# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 22:06:03 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: [[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   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[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[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
 G5P  G5P  '[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  82  58  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G5P
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
 G5P  PE    P  P      0   1.364   -4.6927  -2.2865  -2.1683
 G5P  O1E   O  OP    -1  -0.783   -5.9065  -1.4558  -2.4688
 G5P  O2E   O  O      0  -0.806   -4.3148  -3.4086  -3.0830
 G5P  PD    P  P      0   1.357   -2.3533  -0.8165  -3.0177
 G5P  O1D   O  OP    -1  -0.803   -1.1559  -1.7098  -3.0131
 G5P  O2D   O  O      0  -0.805   -3.1138  -0.5327  -4.2722
 G5P  O3D   O  O2     0  -0.740   -3.4033  -1.3365  -1.8501
 G5P  PG    P  P      0   1.357   -1.0577   1.7825  -2.8267
 G5P  O1G   O  OP    -1  -0.799   -1.8335   3.0578  -2.7386
 G5P  O2G   O  O      0  -0.802   -0.4324   1.3358  -4.1087
 G5P  O3G   O  O2     0  -0.741   -2.0103   0.5845  -2.2269
 G5P  PB    P  P      0   1.363    0.9885   3.0403  -1.2252
 G5P  O1B   O  OP    -1  -0.797    0.3698   3.7436  -0.0615
 G5P  O2B   O  O      0  -0.803    1.3945   3.7753  -2.4609
 G5P  O3B   O  O2     0  -0.745    0.0621   1.7393  -1.6203
 G5P  O3A   O  O2     0  -0.741    2.2531   2.1288  -0.6751
 G5P  PA    P  P      0   1.346    3.8055   2.6379  -0.6750
 G5P  O1A   O  OP    -1  -0.799    3.9003   4.0989  -0.3668
 G5P  O2A   O  O      0  -0.777    4.5285   2.0719  -1.8615
 G5P  O5'   O  O2     0  -0.619    4.2075   1.7673   0.6672
 G5P  C5'   C  CH2    0  -0.150    5.5681   1.7463   1.0323
 G5P  C4'   C  CH1    0   0.012    5.9554   0.3616   1.4955
 G5P  O4'   O  O2     0  -0.493    5.7453  -0.5982   0.4596
 G5P  C3'   C  CH1    0  -0.042    7.4375   0.2580   1.8541
 G5P  O3'   O  OH1    0  -0.667    7.6305   0.5589   3.2086
 G5P  C2'   C  CH1    0  -0.074    7.7574  -1.1959   1.4939
 G5P  O2'   O  OH1    0  -0.684    7.3010  -2.0725   2.4879
 G5P  C1'   C  CH1    0   0.135    6.8692  -1.3946   0.2685
 G5P  N9    N  NR5    0  -0.538    7.5450  -0.9860  -0.9630
 G5P  C8    C  CR15   0   0.040    7.1734   0.0003  -1.8465
 G5P  N7    N  N      0  -0.457    7.9526   0.0575  -2.8858
 G5P  C5    C  CR56   0  -0.102    8.8710  -0.9403  -2.6935
 G5P  C6    C  CR6    0   0.481    9.9590  -1.3720  -3.5054
 G5P  O6    O  OC     0  -0.488   10.3412  -0.9272  -4.5751
 G5P  N1    N  NR16   0  -0.738   10.6136  -2.4609  -2.9145
 G5P  C2    C  CR6    0   0.638   10.2840  -3.0530  -1.7290
 G5P  N2    N  NH2    0  -0.873   11.0136  -4.1147  -1.3552
 G5P  N3    N  N      0  -0.511    9.2857  -2.6500  -0.9836
 G5P  C4    C  CR56   0   0.495    8.6250  -1.6061  -1.5071
