# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Oct  1 01:40:07 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: (2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-yl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=NC5=O)N)[C@H]3F
#
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
 GPC  GPC  "2'-FLUOROGUANYLYL-(3'-5')-PHOSPHOCYTIDINE"  ligand  64  40  .  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_GPC
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
 GPC  N1G   N  NR16  0  -0.730  27.6735  36.1064  31.2152
 GPC  C2G   C  CR6   0   0.708  27.6723  37.4708  31.2717
 GPC  N2G   N  NH2   0  -0.833  26.5392  38.1018  30.9538
 GPC  N3G   N  N     0  -0.524  28.7332  38.1682  31.6047
 GPC  C4G   C  CR56  0   0.515  29.8042  37.4110  31.8673
 GPC  C5G   C  CR56  0  -0.094  29.9148  36.0359  31.8322
 GPC  C6G   C  CR6   0   0.506  28.7662  35.2673  31.4791
 GPC  O6G   O  O     0  -0.459  28.6537  34.0581  31.3916
 GPC  N7G   N  N     0  -0.440  31.1870  35.6397  32.1625
 GPC  C8G   C  CR15  0   0.101  31.8252  36.7424  32.3896
 GPC  N9G   N  NR5   0  -0.540  31.0421  37.8606  32.2180
 GPC  C1D   C  CH1   0   0.153  31.4397  39.2186  32.4618
 GPC  C2D   C  CH1   0   0.123  31.0997  40.1931  31.3205
 GPC  F2D   F  F     0  -0.358  32.2286  40.9478  31.0386
 GPC  C3D   C  CH1   0  -0.055  30.0222  41.0832  31.9293
 GPC  O3D   O  O2    0  -0.597  30.1006  42.4281  31.5008
 GPC  C4D   C  CH1   0   0.004  30.2981  40.9986  33.4261
 GPC  O4D   O  O2    0  -0.485  30.7888  39.6821  33.6144
 GPC  C5D   C  CH2   0  -0.154  29.0608  41.2165  34.2611
 GPC  O5D   O  OH1   0  -0.662  29.4207  41.2030  35.6185
 GPC  PC    P  P     0   1.469  29.2852  42.9031  30.1978
 GPC  O1C   O  O     0  -0.692  29.1585  41.8744  29.1511
 GPC  O2C   O  OH1   0  -0.718  27.8731  43.4253  30.7016
 GPC  O5B   O  O2    0  -0.579  30.0485  44.2475  29.8315
 GPC  C5X   C  CH2   0  -0.178  31.3592  44.2162  29.2543
 GPC  C4X   C  CH1   0  -0.019  32.0792  45.4774  29.6746
 GPC  O4B   O  O2    0  -0.490  32.2145  45.5156  31.0938
 GPC  C3X   C  CH1   0  -0.049  33.4907  45.5578  29.0891
 GPC  O3B   O  OH1   0  -0.660  33.7678  46.9032  28.8031
 GPC  C2X   C  CH1   0  -0.014  34.3335  45.0378  30.2504
 GPC  O2B   O  OH1   0  -0.653  35.6566  45.4606  30.1455
 GPC  C1X   C  CH1   0   0.175  33.5735  45.6265  31.4427
 GPC  N1C   N  NR6   0  -0.563  33.7982  44.9496  32.7018
 GPC  CC2   C  CR6   0   0.596  34.3422  45.6561  33.7964
 GPC  O2X   O  O     0  -0.505  34.6253  46.8381  33.6706
 GPC  N3C   N  N     0  -0.540  34.5316  44.9825  34.9496
 GPC  CC4   C  CR6   0   0.517  34.2180  43.7077  35.0593
