P8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | BR8 | sing | 1.89Å | 1.89Å | |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.48Å | 1.52Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N10 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | O9 | doub | 1.22Å | 1.23Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C13 | N10 | sing | 1.47Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C15 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | N16 | sing | 1.49Å | 1.48Å | |
| N16 | C20 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.55Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.54Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.6° | 119.2° |
| C2 | C1 | BR8 | 118.7° | 120.4° |
| C1 | C2 | N3 | 120.4° | 121.1° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C6 | C1 | BR8 | 120.7° | 120.4° |
| C1 | C6 | C5 | 117.1° | 118.4° |
| C1 | C6 | H6 | 121.5° | 120.8° |
| N3 | C2 | H2 | 119.8° | 119.5° |
| C2 | N3 | C4 | 121.2° | 121.9° |
| N3 | C4 | C5 | 121.1° | 120.6° |
| N3 | C4 | H4 | 119.4° | 119.7° |
| C5 | C4 | H4 | 119.4° | 119.7° |
| C4 | C5 | C7 | 117.6° | 120.6° |
| C4 | C5 | C6 | 119.6° | 118.8° |
| C7 | C5 | C6 | 122.8° | 120.6° |
| C5 | C7 | N10 | 122.3° | 120.0° |
| C5 | C7 | O9 | 118.6° | 120.0° |
| C5 | C6 | H6 | 121.4° | 120.8° |
| N10 | C7 | O9 | 118.9° | 120.0° |
| C7 | N10 | C11 | 121.7° | 120.6° |
| C7 | N10 | C13 | 120.6° | 120.6° |
| C11 | N10 | C13 | 117.4° | 118.7° |
| N10 | C11 | C12 | 104.9° | 108.8° |
| N10 | C11 | H11 | 111.0° | 109.5° |
| N10 | C11 | H11A | 111.0° | 109.6° |
| N10 | C13 | C14 | 109.4° | 108.8° |
| N10 | C13 | H13 | 109.5° | 109.5° |
| N10 | C13 | H13A | 109.5° | 109.6° |
| C12 | C11 | H11 | 111.1° | 109.6° |
| C12 | C11 | H11A | 111.0° | 109.6° |
| C11 | C12 | C15 | 111.7° | 109.4° |
| C11 | C12 | H12 | 108.8° | 109.5° |
| C11 | C12 | H12A | 108.7° | 109.5° |
| H11 | C11 | H11A | 107.9° | 109.7° |
| C15 | C12 | H12 | 108.7° | 109.5° |
| C15 | C12 | H12A | 108.7° | 109.5° |
| C12 | C15 | C14 | 110.0° | 109.7° |
| C12 | C15 | N16 | 109.9° | 109.5° |
| C12 | C15 | H15 | 109.4° | 109.4° |
| H12 | C12 | H12A | 110.2° | 109.4° |
| C14 | C13 | H13 | 109.5° | 109.6° |
| C14 | C13 | H13A | 109.5° | 109.6° |
| C13 | C14 | C15 | 111.3° | 109.2° |
| C13 | C14 | H14 | 108.9° | 109.5° |
| C13 | C14 | H14A | 108.9° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.7° |
| C15 | C14 | H14 | 108.9° | 109.7° |
| C15 | C14 | H14A | 108.9° | 109.5° |
| C14 | C15 | N16 | 111.3° | 109.6° |
| C14 | C15 | H15 | 108.0° | 109.2° |
| H14 | C14 | H14A | 110.0° | 109.5° |
| N16 | C15 | H15 | 108.1° | 109.5° |
