FSD  H34  H  HCH1  0   0.207   -8.4232  -0.7388  -1.2346
 FSD  H35  H  HCH1  0   0.222   -4.9495   0.6375   1.0294
 FSD  H36  H  HCH1  0   0.235   -2.5182  -2.3290   0.4251
 FSD  H37  H  HCH1  0   0.227   -7.1315  -0.4660   2.3072
 FSD  H38  H  HCH1  0   0.232   -9.9882   1.4156   0.2429
 FSD  H39  H  HNH2  0   0.361   11.2093  -1.0312  -2.2796
 FSD  H29  H  HNH2  0   0.358   11.0729   0.5864  -2.5960
 FSD  H44  H  HNH1  0   0.432    3.6101  -1.5100   0.3096
 FSD  H46  H  HOH1  0   0.455   14.4928   1.9111  -0.8949
 FSD  H47  H  HOH1  0   0.457   -8.6346  -2.6306   1.7480
 FSD  H48  H  HOH1  0   0.448  -10.3820  -1.8798  -0.7874
 FSD  OAI  O  O     0  -0.484   -1.0219   1.0541   1.4350
 FSD  NAW  N  NH1   0  -0.737    9.3610   0.1163  -0.5019
 FSD  OAJ  O  OH1   0  -0.663   13.8765   1.2575  -1.2349
 FSD  H43  H  HNH1  0   0.397    9.4630  -0.2447  -1.4387

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
 FSD  CAC  NBP  single    1.444  0.020  1.444
 FSD  OAL  CBK  single    1.408  0.020  1.408
 FSD  OAK  CBJ  single    1.406  0.020  1.406
 FSD  CAA  CBH  single    1.514  0.020  1.514
 FSD  CBK  CBJ  single    1.523  0.020  1.523
 FSD  CBK  CBO  single    1.532  0.020  1.532
 FSD  CAD  NBP  single    1.445  0.020  1.445
 FSD  CBH  OAY  single    1.419  0.020  1.419
 FSD  CBH  CBL  single    1.532  0.020  1.532
 FSD  NBP  CBO  single    1.452  0.020  1.452
 FSD  CBJ  CBN  single    1.528  0.020  1.528
 FSD  OAI  CBG  double    1.217  0.020  1.217
 FSD  OBA  CBL  single    1.414  0.020  1.414
 FSD  OBA  CBN  single    1.392  0.020  1.392
 FSD  CBO  CBI  single    1.539  0.020  1.539
 FSD  OAY  CBM  single    1.397  0.020  1.397
 FSD  CBL  CAT  single    1.526  0.020  1.526
 FSD  CBN  OAZ  single    1.395  0.020  1.395
 FSD  CBM  NBQ  single    1.459  0.020  1.459
 FSD  CBM  CAU  single    1.519  0.020  1.519
 FSD  CBG  NBQ  single    1.406  0.020  1.406
 FSD  CBG  NAV  single    1.360  0.020  1.360
 FSD  CAT  CAU  single    1.526  0.020  1.526
 FSD  CBI  OAZ  single    1.425  0.020  1.425
 FSD  CBI  CAB  single    1.514  0.020  1.514
 FSD  NBQ  CAR  single    1.352  0.020  1.352
 FSD  NAV  CBF  double    1.300  0.020  1.300
 FSD  CAR  CAQ  double    1.350  0.020  1.350
 FSD  CBF  CAQ  single    1.421  0.020  1.421
 FSD  CBF  NAX  single    1.373  0.020  1.373
 FSD  NAX  CBB  single    1.382  0.020  1.382
 FSD  CAO  CBE  aromatic  1.392  0.020  1.392
 FSD  CAO  CAM  aromatic  1.383  0.020  1.383
 FSD  CBB  OAG  double    1.209  0.020  1.209
 FSD  CBB  CBE  single    1.486  0.020  1.486
 FSD  CBE  CAP  aromatic  1.395  0.020  1.395
 FSD  CAM  CBD  aromatic  1.398  0.020  1.398
 FSD  OAH  CBC  double    1.218  0.020  1.218
 FSD  CAP  CAN  aromatic  1.380  0.020  1.380
 FSD  CBD  CAN  aromatic  1.398  0.020  1.398
