A1B9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.73Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C15 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| N5 | C16 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| C2 | N2 | sing | 1.46Å | 1.45Å | |
| C1 | N1 | trip | 1.14Å | 1.15Å | |
| N2 | C3 | sing | 1.40Å | 1.40Å | |
| C3 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C10 | sing | 1.48Å | 1.47Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C14 | 121.4° | 119.7° |
| CL1 | C13 | C12 | 115.8° | 119.7° |
| C13 | C14 | C15 | 115.8° | 119.7° |
| C14 | C13 | C12 | 122.8° | 120.7° |
| C13 | C14 | H13 | 122.1° | 120.2° |
| C14 | C15 | N4 | 130.2° | 133.8° |
| C14 | C15 | C17 | 122.7° | 119.4° |
| C15 | C14 | H13 | 122.1° | 120.1° |
| C13 | C12 | C11 | 122.0° | 120.6° |
| C13 | C12 | H12 | 119.0° | 119.7° |
| C15 | N4 | N5 | 111.0° | 109.0° |
| N4 | C15 | C17 | 107.0° | 106.8° |
| C15 | N4 | H14 | 124.5° | 125.5° |
| N4 | N5 | C16 | 106.9° | 110.1° |
| N5 | N4 | H14 | 124.5° | 125.5° |
| C15 | C17 | C11 | 119.3° | 119.8° |
| C15 | C17 | C16 | 104.1° | 106.3° |
| C12 | C11 | C17 | 117.2° | 119.8° |
| C12 | C11 | C2 | 115.5° | 120.0° |
| C11 | C12 | H12 | 119.0° | 119.7° |
| N5 | C16 | C17 | 110.9° | 107.8° |
| N5 | C16 | H15 | 124.5° | 126.1° |
| C11 | C17 | C16 | 136.4° | 133.9° |
| C17 | C11 | C2 | 127.0° | 120.2° |
| C17 | C16 | H15 | 124.6° | 126.1° |
| C11 | C2 | C1 | 109.9° | 109.4° |
| C11 | C2 | N2 | 115.4° | 109.5° |
| C11 | C2 | H8 | 104.8° | 109.4° |
| C1 | C2 | N2 | 115.0° | 109.5° |
| C2 | C1 | N1 | 175.8° | 180.0° |
| C1 | C2 | H8 | 105.1° | 109.4° |
| C2 | N2 | C3 | 123.8° | 120.0° |
| N2 | C2 | H8 | 105.5° | 109.5° |
| C2 | N2 | H9 | 105.8° | 120.0° |
| N2 | C3 | C8 | 120.2° | 120.1° |
| N2 | C3 | C4 | 118.3° | 120.0° |
| C3 | N2 | H9 | 105.8° | 120.0° |
| C8 | C3 | C4 | 120.7° | 119.9° |
| C3 | C8 | C7 | 118.2° | 119.9° |
| C3 | C8 | H5 | 120.9° | 120.1° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C3 | C4 | H3 | 119.8° | 120.1° |
| C8 | C7 | C6 | 120.7° | 120.1° |
| C8 | C7 | C9 | 130.1° | 131.7° |
| C7 | C8 | H5 | 120.9° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.1° |
| C5 | C4 | H3 | 119.9° | 120.1° |
| C4 | C5 | H4 | 120.5° | 119.9° |
| C6 | C7 | C9 | 109.2° | 108.3° |
| C7 | C6 | C5 | 121.0° | 120.1° |
| C7 | C6 | C10 | 109.5° | 108.3° |
| C7 | C9 | N3 | 101.6° | 105.7° |
| C7 | C9 | H10 | 111.4° | 110.2° |
| C7 | C9 | H11 | 111.4° | 110.3° |
| C5 | C6 | C10 | 129.4° | 131.7° |
| C6 | C5 | H4 | 120.5° | 119.9° |
| C6 | C10 | N3 | 101.3° | 105.6° |
| C6 | C10 | H6 | 111.5° | 110.2° |
| C6 | C10 | H7 | 111.5° | 110.2° |
| C9 | N3 | C10 | 108.5° | 103.9° |
| C9 | N3 | H1 | 109.7° | 111.0° |
| N3 | C9 | H10 | 111.4° | 110.1° |
