A1A02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| N1 | C5 | sing | 1.34Å | 1.42Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| N2 | C6 | sing | 1.38Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.6° | 110.2° |
| C1 | C2 | N1 | 112.0° | 110.3° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H1 | 109.7° | 110.2° |
| C2 | C3 | C4 | 106.3° | 101.8° |
| C3 | C2 | N1 | 103.7° | 105.5° |
| C2 | C3 | H5 | 110.2° | 111.0° |
| C2 | C3 | H6 | 110.3° | 110.9° |
| C3 | C2 | H1 | 109.4° | 110.2° |
| C3 | C4 | C5 | 105.4° | 104.2° |
| C4 | C3 | H5 | 110.3° | 111.0° |
| C4 | C3 | H6 | 110.2° | 110.9° |
| C3 | C4 | H7 | 110.5° | 110.4° |
| C3 | C4 | H8 | 110.5° | 110.5° |
| C2 | N1 | C5 | 112.5° | 111.3° |
| C2 | N1 | N2 | 122.7° | 124.4° |
| N1 | C2 | H1 | 110.3° | 110.3° |
| C4 | C5 | N1 | 108.6° | 110.1° |
| C4 | C5 | O1 | 125.8° | 124.9° |
| C5 | C4 | H7 | 110.5° | 110.4° |
| C5 | C4 | H8 | 110.5° | 110.5° |
| C5 | N1 | N2 | 124.8° | 124.3° |
| N1 | C5 | O1 | 125.6° | 125.0° |
| N1 | N2 | C6 | 125.3° | 120.0° |
| N1 | N2 | H9 | 105.4° | 120.0° |
| N2 | C6 | C9 | 120.8° | 120.8° |
| N2 | C6 | N3 | 116.5° | 120.8° |
| C6 | N2 | H9 | 105.4° | 120.0° |
| C12 | C11 | C10 | 121.0° | 119.9° |
| C11 | C12 | C13 | 121.0° | 120.2° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C12 | C11 | H11 | 119.5° | 120.1° |
| C11 | C10 | C9 | 138.5° | 133.7° |
| C11 | C10 | C15 | 114.5° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.1° |
| C12 | C13 | F1 | 118.5° | 119.8° |
| C12 | C13 | C14 | 122.1° | 120.5° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C9 | C6 | N3 | 122.7° | 118.5° |
| C6 | C9 | C10 | 142.9° | 134.6° |
| C6 | C9 | C8 | 111.8° | 118.8° |
| C6 | N3 | C7 | 117.2° | 120.9° |
| C9 | C10 | C15 | 107.0° | 106.3° |
| C10 | C9 | C8 | 105.2° | 106.6° |
| C10 | C15 | C14 | 127.3° | 119.4° |
| C10 | C15 | N5 | 109.7° | 108.3° |
| F1 | C13 | C14 | 119.4° | 119.7° |
| C13 | C14 | C15 | 114.1° | 120.1° |
| C13 | C14 | H13 | 122.9° | 119.9° |
| C9 | C8 | N5 | 112.1° | 108.4° |
| C9 | C8 | N4 | 128.4° | 118.5° |
| N3 | C7 | N4 | 126.7° | 122.7° |
| N3 | C7 | H10 | 116.6° | 118.7° |
| C14 | C15 | N5 | 123.0° | 132.4° |
| C15 | C14 | H13 | 123.0° | 120.0° |
| C15 | N5 | C8 | 105.9° | 110.4° |
| C15 | N5 | H14 | 127.0° | 124.8° |
| N5 | C8 | N4 | 119.4° | 133.1° |
| C8 | N5 | H14 | 127.1° | 124.8° |
| C8 | N4 | C7 | 113.1° | 120.8° |
| N4 | C7 | H10 | 116.6° | 118.7° |
