A1B8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N3 | sing | 1.40Å | 1.44Å | |
| C15 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C1 | sing | 1.48Å | 1.50Å | |
| N4 | C17 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C17 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.47Å | |
| C9 | N2 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 1.01Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | C13 | 119.4° | 119.9° |
| CL1 | C12 | C11 | 119.4° | 119.8° |
| C14 | C13 | C12 | 119.6° | 120.4° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | H6 | 120.2° | 119.8° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C13 | C12 | C11 | 121.2° | 120.3° |
| C12 | C13 | H6 | 120.2° | 119.8° |
| C14 | C15 | N3 | 118.3° | 120.1° |
| C14 | C15 | C10 | 120.8° | 119.8° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.1° | 119.9° |
| C12 | C11 | H13 | 120.0° | 120.0° |
| N3 | C15 | C10 | 120.9° | 120.1° |
| C15 | N3 | C16 | 130.9° | 126.9° |
| C15 | N3 | N5 | 119.9° | 126.8° |
| C15 | C10 | C11 | 118.5° | 119.6° |
| C15 | C10 | C1 | 121.7° | 120.2° |
| C11 | C10 | C1 | 119.6° | 120.2° |
| C10 | C11 | H13 | 120.0° | 120.1° |
| N3 | C16 | N4 | 110.7° | 108.0° |
| C16 | N3 | N5 | 108.9° | 106.3° |
| N3 | C16 | H15 | 124.6° | 125.9° |
| C16 | N4 | C17 | 102.6° | 109.9° |
| N4 | C16 | H15 | 124.7° | 126.1° |
| N3 | N5 | C17 | 102.0° | 106.8° |
| C10 | C1 | O1 | 119.5° | 120.0° |
| C10 | C1 | N1 | 117.3° | 120.0° |
| N4 | C17 | N5 | 115.7° | 109.0° |
| N4 | C17 | H7 | 122.1° | 125.5° |
| N5 | C17 | H7 | 122.1° | 125.5° |
| O1 | C1 | N1 | 123.0° | 120.0° |
| C1 | N1 | C2 | 126.5° | 120.0° |
| C1 | N1 | H1 | 116.7° | 120.0° |
| N1 | C2 | C3 | 119.9° | 120.1° |
| N1 | C2 | C7 | 119.6° | 120.1° |
| C2 | N1 | H1 | 116.8° | 120.0° |
| C3 | C2 | C7 | 120.5° | 119.9° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | H8 | 119.7° | 120.1° |
| C2 | C7 | C6 | 118.5° | 119.9° |
| C2 | C7 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H2 | 120.5° | 119.9° |
| C4 | C3 | H8 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.1° |
| C7 | C6 | C8 | 129.8° | 131.7° |
| C6 | C7 | H3 | 120.8° | 120.1° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C9 | 129.6° | 131.7° |
| C5 | C4 | H2 | 120.5° | 119.9° |
| C5 | C6 | C8 | 109.4° | 108.2° |
| C6 | C5 | C9 | 109.6° | 108.2° |
| C6 | C8 | N2 | 101.8° | 105.7° |
| C6 | C8 | H4 | 111.4° | 110.2° |
| C6 | C8 | H5 | 111.3° | 110.3° |
| C5 | C9 | N2 | 101.7° | 105.7° |
| C5 | C9 | H11 | 111.4° | 110.2° |
| C5 | C9 | H12 | 111.4° | 110.2° |
| C8 | N2 | C9 | 109.0° | 103.9° |
| N2 | C8 | H4 | 111.3° | 110.2° |