| N3 | C9 | H11 | 111.4° | 110.2° |
| C10 | N3 | H1 | 109.7° | 111.0° |
| N3 | C10 | H6 | 111.5° | 110.2° |
| N3 | C10 | H7 | 111.5° | 110.2° |
| H6 | C10 | H7 | 109.5° | 110.3° |
| H10 | C9 | H11 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C14 | C12 | 178.0° | 179.7° |
| CL1 | C13 | C14 | C15 | 179.2° | 179.7° |
| CL1 | C13 | C12 | C11 | 178.9° | 179.9° |
| CL1 | C13 | C12 | H12 | 1.1° | 0.0° |
| CL1 | C13 | C14 | H13 | 0.7° | 0.3° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | N4 | 178.5° | 179.7° |
| C13 | C14 | C15 | C17 | 2.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.7° | 0.2° |
| C14 | C13 | C12 | H12 | 179.3° | 179.7° |
| C15 | C14 | C13 | C12 | 2.7° | 0.0° |
| C14 | C15 | N4 | C17 | 176.9° | 179.7° |
| C14 | C15 | N4 | N5 | 176.4° | 179.7° |
| C14 | C15 | C17 | C11 | 0.5° | 0.2° |
| C14 | C15 | C17 | C16 | 176.9° | 180.0° |
| C14 | C15 | N4 | H14 | 3.6° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C17 | 2.0° | 0.4° |
| C13 | C12 | C11 | C2 | 175.7° | 180.0° |
| C12 | C13 | C14 | H13 | 177.3° | 180.0° |
| C15 | N4 | N5 | H14 | 180.0° | 180.0° |
| C15 | N4 | N5 | C16 | 0.5° | 0.3° |
| N4 | C15 | C17 | C11 | 176.6° | 180.0° |
| N4 | C15 | C17 | C16 | 0.3° | 0.3° |
| N4 | C15 | C14 | H13 | 1.5° | 0.3° |
| N5 | N4 | C15 | C17 | 0.5° | 0.0° |
| N4 | N5 | C16 | C17 | 0.3° | 0.4° |
| N4 | N5 | C16 | H15 | 179.7° | 180.0° |
| C15 | C17 | C11 | C12 | 2.5° | 0.5° |
| C15 | C17 | C16 | N5 | 0.0° | 0.4° |
| C15 | C17 | C11 | C16 | 174.9° | 179.7° |
| C15 | C17 | C11 | C2 | 175.4° | 180.0° |
| C17 | C15 | C14 | H13 | 177.9° | 180.0° |
| C17 | C15 | N4 | H14 | 179.5° | 180.0° |
| C15 | C17 | C16 | H15 | 180.0° | 180.0° |
| C12 | C11 | C17 | C2 | 172.9° | 179.5° |
| C12 | C11 | C17 | C16 | 177.4° | 179.9° |
| C12 | C11 | C2 | C1 | 88.0° | 92.8° |
| C12 | C11 | C2 | N2 | 140.0° | 27.2° |
| C12 | C11 | C2 | H8 | 24.4° | 147.2° |
| N5 | C16 | C17 | C11 | 175.4° | 179.9° |
| N5 | C16 | C17 | H15 | 180.0° | 179.5° |
| C16 | N5 | N4 | H14 | 179.5° | 179.7° |
| C17 | C11 | C2 | C1 | 84.9° | 87.6° |
| C17 | C11 | C2 | N2 | 47.1° | 152.3° |
| C17 | C11 | C2 | H8 | 162.6° | 32.3° |
| C17 | C11 | C12 | H12 | 178.0° | 179.5° |
| C11 | C17 | C16 | H15 | 4.6° | 0.3° |
| C16 | C17 | C11 | C2 | 9.7° | 0.3° |
| C11 | C2 | C1 | N2 | 132.2° | 120.0° |
| C11 | C2 | C1 | H8 | 112.3° | 119.9° |
| C11 | C2 | N2 | H8 | 115.2° | 120.0° |
| C11 | C2 | C1 | N1 | 74.1° | 114.6° |
| C11 | C2 | N2 | C3 | 170.5° | 156.1° |
| C11 | C2 | N2 | H9 | 48.6° | 23.8° |
| C2 | C11 | C12 | H12 | 4.3° | 0.1° |
| C1 | C2 | N2 | H8 | 115.3° | 120.0° |
| C1 | C2 | N2 | C3 | 60.0° | 83.9° |
| C1 | C2 | N2 | H9 | 178.1° | 96.2° |
| N2 | C2 | C1 | N1 | 153.7° | 5.5° |