 G5P  O5F   O  O2     0  -0.629   -4.7966  -2.8456  -0.6199
 G5P  C5F   C  CH2    0  -0.208   -5.9737  -3.5113  -0.2330
 G5P  C4F   C  CH1    0  -0.082   -6.2453  -3.2363   1.2352
 G5P  O4F   O  O2     0  -0.504   -6.2799  -1.8291   1.4944
 G5P  C1F   C  CH1    0   0.193   -7.5802  -1.4101   1.7848
 G5P  C2F   C  CH1    0  -0.077   -8.4948  -2.5586   1.3598
 G5P  O2F   O  OH1    0  -0.681   -9.6903  -2.5079   2.0785
 G5P  C3F   C  CH1    0  -0.087   -7.6058  -3.7686   1.6613
 G5P  O3F   O  OH1    0  -0.701   -7.5814  -4.0432   3.0381
 G5P  N9A   N  NR5    0  -0.537   -7.8463  -0.1684   1.0996
 G5P  C4A   C  CR56   0   0.480   -8.5051   0.9080   1.6188
 G5P  N3A   N  N      0  -0.449   -9.0018   1.0637   2.8445
 G5P  C2A   C  CR16   0   0.032   -9.5753   2.2446   2.9937
 G5P  N1A   N  N      0  -0.478   -9.6996   3.2236   2.1010
 G5P  C6A   C  CR6    0   0.448   -9.1924   3.0532   0.8745
 G5P  N6A   N  NH2    0  -0.814   -9.3105   4.0339  -0.0225
 G5P  C5A   C  CR56   0  -0.018   -8.5515   1.8344   0.5886
 G5P  N7A   N  N      0  -0.469   -7.9353   1.3450  -0.5336
 G5P  C8A   C  CR15   0   0.061   -7.5314   0.1541  -0.1951
 G5P  H5'1  H  HCH2   0   0.222    5.7563   2.4457   1.8552
 G5P  H5'2  H  HCH2   0   0.205    6.2216   2.0459   0.2041
 G5P  H4'   H  HCH1   0   0.236    5.3453   0.0771   2.3613
 G5P  H7    H  HCH1   0   0.237    8.0271   0.9227   1.2092
 G5P  H9    H  HOH1   0   0.473    8.5585   0.7725   3.3496
 G5P  H10   H  HCH1   0   0.314    8.8188  -1.3519   1.2725
 G5P  H11   H  HOH1   0   0.468    7.4522  -1.6498   3.3424
 G5P  H1'   H  HCH1   0   0.343    6.5726  -2.4406   0.1512
 G5P  H8    H  HCR5   0   0.320    6.3085   0.6300  -1.6867
 G5P  HN1   H  HNR6   0   0.482   11.3929  -2.8379  -3.4392
 G5P  HN21  H  HNH2   0   0.443   10.8881  -4.4576  -0.4179
 G5P  HN22  H  HNH2   0   0.469   11.9000  -4.3126  -1.7872
 G5P  H11X  H  HCH2   0   0.238   -6.8315  -3.1955  -0.8379
 G5P  H12   H  HCH2   0   0.279   -5.8720  -4.5952  -0.3637
 G5P  H1    H  HCH1   0   0.305   -5.4445  -3.6715   1.8403
 G5P  H2    H  HCH1   0   0.305   -7.7125  -1.2025   2.8528
 G5P  H2'   H  HCH1   0   0.294   -8.6708  -2.5007   0.2781
 G5P  H3    H  HOH1   0   0.493  -10.3483  -3.0437   1.6243
 G5P  H3'   H  HCH1   0   0.319   -7.9019  -4.6504   1.0767
 G5P  H4    H  HOH1   0   0.475   -8.4926  -4.0512   3.3537
 G5P  H6    H  HCR6   0   0.251  -10.0050   2.4473   3.9691
 G5P  HN61  H  HNH2   0   0.404   -8.9445   3.9346  -0.9528
 G5P  HN62  H  HNH2   0   0.392   -9.7960   4.8822   0.2127
 G5P  H5    H  HCR5   0   0.343   -6.9811  -0.5165  -0.8467

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
 G5P  PE   O1E   deloc     1.501  0.020  1.501
 G5P  PE   O2E   deloc     1.496  0.020  1.496
 G5P  PE   O3D   single    1.633  0.020  1.633
 G5P  PE   O5F   single    1.650  0.020  1.650
 G5P  PD   O1D   deloc     1.494  0.020  1.494