| N2 | C8 | H5 | 111.3° | 110.3° |
| C8 | N2 | H9 | 109.6° | 111.0° |
| C9 | N2 | H9 | 109.6° | 111.0° |
| N2 | C9 | H11 | 111.4° | 110.2° |
| N2 | C9 | H12 | 111.4° | 110.2° |
| H4 | C8 | H5 | 109.5° | 110.2° |
| H11 | C9 | H12 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | C13 | C14 | 178.8° | 180.0° |
| CL1 | C12 | C13 | C11 | 179.0° | 179.7° |
| CL1 | C12 | C11 | C10 | 179.5° | 179.7° |
| CL1 | C12 | C13 | H6 | 1.2° | 0.2° |
| CL1 | C12 | C11 | H13 | 0.6° | 0.2° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 2.2° | 0.2° |
| C13 | C14 | C15 | N3 | 178.4° | 180.0° |
| C13 | C14 | C15 | C10 | 1.8° | 0.0° |
| C12 | C13 | C14 | C15 | 2.8° | 0.3° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H13 | 179.6° | 180.0° |
| C12 | C13 | C14 | H14 | 177.2° | 179.9° |
| C14 | C15 | N3 | C10 | 179.8° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.3° |
| C14 | C15 | N3 | C16 | 26.2° | 6.1° |
| C14 | C15 | N3 | N5 | 147.0° | 173.6° |
| C14 | C15 | C10 | C1 | 174.2° | 180.0° |
| C15 | C14 | C13 | H6 | 177.2° | 179.9° |
| C12 | C11 | C10 | C15 | 0.6° | 0.3° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C1 | 175.0° | 180.0° |
| C11 | C12 | C13 | H6 | 177.8° | 180.0° |
| N3 | C15 | C10 | C11 | 179.8° | 179.7° |
| C15 | N3 | C16 | N5 | 173.8° | 179.8° |
| C15 | N3 | C16 | N4 | 177.4° | 179.7° |
| N3 | C15 | C10 | C1 | 5.5° | 0.0° |
| C15 | N3 | N5 | C17 | 177.9° | 179.7° |
| N3 | C15 | C14 | H14 | 1.5° | 0.3° |
| C15 | N3 | C16 | H15 | 2.6° | 0.2° |
| C15 | C10 | C11 | C1 | 174.4° | 179.8° |
| C10 | C15 | N3 | C16 | 153.6° | 173.9° |
| C10 | C15 | N3 | N5 | 33.2° | 6.4° |
| C15 | C10 | C1 | O1 | 44.9° | 53.0° |
| C15 | C10 | C1 | N1 | 130.9° | 126.9° |
| C15 | C10 | C11 | H13 | 179.3° | 179.8° |
| C10 | C15 | C14 | H14 | 178.3° | 179.7° |
| C11 | C10 | C1 | O1 | 129.3° | 127.2° |
| C11 | C10 | C1 | N1 | 54.9° | 52.9° |
| N3 | C16 | N4 | H15 | 180.0° | 179.9° |
| N3 | C16 | N4 | C17 | 2.3° | 0.1° |
| C16 | N3 | N5 | C17 | 3.3° | 0.0° |
| N4 | C16 | N3 | N5 | 3.7° | 0.1° |
| C16 | N4 | C17 | N5 | 0.1° | 0.0° |
| C16 | N4 | C17 | H7 | 180.0° | 180.0° |
| N3 | N5 | C17 | N4 | 2.0° | 0.0° |
| N3 | N5 | C17 | H7 | 177.9° | 180.0° |
| N5 | N3 | C16 | H15 | 176.4° | 180.0° |
| C10 | C1 | O1 | N1 | 175.5° | 179.9° |
| C10 | C1 | N1 | C2 | 179.9° | 176.0° |
| C10 | C1 | N1 | H1 | 0.1° | 3.8° |
| C1 | C10 | C11 | H13 | 4.9° | 0.0° |
| N4 | C17 | N5 | H7 | 180.0° | 180.0° |
| C17 | N4 | C16 | H15 | 177.8° | 180.0° |
| O1 | C1 | N1 | C2 | 4.5° | 3.9° |
| O1 | C1 | N1 | H1 | 175.5° | 176.3° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C3 | 14.9° | 145.3° |
