A1B18
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C14 | sing | 1.53Å | 1.53Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 110.3° | 109.6° |
| C | C1 | C14 | 111.5° | 109.5° |
| C | C1 | H | 108.7° | 109.7° |
| C1 | C2 | C3 | 110.4° | 108.4° |
| C2 | C1 | C14 | 109.0° | 108.6° |
| C1 | C2 | H5 | 109.2° | 109.7° |
| C1 | C2 | H4 | 109.2° | 109.7° |
| C2 | C1 | H | 108.6° | 109.7° |
| C2 | C3 | C4 | 115.1° | 109.9° |
| C2 | C3 | H7 | 108.0° | 109.4° |
| C2 | C3 | H6 | 108.0° | 109.4° |
| C3 | C2 | H5 | 109.2° | 109.7° |
| C3 | C2 | H4 | 109.2° | 109.7° |
| C3 | C4 | O1 | 120.0° | 118.3° |
| C3 | C4 | N1 | 117.8° | 123.5° |
| C4 | C3 | H7 | 108.1° | 109.4° |
| C4 | C3 | H6 | 108.0° | 109.4° |
| O1 | C4 | N1 | 122.2° | 118.2° |
| C4 | N1 | C5 | 118.9° | 118.0° |
| C4 | N1 | C14 | 126.9° | 124.1° |
| N1 | C5 | C6 | 113.1° | 109.5° |
| C5 | N1 | C14 | 114.2° | 117.9° |
| N1 | C5 | H9 | 108.5° | 109.5° |
| N1 | C5 | H8 | 108.6° | 109.5° |
| C5 | C6 | C7 | 120.8° | 119.7° |
| C5 | C6 | C13 | 120.0° | 119.7° |
| C6 | C5 | H9 | 108.6° | 109.4° |
| C6 | C5 | H8 | 108.5° | 109.4° |
| C6 | C7 | C8 | 121.4° | 120.6° |
| C7 | C6 | C13 | 119.2° | 120.6° |
| C6 | C7 | H10 | 119.3° | 119.7° |
| C7 | C8 | C9 | 120.5° | 119.7° |
| C8 | C7 | H10 | 119.3° | 119.7° |
| C7 | C8 | H11 | 119.7° | 120.2° |
| C8 | C9 | C10 | 135.9° | 134.0° |
| C8 | C9 | C12 | 117.5° | 119.9° |
| C9 | C8 | H11 | 119.7° | 120.1° |
| C9 | C10 | C11 | 107.0° | 107.0° |
| C10 | C9 | C12 | 106.6° | 106.1° |
| C9 | C10 | H12 | 126.5° | 126.6° |
| C10 | C11 | N2 | 110.0° | 110.0° |
| C11 | C10 | H12 | 126.5° | 126.5° |
| C10 | C11 | H13 | 125.0° | 125.0° |
| C11 | N2 | C12 | 108.7° | 109.8° |
| C11 | N2 | H1 | 125.6° | 125.1° |
| N2 | C11 | H13 | 125.0° | 125.0° |
| N2 | C12 | C9 | 107.6° | 107.2° |
| N2 | C12 | C13 | 130.4° | 133.5° |
| C12 | N2 | H1 | 125.6° | 125.1° |
| C9 | C12 | C13 | 122.0° | 119.4° |
| C12 | C13 | C6 | 119.3° | 119.8° |
| C12 | C13 | H14 | 120.3° | 120.2° |
| C6 | C13 | H14 | 120.3° | 120.1° |
| N1 | C14 | C1 | 111.2° | 110.3° |
| N1 | C14 | H16 | 109.0° | 109.3° |
| N1 | C14 | H15 | 109.0° | 109.3° |
| C1 | C14 | H16 | 109.0° | 109.0° |
| C1 | C14 | H15 | 109.0° | 109.5° |
| C14 | C1 | H | 108.6° | 109.8° |
| H9 | C5 | H8 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.7° |
| H16 | C14 | H15 | 109.5° | 109.4° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.9° | 180.0° |
| N | C | C1 | C2 | 110.2° | 60.0° |
| N | C | C1 | C14 | 128.5° | 179.0° |
| N | C | C1 | H | 8.8° | 60.5° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 68.8° | 120.0° |