 G5P  PD   O2D   deloc     1.494  0.020  1.494
 G5P  PD   O3D   single    1.654  0.020  1.654
 G5P  PD   O3G   single    1.645  0.020  1.645
 G5P  PG   O1G   deloc     1.495  0.020  1.495
 G5P  PG   O2G   deloc     1.495  0.020  1.495
 G5P  PG   O3G   single    1.644  0.020  1.644
 G5P  PG   O3B   single    1.647  0.020  1.647
 G5P  PB   O1B   deloc     1.494  0.020  1.494
 G5P  PB   O2B   deloc     1.494  0.020  1.494
 G5P  PB   O3B   single    1.645  0.020  1.645
 G5P  PB   O3A   single    1.653  0.020  1.653
 G5P  O3A  PA    single    1.634  0.020  1.634
 G5P  PA   O1A   deloc     1.496  0.020  1.496
 G5P  PA   O2A   deloc     1.500  0.020  1.500
 G5P  PA   O5'   single    1.650  0.020  1.650
 G5P  O5'  C5'   single    1.409  0.020  1.409
 G5P  C5'  C4'   single    1.511  0.020  1.511
 G5P  C5'  H5'1  single    0.970  0.020  1.090
 G5P  C5'  H5'2  single    0.970  0.020  1.090
 G5P  C4'  O4'   single    1.428  0.020  1.428
 G5P  C4'  C3'   single    1.528  0.020  1.528
 G5P  C4'  H4'   single    0.970  0.020  1.090
 G5P  O4'  C1'   single    1.391  0.020  1.391
 G5P  C3'  O3'   single    1.401  0.020  1.401
 G5P  C3'  C2'   single    1.532  0.020  1.532
 G5P  C3'  H7    single    0.970  0.020  1.090
 G5P  O3'  H9    single    0.850  0.020  0.980
 G5P  C2'  O2'   single    1.402  0.020  1.402
 G5P  C2'  C1'   single    1.526  0.020  1.526
 G5P  C2'  H10   single    0.970  0.020  1.090
 G5P  O2'  H11   single    0.850  0.020  0.980
 G5P  C1'  N9    single    1.463  0.020  1.463
 G5P  C1'  H1'   single    0.970  0.020  1.090
 G5P  N9   C8    aromatic  1.375  0.020  1.375
 G5P  N9   C4    aromatic  1.359  0.020  1.359
 G5P  C8   N7    aromatic  1.300  0.020  1.300
 G5P  C8   H8    single    0.930  0.020  1.080
 G5P  N7   C5    aromatic  1.370  0.020  1.370
 G5P  C5   C6    aromatic  1.424  0.020  1.424
 G5P  C5   C4    aromatic  1.382  0.020  1.382
 G5P  C6   O6    double    1.220  0.020  1.220
 G5P  C6   N1    aromatic  1.401  0.020  1.401
 G5P  N1   C2    aromatic  1.366  0.020  1.366
 G5P  N1   HN1   single    0.860  0.020  1.020
 G5P  C2   N2    single    1.341  0.020  1.341
 G5P  C2   N3    aromatic  1.309  0.020  1.309
 G5P  N2   HN21  single    0.890  0.020  1.040
 G5P  N2   HN22  single    0.890  0.020  1.040
 G5P  N3   C4    aromatic  1.342  0.020  1.342
 G5P  O5F  C5F   single    1.407  0.020  1.407
 G5P  C5F  C4F   single    1.518  0.020  1.518
 G5P  C5F  H11X  single    0.970  0.020  1.090
 G5P  C5F  H12   single    0.970  0.020  1.090
 G5P  C4F  O4F   single    1.431  0.020  1.431
 G5P  C4F  C3F   single    1.522  0.020  1.522
 G5P  C4F  H1    single    0.970  0.020  1.090
 G5P  O4F  C1F   single    1.397  0.020  1.397
 G5P  C1F  C2F   single    1.528  0.020  1.528
 G5P  C1F  N9A   single    1.443  0.020  1.443
 G5P  C1F  H2    single    0.970  0.020  1.090
 G5P  C2F  O2F   single    1.396  0.020  1.396