 GPC  N4C   N  NH2   0  -0.807  34.4311  43.1011  36.2251
 GPC  CC5   C  CR16  0  -0.484  33.6573  42.9658  33.9730
 GPC  CC6   C  CR16  0   0.101  33.4608  43.6416  32.8265
 GPC  H1G   H  HNR6  0   0.426  26.8172  35.6332  30.9534
 GPC  H21G  H  HNH2  0   0.419  25.6764  37.6136  30.7861
 GPC  H22G  H  HNH2  0   0.417  26.4974  39.1007  31.0619
 GPC  H8G   H  HCR5  0   0.296  32.8623  36.8289  32.6797
 GPC  H1D   H  HCH1  0   0.286  32.5265  39.2020  32.5961
 GPC  H2D   H  HCH1  0   0.274  30.7961  39.6980  30.3992
 GPC  H3D   H  HCH1  0   0.291  29.0481  40.6372  31.7085
 GPC  H4D   H  HCH1  0   0.252  31.0621  41.7389  33.7002
 GPC  H51G  H  HCH2  0   0.204  28.3277  40.4360  34.0165
 GPC  H52G  H  HCH2  0   0.209  28.6233  42.1776  33.9599
 GPC  HO5G  H  HOH1  0   0.457  28.6245  41.3261  36.1435
 GPC  HOC2  H  HOH1  0   0.501  27.8804  44.0468  31.4437
 GPC  H51C  H  HCH2  0   0.260  31.2678  44.1932  28.1667
 GPC  H52C  H  HCH2  0   0.247  31.9130  43.3271  29.5691
 GPC  H4B   H  HCH1  0   0.266  31.4951  46.3432  29.3441
 GPC  H3B   H  HCH1  0   0.257  33.5976  44.9254  28.1983
 GPC  HO3C  H  HOH1  0   0.454  34.6935  46.9773  28.5469
 GPC  H2B   H  HCH1  0   0.242  34.2577  43.9412  30.2660
 GPC  HO2C  H  HOH1  0   0.465  36.1909  44.9929  30.7953
 GPC  H1B   H  HCH1  0   0.267  33.8670  46.6666  31.5920
 GPC  H41C  H  HNH2  0   0.402  34.8086  43.6166  37.0022
 GPC  H42C  H  HNH2  0   0.414  34.1906  42.1359  36.3695
 GPC  H5C   H  HCR6  0   0.291  33.3976  41.9215  34.0636
 GPC  H6C   H  HCR6  0   0.312  33.0207  43.1606  31.9656

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
 GPC  N1G  C2G   single    1.366  0.020  1.366
 GPC  N1G  C6G   single    1.403  0.020  1.403
 GPC  N1G  H1G   single    0.860  0.020  1.020
 GPC  C2G  N2G   single    1.335  0.020  1.335
 GPC  C2G  N3G   double    1.313  0.020  1.313
 GPC  N2G  H21G  single    0.860  0.020  1.020
 GPC  N2G  H22G  single    0.860  0.020  1.020
 GPC  N3G  C4G   single    1.338  0.020  1.338
 GPC  C4G  C5G   aromatic  1.380  0.020  1.380
 GPC  C4G  N9G   aromatic  1.363  0.020  1.363
 GPC  C5G  C6G   single    1.426  0.020  1.426
 GPC  C5G  N7G   aromatic  1.373  0.020  1.373
 GPC  C6G  O6G   double    1.218  0.020  1.218
 GPC  N7G  C8G   aromatic  1.294  0.020  1.294
 GPC  C8G  N9G   aromatic  1.376  0.020  1.376
 GPC  C8G  H8G   single    0.930  0.020  1.080
 GPC  N9G  C1D   single    1.436  0.020  1.436
 GPC  C1D  C2D   single    1.539  0.020  1.539
 GPC  C1D  O4D   single    1.403  0.020  1.403
 GPC  C1D  H1D   single    0.970  0.020  1.090
 GPC  C2D  F2D   single    1.387  0.020  1.387
 GPC  C2D  C3D   single    1.524  0.020  1.524