 FSD  CBD  NAW  single    1.391  0.020  1.391
 FSD  CBC  NAW  single    1.356  0.020  1.356
 FSD  CBC  CBR  single    1.547  0.020  1.547
 FSD  OAJ  CAS  single    1.404  0.020  1.404
 FSD  NAF  CBR  single    1.445  0.020  1.445
 FSD  CBR  CAS  single    1.535  0.020  1.535
 FSD  CBR  CAE  single    1.531  0.020  1.531
 FSD  CAA  H2   single    0.970  0.020  1.090
 FSD  CAA  H3   single    0.970  0.020  1.090
 FSD  CAA  H1   single    0.970  0.020  1.090
 FSD  CAB  H4   single    0.970  0.020  1.090
 FSD  CAB  H5   single    0.970  0.020  1.090
 FSD  CAB  H6   single    0.970  0.020  1.090
 FSD  CAC  H7   single    0.970  0.020  1.090
 FSD  CAC  H8   single    0.970  0.020  1.090
 FSD  CAC  H9   single    0.970  0.020  1.090
 FSD  CAD  H10  single    0.970  0.020  1.090
 FSD  CAD  H11  single    0.970  0.020  1.090
 FSD  CAD  H12  single    0.970  0.020  1.090
 FSD  CAE  H13  single    0.970  0.020  1.090
 FSD  CAE  H14  single    0.970  0.020  1.090
 FSD  CAE  H15  single    0.970  0.020  1.090
 FSD  CAM  H16  single    0.930  0.020  1.080
 FSD  CAN  H17  single    0.930  0.020  1.080
 FSD  CAO  H19  single    0.930  0.020  1.080
 FSD  CAP  H20  single    0.930  0.020  1.080
 FSD  CAQ  H21  single    0.930  0.020  1.080
 FSD  CAR  H22  single    0.930  0.020  1.080
 FSD  CAS  H23  single    0.970  0.020  1.090
 FSD  CAS  H24  single    0.970  0.020  1.090
 FSD  CAT  H26  single    0.970  0.020  1.090
 FSD  CAT  H25  single    0.970  0.020  1.090
 FSD  CAU  H28  single    0.970  0.020  1.090
 FSD  CAU  H27  single    0.970  0.020  1.090
 FSD  CBH  H31  single    0.970  0.020  1.090
 FSD  CBI  H32  single    0.970  0.020  1.090
 FSD  CBJ  H33  single    0.970  0.020  1.090
 FSD  CBK  H34  single    0.970  0.020  1.090
 FSD  CBL  H35  single    0.970  0.020  1.090
 FSD  CBM  H36  single    0.970  0.020  1.090
 FSD  CBN  H37  single    0.970  0.020  1.090
 FSD  CBO  H38  single    0.970  0.020  1.090
 FSD  NAF  H39  single    0.890  0.020  1.040
 FSD  NAF  H29  single    0.890  0.020  1.040
 FSD  NAW  H43  single    0.860  0.020  1.020
 FSD  NAX  H44  single    0.860  0.020  1.020
 FSD  OAJ  H46  single    0.850  0.020  0.980
 FSD  OAK  H47  single    0.850  0.020  0.980
 FSD  OAL  H48  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
 FSD  H1   CAA  H3   108.31  3.000
 FSD  H1   CAA  H2   108.42  3.000
 FSD  H3   CAA  H2   107.52  3.000
 FSD  H1   CAA  CBH  111.30  3.000
 FSD  H3   CAA  CBH  110.68  3.000
 FSD  H2   CAA  CBH  110.49  3.000
 FSD  H6   CAB  H5   108.08  3.000
 FSD  H6   CAB  H4   108.45  3.000
 FSD  H5   CAB  H4   108.13  3.000
 FSD  H6   CAB  CBI  111.16  3.000
 FSD  H5   CAB  CBI  109.98  3.000
 FSD  H4   CAB  CBI  110.94  3.000
 FSD  H9   CAC  H8   107.85  3.000
 FSD  H9   CAC  H7   107.35  3.000
 FSD  H8   CAC  H7   106.79  3.000
