P36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.51Å | 1.48Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | sing | 1.47Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | N8 | sing | 1.35Å | 1.38Å | |
| C13 | N8 | sing | 1.36Å | 1.38Å | |
| C10 | C9 | sing | 1.40Å | 1.47Å | |
| C9 | O14 | doub | 1.22Å | 1.22Å | |
| BR23 | C10 | sing | 1.89Å | 1.85Å | |
| C11 | C10 | doub | 1.38Å | 1.34Å | |
| O15 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C12 | sing | 1.41Å | 1.44Å | |
| C12 | C13 | doub | 1.35Å | 1.34Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | C7 | 118.9° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C7 | C5 | C6 | 120.4° | 120.0° |
| C5 | C7 | N8 | 114.5° | 109.4° |
| C5 | C7 | H7 | 107.8° | 109.5° |
| C5 | C7 | H7A | 106.7° | 109.5° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| N8 | C7 | H7 | 107.8° | 109.4° |
| N8 | C7 | H7A | 106.7° | 109.5° |
| C7 | N8 | C9 | 117.8° | 119.5° |
| C7 | N8 | C13 | 119.4° | 119.5° |
| H7 | C7 | H7A | 113.5° | 109.5° |
| C9 | N8 | C13 | 122.8° | 121.0° |
| N8 | C9 | C10 | 116.0° | 120.2° |
| N8 | C9 | O14 | 126.9° | 119.9° |
| N8 | C13 | C12 | 121.6° | 120.9° |
| N8 | C13 | H13 | 119.2° | 119.5° |
| C10 | C9 | O14 | 117.1° | 119.9° |
| C9 | C10 | BR23 | 113.8° | 120.4° |
| C9 | C10 | C11 | 120.1° | 119.1° |
| BR23 | C10 | C11 | 126.1° | 120.5° |
| C10 | C11 | O15 | 117.0° | 120.5° |
| C10 | C11 | C12 | 121.3° | 119.0° |
| O15 | C11 | C12 | 121.7° | 120.5° |
| C11 | O15 | C16 | 117.0° | 117.0° |
| C11 | C12 | C13 | 118.2° | 119.9° |
| C11 | C12 | H12 | 120.9° | 120.1° |
| C13 | C12 | H12 | 120.9° | 120.1° |
| C12 | C13 | H13 | 119.2° | 119.6° |
| O15 | C16 | C17 | 102.3° | 109.5° |
| O15 | C16 | H16 | 111.9° | 109.4° |
| O15 | C16 | H16A | 113.4° | 109.5° |
| C17 | C16 | H16 | 111.9° | 109.5° |
| C17 | C16 | H16A | 113.4° | 109.5° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | C22 | 120.3° | 120.0° |
| H16 | C16 | H16A | 104.1° | 109.5° |
| C18 | C17 | C22 | 119.4° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C17 | C22 | C21 | 120.3° | 120.0° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.1° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | C7 | 180.0° | 179.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | H4 | 0.3° | 0.1° |
| C4 | C5 | C7 | C6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C7 | N8 | 140.4° | 90.0° |
| C4 | C5 | C7 | H7 | 20.4° | 150.1° |
| C4 | C5 | C7 | H7A | 101.9° | 30.0° |
| H4 | C4 | C5 | C7 | 0.2° | 0.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| C7 | C5 | C6 | H6 | 0.0° | 0.3° |
| C5 | C7 | N8 | H7 | 120.0° | 120.0° |
| C5 | C7 | N8 | H7A | 117.8° | 120.0° |
| C5 | C7 | H7 | H7A | 117.9° | 120.0° |
| C5 | C7 | N8 | C9 | 99.1° | 90.0° |
| C5 | C7 | N8 | C13 | 80.6° | 90.3° |
| C6 | C5 | C7 | N8 | 39.6° | 89.7° |
| C6 | C5 | C7 | H7 | 159.6° | 30.2° |
| C6 | C5 | C7 | H7A | 78.1° | 150.3° |
| N8 | C7 | H7 | H7A | 118.0° | 120.0° |
| C7 | N8 | C9 | C13 | 179.7° | 179.7° |
