# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:34:45 2022
#   Inital geometry file: a 223 line input string
#   Ligand name: [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O)[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
 C7G  C7G  '[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate'  ligand  93  62  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_C7G
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
 C7G  N    N  N      0  -0.506  -4.1030   3.7256  -1.7234
 C7G  C    C  CR16   0   0.056  -4.3962   2.8105  -2.6386
 C7G  O    O  O2     0  -0.472  -3.0720  -2.4415  -1.1156
 C7G  O22  O  OP    -1  -1.001  -2.6789   7.6726   2.7637
 C7G  P3   P  P      0   1.220  -2.1800   7.5356   1.3383
 C7G  O20  O  O      0  -0.794  -3.1962   6.9281   0.3571
 C7G  O21  O  OP    -1  -0.979  -1.4431   8.7337   0.7680
 C7G  O19  O  O2     0  -0.768  -0.9328   6.3548   1.4100
 C7G  O17  O  O      0  -0.770  -1.9640   4.4607   2.8798
 C7G  O18  O  OP    -1  -0.921   0.1345   5.7496   3.6623
 C7G  C24  C  CH2    0  -0.175   0.2481   2.8739   1.8458
 C7G  C23  C  CH1    0  -0.065   1.1212   2.2070   0.8151
 C7G  O14  O  O2     0  -0.503   2.4763   2.6588   0.9613
 C7G  C20  C  CH1    0   0.132   3.3608   1.6631   0.5725
 C7G  N8   N  NR5    0  -0.550   4.2101   2.1704  -0.4989
 C7G  C16  C  CR56   0   0.485   5.4223   1.6824  -0.8893
 C7G  N6   N  N      0  -0.461   6.1073   0.6379  -0.4145
 C7G  C15  C  CR16   0   0.072   7.2657   0.4776  -1.0364
 C7G  C19  C  CR15   0   0.146   3.9503   3.2440  -1.3069
 C7G  N9   N  N      0  -0.413   4.8953   3.4815  -2.1687
 C7G  C17  C  CR56   0   0.072   5.8305   2.5141  -1.9217
 C7G  C18  C  CR6    0   0.391   7.0832   2.2386  -2.4998
 C7G  N7   N  NH2    0  -0.804   7.5882   2.9616  -3.4974
 C7G  N5   N  N      0  -0.498   7.7820   1.2023  -2.0204
 C7G  C22  C  CH1    0   0.038   1.2092   0.6851   0.9103
 C7G  O15  O  OH1    0  -0.671   1.3934   0.2130   2.2159
 C7G  C21  C  CH1    0   0.029   2.5052   0.4646   0.1327
 C7G  O13  O  O2     0  -0.460   3.1892  -0.7157   0.4001
 C7G  C12  C  CH1    0   0.236   3.0533  -1.7774  -0.4914
 C7G  O10  O  O2     0  -0.556   2.4192  -2.8557   0.1409
 C7G  C13  C  CH1    0  -0.039   4.4438  -2.2831  -0.9277
 C7G  O12  O  OH1    0  -0.659   5.4043  -2.0972   0.0699
 C7G  C14  C  CH1    0   0.041   4.1834  -3.7769  -1.0857
 C7G  O11  O  OH1    0  -0.669   3.5068  -4.0450  -2.2907
 C7G  C11  C  CH1    0  -0.046   3.2316  -4.0250   0.0775
 C7G  C10  C  CH2    0  -0.106   2.3725  -5.2577  -0.0693
 C7G  O8   O  O2     0  -0.588   1.7052  -5.4929   1.1570
 C7G  P1   P  P      0   1.372   0.5002  -6.6042   1.2026
