# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 17 18:54:48 2022
#   Inital geometry file: a 210 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NCc5c(O)c(C)ncc5CO[P](O)(O)=O
#
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
 G4M  G4M  '[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S,5S,6R)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)'  ligand  85  53  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G4M
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
 G4M  OP3   O  OP    -1  -0.859  73.3515  53.9769  5.1029
 G4M  PL    P  P      0   1.301  73.0677  54.3678  3.6295
 G4M  OP1   O  OP    -1  -0.869  72.2569  55.6480  3.5154
 G4M  OP2   O  O      0  -0.866  74.2629  54.2197  2.7095
 G4M  OP4   O  O2     0  -0.639  72.0473  53.1233  3.0686
 G4M  C5B   C  CH2    0  -0.231  70.7702  53.0427  3.6345
 G4M  C5L   C  CR6    0  -0.022  70.1677  51.6909  3.3552
 G4M  C6L   C  CR16   0  -0.153  69.2136  51.5857  2.3507
 G4M  N1L   N  N      0  -0.409  68.5963  50.4610  2.0227
 G4M  C2L   C  CR6    0   0.115  68.8872  49.3526  2.6907
 G4M  C2A   C  CH3    0  -0.781  68.1479  48.0987  2.3245
 G4M  C3L   C  CR6    0   0.256  69.8409  49.3546  3.7157
 G4M  O3L   O  OH1    0  -0.617  70.1263  48.2436  4.4253
 G4M  C4L   C  CR6    0   0.116  70.5140  50.5306  4.0529
 G4M  C4A   C  CH2    0  -0.402  71.5275  50.4961  5.1734
 G4M  N4A   N  NH1    0  -0.597  72.6795  49.6569  4.8602
 G4M  C4G   C  CH1    0  -0.168  73.9165  50.3682  4.5962
 G4M  C5G   C  CH1    0   0.048  74.9051  49.3658  3.9701
 G4M  C6G   C  CH3    0  -0.680  74.6575  49.1746  2.4891
 G4M  O5G   O  O2     0  -0.499  76.2483  49.8027  4.1245
 G4M  C3G   C  CH1    0   0.024  74.5436  51.0739  5.8311
 G4M  O3G   O  OH1    0  -0.740  75.1710  52.2747  5.5117
 G4M  C2G   C  CH1    0  -0.036  75.5689  50.1270  6.4313
 G4M  O2G   O  OH1    0  -0.674  76.0320  50.6275  7.6596
 G4M  C1G   C  CH1    0   0.267  76.7120  49.9520  5.4305
 G4M  O1G   O  O2     0  -0.639  77.4776  48.8310  5.8164
 G4M  P2    P  P      0   1.346  79.1119  48.9457  6.0218
 G4M  O3P   O  O      0  -0.781  79.7363  49.6415  4.8552
 G4M  O4P   O  OP    -1  -0.768  79.5495  47.5897  6.4627
 G4M  OPP   O  O2     0  -0.750  79.1260  49.9289  7.3484
 G4M  P     P  P      0   1.381  79.8731  51.3703  7.6099
 G4M  O1P   O  O      0  -0.786  81.3333  51.2644  7.3047
 G4M  O2P   O  OP    -1  -0.772  79.3818  51.8233  8.9516
 G4M  O5'   O  O2     0  -0.624  79.1185  52.3387  6.5248
 G4M  C5'   C  CH2    0  -0.173  79.6570  52.7461  5.2904
 G4M  C4'   C  CH1    0  -0.009  79.7247  54.2565  5.2273
 G4M  O4'   O  O2     0  -0.490  78.4238  54.8196  5.4057
 G4M  C3'   C  CH1    0  -0.040  80.6097  54.9066  6.2917
