04V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | sing | 1.48Å | 1.48Å | |
| N7 | C3 | sing | 1.49Å | 1.45Å | |
| C6 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C3 | sing | 1.55Å | 1.52Å | |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N2 | doub | 1.29Å | 1.26Å | |
| C1 | OXT | sing | 1.35Å | 1.34Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N7 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N7 | C3 | 111.8° | 105.8° |
| N7 | C6 | C5 | 104.6° | 107.1° |
| N7 | C6 | H61C | 110.7° | 109.9° |
| N7 | C6 | H62C | 110.7° | 109.9° |
| C6 | N7 | H2 | 108.9° | 110.9° |
| N7 | C3 | C4 | 103.2° | 103.2° |
| N7 | C3 | C1 | 111.6° | 110.7° |
| N7 | C3 | H3 | 111.6° | 110.6° |
| C3 | N7 | H2 | 108.9° | 111.0° |
| C6 | C5 | C4 | 104.6° | 105.1° |
| C5 | C6 | H61C | 110.7° | 109.9° |
| C5 | C6 | H62C | 110.7° | 110.0° |
| C6 | C5 | H51C | 110.7° | 110.3° |
| C6 | C5 | H52C | 110.7° | 110.2° |
| C5 | C4 | C3 | 104.5° | 102.9° |
| C4 | C5 | H51C | 110.7° | 110.3° |
| C4 | C5 | H52C | 110.7° | 110.3° |
| C5 | C4 | H41C | 110.7° | 110.7° |
| C5 | C4 | H42C | 110.7° | 110.8° |
| C4 | C3 | C1 | 109.0° | 110.6° |
| C4 | C3 | H3 | 110.6° | 110.7° |
| C3 | C4 | H41C | 110.7° | 110.7° |
| C3 | C4 | H42C | 110.7° | 110.7° |
| C3 | C1 | N2 | 122.1° | 120.0° |
| C3 | C1 | OXT | 115.0° | 120.0° |
| C1 | C3 | H3 | 110.6° | 110.8° |
| N2 | C1 | OXT | 120.4° | 120.0° |
| C1 | N2 | H21N | 112.0° | 120.0° |
| C1 | OXT | HXT | 109.5° | 114.0° |
| H61C | C6 | H62C | 109.5° | 110.1° |
| H51C | C5 | H52C | 109.5° | 110.4° |
| H41C | C4 | H42C | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N7 | C3 | H2 | 120.3° | 120.4° |
| N7 | C6 | C5 | H61C | 119.2° | 119.3° |
| N7 | C6 | C5 | H62C | 119.2° | 119.4° |
| N7 | C6 | C5 | C4 | 17.9° | 1.2° |
| C6 | N7 | C3 | C4 | 22.5° | 39.2° |
| C6 | N7 | C3 | C1 | 94.4° | 157.6° |
| N7 | C6 | H61C | H62C | 122.3° | 121.2° |
| C6 | N7 | C3 | H3 | 141.4° | 79.2° |
| N7 | C6 | C5 | H51C | 137.1° | 120.1° |
| N7 | C6 | C5 | H52C | 101.3° | 117.7° |
| C3 | N7 | C6 | C5 | 2.9° | 25.3° |
| N7 | C3 | C4 | C5 | 32.9° | 37.4° |
| N7 | C3 | C4 | C1 | 118.7° | 118.4° |
| N7 | C3 | C4 | H3 | 119.5° | 118.4° |
| N7 | C3 | C1 | H3 | 124.9° | 123.1° |
| N7 | C3 | C1 | N2 | 28.2° | 6.5° |
| N7 | C3 | C1 | OXT | 169.6° | 173.5° |
| C3 | N7 | C6 | H61C | 122.2° | 94.0° |
| C3 | N7 | C6 | H62C | 116.3° | 144.7° |
| N7 | C3 | C4 | H41C | 86.3° | 155.8° |
| N7 | C3 | C4 | H42C | 152.1° | 80.9° |
| C6 | C5 | C4 | H51C | 119.2° | 118.9° |
| C6 | C5 | C4 | H52C | 119.2° | 118.8° |
| C6 | C5 | C4 | C3 | 31.6° | 22.0° |
| C5 | C6 | H61C | H62C | 122.3° | 121.3° |
| C6 | C5 | H51C | H52C | 122.3° | 122.1° |
| C6 | C5 | C4 | H41C | 87.6° | 140.3° |
| C6 | C5 | C4 | H42C | 150.8° | 96.4° |
| C5 | C6 | N7 | H2 | 123.3° | 95.2° |
| C5 | C4 | C3 | H41C | 119.2° | 118.3° |
| C5 | C4 | C3 | H42C | 119.2° | 118.4° |
| C5 | C4 | C3 | C1 | 85.9° | 155.9° |
| C4 | C5 | C6 | H61C | 101.4° | 118.1° |
| C4 | C5 | C6 | H62C | 137.1° | 120.5° |
| C5 | C4 | C3 | H3 | 152.4° | 81.0° |
| C4 | C5 | H51C | H52C | 122.2° | 122.2° |
| C5 | C4 | H41C | H42C | 122.3° | 123.3° |
| C4 | C3 | C1 | H3 | 121.8° | 123.1° |
| C4 | C3 | C1 | N2 | 85.1° | 120.3° |
| C4 | C3 | C1 | OXT | 77.0° | 59.8° |
| C3 | C4 | C5 | H51C | 150.8° | 96.9° |
| C3 | C4 | C5 | H52C | 87.7° | 140.9° |
| C3 | C4 | H41C | H42C | 122.3° | 123.3° |
| C4 | C3 | N7 | H2 | 142.9° | 81.2° |
| C3 | C1 | N2 | OXT | 161.2° | 180.0° |
| C1 | C3 | C4 | H41C | 154.9° | 85.8° |
| C1 | C3 | C4 | H42C | 33.3° | 37.5° |
| C3 | C1 | N2 | H21N | 161.2° | 180.0° |
| C3 | C1 | OXT | HXT | 180.0° | 180.0° |
| C1 | C3 | N7 | H2 | 26.0° | 37.2° |
| N2 | C1 | C3 | H3 | 153.1° | 116.6° |
| N2 | C1 | OXT | HXT | 17.5° | 0.0° |
| OXT | C1 | C3 | H3 | 44.8° | 63.4° |
| OXT | C1 | N2 | H21N | 0.0° | 0.0° |
| H61C | C6 | C5 | H51C | 17.9° | 0.8° |
| H61C | C6 | C5 | H52C | 139.4° | 123.0° |
| H61C | C6 | N7 | H2 | 117.5° | 145.5° |
| H62C | C6 | C5 | H51C | 103.7° | 120.5° |
| H62C | C6 | C5 | H52C | 17.9° | 1.7° |
| H62C | C6 | N7 | H2 | 4.1° | 24.3° |
| H3 | C3 | C4 | H41C | 33.2° | 37.4° |
| H3 | C3 | C4 | H42C | 88.4° | 160.7° |
| H3 | C3 | N7 | H2 | 98.3° | 160.3° |
| H51C | C5 | C4 | H41C | 31.6° | 21.4° |
| H51C | C5 | C4 | H42C | 90.0° | 144.7° |
| H52C | C5 | C4 | H41C | 153.1° | 100.8° |
| H52C | C5 | C4 | H42C | 31.6° | 22.5° |
