3GV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O13 | doub | 1.21Å | 1.22Å | |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | N8 | sing | 1.34Å | 1.32Å | |
| C11 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C4 | sing | 1.40Å | 1.41Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O16 | C14 | doub | 1.21Å | 1.25Å | |
| C14 | O15 | sing | 1.34Å | 1.25Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O7 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C9 | C10 | 124.5° | 125.0° |
| O13 | C9 | N8 | 127.1° | 124.9° |
| C10 | C9 | N8 | 108.4° | 110.1° |
| C9 | C10 | C11 | 102.9° | 104.2° |
| C9 | C10 | H10 | 111.7° | 110.5° |
| C9 | C10 | H10A | 113.1° | 110.5° |
| C9 | N8 | C12 | 116.9° | 111.3° |
| C9 | N8 | C4 | 121.9° | 124.4° |
| C11 | C10 | H10 | 111.7° | 110.5° |
| C11 | C10 | H10A | 113.1° | 110.6° |
| C10 | C11 | C12 | 107.3° | 101.8° |
| C10 | C11 | C14 | 110.0° | 111.0° |
| C10 | C11 | H11 | 110.7° | 111.0° |
| H10 | C10 | H10A | 104.6° | 110.4° |
| C12 | N8 | C4 | 121.2° | 124.3° |
| N8 | C12 | C11 | 100.9° | 105.4° |
| N8 | C12 | H12 | 112.4° | 110.2° |
| N8 | C12 | H12A | 114.2° | 110.3° |
| N8 | C4 | C5 | 121.0° | 120.1° |
| N8 | C4 | C3 | 119.6° | 120.1° |
| C11 | C12 | H12 | 112.5° | 110.1° |
| C11 | C12 | H12A | 114.2° | 110.4° |
| C12 | C11 | C14 | 109.9° | 111.0° |
| C12 | C11 | H11 | 110.9° | 110.8° |
| H12 | C12 | H12A | 103.1° | 110.2° |
| C14 | C11 | H11 | 108.2° | 110.9° |
| C11 | C14 | O16 | 118.6° | 120.0° |
| C11 | C14 | O15 | 119.2° | 120.0° |
| O16 | C14 | O15 | 122.2° | 120.0° |
| C14 | O15 | HO15 | 109.5° | 117.0° |
| C5 | C4 | C3 | 119.4° | 119.8° |
| C4 | C5 | O7 | 120.7° | 120.1° |
| C4 | C5 | C6 | 120.2° | 119.8° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| O7 | C5 | C6 | 119.1° | 120.1° |
| C5 | O7 | HO7 | 109.5° | 114.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | C2 | 119.7° | 120.1° |
| C6 | C1 | H1 | 120.1° | 119.9° |
| C2 | C1 | H1 | 120.1° | 119.9° |
| C1 | C2 | C3 | 119.9° | 120.2° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C9 | C10 | N8 | 179.3° | 179.8° |
| O13 | C9 | C10 | C11 | 163.9° | 163.7° |
| O13 | C9 | C10 | H10 | 43.9° | 77.6° |
| O13 | C9 | C10 | H10A | 73.7° | 44.9° |
| O13 | C9 | N8 | C12 | 173.5° | 179.6° |
| O13 | C9 | N8 | C4 | 7.0° | 0.4° |
| C9 | C10 | C11 | H10 | 120.0° | 118.7° |
| C9 | C10 | C11 | H10A | 122.4° | 118.8° |
| C9 | C10 | H10 | H10A | 122.7° | 122.5° |
| C10 | C9 | N8 | C12 | 5.8° | 0.7° |
| C10 | C9 | N8 | C4 | 173.7° | 179.4° |
| C9 | C10 | C11 | C12 | 19.2° | 24.7° |
| C9 | C10 | C11 | C14 | 100.3° | 142.9° |
| C9 | C10 | C11 | H11 | 140.3° | 93.3° |
| N8 | C9 | C10 | C11 | 15.4° | 16.0° |
| N8 | C9 | C10 | H10 | 135.4° | 102.6° |
| N8 | C9 | C10 | H10A | 107.0° | 134.9° |