 G4M  O3'   O  OH1    0  -0.678  81.1253  56.1461  5.8643
 G4M  C2'   C  CH1    0  -0.053  79.6151  55.2161  7.4101
 G4M  O2'   O  OH1    0  -0.653  79.9952  56.2261  8.2906
 G4M  C1'   C  CH1    0   0.209  78.3412  55.5326  6.6083
 G4M  N9    N  NR5    0  -0.550  77.1163  55.2096  7.2991
 G4M  C8    C  CR15   0   0.076  76.8625  54.2023  8.2035
 G4M  N7    N  N      0  -0.451  75.6241  54.1732  8.5880
 G4M  C4    C  CR56   0   0.500  75.9246  55.8391  7.0892
 G4M  C5    C  CR56   0  -0.088  75.0163  55.1930  7.9010
 G4M  C6    C  CR6    0   0.510  73.6545  55.6102  7.8721
 G4M  O6    O  O      0  -0.474  72.7019  55.1557  8.4827
 G4M  N3    N  N      0  -0.517  75.7084  56.8609  6.2492
 G4M  C2    C  CR6    0   0.682  74.4619  57.2619  6.2351
 G4M  N1    N  NR16   0  -0.724  73.4930  56.7083  7.0193
 G4M  N2    N  NH2    0  -0.835  74.0906  58.2515  5.4108
 G4M  H5B1  H  HCH2   0   0.195  70.0983  53.8045  3.2169
 G4M  H5B2  H  HCH2   0   0.187  70.7869  53.2185  4.7174
 G4M  H6L   H  HCR6   0   0.243  68.9313  52.4701  1.7870
 G4M  H2A1  H  HCH3   0   0.253  68.8203  47.2978  2.0061
 G4M  H2A2  H  HCH3   0   0.252  67.5543  47.7128  3.1582
 G4M  H2A3  H  HCH3   0   0.266  67.4636  48.3012  1.5039
 G4M  HO3L  H  HOH1   0   0.480  69.5534  47.5115  4.1723
 G4M  H4A1  H  HCH2   0   0.249  71.8365  51.5138  5.4197
 G4M  H4A2  H  HCH2   0   0.247  71.0347  50.1130  6.0703
 G4M  HN4A  H  HNH1   0   0.344  72.8183  48.9711  5.5901
 G4M  H4G   H  HCH1   0   0.245  73.6939  51.1440  3.8579
 G4M  H5G   H  HCH1   0   0.205  74.7685  48.3921  4.4650
 G4M  H6G1  H  HCH3   0   0.224  74.8359  50.1008  1.9399
 G4M  H6G2  H  HCH3   0   0.232  75.2957  48.3952  2.0711
 G4M  H6G3  H  HCH3   0   0.228  73.6204  48.8822  2.3278
 G4M  H3G   H  HCH1   0   0.204  73.7425  51.2243  6.5755
 G4M  HO3G  H  HOH1   0   0.462  74.4515  52.9683  5.3182
 G4M  H2G   H  HCH1   0   0.200  75.0826  49.1492  6.5849
 G4M  HO2G  H  HOH1   0   0.443  76.7772  50.0921  7.9532
 G4M  H1G   H  HCH1   0   0.223  77.3256  50.8557  5.4402
 G4M  H5'1  H  HCH2   0   0.222  79.0169  52.3786  4.4839
 G4M  H5'2  H  HCH2   0   0.216  80.6549  52.3382  5.1165
 G4M  H4'   H  HCH1   0   0.247  80.0878  54.5218  4.2270
 G4M  H3'   H  HCH1   0   0.247  81.4063  54.2309  6.6255
 G4M  HO3'  H  HOH1   0   0.462  81.8169  55.9928  5.2129
 G4M  H2'   H  HCH1   0   0.272  79.4828  54.3158  8.0082
 G4M  HO2'  H  HOH1   0   0.446  80.3759  56.9477  7.7759
 G4M  H1'   H  HCH1   0   0.243  78.2921  56.6077  6.4024
 G4M  H8    H  HCR5   0   0.291  77.6297  53.5206  8.5396
 G4M  HN1   H  HNR6   0   0.418  72.5435  57.0446  6.9207
 G4M  HN21  H  HNH2   0   0.412  73.1938  58.6983  5.4923
 G4M  HN22  H  HNH2   0   0.409  74.8123  58.7618  4.9316