 G5P  C2F  C3F   single    1.531  0.020  1.531
 G5P  C2F  H2'   single    0.970  0.020  1.090
 G5P  O2F  H3    single    0.850  0.020  0.980
 G5P  C3F  O3F   single    1.404  0.020  1.404
 G5P  C3F  H3'   single    0.970  0.020  1.090
 G5P  O3F  H4    single    0.850  0.020  0.980
 G5P  N9A  C4A   aromatic  1.365  0.020  1.365
 G5P  N9A  C8A   aromatic  1.371  0.020  1.371
 G5P  C4A  N3A   aromatic  1.332  0.020  1.332
 G5P  C4A  C5A   aromatic  1.386  0.020  1.386
 G5P  N3A  C2A   aromatic  1.321  0.020  1.321
 G5P  C2A  N1A   aromatic  1.331  0.020  1.331
 G5P  C2A  H6    single    0.930  0.020  1.080
 G5P  N1A  C6A   aromatic  1.338  0.020  1.338
 G5P  C6A  N6A   single    1.334  0.020  1.334
 G5P  C6A  C5A   aromatic  1.406  0.020  1.406
 G5P  N6A  HN61  single    0.860  0.020  1.020
 G5P  N6A  HN62  single    0.860  0.020  1.020
 G5P  C5A  N7A   aromatic  1.371  0.020  1.371
 G5P  N7A  C8A   aromatic  1.302  0.020  1.302
 G5P  C8A  H5    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
 G5P  O5F   PE   O3D    93.67  3.000
 G5P  O5F   PE   O2E   109.61  3.000
 G5P  O3D   PE   O2E   110.86  3.000
 G5P  O5F   PE   O1E   108.94  3.000
 G5P  O3D   PE   O1E   110.82  3.000
 G5P  O2E   PE   O1E   119.79  3.000
 G5P  O3G   PD   O3D    93.48  3.000
 G5P  O3G   PD   O2D   110.36  3.000
 G5P  O3D   PD   O2D   109.23  3.000
 G5P  O3G   PD   O1D   109.91  3.000
 G5P  O3D   PD   O1D   108.58  3.000
 G5P  O2D   PD   O1D   121.61  3.000
 G5P  PD    O3D  PE    123.13  3.000
 G5P  O3B   PG   O3G    96.18  3.000
 G5P  O3B   PG   O2G   109.64  3.000
 G5P  O3G   PG   O2G   109.73  3.000
 G5P  O3B   PG   O1G   109.39  3.000
 G5P  O3G   PG   O1G   107.42  3.000
 G5P  O2G   PG   O1G   121.50  3.000
 G5P  PG    O3G  PD    124.48  3.000
 G5P  O3A   PB   O3B    94.28  3.000
 G5P  O3A   PB   O2B   109.79  3.000
 G5P  O3B   PB   O2B   110.09  3.000
 G5P  O3A   PB   O1B   108.50  3.000
 G5P  O3B   PB   O1B   109.03  3.000
 G5P  O2B   PB   O1B   121.68  3.000
 G5P  PB    O3B  PG    122.56  3.000
 G5P  PA    O3A  PB    123.72  3.000
 G5P  O5'   PA   O2A   109.08  3.000
 G5P  O5'   PA   O1A   109.41  3.000
 G5P  O2A   PA   O1A   120.05  3.000
 G5P  O5'   PA   O3A    93.85  3.000
 G5P  O2A   PA   O3A   109.90  3.000
 G5P  O1A   PA   O3A   111.38  3.000
 G5P  C5'   O5'  PA    117.01  3.000
 G5P  H5'2  C5'  H5'1  106.87  3.000
 G5P  H5'2  C5'  C4'   109.22  3.000
 G5P  H5'1  C5'  C4'   108.10  3.000
 G5P  H5'2  C5'  O5'   112.07  3.000
 G5P  H5'1  C5'  O5'   110.54  3.000
 G5P  C4'   C5'  O5'   109.92  3.000
 G5P  H4'   C4'  C3'   109.67  3.000
 G5P  H4'   C4'  O4'   108.45  3.000
 G5P  C3'   C4'  O4'   105.51  3.000
 G5P  H4'   C4'  C5'   109.71  3.000
 G5P  C3'   C4'  C5'   112.50  3.000
 G5P  O4'   C4'  C5'   110.86  3.000
 G5P  C1'   O4'  C4'   111.46  3.000
 G5P  H7    C3'  C2'   108.93  3.000
 G5P  H7    C3'  O3'   111.35  3.000