 C7G  O7   O  O      0  -0.833   0.2192  -6.8595   2.6477
 C7G  O9   O  OP    -1  -0.811   0.8062  -7.7131   0.2467
 C7G  O6   O  O2     0  -0.666  -0.6900  -5.6529   0.5699
 C7G  P    P  P      0   1.318  -2.2896  -5.9431   0.7706
 C7G  O4   O  OP    -1  -0.857  -2.8225  -5.1761   1.9422
 C7G  O5   O  O      0  -0.808  -2.5577  -7.4114   0.6515
 C7G  O3   O  O2     0  -0.567  -2.7249  -5.1856  -0.6252
 C7G  C8   C  CH1    0  -0.119  -4.0109  -3.1672  -0.3105
 C7G  C7   C  CH1    0   0.001  -5.3504  -2.4299  -0.4877
 C7G  O2   O  OH1    0  -0.703  -6.4334  -3.3199  -0.5051
 C7G  C6   C  CH1    0   0.021  -5.1634  -1.6796  -1.8124
 C7G  O1   O  OH1    0  -0.685  -5.3822  -2.5129  -2.9162
 C7G  C5   C  CH1    0   0.092  -3.6742  -1.3650  -1.7520
 C7G  N3   N  NR5    0  -0.480  -3.4364  -0.1425  -0.9875
 C7G  C1   C  CR56   0   0.364  -3.7298   1.1229  -1.4073
 C7G  N1   N  N      0  -0.472  -4.2547   1.4956  -2.5772
 C7G  C4   C  CR15   0   0.157  -2.9052  -0.0158   0.2667
 C7G  N4   N  N      0  -0.474  -2.8482   1.2190   0.6756
 C7G  C2   C  CR56   0   0.057  -3.3631   1.9519  -0.3619
 C7G  C3   C  CR6    0   0.456  -3.5807   3.3406  -0.5401
 C7G  N2   N  NH2    0  -0.823  -3.3144   4.2384   0.3873
 C7G  H1   H  HCR6   0   0.300  -4.8119   3.1971  -3.5643
 C7G  H7   H  HCH1   0   0.247   0.7522   2.4730  -0.1856
 C7G  H8   H  HCH1   0   0.258   4.0251   1.3836   1.3970
 C7G  H9   H  HCR6   0   0.275   7.8720  -0.3569  -0.7012
 C7G  H10  H  HCR5   0   0.309   3.0475   3.8258  -1.2080
 C7G  H11  H  HNH2   0   0.393   7.1000   3.7642  -3.8542
 C7G  H12  H  HNH2   0   0.413   8.5030   2.7579  -3.8613
 C7G  H13  H  HCH1   0   0.217   0.3536   0.2126   0.4141
 C7G  H14  H  HOH1   0   0.453   0.5414   0.1736   2.6603
 C7G  H15  H  HCH1   0   0.187   2.2791   0.5651  -0.9370
 C7G  H16  H  HCH1   0   0.265   2.4571  -1.4647  -1.3589
 C7G  H17  H  HCH1   0   0.240   4.7435  -1.8157  -1.8760
 C7G  H18  H  HOH1   0   0.464   5.5671  -1.1384   0.1410
 C7G  H19  H  HCH1   0   0.213   5.1008  -4.3697  -0.9887
 C7G  H20  H  HOH1   0   0.464   4.1042  -3.8564  -3.0213
 C7G  H21  H  HCH1   0   0.281   3.8306  -4.1177   0.9930
 C7G  H22  H  HCH2   0   0.251   1.6663  -5.1208  -0.8931
 C7G  H23  H  HCH2   0   0.100   3.0175  -6.1055  -0.3245
 C7G  H28  H  HCH1   0   0.283  -3.6787  -3.1174   0.7297
 C7G  H29  H  HCH1   0   0.279  -5.4638  -1.6954   0.3177
 C7G  H30  H  HOH1   0   0.434  -7.2378  -2.8269  -0.3144
 C7G  H31  H  HCH1   0   0.301  -5.7769  -0.7724  -1.8607
 C7G  H32  H  HOH1   0   0.442  -6.1537  -3.0596  -2.7229
 C7G  H33  H  HCH1   0   0.334  -3.2373  -1.2256  -2.7442
 C7G  H34  H  HCR5   0   0.279  -2.5696  -0.8682   0.8369
