# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 08:11:33 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (R)-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[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4N5C=CC(=NC5=O)N)[C@@H](O)[C@H]3O
#
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
 CG2  CG2  "CYTIDYL-2'-5'-PHOSPHO-GUANOSINE"  ligand  65  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_CG2
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
 CG2  N1G   N  NR16  0  -0.728  8.2469  45.0055  -1.7796
 CG2  C2G   C  CR6   0   0.686  7.1436  44.2133  -1.6314
 CG2  N2G   N  NH2   0  -0.832  6.9953  43.2006  -2.4959
 CG2  N3G   N  N     0  -0.513  6.2642  44.3904  -0.6763
 CG2  C4G   C  CR56  0   0.510  6.5613  45.4190   0.1281
 CG2  C5G   C  CR56  0  -0.082  7.6575  46.2587   0.0872
 CG2  C6G   C  CR6   0   0.502  8.6117  46.0804  -0.9559
 CG2  O6G   O  O     0  -0.464  9.6234  46.7198  -1.1847
 CG2  N7G   N  N     0  -0.442  7.5994  47.1814   1.0981
 CG2  C8G   C  CR15  0   0.089  6.4981  46.9134   1.7293
 CG2  N9G   N  NR5   0  -0.532  5.8176  45.8513   1.1825
 CG2  CA'   C  CH1   0   0.153  4.5687  45.2596   1.6135
 CG2  CB'   C  CH1   0  -0.065  4.7279  44.2851   2.7950
 CG2  OB'   O  OH1   0  -0.653  3.8938  43.1593   2.6982
 CG2  CC'   C  CH1   0  -0.007  4.3587  45.1779   3.9879
 CG2  OC'   O  OH1   0  -0.650  3.9761  44.5045   5.1439
 CG2  CD'   C  CH1   0  -0.018  3.2735  46.0677   3.3710
 CG2  OD'   O  O2    0  -0.487  3.7042  46.2781   2.0342
 CG2  CE'   C  CH2   0  -0.199  3.0229  47.3890   4.0494
 CG2  OE'   O  O2    0  -0.600  4.2552  48.1053   4.1526
 CG2  P     P  P     0   1.495  4.3131  49.5753   4.7807
 CG2  O1P   O  O     0  -0.677  3.4715  49.7955   5.9670
 CG2  O2P   O  OH1   0  -0.734  5.8805  49.8092   4.9056
 CG2  O5'   O  OH1   0  -0.657  3.1323  54.5106  -0.0781
 CG2  C5'   C  CH2   0  -0.168  4.2380  53.9082   0.5455
 CG2  C4'   C  CH1   0  -0.030  3.8807  52.6979   1.3801
 CG2  O4'   O  O2    0  -0.492  3.4655  51.6398   0.5343
 CG2  C3'   C  CH1   0   0.024  5.0690  52.1004   2.1358
 CG2  O3'   O  OH1   0  -0.643  5.4688  52.7878   3.2748
 CG2  C2'   C  CH1   0  -0.121  4.6128  50.6480   2.3549
 CG2  O2'   O  O2    0  -0.598  3.9252  50.5799   3.6022
 CG2  C1'   C  CH1   0   0.196  3.5996  50.4104   1.2135
 CG2  N1U   N  NR6   0  -0.566  3.9843  49.4027   0.2561
 CG2  C2U   C  CR6   0   0.612  3.0253  48.4685  -0.1953
 CG2  O2U   O  O     0  -0.508  1.8960  48.4961   0.2690
 CG2  N3U   N  N     0  -0.545  3.4049  47.5836  -1.1398
 CG2  C4U   C  CR6   0   0.514  4.6059  47.6298  -1.6798
 CG2  C5U   C  CR16  0  -0.456  5.5811  48.5987  -1.2867