 GPC  C2D  H2D   single    0.970  0.020  1.090
 GPC  C3D  O3D   single    1.414  0.020  1.414
 GPC  C3D  C4D   single    1.524  0.020  1.524
 GPC  C3D  H3D   single    0.970  0.020  1.090
 GPC  O3D  PC    single    1.609  0.020  1.609
 GPC  C4D  O4D   single    1.418  0.020  1.418
 GPC  C4D  C5D   single    1.508  0.020  1.508
 GPC  C4D  H4D   single    0.970  0.020  1.090
 GPC  C5D  O5D   single    1.404  0.020  1.404
 GPC  C5D  H51G  single    0.970  0.020  1.090
 GPC  C5D  H52G  single    0.970  0.020  1.090
 GPC  O5D  HO5G  single    0.850  0.020  0.980
 GPC  PC   O1C   double    1.473  0.020  1.473
 GPC  PC   O2C   single    1.588  0.020  1.588
 GPC  PC   O5B   single    1.589  0.020  1.589
 GPC  O2C  HOC2  single    0.850  0.020  0.980
 GPC  O5B  C5X   single    1.432  0.020  1.432
 GPC  C5X  C4X   single    1.512  0.020  1.512
 GPC  C5X  H51C  single    0.970  0.020  1.090
 GPC  C5X  H52C  single    0.970  0.020  1.090
 GPC  C4X  O4B   single    1.426  0.020  1.426
 GPC  C4X  C3X   single    1.530  0.020  1.530
 GPC  C4X  H4B   single    0.970  0.020  1.090
 GPC  O4B  C1X   single    1.407  0.020  1.407
 GPC  C3X  O3B   single    1.403  0.020  1.403
 GPC  C3X  C2X   single    1.526  0.020  1.526
 GPC  C3X  H3B   single    0.970  0.020  1.090
 GPC  O3B  HO3C  single    0.850  0.020  0.980
 GPC  C2X  O2B   single    1.393  0.020  1.393
 GPC  C2X  C1X   single    1.532  0.020  1.532
 GPC  C2X  H2B   single    0.970  0.020  1.090
 GPC  O2B  HO2C  single    0.850  0.020  0.980
 GPC  C1X  N1C   single    1.447  0.020  1.447
 GPC  C1X  H1B   single    0.970  0.020  1.090
 GPC  N1C  CC2   single    1.412  0.020  1.412
 GPC  N1C  CC6   single    1.356  0.020  1.356
 GPC  CC2  O2X   double    1.222  0.020  1.222
 GPC  CC2  N3C   single    1.349  0.020  1.349
 GPC  N3C  CC4   double    1.317  0.020  1.317
 GPC  CC4  N4C   single    1.331  0.020  1.331
 GPC  CC4  CC5   single    1.430  0.020  1.430
 GPC  N4C  H41C  single    0.860  0.020  1.020
 GPC  N4C  H42C  single    0.860  0.020  1.020
 GPC  CC5  CC6   double    1.345  0.020  1.345
 GPC  CC5  H5C   single    0.930  0.020  1.080
 GPC  CC6  H6C   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
 GPC  H1G   N1G  C6G   115.33  3.000
 GPC  H1G   N1G  C2G   118.47  3.000
 GPC  C6G   N1G  C2G   126.20  3.000
 GPC  N3G   C2G  N2G   119.68  3.000
 GPC  N3G   C2G  N1G   122.73  3.000
 GPC  N2G   C2G  N1G   117.59  3.000
 GPC  H22G  N2G  H21G  117.68  3.000
 GPC  H22G  N2G  C2G   118.63  3.000
 GPC  H21G  N2G  C2G   122.57  3.000
 GPC  C4G   N3G  C2G   113.34  3.000
 GPC  N9G   C4G  C5G   105.22  3.000
 GPC  N9G   C4G  N3G   126.23  3.000
 GPC  C5G   C4G  N3G   128.55  3.000
