A1B15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.44Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | N | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C15 | sing | 1.47Å | 1.46Å | |
| C16 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| 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 | 120.8° | 119.7° |
| C | C1 | C16 | 120.5° | 119.8° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C2 | C3 | 121.8° | 120.7° |
| C2 | C1 | C16 | 118.6° | 120.5° |
| C1 | C2 | H4 | 119.1° | 119.6° |
| C2 | C3 | C4 | 118.4° | 119.8° |
| C2 | C3 | H5 | 120.8° | 120.1° |
| C3 | C2 | H4 | 119.1° | 119.7° |
| C3 | C4 | C5 | 121.4° | 119.3° |
| C3 | C4 | N | 131.0° | 133.5° |
| C4 | C3 | H5 | 120.8° | 120.1° |
| C4 | C5 | C6 | 106.9° | 106.0° |
| C5 | C4 | N | 107.6° | 107.2° |
| C4 | C5 | C16 | 118.5° | 119.9° |
| C5 | C6 | C7 | 107.0° | 107.0° |
| C6 | C5 | C16 | 134.6° | 134.0° |
| C5 | C6 | H6 | 126.5° | 126.5° |
| C6 | C7 | N | 110.2° | 110.0° |
| C7 | C6 | H6 | 126.5° | 126.6° |
| C6 | C7 | H7 | 124.9° | 125.0° |
| C7 | N | C4 | 108.2° | 109.8° |
| C7 | N | C8 | 125.1° | 125.0° |
| N | C7 | H7 | 124.9° | 125.0° |
| C4 | N | C8 | 126.2° | 125.1° |
| N | C8 | C9 | 109.3° | 109.5° |
| N | C8 | H8 | 109.5° | 109.4° |
| N | C8 | H9 | 109.5° | 109.5° |
| C8 | C9 | O | 120.9° | 120.0° |
| C8 | C9 | N1 | 116.5° | 120.0° |
| C9 | C8 | H8 | 109.5° | 109.5° |
| C9 | C8 | H9 | 109.5° | 109.5° |
| O | C9 | N1 | 122.6° | 120.0° |
| C9 | N1 | C10 | 124.7° | 120.6° |
| C9 | N1 | C15 | 120.1° | 120.6° |
| N1 | C10 | C11 | 111.2° | 108.8° |
| C10 | N1 | C15 | 114.8° | 118.8° |
| N1 | C10 | H10 | 109.0° | 109.6° |
| N1 | C10 | H11 | 109.1° | 109.6° |
| C10 | C11 | C12 | 110.6° | 109.3° |
| C11 | C10 | H10 | 109.0° | 109.6° |
| C11 | C10 | H11 | 109.0° | 109.6° |
| C10 | C11 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.2° | 109.5° |
| C11 | C12 | C13 | 110.7° | 109.5° |
| C11 | C12 | H14 | 109.2° | 109.5° |
| C11 | C12 | H15 | 109.2° | 109.4° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C12 | C13 | C14 | 111.6° | 109.5° |
| C12 | C13 | C15 | 110.2° | 109.4° |
| C12 | C13 | H | 108.4° | 109.6° |
| C13 | C12 | H14 | 109.2° | 109.5° |
| C13 | C12 | H15 | 109.2° | 109.4° |
| C13 | C14 | N2 | 115.8° | 120.0° |
| C13 | C14 | O1 | 121.0° | 120.0° |
| C14 | C13 | C15 | 109.4° | 109.5° |
| C14 | C13 | H | 108.6° | 109.5° |
| N2 | C14 | O1 | 123.1° | 119.9° |
| C14 | N2 | H16 | 120.0° | 120.0° |
| C14 | N2 | H17 | 120.0° | 120.1° |
| C13 | C15 | N1 | 108.9° | 108.8° |
| C15 | C13 | H | 108.5° | 109.5° |
| C13 | C15 | H18 | 109.7° | 109.6° |
| C13 | C15 | H19 | 109.6° | 109.6° |
| N1 | C15 | H18 | 109.6° | 109.6° |
| N1 | C15 | H19 | 109.7° | 109.6° |
| C5 | C16 | C1 | 121.3° | 119.8° |
| C5 | C16 | H20 | 119.3° | 120.1° |
| C1 | C16 | H20 | 119.4° | 120.1° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.7° |
| H18 | C15 | H19 | 109.5° | 109.7° |
| H16 | N2 | H17 | 120.0° | 119.9° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C16 | 176.6° | 179.8° |
| C | C1 | C2 | C3 | 175.0° | 180.0° |