 C7G  H35  H  HNH2   0   0.386  -3.3545   5.2678   0.2289
 C7G  H36  H  HNH2   0   0.400  -2.8541   3.9813   1.2591
 C7G  H5   H  HCH2   0   0.220   0.6340   2.6619   2.8508
 C7G  O16  O  O2     0  -0.501   0.2269   4.2551   1.5780
 C7G  C9   C  CH2    0  -0.110  -4.0192  -4.6264  -0.7321
 C7G  H6   H  HCH2   0   0.234  -0.7532   2.4348   1.7712
 C7G  H26  H  HCH2   0   0.221  -4.3258  -4.7245  -1.7756
 C7G  P2   P  P      0   1.294  -0.7132   5.2338   2.5363
 C7G  H27  H  HCH2   0   0.196  -4.7527  -5.1649  -0.1256

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
 C7G  N    C    aromatic  1.327  0.020  1.327
 C7G  N    C3   aromatic  1.349  0.020  1.349
 C7G  N2   C3   single    1.318  0.020  1.318
 C7G  C    N1   aromatic  1.324  0.020  1.324
 C7G  C3   C2   aromatic  1.417  0.020  1.417
 C7G  N1   C1   aromatic  1.335  0.020  1.335
 C7G  C2   C1   aromatic  1.384  0.020  1.384
 C7G  C2   N4   aromatic  1.371  0.020  1.371
 C7G  C1   N3   aromatic  1.365  0.020  1.365
 C7G  O1   C6   single    1.400  0.020  1.400
 C7G  N4   C4   aromatic  1.302  0.020  1.302
 C7G  N3   C4   aromatic  1.368  0.020  1.368
 C7G  N3   C5   single    1.461  0.020  1.461
 C7G  C6   C5   single    1.523  0.020  1.523
 C7G  C6   C7   single    1.534  0.020  1.534
 C7G  C5   O    single    1.388  0.020  1.388
 C7G  C7   O2   single    1.402  0.020  1.402
 C7G  C7   C8   single    1.539  0.020  1.539
 C7G  O    C8   single    1.434  0.020  1.434
 C7G  C8   C9   single    1.519  0.020  1.519
 C7G  N7   C18  single    1.332  0.020  1.332
 C7G  O3   C9   single    1.414  0.020  1.414
 C7G  O3   P    single    1.647  0.020  1.647
 C7G  N5   C18  aromatic  1.339  0.020  1.339
 C7G  N5   C15  aromatic  1.327  0.020  1.327
 C7G  O5   P    deloc     1.497  0.020  1.497
 C7G  C18  C17  aromatic  1.407  0.020  1.407
 C7G  P    O4   deloc     1.498  0.020  1.498
 C7G  P    O6   single    1.638  0.020  1.638
 C7G  C15  N6   aromatic  1.324  0.020  1.324
 C7G  O11  C14  single    1.408  0.020  1.408
 C7G  C17  N9   aromatic  1.368  0.020  1.368
 C7G  C17  C16  aromatic  1.387  0.020  1.387
 C7G  O6   P1   single    1.650  0.020  1.650
 C7G  N9   C19  aromatic  1.301  0.020  1.301
 C7G  N6   C16  aromatic  1.336  0.020  1.336
 C7G  C14  C13  single    1.525  0.020  1.525
 C7G  C14  C11  single    1.523  0.020  1.523
 C7G  C16  N8   aromatic  1.364  0.020  1.364
 C7G  C13  O12  single    1.397  0.020  1.397
 C7G  C13  C12  single    1.543  0.020  1.543
 C7G  C10  C11  single    1.510  0.020  1.510
 C7G  C10  O8   single    1.416  0.020  1.416
 C7G  C19  N8   aromatic  1.369  0.020  1.369
 C7G  C11  O10  single    1.425  0.020  1.425
 C7G  N8   C20  single    1.458  0.020  1.458
