A1B9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N | doub | 1.30Å | 1.32Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å | |
| N2 | H15 | sing | 1.01Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.1° | 109.5° |
| C | C1 | C3 | 111.5° | 109.4° |
| C | C1 | H4 | 106.8° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 112.4° | 109.5° |
| C2 | C1 | H4 | 106.8° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C3 | N | 121.5° | 124.9° |
| C1 | C3 | N3 | 125.3° | 125.0° |
| C3 | C1 | H4 | 106.9° | 109.5° |
| C3 | N | C4 | 105.2° | 109.8° |
| N | C3 | N3 | 113.2° | 110.0° |
| N | C4 | C5 | 130.6° | 133.6° |
| N | C4 | C17 | 109.2° | 107.1° |
| C4 | C5 | C6 | 124.2° | 120.2° |
| C4 | C5 | C14 | 116.9° | 119.5° |
| C5 | C4 | C17 | 120.2° | 119.3° |
| C5 | C6 | O | 120.7° | 120.0° |
| C5 | C6 | N1 | 116.4° | 120.0° |
| C6 | C5 | C14 | 118.9° | 120.3° |
| O | C6 | N1 | 122.9° | 120.0° |
| C6 | N1 | C7 | 127.5° | 120.0° |
| C6 | N1 | H8 | 116.3° | 120.0° |
| N1 | C7 | C8 | 120.1° | 120.1° |
| N1 | C7 | C13 | 120.4° | 120.1° |
| C7 | N1 | H8 | 116.2° | 120.0° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C8 | C7 | C13 | 119.5° | 119.8° |
| C7 | C8 | H9 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H9 | 120.1° | 120.1° |
| C8 | C9 | H10 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H11 | 119.7° | 119.9° |
| C10 | C9 | H10 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | C13 | 118.7° | 120.1° |
| C11 | C10 | H11 | 119.7° | 120.0° |
| C11 | C12 | N2 | 108.6° | 109.5° |
| C12 | C11 | C13 | 120.8° | 119.9° |
| C11 | C12 | H13 | 109.7° | 109.5° |
| C11 | C12 | H12 | 109.7° | 109.4° |
| N2 | C12 | H13 | 109.7° | 109.5° |
| N2 | C12 | H12 | 109.7° | 109.5° |
| C12 | N2 | H20 | 109.5° | 111.0° |
| C12 | N2 | H15 | 109.5° | 111.0° |
| C11 | C13 | C7 | 121.0° | 119.9° |
| C11 | C13 | H16 | 119.5° | 120.1° |
| C7 | C13 | H16 | 119.5° | 120.0° |
| C5 | C14 | C15 | 122.2° | 120.3° |
| C5 | C14 | H17 | 118.9° | 119.8° |
| C14 | C15 | C16 | 121.0° | 120.7° |
| C14 | C15 | H18 | 119.5° | 119.6° |
| C15 | C14 | H17 | 118.9° | 119.9° |
| C15 | C16 | C17 | 117.3° | 120.2° |
| C16 | C15 | H18 | 119.5° | 119.6° |
| C15 | C16 | H19 | 121.4° | 119.9° |
| C16 | C17 | C4 | 122.5° | 120.0° |
| C16 | C17 | N3 | 131.8° | 134.0° |
| C17 | C16 | H19 | 121.3° | 119.9° |
| C4 | C17 | N3 | 105.8° | 105.9° |
| C17 | N3 | C3 | 106.7° | 107.2° |
| C17 | N3 | H | 126.7° | 126.4° |
| C3 | N3 | H | 126.7° | 126.4° |
| H13 | C12 | H12 | 109.5° | 109.4° |
| H20 | N2 | H15 | 109.5° | 110.9° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 126.5° | 120.0° |