| O | C | C1 | C14 | 52.5° | 1.0° |
| O | C | C1 | H | 172.2° | 119.6° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 122.7° | 119.6° |
| C | C1 | C2 | H | 119.1° | 120.5° |
| C | C1 | C2 | C3 | 175.6° | 172.7° |
| C | C1 | C14 | N1 | 170.7° | 170.7° |
| C | C1 | C14 | H | 119.8° | 120.5° |
| C | C1 | C2 | H5 | 55.5° | 67.6° |
| C | C1 | C2 | H4 | 64.2° | 53.0° |
| C | C1 | C14 | H16 | 69.0° | 69.2° |
| C | C1 | C14 | H15 | 50.5° | 50.4° |
| C1 | C | N | H3 | 179.0° | 0.0° |
| C1 | C | N | H2 | 1.0° | 180.0° |
| C1 | C2 | C3 | H5 | 120.2° | 119.7° |
| C1 | C2 | C3 | H4 | 120.2° | 119.7° |
| C1 | C2 | C3 | C4 | 44.7° | 48.9° |
| C2 | C1 | C14 | N1 | 48.7° | 51.1° |
| C2 | C1 | C14 | H | 118.2° | 119.9° |
| C1 | C2 | C3 | H7 | 76.1° | 169.0° |
| C1 | C2 | C3 | H6 | 165.5° | 71.2° |
| C1 | C2 | H5 | H4 | 119.6° | 120.6° |
| C2 | C1 | C14 | H16 | 168.9° | 171.1° |
| C2 | C1 | C14 | H15 | 71.6° | 69.2° |
| C2 | C3 | C4 | H7 | 120.8° | 120.1° |
| C2 | C3 | C4 | H6 | 120.8° | 120.1° |
| C2 | C3 | C4 | O1 | 163.9° | 162.4° |
| C2 | C3 | C4 | N1 | 15.2° | 17.6° |
| C3 | C2 | C1 | C14 | 61.6° | 67.7° |
| C2 | C3 | H7 | H6 | 117.4° | 119.8° |
| C3 | C2 | H5 | H4 | 119.5° | 120.5° |
| C3 | C2 | C1 | H | 56.5° | 52.2° |
| C3 | C4 | O1 | N1 | 179.1° | 180.0° |
| C3 | C4 | N1 | C5 | 179.1° | 177.8° |
| C3 | C4 | N1 | C14 | 3.2° | 2.5° |
| C4 | C3 | H7 | H6 | 117.4° | 119.8° |
| C4 | C3 | C2 | H5 | 164.9° | 70.8° |
| C4 | C3 | C2 | H4 | 75.4° | 168.7° |
| O1 | C4 | N1 | C5 | 1.7° | 2.2° |
| O1 | C4 | N1 | C14 | 175.9° | 177.5° |
| O1 | C4 | C3 | H7 | 75.3° | 42.3° |
| O1 | C4 | C3 | H6 | 43.1° | 77.5° |
| C4 | N1 | C5 | C14 | 177.9° | 179.8° |
| C4 | N1 | C5 | C6 | 84.3° | 90.0° |
| C4 | N1 | C14 | C1 | 20.8° | 19.5° |
| C4 | N1 | C5 | H9 | 36.2° | 150.0° |
| C4 | N1 | C5 | H8 | 155.1° | 30.0° |
| N1 | C4 | C3 | H7 | 105.6° | 137.7° |
| N1 | C4 | C3 | H6 | 136.1° | 102.5° |
| C4 | N1 | C14 | H16 | 141.1° | 139.3° |
| C4 | N1 | C14 | H15 | 99.5° | 101.0° |
| N1 | C5 | C6 | H9 | 120.5° | 120.0° |
| N1 | C5 | C6 | H8 | 120.6° | 120.0° |
| N1 | C5 | C6 | C7 | 8.0° | 90.0° |
| N1 | C5 | C6 | C13 | 173.3° | 90.2° |
| C5 | N1 | C14 | C1 | 161.4° | 160.8° |
| N1 | C5 | H9 | H8 | 118.4° | 120.0° |
| C5 | N1 | C14 | H16 | 41.2° | 40.9° |
| C5 | N1 | C14 | H15 | 78.3° | 78.7° |
| C5 | C6 | C7 | C13 | 178.7° | 179.8° |
| C5 | C6 | C7 | C8 | 177.4° | 180.0° |
| C5 | C6 | C13 | C12 | 177.7° | 180.0° |
| C6 | C5 | N1 | C14 | 97.7° | 89.8° |
| C6 | C5 | H9 | H8 | 118.3° | 119.9° |
| C5 | C6 | C7 | H10 | 2.6° | 0.0° |