 C7G  P1   O7   deloc     1.494  0.020  1.494
 C7G  P1   O8   single    1.640  0.020  1.640
 C7G  P1   O9   deloc     1.496  0.020  1.496
 C7G  O20  P3   deloc     1.538  0.020  1.538
 C7G  C12  O10  single    1.402  0.020  1.402
 C7G  C12  O13  single    1.393  0.020  1.393
 C7G  O21  P3   deloc     1.518  0.020  1.518
 C7G  C20  C21  single    1.537  0.020  1.537
 C7G  C20  O14  single    1.387  0.020  1.387
 C7G  P3   O22  deloc     1.516  0.020  1.516
 C7G  P3   O19  single    1.719  0.020  1.719
 C7G  O13  C21  single    1.390  0.020  1.390
 C7G  O17  P2   deloc     1.510  0.020  1.510
 C7G  C21  C22  single    1.527  0.020  1.527
 C7G  O14  C23  single    1.436  0.020  1.436
 C7G  O19  P2   single    1.604  0.020  1.604
 C7G  O16  P2   single    1.661  0.020  1.661
 C7G  O16  C24  single    1.407  0.020  1.407
 C7G  P2   O18  deloc     1.501  0.020  1.501
 C7G  C22  C23  single    1.527  0.020  1.527
 C7G  C22  O15  single    1.401  0.020  1.401
 C7G  C23  C24  single    1.507  0.020  1.507
 C7G  C    H1   single    0.930  0.020  1.080
 C7G  C24  H5   single    0.970  0.020  1.090
 C7G  C24  H6   single    0.970  0.020  1.090
 C7G  C23  H7   single    0.970  0.020  1.090
 C7G  C20  H8   single    0.970  0.020  1.090
 C7G  C15  H9   single    0.930  0.020  1.080
 C7G  C19  H10  single    0.930  0.020  1.080
 C7G  N7   H11  single    0.860  0.020  1.020
 C7G  N7   H12  single    0.860  0.020  1.020
 C7G  C22  H13  single    0.970  0.020  1.090
 C7G  O15  H14  single    0.850  0.020  0.980
 C7G  C21  H15  single    0.970  0.020  1.090
 C7G  C12  H16  single    0.970  0.020  1.090
 C7G  C13  H17  single    0.970  0.020  1.090
 C7G  O12  H18  single    0.850  0.020  0.980
 C7G  C14  H19  single    0.970  0.020  1.090
 C7G  O11  H20  single    0.850  0.020  0.980
 C7G  C11  H21  single    0.970  0.020  1.090
 C7G  C10  H22  single    0.970  0.020  1.090
 C7G  C10  H23  single    0.970  0.020  1.090
 C7G  C9   H26  single    0.970  0.020  1.090
 C7G  C9   H27  single    0.970  0.020  1.090
 C7G  C8   H28  single    0.970  0.020  1.090
 C7G  C7   H29  single    0.970  0.020  1.090
 C7G  O2   H30  single    0.850  0.020  0.980
 C7G  C6   H31  single    0.970  0.020  1.090
 C7G  O1   H32  single    0.850  0.020  0.980
 C7G  C5   H33  single    0.970  0.020  1.090
 C7G  C4   H34  single    0.930  0.020  1.080
 C7G  N2   H35  single    0.860  0.020  1.020
 C7G  N2   H36  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
 C7G  C3   N    C    119.57  3.000
 C7G  H1   C    N1   115.72  3.000
 C7G  H1   C    N    115.28  3.000
 C7G  N1   C    N    129.00  3.000
 C7G  C5   O    C8   111.46  3.000