 G5P  C2'   C3'  O3'   113.74  3.000
 G5P  H7    C3'  C4'   109.99  3.000
 G5P  C2'   C3'  C4'   102.22  3.000
 G5P  O3'   C3'  C4'   110.24  3.000
 G5P  H9    O3'  C3'   108.79  3.000
 G5P  H10   C2'  C1'   112.53  3.000
 G5P  H10   C2'  O2'   111.70  3.000
 G5P  C1'   C2'  O2'   107.36  3.000
 G5P  H10   C2'  C3'   112.65  3.000
 G5P  C1'   C2'  C3'   101.00  3.000
 G5P  O2'   C2'  C3'   111.03  3.000
 G5P  H11   O2'  C2'   107.64  3.000
 G5P  H1'   C1'  N9    107.59  3.000
 G5P  H1'   C1'  C2'   111.62  3.000
 G5P  N9    C1'  C2'   111.75  3.000
 G5P  H1'   C1'  O4'   110.08  3.000
 G5P  N9    C1'  O4'   109.21  3.000
 G5P  C2'   C1'  O4'   106.58  3.000
 G5P  C4    N9   C8    106.54  3.000
 G5P  C4    N9   C1'   125.22  3.000
 G5P  C8    N9   C1'   128.04  3.000
 G5P  H8    C8   N7    124.87  3.000
 G5P  H8    C8   N9    122.59  3.000
 G5P  N7    C8   N9    112.53  3.000
 G5P  C5    N7   C8    104.93  3.000
 G5P  C4    C5   C6    118.62  3.000
 G5P  C4    C5   N7    110.61  3.000
 G5P  C6    C5   N7    130.76  3.000
 G5P  N1    C6   O6    120.44  3.000
 G5P  N1    C6   C5    110.61  3.000
 G5P  O6    C6   C5    128.94  3.000
 G5P  HN1   N1   C2    118.31  3.000
 G5P  HN1   N1   C6    115.50  3.000
 G5P  C2    N1   C6    126.18  3.000
 G5P  N3    C2   N2    119.98  3.000
 G5P  N3    C2   N1    123.01  3.000
 G5P  N2    C2   N1    116.99  3.000
 G5P  HN22  N2   HN21  116.30  3.000
 G5P  HN22  N2   C2    121.03  3.000
 G5P  HN21  N2   C2    117.49  3.000
 G5P  C4    N3   C2    113.12  3.000
 G5P  N3    C4   C5    128.45  3.000
 G5P  N3    C4   N9    126.16  3.000
 G5P  C5    C4   N9    105.38  3.000
 G5P  C5F   O5F  PE    118.12  3.000
 G5P  H12   C5F  H11X  106.96  3.000
 G5P  H12   C5F  C4F   108.11  3.000
 G5P  H11X  C5F  C4F   109.96  3.000
 G5P  H12   C5F  O5F   110.95  3.000
 G5P  H11X  C5F  O5F   111.52  3.000
 G5P  C4F   C5F  O5F   109.27  3.000
 G5P  H1    C4F  C3F   111.12  3.000
 G5P  H1    C4F  O4F   107.98  3.000
 G5P  C3F   C4F  O4F   105.76  3.000
 G5P  H1    C4F  C5F   109.38  3.000
 G5P  C3F   C4F  C5F   111.55  3.000
 G5P  O4F   C4F  C5F   110.95  3.000
 G5P  C1F   O4F  C4F   110.80  3.000
 G5P  H2    C1F  N9A   106.11  3.000
 G5P  H2    C1F  C2F   109.94  3.000
 G5P  N9A   C1F  C2F   113.84  3.000
 G5P  H2    C1F  O4F   111.82  3.000
 G5P  N9A   C1F  O4F   109.34  3.000
 G5P  C2F   C1F  O4F   105.90  3.000
 G5P  H2'   C2F  C3F   109.19  3.000
 G5P  H2'   C2F  O2F   111.61  3.000
 G5P  C3F   C2F  O2F   115.12  3.000
 G5P  H2'   C2F  C1F   109.29  3.000
 G5P  C3F   C2F  C1F   101.04  3.000
 G5P  O2F   C2F  C1F   110.01  3.000
 G5P  H3    O2F  C2F   108.81  3.000
 G5P  H3'   C3F  O3F   111.68  3.000
 G5P  H3'   C3F  C2F   111.90  3.000
 G5P  O3F   C3F  C2F   110.96  3.000
 G5P  H3'   C3F  C4F   111.88  3.000
 G5P  O3F   C3F  C4F   109.11  3.000
 G5P  C2F   C3F  C4F   100.81  3.000
