LO1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.28Å | |
| C1 | OXT | sing | 1.34Å | 1.29Å | |
| C1 | C2 | sing | 1.49Å | 1.47Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | N7 | sing | 1.35Å | 1.36Å | |
| C1' | C2' | doub | 1.39Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
| C1' | N7 | sing | 1.40Å | 1.40Å | |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| C4' | C | sing | 1.51Å | 1.50Å | |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C | N1 | sing | 1.47Å | 1.46Å | |
| C | HC1 | sing | 1.09Å | 1.11Å | |
| C | HC2 | sing | 1.09Å | 1.12Å | |
| N1 | H1N1 | sing | 1.01Å | 1.02Å | |
| N1 | H1N2 | sing | 1.01Å | 1.02Å | |
| N7 | H7 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | OXT | 125.5° | 119.9° |
| O1 | C1 | C2 | 117.1° | 120.0° |
| OXT | C1 | C2 | 117.3° | 120.1° |
| C1 | OXT | HXT | 125.6° | 120.1° |
| C1 | C2 | O2 | 116.8° | 119.9° |
| C1 | C2 | N7 | 115.4° | 120.1° |
| O2 | C2 | N7 | 127.8° | 120.0° |
| C2 | N7 | C1' | 128.9° | 120.1° |
| C2 | N7 | H7 | 115.6° | 119.9° |
| C2' | C1' | C6' | 119.6° | 119.8° |
| C2' | C1' | N7 | 117.2° | 120.1° |
| C1' | C2' | C3' | 120.2° | 119.9° |
| C1' | C2' | H2' | 119.9° | 120.0° |
| C6' | C1' | N7 | 123.2° | 120.1° |
| C1' | C6' | C5' | 119.5° | 119.9° |
| C1' | C6' | H6' | 120.2° | 120.1° |
| C1' | N7 | H7 | 115.5° | 120.0° |
| C3' | C2' | H2' | 119.9° | 120.1° |
| C2' | C3' | C4' | 120.0° | 120.1° |
| C2' | C3' | H3' | 120.0° | 119.9° |
| C4' | C3' | H3' | 120.0° | 119.9° |
| C3' | C4' | C5' | 120.4° | 120.1° |
| C3' | C4' | C | 119.3° | 120.0° |
| C5' | C4' | C | 120.3° | 120.0° |
| C4' | C5' | C6' | 120.2° | 120.1° |
| C4' | C5' | H5' | 119.9° | 119.9° |
| C4' | C | N1 | 105.3° | 109.5° |
| C4' | C | HC1 | 113.8° | 109.6° |
| C4' | C | HC2 | 113.8° | 109.5° |
| C6' | C5' | H5' | 119.8° | 120.0° |
| C5' | C6' | H6' | 120.3° | 120.0° |
| N1 | C | HC1 | 113.8° | 109.5° |
| N1 | C | HC2 | 113.8° | 109.4° |
| C | N1 | H1N1 | 126.3° | 106.7° |
| C | N1 | H1N2 | 126.3° | 106.7° |
| HC1 | C | HC2 | 96.7° | 109.5° |
| H1N1 | N1 | H1N2 | 82.3° | 106.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | OXT | C2 | 179.2° | 180.0° |
| O1 | C1 | OXT | HXT | 180.0° | 0.1° |
| O1 | C1 | C2 | O2 | 123.8° | 180.0° |
| O1 | C1 | C2 | N7 | 56.3° | 0.0° |
| OXT | C1 | C2 | O2 | 57.0° | 0.0° |
| OXT | C1 | C2 | N7 | 122.9° | 179.9° |
| C2 | C1 | OXT | HXT | 0.9° | 180.0° |
| C1 | C2 | O2 | N7 | 179.9° | 179.9° |
| C1 | C2 | N7 | C1' | 179.2° | 174.5° |
| C1 | C2 | N7 | H7 | 0.8° | 5.4° |
| O2 | C2 | N7 | C1' | 0.9° | 5.6° |
| O2 | C2 | N7 | H7 | 179.1° | 174.5° |
| C2 | N7 | C1' | C2' | 157.2° | 146.7° |
| C2 | N7 | C1' | C6' | 23.7° | 33.4° |
| C2 | N7 | C1' | H7 | 180.0° | 179.9° |
| C2' | C1' | C6' | N7 | 179.1° | 179.9° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C1' | C2' | C3' | H3' | 179.7° | 179.9° |
| C2' | C1' | C6' | C5' | 0.6° | 0.2° |
| C2' | C1' | C6' | H6' | 179.4° | 180.0° |
| C2' | C1' | N7 | H7 | 22.8° | 33.4° |
| C6' | C1' | C2' | C3' | 0.8° | 0.1° |
| C6' | C1' | C2' | H2' | 179.2° | 180.0° |
| C1' | C6' | C5' | C4' | 0.0° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C1' | C6' | C5' | H5' | 180.0° | 179.9° |
| C6' | C1' | N7 | H7 | 156.4° | 146.5° |
| N7 | C1' | C2' | C3' | 180.0° | 180.0° |
| N7 | C1' | C2' | H2' | 0.0° | 0.1° |
| N7 | C1' | C6' | C5' | 179.8° | 179.7° |
| N7 | C1' | C6' | H6' | 0.2° | 0.1° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.3° | 0.4° |
| C2' | C3' | C4' | C | 179.8° | 180.0° |
| H2' | C2' | C3' | C4' | 179.7° | 179.9° |
| H2' | C2' | C3' | H3' | 0.3° | 0.0° |
| C3' | C4' | C5' | C | 179.4° | 179.6° |
| C3' | C4' | C5' | C6' | 0.5° | 0.6° |
| C3' | C4' | C5' | H5' | 179.5° | 179.9° |
| C3' | C4' | C | N1 | 97.1° | 90.1° |
| C3' | C4' | C | HC1 | 28.2° | 29.9° |
| C3' | C4' | C | HC2 | 137.6° | 150.0° |
| H3' | C3' | C4' | C5' | 179.7° | 179.7° |
| H3' | C3' | C4' | C | 0.2° | 0.1° |
| C4' | C5' | C6' | H5' | 180.0° | 179.5° |
| C4' | C5' | C6' | H6' | 180.0° | 179.7° |
| C5' | C4' | C | N1 | 82.4° | 90.3° |
| C5' | C4' | C | HC1 | 152.4° | 149.7° |
| C5' | C4' | C | HC2 | 42.9° | 29.6° |
| C | C4' | C5' | C6' | 179.9° | 179.8° |
| C | C4' | C5' | H5' | 0.1° | 0.3° |
| C4' | C | N1 | HC1 | 125.3° | 120.1° |
| C4' | C | N1 | HC2 | 125.3° | 120.0° |
| C4' | C | HC1 | HC2 | 119.7° | 120.1° |
| C4' | C | N1 | H1N1 | 57.4° | 180.0° |
| C4' | C | N1 | H1N2 | 166.9° | 66.2° |
| H5' | C5' | C6' | H6' | 0.0° | 0.2° |
| N1 | C | HC1 | HC2 | 119.7° | 119.9° |
| C | N1 | H1N1 | H1N2 | 130.0° | 113.7° |
| HC1 | C | N1 | H1N1 | 67.8° | 59.9° |
| HC1 | C | N1 | H1N2 | 41.7° | 53.8° |
| HC2 | C | N1 | H1N1 | 177.3° | 60.1° |
| HC2 | C | N1 | H1N2 | 67.8° | 173.8° |
