790
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H21A | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N5 | sing | 1.40Å | 1.38Å | |
| C4 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| N5 | C6 | sing | 1.46Å | 1.47Å | |
| N5 | HN5 | sing | 1.01Å | 1.02Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O17 | sing | 1.36Å | 1.38Å | |
| O17 | P18 | sing | 1.61Å | 1.58Å | |
| P18 | O19 | sing | 1.61Å | 1.53Å | |
| P18 | O20 | doub | 1.48Å | 1.53Å | |
| P18 | O21 | sing | 1.61Å | 1.49Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 111.6° | 107.4° |
| C2 | C1 | H11 | 111.4° | 109.9° |
| C2 | C1 | H12 | 111.4° | 109.9° |
| C1 | C2 | C3 | 115.7° | 109.3° |
| C1 | C2 | H21A | 110.0° | 109.5° |
| C1 | C2 | H22 | 110.0° | 109.5° |
| C6 | C1 | H11 | 111.4° | 109.8° |
| C6 | C1 | H12 | 111.5° | 109.8° |
| C1 | C6 | N5 | 113.1° | 108.9° |
| C1 | C6 | H61 | 110.9° | 109.6° |
| C1 | C6 | H62 | 110.8° | 109.6° |
| H11 | C1 | H12 | 98.9° | 110.0° |
| C3 | C2 | H21A | 110.0° | 109.5° |
| C3 | C2 | H22 | 109.9° | 109.5° |
| C2 | C3 | C4 | 122.3° | 122.3° |
| C2 | C3 | C13 | 119.1° | 117.7° |
| H21A | C2 | H22 | 100.2° | 109.5° |
| C4 | C3 | C13 | 118.4° | 120.0° |
| C3 | C4 | N5 | 118.6° | 123.9° |
| C3 | C4 | C16 | 119.1° | 119.1° |
| C3 | C13 | C14 | 120.8° | 120.7° |
| C3 | C13 | H13 | 119.3° | 119.6° |
| N5 | C4 | C16 | 121.5° | 117.0° |
| C4 | N5 | C6 | 119.3° | 110.0° |
| C4 | N5 | HN5 | 108.6° | 106.9° |
| C4 | C16 | C15 | 121.7° | 120.5° |
| C4 | C16 | O17 | 119.3° | 119.8° |
| C6 | N5 | HN5 | 108.7° | 106.7° |
| N5 | C6 | H61 | 110.9° | 109.5° |
| N5 | C6 | H62 | 110.9° | 109.5° |
| H61 | C6 | H62 | 99.5° | 109.7° |
| C14 | C13 | H13 | 119.9° | 119.7° |
| C13 | C14 | C15 | 121.4° | 119.8° |
| C13 | C14 | H14 | 119.9° | 120.1° |
| C15 | C14 | H14 | 118.7° | 120.1° |
| C14 | C15 | C16 | 117.5° | 119.9° |
| C14 | C15 | H15 | 121.0° | 120.0° |
| C16 | C15 | H15 | 121.5° | 120.1° |
| C15 | C16 | O17 | 119.1° | 119.7° |
| C16 | O17 | P18 | 111.2° | 106.8° |
| O17 | P18 | O19 | 91.8° | 109.5° |
| O17 | P18 | O20 | 118.9° | 109.4° |
| O17 | P18 | O21 | 115.5° | 109.5° |
| O19 | P18 | O20 | 107.8° | 109.4° |
| O19 | P18 | O21 | 112.5° | 109.4° |
| P18 | O19 | H19 | 91.8° | 106.9° |
| O20 | P18 | O21 | 109.0° | 109.5° |
| P18 | O21 | H21 | 115.5° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 125.3° | 119.5° |
| C2 | C1 | C6 | H12 | 125.2° | 119.5° |
| C2 | C1 | H11 | H12 | 117.3° | 121.1° |
| C1 | C2 | C3 | H21A | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21A | H22 | 115.8° | 120.1° |
| C1 | C2 | C3 | C4 | 6.7° | 12.4° |
| C1 | C2 | C3 | C13 | 169.2° | 167.6° |
| C2 | C1 | C6 | N5 | 48.0° | 70.8° |
| C2 | C1 | C6 | H61 | 173.2° | 49.0° |
| C2 | C1 | C6 | H62 | 77.2° | 169.4° |
| C6 | C1 | H11 | H12 | 117.4° | 121.0° |
| C6 | C1 | C2 | C3 | 22.6° | 44.8° |
| C6 | C1 | C2 | H21A | 102.7° | 75.1° |
| C6 | C1 | C2 | H22 | 147.9° | 164.8° |
| C1 | C6 | N5 | C4 | 47.2° | 57.7° |
| C1 | C6 | N5 | H61 | 125.2° | 119.8° |
| C1 | C6 | N5 | H62 | 125.2° | 119.9° |