 GPC  N7G   C5G  C6G   130.57  3.000
 GPC  N7G   C5G  C4G   110.84  3.000
 GPC  C6G   C5G  C4G   118.60  3.000
 GPC  O6G   C6G  C5G   128.85  3.000
 GPC  O6G   C6G  N1G   120.57  3.000
 GPC  C5G   C6G  N1G   110.58  3.000
 GPC  C8G   N7G  C5G   104.68  3.000
 GPC  H8G   C8G  N9G   120.98  3.000
 GPC  H8G   C8G  N7G   126.07  3.000
 GPC  N9G   C8G  N7G   112.95  3.000
 GPC  C1D   N9G  C8G   126.15  3.000
 GPC  C1D   N9G  C4G   127.38  3.000
 GPC  C8G   N9G  C4G   106.31  3.000
 GPC  H1D   C1D  O4D   111.39  3.000
 GPC  H1D   C1D  C2D   108.65  3.000
 GPC  O4D   C1D  C2D   107.32  3.000
 GPC  H1D   C1D  N9G   106.33  3.000
 GPC  O4D   C1D  N9G   108.88  3.000
 GPC  C2D   C1D  N9G   114.32  3.000
 GPC  H2D   C2D  C3D   113.97  3.000
 GPC  H2D   C2D  F2D   107.60  3.000
 GPC  C3D   C2D  F2D   109.80  3.000
 GPC  H2D   C2D  C1D   113.65  3.000
 GPC  C3D   C2D  C1D   103.28  3.000
 GPC  F2D   C2D  C1D   108.39  3.000
 GPC  H3D   C3D  C4D   109.68  3.000
 GPC  H3D   C3D  O3D   112.09  3.000
 GPC  C4D   C3D  O3D   109.90  3.000
 GPC  H3D   C3D  C2D   108.10  3.000
 GPC  C4D   C3D  C2D   103.41  3.000
 GPC  O3D   C3D  C2D   113.28  3.000
 GPC  PC    O3D  C3D   119.89  3.000
 GPC  H4D   C4D  C5D   109.57  3.000
 GPC  H4D   C4D  O4D   110.61  3.000
 GPC  C5D   C4D  O4D   110.16  3.000
 GPC  H4D   C4D  C3D   109.48  3.000
 GPC  C5D   C4D  C3D   112.77  3.000
 GPC  O4D   C4D  C3D   104.16  3.000
 GPC  C4D   O4D  C1D   111.00  3.000
 GPC  H52G  C5D  H51G  107.15  3.000
 GPC  H52G  C5D  O5D   112.06  3.000
 GPC  H51G  C5D  O5D   112.30  3.000
 GPC  H52G  C5D  C4D   107.54  3.000
 GPC  H51G  C5D  C4D   108.76  3.000
 GPC  O5D   C5D  C4D   108.87  3.000
 GPC  HO5G  O5D  C5D   108.32  3.000
 GPC  O5B   PC   O2C   102.84  3.000
 GPC  O5B   PC   O1C   117.93  3.000
 GPC  O2C   PC   O1C   112.25  3.000
 GPC  O5B   PC   O3D   101.14  3.000
 GPC  O2C   PC   O3D   106.91  3.000
 GPC  O1C   PC   O3D   114.39  3.000
 GPC  HOC2  O2C  PC    116.60  3.000
 GPC  C5X   O5B  PC    120.93  3.000
 GPC  H52C  C5X  H51C  108.18  3.000
 GPC  H52C  C5X  C4X   110.92  3.000
 GPC  H51C  C5X  C4X   109.53  3.000
 GPC  H52C  C5X  O5B   111.41  3.000
 GPC  H51C  C5X  O5B   108.98  3.000
 GPC  C4X   C5X  O5B   107.79  3.000
 GPC  H4B   C4X  C3X   109.57  3.000
 GPC  H4B   C4X  O4B   109.25  3.000
 GPC  C3X   C4X  O4B   106.97  3.000
 GPC  H4B   C4X  C5X   108.75  3.000
 GPC  C3X   C4X  C5X   112.13  3.000
 GPC  O4B   C4X  C5X   110.13  3.000
 GPC  C1X   O4B  C4X   109.90  3.000
 GPC  H3B   C3X  C2X   111.56  3.000
 GPC  H3B   C3X  O3B   111.58  3.000
 GPC  C2X   C3X  O3B   111.89  3.000
 GPC  H3B   C3X  C4X   111.72  3.000
 GPC  C2X   C3X  C4X   101.56  3.000