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
 G4M  C2A  C2L   single    1.501  0.020  1.501
 G4M  C2L  N1L   aromatic  1.326  0.020  1.326
 G4M  C2L  C3L   aromatic  1.400  0.020  1.400
 G4M  O3L  C3L   single    1.349  0.020  1.349
 G4M  N1L  C6L   aromatic  1.324  0.020  1.324
 G4M  C3L  C4L   aromatic  1.396  0.020  1.396
 G4M  C6L  C5L   aromatic  1.389  0.020  1.389
 G4M  C6G  C5G   single    1.514  0.020  1.514
 G4M  C4L  C5L   aromatic  1.397  0.020  1.397
 G4M  C4L  C4A   single    1.511  0.020  1.511
 G4M  N4A  C4A   single    1.459  0.020  1.459
 G4M  N4A  C4G   single    1.451  0.020  1.451
 G4M  C5L  C5B   single    1.506  0.020  1.506
 G4M  C4G  C5G   single    1.541  0.020  1.541
 G4M  C4G  C3G   single    1.554  0.020  1.554
 G4M  C5G  O5G   single    1.421  0.020  1.421
 G4M  OP4  C5B   single    1.399  0.020  1.399
 G4M  OP4  PL    single    1.704  0.020  1.704
 G4M  O5G  C1G   single    1.394  0.020  1.394
 G4M  OP2  PL    deloc     1.516  0.020  1.516
 G4M  O3G  C3G   single    1.392  0.020  1.392
 G4M  C3G  C2G   single    1.519  0.020  1.519
 G4M  PL   OP3   deloc     1.550  0.020  1.550
 G4M  PL   OP1   deloc     1.520  0.020  1.520
 G4M  O3P  P2    deloc     1.495  0.020  1.495
 G4M  C1G  C2G   single    1.529  0.020  1.529
 G4M  C1G  O1G   single    1.411  0.020  1.411
 G4M  C2G  O2G   single    1.405  0.020  1.405
 G4M  O4'  C4'   single    1.429  0.020  1.429
 G4M  O4'  C1'   single    1.401  0.020  1.401
 G4M  C4'  C5'   single    1.513  0.020  1.513
 G4M  C4'  C3'   single    1.529  0.020  1.529
 G4M  C5'  O5'   single    1.407  0.020  1.407
 G4M  O1G  P2    single    1.651  0.020  1.651
 G4M  P2   OPP   single    1.651  0.020  1.651
 G4M  P2   O4P   deloc     1.492  0.020  1.492
 G4M  OPP  P     single    1.644  0.020  1.644
 G4M  O3'  C3'   single    1.409  0.020  1.409
 G4M  C1'  N9    single    1.443  0.020  1.443
 G4M  C1'  C2'   single    1.538  0.020  1.538
 G4M  O5'  P     single    1.638  0.020  1.638
 G4M  C3'  C2'   single    1.528  0.020  1.528
 G4M  N9   C4    aromatic  1.364  0.020  1.364
 G4M  N9   C8    aromatic  1.377  0.020  1.377
 G4M  N3   C4    single    1.340  0.020  1.340
 G4M  N3   C2    double    1.310  0.020  1.310
 G4M  C4   C5    aromatic  1.379  0.020  1.379
 G4M  C8   N7    aromatic  1.297  0.020  1.297
 G4M  N2   C2    single    1.340  0.020  1.340
 G4M  P    O1P   deloc     1.495  0.020  1.495
 G4M  P    O2P   deloc     1.499  0.020  1.499
 G4M  C2   N1    single    1.364  0.020  1.364
 G4M  C5   N7    aromatic  1.372  0.020  1.372
 G4M  C5   C6    single    1.425  0.020  1.425
 G4M  C2'  O2'   single    1.393  0.020  1.393
 G4M  N1   C6    single    1.400  0.020  1.400
 G4M  C6   O6    double    1.219  0.020  1.219
