B77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | O10 | sing | 1.36Å | 1.42Å | |
| C5 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| O8 | C9 | sing | 1.43Å | 1.45Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C12 | N13 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | C7 | 119.7° | 119.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| C3 | C2 | C7 | 119.8° | 120.1° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 119.4° | 120.0° |
| C2 | C7 | C6 | 119.5° | 120.2° |
| C2 | C7 | H7 | 120.3° | 119.9° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | O10 | 123.1° | 120.0° |
| C4 | C3 | H3 | 119.3° | 120.0° |
| C5 | C4 | O10 | 117.3° | 120.1° |
| C4 | C5 | C6 | 119.4° | 119.8° |
| C4 | C5 | O8 | 118.2° | 120.1° |
| C4 | O10 | C11 | 119.1° | 117.0° |
| C6 | C5 | O8 | 122.4° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C5 | O8 | C9 | 116.5° | 117.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 120.3° | 119.9° |
| O8 | C9 | H9 | 109.5° | 109.5° |
| O8 | C9 | H9A | 109.5° | 109.5° |
| O8 | C9 | H9B | 109.4° | 109.5° |
| O10 | C11 | C12 | 110.1° | 109.5° |
| O10 | C11 | H11 | 109.3° | 109.4° |
| O10 | C11 | H11A | 109.3° | 109.4° |
| C11 | C12 | N13 | 118.5° | 119.6° |
| C11 | C12 | C17 | 121.4° | 119.6° |
| C12 | C11 | H11 | 109.3° | 109.5° |
| C12 | C11 | H11A | 109.3° | 109.5° |
| N13 | C12 | C17 | 120.1° | 120.8° |
| C12 | N13 | C14 | 122.8° | 121.7° |
| C12 | C17 | C16 | 117.8° | 119.2° |
| C12 | C17 | H17 | 121.1° | 120.4° |
| N13 | C14 | C15 | 120.0° | 120.8° |
| N13 | C14 | H14 | 120.0° | 119.6° |
| C14 | C15 | C16 | 118.7° | 119.2° |
| C15 | C14 | H14 | 120.0° | 119.6° |
| C14 | C15 | H15 | 120.7° | 120.5° |
| C15 | C16 | C17 | 120.6° | 118.4° |
| C16 | C15 | H15 | 120.7° | 120.4° |
| C15 | C16 | H16 | 119.7° | 120.8° |
| C17 | C16 | H16 | 119.7° | 120.8° |
| C16 | C17 | H17 | 121.1° | 120.4° |
| H1 | C1 | H1A | 109.5° | 109.6° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.1° | 179.7° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.3° | 179.8° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 119.9° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 1.5° | 0.1° |
| C1 | C2 | C7 | H7 | 0.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | O10 | 178.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.5° |
| C3 | C2 | C1 | H1 | 90.5° | 90.0° |
| C3 | C2 | C1 | H1A | 149.5° | 149.9° |
| C3 | C2 | C1 | H1B | 29.5° | 30.0° |
| C3 | C2 | C7 | H7 | 179.8° | 179.6° |
| C7 | C2 | C3 | C4 | 0.5° | 0.3° |
| C2 | C7 | C6 | C5 | 0.7° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C7 | C2 | C1 | H1 | 90.5° | 90.3° |
| C7 | C2 | C1 | H1A | 29.6° | 29.8° |
| C7 | C2 | C1 | H1B | 149.5° | 149.8° |
| C7 | C2 | C3 | H3 | 179.4° | 179.8° |
| C2 | C7 | C6 | H6 | 179.3° | 179.8° |
| C3 | C4 | C5 | O10 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O8 | 179.8° | 180.0° |
| C3 | C4 | O10 | C11 | 18.6° | 0.0° |
| C4 | C5 | C6 | O8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C4 | C5 | O8 | C9 | 179.6° | 180.0° |
| C5 | C4 | O10 | C11 | 161.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.2° | 179.9° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| O10 | C4 | C5 | C6 | 179.3° | 180.0° |
| O10 | C4 | C5 | O8 | 0.7° | 0.0° |
| C4 | O10 | C11 | C12 | 85.6° | 180.0° |
| O10 | C4 | C3 | H3 | 1.3° | 0.1° |
| C4 | O10 | C11 | H11 | 34.4° | 60.0° |
| C4 | O10 | C11 | H11A | 154.4° | 60.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C6 | C5 | O8 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.3° | 179.7° |
| O8 | C5 | C6 | C7 | 179.5° | 179.8° |
| O8 | C5 | C6 | H6 | 0.5° | 0.0° |
| C5 | O8 | C9 | H9 | 180.0° | 179.9° |
| C5 | O8 | C9 | H9A | 60.0° | 60.0° |
| C5 | O8 | C9 | H9B | 60.0° | 60.0° |
| O8 | C9 | H9 | H9A | 120.0° | 120.0° |
| O8 | C9 | H9 | H9B | 120.0° | 120.0° |
| O8 | C9 | H9A | H9B | 120.0° | 120.0° |
| O10 | C11 | C12 | H11 | 120.0° | 120.0° |
| O10 | C11 | C12 | H11A | 120.0° | 120.0° |
| O10 | C11 | C12 | N13 | 180.0° | 180.0° |
| O10 | C11 | C12 | C17 | 0.0° | 0.2° |
| O10 | C11 | H11 | H11A | 119.8° | 120.0° |
| C11 | C12 | N13 | C17 | 180.0° | 179.8° |
| C11 | C12 | N13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C17 | C16 | 179.4° | 179.7° |
| C12 | C11 | H11 | H11A | 119.8° | 120.1° |
| C11 | C12 | C17 | H17 | 0.6° | 0.1° |
| C12 | N13 | C14 | C15 | 0.3° | 0.1° |
| N13 | C12 | C17 | C16 | 0.6° | 0.5° |
| N13 | C12 | C11 | H11 | 60.0° | 60.0° |
| N13 | C12 | C11 | H11A | 60.0° | 60.1° |
| C12 | N13 | C14 | H14 | 179.7° | 179.9° |
| N13 | C12 | C17 | H17 | 179.4° | 179.7° |
| C17 | C12 | N13 | C14 | 0.6° | 0.2° |
| C12 | C17 | C16 | C15 | 0.3° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C17 | C12 | C11 | H11 | 120.0° | 120.2° |
| C17 | C12 | C11 | H11A | 120.0° | 119.7° |
| C12 | C17 | C16 | H16 | 179.7° | 179.8° |
| N13 | C14 | C15 | H14 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 0.1° | 0.0° |
| N13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.3° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 179.7° |
| C17 | C16 | C15 | H15 | 180.0° | 179.8° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.1° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| H16 | C16 | C17 | H17 | 0.3° | 0.0° |
