HPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N8 | sing | 1.40Å | 1.47Å | |
| C6 | O7 | sing | 1.36Å | 1.36Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| N8 | C9 | sing | 1.46Å | 1.48Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | O17 | sing | 1.43Å | 1.42Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | O18 | sing | 1.43Å | 1.46Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C11 | O12 | sing | 1.43Å | 1.47Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| O12 | P13 | sing | 1.61Å | 1.61Å | |
| P13 | O14 | sing | 1.61Å | 1.62Å | |
| P13 | O15 | sing | 1.61Å | 1.64Å | |
| P13 | O16 | doub | 1.48Å | 1.49Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.0° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | 114.2° | 120.2° |
| C1 | C2 | H2 | 123.3° | 119.9° |
| C6 | C1 | H1 | 118.3° | 120.0° |
| C1 | C6 | C5 | 121.0° | 119.8° |
| C1 | C6 | O7 | 119.2° | 120.1° |
| C3 | C2 | H2 | 122.5° | 119.9° |
| C2 | C3 | C4 | 124.9° | 120.1° |
| C2 | C3 | H3 | 118.5° | 119.9° |
| C4 | C3 | H3 | 116.6° | 119.9° |
| C3 | C4 | C5 | 117.1° | 120.0° |
| C3 | C4 | H4 | 121.8° | 120.0° |
| C5 | C4 | H4 | 121.0° | 120.0° |
| C4 | C5 | C6 | 121.7° | 119.9° |
| C4 | C5 | N8 | 119.2° | 120.1° |
| C6 | C5 | N8 | 119.2° | 120.1° |
| C5 | C6 | O7 | 119.8° | 120.1° |
| C5 | N8 | C9 | 117.2° | 120.0° |
| C5 | N8 | HN8 | 109.4° | 120.0° |
| C6 | O7 | HO7 | 119.2° | 106.8° |
| C9 | N8 | HN8 | 109.4° | 120.0° |
| N8 | C9 | C10 | 114.2° | 109.4° |
| N8 | C9 | O17 | 109.8° | 109.5° |
| N8 | C9 | H9 | 106.3° | 109.5° |
| C10 | C9 | O17 | 110.4° | 109.5° |
| C10 | C9 | H9 | 105.5° | 109.4° |
| C9 | C10 | C11 | 113.1° | 109.4° |
| C9 | C10 | O18 | 102.5° | 109.5° |
| C9 | C10 | H10 | 111.3° | 109.4° |
| O17 | C9 | H9 | 110.4° | 109.5° |
| C9 | O17 | H17 | 109.8° | 106.8° |
| C11 | C10 | O18 | 108.0° | 109.5° |
| C11 | C10 | H10 | 106.1° | 109.5° |
| C10 | C11 | O12 | 106.8° | 109.4° |
| C10 | C11 | H111 | 113.2° | 109.5° |
| C10 | C11 | H112 | 113.2° | 109.5° |
| O18 | C10 | H10 | 116.0° | 109.5° |
| C10 | O18 | H18 | 102.5° | 106.8° |
| O12 | C11 | H111 | 113.2° | 109.5° |
| O12 | C11 | H112 | 113.2° | 109.5° |
| C11 | O12 | P13 | 116.1° | 106.8° |
| H111 | C11 | H112 | 97.2° | 109.5° |
| O12 | P13 | O14 | 106.5° | 109.5° |
| O12 | P13 | O15 | 109.6° | 109.5° |
| O12 | P13 | O16 | 101.8° | 109.5° |
| O14 | P13 | O15 | 111.6° | 109.4° |
| O14 | P13 | O16 | 112.9° | 109.5° |
| P13 | O14 | H14 | 106.5° | 106.8° |
| O15 | P13 | O16 | 113.6° | 109.5° |
| P13 | O15 | H15 | 109.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.1° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C2 | C1 | C6 | O7 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.6° | 179.8° |
| C1 | C6 | C5 | C4 | 0.8° | 0.6° |
| C1 | C6 | C5 | O7 | 179.9° | 179.4° |
| C1 | C6 | C5 | N8 | 179.6° | 179.7° |
| C1 | C6 | O7 | HO7 | 180.0° | 89.9° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.0° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | O7 | 0.3° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 179.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.1° | 179.9° |