| C7 | N8 | C9 | C10 | 179.4° | 180.0° |
| C7 | N8 | C9 | O14 | 0.7° | 0.1° |
| C7 | N8 | C13 | C12 | 179.9° | 179.7° |
| C7 | N8 | C13 | H13 | 0.1° | 0.2° |
| H7 | C7 | N8 | C9 | 140.9° | 29.9° |
| H7 | C7 | N8 | C13 | 39.4° | 149.7° |
| H7A | C7 | N8 | C9 | 18.7° | 150.0° |
| H7A | C7 | N8 | C13 | 161.6° | 29.7° |
| N8 | C9 | C10 | O14 | 179.9° | 179.9° |
| N8 | C9 | C10 | BR23 | 178.8° | 179.9° |
| N8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C9 | N8 | C13 | C12 | 0.5° | 0.6° |
| C9 | N8 | C13 | H13 | 179.5° | 179.9° |
| C13 | N8 | C9 | C10 | 0.9° | 0.3° |
| C13 | N8 | C9 | O14 | 179.0° | 179.7° |
| N8 | C13 | C12 | C11 | 0.1° | 0.5° |
| N8 | C13 | C12 | H13 | 180.0° | 179.5° |
| N8 | C13 | C12 | H12 | 179.8° | 179.7° |
| C9 | C10 | BR23 | C11 | 179.7° | 180.0° |
| C9 | C10 | C11 | O15 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| O14 | C9 | C10 | BR23 | 1.3° | 0.0° |
| O14 | C9 | C10 | C11 | 179.0° | 180.0° |
| BR23 | C10 | C11 | O15 | 0.3° | 0.0° |
| BR23 | C10 | C11 | C12 | 179.3° | 180.0° |
| C10 | C11 | O15 | C12 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C10 | C11 | O15 | C16 | 176.8° | 114.4° |
| O15 | C11 | C12 | C13 | 179.4° | 179.8° |
| O15 | C11 | C12 | H12 | 0.6° | 0.0° |
| C11 | O15 | C16 | C17 | 179.9° | 174.9° |
| C11 | O15 | C16 | H16 | 60.1° | 54.9° |
| C11 | O15 | C16 | H16A | 57.3° | 65.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | O15 | C16 | 3.7° | 65.6° |
| H12 | C12 | C13 | H13 | 0.2° | 0.2° |
| O15 | C16 | C17 | H16 | 120.0° | 120.0° |
| O15 | C16 | C17 | H16A | 122.6° | 120.0° |
| O15 | C16 | H16 | H16A | 122.9° | 120.0° |
| O15 | C16 | C17 | C18 | 99.7° | 90.0° |
| O15 | C16 | C17 | C22 | 79.4° | 90.3° |
| C17 | C16 | H16 | H16A | 122.9° | 120.0° |
| C16 | C17 | C18 | C22 | 179.1° | 179.7° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C16 | C17 | C22 | C21 | 178.9° | 179.7° |
| C16 | C17 | C22 | H22 | 1.1° | 0.3° |
| H16 | C16 | C17 | C18 | 140.3° | 30.0° |
| H16 | C16 | C17 | C22 | 40.6° | 149.7° |
| H16A | C16 | C17 | C18 | 22.9° | 150.0° |
| H16A | C16 | C17 | C22 | 158.0° | 29.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 179.0° | 179.9° |
| C18 | C17 | C22 | C21 | 0.2° | 0.6° |
| C18 | C17 | C22 | H22 | 179.7° | 180.0° |
| C22 | C17 | C18 | C19 | 0.6° | 0.3° |
| C22 | C17 | C18 | H18 | 179.4° | 179.7° |
| C17 | C22 | C21 | C20 | 0.7° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.4° |
| C17 | C22 | C21 | H21 | 179.3° | 179.6° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H20 | 179.5° | 179.9° |
| H18 | C18 | C19 | C20 | 179.0° | 180.0° |
| H18 | C18 | C19 | H19 | 1.0° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.4° | 0.3° |
| C19 | C20 | C21 | H21 | 179.6° | 179.9° |
| H19 | C19 | C20 | C21 | 179.5° | 180.0° |
| H19 | C19 | C20 | H20 | 0.5° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C20 | C21 | C22 | H22 | 179.3° | 180.0° |
| H20 | C20 | C21 | C22 | 179.7° | 179.8° |
| H20 | C20 | C21 | H21 | 0.3° | 0.0° |
| H21 | C21 | C22 | H22 | 0.7° | 0.2° |