| C15 | N16 | C17 | 111.2° | 111.0° |
| C15 | N16 | C20 | 112.0° | 111.0° |
| C17 | N16 | C20 | 104.1° | 105.8° |
| N16 | C17 | C18 | 104.9° | 103.2° |
| N16 | C17 | H17 | 111.0° | 110.7° |
| N16 | C17 | H17A | 111.0° | 110.7° |
| N16 | C20 | C19 | 102.0° | 107.1° |
| N16 | C20 | H20 | 112.0° | 110.0° |
| N16 | C20 | H20A | 112.1° | 109.9° |
| C18 | C17 | H17 | 111.0° | 110.7° |
| C18 | C17 | H17A | 111.0° | 110.6° |
| C17 | C18 | C19 | 105.0° | 103.0° |
| C17 | C18 | H18 | 111.0° | 110.7° |
| C17 | C18 | H18A | 111.0° | 110.8° |
| H17 | C17 | H17A | 107.9° | 110.7° |
| C19 | C18 | H18 | 111.0° | 110.7° |
| C19 | C18 | H18A | 111.0° | 110.7° |
| C18 | C19 | C20 | 103.5° | 105.1° |
| C18 | C19 | H19 | 111.5° | 110.3° |
| C18 | C19 | H19A | 111.5° | 110.3° |
| H18 | C18 | H18A | 107.9° | 110.8° |
| C20 | C19 | H19 | 111.5° | 110.3° |
| C20 | C19 | H19A | 111.5° | 110.4° |
| C19 | C20 | H20 | 112.0° | 109.9° |
| C19 | C20 | H20A | 112.0° | 109.9° |
| H19 | C19 | H19A | 107.3° | 110.3° |
| H20 | C20 | H20A | 106.8° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | BR8 | 179.5° | 179.7° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H6 | 179.6° | 179.7° |
| C6 | C1 | C2 | N3 | 0.2° | 0.1° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| BR8 | C1 | C2 | N3 | 179.3° | 179.7° |
| BR8 | C1 | C2 | H2 | 0.6° | 0.3° |
| BR8 | C1 | C6 | C5 | 179.9° | 179.7° |
| BR8 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | N3 | C4 | 179.6° | 179.9° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C7 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C5 | C7 | C6 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.3° | 179.7° |
| C4 | C5 | C7 | N10 | 106.9° | 129.7° |
| C4 | C5 | C7 | O9 | 66.6° | 50.3° |
| H4 | C4 | C5 | C7 | 0.0° | 0.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| C7 | C5 | C6 | H6 | 0.1° | 0.3° |
| C5 | C7 | N10 | O9 | 173.5° | 180.0° |
| C5 | C7 | N10 | C11 | 7.2° | 3.7° |
| C5 | C7 | N10 | C13 | 179.0° | 176.5° |
| C6 | C5 | C7 | N10 | 73.8° | 50.3° |
| C6 | C5 | C7 | O9 | 112.7° | 129.7° |
| C7 | N10 | C11 | C13 | 174.1° | 179.8° |
| C7 | N10 | C11 | C12 | 113.9° | 126.4° |
| C7 | N10 | C11 | H11 | 6.1° | 6.6° |
| C7 | N10 | C11 | H11A | 126.1° | 113.9° |
| C7 | N10 | C13 | C14 | 117.3° | 126.4° |
| C7 | N10 | C13 | H13 | 122.7° | 113.9° |
| C7 | N10 | C13 | H13A | 2.7° | 6.5° |
| O9 | C7 | N10 | C11 | 179.3° | 176.3° |
| O9 | C7 | N10 | C13 | 5.5° | 3.5° |
| N10 | C11 | C12 | H11 | 120.0° | 119.7° |
| N10 | C11 | C12 | H11A | 120.0° | 119.8° |
| N10 | C11 | H11 | H11A | 121.9° | 120.3° |
| N10 | C11 | C12 | C15 | 59.4° | 54.6° |