 C7G  O19  P3   O21  101.87  3.000
 C7G  O19  P3   O20  103.58  3.000
 C7G  O21  P3   O20  113.14  3.000
 C7G  O19  P3   O22  105.16  3.000
 C7G  O21  P3   O22  116.21  3.000
 C7G  O20  P3   O22  114.72  3.000
 C7G  P2   O19  P3   127.49  3.000
 C7G  H6   C24  H5   107.84  3.000
 C7G  H6   C24  C23  107.79  3.000
 C7G  H5   C24  C23  109.71  3.000
 C7G  H6   C24  O16  111.51  3.000
 C7G  H5   C24  O16  111.68  3.000
 C7G  C23  C24  O16  108.24  3.000
 C7G  H7   C23  C22  108.49  3.000
 C7G  H7   C23  O14  109.47  3.000
 C7G  C22  C23  O14  104.65  3.000
 C7G  H7   C23  C24  108.74  3.000
 C7G  C22  C23  C24  115.59  3.000
 C7G  O14  C23  C24  109.75  3.000
 C7G  C20  O14  C23  110.32  3.000
 C7G  H8   C20  C21  110.74  3.000
 C7G  H8   C20  N8   106.78  3.000
 C7G  C21  C20  N8   112.66  3.000
 C7G  H8   C20  O14  111.03  3.000
 C7G  C21  C20  O14  106.55  3.000
 C7G  N8   C20  O14  109.12  3.000
 C7G  C19  N8   C16  106.29  3.000
 C7G  C19  N8   C20  126.59  3.000
 C7G  C16  N8   C20  127.12  3.000
 C7G  C17  C16  N6   125.61  3.000
 C7G  N6   C16  N8   129.32  3.000
 C7G  C17  C16  N8   105.07  3.000
 C7G  C15  N6   C16  112.09  3.000
 C7G  H9   C15  N5   115.60  3.000
 C7G  H9   C15  N6   115.91  3.000
 C7G  N5   C15  N6   128.50  3.000
 C7G  H10  C19  N9   124.77  3.000
 C7G  H10  C19  N8   121.87  3.000
 C7G  N9   C19  N8   113.36  3.000
 C7G  C17  N9   C19  104.35  3.000
 C7G  C18  C17  N9   132.30  3.000
 C7G  N9   C17  C16  110.93  3.000
 C7G  C18  C17  C16  116.77  3.000
 C7G  N5   C18  N7   119.39  3.000
 C7G  N5   C18  C17  117.99  3.000
 C7G  N7   C18  C17  122.63  3.000
 C7G  H12  N7   H11  118.38  3.000
 C7G  H12  N7   C18  120.41  3.000
 C7G  H11  N7   C18  121.03  3.000
 C7G  C18  N5   C15  119.04  3.000
 C7G  H13  C22  C21  111.69  3.000
 C7G  H13  C22  O15  112.30  3.000
 C7G  C21  C22  O15  108.32  3.000
 C7G  H13  C22  C23  110.88  3.000
 C7G  O15  C22  C23  113.68  3.000
 C7G  C21  C22  C23   99.26  3.000
 C7G  H14  O15  C22  109.15  3.000
 C7G  H15  C21  O13  111.50  3.000
 C7G  H15  C21  C22  107.94  3.000
 C7G  O13  C21  C22  116.24  3.000
 C7G  H15  C21  C20  108.79  3.000
 C7G  C22  C21  C20  102.37  3.000
 C7G  O13  C21  C20  109.46  3.000
 C7G  C12  O13  C21  118.42  3.000
 C7G  H16  C12  C13  111.06  3.000
 C7G  H16  C12  O10  109.26  3.000
 C7G  C13  C12  O10  106.45  3.000
 C7G  H16  C12  O13  109.97  3.000
 C7G  O10  C12  O13  109.98  3.000
 C7G  C13  C12  O13  110.05  3.000
 C7G  C11  O10  C12  110.68  3.000
 C7G  H17  C13  C14  111.95  3.000
 C7G  H17  C13  O12  111.85  3.000
 C7G  C14  C13  O12  108.77  3.000
 C7G  H17  C13  C12  110.51  3.000
 C7G  O12  C13  C12  111.97  3.000
 C7G  C14  C13  C12  101.33  3.000