 G4M  C5B  H5B1  single    0.970  0.020  1.090
 G4M  C5B  H5B2  single    0.970  0.020  1.090
 G4M  C6L  H6L   single    0.930  0.020  1.080
 G4M  C2A  H2A1  single    0.970  0.020  1.090
 G4M  C2A  H2A2  single    0.970  0.020  1.090
 G4M  C2A  H2A3  single    0.970  0.020  1.090
 G4M  O3L  HO3L  single    0.850  0.020  0.980
 G4M  C4A  H4A1  single    0.970  0.020  1.090
 G4M  C4A  H4A2  single    0.970  0.020  1.090
 G4M  N4A  HN4A  single    0.890  0.020  1.040
 G4M  C4G  H4G   single    0.970  0.020  1.090
 G4M  C5G  H5G   single    0.970  0.020  1.090
 G4M  C6G  H6G1  single    0.970  0.020  1.090
 G4M  C6G  H6G2  single    0.970  0.020  1.090
 G4M  C6G  H6G3  single    0.970  0.020  1.090
 G4M  C3G  H3G   single    0.970  0.020  1.090
 G4M  O3G  HO3G  single    0.850  0.020  0.980
 G4M  C2G  H2G   single    0.970  0.020  1.090
 G4M  O2G  HO2G  single    0.850  0.020  0.980
 G4M  C1G  H1G   single    0.970  0.020  1.090
 G4M  C5'  H5'1  single    0.970  0.020  1.090
 G4M  C5'  H5'2  single    0.970  0.020  1.090
 G4M  C4'  H4'   single    0.970  0.020  1.090
 G4M  C3'  H3'   single    0.970  0.020  1.090
 G4M  O3'  HO3'  single    0.850  0.020  0.980
 G4M  C2'  H2'   single    0.970  0.020  1.090
 G4M  O2'  HO2'  single    0.850  0.020  0.980
 G4M  C1'  H1'   single    0.970  0.020  1.090
 G4M  C8   H8    single    0.930  0.020  1.080
 G4M  N1   HN1   single    0.860  0.020  1.020
 G4M  N2   HN21  single    0.890  0.020  1.040
 G4M  N2   HN22  single    0.890  0.020  1.040

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
 G4M  OP4   PL   OP2   101.60  3.000
 G4M  OP2   PL   OP1   117.22  3.000
 G4M  OP4   PL   OP1   105.72  3.000
 G4M  OP1   PL   OP3   112.42  3.000
 G4M  OP2   PL   OP3   114.07  3.000
 G4M  OP4   PL   OP3   103.78  3.000
 G4M  C5B   OP4  PL    117.09  3.000
 G4M  H5B2  C5B  H5B1  105.87  3.000
 G4M  H5B2  C5B  C5L   109.44  3.000
 G4M  H5B1  C5B  C5L   107.90  3.000
 G4M  H5B2  C5B  OP4   112.09  3.000
 G4M  H5B1  C5B  OP4   111.38  3.000
 G4M  C5L   C5B  OP4   109.99  3.000
 G4M  C4L   C5L  C6L   117.92  3.000
 G4M  C4L   C5L  C5B   123.61  3.000
 G4M  C6L   C5L  C5B   118.47  3.000
 G4M  H6L   C6L  N1L   116.23  3.000
 G4M  H6L   C6L  C5L   119.48  3.000
 G4M  N1L   C6L  C5L   124.30  3.000
 G4M  C2L   N1L  C6L   118.87  3.000
 G4M  C3L   C2L  C2A   121.02  3.000
 G4M  C3L   C2L  N1L   121.13  3.000
 G4M  C2A   C2L  N1L   117.85  3.000
 G4M  H2A3  C2A  H2A2  107.42  3.000
 G4M  H2A3  C2A  H2A1  107.68  3.000
 G4M  H2A2  C2A  H2A1  107.30  3.000
 G4M  H2A3  C2A  C2L   109.79  3.000
 G4M  H2A2  C2A  C2L   112.10  3.000
 G4M  H2A1  C2A  C2L   112.34  3.000
 G4M  C4L   C3L  O3L   117.69  3.000
 G4M  C4L   C3L  C2L   120.42  3.000