| C2 | N2 | C3 | H9 | 121.9° | 180.0° |
| C2 | N2 | C3 | C8 | 105.0° | 180.0° |
| C2 | N2 | C3 | C4 | 84.7° | 0.0° |
| N1 | C1 | C2 | H8 | 38.2° | 125.5° |
| N2 | C3 | C8 | C4 | 170.1° | 180.0° |
| N2 | C3 | C8 | C7 | 173.1° | 180.0° |
| N2 | C3 | C4 | C5 | 173.0° | 180.0° |
| N2 | C3 | C4 | H3 | 7.0° | 0.0° |
| N2 | C3 | C8 | H5 | 6.9° | 0.0° |
| C3 | N2 | C2 | H8 | 55.3° | 36.1° |
| C3 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C8 | C7 | C6 | 3.1° | 0.0° |
| C3 | C8 | C7 | C9 | 177.7° | 180.0° |
| C8 | C3 | C4 | H3 | 177.3° | 180.0° |
| C8 | C3 | N2 | H9 | 16.9° | 0.0° |
| C4 | C3 | C8 | C7 | 3.0° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.4° | 0.0° |
| C3 | C4 | C5 | H4 | 177.6° | 180.0° |
| C4 | C3 | C8 | H5 | 177.0° | 180.0° |
| C4 | C3 | N2 | H9 | 153.4° | 180.0° |
| C8 | C7 | C6 | C9 | 179.4° | 180.0° |
| C8 | C7 | C6 | C5 | 2.8° | 0.0° |
| C8 | C7 | C6 | C10 | 179.5° | 180.0° |
| C8 | C7 | C9 | N3 | 161.7° | 162.5° |
| C8 | C7 | C9 | H10 | 79.6° | 78.5° |
| C8 | C7 | C9 | H11 | 42.9° | 43.4° |
| C4 | C5 | C6 | C7 | 2.4° | 0.1° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C10 | 178.4° | 180.0° |
| C7 | C6 | C5 | C10 | 175.9° | 179.9° |
| C6 | C7 | C9 | N3 | 17.7° | 17.5° |
| C7 | C6 | C10 | N3 | 19.3° | 17.5° |
| C7 | C6 | C5 | H4 | 177.6° | 180.0° |
| C6 | C7 | C8 | H5 | 177.0° | 180.0° |
| C7 | C6 | C10 | H6 | 138.0° | 136.6° |
| C7 | C6 | C10 | H7 | 99.3° | 101.5° |
| C6 | C7 | C9 | H10 | 101.0° | 101.5° |
| C6 | C7 | C9 | H11 | 136.4° | 136.5° |
| C9 | C7 | C6 | C5 | 177.7° | 180.0° |
| C9 | C7 | C6 | C10 | 1.1° | 0.0° |
| C7 | C9 | N3 | H10 | 118.7° | 119.0° |
| C7 | C9 | N3 | H11 | 118.7° | 119.1° |
| C7 | C9 | N3 | C10 | 30.6° | 27.6° |
| C7 | C9 | N3 | H1 | 150.5° | 91.7° |
| C9 | C7 | C8 | H5 | 2.3° | 0.0° |
| C7 | C9 | H10 | H11 | 123.6° | 122.0° |
| C5 | C6 | C10 | N3 | 164.3° | 162.5° |
| C6 | C5 | C4 | H3 | 177.6° | 180.0° |
| C5 | C6 | C10 | H6 | 45.7° | 43.5° |
| C5 | C6 | C10 | H7 | 77.0° | 78.4° |
| C6 | C10 | N3 | C9 | 31.1° | 27.6° |
| C6 | C10 | N3 | H6 | 118.7° | 119.0° |
| C6 | C10 | N3 | H7 | 118.7° | 119.1° |
| C6 | C10 | N3 | H1 | 151.0° | 91.7° |
| C10 | C6 | C5 | H4 | 1.6° | 0.1° |
| C6 | C10 | H6 | H7 | 123.8° | 121.9° |
| C9 | N3 | C10 | H1 | 119.9° | 119.4° |
| C9 | N3 | C10 | H6 | 149.7° | 146.6° |
| C9 | N3 | C10 | H7 | 87.6° | 91.4° |
| N3 | C9 | H10 | H11 | 123.7° | 121.8° |
| N3 | C10 | H6 | H7 | 123.8° | 121.9° |
| C10 | N3 | C9 | H10 | 88.1° | 91.4° |
| C10 | N3 | C9 | H11 | 149.3° | 146.7° |
| H1 | N3 | C10 | H6 | 90.4° | 27.3° |
| H1 | N3 | C10 | H7 | 32.3° | 149.2° |
| H1 | N3 | C9 | H10 | 31.8° | 149.3° |
| H1 | N3 | C9 | H11 | 90.8° | 27.4° |
| H3 | C4 | C5 | H4 | 2.4° | 0.0° |
| H8 | C2 | N2 | H9 | 66.6° | 143.8° |