 C7G  H18  O12  C13  107.32  3.000
 C7G  H19  C14  C11  111.54  3.000
 C7G  H19  C14  O11  112.01  3.000
 C7G  C11  C14  O11  108.80  3.000
 C7G  H19  C14  C13  112.19  3.000
 C7G  C11  C14  C13  100.79  3.000
 C7G  O11  C14  C13  110.94  3.000
 C7G  H20  O11  C14  108.31  3.000
 C7G  H21  C11  C10  108.82  3.000
 C7G  H21  C11  C14  108.03  3.000
 C7G  C10  C11  C14  114.47  3.000
 C7G  H21  C11  O10  110.07  3.000
 C7G  C10  C11  O10  110.48  3.000
 C7G  C14  C11  O10  104.87  3.000
 C7G  H23  C10  H22  107.56  3.000
 C7G  H23  C10  O8   110.53  3.000
 C7G  H22  C10  O8   111.64  3.000
 C7G  H23  C10  C11  108.64  3.000
 C7G  H22  C10  C11  109.78  3.000
 C7G  O8   C10  C11  108.64  3.000
 C7G  P1   O8   C10  118.88  3.000
 C7G  O6   P1   O9   109.27  3.000
 C7G  O9   P1   O7   122.00  3.000
 C7G  O6   P1   O7   109.49  3.000
 C7G  O9   P1   O8   109.53  3.000
 C7G  O7   P1   O8   106.32  3.000
 C7G  O6   P1   O8    97.40  3.000
 C7G  P    O6   P1   123.73  3.000
 C7G  O3   P    O5   109.65  3.000
 C7G  O5   P    O4   120.04  3.000
 C7G  O3   P    O4   109.47  3.000
 C7G  O4   P    O6   110.63  3.000
 C7G  O5   P    O6   109.81  3.000
 C7G  O3   P    O6    94.17  3.000
 C7G  C9   O3   P    119.21  3.000
 C7G  H28  C8   C7   110.62  3.000
 C7G  H28  C8   C9   108.03  3.000
 C7G  C7   C8   C9   115.05  3.000
 C7G  H28  C8   O    108.20  3.000
 C7G  C9   C8   O    109.51  3.000
 C7G  C7   C8   O    105.23  3.000
 C7G  H29  C7   C6   108.63  3.000
 C7G  H29  C7   O2   110.77  3.000
 C7G  C6   C7   O2   113.21  3.000
 C7G  H29  C7   C8   109.05  3.000
 C7G  O2   C7   C8   111.69  3.000
 C7G  C6   C7   C8   103.16  3.000
 C7G  H30  O2   C7   108.54  3.000
 C7G  H31  C6   C5   112.21  3.000
 C7G  H31  C6   O1   111.73  3.000
 C7G  C5   C6   O1   107.87  3.000
 C7G  H31  C6   C7   112.00  3.000
 C7G  C5   C6   C7   100.72  3.000
 C7G  O1   C6   C7   111.76  3.000
 C7G  H32  O1   C6   107.71  3.000
 C7G  H33  C5   N3   107.64  3.000
 C7G  H33  C5   C6   112.41  3.000
 C7G  N3   C5   C6   110.64  3.000
 C7G  H33  C5   O    109.99  3.000
 C7G  C6   C5   O    106.39  3.000
 C7G  N3   C5   O    109.77  3.000
 C7G  C4   N3   C1   106.24  3.000
 C7G  C4   N3   C5   128.34  3.000
 C7G  C1   N3   C5   125.42  3.000
 C7G  C2   C1   N1   126.78  3.000
 C7G  C2   C1   N3   105.43  3.000
 C7G  N1   C1   N3   127.78  3.000
 C7G  C1   N1   C    111.09  3.000
 C7G  H34  C4   N4   124.72  3.000
 C7G  H34  C4   N3   122.15  3.000
 C7G  N4   C4   N3   113.12  3.000
 C7G  C2   N4   C4   104.65  3.000
 C7G  C3   C2   N4   132.61  3.000
 C7G  N4   C2   C1   110.55  3.000
 C7G  C3   C2   C1   116.84  3.000
 C7G  N2   C3   C2   123.24  3.000