 FSD  H9   CAC  NBP  114.01  3.000
 FSD  H8   CAC  NBP  111.23  3.000
 FSD  H7   CAC  NBP  109.30  3.000
 FSD  H12  CAD  H11  107.28  3.000
 FSD  H12  CAD  H10  107.45  3.000
 FSD  H11  CAD  H10  107.90  3.000
 FSD  H12  CAD  NBP  109.49  3.000
 FSD  H11  CAD  NBP  110.14  3.000
 FSD  H10  CAD  NBP  114.33  3.000
 FSD  H15  CAE  H14  108.54  3.000
 FSD  H15  CAE  H13  107.89  3.000
 FSD  H14  CAE  H13  107.96  3.000
 FSD  H15  CAE  CBR  111.38  3.000
 FSD  H14  CAE  CBR  110.05  3.000
 FSD  H13  CAE  CBR  110.91  3.000
 FSD  H16  CAM  CBD  121.10  3.000
 FSD  H16  CAM  CAO  119.27  3.000
 FSD  CBD  CAM  CAO  119.63  3.000
 FSD  H17  CAN  CBD  119.84  3.000
 FSD  H17  CAN  CAP  119.28  3.000
 FSD  CBD  CAN  CAP  120.88  3.000
 FSD  H19  CAO  CBE  119.71  3.000
 FSD  H19  CAO  CAM  118.63  3.000
 FSD  CBE  CAO  CAM  121.66  3.000
 FSD  H20  CAP  CBE  121.35  3.000
 FSD  H20  CAP  CAN  118.09  3.000
 FSD  CBE  CAP  CAN  120.54  3.000
 FSD  H21  CAQ  CBF  123.01  3.000
 FSD  H21  CAQ  CAR  121.03  3.000
 FSD  CBF  CAQ  CAR  115.96  3.000
 FSD  H22  CAR  NBQ  116.66  3.000
 FSD  H22  CAR  CAQ  121.46  3.000
 FSD  NBQ  CAR  CAQ  121.88  3.000
 FSD  H24  CAS  H23  107.03  3.000
 FSD  H24  CAS  OAJ  111.53  3.000
 FSD  H23  CAS  OAJ  111.26  3.000
 FSD  H24  CAS  CBR  108.84  3.000
 FSD  H23  CAS  CBR  108.63  3.000
 FSD  OAJ  CAS  CBR  109.46  3.000
 FSD  H25  CAT  H26  107.05  3.000
 FSD  H25  CAT  CBL  111.12  3.000
 FSD  H26  CAT  CBL  108.99  3.000
 FSD  H25  CAT  CAU  109.26  3.000
 FSD  H26  CAT  CAU  110.26  3.000
 FSD  CBL  CAT  CAU  110.11  3.000
 FSD  H27  CAU  H28  107.99  3.000
 FSD  H27  CAU  CBM  109.43  3.000
 FSD  H28  CAU  CBM  110.79  3.000
 FSD  H27  CAU  CAT  110.38  3.000
 FSD  H28  CAU  CAT  110.25  3.000
 FSD  CBM  CAU  CAT  107.99  3.000
 FSD  OAG  CBB  NAX  123.69  3.000
 FSD  OAG  CBB  CBE  122.20  3.000
 FSD  NAX  CBB  CBE  114.10  3.000
 FSD  OAH  CBC  NAW  123.70  3.000
 FSD  NAW  CBC  CBR  114.96  3.000
 FSD  OAH  CBC  CBR  121.32  3.000
 FSD  NAW  CBD  CAN  116.59  3.000
 FSD  NAW  CBD  CAM  124.51  3.000
 FSD  CAN  CBD  CAM  118.90  3.000
 FSD  CBB  CBE  CAP  122.99  3.000
 FSD  CAP  CBE  CAO  118.38  3.000
 FSD  CBB  CBE  CAO  118.58  3.000
 FSD  NAX  CBF  NAV  120.51  3.000
 FSD  NAX  CBF  CAQ  116.49  3.000
 FSD  NAV  CBF  CAQ  122.98  3.000
 FSD  OAI  CBG  NBQ  120.42  3.000
 FSD  NBQ  CBG  NAV  117.74  3.000
 FSD  OAI  CBG  NAV  121.83  3.000
 FSD  H31  CBH  OAY  109.18  3.000
 FSD  H31  CBH  CBL  107.94  3.000
 FSD  OAY  CBH  CBL  109.73  3.000
 FSD  H31  CBH  CAA  109.16  3.000
 FSD  CBL  CBH  CAA  113.52  3.000
 FSD  OAY  CBH  CAA  107.25  3.000
 FSD  H32  CBI  OAZ  109.29  3.000
 FSD  H32  CBI  CBO  109.34  3.000
 FSD  OAZ  CBI  CBO  110.86  3.000
 FSD  H32  CBI  CAB  108.52  3.000