| C | C1 | C16 | C5 | 174.9° | 179.8° |
| C | C1 | C2 | H4 | 5.0° | 0.0° |
| C | C1 | C16 | H20 | 5.1° | 0.2° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C2 | C1 | C16 | C5 | 1.7° | 0.5° |
| C1 | C2 | C3 | H5 | 179.2° | 180.0° |
| C2 | C1 | C16 | H20 | 178.3° | 180.0° |
| C2 | C1 | C | H3 | 88.2° | 90.0° |
| C2 | C1 | C | H1 | 151.7° | 150.0° |
| C2 | C1 | C | H2 | 31.7° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | N | 179.1° | 179.7° |
| C3 | C2 | C1 | C16 | 1.6° | 0.2° |
| C3 | C4 | C5 | N | 179.1° | 179.8° |
| C3 | C4 | C5 | C6 | 177.8° | 179.8° |
| C3 | C4 | N | C7 | 177.1° | 179.7° |
| C3 | C4 | N | C8 | 10.7° | 0.3° |
| C3 | C4 | C5 | C16 | 0.4° | 0.2° |
| C4 | C3 | C2 | H4 | 179.1° | 180.0° |
| C4 | C5 | C6 | C16 | 177.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | N | C7 | 1.9° | 0.0° |
| C5 | C4 | N | C8 | 170.3° | 180.0° |
| C4 | C5 | C16 | C1 | 1.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 179.9° |
| C4 | C5 | C16 | H20 | 178.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N | 1.0° | 0.0° |
| C6 | C5 | C4 | N | 1.3° | 0.0° |
| C6 | C5 | C16 | C1 | 176.5° | 179.5° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C5 | C16 | H20 | 3.5° | 0.0° |
| C6 | C7 | N | H7 | 180.0° | 180.0° |
| C6 | C7 | N | C4 | 1.8° | 0.0° |
| C6 | C7 | N | C8 | 170.5° | 180.0° |
| C7 | C6 | C5 | C16 | 177.9° | 180.0° |
| C7 | N | C4 | C8 | 172.2° | 180.0° |
| C7 | N | C8 | C9 | 92.2° | 95.0° |
| N | C7 | C6 | H6 | 179.0° | 180.0° |
| C7 | N | C8 | H8 | 147.9° | 145.0° |
| C7 | N | C8 | H9 | 27.8° | 25.0° |
| C4 | N | C8 | C9 | 96.9° | 85.0° |
| N | C4 | C5 | C16 | 179.4° | 180.0° |
| C4 | N | C7 | H7 | 178.2° | 180.0° |
| C4 | N | C8 | H8 | 23.0° | 35.0° |
| C4 | N | C8 | H9 | 143.1° | 155.0° |
| N | C4 | C3 | H5 | 0.9° | 0.2° |
| N | C8 | C9 | H8 | 120.0° | 119.9° |
| N | C8 | C9 | H9 | 120.0° | 120.0° |
| N | C8 | C9 | O | 3.5° | 0.1° |
| N | C8 | C9 | N1 | 176.5° | 179.9° |
| C8 | N | C7 | H7 | 9.5° | 0.0° |
| N | C8 | H8 | H9 | 120.1° | 120.0° |
| C8 | C9 | O | N1 | 180.0° | 180.0° |
| C8 | C9 | N1 | C10 | 3.4° | 0.0° |
| C8 | C9 | N1 | C15 | 169.0° | 179.7° |
| C9 | C8 | H8 | H9 | 120.1° | 120.0° |
| O | C9 | N1 | C10 | 176.6° | 180.0° |
| O | C9 | N1 | C15 | 11.0° | 0.3° |
| O | C9 | C8 | H8 | 116.5° | 120.0° |
| O | C9 | C8 | H9 | 123.5° | 120.0° |
| C9 | N1 | C10 | C15 | 172.8° | 179.7° |
| C9 | N1 | C10 | C11 | 116.5° | 126.1° |
| C9 | N1 | C15 | C13 | 114.7° | 126.2° |
| N1 | C9 | C8 | H8 | 63.5° | 60.0° |
| N1 | C9 | C8 | H9 | 56.5° | 60.0° |
| C9 | N1 | C10 | H10 | 123.2° | 114.1° |
| C9 | N1 | C10 | H11 | 3.7° | 6.3° |
| C9 | N1 | C15 | H18 | 125.4° | 6.3° |
| C9 | N1 | C15 | H19 | 5.2° | 114.1° |
| N1 | C10 | C11 | H10 | 120.2° | 119.8° |
| N1 | C10 | C11 | H11 | 120.3° | 119.8° |
| N1 | C10 | C11 | C12 | 52.1° | 54.6° |
| C10 | N1 | C15 | C13 | 58.5° | 53.6° |
| N1 | C10 | H10 | H11 | 119.2° | 120.3° |
| C10 | N1 | C15 | H18 | 61.5° | 173.4° |
| C10 | N1 | C15 | H19 | 178.4° | 66.2° |
| N1 | C10 | C11 | H12 | 172.3° | 174.6° |
| N1 | C10 | C11 | H13 | 68.0° | 65.3° |
| C10 | C11 | C12 | H12 | 120.2° | 119.9° |