 CG2  C6U   C  CR16  0   0.096  5.2132  49.4577  -0.3217
 CG2  N4C   N  NH2   0  -0.808  4.9079  46.7516  -2.6341
 CG2  HNG1  H  HNR6  0   0.424  8.8835  44.8119  -2.5429
 CG2  H2G1  H  HNH2  0   0.415  7.5448  43.1393  -3.3361
 CG2  H2G2  H  HNH2  0   0.412  6.1250  42.6962  -2.4842
 CG2  H8G   H  HCR5  0   0.291  6.1265  47.4533   2.5856
 CG2  HC'   H  HCH1  0   0.276  4.1639  44.7378   0.7406
 CG2  HCA   H  HCH1  0   0.285  5.7483  43.9044   2.8594
 CG2  HO'   H  HOH1  0   0.461  3.0047  43.4054   2.4172
 CG2  HCB   H  HCH1  0   0.262  5.2288  45.7866   4.2513
 CG2  HOA   H  HOH1  0   0.444  3.4021  43.7697   4.8952
 CG2  HCC   H  HCH1  0   0.253  2.3100  45.5354   3.3807
 CG2  HC'1  H  HCH2  0   0.263  2.2904  47.9670   3.4786
 CG2  HC'2  H  HCH2  0   0.258  2.6070  47.1985   5.0411
 CG2  H2P   H  HOH1  0   0.505  6.3241  49.2992   5.5982
 CG2  HOB   H  HOH1  0   0.448  2.7954  53.9107  -0.7504
 CG2  HCA1  H  HCH2  0   0.206  5.0171  53.6265  -0.1761
 CG2  HCA2  H  HCH2  0   0.230  4.6735  54.6557   1.2119
 CG2  HCE   H  HCH1  0   0.265  5.9361  52.0842   1.4659
 CG2  HOC   H  HOH1  0   0.453  4.7240  52.8587   3.8826
 CG2  HCG   H  HCH1  0   0.302  5.4489  49.9457   2.3265
 CG2  HCF   H  HCH1  0   0.284  2.6475  50.0913   1.6400
 CG2  H5U   H  HCR6  0   0.290  6.5640  48.6383  -1.7306
 CG2  H6U   H  HCR6  0   0.321  5.8928  50.2223   0.0283
 CG2  H4C1  H  HNH2  0   0.401  4.2450  46.0420  -2.8975
 CG2  H4C2  H  HNH2  0   0.415  5.8203  46.7275  -3.0553
 CG2  HCD   H  HCH1  0   0.237  3.0798  52.9648   2.0882

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
 CG2  N1G  C2G   single    1.366  0.020  1.366
 CG2  N1G  C6G   single    1.402  0.020  1.402
 CG2  N1G  HNG1  single    0.860  0.020  1.020
 CG2  C2G  N2G   single    1.340  0.020  1.340
 CG2  C2G  N3G   double    1.310  0.020  1.310
 CG2  N2G  H2G1  single    0.890  0.020  1.040
 CG2  N2G  H2G2  single    0.890  0.020  1.040
 CG2  N3G  C4G   single    1.339  0.020  1.339
 CG2  C4G  C5G   aromatic  1.382  0.020  1.382
 CG2  C4G  N9G   aromatic  1.361  0.020  1.361
 CG2  C5G  C6G   single    1.425  0.020  1.425
 CG2  C5G  N7G   aromatic  1.370  0.020  1.370
 CG2  C6G  O6G   double    1.219  0.020  1.219
 CG2  N7G  C8G   aromatic  1.297  0.020  1.297
 CG2  C8G  N9G   aromatic  1.375  0.020  1.375
 CG2  C8G  H8G   single    0.930  0.020  1.080
 CG2  N9G  CA'   single    1.448  0.020  1.448
 CG2  CA'  CB'   single    1.540  0.020  1.540
 CG2  CA'  OD'   single    1.400  0.020  1.400
 CG2  CA'  HC'   single    0.970  0.020  1.090
 CG2  CB'  OB'   single    1.404  0.020  1.404
 CG2  CB'  CC'   single    1.535  0.020  1.535
 CG2  CB'  HCA   single    0.970  0.020  1.090
