A1B8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| N8 | C9 | doub | 1.33Å | 1.33Å | Aromatic |
| N8 | N7 | sing | 1.28Å | 1.34Å | Aromatic |
| C9 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C16 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.39Å | 1.38Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | N5 | sing | 1.47Å | 1.46Å | |
| C25 | N2 | sing | 1.47Å | 1.46Å | |
| N5 | C4 | sing | 1.47Å | 1.46Å | |
| N20 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C12 | C13 | C14 | 119.9° | 120.3° |
| C12 | C13 | H13 | 120.0° | 119.8° |
| C13 | C12 | H15 | 119.9° | 119.9° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C12 | C11 | H14 | 119.6° | 120.0° |
| C11 | C12 | H15 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H3 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C11 | C10 | C15 | 118.0° | 119.8° |
| C11 | C10 | C9 | 121.0° | 120.1° |
| C10 | C11 | H14 | 119.5° | 120.1° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C14 | C15 | H2 | 119.6° | 120.1° |
| C15 | C14 | H3 | 120.0° | 119.9° |
| C15 | C10 | C9 | 121.0° | 120.1° |
| C10 | C15 | H2 | 119.6° | 120.1° |
| C10 | C9 | N8 | 114.2° | 120.2° |
| C10 | C9 | C16 | 124.0° | 120.2° |
| C9 | N8 | N7 | 120.9° | 122.3° |
| N8 | C9 | C16 | 121.7° | 119.6° |
| N8 | N7 | C6 | 119.8° | 122.5° |
| C9 | C16 | C17 | 124.7° | 121.1° |
| C9 | C16 | C23 | 116.2° | 117.7° |
| N7 | C6 | C23 | 121.9° | 120.0° |
| N7 | C6 | N5 | 116.2° | 120.0° |
| C21 | C22 | C17 | 119.4° | 119.0° |
| C22 | C21 | N20 | 123.6° | 120.9° |
| C21 | C22 | H4 | 120.3° | 120.5° |
| C22 | C21 | H5 | 118.2° | 119.5° |
| C22 | C17 | C16 | 121.9° | 120.9° |
| C22 | C17 | C18 | 117.0° | 118.2° |
| C17 | C22 | H4 | 120.3° | 120.5° |
| C17 | C16 | C23 | 119.0° | 121.1° |
| C16 | C17 | C18 | 121.0° | 120.9° |
| C16 | C23 | C6 | 118.9° | 117.9° |
| C16 | C23 | H6 | 120.6° | 121.0° |
| C21 | N20 | C19 | 116.7° | 122.0° |
| N20 | C21 | H5 | 118.2° | 119.6° |
| C23 | C6 | N5 | 121.8° | 120.0° |
| C6 | C23 | H6 | 120.5° | 121.1° |
| C6 | N5 | C24 | 123.0° | 111.0° |
| C6 | N5 | C4 | 123.5° | 111.0° |
| C17 | C18 | C19 | 119.5° | 119.0° |
| C17 | C18 | H12 | 120.3° | 120.5° |
| C25 | C24 | N5 | 110.5° | 109.3° |
| C24 | C25 | N2 | 110.8° | 109.4° |
| C24 | C25 | H7 | 109.1° | 109.4° |
| C24 | C25 | H8 | 109.1° | 109.5° |
| C25 | C24 | H9 | 109.2° | 109.5° |
| C25 | C24 | H10 | 109.2° | 109.5° |
| C24 | N5 | C4 | 111.7° | 110.9° |
| N5 | C24 | H9 | 109.2° | 109.5° |