 FSD  OAZ  CBI  CAB  106.61  3.000
 FSD  CBO  CBI  CAB  112.14  3.000
 FSD  H33  CBJ  OAK  110.92  3.000
 FSD  H33  CBJ  CBN  106.93  3.000
 FSD  OAK  CBJ  CBN  112.29  3.000
 FSD  H33  CBJ  CBK  107.99  3.000
 FSD  CBN  CBJ  CBK  110.36  3.000
 FSD  OAK  CBJ  CBK  108.27  3.000
 FSD  H34  CBK  OAL  110.38  3.000
 FSD  H34  CBK  CBO  109.07  3.000
 FSD  OAL  CBK  CBO  108.49  3.000
 FSD  H34  CBK  CBJ  108.32  3.000
 FSD  CBO  CBK  CBJ  109.62  3.000
 FSD  OAL  CBK  CBJ  110.94  3.000
 FSD  H35  CBL  OBA  110.94  3.000
 FSD  H35  CBL  CBH  108.04  3.000
 FSD  OBA  CBL  CBH  106.34  3.000
 FSD  H35  CBL  CAT  109.36  3.000
 FSD  OBA  CBL  CAT  111.97  3.000
 FSD  CBH  CBL  CAT  110.09  3.000
 FSD  H36  CBM  OAY  109.49  3.000
 FSD  H36  CBM  NBQ  105.12  3.000
 FSD  OAY  CBM  NBQ  107.46  3.000
 FSD  H36  CBM  CAU  107.30  3.000
 FSD  NBQ  CBM  CAU  114.95  3.000
 FSD  OAY  CBM  CAU  112.21  3.000
 FSD  H37  CBN  OBA  111.19  3.000
 FSD  H37  CBN  OAZ  104.86  3.000
 FSD  OBA  CBN  OAZ  112.87  3.000
 FSD  H37  CBN  CBJ  109.87  3.000
 FSD  OAZ  CBN  CBJ  110.19  3.000
 FSD  OBA  CBN  CBJ  107.85  3.000
 FSD  H38  CBO  NBP  106.84  3.000
 FSD  H38  CBO  CBK  107.29  3.000
 FSD  NBP  CBO  CBK  115.39  3.000
 FSD  H38  CBO  CBI  106.59  3.000
 FSD  NBP  CBO  CBI  110.06  3.000
 FSD  CBK  CBO  CBI  110.21  3.000
 FSD  NAF  CBR  CBC  116.02  3.000
 FSD  NAF  CBR  CAS  108.59  3.000
 FSD  CBC  CBR  CAS  106.11  3.000
 FSD  CAS  CBR  CAE  111.03  3.000
 FSD  NAF  CBR  CAE  108.48  3.000
 FSD  CBC  CBR  CAE  106.60  3.000
 FSD  H29  NAF  H39  109.76  3.000
 FSD  H29  NAF  CBR  113.99  3.000
 FSD  H39  NAF  CBR  113.90  3.000
 FSD  CBG  NAV  CBF  121.08  3.000
 FSD  H44  NAX  CBF  114.88  3.000
 FSD  H44  NAX  CBB  116.28  3.000
 FSD  CBF  NAX  CBB  128.74  3.000
 FSD  CBO  NBP  CAD  115.95  3.000
 FSD  CBO  NBP  CAC  116.11  3.000
 FSD  CAD  NBP  CAC  111.92  3.000
 FSD  CBM  NBQ  CBG  121.16  3.000
 FSD  CBG  NBQ  CAR  120.32  3.000
 FSD  CBM  NBQ  CAR  118.45  3.000
 FSD  H47  OAK  CBJ  108.89  3.000
 FSD  H48  OAL  CBK  107.86  3.000
 FSD  CBM  OAY  CBH  113.36  3.000
 FSD  CBN  OAZ  CBI  116.05  3.000
 FSD  CBN  OBA  CBL  116.51  3.000
 FSD  H43  NAW  CBD  115.06  3.000
 FSD  H43  NAW  CBC  115.26  3.000
 FSD  CBD  NAW  CBC  129.64  3.000
 FSD  H46  OAJ  CAS  107.68  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
 FSD  CONST_01  CAP  CBE  CAO  CAM     0.00   0.0  0
 FSD  CONST_02  CAP  CAN  CBD  CAM     0.00   0.0  0
 FSD  CONST_03  CAO  CBE  CAP  CAN     0.00   0.0  0
 FSD  CONST_04  CAO  CAM  CBD  CAN     0.00   0.0  0
 FSD  CONST_05  CBE  CAO  CAM  CBD     0.00   0.0  0
 FSD  CONST_06  CBE  CAP  CAN  CBD     0.00   0.0  0
 FSD  CONST_07  CBG  NAV  CBF  CAQ     0.00   0.0  0
 FSD  CONST_08  NAV  CBG  NBQ  CAR     0.00   0.0  0