 GPC  O3B   C3X  C4X   108.09  3.000
 GPC  HO3C  O3B  C3X   108.52  3.000
 GPC  H2B   C2X  C1X   109.76  3.000
 GPC  H2B   C2X  O2B   111.67  3.000
 GPC  C1X   C2X  O2B   114.41  3.000
 GPC  H2B   C2X  C3X   108.21  3.000
 GPC  C1X   C2X  C3X   100.80  3.000
 GPC  O2B   C2X  C3X   111.33  3.000
 GPC  HO2C  O2B  C2X   109.20  3.000
 GPC  H1B   C1X  N1C   106.56  3.000
 GPC  H1B   C1X  C2X   109.85  3.000
 GPC  N1C   C1X  C2X   114.87  3.000
 GPC  H1B   C1X  O4B   111.64  3.000
 GPC  N1C   C1X  O4B   109.20  3.000
 GPC  C2X   C1X  O4B   104.83  3.000
 GPC  CC6   N1C  CC2   120.47  3.000
 GPC  CC6   N1C  C1X   119.50  3.000
 GPC  CC2   N1C  C1X   120.02  3.000
 GPC  N3C   CC2  O2X   122.58  3.000
 GPC  N3C   CC2  N1C   117.84  3.000
 GPC  O2X   CC2  N1C   119.58  3.000
 GPC  CC4   N3C  CC2   121.40  3.000
 GPC  CC5   CC4  N4C   119.44  3.000
 GPC  CC5   CC4  N3C   122.15  3.000
 GPC  N4C   CC4  N3C   118.41  3.000
 GPC  H42C  N4C  H41C  118.09  3.000
 GPC  H42C  N4C  CC4   121.67  3.000
 GPC  H41C  N4C  CC4   120.20  3.000
 GPC  H5C   CC5  CC6   121.48  3.000
 GPC  H5C   CC5  CC4   122.16  3.000
 GPC  CC6   CC5  CC4   116.37  3.000
 GPC  H6C   CC6  CC5   121.01  3.000
 GPC  H6C   CC6  N1C   117.23  3.000
 GPC  CC5   CC6  N1C   121.76  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
 GPC  CONST_01  C8G   N7G  C5G  C4G     0.00   0.0  0
 GPC  CONST_02  N7G   C8G  N9G  C4G     0.00   0.0  0
 GPC  CONST_03  C8G   N9G  C4G  C5G     0.00   0.0  0
 GPC  CONST_04  N9G   C8G  N7G  C5G     0.00   0.0  0
 GPC  CONST_05  N9G   C4G  C5G  N7G     0.00   0.0  0
 GPC  CONST_06  C1D   N9G  C4G  N3G     0.00   0.0  0
 GPC  CONST_07  C1D   N9G  C4G  C5G   180.00   0.0  0
 GPC  CONST_08  C1D   N9G  C8G  N7G   180.00   0.0  0
 GPC  CONST_09  C4G   N3G  C2G  N1G     0.00   0.0  0
 GPC  CONST_10  C5G   C6G  N1G  C2G     0.00   0.0  0
 GPC  CONST_11  C6G   N1G  C2G  N3G     0.00   0.0  0
 GPC  CONST_12  N3C   CC2  N1C  C1X   180.00   0.0  0
 GPC  CONST_13  CC4   N3C  CC2  N1C     0.00   0.0  0
 GPC  CONST_14  CC5   CC4  N3C  CC2     0.00   0.0  0
 GPC  CONST_15  CC6   N1C  CC2  N3C     0.00   0.0  0
 GPC  CONST_16  O6G   C6G  N1G  C2G   180.00   0.0  0
 GPC  CONST_17  C6G   N1G  C2G  N2G   180.00   0.0  0
 GPC  CONST_18  C4G   N3G  C2G  N2G   180.00   0.0  0
 GPC  CONST_19  O2X   CC2  N1C  C1X     0.00   0.0  0
 GPC  CONST_20  N4C   CC4  N3C  CC2   180.00   0.0  0
 GPC  CONST_21  CC6   N1C  CC2  O2X   180.00   0.0  0
 GPC  CONST_22  CC4   N3C  CC2  O2X   180.00   0.0  0
 GPC  CONST_23  H8G   C8G  N9G  C4G   180.00   0.0  0
 GPC  CONST_24  H8G   C8G  N7G  C5G   180.00   0.0  0
 GPC  CONST_25  H8G   C8G  N9G  C1D     0.00   0.0  0