| N5 | C24 | H10 | 109.2° | 109.5° |
| C25 | N2 | C1 | 110.4° | 111.0° |
| C25 | N2 | C3 | 109.0° | 110.8° |
| N2 | C25 | H7 | 109.1° | 109.5° |
| N2 | C25 | H8 | 109.1° | 109.5° |
| N5 | C4 | C3 | 109.9° | 109.4° |
| N5 | C4 | H16 | 109.4° | 109.5° |
| N5 | C4 | H17 | 109.4° | 109.5° |
| N20 | C19 | C18 | 123.7° | 120.9° |
| N20 | C19 | H11 | 118.1° | 119.6° |
| C18 | C19 | H11 | 118.2° | 119.5° |
| C19 | C18 | H12 | 120.3° | 120.5° |
| C1 | N2 | C3 | 110.4° | 111.0° |
| N2 | C1 | H20 | 109.5° | 109.5° |
| N2 | C1 | H21 | 109.5° | 109.5° |
| N2 | C1 | H22 | 109.5° | 109.5° |
| N2 | C3 | C4 | 111.1° | 109.3° |
| N2 | C3 | H18 | 109.1° | 109.5° |
| N2 | C3 | H19 | 109.0° | 109.4° |
| C3 | C4 | H16 | 109.4° | 109.5° |
| C3 | C4 | H17 | 109.3° | 109.5° |
| C4 | C3 | H18 | 109.1° | 109.5° |
| C4 | C3 | H19 | 109.1° | 109.5° |
| H7 | C25 | H8 | 109.5° | 109.5° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.4° |
| H20 | C1 | H22 | 109.4° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H15 | 180.0° | 179.6° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H3 | 179.9° | 179.9° |
| C13 | C12 | C11 | H14 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H14 | 180.0° | 179.4° |
| C12 | C11 | C10 | C15 | 0.0° | 0.6° |
| C12 | C11 | C10 | C9 | 179.1° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C13 | C14 | C15 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.0° | 0.1° |
| C13 | C14 | C15 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | H15 | 179.9° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | C9 | 179.1° | 179.7° |
| C11 | C10 | C9 | N8 | 52.2° | 144.4° |
| C11 | C10 | C9 | C16 | 128.4° | 35.3° |
| C11 | C10 | C15 | H2 | 179.9° | 179.8° |
| C10 | C11 | C12 | H15 | 179.9° | 179.7° |
| C14 | C15 | C10 | H2 | 180.0° | 180.0° |
| C14 | C15 | C10 | C9 | 179.1° | 180.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C15 | C10 | C9 | N8 | 126.8° | 35.3° |
| C15 | C10 | C9 | C16 | 52.5° | 145.0° |
| C10 | C15 | C14 | H3 | 180.0° | 180.0° |
| C15 | C10 | C11 | H14 | 180.0° | 180.0° |
| C10 | C9 | N8 | C16 | 179.4° | 179.7° |
| C10 | C9 | N8 | N7 | 179.9° | 179.7° |
| C10 | C9 | C16 | C17 | 0.2° | 0.1° |
| C10 | C9 | C16 | C23 | 176.4° | 180.0° |
| C9 | C10 | C15 | H2 | 0.9° | 0.1° |
| C9 | C10 | C11 | H14 | 0.9° | 0.3° |
| C9 | N8 | N7 | C6 | 0.8° | 0.6° |
| N8 | C9 | C16 | C17 | 179.5° | 179.7° |
| N8 | C9 | C16 | C23 | 4.3° | 0.4° |
| N7 | N8 | C9 | C16 | 0.5° | 0.6° |