 G5P  H4    O3F  C3F   107.82  3.000
 G5P  C8A   N9A  C4A   106.53  3.000
 G5P  C8A   N9A  C1F   127.48  3.000
 G5P  C4A   N9A  C1F   125.96  3.000
 G5P  C5A   C4A  N3A   126.40  3.000
 G5P  C5A   C4A  N9A   105.10  3.000
 G5P  N3A   C4A  N9A   128.49  3.000
 G5P  C2A   N3A  C4A   111.73  3.000
 G5P  H6    C2A  N1A   115.39  3.000
 G5P  H6    C2A  N3A   116.13  3.000
 G5P  N1A   C2A  N3A   128.48  3.000
 G5P  C6A   N1A  C2A   119.07  3.000
 G5P  C5A   C6A  N6A   122.72  3.000
 G5P  C5A   C6A  N1A   117.99  3.000
 G5P  N6A   C6A  N1A   119.28  3.000
 G5P  HN62  N6A  HN61  118.43  3.000
 G5P  HN62  N6A  C6A   120.37  3.000
 G5P  HN61  N6A  C6A   121.17  3.000
 G5P  N7A   C5A  C6A   132.90  3.000
 G5P  N7A   C5A  C4A   110.79  3.000
 G5P  C6A   C5A  C4A   116.31  3.000
 G5P  C8A   N7A  C5A   104.66  3.000
 G5P  H5    C8A  N7A   124.51  3.000
 G5P  H5    C8A  N9A   122.56  3.000
 G5P  N7A   C8A  N9A   112.91  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
 G5P  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 G5P  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 G5P  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 G5P  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 G5P  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 G5P  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 G5P  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 G5P  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 G5P  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 G5P  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 G5P  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 G5P  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 G5P  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 G5P  CONST_14  N3    C4   C5   C6      0.00   0.0  0
 G5P  CONST_15  N3    C2   N1   C6      0.00   0.0  0
 G5P  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 G5P  CONST_17  C4    N3   C2   N1      0.00   0.0  0
 G5P  CONST_18  C2A   N3A  C4A  N9A   180.00   0.0  0
 G5P  CONST_19  C6A   C5A  C4A  N9A   180.00   0.0  0
 G5P  CONST_20  N7A   C5A  C4A  N9A     0.00   0.0  0
 G5P  CONST_21  C5A   N7A  C8A  N9A     0.00   0.0  0
 G5P  CONST_22  N7A   C8A  N9A  C4A     0.00   0.0  0
 G5P  CONST_23  N1A   C2A  N3A  C4A     0.00   0.0  0
 G5P  CONST_24  N1A   C6A  C5A  C4A     0.00   0.0  0
 G5P  CONST_25  C8A   N7A  C5A  C4A     0.00   0.0  0
 G5P  CONST_26  C8A   N9A  C4A  N3A   180.00   0.0  0
 G5P  CONST_27  C6A   C5A  C4A  N3A     0.00   0.0  0
 G5P  CONST_28  N7A   C5A  C4A  N3A   180.00   0.0  0
 G5P  CONST_29  C6A   N1A  C2A  N3A     0.00   0.0  0
 G5P  CONST_30  C5A   C4A  N3A  C2A     0.00   0.0  0
 G5P  CONST_31  C5A   C6A  N1A  C2A     0.00   0.0  0
 G5P  CONST_32  N7A   C5A  C6A  N1A   180.00   0.0  0
 G5P  CONST_33  C8A   N7A  C5A  C6A   180.00   0.0  0
 G5P  CONST_34  C8A   N9A  C4A  C5A     0.00   0.0  0