| C | C1 | C2 | H4 | 116.6° | 120.0° |
| C | C1 | C3 | H4 | 116.3° | 120.0° |
| C | C1 | C3 | N | 79.5° | 145.1° |
| C | C1 | C3 | N3 | 98.6° | 35.4° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 60.0° |
| C | C1 | C2 | H7 | 60.0° | 180.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 116.9° | 120.0° |
| C2 | C1 | C3 | N | 153.7° | 95.0° |
| C2 | C1 | C3 | N3 | 28.2° | 84.6° |
| C1 | C2 | H6 | H5 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C1 | C3 | N | N3 | 178.4° | 179.6° |
| C1 | C3 | N | C4 | 178.0° | 179.9° |
| C1 | C3 | N3 | C17 | 178.1° | 179.6° |
| C1 | C3 | N3 | H | 1.9° | 0.0° |
| C3 | C1 | C2 | H6 | 53.5° | 60.0° |
| C3 | C1 | C2 | H5 | 173.5° | 180.0° |
| C3 | C1 | C2 | H7 | 66.5° | 60.0° |
| C3 | C1 | C | H3 | 53.0° | 60.0° |
| C3 | C1 | C | H1 | 67.1° | 180.0° |
| C3 | C1 | C | H2 | 173.0° | 60.0° |
| C3 | N | C4 | C5 | 180.0° | 179.9° |
| C3 | N | C4 | C17 | 0.4° | 0.5° |
| N | C3 | N3 | C17 | 0.2° | 0.0° |
| N | C3 | N3 | H | 179.8° | 179.7° |
| N | C3 | C1 | H4 | 36.8° | 25.1° |
| N | C4 | C5 | C17 | 179.5° | 179.4° |
| N | C4 | C5 | C6 | 2.1° | 0.6° |
| N | C4 | C5 | C14 | 178.5° | 179.4° |
| N | C4 | C17 | C16 | 178.8° | 179.6° |
| N | C4 | C17 | N3 | 0.3° | 0.5° |
| C4 | N | C3 | N3 | 0.4° | 0.3° |
| C4 | C5 | C6 | C14 | 179.4° | 180.0° |
| C4 | C5 | C6 | O | 10.0° | 0.0° |
| C4 | C5 | C6 | N1 | 170.3° | 180.0° |
| C4 | C5 | C14 | C15 | 0.3° | 0.0° |
| C5 | C4 | C17 | C16 | 0.8° | 0.0° |
| C5 | C4 | C17 | N3 | 179.9° | 180.0° |
| C4 | C5 | C14 | H17 | 179.7° | 180.0° |
| C5 | C6 | O | N1 | 179.7° | 179.9° |
| C5 | C6 | N1 | C7 | 178.0° | 175.7° |
| C6 | C5 | C14 | C15 | 179.1° | 180.0° |
| C6 | C5 | C4 | C17 | 178.4° | 180.0° |
| C5 | C6 | N1 | H8 | 2.0° | 4.6° |
| C6 | C5 | C14 | H17 | 0.9° | 0.1° |
| O | C6 | N1 | C7 | 1.7° | 4.4° |
| O | C6 | C5 | C14 | 170.6° | 179.9° |
| O | C6 | N1 | H8 | 178.3° | 175.4° |
| C6 | N1 | C7 | H8 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 40.4° | 35.1° |
| C6 | N1 | C7 | C13 | 141.3° | 145.2° |
| N1 | C6 | C5 | C14 | 9.1° | 0.0° |
| N1 | C7 | C8 | C13 | 178.3° | 179.7° |
| N1 | C7 | C8 | C9 | 178.8° | 180.0° |
| N1 | C7 | C13 | C11 | 177.7° | 180.0° |
| N1 | C7 | C8 | H9 | 1.3° | 0.0° |
| N1 | C7 | C13 | H16 | 2.3° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C13 | C11 | 0.6° | 0.3° |
| C8 | C7 | N1 | H8 | 139.6° | 144.7° |
| C8 | C7 | C13 | H16 | 179.4° | 179.8° |
| C7 | C8 | C9 | H10 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C9 | C8 | C7 | C13 | 0.5° | 0.3° |
| C8 | C9 | C10 | H11 | 179.3° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 174.3° | 180.0° |
