A1A01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N1 | C5 | sing | 1.34Å | 1.41Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| N2 | C6 | sing | 1.38Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| F1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N5 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | 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) |
| C2 | C3 | C4 | 105.6° | 101.8° |
| C3 | C2 | C1 | 113.4° | 110.2° |
| C3 | C2 | N1 | 103.7° | 105.4° |
| C2 | C3 | H6 | 110.4° | 110.9° |
| C2 | C3 | H5 | 110.4° | 110.9° |
| C3 | C2 | H1 | 108.6° | 110.2° |
| C3 | C4 | C5 | 104.9° | 104.2° |
| C4 | C3 | H6 | 110.4° | 111.0° |
| C4 | C3 | H5 | 110.4° | 111.0° |
| C3 | C4 | H7 | 110.6° | 110.5° |
| C3 | C4 | H8 | 110.6° | 110.5° |
| C1 | C2 | N1 | 112.6° | 110.2° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H1 | 108.8° | 110.3° |
| C2 | N1 | C5 | 111.8° | 111.3° |
| C2 | N1 | N2 | 121.7° | 124.3° |
| N1 | C2 | H1 | 109.5° | 110.3° |
| C4 | C5 | N1 | 109.2° | 110.1° |
| C4 | C5 | O1 | 124.7° | 124.9° |
| C5 | C4 | H7 | 110.6° | 110.5° |
| C5 | C4 | H8 | 110.6° | 110.5° |
| C5 | N1 | N2 | 126.5° | 124.3° |
| N1 | C5 | O1 | 126.2° | 125.0° |
| N1 | N2 | C6 | 125.6° | 120.0° |
| N1 | N2 | H9 | 105.3° | 120.0° |
| N2 | C6 | C9 | 120.5° | 120.8° |
| N2 | C6 | N3 | 118.9° | 120.8° |
| C6 | N2 | H9 | 105.3° | 120.0° |
| C12 | C11 | C10 | 121.5° | 119.8° |
| C11 | C12 | C13 | 119.7° | 120.3° |
| C11 | C12 | H12 | 120.1° | 119.8° |
| C12 | C11 | H11 | 119.3° | 120.1° |
| C11 | C10 | C9 | 136.3° | 133.7° |
| C11 | C10 | C15 | 116.2° | 120.1° |
| C10 | C11 | H11 | 119.2° | 120.0° |
| C12 | C13 | F1 | 118.5° | 119.8° |
| C12 | C13 | C14 | 122.2° | 120.5° |
| C13 | C12 | H12 | 120.2° | 119.9° |
| C9 | C6 | N3 | 120.6° | 118.4° |
| C6 | C9 | C10 | 139.4° | 134.6° |
| C6 | C9 | C8 | 114.0° | 118.8° |
| C6 | N3 | C7 | 119.4° | 120.9° |
| C9 | C10 | C15 | 107.5° | 106.3° |
| C10 | C9 | C8 | 106.6° | 106.6° |
| C10 | C15 | C14 | 124.7° | 119.3° |
| C10 | C15 | N5 | 107.7° | 108.3° |
| F1 | C13 | C14 | 119.3° | 119.8° |
| C13 | C14 | C15 | 115.7° | 120.1° |
| C13 | C14 | H13 | 122.1° | 119.9° |
| C9 | C8 | N5 | 109.4° | 108.4° |
| C9 | C8 | N4 | 127.5° | 118.4° |
| N3 | C7 | N4 | 126.9° | 122.7° |
| N3 | C7 | H10 | 116.5° | 118.7° |
| C14 | C15 | N5 | 127.6° | 132.3° |
| C15 | C14 | H13 | 122.2° | 120.0° |
| C15 | N5 | C8 | 108.8° | 110.4° |
| C15 | N5 | H14 | 125.6° | 124.8° |
| N5 | C8 | N4 | 123.1° | 133.2° |