| H5 | C3 | H6 | 109.5° | 110.9° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 120.7° | 119.0° |
| C1 | C2 | C3 | H1 | 121.6° | 121.9° |
| C1 | C2 | C3 | C4 | 138.7° | 93.7° |
| C1 | C2 | N1 | H1 | 122.4° | 121.9° |
| C1 | C2 | N1 | C5 | 132.3° | 102.0° |
| C1 | C2 | N1 | N2 | 48.5° | 78.0° |
| C1 | C2 | C3 | H5 | 19.2° | 24.5° |
| C1 | C2 | C3 | H6 | 101.8° | 148.3° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | H5 | 119.5° | 118.1° |
| C2 | C3 | C4 | H6 | 119.5° | 118.1° |
| C3 | C2 | N1 | H1 | 117.1° | 119.1° |
| C2 | C3 | C4 | C5 | 17.9° | 24.7° |
| C3 | C2 | N1 | C5 | 11.9° | 17.0° |
| C3 | C2 | N1 | N2 | 168.9° | 163.0° |
| C2 | C3 | H5 | H6 | 121.5° | 123.8° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | C4 | H7 | 137.3° | 93.9° |
| C2 | C3 | C4 | H8 | 101.4° | 143.5° |
| C4 | C3 | C2 | N1 | 18.0° | 25.4° |
| C3 | C4 | C5 | H7 | 119.4° | 118.6° |
| C3 | C4 | C5 | H8 | 119.4° | 118.8° |
| C3 | C4 | C5 | N1 | 11.0° | 16.2° |
| C3 | C4 | C5 | O1 | 168.4° | 163.8° |
| C4 | C3 | H5 | H6 | 121.4° | 123.8° |
| C4 | C3 | C2 | H1 | 99.7° | 144.5° |
| C3 | C4 | H7 | H8 | 121.9° | 122.7° |
| C2 | N1 | C5 | C4 | 0.7° | 0.5° |
| C2 | N1 | C5 | N2 | 179.2° | 180.0° |
| C2 | N1 | C5 | O1 | 179.9° | 179.5° |
| C2 | N1 | N2 | C6 | 119.8° | 105.0° |
| C2 | N1 | N2 | H9 | 2.3° | 74.7° |
| N1 | C2 | C3 | H5 | 101.5° | 143.6° |
| N1 | C2 | C3 | H6 | 137.5° | 92.7° |
| N1 | C2 | C1 | H4 | 64.3° | 56.1° |
| N1 | C2 | C1 | H3 | 175.7° | 63.9° |
| N1 | C2 | C1 | H2 | 55.7° | 176.1° |
| C4 | C5 | N1 | O1 | 179.4° | 180.0° |
| C4 | C5 | N1 | N2 | 179.9° | 179.6° |
| C5 | C4 | C3 | H5 | 101.6° | 142.9° |
| C5 | C4 | C3 | H6 | 137.4° | 93.3° |
| C5 | C4 | H7 | H8 | 121.9° | 122.6° |
| C5 | N1 | N2 | C6 | 59.3° | 75.0° |
| C5 | N1 | N2 | H9 | 178.6° | 105.3° |
| C5 | N1 | C2 | H1 | 105.2° | 136.1° |
| N1 | C5 | C4 | H7 | 130.3° | 102.4° |
| N1 | C5 | C4 | H8 | 108.4° | 134.9° |
| N2 | N1 | C5 | O1 | 0.7° | 0.4° |
| N1 | N2 | C6 | H9 | 122.1° | 179.7° |
| N1 | N2 | C6 | C9 | 159.8° | 179.7° |
| N1 | N2 | C6 | N3 | 19.7° | 0.0° |
| N2 | N1 | C2 | H1 | 74.0° | 44.0° |
| O1 | C5 | C4 | H7 | 49.1° | 77.6° |
| O1 | C5 | C4 | H8 | 72.2° | 45.1° |
| N2 | C6 | C9 | N3 | 179.4° | 179.7° |
| N2 | C6 | C9 | C10 | 0.5° | 0.1° |
| N2 | C6 | C9 | C8 | 179.7° | 180.0° |
| N2 | C6 | N3 | C7 | 179.7° | 179.9° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 0.0° | 0.1° |
| C11 | C12 | C13 | F1 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C9 | C6 | 0.2° | 0.0° |
