87H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | N12 | sing | 1.31Å | 1.31Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | N6 | sing | 1.40Å | 1.40Å | |
| N6 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | O18 | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C21 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | F22 | sing | 1.35Å | 1.34Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.2° | 121.1° |
| C16 | C17 | C10 | 119.9° | 119.5° |
| C17 | C16 | H6 | 119.9° | 119.5° |
| C16 | C17 | H7 | 120.1° | 120.2° |
| C16 | C15 | C14 | 121.1° | 121.0° |
| C15 | C16 | H6 | 119.9° | 119.4° |
| C16 | C15 | H9 | 119.4° | 119.5° |
| C17 | C10 | C11 | 121.2° | 122.0° |
| C17 | C10 | C9 | 120.4° | 119.3° |
| C10 | C17 | H7 | 120.1° | 120.3° |
| C15 | C14 | C9 | 120.3° | 119.5° |
| C15 | C14 | H5 | 119.9° | 120.3° |
| C14 | C15 | H9 | 119.4° | 119.5° |
| C11 | C10 | C9 | 118.4° | 118.8° |
| C10 | C11 | N12 | 123.7° | 120.2° |
| C10 | C11 | H4 | 118.1° | 119.9° |
| C10 | C9 | C14 | 118.1° | 119.7° |
| C10 | C9 | C8 | 116.7° | 118.1° |
| C11 | N12 | C13 | 118.6° | 122.9° |
| N12 | C11 | H4 | 118.2° | 119.9° |
| C14 | C9 | C8 | 125.1° | 122.2° |
| C9 | C14 | H5 | 119.9° | 120.2° |
| N12 | C13 | C8 | 123.6° | 121.6° |
| N12 | C13 | H8 | 118.2° | 119.2° |
| C9 | C8 | C13 | 119.0° | 118.4° |
| C9 | C8 | N6 | 119.6° | 120.8° |
| C13 | C8 | N6 | 121.4° | 120.8° |
| C8 | C13 | H8 | 118.2° | 119.2° |
| C8 | N6 | C3 | 124.3° | 120.0° |
| C8 | N6 | H15 | 117.8° | 120.0° |
| N6 | C3 | O18 | 122.3° | 120.0° |
| N6 | C3 | C2 | 113.9° | 120.0° |
| C3 | N6 | H15 | 117.8° | 120.0° |
| O18 | C3 | C2 | 123.8° | 120.0° |
| C3 | C2 | C21 | 111.0° | 109.5° |
| C3 | C2 | C1 | 110.6° | 109.5° |
| C3 | C2 | H1 | 107.1° | 109.5° |
| C21 | C2 | C1 | 113.4° | 109.5° |
| C21 | C2 | H1 | 107.2° | 109.4° |
| C2 | C21 | H12 | 109.5° | 109.5° |
| C2 | C21 | H13 | 109.5° | 109.5° |
| C2 | C21 | H14 | 109.5° | 109.4° |
| C2 | C1 | C20 | 121.2° | 120.0° |
| C2 | C1 | C4 | 119.5° | 120.0° |
| C1 | C2 | H1 | 107.2° | 109.5° |
| C20 | C1 | C4 | 119.3° | 120.0° |
| C1 | C20 | C19 | 120.5° | 120.0° |
| C1 | C20 | H11 | 119.8° | 119.9° |
| C1 | C4 | C5 | 119.0° | 120.0° |
| C1 | C4 | H2 | 120.5° | 120.0° |
| C20 | C19 | C7 | 120.3° | 120.1° |
| C20 | C19 | H10 | 119.9° | 120.0° |
| C19 | C20 | H11 | 119.7° | 120.0° |
| C4 | C5 | C7 | 122.7° | 119.9° |
| C4 | C5 | F22 | 118.3° | 120.0° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C19 | C7 | C5 | 118.2° | 120.0° |