| C5 | C6 | C13 | H14 | 2.3° | 0.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C13 | C12 | 1.0° | 0.2° |
| C7 | C6 | C5 | H9 | 128.5° | 30.1° |
| C7 | C6 | C5 | H8 | 112.6° | 150.0° |
| C6 | C7 | C8 | H11 | 179.7° | 180.0° |
| C7 | C6 | C13 | H14 | 179.0° | 179.8° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.6° | 179.9° |
| C7 | C8 | C9 | C12 | 0.9° | 0.3° |
| C8 | C7 | C6 | C13 | 1.3° | 0.2° |
| C8 | C9 | C10 | C12 | 179.5° | 179.7° |
| C8 | C9 | C10 | C11 | 179.6° | 179.7° |
| C8 | C9 | C12 | N2 | 179.4° | 179.7° |
| C8 | C9 | C12 | C13 | 1.1° | 0.3° |
| C9 | C8 | C7 | H10 | 179.7° | 180.0° |
| C8 | C9 | C10 | H12 | 0.4° | 0.3° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 0.4° | 0.0° |
| C10 | C9 | C12 | N2 | 0.3° | 0.0° |
| C10 | C9 | C12 | C13 | 179.3° | 180.0° |
| C10 | C9 | C8 | H11 | 0.3° | 0.1° |
| C9 | C10 | C11 | H13 | 179.7° | 180.0° |
| C10 | C11 | N2 | H13 | 180.0° | 180.0° |
| C10 | C11 | N2 | C12 | 0.5° | 0.0° |
| C11 | C10 | C9 | C12 | 0.1° | 0.0° |
| C10 | C11 | N2 | H1 | 179.5° | 179.9° |
| C11 | N2 | C12 | H1 | 180.0° | 179.9° |
| C11 | N2 | C12 | C9 | 0.5° | 0.0° |
| C11 | N2 | C12 | C13 | 179.0° | 180.0° |
| N2 | C11 | C10 | H12 | 179.7° | 179.9° |
| N2 | C12 | C9 | C13 | 179.5° | 180.0° |
| N2 | C12 | C13 | C6 | 179.6° | 180.0° |
| N2 | C12 | C13 | H14 | 0.5° | 0.0° |
| C12 | N2 | C11 | H13 | 179.5° | 180.0° |
| C9 | C12 | C13 | C6 | 0.2° | 0.0° |
| C12 | C9 | C8 | H11 | 179.2° | 179.8° |
| C12 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C12 | C13 | H14 | 179.8° | 180.0° |
| C9 | C12 | N2 | H1 | 179.5° | 179.9° |
| C12 | C13 | C6 | H14 | 180.0° | 180.0° |
| C13 | C12 | N2 | H1 | 1.1° | 0.0° |
| C13 | C6 | C5 | H9 | 52.8° | 149.7° |
| C13 | C6 | C5 | H8 | 66.1° | 29.8° |
| C13 | C6 | C7 | H10 | 178.7° | 179.7° |
| N1 | C14 | C1 | H16 | 120.3° | 120.1° |
| N1 | C14 | C1 | H15 | 120.3° | 120.3° |
| C14 | N1 | C5 | H9 | 141.7° | 30.2° |
| C14 | N1 | C5 | H8 | 22.8° | 150.3° |
| N1 | C14 | H16 | H15 | 119.2° | 119.6° |
| N1 | C14 | C1 | H | 69.5° | 68.8° |
| C14 | C1 | C2 | H5 | 178.2° | 52.0° |
| C14 | C1 | C2 | H4 | 58.5° | 172.6° |
| C1 | C14 | H16 | H15 | 119.2° | 119.7° |
| H10 | C7 | C8 | H11 | 0.4° | 0.0° |
| H12 | C10 | C11 | H13 | 0.3° | 0.1° |
| H7 | C3 | C2 | H5 | 44.1° | 49.3° |
| H7 | C3 | C2 | H4 | 163.7° | 71.3° |
| H6 | C3 | C2 | H5 | 74.3° | 169.1° |
| H6 | C3 | C2 | H4 | 45.4° | 48.5° |
| H5 | C2 | C1 | H | 63.6° | 171.9° |
| H4 | C2 | C1 | H | 176.7° | 67.5° |
| H16 | C14 | C1 | H | 50.8° | 51.3° |
| H15 | C14 | C1 | H | 170.2° | 170.9° |
| H1 | N2 | C11 | H13 | 0.5° | 0.1° |