| C1 | C6 | N5 | HN5 | 78.1° | 173.3° |
| C1 | C6 | H61 | H62 | 116.7° | 120.4° |
| H11 | C1 | C2 | C3 | 102.6° | 164.3° |
| H11 | C1 | C2 | H21A | 132.1° | 44.3° |
| H11 | C1 | C2 | H22 | 22.6° | 75.7° |
| H11 | C1 | C6 | N5 | 77.2° | 169.7° |
| H11 | C1 | C6 | H61 | 48.0° | 70.6° |
| H11 | C1 | C6 | H62 | 157.5° | 49.9° |
| H12 | C1 | C2 | C3 | 147.9° | 74.6° |
| H12 | C1 | C2 | H21A | 22.6° | 165.4° |
| H12 | C1 | C2 | H22 | 86.8° | 45.4° |
| H12 | C1 | C6 | N5 | 173.3° | 48.7° |
| H12 | C1 | C6 | H61 | 61.5° | 168.4° |
| H12 | C1 | C6 | H62 | 48.0° | 71.2° |
| C3 | C2 | H21A | H22 | 115.7° | 120.1° |
| C2 | C3 | C4 | C13 | 175.9° | 180.0° |
| C2 | C3 | C4 | N5 | 11.2° | 0.3° |
| C2 | C3 | C4 | C16 | 178.3° | 179.1° |
| C2 | C3 | C13 | C14 | 173.9° | 179.6° |
| C2 | C3 | C13 | H13 | 6.2° | 0.5° |
| H21A | C2 | C3 | C4 | 132.0° | 107.5° |
| H21A | C2 | C3 | C13 | 43.9° | 72.5° |
| H22 | C2 | C3 | C4 | 118.6° | 132.4° |
| H22 | C2 | C3 | C13 | 65.6° | 47.7° |
| C3 | C4 | N5 | C16 | 170.3° | 179.3° |
| C3 | C4 | N5 | C6 | 16.6° | 23.2° |
| C3 | C4 | N5 | HN5 | 108.7° | 138.7° |
| C4 | C3 | C13 | C14 | 2.2° | 0.4° |
| C4 | C3 | C13 | H13 | 177.8° | 179.5° |
| C3 | C4 | C16 | C15 | 12.3° | 0.9° |
| C3 | C4 | C16 | O17 | 167.1° | 179.4° |
| C13 | C3 | C4 | N5 | 164.7° | 179.8° |
| C13 | C3 | C4 | C16 | 5.8° | 0.9° |
| C3 | C13 | C14 | H13 | 180.0° | 179.9° |
| C3 | C13 | C14 | C15 | 4.2° | 0.2° |
| C3 | C13 | C14 | H14 | 175.8° | 179.9° |
| C4 | N5 | C6 | HN5 | 125.2° | 115.6° |
| C4 | N5 | C6 | H61 | 172.4° | 62.1° |
| C4 | N5 | C6 | H62 | 78.1° | 177.6° |
| N5 | C4 | C16 | C15 | 157.9° | 179.8° |
| N5 | C4 | C16 | O17 | 22.7° | 0.0° |
| C16 | C4 | N5 | C6 | 153.7° | 156.2° |
| C16 | C4 | N5 | HN5 | 81.1° | 40.6° |
| C4 | C16 | C15 | C14 | 10.1° | 0.3° |
| C4 | C16 | C15 | O17 | 179.3° | 179.7° |
| C4 | C16 | C15 | H15 | 169.9° | 179.8° |
| C4 | C16 | O17 | P18 | 69.1° | 103.7° |
| N5 | C6 | H61 | H62 | 116.8° | 120.2° |
| HN5 | N5 | C6 | H61 | 47.2° | 53.5° |
| HN5 | N5 | C6 | H62 | 156.7° | 66.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.9° | 0.2° |
| C13 | C14 | C15 | H15 | 178.1° | 179.7° |
| H13 | C13 | C14 | C15 | 175.7° | 179.9° |
| H13 | C13 | C14 | H14 | 4.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 169.2° | 180.0° |
| H14 | C14 | C15 | C16 | 178.1° | 179.8° |
| H14 | C14 | C15 | H15 | 1.9° | 0.2° |
| C15 | C16 | O17 | P18 | 110.3° | 76.0° |
| H15 | C15 | C16 | O17 | 10.8° | 0.0° |
| C16 | O17 | P18 | O19 | 176.6° | 174.3° |
| C16 | O17 | P18 | O20 | 65.1° | 54.4° |
| C16 | O17 | P18 | O21 | 67.4° | 65.6° |
| O17 | P18 | O19 | O20 | 121.2° | 120.0° |
| O17 | P18 | O19 | O21 | 118.6° | 120.1° |
| O17 | P18 | O20 | O21 | 135.3° | 120.0° |
| O17 | P18 | O19 | H19 | 180.0° | 180.0° |
| O17 | P18 | O21 | H21 | 180.0° | 60.0° |
| O19 | P18 | O20 | O21 | 122.4° | 119.9° |
| O19 | P18 | O21 | H21 | 76.5° | 60.0° |
| O20 | P18 | O19 | H19 | 58.8° | 60.1° |
| O20 | P18 | O21 | H21 | 43.1° | 180.0° |
| O21 | P18 | O19 | H19 | 61.4° | 59.9° |