| C19 | C7 | H3 | 120.9° | 120.1° |
| C7 | C19 | H10 | 119.8° | 120.0° |
| C7 | C5 | F22 | 119.1° | 120.0° |
| C5 | C7 | H3 | 120.9° | 120.0° |
| H12 | C21 | H13 | 109.5° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | C17 | C10 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C10 | C11 | 180.0° | 180.0° |
| C16 | C17 | C10 | C9 | 0.1° | 0.2° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C10 | 0.1° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.7° |
| C16 | C15 | C14 | C9 | 0.0° | 0.3° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C15 | C16 | C17 | H7 | 179.9° | 180.0° |
| C17 | C10 | C11 | C9 | 179.9° | 179.8° |
| C17 | C10 | C11 | N12 | 179.8° | 179.9° |
| C17 | C10 | C9 | C14 | 0.0° | 0.2° |
| C17 | C10 | C9 | C8 | 179.7° | 179.8° |
| C17 | C10 | C11 | H4 | 0.2° | 0.2° |
| C10 | C17 | C16 | H6 | 179.9° | 180.0° |
| C15 | C14 | C9 | C10 | 0.0° | 0.0° |
| C15 | C14 | C9 | H5 | 180.0° | 180.0° |
| C15 | C14 | C9 | C8 | 179.7° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C10 | C11 | N12 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | C14 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.2° | 0.3° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C11 | C10 | C17 | H7 | 0.0° | 0.1° |
| C9 | C10 | C11 | N12 | 0.3° | 0.3° |
| C10 | C9 | C14 | C8 | 179.7° | 180.0° |
| C10 | C9 | C8 | C13 | 0.4° | 0.3° |
| C10 | C9 | C8 | N6 | 179.4° | 180.0° |
| C9 | C10 | C11 | H4 | 179.7° | 180.0° |
| C10 | C9 | C14 | H5 | 180.0° | 179.9° |
| C9 | C10 | C17 | H7 | 179.9° | 179.7° |
| C11 | N12 | C13 | C8 | 0.3° | 0.0° |
| C11 | N12 | C13 | H8 | 179.7° | 179.9° |
| C14 | C9 | C8 | C13 | 179.9° | 179.7° |
| C14 | C9 | C8 | N6 | 0.9° | 0.0° |
| C9 | C14 | C15 | H9 | 180.0° | 180.0° |
| N12 | C13 | C8 | C9 | 0.4° | 0.3° |
| N12 | C13 | C8 | H8 | 180.0° | 179.9° |
| N12 | C13 | C8 | N6 | 179.4° | 180.0° |
| C13 | N12 | C11 | H4 | 179.8° | 180.0° |
| C9 | C8 | C13 | N6 | 179.0° | 179.7° |
| C9 | C8 | N6 | C3 | 84.3° | 145.1° |
| C8 | C9 | C14 | H5 | 0.3° | 0.0° |
| C9 | C8 | C13 | H8 | 179.6° | 179.8° |
| C9 | C8 | N6 | H15 | 95.7° | 34.9° |
| C13 | C8 | N6 | C3 | 94.8° | 34.6° |
| C13 | C8 | N6 | H15 | 85.2° | 145.4° |
| C8 | N6 | C3 | H15 | 180.0° | 180.0° |
| C8 | N6 | C3 | O18 | 0.7° | 4.4° |
| C8 | N6 | C3 | C2 | 179.9° | 175.6° |
| N6 | C8 | C13 | H8 | 0.6° | 0.1° |
| N6 | C3 | O18 | C2 | 179.2° | 180.0° |
| N6 | C3 | C2 | C21 | 76.0° | 60.0° |
| N6 | C3 | C2 | C1 | 157.2° | 180.0° |