 CG2  OB'  HO'   single    0.850  0.020  0.980
 CG2  CC'  OC'   single    1.392  0.020  1.392
 CG2  CC'  CD'   single    1.533  0.020  1.533
 CG2  CC'  HCB   single    0.970  0.020  1.090
 CG2  OC'  HOA   single    0.850  0.020  0.980
 CG2  CD'  OD'   single    1.420  0.020  1.420
 CG2  CD'  CE'   single    1.506  0.020  1.506
 CG2  CD'  HCC   single    0.970  0.020  1.090
 CG2  CE'  OE'   single    1.429  0.020  1.429
 CG2  CE'  HC'1  single    0.970  0.020  1.090
 CG2  CE'  HC'2  single    0.970  0.020  1.090
 CG2  OE'  P     single    1.600  0.020  1.600
 CG2  P    O1P   double    1.471  0.020  1.471
 CG2  P    O2P   single    1.590  0.020  1.590
 CG2  P    O2'   single    1.596  0.020  1.596
 CG2  O2P  H2P   single    0.850  0.020  0.980
 CG2  O5'  C5'   single    1.405  0.020  1.405
 CG2  O5'  HOB   single    0.850  0.020  0.980
 CG2  C5'  C4'   single    1.513  0.020  1.513
 CG2  C5'  HCA1  single    0.970  0.020  1.090
 CG2  C5'  HCA2  single    0.970  0.020  1.090
 CG2  C4'  O4'   single    1.417  0.020  1.417
 CG2  C4'  C3'   single    1.530  0.020  1.530
 CG2  C4'  HCD   single    0.970  0.020  1.090
 CG2  O4'  C1'   single    1.411  0.020  1.411
 CG2  C3'  O3'   single    1.389  0.020  1.389
 CG2  C3'  C2'   single    1.538  0.020  1.538
 CG2  C3'  HCE   single    0.970  0.020  1.090
 CG2  O3'  HOC   single    0.850  0.020  0.980
 CG2  C2'  O2'   single    1.426  0.020  1.426
 CG2  C2'  C1'   single    1.545  0.020  1.545
 CG2  C2'  HCG   single    0.970  0.020  1.090
 CG2  C1'  N1U   single    1.442  0.020  1.442
 CG2  C1'  HCF   single    0.970  0.020  1.090
 CG2  N1U  C2U   single    1.413  0.020  1.413
 CG2  N1U  C6U   single    1.359  0.020  1.359
 CG2  C2U  O2U   double    1.221  0.020  1.221
 CG2  C2U  N3U   single    1.349  0.020  1.349
 CG2  N3U  C4U   double    1.318  0.020  1.318
 CG2  C4U  C5U   single    1.430  0.020  1.430
 CG2  C4U  N4C   single    1.332  0.020  1.332
 CG2  C5U  C6U   double    1.343  0.020  1.343
 CG2  C5U  H5U   single    0.930  0.020  1.080
 CG2  C6U  H6U   single    0.930  0.020  1.080
 CG2  N4C  H4C1  single    0.860  0.020  1.020
 CG2  N4C  H4C2  single    0.860  0.020  1.020

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
 CG2  HNG1  N1G  C6G   115.20  3.000
 CG2  HNG1  N1G  C2G   118.59  3.000
 CG2  C6G   N1G  C2G   126.20  3.000
 CG2  N3G   C2G  N2G   119.88  3.000
 CG2  N3G   C2G  N1G   122.87  3.000
 CG2  N2G   C2G  N1G   117.24  3.000
 CG2  H2G2  N2G  H2G1  116.86  3.000
 CG2  H2G2  N2G  C2G   117.86  3.000
 CG2  H2G1  N2G  C2G   121.64  3.000
 CG2  C4G   N3G  C2G   113.12  3.000
 CG2  N9G   C4G  C5G   105.27  3.000
 CG2  N9G   C4G  N3G   126.03  3.000
 CG2  C5G   C4G  N3G   128.69  3.000