| N8 | N7 | C6 | C23 | 5.1° | 0.2° |
| N8 | N7 | C6 | N5 | 178.8° | 179.7° |
| C9 | C16 | C17 | C22 | 56.9° | 49.7° |
| C9 | C16 | C17 | C23 | 176.1° | 179.9° |
| C9 | C16 | C23 | C6 | 8.3° | 0.1° |
| C9 | C16 | C17 | C18 | 126.1° | 130.0° |
| C9 | C16 | C23 | H6 | 171.7° | 180.0° |
| N7 | C6 | C23 | C16 | 9.1° | 0.0° |
| N7 | C6 | C23 | N5 | 175.8° | 180.0° |
| N7 | C6 | N5 | C24 | 1.4° | 0.0° |
| N7 | C6 | N5 | C4 | 164.6° | 123.9° |
| N7 | C6 | C23 | H6 | 170.9° | 180.0° |
| C21 | C22 | C17 | H4 | 180.0° | 179.9° |
| C21 | C22 | C17 | C16 | 177.0° | 180.0° |
| C22 | C21 | N20 | H5 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 0.2° | 0.3° |
| C22 | C21 | N20 | C19 | 0.1° | 0.4° |
| C22 | C17 | C16 | C18 | 177.1° | 179.7° |
| C22 | C17 | C16 | C23 | 119.2° | 130.3° |
| C17 | C22 | C21 | N20 | 0.2° | 0.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.2° |
| C17 | C22 | C21 | H5 | 179.8° | 180.0° |
| C22 | C17 | C18 | H12 | 179.9° | 179.7° |
| C17 | C16 | C23 | C6 | 175.3° | 180.0° |
| C16 | C17 | C18 | C19 | 177.1° | 179.9° |
| C16 | C17 | C22 | H4 | 3.0° | 0.1° |
| C17 | C16 | C23 | H6 | 4.7° | 0.0° |
| C16 | C17 | C18 | H12 | 2.9° | 0.0° |
| C16 | C23 | C6 | H6 | 180.0° | 180.0° |
| C16 | C23 | C6 | N5 | 175.1° | 180.0° |
| C23 | C16 | C17 | C18 | 57.9° | 50.0° |
| C21 | N20 | C19 | C18 | 0.0° | 0.4° |
| N20 | C21 | C22 | H4 | 179.8° | 179.9° |
| C21 | N20 | C19 | H11 | 180.0° | 179.7° |
| C23 | C6 | N5 | C24 | 177.5° | 180.0° |
| C23 | C6 | N5 | C4 | 19.3° | 56.2° |
| C6 | N5 | C24 | C25 | 140.0° | 176.8° |
| C6 | N5 | C24 | C4 | 165.0° | 123.9° |
| C6 | N5 | C4 | C3 | 139.0° | 176.8° |
| N5 | C6 | C23 | H6 | 4.9° | 0.0° |
| C6 | N5 | C24 | H9 | 99.9° | 63.3° |
| C6 | N5 | C24 | H10 | 19.8° | 56.8° |
| C6 | N5 | C4 | H16 | 100.9° | 56.8° |
| C6 | N5 | C4 | H17 | 19.0° | 63.2° |
| C17 | C18 | C19 | N20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C22 | H4 | 179.8° | 179.8° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C25 | C24 | N5 | H9 | 120.1° | 119.9° |
| C25 | C24 | N5 | H10 | 120.2° | 120.0° |
| C24 | C25 | N2 | H7 | 120.2° | 119.9° |
| C24 | C25 | N2 | H8 | 120.2° | 120.0° |
| C25 | C24 | N5 | C4 | 55.1° | 59.3° |
| C24 | C25 | N2 | C1 | 179.6° | 176.8° |
| C24 | C25 | N2 | C3 | 58.1° | 59.4° |
| C24 | C25 | H7 | H8 | 119.4° | 120.0° |
| C25 | C24 | H9 | H10 | 119.5° | 120.1° |
| N5 | C24 | C25 | N2 | 56.3° | 58.4° |
| C24 | N5 | C4 | C3 | 56.1° | 59.3° |
| N5 | C24 | C25 | H7 | 64.0° | 178.4° |