| N10 | C11 | C12 | H12 | 60.6° | 65.4° |
| N10 | C11 | C12 | H12A | 179.4° | 174.7° |
| C11 | N10 | C13 | C14 | 56.9° | 53.8° |
| C11 | N10 | C13 | H13 | 63.1° | 65.9° |
| C11 | N10 | C13 | H13A | 176.9° | 173.7° |
| C13 | N10 | C11 | C12 | 60.2° | 53.8° |
| C13 | N10 | C11 | H11 | 179.8° | 173.6° |
| C13 | N10 | C11 | H11A | 59.8° | 65.9° |
| N10 | C13 | C14 | H13 | 120.0° | 119.8° |
| N10 | C13 | C14 | H13A | 120.0° | 119.8° |
| N10 | C13 | H13 | H13A | 120.0° | 120.3° |
| N10 | C13 | C14 | C15 | 50.0° | 54.5° |
| N10 | C13 | C14 | H14 | 170.1° | 174.6° |
| N10 | C13 | C14 | H14A | 70.0° | 65.4° |
| C12 | C11 | H11 | H11A | 121.9° | 120.4° |
| C11 | C12 | C15 | H12 | 120.0° | 120.0° |
| C11 | C12 | C15 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.1° | 120.0° |
| C11 | C12 | C15 | C14 | 59.4° | 61.1° |
| C11 | C12 | C15 | N16 | 177.7° | 178.6° |
| C11 | C12 | C15 | H15 | 59.1° | 58.6° |
| H11 | C11 | C12 | C15 | 179.4° | 174.4° |
| H11 | C11 | C12 | H12 | 59.4° | 54.4° |
| H11 | C11 | C12 | H12A | 60.6° | 65.6° |
| H11A | C11 | C12 | C15 | 60.6° | 65.1° |
| H11A | C11 | C12 | H12 | 179.4° | 174.9° |
| H11A | C11 | C12 | H12A | 59.4° | 54.9° |
| C15 | C12 | H12 | H12A | 119.0° | 120.1° |
| C12 | C15 | C14 | C13 | 53.1° | 61.1° |
| C12 | C15 | C14 | N16 | 122.1° | 120.2° |
| C12 | C15 | C14 | H15 | 119.3° | 119.9° |
| C12 | C15 | C14 | H14 | 173.1° | 179.0° |
| C12 | C15 | C14 | H14A | 66.9° | 58.8° |
| C12 | C15 | N16 | H15 | 119.4° | 120.0° |
| C12 | C15 | N16 | C17 | 70.4° | 62.6° |
| C12 | C15 | N16 | C20 | 173.6° | 180.0° |
| H12 | C12 | C15 | C14 | 60.6° | 58.9° |
| H12 | C12 | C15 | N16 | 62.3° | 61.4° |
| H12 | C12 | C15 | H15 | 179.1° | 178.6° |
| H12A | C12 | C15 | C14 | 179.4° | 178.8° |
| H12A | C12 | C15 | N16 | 57.7° | 58.6° |
| H12A | C12 | C15 | H15 | 60.9° | 61.4° |
| C14 | C13 | H13 | H13A | 120.0° | 120.4° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H14A | 120.0° | 119.9° |
| C13 | C14 | H14 | H14A | 119.3° | 120.0° |
| C13 | C14 | C15 | N16 | 175.2° | 178.7° |
| C13 | C14 | C15 | H15 | 66.2° | 58.9° |
| H13 | C13 | C14 | C15 | 69.9° | 65.2° |
| H13 | C13 | C14 | H14 | 50.1° | 54.8° |
| H13 | C13 | C14 | H14A | 170.0° | 174.9° |
| H13A | C13 | C14 | C15 | 170.1° | 174.3° |
| H13A | C13 | C14 | H14 | 69.9° | 65.6° |
| H13A | C13 | C14 | H14A | 50.0° | 54.4° |
| C15 | C14 | H14 | H14A | 119.3° | 120.2° |
| C14 | C15 | N16 | H15 | 118.5° | 119.7° |
| C14 | C15 | N16 | C17 | 167.5° | 177.1° |
| C14 | C15 | N16 | C20 | 51.4° | 59.7° |
| H14 | C14 | C15 | N16 | 64.8° | 58.8° |
| H14 | C14 | C15 | H15 | 53.8° | 61.1° |