 CG2  N7G   C5G  C6G   130.76  3.000
 CG2  N7G   C5G  C4G   110.73  3.000
 CG2  C6G   C5G  C4G   118.49  3.000
 CG2  O6G   C6G  C5G   128.89  3.000
 CG2  O6G   C6G  N1G   120.52  3.000
 CG2  C5G   C6G  N1G   110.59  3.000
 CG2  C8G   N7G  C5G   104.83  3.000
 CG2  H8G   C8G  N9G   122.14  3.000
 CG2  H8G   C8G  N7G   125.13  3.000
 CG2  N9G   C8G  N7G   112.72  3.000
 CG2  CA'   N9G  C8G   128.63  3.000
 CG2  CA'   N9G  C4G   124.91  3.000
 CG2  C8G   N9G  C4G   106.45  3.000
 CG2  HC'   CA'  OD'   110.98  3.000
 CG2  HC'   CA'  CB'   110.39  3.000
 CG2  OD'   CA'  CB'   107.08  3.000
 CG2  HC'   CA'  N9G   106.05  3.000
 CG2  OD'   CA'  N9G   108.95  3.000
 CG2  CB'   CA'  N9G   113.45  3.000
 CG2  HCA   CB'  CC'   112.46  3.000
 CG2  HCA   CB'  OB'   106.25  3.000
 CG2  CC'   CB'  OB'   112.14  3.000
 CG2  HCA   CB'  CA'   111.28  3.000
 CG2  CC'   CB'  CA'   101.73  3.000
 CG2  OB'   CB'  CA'   113.14  3.000
 CG2  HO'   OB'  CB'   111.29  3.000
 CG2  HCB   CC'  CD'   109.69  3.000
 CG2  HCB   CC'  OC'   106.73  3.000
 CG2  CD'   CC'  OC'   114.87  3.000
 CG2  HCB   CC'  CB'   108.62  3.000
 CG2  CD'   CC'  CB'   101.25  3.000
 CG2  OC'   CC'  CB'   115.48  3.000
 CG2  HOA   OC'  CC'   108.54  3.000
 CG2  HCC   CD'  CE'   105.93  3.000
 CG2  HCC   CD'  OD'   110.21  3.000
 CG2  CE'   CD'  OD'   110.15  3.000
 CG2  HCC   CD'  CC'   109.60  3.000
 CG2  CE'   CD'  CC'   116.47  3.000
 CG2  OD'   CD'  CC'   104.48  3.000
 CG2  CD'   OD'  CA'   111.24  3.000
 CG2  HC'2  CE'  HC'1  108.12  3.000
 CG2  HC'2  CE'  OE'   110.50  3.000
 CG2  HC'1  CE'  OE'   110.51  3.000
 CG2  HC'2  CE'  CD'   108.62  3.000
 CG2  HC'1  CE'  CD'   109.87  3.000
 CG2  OE'   CE'  CD'   109.19  3.000
 CG2  P     OE'  CE'   121.34  3.000
 CG2  O2'   P    O2P   101.83  3.000
 CG2  O2'   P    O1P   111.23  3.000
 CG2  O2P   P    O1P   118.60  3.000
 CG2  O2'   P    OE'   106.24  3.000
 CG2  O2P   P    OE'   101.64  3.000
 CG2  O1P   P    OE'   115.69  3.000
 CG2  H2P   O2P  P     115.50  3.000
 CG2  HOB   O5'  C5'   108.56  3.000
 CG2  HCA2  C5'  HCA1  107.07  3.000
 CG2  HCA2  C5'  C4'   107.77  3.000
 CG2  HCA1  C5'  C4'   108.95  3.000
 CG2  HCA2  C5'  O5'   106.93  3.000
 CG2  HCA1  C5'  O5'   112.11  3.000
 CG2  C4'   C5'  O5'   113.70  3.000
 CG2  HCD   C4'  C3'   109.98  3.000
 CG2  HCD   C4'  O4'   110.58  3.000
 CG2  C3'   C4'  O4'   103.35  3.000
 CG2  HCD   C4'  C5'   109.41  3.000
 CG2  C3'   C4'  C5'   113.67  3.000
 CG2  O4'   C4'  C5'   109.72  3.000
 CG2  C1'   O4'  C4'   109.61  3.000
 CG2  HCE   C3'  C2'   107.93  3.000
 CG2  HCE   C3'  O3'   106.31  3.000
 CG2  C2'   C3'  O3'   115.84  3.000
 CG2  HCE   C3'  C4'   108.57  3.000
