A1B8M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.34Å | 1.35Å | |
| N1 | C5 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C10 | sing | 1.40Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C17 | sing | 1.48Å | 1.47Å | |
| C8 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | C19 | sing | 1.51Å | 1.50Å | |
| C5 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.7° | 110.4° |
| C1 | C2 | C4 | 108.9° | 110.5° |
| C1 | C2 | C19 | 112.2° | 110.7° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C3 | C2 | C4 | 109.7° | 110.5° |
| C3 | C2 | C19 | 112.1° | 110.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C4 | O1 | 125.6° | 126.4° |
| C2 | C4 | N1 | 107.8° | 107.1° |
| C4 | C2 | C19 | 101.6° | 104.0° |
| O1 | C4 | N1 | 126.5° | 126.5° |
| C4 | N1 | C5 | 111.5° | 112.4° |
| C4 | N1 | H7 | 124.2° | 123.8° |
| N1 | C5 | C6 | 128.7° | 130.6° |
| N1 | C5 | C19 | 108.9° | 110.2° |
| C5 | N1 | H7 | 124.3° | 123.8° |
| C5 | C6 | C7 | 117.5° | 120.3° |
| C6 | C5 | C19 | 122.4° | 119.2° |
| C5 | C6 | H8 | 121.2° | 119.8° |
| C6 | C7 | C8 | 121.6° | 120.3° |
| C7 | C6 | H8 | 121.3° | 119.9° |
| C6 | C7 | H9 | 119.2° | 119.9° |
| C7 | C8 | C9 | 123.3° | 120.2° |
| C7 | C8 | C18 | 119.7° | 119.5° |
| C8 | C7 | H9 | 119.2° | 119.8° |
| C8 | C9 | O2 | 119.8° | 120.0° |
| C8 | C9 | N2 | 116.6° | 120.0° |
| C9 | C8 | C18 | 117.0° | 120.2° |
| O2 | C9 | N2 | 123.4° | 120.0° |
| C9 | N2 | C10 | 127.7° | 120.0° |
| C9 | N2 | H10 | 116.1° | 120.0° |
| N2 | C10 | C11 | 119.7° | 120.1° |
| N2 | C10 | C15 | 119.7° | 120.0° |
| C10 | N2 | H10 | 116.2° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C11 | C10 | C15 | 120.5° | 119.9° |
| C10 | C11 | H11 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.0° | 120.1° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C11 | C12 | H12 | 120.5° | 119.9° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | C17 | 129.5° | 131.7° |
| C13 | C12 | H12 | 120.5° | 119.9° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C13 | C14 | C16 | 109.5° | 108.2° |
| C14 | C13 | C17 | 109.7° | 108.2° |
| C15 | C14 | C16 | 129.9° | 131.7° |
| C14 | C15 | C10 | 118.4° | 119.9° |
| C14 | C15 | H13 | 120.8° | 120.0° |
| C14 | C16 | N3 | 101.8° | 105.7° |
| C14 | C16 | H14 | 111.3° | 110.2° |
| C14 | C16 | H15 | 111.3° | 110.2° |
| C16 | N3 | C17 | 109.0° | 103.9° |
| C16 | N3 | H16 | 109.6° | 111.0° |
| N3 | C16 | H14 | 111.4° | 110.2° |
| N3 | C16 | H15 | 111.4° | 110.2° |
| N3 | C17 | C13 | 101.6° | 105.7° |
| C17 | N3 | H16 | 109.6° | 111.0° |
| N3 | C17 | H17 | 111.4° | 110.2° |
| N3 | C17 | H18 | 111.4° | 110.2° |
| C8 | C18 | C19 | 119.2° | 119.8° |
| C8 | C18 | H19 | 120.4° | 120.1° |
| C18 | C19 | C2 | 131.3° | 132.8° |
| C18 | C19 | C5 | 119.5° | 120.9° |
| C19 | C18 | H19 | 120.4° | 120.1° |
| C2 | C19 | C5 | 109.1° | 106.3° |
| C10 | C15 | H13 | 120.8° | 120.0° |
| C13 | C17 | H17 | 111.4° | 110.2° |
| C13 | C17 | H18 | 111.4° | 110.3° |
| H17 | C17 | H18 | 109.5° | 110.3° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H6 | C3 | H4 | 109.5° | 109.4° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.9° | 122.6° |
