A1JED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.54Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O2 | doub | 1.22Å | 1.22Å | |
| C14 | C3 | sing | 1.48Å | 1.43Å | |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.42Å | |
| C3 | C2 | doub | 1.36Å | 1.36Å | |
| N1 | C4 | sing | 1.34Å | 1.40Å | |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| O3 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.48Å | 1.43Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | N2 | doub | 1.31Å | 1.30Å | |
| C1 | N2 | sing | 1.34Å | 1.37Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N3 | C13 | 116.3° | 120.6° |
| C15 | N3 | C14 | 119.7° | 120.7° |
| N3 | C15 | H151 | 109.5° | 109.4° |
| N3 | C15 | H152 | 109.5° | 109.5° |
| N3 | C15 | H153 | 109.5° | 109.5° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| N3 | C13 | C12 | 113.6° | 108.7° |
| C13 | N3 | C14 | 123.8° | 118.7° |
| N3 | C13 | H131 | 108.4° | 109.6° |
| N3 | C13 | H132 | 108.4° | 109.6° |
| C13 | C12 | N1 | 111.9° | 107.9° |
| C12 | C13 | H131 | 108.4° | 109.6° |
| C12 | C13 | H132 | 108.4° | 109.6° |
| C13 | C12 | H122 | 108.9° | 109.8° |
| C13 | C12 | H121 | 108.8° | 109.8° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| N3 | C14 | O2 | 119.4° | 120.8° |
| N3 | C14 | C3 | 115.5° | 118.4° |
| C7 | C6 | C11 | 118.4° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C7 | H7 | 119.6° | 120.1° |
| O2 | C14 | C3 | 125.1° | 120.8° |
| C14 | C3 | N1 | 121.6° | 119.2° |
| C14 | C3 | C2 | 119.4° | 121.5° |
| C12 | N1 | C3 | 119.8° | 118.0° |
| C12 | N1 | C4 | 122.1° | 121.0° |
| N1 | C12 | H122 | 108.8° | 109.7° |
| N1 | C12 | H121 | 108.9° | 109.9° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C11 | C10 | H10 | 119.9° | 119.9° |
| N1 | C3 | C2 | 118.9° | 119.3° |
| C3 | N1 | C4 | 118.1° | 121.0° |
| C3 | C2 | O3 | 123.7° | 121.3° |
| C3 | C2 | C1 | 120.0° | 117.5° |
| N1 | C4 | C5 | 119.3° | 118.9° |
| N1 | C4 | N2 | 123.2° | 122.4° |
| C11 | C6 | C5 | 120.3° | 120.0° |
| C6 | C11 | H11 | 119.6° | 119.9° |
| C6 | C5 | C4 | 111.0° | 109.5° |
| C6 | C5 | H51 | 109.1° | 109.6° |
| C6 | C5 | H52 | 109.1° | 109.5° |
| O3 | C2 | C1 | 116.3° | 121.3° |
| C2 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C1 | N2 | 119.3° | 118.7° |
| C2 | C1 | O1 | 119.7° | 120.6° |
| C5 | C4 | N2 | 117.4° | 118.8° |
| C4 | C5 | H51 | 109.1° | 109.5° |
| C4 | C5 | H52 | 109.1° | 109.4° |
| C4 | N2 | C1 | 120.4° | 121.2° |
| N2 | C1 | O1 | 121.0° | 120.7° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.7° |
| H122 | C12 | H121 | 109.5° | 109.8° |
| H51 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N3 | C13 | C14 | 175.8° | 179.9° |
| C15 | N3 | C13 | C12 | 156.3° | 137.7° |
| C15 | N3 | C14 | O2 | 5.5° | 2.2° |
| C15 | N3 | C14 | C3 | 172.4° | 178.1° |
| N3 | C15 | H151 | H152 | 120.0° | 120.0° |
| N3 | C15 | H151 | H153 | 120.0° | 120.0° |
| N3 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | N3 | C13 | H131 | 35.7° | 102.5° |
| C15 | N3 | C13 | H132 | 83.1° | 17.9° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.3° | 0.6° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | H7 | 180.0° | 179.4° |
| C8 | C7 | C6 | C11 | 0.5° | 0.6° |
| C8 | C7 | C6 | C5 | 172.4° | 179.7° |
| C7 | C8 | C9 | H9 | 179.8° | 179.8° |
| N3 | C13 | C12 | H131 | 120.6° | 119.8° |
| N3 | C13 | C12 | H132 | 120.7° | 119.8° |
| C13 | N3 | C14 | O2 | 178.8° | 177.9° |
| C13 | N3 | C14 | C3 | 3.3° | 1.8° |
| N3 | C13 | C12 | N1 | 40.2° | 60.0° |
| C13 | N3 | C15 | H151 | 180.0° | 179.9° |
| C13 | N3 | C15 | H152 | 60.0° | 60.0° |
| C13 | N3 | C15 | H153 | 60.0° | 60.1° |
| N3 | C13 | H131 | H132 | 118.1° | 120.4° |
| N3 | C13 | C12 | H122 | 80.2° | 179.5° |
| N3 | C13 | C12 | H121 | 160.6° | 59.8° |