 CG2  C2'   C3'  C4'   102.05  3.000
 CG2  O3'   C3'  C4'   115.81  3.000
 CG2  HOC   O3'  C3'   109.33  3.000
 CG2  HCG   C2'  C1'   112.58  3.000
 CG2  HCG   C2'  O2'   111.18  3.000
 CG2  C1'   C2'  O2'   108.83  3.000
 CG2  HCG   C2'  C3'   112.11  3.000
 CG2  C1'   C2'  C3'   103.56  3.000
 CG2  O2'   C2'  C3'   108.23  3.000
 CG2  C2'   O2'  P     123.96  3.000
 CG2  HCF   C1'  N1U   106.73  3.000
 CG2  HCF   C1'  C2'   109.18  3.000
 CG2  N1U   C1'  C2'   115.03  3.000
 CG2  HCF   C1'  O4'   111.11  3.000
 CG2  N1U   C1'  O4'   108.34  3.000
 CG2  C2'   C1'  O4'   106.50  3.000
 CG2  C6U   N1U  C2U   120.31  3.000
 CG2  C6U   N1U  C1'   119.68  3.000
 CG2  C2U   N1U  C1'   119.54  3.000
 CG2  N3U   C2U  O2U   122.77  3.000
 CG2  N3U   C2U  N1U   117.81  3.000
 CG2  O2U   C2U  N1U   119.42  3.000
 CG2  C4U   N3U  C2U   121.36  3.000
 CG2  N4C   C4U  C5U   119.29  3.000
 CG2  N4C   C4U  N3U   118.50  3.000
 CG2  C5U   C4U  N3U   122.20  3.000
 CG2  H5U   C5U  C6U   121.44  3.000
 CG2  H5U   C5U  C4U   122.20  3.000
 CG2  C6U   C5U  C4U   116.36  3.000
 CG2  H6U   C6U  C5U   120.84  3.000
 CG2  H6U   C6U  N1U   117.34  3.000
 CG2  C5U   C6U  N1U   121.82  3.000
 CG2  H4C2  N4C  H4C1  118.12  3.000
 CG2  H4C2  N4C  C4U   121.46  3.000
 CG2  H4C1  N4C  C4U   120.22  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
 CG2  CONST_01  C8G   N7G  C5G  C4G     0.00   0.0  0
 CG2  CONST_02  N7G   C8G  N9G  C4G     0.00   0.0  0
 CG2  CONST_03  C8G   N9G  C4G  C5G     0.00   0.0  0
 CG2  CONST_04  N9G   C8G  N7G  C5G     0.00   0.0  0
 CG2  CONST_05  N9G   C4G  C5G  N7G     0.00   0.0  0
 CG2  CONST_06  CA'   N9G  C4G  N3G     0.00   0.0  0
 CG2  CONST_07  CA'   N9G  C4G  C5G   180.00   0.0  0
 CG2  CONST_08  CA'   N9G  C8G  N7G   180.00   0.0  0
 CG2  CONST_09  C4G   N3G  C2G  N1G     0.00   0.0  0
 CG2  CONST_10  C5G   C6G  N1G  C2G     0.00   0.0  0
 CG2  CONST_11  C6G   N1G  C2G  N3G     0.00   0.0  0
 CG2  CONST_12  N3U   C2U  N1U  C1'   180.00   0.0  0
 CG2  CONST_13  C4U   N3U  C2U  N1U     0.00   0.0  0
 CG2  CONST_14  C5U   C4U  N3U  C2U     0.00   0.0  0
 CG2  CONST_15  C6U   N1U  C2U  N3U     0.00   0.0  0
 CG2  CONST_16  O6G   C6G  N1G  C2G   180.00   0.0  0
 CG2  CONST_17  C6G   N1G  C2G  N2G   180.00   0.0  0
 CG2  CONST_18  C4G   N3G  C2G  N2G   180.00   0.0  0
 CG2  CONST_19  O2U   C2U  N1U  C1'     0.00   0.0  0
 CG2  CONST_20  N4C   C4U  N3U  C2U   180.00   0.0  0
 CG2  CONST_21  C6U   N1U  C2U  O2U   180.00   0.0  0
 CG2  CONST_22  C4U   N3U  C2U  O2U   180.00   0.0  0
 CG2  CONST_23  H8G   C8G  N9G  C4G   180.00   0.0  0
 CG2  CONST_24  H8G   C8G  N7G  C5G   180.00   0.0  0