| C1 | C2 | C3 | C19 | 127.0° | 122.8° |
| C1 | C2 | C4 | C19 | 118.6° | 118.9° |
| C1 | C2 | C4 | O1 | 68.2° | 61.4° |
| C1 | C2 | C4 | N1 | 108.3° | 118.7° |
| C1 | C2 | C19 | C18 | 69.7° | 61.1° |
| C1 | C2 | C19 | C5 | 108.5° | 118.4° |
| C2 | C1 | H2 | H1 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.7° |
| C1 | C2 | C3 | H5 | 60.0° | 179.3° |
| C1 | C2 | C3 | H4 | 60.0° | 59.3° |
| C3 | C2 | C4 | C19 | 118.8° | 118.6° |
| C3 | C2 | C4 | O1 | 54.4° | 61.2° |
| C3 | C2 | C4 | N1 | 129.1° | 118.8° |
| C3 | C2 | C19 | C18 | 57.0° | 61.5° |
| C3 | C2 | C19 | C5 | 124.8° | 119.0° |
| C3 | C2 | C1 | H2 | 180.0° | 59.3° |
| C3 | C2 | C1 | H1 | 60.0° | 179.3° |
| C3 | C2 | C1 | H3 | 60.0° | 60.7° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H4 | 120.0° | 120.1° |
| C2 | C3 | H5 | H4 | 120.0° | 120.0° |
| C2 | C4 | O1 | N1 | 175.9° | 179.9° |
| C2 | C4 | N1 | C5 | 9.5° | 0.1° |
| C4 | C2 | C19 | C18 | 174.1° | 179.9° |
| C4 | C2 | C19 | C5 | 7.7° | 0.4° |
| C2 | C4 | N1 | H7 | 170.5° | 179.7° |
| C4 | C2 | C1 | H2 | 58.6° | 63.3° |
| C4 | C2 | C1 | H1 | 178.6° | 56.7° |
| C4 | C2 | C1 | H3 | 61.4° | 176.7° |
| C4 | C2 | C3 | H6 | 59.1° | 176.7° |
| C4 | C2 | C3 | H5 | 60.9° | 56.7° |
| C4 | C2 | C3 | H4 | 179.1° | 63.3° |
| O1 | C4 | N1 | C5 | 174.0° | 180.0° |
| O1 | C4 | C2 | C19 | 173.2° | 179.8° |
| O1 | C4 | N1 | H7 | 6.0° | 0.4° |
| C4 | N1 | C5 | H7 | 180.0° | 179.6° |
| C4 | N1 | C5 | C6 | 173.9° | 179.8° |
| N1 | C4 | C2 | C19 | 10.3° | 0.2° |
| C4 | N1 | C5 | C19 | 4.5° | 0.3° |
| N1 | C5 | C6 | C19 | 178.2° | 179.9° |
| N1 | C5 | C6 | C7 | 176.7° | 180.0° |
| N1 | C5 | C19 | C18 | 178.8° | 180.0° |
| N1 | C5 | C19 | C2 | 2.7° | 0.4° |
| N1 | C5 | C6 | H8 | 3.3° | 0.1° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.4° | 0.0° |
| C6 | C5 | C19 | C18 | 0.3° | 0.1° |
| C6 | C5 | C19 | C2 | 178.8° | 179.7° |
| C6 | C5 | N1 | H7 | 6.1° | 0.1° |
| C5 | C6 | C7 | H9 | 176.6° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.1° | 180.0° |
| C6 | C7 | C8 | C18 | 3.5° | 0.0° |
| C7 | C6 | C5 | C19 | 1.5° | 0.1° |
| C7 | C8 | C9 | C18 | 177.4° | 179.9° |
| C7 | C8 | C9 | O2 | 169.2° | 179.9° |
| C7 | C8 | C9 | N2 | 16.2° | 0.0° |
| C7 | C8 | C18 | C19 | 1.6° | 0.0° |
| C8 | C7 | C6 | H8 | 176.6° | 179.9° |
| C7 | C8 | C18 | H19 | 178.4° | 180.0° |
| C8 | C9 | O2 | N2 | 174.2° | 180.0° |
| C8 | C9 | N2 | C10 | 175.5° | 174.7° |
| C9 | C8 | C18 | C19 | 179.1° | 180.0° |
| C9 | C8 | C7 | H9 | 0.9° | 0.1° |
| C8 | C9 | N2 | H10 | 4.5° | 5.3° |
| C9 | C8 | C18 | H19 | 0.9° | 0.0° |
| O2 | C9 | N2 | C10 | 1.1° | 5.3° |
| O2 | C9 | C8 | C18 | 13.4° | 0.0° |
| O2 | C9 | N2 | H10 | 178.9° | 174.6° |
| C9 | N2 | C10 | H10 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 33.9° | 33.3° |
| N2 | C9 | C8 | C18 | 161.2° | 180.0° |
| C9 | N2 | C10 | C15 | 142.3° | 146.7° |
| N2 | C10 | C11 | C15 | 176.2° | 179.9° |
| N2 | C10 | C11 | C12 | 179.0° | 179.9° |
| N2 | C10 | C15 | C14 | 179.1° | 180.0° |
| N2 | C10 | C15 | H13 | 0.9° | 0.0° |
| N2 | C10 | C11 | H11 | 1.0° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 4.4° | 0.0° |
| C11 | C10 | C15 | C14 | 4.7° | 0.0° |