 G4M  O3L   C3L  C2L   121.88  3.000
 G4M  HO3L  O3L  C3L   111.22  3.000
 G4M  C4A   C4L  C3L   118.89  3.000
 G4M  C4A   C4L  C5L   123.73  3.000
 G4M  C3L   C4L  C5L   117.34  3.000
 G4M  H4A2  C4A  H4A1  105.62  3.000
 G4M  H4A2  C4A  N4A   109.30  3.000
 G4M  H4A1  C4A  N4A   111.16  3.000
 G4M  H4A2  C4A  C4L   108.30  3.000
 G4M  H4A1  C4A  C4L   109.62  3.000
 G4M  N4A   C4A  C4L   112.55  3.000
 G4M  HN4A  N4A  C4G   110.29  3.000
 G4M  HN4A  N4A  C4A   110.10  3.000
 G4M  C4G   N4A  C4A   115.48  3.000
 G4M  H4G   C4G  C3G   107.23  3.000
 G4M  H4G   C4G  C5G   108.52  3.000
 G4M  C3G   C4G  C5G   111.06  3.000
 G4M  H4G   C4G  N4A   107.27  3.000
 G4M  C3G   C4G  N4A   114.95  3.000
 G4M  C5G   C4G  N4A   107.58  3.000
 G4M  H5G   C5G  O5G   109.90  3.000
 G4M  H5G   C5G  C6G   107.93  3.000
 G4M  O5G   C5G  C6G   107.44  3.000
 G4M  H5G   C5G  C4G   108.25  3.000
 G4M  O5G   C5G  C4G   111.24  3.000
 G4M  C6G   C5G  C4G   112.01  3.000
 G4M  H6G3  C6G  H6G2  107.97  3.000
 G4M  H6G3  C6G  H6G1  107.99  3.000
 G4M  H6G2  C6G  H6G1  108.55  3.000
 G4M  H6G3  C6G  C5G   109.54  3.000
 G4M  H6G2  C6G  C5G   111.68  3.000
 G4M  H6G1  C6G  C5G   111.00  3.000
 G4M  C1G   O5G  C5G   116.69  3.000
 G4M  H3G   C3G  C2G   107.96  3.000
 G4M  H3G   C3G  O3G   111.36  3.000
 G4M  C2G   C3G  O3G   108.91  3.000
 G4M  H3G   C3G  C4G   107.75  3.000
 G4M  C2G   C3G  C4G   107.65  3.000
 G4M  O3G   C3G  C4G   113.03  3.000
 G4M  HO3G  O3G  C3G   108.23  3.000
 G4M  H2G   C2G  C1G   108.62  3.000
 G4M  H2G   C2G  O2G   109.84  3.000
 G4M  C1G   C2G  O2G   111.50  3.000
 G4M  H2G   C2G  C3G   108.06  3.000
 G4M  O2G   C2G  C3G   110.23  3.000
 G4M  C1G   C2G  C3G   108.50  3.000
 G4M  HO2G  O2G  C2G   108.87  3.000
 G4M  H1G   C1G  O1G   110.49  3.000
 G4M  H1G   C1G  C2G   108.62  3.000
 G4M  O1G   C1G  C2G   108.51  3.000
 G4M  H1G   C1G  O5G   106.48  3.000
 G4M  O1G   C1G  O5G   110.59  3.000
 G4M  C2G   C1G  O5G   112.13  3.000
 G4M  P2    O1G  C1G   121.05  3.000
 G4M  OPP   P2   O4P   107.54  3.000
 G4M  O4P   P2   O3P   122.09  3.000
 G4M  OPP   P2   O3P   110.26  3.000
 G4M  O4P   P2   O1G   105.31  3.000
 G4M  OPP   P2   O1G    98.61  3.000
 G4M  O3P   P2   O1G   110.41  3.000
 G4M  P     OPP  P2    130.81  3.000
 G4M  O5'   P    O2P   105.26  3.000
 G4M  O2P   P    O1P   121.61  3.000
 G4M  O5'   P    O1P   110.88  3.000
 G4M  O2P   P    OPP   104.97  3.000
 G4M  O1P   P    OPP   110.43  3.000
 G4M  O5'   P    OPP   101.74  3.000
 G4M  C5'   O5'  P     125.16  3.000
 G4M  H5'2  C5'  H5'1  106.98  3.000
 G4M  H5'2  C5'  C4'   108.99  3.000
 G4M  H5'1  C5'  C4'   109.33  3.000
 G4M  H5'2  C5'  O5'   112.41  3.000
 G4M  H5'1  C5'  O5'   109.01  3.000
 G4M  C4'   C5'  O5'   110.04  3.000