 CG2  CONST_25  H8G   C8G  N9G  CA'     0.00   0.0  0
 CG2  CONST_26  HNG1  N1G  C2G  N3G   180.00   0.0  0
 CG2  CONST_27  HNG1  N1G  C6G  C5G   180.00   0.0  0
 CG2  CONST_28  H2G1  N2G  C2G  N1G     0.00   0.0  0
 CG2  CONST_29  H2G2  N2G  C2G  N1G   180.00   0.0  0
 CG2  CONST_30  HNG1  N1G  C2G  N2G     0.00   0.0  0
 CG2  CONST_31  H2G1  N2G  C2G  N3G   180.00   0.0  0
 CG2  CONST_32  H2G2  N2G  C2G  N3G     0.00   0.0  0
 CG2  CONST_33  HNG1  N1G  C6G  O6G     0.00   0.0  0
 CG2  CONST_34  H4C1  N4C  C4U  N3U     0.00   0.0  0
 CG2  CONST_35  H4C2  N4C  C4U  N3U   180.00   0.0  0
 CG2  CONST_36  H4C1  N4C  C4U  C5U   180.00   0.0  0
 CG2  CONST_37  H4C2  N4C  C4U  C5U     0.00   0.0  0
 CG2  Var_01    H6U   C6U  N1U  C1'     5.00  30.0  1
 CG2  Var_02    H5U   C5U  C6U  N1U  -179.05  30.0  1
 CG2  Var_03    H6U   C6U  N1U  C2U   177.09  30.0  1
 CG2  Var_04    H5U   C5U  C4U  N3U  -179.85  30.0  1
 CG2  Var_05    H6U   C6U  C5U  C4U  -179.77  30.0  1
 CG2  Var_06    H5U   C5U  C4U  N4C    -0.67  30.0  1
 CG2  Var_07    P     OE'  CE'  CD'   177.70  30.0  3
 CG2  Var_08    C2'   O2'  P    OE'   -56.60  30.0  3
 CG2  Var_09    C2'   O2'  P    O1P   176.70  30.0  3
 CG2  Var_10    C2'   O2'  P    O2P    49.40  30.0  3
 CG2  Var_11    O1P   P    OE'  CE'    40.47  30.0  3
 CG2  Var_12    O2P   P    OE'  CE'   170.37  30.0  3
 CG2  Var_13    O2'   P    OE'  CE'   -83.49  30.0  3
 CG2  Var_14    HC'1  CE'  OE'  P      56.74  30.0  2
 CG2  Var_15    HC'2  CE'  OE'  P     -62.89  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
 CG2  chir_01  CA'  N9G  CB'  OD'  negativ
 CG2  chir_02  CB'  OB'  CC'  CA'  positiv
 CG2  chir_03  CC'  OC'  CD'  CB'  positiv
 CG2  chir_04  CD'  OD'  CC'  CE'  negativ
 CG2  chir_06  C4'  C5'  O4'  C3'  negativ
 CG2  chir_07  C3'  O3'  C4'  C2'  positiv
 CG2  chir_08  C2'  O2'  C3'  C1'  positiv
 CG2  chir_09  C1'  O4'  N1U  C2'  negativ
 CG2  chir_10  P    O1P  O2P  O2'  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
 CG2  plan-1  N1G   0.020
 CG2  plan-1  C2G   0.020
 CG2  plan-1  N2G   0.020
 CG2  plan-1  N3G   0.020
 CG2  plan-1  C4G   0.020
 CG2  plan-1  C5G   0.020
 CG2  plan-1  C6G   0.020
 CG2  plan-1  O6G   0.020
 CG2  plan-1  N7G   0.020
 CG2  plan-1  C8G   0.020
 CG2  plan-1  N9G   0.020
 CG2  plan-1  CA'   0.020
 CG2  plan-1  HNG1  0.020
 CG2  plan-1  H2G1  0.020
 CG2  plan-1  H2G2  0.020
 CG2  plan-1  H8G   0.020
 CG2  plan-2  C1'   0.020
 CG2  plan-2  N1U   0.020
 CG2  plan-2  C2U   0.020
 CG2  plan-2  O2U   0.020
 CG2  plan-2  N3U   0.020
 CG2  plan-2  C4U   0.020
 CG2  plan-2  C5U   0.020
 CG2  plan-2  C6U   0.020
 CG2  plan-2  N4C   0.020
 CG2  plan-2  H4C1  0.020
 CG2  plan-2  H4C2  0.020