| C9 | C10 | C11 | C13 | 1.7° | 0.3° |
| C10 | C9 | C8 | H9 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 175.9° | 179.7° |
| C10 | C11 | C12 | N2 | 69.8° | 90.0° |
| C10 | C11 | C13 | C7 | 1.7° | 0.0° |
| C10 | C11 | C13 | H16 | 178.3° | 180.0° |
| C10 | C11 | C12 | H13 | 50.1° | 149.9° |
| C10 | C11 | C12 | H12 | 170.3° | 30.0° |
| C11 | C10 | C9 | H10 | 179.3° | 179.7° |
| C11 | C12 | N2 | H13 | 119.9° | 120.1° |
| C11 | C12 | N2 | H12 | 119.9° | 119.9° |
| C12 | C11 | C13 | C7 | 174.3° | 179.7° |
| C12 | C11 | C10 | H11 | 5.7° | 0.3° |
| C12 | C11 | C13 | H16 | 5.7° | 0.2° |
| C11 | C12 | H13 | H12 | 120.4° | 119.9° |
| C11 | C12 | N2 | H20 | 180.0° | 179.9° |
| C11 | C12 | N2 | H15 | 60.0° | 56.0° |
| N2 | C12 | C11 | C13 | 114.3° | 90.3° |
| N2 | C12 | H13 | H12 | 120.4° | 120.1° |
| C12 | N2 | H20 | H15 | 120.0° | 123.9° |
| C11 | C13 | C7 | H16 | 180.0° | 180.0° |
| C13 | C11 | C10 | H11 | 178.3° | 180.0° |
| C13 | C11 | C12 | H13 | 125.8° | 29.8° |
| C13 | C11 | C12 | H12 | 5.6° | 149.7° |
| C13 | C7 | N1 | H8 | 38.7° | 35.1° |
| C13 | C7 | C8 | H9 | 179.6° | 179.8° |
| C5 | C14 | C15 | H17 | 180.0° | 180.0° |
| C5 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C5 | C4 | C17 | 1.0° | 0.0° |
| C5 | C14 | C15 | H18 | 179.4° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.0° |
| C14 | C15 | C16 | H19 | 179.1° | 180.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C4 | 0.2° | 0.0° |
| C15 | C16 | C17 | N3 | 178.7° | 180.0° |
| C16 | C15 | C14 | H17 | 179.4° | 180.0° |
| C16 | C17 | C4 | N3 | 179.1° | 180.0° |
| C16 | C17 | N3 | C3 | 179.0° | 179.8° |
| C16 | C17 | N3 | H | 1.0° | 0.1° |
| C17 | C16 | C15 | H18 | 179.1° | 180.0° |
| C4 | C17 | N3 | C3 | 0.1° | 0.3° |
| C4 | C17 | N3 | H | 179.9° | 179.9° |
| C4 | C17 | C16 | H19 | 179.8° | 180.0° |
| C17 | N3 | C3 | H | 180.0° | 179.7° |
| N3 | C17 | C16 | H19 | 1.3° | 0.0° |
| N3 | C3 | C1 | H4 | 145.1° | 155.3° |
| H9 | C8 | C9 | H10 | 0.4° | 0.1° |
| H11 | C10 | C9 | H10 | 0.7° | 0.0° |
| H18 | C15 | C14 | H17 | 0.6° | 0.0° |
| H18 | C15 | C16 | H19 | 0.9° | 0.0° |
| H13 | C12 | N2 | H20 | 60.1° | 60.0° |
| H13 | C12 | N2 | H15 | 179.8° | 176.1° |
| H12 | C12 | N2 | H20 | 60.1° | 60.0° |
| H12 | C12 | N2 | H15 | 59.9° | 63.9° |
| H4 | C1 | C2 | H6 | 63.4° | 180.0° |
| H4 | C1 | C2 | H5 | 56.6° | 60.0° |
| H4 | C1 | C2 | H7 | 176.6° | 60.0° |
| H4 | C1 | C | H3 | 63.4° | 60.0° |
| H4 | C1 | C | H1 | 176.6° | 60.0° |
| H4 | C1 | C | H2 | 56.6° | 180.0° |
| H6 | C2 | H5 | H7 | 120.0° | 120.1° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