| C11 | C10 | C15 | H13 | 175.3° | 180.0° |
| C11 | C10 | N2 | H10 | 146.1° | 146.7° |
| C10 | C11 | C12 | H12 | 175.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 3.9° | 0.0° |
| C12 | C11 | C10 | C15 | 4.8° | 0.0° |
| C11 | C12 | C13 | C17 | 179.5° | 180.0° |
| C12 | C13 | C14 | C17 | 177.1° | 180.0° |
| C12 | C13 | C14 | C15 | 4.0° | 0.0° |
| C12 | C13 | C14 | C16 | 178.0° | 180.0° |
| C12 | C13 | C17 | N3 | 165.3° | 162.5° |
| C12 | C13 | C17 | H17 | 76.0° | 43.5° |
| C12 | C13 | C17 | H18 | 46.6° | 78.5° |
| C13 | C12 | C11 | H11 | 175.6° | 180.0° |
| C13 | C14 | C15 | C16 | 177.5° | 180.0° |
| C13 | C14 | C16 | N3 | 16.5° | 17.5° |
| C14 | C13 | C17 | N3 | 17.9° | 17.5° |
| C13 | C14 | C15 | C10 | 4.2° | 0.0° |
| C13 | C14 | C15 | H13 | 175.8° | 180.0° |
| C14 | C13 | C17 | H17 | 100.9° | 136.5° |
| C14 | C13 | C17 | H18 | 136.6° | 101.5° |
| C14 | C13 | C12 | H12 | 176.1° | 180.0° |
| C13 | C14 | C16 | H14 | 102.2° | 101.5° |
| C13 | C14 | C16 | H15 | 135.2° | 136.6° |
| C15 | C14 | C16 | N3 | 161.3° | 162.5° |
| C14 | C15 | C10 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C17 | 178.9° | 180.0° |
| C15 | C14 | C16 | H14 | 80.0° | 78.5° |
| C15 | C14 | C16 | H15 | 42.5° | 43.4° |
| C14 | C16 | N3 | H14 | 118.7° | 119.1° |
| C14 | C16 | N3 | H15 | 118.7° | 119.1° |
| C14 | C16 | N3 | C17 | 28.4° | 27.7° |
| C16 | C14 | C15 | C10 | 178.2° | 180.0° |
| C16 | C14 | C13 | C17 | 0.9° | 0.0° |
| C14 | C16 | N3 | H16 | 148.3° | 91.7° |
| C16 | C14 | C15 | H13 | 1.8° | 0.0° |
| C14 | C16 | H14 | H15 | 123.6° | 121.8° |
| C16 | N3 | C17 | H16 | 119.9° | 119.3° |
| C16 | N3 | C17 | C13 | 28.9° | 27.7° |
| C16 | N3 | C17 | H17 | 89.9° | 146.7° |
| C16 | N3 | C17 | H18 | 147.6° | 91.4° |
| N3 | C16 | H14 | H15 | 123.6° | 121.9° |
| N3 | C17 | C13 | H17 | 118.7° | 119.0° |
| N3 | C17 | C13 | H18 | 118.7° | 119.0° |
| N3 | C17 | H17 | H18 | 123.7° | 121.8° |
| C17 | N3 | C16 | H14 | 90.3° | 91.4° |
| C17 | N3 | C16 | H15 | 147.1° | 146.7° |
| C8 | C18 | C19 | H19 | 180.0° | 180.0° |
| C8 | C18 | C19 | C2 | 178.3° | 179.5° |
| C8 | C18 | C19 | C5 | 0.2° | 0.0° |
| C18 | C8 | C7 | H9 | 176.5° | 180.0° |
| C18 | C19 | C2 | C5 | 178.3° | 179.5° |
| C19 | C2 | C1 | H2 | 53.1° | 178.0° |
| C19 | C2 | C1 | H1 | 66.9° | 58.1° |
| C19 | C2 | C1 | H3 | 173.1° | 61.9° |
| C19 | C2 | C3 | H6 | 53.0° | 62.1° |
| C19 | C2 | C3 | H5 | 173.0° | 57.9° |
| C19 | C2 | C3 | H4 | 67.0° | 177.9° |
| C2 | C19 | C18 | H19 | 1.7° | 0.5° |
| C19 | C5 | N1 | H7 | 175.5° | 180.0° |
| C19 | C5 | C6 | H8 | 178.5° | 180.0° |
| C5 | C19 | C18 | H19 | 179.8° | 180.0° |
| C15 | C10 | N2 | H10 | 37.7° | 33.3° |
| C15 | C10 | C11 | H11 | 175.2° | 180.0° |
| C13 | C17 | N3 | H16 | 148.8° | 91.7° |
| C13 | C17 | H17 | H18 | 123.7° | 122.0° |
| C17 | C13 | C12 | H12 | 0.5° | 0.0° |
| H16 | N3 | C17 | H17 | 30.1° | 27.3° |
| H16 | N3 | C17 | H18 | 92.5° | 149.3° |
| H16 | N3 | C16 | H14 | 29.6° | 149.2° |
| H16 | N3 | C16 | H15 | 93.0° | 27.3° |
| H8 | C6 | C7 | H9 | 3.4° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H6 | C3 | H5 | H4 | 120.0° | 119.9° |
| H11 | C11 | C12 | H12 | 4.4° | 0.0° |