 FSD  CONST_09  NBQ  CBG  NAV  CBF     0.00   0.0  0
 FSD  CONST_10  NAV  CBG  NBQ  CBM   180.00   0.0  0
 FSD  CONST_11  CBB  CBE  CAO  CAM   180.00   0.0  0
 FSD  CONST_12  CBB  CBE  CAP  CAN   180.00   0.0  0
 FSD  CONST_13  NAW  CBD  CAM  CAO   180.00   0.0  0
 FSD  CONST_14  NAW  CBD  CAN  CAP   180.00   0.0  0
 FSD  CONST_15  OAI  CBG  NBQ  CAR   180.00   0.0  0
 FSD  CONST_16  OAI  CBG  NAV  CBF   180.00   0.0  0
 FSD  CONST_17  NAX  CBF  NAV  CBG   180.00   0.0  0
 FSD  CONST_18  OAI  CBG  NBQ  CBM     0.00   0.0  0
 FSD  CONST_19  H17  CAN  CBD  CAM   180.00   0.0  0
 FSD  CONST_20  H16  CAM  CBD  CAN   180.00   0.0  0
 FSD  CONST_21  H20  CAP  CBE  CAO   180.00   0.0  0
 FSD  CONST_22  H19  CAO  CBE  CAP   180.00   0.0  0
 FSD  CONST_23  CBF  NAX  CBB  CBE   180.00   0.0  0
 FSD  CONST_24  CBC  NAW  CBD  CAM     0.00   0.0  0
 FSD  CONST_25  CBC  NAW  CBD  CAN   180.00   0.0  0
 FSD  CONST_26  CBB  NAX  CBF  CAQ   180.00   0.0  0
 FSD  CONST_27  NAV  CBF  NAX  CBB     0.00   0.0  0
 FSD  CONST_28  H43  NAW  CBD  CAM   180.00   0.0  0
 FSD  CONST_29  H44  NAX  CBF  CAQ     0.00   0.0  0
 FSD  CONST_30  OAH  CBC  NAW  CBD     0.00   0.0  0
 FSD  CONST_31  CBR  CBC  NAW  CBD   180.00   0.0  0
 FSD  CONST_32  OAG  CBB  NAX  CBF     0.00   0.0  0
 FSD  Var_01    CBM  CAU  CAT  CBL   -53.98  30.0  1
 FSD  Var_02    NAX  CBB  CBE  CAO  -153.67  30.0  2
 FSD  Var_03    H7   CAC  NBP  CBO  -166.64  30.0  3
 FSD  Var_04    H10  CAD  NBP  CBO   -78.11  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
 FSD  chir_01  CBH  CAA  OAY  CBL  negativ
 FSD  chir_02  CBI  OAZ  CBO  CAB  negativ
 FSD  chir_03  CBJ  OAK  CBN  CBK  negativ
 FSD  chir_04  CBK  OAL  CBJ  CBO  positiv
 FSD  chir_05  CBL  OBA  CAT  CBH  negativ
 FSD  chir_06  CBM  OAY  NBQ  CAU  negativ
 FSD  chir_07  CBN  OAZ  OBA  CBJ  positiv
 FSD  chir_08  CBO  NBP  CBK  CBI  negativ
 FSD  chir_09  CBR  NAF  CAS  CAE  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
 FSD  plan-1  CAM  0.020
 FSD  plan-1  CAN  0.020
 FSD  plan-1  CAO  0.020
 FSD  plan-1  CAP  0.020
 FSD  plan-1  CBB  0.020
 FSD  plan-1  CBD  0.020
 FSD  plan-1  CBE  0.020
 FSD  plan-1  H16  0.020
 FSD  plan-1  H17  0.020
 FSD  plan-1  H19  0.020
 FSD  plan-1  H20  0.020
 FSD  plan-1  NAW  0.020
 FSD  plan-2  CAQ  0.020
 FSD  plan-2  CAR  0.020
 FSD  plan-2  CBB  0.020
 FSD  plan-2  CBE  0.020
 FSD  plan-2  CBF  0.020
 FSD  plan-2  CBG  0.020
 FSD  plan-2  CBM  0.020
 FSD  plan-2  NAV  0.020
 FSD  plan-2  NAX  0.020
 FSD  plan-2  NBQ  0.020
 FSD  plan-2  OAG  0.020
 FSD  plan-2  H21  0.020
 FSD  plan-2  H22  0.020
 FSD  plan-2  H44  0.020
 FSD  plan-2  OAI  0.020
 FSD  plan-3  CBC  0.020
 FSD  plan-3  CBD  0.020
 FSD  plan-3  CBR  0.020
 FSD  plan-3  OAH  0.020
 FSD  plan-3  NAW  0.020
 FSD  plan-3  H43  0.020