| H2 | C2 | C3 | H3 | 0.9° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | N8 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.4° | 179.9° |
| H3 | C3 | C4 | H4 | 0.6° | 0.1° |
| C4 | C5 | C6 | N8 | 179.6° | 179.7° |
| C4 | C5 | C6 | O7 | 179.4° | 180.0° |
| C4 | C5 | N8 | C9 | 61.4° | 0.0° |
| C4 | C5 | N8 | HN8 | 173.4° | 179.9° |
| H4 | C4 | C5 | C6 | 179.7° | 179.7° |
| H4 | C4 | C5 | N8 | 0.1° | 0.0° |
| C5 | C6 | O7 | HO7 | 0.1° | 90.6° |
| C6 | C5 | N8 | C9 | 119.0° | 179.7° |
| C6 | C5 | N8 | HN8 | 6.3° | 0.3° |
| N8 | C5 | C6 | O7 | 0.3° | 0.3° |
| C5 | N8 | C9 | HN8 | 125.3° | 180.0° |
| C5 | N8 | C9 | C10 | 51.7° | 145.0° |
| C5 | N8 | C9 | O17 | 73.0° | 95.0° |
| C5 | N8 | C9 | H9 | 167.6° | 25.0° |
| N8 | C9 | C10 | O17 | 124.3° | 120.0° |
| N8 | C9 | C10 | H9 | 116.4° | 120.0° |
| N8 | C9 | O17 | H9 | 116.8° | 120.0° |
| N8 | C9 | C10 | C11 | 178.9° | 175.0° |
| N8 | C9 | C10 | O18 | 65.0° | 55.0° |
| N8 | C9 | C10 | H10 | 59.7° | 65.0° |
| N8 | C9 | O17 | H17 | 180.0° | 60.0° |
| HN8 | N8 | C9 | C10 | 73.6° | 35.0° |
| HN8 | N8 | C9 | O17 | 161.7° | 85.0° |
| HN8 | N8 | C9 | H9 | 42.3° | 154.9° |
| C10 | C9 | O17 | H9 | 116.3° | 120.0° |
| C9 | C10 | C11 | O18 | 112.8° | 120.0° |
| C9 | C10 | C11 | H10 | 122.2° | 119.9° |
| C9 | C10 | O18 | H10 | 121.5° | 120.0° |
| C9 | C10 | C11 | O12 | 169.6° | 175.0° |
| C9 | C10 | C11 | H111 | 65.1° | 55.0° |
| C9 | C10 | C11 | H112 | 44.3° | 65.0° |
| C10 | C9 | O17 | H17 | 53.2° | 59.9° |
| C9 | C10 | O18 | H18 | 180.0° | 60.0° |
| O17 | C9 | C10 | C11 | 54.6° | 65.0° |
| O17 | C9 | C10 | O18 | 170.7° | 175.0° |
| O17 | C9 | C10 | H10 | 64.6° | 55.0° |
| H9 | C9 | C10 | C11 | 64.7° | 55.0° |
| H9 | C9 | C10 | O18 | 51.4° | 65.0° |
| H9 | C9 | C10 | H10 | 176.1° | 175.0° |
| H9 | C9 | O17 | H17 | 63.1° | 179.9° |
| C11 | C10 | O18 | H10 | 118.9° | 120.0° |
| C10 | C11 | O12 | H111 | 125.3° | 120.0° |
| C10 | C11 | O12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 119.1° | 120.0° |
| C10 | C11 | O12 | P13 | 105.3° | 180.0° |
| C11 | C10 | O18 | H18 | 60.3° | 60.0° |
| O18 | C10 | C11 | O12 | 77.6° | 65.0° |
| O18 | C10 | C11 | H111 | 47.6° | 175.0° |
| O18 | C10 | C11 | H112 | 157.1° | 55.0° |
| H10 | C10 | C11 | O12 | 47.4° | 55.0° |
| H10 | C10 | C11 | H111 | 172.7° | 64.9° |
| H10 | C10 | C11 | H112 | 77.9° | 175.0° |
| H10 | C10 | O18 | H18 | 58.6° | 180.0° |
| O12 | C11 | H111 | H112 | 119.2° | 120.0° |
| C11 | O12 | P13 | O14 | 58.0° | 175.0° |
| C11 | O12 | P13 | O15 | 62.9° | 65.0° |
| C11 | O12 | P13 | O16 | 176.5° | 55.0° |
| H111 | C11 | O12 | P13 | 20.0° | 60.0° |
| H112 | C11 | O12 | P13 | 129.5° | 60.0° |
| O12 | P13 | O14 | O15 | 119.6° | 120.0° |
| O12 | P13 | O14 | O16 | 111.0° | 120.0° |
| O12 | P13 | O15 | O16 | 113.2° | 120.0° |
| O12 | P13 | O14 | H14 | 180.0° | 180.0° |
| O12 | P13 | O15 | H15 | 180.0° | 60.0° |
| O14 | P13 | O15 | O16 | 129.1° | 120.0° |
| O14 | P13 | O15 | H15 | 62.2° | 60.1° |
| O15 | P13 | O14 | H14 | 60.4° | 60.0° |
| O16 | P13 | O14 | H14 | 69.1° | 60.0° |
| O16 | P13 | O15 | H15 | 66.8° | 180.0° |