| C8 | N5 | H14 | 125.6° | 124.8° |
| C8 | N4 | C7 | 111.6° | 120.8° |
| N4 | C7 | H10 | 116.5° | 118.7° |
| H6 | C3 | H5 | 109.5° | 110.9° |
| H3 | C1 | H2 | 109.5° | 109.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H6 | 119.4° | 118.1° |
| C2 | C3 | C4 | H5 | 119.4° | 118.1° |
| C3 | C2 | C1 | N1 | 117.4° | 116.0° |
| C3 | C2 | C1 | H1 | 121.0° | 121.9° |
| C3 | C2 | N1 | H1 | 115.8° | 119.0° |
| C2 | C3 | C4 | C5 | 21.0° | 24.8° |
| C3 | C2 | N1 | C5 | 13.2° | 17.0° |
| C3 | C2 | N1 | N2 | 166.2° | 163.0° |
| C2 | C3 | H6 | H5 | 121.7° | 123.8° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | C3 | C4 | H7 | 98.2° | 93.9° |
| C2 | C3 | C4 | H8 | 140.3° | 143.5° |
| C4 | C3 | C2 | C1 | 143.3° | 144.4° |
| C4 | C3 | C2 | N1 | 20.8° | 25.4° |
| C3 | C4 | C5 | H7 | 119.3° | 118.7° |
| C3 | C4 | C5 | H8 | 119.3° | 118.7° |
| C3 | C4 | C5 | N1 | 13.4° | 16.3° |
| C3 | C4 | C5 | O1 | 166.6° | 163.8° |
| C4 | C3 | H6 | H5 | 121.8° | 123.9° |
| C4 | C3 | C2 | H1 | 95.6° | 93.6° |
| C3 | C4 | H7 | H8 | 122.2° | 122.6° |
| C1 | C2 | N1 | H1 | 121.2° | 122.0° |
| C1 | C2 | N1 | C5 | 136.2° | 136.0° |
| C1 | C2 | N1 | N2 | 43.2° | 44.0° |
| C1 | C2 | C3 | H6 | 97.3° | 97.5° |
| C1 | C2 | C3 | H5 | 23.9° | 26.3° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 119.9° |
| C2 | C1 | H2 | H4 | 120.0° | 119.9° |
| C2 | N1 | C5 | C4 | 0.0° | 0.4° |
| C2 | N1 | C5 | N2 | 179.4° | 180.0° |
| C2 | N1 | C5 | O1 | 179.9° | 179.5° |
| C2 | N1 | N2 | C6 | 128.8° | 104.9° |
| C2 | N1 | N2 | H9 | 6.7° | 74.7° |
| N1 | C2 | C3 | H6 | 140.2° | 143.5° |
| N1 | C2 | C3 | H5 | 98.6° | 92.7° |
| N1 | C2 | C1 | H3 | 62.6° | 176.0° |
| N1 | C2 | C1 | H2 | 57.4° | 64.0° |
| N1 | C2 | C1 | H4 | 177.4° | 56.0° |
| C4 | C5 | N1 | O1 | 179.9° | 180.0° |
| C4 | C5 | N1 | N2 | 179.4° | 179.6° |
| C5 | C4 | C3 | H6 | 140.4° | 142.9° |
| C5 | C4 | C3 | H5 | 98.4° | 93.3° |
| C5 | C4 | H7 | H8 | 122.1° | 122.6° |
| C5 | N1 | N2 | C6 | 50.5° | 75.0° |
| C5 | N1 | N2 | H9 | 172.7° | 105.3° |
| C5 | N1 | C2 | H1 | 102.6° | 102.0° |
| N1 | C5 | C4 | H7 | 105.8° | 102.4° |
| N1 | C5 | C4 | H8 | 132.7° | 134.9° |
| N2 | N1 | C5 | O1 | 0.7° | 0.4° |
| N1 | N2 | C6 | H9 | 122.1° | 179.7° |
| N1 | N2 | C6 | C9 | 158.6° | 179.7° |
| N1 | N2 | C6 | N3 | 20.1° | 0.0° |
| N2 | N1 | C2 | H1 | 78.0° | 78.0° |
| O1 | C5 | C4 | H7 | 74.1° | 77.6° |
| O1 | C5 | C4 | H8 | 47.3° | 45.1° |
| N2 | C6 | C9 | N3 | 178.6° | 179.7° |
| N2 | C6 | C9 | C10 | 1.1° | 0.0° |
| N2 | C6 | C9 | C8 | 179.3° | 180.0° |