| C9 | N8 | C12 | C4 | 179.5° | 180.0° |
| C9 | N8 | C12 | C11 | 6.5° | 17.2° |
| C9 | N8 | C12 | H12 | 113.5° | 136.0° |
| C9 | N8 | C12 | H12A | 129.5° | 102.0° |
| C9 | N8 | C4 | C5 | 112.8° | 90.0° |
| C9 | N8 | C4 | C3 | 67.3° | 89.7° |
| C11 | C10 | H10 | H10A | 122.7° | 122.7° |
| C10 | C11 | C12 | N8 | 15.8° | 25.4° |
| C10 | C11 | C12 | C14 | 119.5° | 118.2° |
| C10 | C11 | C12 | H11 | 121.0° | 118.1° |
| C10 | C11 | C12 | H12 | 104.2° | 144.3° |
| C10 | C11 | C12 | H12A | 138.8° | 93.7° |
| C10 | C11 | C14 | H11 | 121.0° | 123.9° |
| C10 | C11 | C14 | O16 | 161.7° | 118.5° |
| C10 | C11 | C14 | O15 | 18.3° | 61.5° |
| H10 | C10 | C11 | C12 | 139.2° | 94.0° |
| H10 | C10 | C11 | C14 | 19.7° | 24.2° |
| H10 | C10 | C11 | H11 | 99.7° | 148.1° |
| H10A | C10 | C11 | C12 | 103.2° | 143.5° |
| H10A | C10 | C11 | C14 | 137.4° | 98.3° |
| H10A | C10 | C11 | H11 | 17.9° | 25.5° |
| N8 | C12 | C11 | H12 | 120.0° | 118.9° |
| N8 | C12 | C11 | H12A | 123.0° | 119.2° |
| N8 | C12 | H12 | H12A | 123.4° | 122.0° |
| N8 | C12 | C11 | C14 | 103.7° | 143.6° |
| N8 | C12 | C11 | H11 | 136.8° | 92.7° |
| C12 | N8 | C4 | C5 | 67.7° | 90.0° |
| C12 | N8 | C4 | C3 | 112.3° | 90.2° |
| C4 | N8 | C12 | C11 | 174.0° | 162.8° |
| C4 | N8 | C12 | H12 | 66.0° | 44.0° |
| C4 | N8 | C12 | H12A | 51.0° | 77.9° |
| N8 | C4 | C5 | C3 | 179.9° | 179.7° |
| N8 | C4 | C5 | O7 | 0.1° | 0.0° |
| N8 | C4 | C5 | C6 | 179.8° | 180.0° |
| N8 | C4 | C3 | C2 | 180.0° | 179.8° |
| N8 | C4 | C3 | H3 | 0.0° | 0.0° |
| C11 | C12 | H12 | H12A | 123.5° | 122.1° |
| C12 | C11 | C14 | H11 | 121.1° | 123.7° |
| C12 | C11 | C14 | O16 | 80.4° | 6.1° |
| C12 | C11 | C14 | O15 | 99.5° | 173.9° |
| H12 | C12 | C11 | C14 | 136.3° | 97.5° |
| H12 | C12 | C11 | H11 | 16.8° | 26.3° |
| H12A | C12 | C11 | C14 | 19.3° | 24.5° |
| H12A | C12 | C11 | H11 | 100.2° | 148.2° |
| C11 | C14 | O16 | O15 | 180.0° | 180.0° |
| C11 | C14 | O15 | HO15 | 180.0° | 180.0° |
| H11 | C11 | C14 | O16 | 40.7° | 117.6° |
| H11 | C11 | C14 | O15 | 139.3° | 62.4° |
| O16 | C14 | O15 | HO15 | 0.0° | 0.1° |
| C4 | C5 | O7 | C6 | 179.7° | 179.9° |
| C4 | C5 | O7 | HO7 | 6.9° | 89.9° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C5 | C4 | C3 | H3 | 179.9° | 179.7° |
| C3 | C4 | C5 | O7 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.1° | 0.5° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 179.9° | 179.7° |
| O7 | C5 | C6 | C1 | 180.0° | 179.9° |
| O7 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C5 | O7 | HO7 | 172.8° | 90.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C1 | H1 | 179.7° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| H6 | C6 | C1 | C2 | 179.7° | 180.0° |
| H6 | C6 | C1 | H1 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