| C11 | C10 | C9 | C15 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.8° | 0.0° |
| C11 | C10 | C15 | N5 | 179.6° | 179.9° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C12 | C13 | F1 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 179.4° | 179.9° |
| C6 | C9 | C10 | C8 | 179.8° | 180.0° |
| C6 | C9 | C10 | C15 | 179.7° | 180.0° |
| C9 | C6 | N3 | C7 | 0.2° | 0.3° |
| C6 | C9 | C8 | N5 | 179.9° | 180.0° |
| C6 | C9 | C8 | N4 | 0.4° | 0.0° |
| C9 | C6 | N2 | H9 | 78.1° | 0.1° |
| N3 | C6 | C9 | C10 | 179.9° | 179.7° |
| N3 | C6 | C9 | C8 | 0.3° | 0.3° |
| C6 | N3 | C7 | N4 | 0.2° | 0.0° |
| N3 | C6 | N2 | H9 | 102.4° | 179.7° |
| C6 | N3 | C7 | H10 | 179.8° | 179.7° |
| C9 | C10 | C15 | C14 | 179.3° | 180.0° |
| C9 | C10 | C15 | N5 | 0.5° | 0.0° |
| C10 | C9 | C8 | N5 | 0.3° | 0.0° |
| C10 | C9 | C8 | N4 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 0.2° | 0.1° |
| C10 | C15 | C14 | C13 | 0.9° | 0.0° |
| C15 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C15 | C14 | N5 | 178.6° | 180.0° |
| C10 | C15 | N5 | C8 | 0.6° | 0.0° |
| C10 | C15 | C14 | H13 | 179.1° | 180.0° |
| C15 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C15 | N5 | H14 | 179.4° | 179.9° |
| F1 | C13 | C14 | C15 | 179.9° | 180.0° |
| F1 | C13 | C12 | H12 | 0.6° | 0.0° |
| F1 | C13 | C14 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | N5 | 179.6° | 180.0° |
| C14 | C13 | C12 | H12 | 179.5° | 180.0° |
| C9 | C8 | N5 | C15 | 0.6° | 0.0° |
| C9 | C8 | N5 | N4 | 179.5° | 180.0° |
| C9 | C8 | N4 | C7 | 0.4° | 0.3° |
| C9 | C8 | N5 | H14 | 179.4° | 180.0° |
| N3 | C7 | N4 | C8 | 0.3° | 0.3° |
| N3 | C7 | N4 | H10 | 180.0° | 179.7° |
| C14 | C15 | N5 | C8 | 179.5° | 180.0° |
| C14 | C15 | N5 | H14 | 0.5° | 0.0° |
| C15 | N5 | C8 | H14 | 180.0° | 179.9° |
| C15 | N5 | C8 | N4 | 179.9° | 180.0° |
| N5 | C15 | C14 | H13 | 0.4° | 0.1° |
| N5 | C8 | N4 | C7 | 179.8° | 179.7° |
| C8 | N4 | C7 | H10 | 179.7° | 180.0° |
| N4 | C8 | N5 | H14 | 0.1° | 0.1° |
| H5 | C3 | C2 | H1 | 140.8° | 97.3° |
| H5 | C3 | C4 | H7 | 17.8° | 24.3° |
| H5 | C3 | C4 | H8 | 139.1° | 98.4° |
| H6 | C3 | C2 | H1 | 19.8° | 26.4° |
| H6 | C3 | C4 | H7 | 103.2° | 148.1° |
| H6 | C3 | C4 | H8 | 18.1° | 25.4° |
| H12 | C12 | C11 | H11 | 0.6° | 0.1° |
| H4 | C1 | H3 | H2 | 120.0° | 120.0° |
| H4 | C1 | C2 | H1 | 58.6° | 178.1° |
| H3 | C1 | C2 | H1 | 61.4° | 58.1° |
| H2 | C1 | C2 | H1 | 178.6° | 61.9° |