 C7G  C2   C3   N    116.70  3.000
 C7G  N2   C3   N    120.05  3.000
 C7G  H36  N2   H35  113.37  3.000
 C7G  H36  N2   C3   121.44  3.000
 C7G  H35  N2   C3   123.92  3.000
 C7G  C24  O16  P2   118.48  3.000
 C7G  H27  C9   H26  107.30  3.000
 C7G  H27  C9   C8   108.84  3.000
 C7G  H26  C9   C8   110.67  3.000
 C7G  H27  C9   O3   112.17  3.000
 C7G  H26  C9   O3   107.08  3.000
 C7G  C8   C9   O3   110.73  3.000
 C7G  O16  P2   O18  108.39  3.000
 C7G  O18  P2   O17  118.25  3.000
 C7G  O16  P2   O17  107.36  3.000
 C7G  O18  P2   O19  111.34  3.000
 C7G  O16  P2   O19   94.82  3.000
 C7G  O17  P2   O19  113.84  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
 C7G  CONST_01  C1   N1   C    N       0.00   0.0  0
 C7G  CONST_02  C1   C2   C3   N       0.00   0.0  0
 C7G  CONST_03  N4   C2   C3   N     180.00   0.0  0
 C7G  CONST_04  C2   C3   N    C       0.00   0.0  0
 C7G  CONST_05  C2   C1   N1   C       0.00   0.0  0
 C7G  CONST_06  N3   C1   N1   C     180.00   0.0  0
 C7G  CONST_07  C18  C17  C16  N8    180.00   0.0  0
 C7G  CONST_08  N9   C17  C16  N8      0.00   0.0  0
 C7G  CONST_09  C15  N6   C16  N8    180.00   0.0  0
 C7G  CONST_10  C17  N9   C19  N8      0.00   0.0  0
 C7G  CONST_11  N5   C18  C17  C16     0.00   0.0  0
 C7G  CONST_12  C19  N9   C17  C16     0.00   0.0  0
 C7G  CONST_13  N5   C15  N6   C16     0.00   0.0  0
 C7G  CONST_14  N9   C19  N8   C16     0.00   0.0  0
 C7G  CONST_15  C18  N5   C15  N6      0.00   0.0  0
 C7G  CONST_16  C18  C17  C16  N6      0.00   0.0  0
 C7G  CONST_17  N9   C17  C16  N6    180.00   0.0  0
 C7G  CONST_18  C19  N8   C16  N6    180.00   0.0  0
 C7G  CONST_19  C17  C18  N5   C15     0.00   0.0  0
 C7G  CONST_20  C17  C16  N6   C15     0.00   0.0  0
 C7G  CONST_21  C18  C17  N9   C19   180.00   0.0  0
 C7G  CONST_22  C17  C16  N8   C19     0.00   0.0  0
 C7G  CONST_23  N5   C18  C17  N9    180.00   0.0  0
 C7G  CONST_24  C3   C2   C1   N3    180.00   0.0  0
 C7G  CONST_25  N4   C2   C1   N3      0.00   0.0  0
 C7G  CONST_26  C2   N4   C4   N3      0.00   0.0  0
 C7G  CONST_27  C4   N4   C2   C1      0.00   0.0  0
 C7G  CONST_28  N4   C4   N3   C1      0.00   0.0  0
 C7G  CONST_29  C3   N    C    N1      0.00   0.0  0
 C7G  CONST_30  C3   C2   C1   N1      0.00   0.0  0
 C7G  CONST_31  N4   C2   C1   N1    180.00   0.0  0
 C7G  CONST_32  C4   N3   C1   N1    180.00   0.0  0
 C7G  CONST_33  C3   C2   N4   C4    180.00   0.0  0
 C7G  CONST_34  C2   C1   N3   C4      0.00   0.0  0
 C7G  CONST_35  C17  C16  N8   C20   180.00   0.0  0
 C7G  CONST_36  N6   C16  N8   C20     0.00   0.0  0
 C7G  CONST_37  N9   C19  N8   C20   180.00   0.0  0