 G4M  H4'   C4'  C3'   109.90  3.000
 G4M  H4'   C4'  O4'   108.66  3.000
 G4M  C3'   C4'  O4'   105.82  3.000
 G4M  H4'   C4'  C5'   107.11  3.000
 G4M  C3'   C4'  C5'   114.91  3.000
 G4M  O4'   C4'  C5'   110.33  3.000
 G4M  C1'   O4'  C4'   111.20  3.000
 G4M  H3'   C3'  C2'   112.01  3.000
 G4M  H3'   C3'  O3'   111.63  3.000
 G4M  C2'   C3'  O3'   106.38  3.000
 G4M  H3'   C3'  C4'   111.74  3.000
 G4M  C2'   C3'  C4'   102.63  3.000
 G4M  O3'   C3'  C4'   112.00  3.000
 G4M  HO3'  O3'  C3'   109.16  3.000
 G4M  H2'   C2'  C1'   110.85  3.000
 G4M  H2'   C2'  O2'   106.58  3.000
 G4M  C1'   C2'  O2'   113.98  3.000
 G4M  H2'   C2'  C3'   108.27  3.000
 G4M  O2'   C2'  C3'   115.58  3.000
 G4M  C1'   C2'  C3'   101.49  3.000
 G4M  HO2'  O2'  C2'   108.23  3.000
 G4M  H1'   C1'  N9    105.76  3.000
 G4M  H1'   C1'  C2'   109.69  3.000
 G4M  N9    C1'  C2'   114.05  3.000
 G4M  H1'   C1'  O4'   109.93  3.000
 G4M  C2'   C1'  O4'   107.10  3.000
 G4M  N9    C1'  O4'   110.32  3.000
 G4M  C4    N9   C8    106.11  3.000
 G4M  C8    N9   C1'   129.38  3.000
 G4M  C4    N9   C1'   124.38  3.000
 G4M  H8    C8   N7    124.88  3.000
 G4M  H8    C8   N9    122.35  3.000
 G4M  N7    C8   N9    112.77  3.000
 G4M  C5    N7   C8    104.95  3.000
 G4M  N3    C4   C5    128.31  3.000
 G4M  C5    C4   N9    105.58  3.000
 G4M  N3    C4   N9    126.10  3.000
 G4M  C6    C5   C4    118.72  3.000
 G4M  C6    C5   N7    130.66  3.000
 G4M  C4    C5   N7    110.57  3.000
 G4M  N1    C6   O6    120.49  3.000
 G4M  O6    C6   C5    128.86  3.000
 G4M  N1    C6   C5    110.64  3.000
 G4M  C2    N3   C4    113.18  3.000
 G4M  N2    C2   N1    117.16  3.000
 G4M  N1    C2   N3    123.08  3.000
 G4M  N2    C2   N3    119.76  3.000
 G4M  HN1   N1   C2    118.39  3.000
 G4M  HN1   N1   C6    115.36  3.000
 G4M  C2    N1   C6    125.93  3.000
 G4M  HN22  N2   HN21  116.96  3.000
 G4M  HN22  N2   C2    117.97  3.000
 G4M  HN21  N2   C2    121.70  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
 G4M  CONST_01  C2L   N1L  C6L  C5L     0.00   0.0  0
 G4M  CONST_02  C2L   C3L  C4L  C5L     0.00   0.0  0
 G4M  CONST_03  C3L   C2L  N1L  C6L     0.00   0.0  0
 G4M  CONST_04  C3L   C4L  C5L  C6L     0.00   0.0  0
 G4M  CONST_05  C4L   C3L  C2L  N1L     0.00   0.0  0
 G4M  CONST_06  C4L   C5L  C6L  N1L     0.00   0.0  0
 G4M  CONST_07  N7    C5   C4   N9      0.00   0.0  0
 G4M  CONST_08  C5    N7   C8   N9      0.00   0.0  0
 G4M  CONST_09  C5    C4   N9   C8      0.00   0.0  0
 G4M  CONST_10  C4    C5   N7   C8      0.00   0.0  0
 G4M  CONST_11  C4    N9   C8   N7      0.00   0.0  0
 G4M  CONST_12  N3    C4   N9   C1'     0.00   0.0  0
 G4M  CONST_13  C5    C4   N9   C1'   180.00   0.0  0