| C1 | N1 | C2 | C7 | 162.8° | 35.1° |
| N1 | C2 | C3 | C7 | 177.7° | 179.5° |
| N1 | C2 | C3 | C4 | 179.4° | 180.0° |
| N1 | C2 | C7 | C6 | 179.6° | 179.7° |
| N1 | C2 | C7 | H3 | 0.4° | 0.2° |
| N1 | C2 | C3 | H8 | 0.6° | 0.1° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 2.7° | 0.2° |
| C2 | C3 | C4 | C5 | 2.3° | 0.5° |
| C3 | C2 | N1 | H1 | 165.1° | 34.4° |
| C2 | C3 | C4 | H2 | 177.7° | 179.8° |
| C3 | C2 | C7 | H3 | 177.3° | 179.8° |
| C7 | C2 | C3 | C4 | 2.9° | 0.5° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 1.9° | 0.0° |
| C2 | C7 | C6 | C8 | 178.0° | 180.0° |
| C7 | C2 | N1 | H1 | 17.2° | 145.1° |
| C7 | C2 | C3 | H8 | 177.1° | 179.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C3 | C4 | C5 | C9 | 179.5° | 179.8° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C7 | C6 | C5 | C8 | 179.9° | 179.9° |
| C7 | C6 | C5 | C9 | 179.7° | 180.0° |
| C7 | C6 | C8 | N2 | 163.2° | 162.5° |
| C7 | C6 | C8 | H4 | 78.1° | 78.6° |
| C7 | C6 | C8 | H5 | 44.4° | 43.3° |
| C4 | C5 | C6 | C9 | 178.4° | 180.0° |
| C4 | C5 | C6 | C8 | 178.6° | 179.9° |
| C4 | C5 | C9 | N2 | 164.6° | 162.4° |
| C5 | C4 | C3 | H8 | 177.8° | 179.4° |
| C4 | C5 | C9 | H11 | 45.8° | 43.4° |
| C4 | C5 | C9 | H12 | 76.7° | 78.5° |
| C5 | C6 | C8 | N2 | 16.9° | 17.5° |
| C6 | C5 | C9 | N2 | 17.2° | 17.5° |
| C6 | C5 | C4 | H2 | 178.5° | 180.0° |
| C5 | C6 | C7 | H3 | 178.1° | 180.0° |
| C5 | C6 | C8 | H4 | 101.8° | 101.5° |
| C5 | C6 | C8 | H5 | 135.7° | 136.6° |
| C6 | C5 | C9 | H11 | 136.0° | 136.6° |
| C6 | C5 | C9 | H12 | 101.5° | 101.5° |
| C8 | C6 | C5 | C9 | 0.2° | 0.0° |
| C6 | C8 | N2 | H4 | 118.8° | 119.0° |
| C6 | C8 | N2 | H5 | 118.7° | 119.1° |
| C6 | C8 | N2 | C9 | 28.4° | 27.6° |
| C8 | C6 | C7 | H3 | 2.0° | 0.0° |
| C6 | C8 | H4 | H5 | 123.6° | 121.9° |
| C6 | C8 | N2 | H9 | 148.3° | 147.0° |
| C5 | C9 | N2 | C8 | 28.5° | 27.6° |
| C5 | C9 | N2 | H11 | 118.7° | 119.1° |
| C5 | C9 | N2 | H12 | 118.7° | 119.0° |
| C9 | C5 | C4 | H2 | 0.5° | 0.1° |
| C5 | C9 | N2 | H9 | 148.4° | 147.0° |
| C5 | C9 | H11 | H12 | 123.6° | 121.8° |
| C8 | N2 | C9 | H9 | 119.9° | 119.4° |
| N2 | C8 | H4 | H5 | 123.6° | 121.9° |
| C8 | N2 | C9 | H11 | 147.2° | 146.7° |
| C8 | N2 | C9 | H12 | 90.2° | 91.4° |
| C9 | N2 | C8 | H4 | 90.4° | 91.4° |
| C9 | N2 | C8 | H5 | 147.1° | 146.7° |
| N2 | C9 | H11 | H12 | 123.6° | 121.9° |
| H2 | C4 | C3 | H8 | 2.2° | 0.2° |
| H4 | C8 | N2 | H9 | 29.6° | 28.0° |
| H5 | C8 | N2 | H9 | 92.9° | 93.8° |
| H6 | C13 | C14 | H14 | 2.8° | 0.3° |
| H9 | N2 | C9 | H11 | 92.9° | 93.9° |
| H9 | N2 | C9 | H12 | 29.7° | 28.0° |