| N6 | C3 | C2 | H1 | 40.6° | 60.0° |
| O18 | C3 | C2 | C21 | 103.2° | 120.0° |
| O18 | C3 | C2 | C1 | 23.6° | 0.0° |
| O18 | C3 | C2 | H1 | 140.1° | 120.0° |
| O18 | C3 | N6 | H15 | 179.3° | 175.6° |
| C3 | C2 | C21 | C1 | 125.2° | 120.0° |
| C3 | C2 | C21 | H1 | 116.6° | 120.0° |
| C3 | C2 | C1 | H1 | 116.4° | 120.0° |
| C3 | C2 | C1 | C20 | 79.6° | 120.0° |
| C3 | C2 | C1 | C4 | 101.1° | 60.0° |
| C3 | C2 | C21 | H12 | 180.0° | 60.0° |
| C3 | C2 | C21 | H13 | 60.0° | 180.0° |
| C3 | C2 | C21 | H14 | 60.0° | 60.0° |
| C2 | C3 | N6 | H15 | 0.1° | 4.4° |
| C21 | C2 | C1 | H1 | 118.1° | 120.0° |
| C21 | C2 | C1 | C20 | 45.9° | 120.0° |
| C21 | C2 | C1 | C4 | 133.5° | 60.0° |
| C2 | C21 | H12 | H13 | 120.0° | 120.1° |
| C2 | C21 | H12 | H14 | 120.0° | 120.0° |
| C2 | C21 | H13 | H14 | 120.0° | 119.9° |
| C2 | C1 | C20 | C4 | 179.4° | 180.0° |
| C2 | C1 | C20 | C19 | 179.6° | 179.5° |
| C2 | C1 | C4 | C5 | 179.6° | 180.0° |
| C2 | C1 | C4 | H2 | 0.4° | 0.3° |
| C2 | C1 | C20 | H11 | 0.4° | 0.0° |
| C1 | C2 | C21 | H12 | 54.8° | 180.0° |
| C1 | C2 | C21 | H13 | 65.3° | 60.0° |
| C1 | C2 | C21 | H14 | 174.8° | 60.0° |
| C1 | C20 | C19 | H11 | 180.0° | 179.5° |
| C20 | C1 | C4 | C5 | 1.1° | 0.0° |
| C1 | C20 | C19 | C7 | 0.6° | 0.8° |
| C20 | C1 | C2 | H1 | 164.0° | 0.0° |
| C20 | C1 | C4 | H2 | 179.0° | 179.7° |
| C1 | C20 | C19 | H10 | 179.3° | 179.8° |
| C4 | C1 | C20 | C19 | 1.0° | 0.5° |
| C1 | C4 | C5 | H2 | 180.0° | 179.7° |
| C1 | C4 | C5 | C7 | 0.8° | 0.2° |
| C1 | C4 | C5 | F22 | 179.6° | 179.8° |
| C4 | C1 | C2 | H1 | 15.4° | 180.0° |
| C4 | C1 | C20 | H11 | 179.0° | 180.0° |
| C20 | C19 | C7 | H10 | 180.0° | 179.4° |
| C20 | C19 | C7 | C5 | 0.3° | 0.6° |
| C20 | C19 | C7 | H3 | 179.7° | 179.5° |
| C4 | C5 | C7 | C19 | 0.4° | 0.0° |
| C4 | C5 | C7 | F22 | 179.6° | 180.0° |
| C4 | C5 | C7 | H3 | 179.6° | 179.9° |
| C19 | C7 | C5 | H3 | 180.0° | 179.9° |
| C19 | C7 | C5 | F22 | 180.0° | 180.0° |
| C7 | C19 | C20 | H11 | 179.3° | 179.7° |
| C7 | C5 | C4 | H2 | 179.2° | 179.9° |
| C5 | C7 | C19 | H10 | 179.7° | 180.0° |
| F22 | C5 | C4 | H2 | 0.4° | 0.1° |
| F22 | C5 | C7 | H3 | 0.0° | 0.1° |
| H1 | C2 | C21 | H12 | 63.4° | 60.0° |
| H1 | C2 | C21 | H13 | 176.6° | 60.1° |
| H1 | C2 | C21 | H14 | 56.6° | NaN° |
| H3 | C7 | C19 | H10 | 0.3° | 0.1° |
| H5 | C14 | C15 | H9 | 0.0° | 0.0° |
| H6 | C16 | C17 | H7 | 0.1° | 0.0° |
| H6 | C16 | C15 | H9 | 0.1° | 0.0° |
| H10 | C19 | C20 | H11 | 0.7° | 0.3° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