| H14A | C14 | C15 | N16 | 55.2° | 61.4° |
| H14A | C14 | C15 | H15 | 173.7° | 178.7° |
| C15 | N16 | C17 | C20 | 120.8° | 120.5° |
| C15 | N16 | C17 | C18 | 155.1° | 159.7° |
| C15 | N16 | C17 | H17 | 84.9° | 81.8° |
| C15 | N16 | C17 | H17A | 35.1° | 41.3° |
| C15 | N16 | C20 | C19 | 166.0° | 145.9° |
| C15 | N16 | C20 | H20 | 46.0° | 26.5° |
| C15 | N16 | C20 | H20A | 74.0° | 94.8° |
| H15 | C15 | N16 | C17 | 49.0° | 57.4° |
| H15 | C15 | N16 | C20 | 67.0° | 60.0° |
| N16 | C17 | C18 | H17 | 120.0° | 118.5° |
| N16 | C17 | C18 | H17A | 120.0° | 118.4° |
| N16 | C17 | H17 | H17A | 121.9° | 123.1° |
| N16 | C17 | C18 | C19 | 9.3° | 37.4° |
| N16 | C17 | C18 | H18 | 110.7° | 81.0° |
| N16 | C17 | C18 | H18A | 129.3° | 155.7° |
| C17 | N16 | C20 | C19 | 45.8° | 25.3° |
| C17 | N16 | C20 | H20 | 74.2° | 94.0° |
| C17 | N16 | C20 | H20A | 165.8° | 144.7° |
| C20 | N16 | C17 | C18 | 34.2° | 39.2° |
| C20 | N16 | C17 | H17 | 154.2° | 157.7° |
| C20 | N16 | C17 | H17A | 85.7° | 79.2° |
| N16 | C20 | C19 | C18 | 39.0° | 1.2° |
| N16 | C20 | C19 | H20 | 120.0° | 119.4° |
| N16 | C20 | C19 | H20A | 120.0° | 119.3° |
| N16 | C20 | C19 | H19 | 81.0° | 117.7° |
| N16 | C20 | C19 | H19A | 159.0° | 120.2° |
| N16 | C20 | H20 | H20A | 123.0° | 121.2° |
| C18 | C17 | H17 | H17A | 121.9° | 123.1° |
| C17 | C18 | C19 | H18 | 120.0° | 118.4° |
| C17 | C18 | C19 | H18A | 120.0° | 118.4° |
| C17 | C18 | H18 | H18A | 121.8° | 123.3° |
| C17 | C18 | C19 | C20 | 18.0° | 21.9° |
| C17 | C18 | C19 | H19 | 102.0° | 140.8° |
| C17 | C18 | C19 | H19A | 138.1° | 97.0° |
| H17 | C17 | C18 | C19 | 129.3° | 155.9° |
| H17 | C17 | C18 | H18 | 9.3° | 37.5° |
| H17 | C17 | C18 | H18A | 110.7° | 85.8° |
| H17A | C17 | C18 | C19 | 110.7° | 81.0° |
| H17A | C17 | C18 | H18 | 129.3° | 160.6° |
| H17A | C17 | C18 | H18A | 9.3° | 37.3° |
| C19 | C18 | H18 | H18A | 121.8° | 123.2° |
| C18 | C19 | C20 | H19 | 120.0° | 118.9° |
| C18 | C19 | C20 | H19A | 120.0° | 118.9° |
| C18 | C19 | H19 | H19A | 122.4° | 122.1° |
| C18 | C19 | C20 | H20 | 81.0° | 118.1° |
| C18 | C19 | C20 | H20A | 159.0° | 120.6° |
| H18 | C18 | C19 | C20 | 138.1° | 96.4° |
| H18 | C18 | C19 | H19 | 18.0° | 22.5° |
| H18 | C18 | C19 | H19A | 101.9° | 144.6° |
| H18A | C18 | C19 | C20 | 101.9° | 140.3° |
| H18A | C18 | C19 | H19 | 138.0° | 100.8° |
| H18A | C18 | C19 | H19A | 18.1° | 21.4° |
| C20 | C19 | H19 | H19A | 122.4° | 122.2° |
| C19 | C20 | H20 | H20A | 123.0° | 121.2° |
| H19 | C19 | C20 | H20 | 159.0° | 123.0° |
| H19 | C19 | C20 | H20A | 39.1° | 1.7° |
| H19A | C19 | C20 | H20 | 39.0° | 0.8° |
| H19A | C19 | C20 | H20A | 80.9° | 120.5° |