| C12 | C13 | N3 | C14 | 27.9° | 42.2° |
| C13 | C12 | N1 | H122 | 120.4° | 119.5° |
| C13 | C12 | N1 | H121 | 120.4° | 119.7° |
| C13 | C12 | N1 | C3 | 25.1° | 40.3° |
| C13 | C12 | N1 | C4 | 154.9° | 139.8° |
| C12 | C13 | H131 | H132 | 118.1° | 120.4° |
| C13 | C12 | H122 | H121 | 118.9° | 120.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.4° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C10 | C9 | C8 | H8 | 179.8° | 180.0° |
| N3 | C14 | O2 | C3 | 177.7° | 179.7° |
| N3 | C14 | C3 | N1 | 21.3° | 21.6° |
| N3 | C14 | C3 | C2 | 162.6° | 158.4° |
| C14 | N3 | C15 | H151 | 4.0° | 0.0° |
| C14 | N3 | C15 | H152 | 116.0° | 119.9° |
| C14 | N3 | C15 | H153 | 124.0° | 120.0° |
| C14 | N3 | C13 | H131 | 148.5° | 77.6° |
| C14 | N3 | C13 | H132 | 92.7° | 162.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.3° |
| C7 | C6 | C11 | C5 | 173.0° | 179.7° |
| C7 | C6 | C5 | C4 | 86.8° | 90.3° |
| C7 | C6 | C5 | H51 | 33.4° | 149.7° |
| C7 | C6 | C5 | H52 | 152.9° | 29.7° |
| C7 | C6 | C11 | H11 | 179.5° | 179.7° |
| C6 | C7 | C8 | H8 | 179.6° | 179.7° |
| O2 | C14 | C3 | N1 | 160.9° | 158.7° |
| O2 | C14 | C3 | C2 | 15.2° | 21.2° |
| C14 | C3 | N1 | C12 | 6.1° | 0.4° |
| C14 | C3 | N1 | C2 | 176.1° | 180.0° |
| C14 | C3 | N1 | C4 | 173.9° | 179.7° |
| C14 | C3 | C2 | O3 | 4.4° | 0.1° |
| C14 | C3 | C2 | C1 | 174.3° | 179.9° |
| C12 | N1 | C3 | C4 | 180.0° | 179.9° |
| C12 | N1 | C3 | C2 | 177.8° | 179.6° |
| C12 | N1 | C4 | C5 | 3.1° | 0.5° |
| C12 | N1 | C4 | N2 | 179.3° | 179.6° |
| N1 | C12 | C13 | H131 | 160.8° | 59.8° |
| N1 | C12 | C13 | H132 | 80.5° | 179.8° |
| N1 | C12 | H122 | H121 | 118.9° | 120.9° |
| C10 | C11 | C6 | H11 | 180.0° | 180.0° |
| C10 | C11 | C6 | C5 | 172.4° | 180.0° |
| C11 | C10 | C9 | H9 | 179.8° | 179.9° |
| N1 | C3 | C2 | O3 | 179.4° | 179.9° |
| N1 | C3 | C2 | C1 | 1.9° | 0.1° |
| C3 | N1 | C4 | C5 | 176.9° | 179.7° |
| C3 | N1 | C4 | N2 | 0.7° | 0.3° |
| C3 | N1 | C12 | H122 | 95.3° | 159.9° |
| C3 | N1 | C12 | H121 | 145.4° | 79.4° |
| C2 | C3 | N1 | C4 | 2.2° | 0.3° |
| C3 | C2 | O3 | C1 | 178.7° | 180.0° |
| C3 | C2 | C1 | N2 | 0.2° | 0.2° |
| C3 | C2 | C1 | O1 | 179.7° | 179.9° |
| C3 | C2 | O3 | HO3 | 9.7° | 180.0° |
| N1 | C4 | C5 | C6 | 101.4° | 180.0° |
| N1 | C4 | C5 | N2 | 176.4° | 179.9° |
| N1 | C4 | N2 | C1 | 1.1° | 0.0° |
| C4 | N1 | C12 | H122 | 84.7° | 20.3° |
| C4 | N1 | C12 | H121 | 34.5° | 100.5° |
| N1 | C4 | C5 | H51 | 18.8° | 59.9° |
| N1 | C4 | C5 | H52 | 138.3° | 60.0° |
| C11 | C6 | C5 | C4 | 85.9° | 90.1° |
| C11 | C6 | C5 | H51 | 153.8° | 30.0° |
| C11 | C6 | C5 | H52 | 34.3° | 150.0° |
| C6 | C11 | C10 | H10 | 179.6° | 180.0° |
| C11 | C6 | C7 | H7 | 179.5° | 180.0° |
| C6 | C5 | C4 | H51 | 120.2° | 120.1° |
| C6 | C5 | C4 | H52 | 120.2° | 120.0° |
| C6 | C5 | C4 | N2 | 75.0° | 0.1° |
| C6 | C5 | H51 | H52 | 119.3° | 120.0° |
| C5 | C6 | C11 | H11 | 7.6° | 0.0° |
| C5 | C6 | C7 | H7 | 7.6° | 0.3° |
| O3 | C2 | C1 | N2 | 178.9° | 179.8° |
| O3 | C2 | C1 | O1 | 1.5° | 0.1° |
| C2 | C1 | N2 | C4 | 1.4° | 0.2° |
| C2 | C1 | N2 | O1 | 179.5° | 179.9° |
| C1 | C2 | O3 | HO3 | 169.0° | 0.0° |
| C5 | C4 | N2 | C1 | 175.2° | 179.9° |
| C4 | C5 | H51 | H52 | 119.3° | 120.0° |
| C4 | N2 | C1 | O1 | 178.2° | 179.8° |
| N2 | C4 | C5 | H51 | 164.8° | 120.0° |
| N2 | C4 | C5 | H52 | 45.2° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H131 | C13 | C12 | H122 | 40.4° | 59.7° |
| H131 | C13 | C12 | H121 | 78.8° | 179.6° |
| H132 | C13 | C12 | H122 | 159.2° | 60.7° |
| H132 | C13 | C12 | H121 | 39.9° | 60.0° |
| H11 | C11 | C10 | H10 | 0.4° | 0.1° |
| H10 | C10 | C9 | H9 | 0.2° | 0.0° |
| H9 | C9 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C7 | H7 | 0.3° | 0.2° |