| N2 | C6 | N3 | C7 | 179.5° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.1° |
| C11 | C12 | C13 | F1 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C6 | 0.2° | 0.1° |
| C11 | C10 | C9 | C15 | 179.8° | 179.9° |
| C11 | C10 | C9 | C8 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.1° |
| C11 | C10 | C15 | N5 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C12 | C13 | F1 | C14 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C6 | C9 | C10 | C8 | 179.7° | 179.9° |
| C6 | C9 | C10 | C15 | 179.6° | 180.0° |
| C9 | C6 | N3 | C7 | 0.8° | 0.3° |
| C6 | C9 | C8 | N5 | 179.7° | 180.0° |
| C6 | C9 | C8 | N4 | 0.4° | 0.1° |
| C9 | C6 | N2 | H9 | 79.3° | 0.1° |
| N3 | C6 | C9 | C10 | 179.7° | 179.7° |
| N3 | C6 | C9 | C8 | 0.6° | 0.2° |
| C6 | N3 | C7 | N4 | 0.7° | 0.0° |
| N3 | C6 | N2 | H9 | 102.0° | 179.7° |
| C6 | N3 | C7 | H10 | 179.3° | 179.7° |
| C9 | C10 | C15 | C14 | 179.9° | 180.0° |
| C9 | C10 | C15 | N5 | 0.1° | 0.0° |
| C10 | C9 | C8 | N5 | 0.0° | 0.1° |
| C10 | C9 | C8 | N4 | 179.8° | 180.0° |
| C9 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C15 | C14 | N5 | 179.8° | 179.9° |
| C10 | C15 | N5 | C8 | 0.0° | 0.0° |
| C10 | C15 | C14 | H13 | 179.7° | 180.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | N5 | H14 | 179.9° | 180.0° |
| F1 | C13 | C14 | C15 | 179.8° | 179.9° |
| F1 | C13 | C12 | H12 | 0.3° | 0.0° |
| F1 | C13 | C14 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | N5 | 179.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C9 | C8 | N5 | C15 | 0.0° | 0.0° |
| C9 | C8 | N5 | N4 | 179.9° | 179.9° |
| C9 | C8 | N4 | C7 | 0.3° | 0.4° |
| C9 | C8 | N5 | H14 | 180.0° | 180.0° |
| N3 | C7 | N4 | C8 | 0.4° | 0.4° |
| N3 | C7 | N4 | H10 | 180.0° | 179.7° |
| C14 | C15 | N5 | C8 | 179.8° | 179.9° |
| C14 | C15 | N5 | H14 | 0.1° | 0.1° |
| C15 | N5 | C8 | H14 | 180.0° | 180.0° |
| C15 | N5 | C8 | N4 | 179.9° | 179.9° |
| N5 | C15 | C14 | H13 | 0.0° | 0.1° |
| N5 | C8 | N4 | C7 | 179.8° | 179.7° |
| C8 | N4 | C7 | H10 | 179.6° | 180.0° |
| N4 | C8 | N5 | H14 | 0.1° | 0.1° |
| H6 | C3 | C2 | H1 | 23.8° | 24.5° |
| H6 | C3 | C4 | H7 | 21.2° | 24.2° |
| H6 | C3 | C4 | H8 | 100.3° | 98.4° |
| H5 | C3 | C2 | H1 | 145.0° | 148.2° |
| H5 | C3 | C4 | H7 | 142.4° | 148.0° |
| H5 | C3 | C4 | H8 | 20.9° | 25.4° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H3 | C1 | H2 | H4 | 120.0° | 120.1° |
| H3 | C1 | C2 | H1 | 59.0° | 61.9° |
| H2 | C1 | C2 | H1 | 179.0° | 58.1° |
| H4 | C1 | C2 | H1 | 61.0° | 178.1° |