| N5 | C24 | C25 | H8 | 176.5° | 61.6° |
| N5 | C24 | H9 | H10 | 119.6° | 120.1° |
| C24 | N5 | C4 | H16 | 64.0° | 179.3° |
| C24 | N5 | C4 | H17 | 176.2° | 60.7° |
| C25 | N2 | C1 | C3 | 120.6° | 123.7° |
| C25 | N2 | C3 | C4 | 59.7° | 59.3° |
| N2 | C25 | H7 | H8 | 119.4° | 120.1° |
| N2 | C25 | C24 | H9 | 63.9° | 61.5° |
| N2 | C25 | C24 | H10 | 176.4° | 178.4° |
| C25 | N2 | C3 | H18 | 60.6° | 60.6° |
| C25 | N2 | C3 | H19 | 179.9° | 179.3° |
| C25 | N2 | C1 | H20 | 180.0° | 63.8° |
| C25 | N2 | C1 | H21 | 60.0° | 56.2° |
| C25 | N2 | C1 | H22 | 60.0° | 176.3° |
| N5 | C4 | C3 | N2 | 58.5° | 58.4° |
| N5 | C4 | C3 | H16 | 120.1° | 120.0° |
| N5 | C4 | C3 | H17 | 120.1° | 120.0° |
| C4 | N5 | C24 | H9 | 65.1° | 60.6° |
| C4 | N5 | C24 | H10 | 175.2° | 179.3° |
| N5 | C4 | H16 | H17 | 119.8° | 120.0° |
| N5 | C4 | C3 | H18 | 61.7° | 61.6° |
| N5 | C4 | C3 | H19 | 178.8° | 178.3° |
| N20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C19 | N20 | C21 | H5 | 179.9° | 179.7° |
| N20 | C19 | C18 | H12 | 179.9° | 180.0° |
| C1 | N2 | C3 | C4 | 178.9° | 176.8° |
| C1 | N2 | C25 | H7 | 59.4° | 56.9° |
| C1 | N2 | C25 | H8 | 60.2° | 63.2° |
| C1 | N2 | C3 | H18 | 60.8° | 63.2° |
| C1 | N2 | C3 | H19 | 58.6° | 56.9° |
| N2 | C1 | H20 | H21 | 120.0° | 120.0° |
| N2 | C1 | H20 | H22 | 120.0° | 120.0° |
| N2 | C1 | H21 | H22 | 120.0° | 120.0° |
| N2 | C3 | C4 | H18 | 120.3° | 120.0° |
| N2 | C3 | C4 | H19 | 120.2° | 119.9° |
| C3 | N2 | C25 | H7 | 62.1° | 179.3° |
| C3 | N2 | C25 | H8 | 178.3° | 60.6° |
| N2 | C3 | C4 | H16 | 61.5° | 178.4° |
| N2 | C3 | C4 | H17 | 178.6° | 61.6° |
| N2 | C3 | H18 | H19 | 119.2° | 120.0° |
| C3 | N2 | C1 | H20 | 59.4° | 60.0° |
| C3 | N2 | C1 | H21 | 60.6° | 180.0° |
| C3 | N2 | C1 | H22 | 179.4° | 60.0° |
| C3 | C4 | H16 | H17 | 119.8° | 120.0° |
| C4 | C3 | H18 | H19 | 119.3° | 120.1° |
| H2 | C15 | C14 | H3 | 0.0° | 0.0° |
| H3 | C14 | C13 | H13 | 0.1° | 0.1° |
| H4 | C22 | C21 | H5 | 0.2° | 0.0° |
| H7 | C25 | C24 | H9 | 175.9° | 58.4° |
| H7 | C25 | C24 | H10 | 56.2° | 61.6° |
| H8 | C25 | C24 | H9 | 56.3° | 178.5° |
| H8 | C25 | C24 | H10 | 63.4° | 58.4° |
| H11 | C19 | C18 | H12 | 0.1° | 0.0° |
| H13 | C13 | C12 | H15 | 0.1° | 0.0° |
| H14 | C11 | C12 | H15 | 0.1° | 0.3° |
| H16 | C4 | C3 | H18 | 178.2° | 58.4° |
| H16 | C4 | C3 | H19 | 58.7° | 61.7° |
| H17 | C4 | C3 | H18 | 58.3° | 178.5° |
| H17 | C4 | C3 | H19 | 61.2° | 58.3° |
| H20 | C1 | H21 | H22 | 120.0° | 120.0° |