 C7G  CONST_38  N1   C1   N3   C5      0.00   0.0  0
 C7G  CONST_39  C2   C1   N3   C5    180.00   0.0  0
 C7G  CONST_40  N4   C4   N3   C5    180.00   0.0  0
 C7G  CONST_41  N2   C3   N    C     180.00   0.0  0
 C7G  CONST_42  N7   C18  C17  C16   180.00   0.0  0
 C7G  CONST_43  N7   C18  N5   C15   180.00   0.0  0
 C7G  CONST_44  N7   C18  C17  N9      0.00   0.0  0
 C7G  CONST_45  N2   C3   C2   C1    180.00   0.0  0
 C7G  CONST_46  N2   C3   C2   N4      0.00   0.0  0
 C7G  CONST_47  H10  C19  N8   C20     0.00   0.0  0
 C7G  CONST_48  H9   C15  N6   C16   180.00   0.0  0
 C7G  CONST_49  H34  C4   N3   C5      0.00   0.0  0
 C7G  CONST_50  H1   C    N1   C1    180.00   0.0  0
 C7G  CONST_51  H35  N2   C3   N       0.00   0.0  0
 C7G  CONST_52  H36  N2   C3   N     180.00   0.0  0
 C7G  CONST_53  H11  N7   C18  C17     0.00   0.0  0
 C7G  CONST_54  H12  N7   C18  C17   180.00   0.0  0
 C7G  Var_01    C23  C24  O16  P2    177.78  30.0  3
 C7G  Var_02    C8   C9   O3   P      92.28  30.0  3
 C7G  Var_03    O17  P2   O19  P3     47.99  30.0  3
 C7G  Var_04    O6   P1   O8   C10   -80.05  30.0  1
 C7G  Var_05    O3   P    O6   P1   -153.24  30.0  2
 C7G  Var_06    H22  C10  O8   P1     47.78  30.0  1

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
 C7G  chir_02  C23  O14  C22  C24  negativ
 C7G  chir_03  C20  O14  N8   C21  positiv
 C7G  chir_04  C22  O15  C21  C23  positiv
 C7G  chir_05  C21  O13  C20  C22  positiv
 C7G  chir_06  C12  O13  O10  C13  positiv
 C7G  chir_07  C13  O12  C12  C14  positiv
 C7G  chir_08  C14  O11  C11  C13  positiv
 C7G  chir_09  C11  O10  C14  C10  positiv
 C7G  chir_12  C8   C7   O    C9   positiv
 C7G  chir_13  C7   O2   C6   C8   positiv
 C7G  chir_14  C6   O1   C5   C7   positiv
 C7G  chir_15  C5   O    N3   C6   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
 C7G  plan-1  C18  0.020
 C7G  plan-1  N7   0.020
 C7G  plan-1  H11  0.020
 C7G  plan-1  H12  0.020
 C7G  plan-2  C20  0.020
 C7G  plan-2  N8   0.020
 C7G  plan-2  C16  0.020
 C7G  plan-2  N6   0.020
 C7G  plan-2  C15  0.020
 C7G  plan-2  C19  0.020
 C7G  plan-2  N9   0.020
 C7G  plan-2  C17  0.020
 C7G  plan-2  C18  0.020
 C7G  plan-2  N7   0.020
 C7G  plan-2  N5   0.020
 C7G  plan-2  H9   0.020
 C7G  plan-2  H10  0.020
 C7G  plan-3  N    0.020
 C7G  plan-3  C    0.020
 C7G  plan-3  C5   0.020
 C7G  plan-3  N3   0.020
 C7G  plan-3  C1   0.020
 C7G  plan-3  N1   0.020
 C7G  plan-3  C4   0.020
 C7G  plan-3  N4   0.020
 C7G  plan-3  C2   0.020
 C7G  plan-3  C3   0.020
 C7G  plan-3  N2   0.020
 C7G  plan-3  H1   0.020
 C7G  plan-3  H34  0.020
 C7G  plan-4  C3   0.020
 C7G  plan-4  N2   0.020
 C7G  plan-4  H35  0.020
 C7G  plan-4  H36  0.020