 GPC  CONST_26  H1G   N1G  C2G  N3G   180.00   0.0  0
 GPC  CONST_27  H1G   N1G  C6G  C5G   180.00   0.0  0
 GPC  CONST_28  H21G  N2G  C2G  N1G     0.00   0.0  0
 GPC  CONST_29  H22G  N2G  C2G  N1G   180.00   0.0  0
 GPC  CONST_30  H1G   N1G  C2G  N2G     0.00   0.0  0
 GPC  CONST_31  H21G  N2G  C2G  N3G   180.00   0.0  0
 GPC  CONST_32  H22G  N2G  C2G  N3G     0.00   0.0  0
 GPC  CONST_33  H1G   N1G  C6G  O6G     0.00   0.0  0
 GPC  CONST_34  H41C  N4C  CC4  N3C     0.00   0.0  0
 GPC  CONST_35  H42C  N4C  CC4  N3C   180.00   0.0  0
 GPC  CONST_36  H41C  N4C  CC4  CC5   180.00   0.0  0
 GPC  CONST_37  H42C  N4C  CC4  CC5     0.00   0.0  0
 GPC  Var_01    H6C   CC6  N1C  C1X    -0.71  30.0  1
 GPC  Var_02    H5C   CC5  CC6  N1C  -179.27  30.0  1
 GPC  Var_03    H6C   CC6  N1C  CC2   178.14  30.0  1
 GPC  Var_04    H5C   CC5  CC4  N3C  -179.83  30.0  1
 GPC  Var_05    H6C   CC6  CC5  CC4  -178.59  30.0  1
 GPC  Var_06    H5C   CC5  CC4  N4C    -0.01  30.0  1
 GPC  Var_07    O1C   PC   O3D  C3D   -33.37  30.0  3
 GPC  Var_08    O2C   PC   O3D  C3D    91.55  30.0  3
 GPC  Var_09    O5B   PC   O3D  C3D  -161.20  30.0  3
 GPC  Var_10    C4X   C5X  O5B  PC   -150.88  30.0  3
 GPC  Var_11    C5X   O5B  PC   O3D    73.21  30.0  3
 GPC  Var_12    C5X   O5B  PC   O1C   -52.29  30.0  3
 GPC  Var_13    C5X   O5B  PC   O2C  -176.37  30.0  3
 GPC  Var_14    H51C  C5X  O5B  PC     90.32  30.0  3
 GPC  Var_15    H52C  C5X  O5B  PC    -28.98  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
 GPC  chir_01  C1D  N9G  C2D  O4D  negativ
 GPC  chir_02  C2D  F2D  C3D  C1D  positiv
 GPC  chir_03  C3D  O3D  C4D  C2D  positiv
 GPC  chir_04  C4D  O4D  C3D  C5D  negativ
 GPC  chir_06  C4X  C5X  O4B  C3X  negativ
 GPC  chir_07  C3X  O3B  C4X  C2X  positiv
 GPC  chir_08  C2X  O2B  C3X  C1X  positiv
 GPC  chir_09  C1X  O4B  N1C  C2X  negativ
 GPC  chir_10  PC   O1C  O2C  O5B  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
 GPC  plan-1  N1G   0.020
 GPC  plan-1  C2G   0.020
 GPC  plan-1  N2G   0.020
 GPC  plan-1  N3G   0.020
 GPC  plan-1  C4G   0.020
 GPC  plan-1  C5G   0.020
 GPC  plan-1  C6G   0.020
 GPC  plan-1  O6G   0.020
 GPC  plan-1  N7G   0.020
 GPC  plan-1  C8G   0.020
 GPC  plan-1  N9G   0.020
 GPC  plan-1  C1D   0.020
 GPC  plan-1  H1G   0.020
 GPC  plan-1  H21G  0.020
 GPC  plan-1  H22G  0.020
 GPC  plan-1  H8G   0.020
 GPC  plan-2  C1X   0.020
 GPC  plan-2  N1C   0.020
 GPC  plan-2  CC2   0.020
 GPC  plan-2  O2X   0.020
 GPC  plan-2  N3C   0.020
 GPC  plan-2  CC4   0.020
 GPC  plan-2  N4C   0.020
 GPC  plan-2  CC5   0.020
 GPC  plan-2  CC6   0.020
 GPC  plan-2  H41C  0.020
 GPC  plan-2  H42C  0.020