 G5P  CONST_35  N7    C8   N9   C1'   180.00   0.0  0
 G5P  CONST_36  C5    C4   N9   C1'   180.00   0.0  0
 G5P  CONST_37  N3    C4   N9   C1'     0.00   0.0  0
 G5P  CONST_38  N3A   C4A  N9A  C1F     0.00   0.0  0
 G5P  CONST_39  C5A   C4A  N9A  C1F   180.00   0.0  0
 G5P  CONST_40  N7A   C8A  N9A  C1F   180.00   0.0  0
 G5P  CONST_41  O6    C6   C5   N7      0.00   0.0  0
 G5P  CONST_42  N2    C2   N1   C6    180.00   0.0  0
 G5P  CONST_43  C4    C5   C6   O6    180.00   0.0  0
 G5P  CONST_44  C2    N1   C6   O6    180.00   0.0  0
 G5P  CONST_45  C4    N3   C2   N2    180.00   0.0  0
 G5P  CONST_46  N6A   C6A  C5A  C4A   180.00   0.0  0
 G5P  CONST_47  N6A   C6A  N1A  C2A   180.00   0.0  0
 G5P  CONST_48  N7A   C5A  C6A  N6A     0.00   0.0  0
 G5P  CONST_49  H8    C8   N9   C1'     0.00   0.0  0
 G5P  CONST_50  HN1   N1   C6   C5    180.00   0.0  0
 G5P  CONST_51  H5    C8A  N9A  C1F     0.00   0.0  0
 G5P  CONST_52  H6    C2A  N3A  C4A   180.00   0.0  0
 G5P  CONST_53  HN21  N2   C2   N1    180.00   0.0  0
 G5P  CONST_55  HN61  N6A  C6A  N1A   180.00   0.0  0
 G5P  CONST_56  HN62  N6A  C6A  N1A     0.00   0.0  0
 G5P  Var_01    C4F   C5F  O5F  PE   -147.49  30.0  3
 G5P  Var_02    C4'   C5'  O5'  PA   -139.94  30.0  3
 G5P  Var_03    O1D   PD   O3D  PE    -98.07  30.0  1
 G5P  Var_04    O5F   PE   O3D  PD    157.87  30.0  1
 G5P  Var_05    O1G   PG   O3G  PD    127.34  30.0  2
 G5P  Var_06    O1B   PB   O3B  PG     97.30  30.0  1
 G5P  Var_07    O1A   PA   O3A  PB     36.36  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
 G5P  chir_06  C4'  C5'  O4'  C3'  negativ
 G5P  chir_07  C3'  O3'  C4'  C2'  positiv
 G5P  chir_08  C2'  O2'  C3'  C1'  positiv
 G5P  chir_09  C1'  O4'  N9   C2'  negativ
 G5P  chir_10  C4F  C5F  O4F  C3F  negativ
 G5P  chir_11  C1F  O4F  N9A  C2F  negativ
 G5P  chir_12  C2F  O2F  C1F  C3F  negativ
 G5P  chir_13  C3F  O3F  C4F  C2F  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
 G5P  plan-1  C2    0.020
 G5P  plan-1  N2    0.020
 G5P  plan-1  HN21  0.020
 G5P  plan-1  HN22  0.020
 G5P  plan-2  C1'   0.020
 G5P  plan-2  N9    0.020
 G5P  plan-2  C8    0.020
 G5P  plan-2  N7    0.020
 G5P  plan-2  C5    0.020
 G5P  plan-2  C6    0.020
 G5P  plan-2  O6    0.020
 G5P  plan-2  N1    0.020
 G5P  plan-2  C2    0.020
 G5P  plan-2  N2    0.020
 G5P  plan-2  N3    0.020
 G5P  plan-2  C4    0.020
 G5P  plan-2  H8    0.020
 G5P  plan-2  HN1   0.020
 G5P  plan-3  C1F   0.020
 G5P  plan-3  N9A   0.020
 G5P  plan-3  C4A   0.020
 G5P  plan-3  N3A   0.020
 G5P  plan-3  C2A   0.020
 G5P  plan-3  N1A   0.020
 G5P  plan-3  C6A   0.020
 G5P  plan-3  N6A   0.020
 G5P  plan-3  C5A   0.020
 G5P  plan-3  N7A   0.020
 G5P  plan-3  C8A   0.020
 G5P  plan-3  H6    0.020
 G5P  plan-3  H5    0.020
 G5P  plan-4  C6A   0.020
 G5P  plan-4  N6A   0.020
 G5P  plan-4  HN61  0.020
 G5P  plan-4  HN62  0.020