 G4M  CONST_14  N7    C8   N9   C1'   180.00   0.0  0
 G4M  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 G4M  CONST_16  C2    N1   C6   C5      0.00   0.0  0
 G4M  CONST_17  N3    C2   N1   C6      0.00   0.0  0
 G4M  CONST_18  N1L   C6L  C5L  C5B   180.00   0.0  0
 G4M  CONST_19  C3L   C4L  C5L  C5B   180.00   0.0  0
 G4M  CONST_20  O3L   C3L  C4L  C5L   180.00   0.0  0
 G4M  CONST_21  C2A   C2L  N1L  C6L   180.00   0.0  0
 G4M  CONST_22  C4A   C4L  C5L  C6L   180.00   0.0  0
 G4M  CONST_23  O3L   C3L  C2L  N1L   180.00   0.0  0
 G4M  CONST_24  C4A   C4L  C3L  C2L   180.00   0.0  0
 G4M  CONST_25  C4L   C3L  C2L  C2A   180.00   0.0  0
 G4M  CONST_26  N2    C2   N3   C4    180.00   0.0  0
 G4M  CONST_27  N2    C2   N1   C6    180.00   0.0  0
 G4M  CONST_28  C2    N1   C6   O6    180.00   0.0  0
 G4M  CONST_29  H6L   C6L  N1L  C2L   180.00   0.0  0
 G4M  CONST_30  H8    C8   N9   C1'     0.00   0.0  0
 G4M  CONST_31  HN1   N1   C6   C5    180.00   0.0  0
 G4M  CONST_32  HN21  N2   C2   N3    180.00   0.0  0
 G4M  CONST_33  HN22  N2   C2   N3      0.00   0.0  0
 G4M  Var_01    C6L   C5L  C5B  OP4  -102.29  30.0  1
 G4M  Var_02    N4A   C4A  C4L  C5L  -117.36  30.0  2
 G4M  Var_03    C4G   N4A  C4A  C4L   108.22  30.0  1
 G4M  Var_04    H2A1  C2A  C2L  N1L   121.13  30.0  2
 G4M  Var_05    C5L   C5B  OP4  PL   -163.04  30.0  3
 G4M  Var_06    O3P   P2   O1G  C1G   -48.09  30.0  3
 G4M  Var_07    C4'   C5'  O5'  P    -121.35  30.0  3
 G4M  Var_08    O5'   P    OPP  P2     64.67  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
 G4M  chir_01  C4G  N4A  C5G  C3G  positiv
 G4M  chir_02  C5G  O5G  C4G  C6G  negativ
 G4M  chir_03  C3G  O3G  C2G  C4G  positiv
 G4M  chir_04  C2G  O2G  C3G  C1G  negativ
 G4M  chir_05  C1G  O5G  O1G  C2G  positiv
 G4M  chir_08  C4'  O4'  C5'  C3'  positiv
 G4M  chir_09  C3'  O3'  C4'  C2'  positiv
 G4M  chir_10  C2'  O2'  C3'  C1'  positiv
 G4M  chir_11  C1'  O4'  N9   C2'  negativ

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
 G4M  plan-1  C5B   0.020
 G4M  plan-1  C5L   0.020
 G4M  plan-1  C6L   0.020
 G4M  plan-1  N1L   0.020
 G4M  plan-1  C2L   0.020
 G4M  plan-1  C2A   0.020
 G4M  plan-1  C3L   0.020
 G4M  plan-1  O3L   0.020
 G4M  plan-1  C4L   0.020
 G4M  plan-1  C4A   0.020
 G4M  plan-1  H6L   0.020
 G4M  plan-2  C1'   0.020
 G4M  plan-2  N9    0.020
 G4M  plan-2  C8    0.020
 G4M  plan-2  N7    0.020
 G4M  plan-2  C4    0.020
 G4M  plan-2  C5    0.020
 G4M  plan-2  C6    0.020
 G4M  plan-2  O6    0.020
 G4M  plan-2  N3    0.020
 G4M  plan-2  C2    0.020
 G4M  plan-2  N1    0.020
 G4M  plan-2  N2    0.020
 G4M  plan-2  H8    0.020
 G4M  plan-2  HN1   0.020
 G4M  plan-2  HN21  0.020
 G4M  plan-2  HN22  0.020