| C10 | C11 | C12 | H13 | 120.1° | 120.0° |
| C10 | C11 | C12 | C13 | 53.7° | 61.4° |
| C11 | C10 | N1 | C15 | 56.2° | 53.6° |
| C11 | C10 | H10 | H11 | 119.2° | 120.4° |
| C10 | C11 | C12 | H14 | 66.5° | 178.6° |
| C10 | C11 | C12 | H15 | 173.8° | 58.6° |
| C10 | C11 | H12 | H13 | 119.5° | 120.1° |
| C11 | C12 | C13 | H14 | 120.2° | 120.0° |
| C11 | C12 | C13 | H15 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 178.6° | 178.7° |
| C11 | C12 | C13 | C15 | 56.9° | 61.4° |
| C12 | C11 | C10 | H10 | 68.1° | 65.1° |
| C12 | C11 | C10 | H11 | 172.4° | 174.4° |
| C11 | C12 | C13 | H | 61.7° | 58.6° |
| C11 | C12 | H14 | H15 | 119.5° | 120.0° |
| C12 | C11 | H12 | H13 | 119.5° | 120.1° |
| C12 | C13 | C14 | C15 | 122.3° | 119.9° |
| C12 | C13 | C14 | H | 119.5° | 120.1° |
| C12 | C13 | C14 | N2 | 114.3° | 179.9° |
| C12 | C13 | C14 | O1 | 68.8° | 0.1° |
| C12 | C13 | C15 | H | 118.6° | 120.0° |
| C12 | C13 | C15 | N1 | 57.6° | 54.6° |
| C12 | C13 | C15 | H18 | 62.3° | 174.5° |
| C12 | C13 | C15 | H19 | 177.5° | 65.2° |
| C13 | C12 | H14 | H15 | 119.4° | 120.0° |
| C13 | C12 | C11 | H12 | 173.8° | 178.7° |
| C13 | C12 | C11 | H13 | 66.5° | 58.6° |
| C13 | C14 | N2 | O1 | 176.8° | 180.0° |
| C14 | C13 | C15 | H | 118.3° | 120.0° |
| C14 | C13 | C15 | N1 | 179.3° | 174.6° |
| C14 | C13 | C15 | H18 | 60.8° | 65.6° |
| C14 | C13 | C15 | H19 | 59.4° | 54.8° |
| C13 | C14 | N2 | H16 | 176.9° | 0.0° |
| C13 | C14 | N2 | H17 | 3.2° | 180.0° |
| C14 | C13 | C12 | H14 | 58.5° | 58.7° |
| C14 | C13 | C12 | H15 | 61.2° | 61.4° |
| N2 | C14 | C13 | C15 | 123.5° | 60.0° |
| N2 | C14 | C13 | H | 5.2° | 60.0° |
| C14 | N2 | H16 | H17 | 180.0° | 180.0° |
| O1 | C14 | C13 | C15 | 53.5° | 120.0° |
| O1 | C14 | C13 | H | 171.7° | 120.0° |
| O1 | C14 | N2 | H16 | 0.0° | 180.0° |
| O1 | C14 | N2 | H17 | 180.0° | 0.0° |
| C13 | C15 | N1 | H18 | 119.9° | 119.9° |
| C13 | C15 | N1 | H19 | 119.9° | 119.7° |
| C13 | C15 | H18 | H19 | 120.3° | 120.3° |
| C15 | C13 | C12 | H14 | 63.3° | 178.6° |
| C15 | C13 | C12 | H15 | 177.1° | 58.6° |
| C15 | N1 | C10 | H10 | 64.0° | 66.2° |
| C15 | N1 | C10 | H11 | 176.5° | 173.4° |
| N1 | C15 | C13 | H | 61.0° | 65.4° |
| N1 | C15 | H18 | H19 | 120.3° | 120.4° |
| C5 | C16 | C1 | H20 | 180.0° | 179.5° |
| C16 | C5 | C6 | H6 | 2.1° | 0.0° |
| C16 | C1 | C2 | H4 | 178.5° | 179.8° |
| C16 | C1 | C | H3 | 88.3° | 89.8° |
| C16 | C1 | C | H1 | 31.7° | 30.2° |
| C16 | C1 | C | H2 | 151.7° | 150.2° |
| H6 | C6 | C7 | H7 | 1.0° | 0.0° |
| H10 | C10 | C11 | H12 | 52.1° | 54.8° |
| H10 | C10 | C11 | H13 | 171.7° | 174.9° |
| H11 | C10 | C11 | H12 | 67.4° | 65.6° |
| H11 | C10 | C11 | H13 | 52.2° | 54.5° |
| H | C13 | C15 | H18 | 179.1° | 54.4° |
| H | C13 | C15 | H19 | 58.9° | 174.8° |
| H | C13 | C12 | H14 | 178.1° | 61.4° |
| H | C13 | C12 | H15 | 58.4° | 178.6° |
| H14 | C12 | C11 | H12 | 53.6° | 58.6° |
| H14 | C12 | C11 | H13 | 173.3° | 61.5° |
| H15 | C12 | C11 | H12 | 66.0° | 61.3° |
| H15 | C12 | C11 | H13 | 53.7° | 178.6° |
| H5 | C3 | C2 | H4 | 0.8° | 0.1° |
| H3 | C | H1 | H2 | 120.0° | 120.0° |
