A1D2F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C8 | C7 | sing | 1.52Å | 1.50Å | |
| C9 | C10 | sing | 1.54Å | 1.55Å | |
| C7 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.51Å | 1.50Å | |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C16 | C13 | doub | 1.42Å | 1.42Å | Aromatic |
| C14 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 104.1° | 105.2° |
| C8 | C9 | C10 | 108.0° | 102.4° |
| C9 | C8 | H6 | 110.8° | 110.3° |
| C9 | C8 | H7 | 110.8° | 110.3° |
| C8 | C9 | H8 | 109.8° | 110.8° |
| C8 | C9 | H9 | 109.8° | 110.8° |
| C8 | C7 | N2 | 122.8° | 130.2° |
| C8 | C7 | C6 | 112.0° | 109.5° |
| C7 | C8 | H6 | 110.8° | 110.3° |
| C7 | C8 | H7 | 110.8° | 110.2° |
| C9 | C10 | C6 | 104.0° | 105.1° |
| C9 | C10 | H10 | 110.8° | 110.3° |
| C9 | C10 | H11 | 110.8° | 110.4° |
| C10 | C9 | H8 | 109.8° | 110.8° |
| C10 | C9 | H9 | 109.8° | 110.8° |
| N2 | C7 | C6 | 125.2° | 120.3° |
| C7 | N2 | C3 | 116.3° | 122.0° |
| C7 | C6 | C10 | 111.8° | 109.9° |
| C7 | C6 | C5 | 119.1° | 119.3° |
| C10 | C6 | C5 | 129.2° | 130.7° |
| C6 | C10 | H10 | 110.8° | 110.3° |
| C6 | C10 | H11 | 110.8° | 110.3° |
| N2 | C3 | C2 | 115.6° | 119.6° |
| N2 | C3 | C4 | 123.2° | 120.8° |
| C6 | C5 | C4 | 117.0° | 118.6° |
| C6 | C5 | H5 | 121.5° | 120.7° |
| C2 | C3 | C4 | 121.2° | 119.6° |
| C3 | C2 | N1 | 112.8° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C4 | C5 | 119.3° | 119.0° |
| C3 | C4 | H4 | 120.4° | 120.5° |
| C2 | N1 | C1 | 126.0° | 120.0° |
| N1 | C2 | H3 | 108.6° | 109.5° |
| N1 | C2 | H2 | 108.6° | 109.5° |
| C2 | N1 | H1 | 117.0° | 120.0° |
| C5 | C4 | H4 | 120.4° | 120.5° |
| C4 | C5 | H5 | 121.5° | 120.7° |
| O1 | C1 | N1 | 123.4° | 120.0° |
| O1 | C1 | C11 | 121.7° | 120.0° |
| N1 | C1 | C11 | 114.7° | 120.0° |
| C1 | N1 | H1 | 117.0° | 120.0° |
| C1 | C11 | N3 | 119.4° | 120.8° |
| C1 | C11 | C16 | 122.2° | 120.9° |
| N3 | C11 | C16 | 118.4° | 118.3° |
| C11 | N3 | C12 | 119.9° | 121.1° |
| C11 | C16 | C15 | 137.9° | 135.3° |
| C11 | C16 | C13 | 115.1° | 118.5° |
| N3 | C12 | N4 | 127.9° | 122.9° |
| N3 | C12 | H12 | 116.0° | 118.6° |
| C16 | C15 | C14 | 107.1° | 106.9° |
| C15 | C16 | C13 | 107.0° | 106.1° |
| C16 | C15 | H15 | 126.5° | 126.5° |
| C15 | C14 | N5 | 109.0° | 110.0° |
| C14 | C15 | H15 | 126.4° | 126.6° |
| C15 | C14 | H14 | 125.5° | 125.1° |
| C16 | C13 | N4 | 126.6° | 118.5° |
| C16 | C13 | N5 | 107.0° | 107.0° |
| C14 | N5 | C13 | 109.9° | 110.0° |
| N5 | C14 | H14 | 125.5° | 124.9° |
| C14 | N5 | H13 | 125.1° | 125.0° |
| C12 | N4 | C13 | 112.0° | 120.8° |
| N4 | C12 | H12 | 116.1° | 118.6° |
| N4 | C13 | N5 | 126.4° | 134.5° |
| C13 | N5 | H13 | 125.1° | 125.0° |
| H10 | C10 | H11 | 109.5° | 110.3° |
| H3 | C2 | H2 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 110.3° |
| H8 | C9 | H9 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 119.2° | 118.9° |
| C9 | C8 | C7 | H7 | 119.2° | 119.0° |
| C8 | C9 | C10 | H8 | 119.8° | 118.2° |
| C8 | C9 | C10 | H9 | 119.8° | 118.2° |
| C9 | C8 | C7 | N2 | 178.0° | 162.8° |
| C9 | C8 | C7 | C6 | 1.7° | 17.2° |
| C8 | C9 | C10 | C6 | 2.8° | 26.3° |
| C8 | C9 | C10 | H10 | 116.3° | 92.6° |
| C8 | C9 | C10 | H11 | 121.9° | 145.3° |
| C9 | C8 | H6 | H7 | 122.5° | 122.2° |
| C8 | C9 | H8 | H9 | 120.7° | 123.5° |
| C7 | C8 | C9 | C10 | 2.8° | 26.3° |
| C8 | C7 | N2 | C6 | 179.7° | 180.0° |
| C8 | C7 | C6 | C10 | 0.1° | 0.0° |
| C8 | C7 | N2 | C3 | 179.6° | 179.9° |
| C8 | C7 | C6 | C5 | 179.5° | 179.9° |
| C7 | C8 | H6 | H7 | 122.4° | 122.1° |
| C7 | C8 | C9 | H8 | 122.5° | 144.6° |
| C7 | C8 | C9 | H9 | 117.0° | 91.9° |
| C9 | C10 | C6 | C7 | 1.8° | 17.1° |
| C9 | C10 | C6 | H10 | 119.1° | 118.9° |
| C9 | C10 | C6 | H11 | 119.1° | 119.0° |
| C9 | C10 | C6 | C5 | 177.7° | 162.9° |
| C9 | C10 | H10 | H11 | 122.6° | 122.2° |
| C10 | C9 | C8 | H6 | 121.9° | 145.3° |
| C10 | C9 | C8 | H7 | 116.4° | 92.6° |
| C10 | C9 | H8 | H9 | 120.7° | 123.5° |
| N2 | C7 | C6 | C10 | 179.8° | 179.9° |
| N2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | N2 | C3 | C2 | 179.5° | 180.0° |
| C7 | N2 | C3 | C4 | 0.1° | 0.0° |
| N2 | C7 | C8 | H6 | 58.9° | 43.9° |
| N2 | C7 | C8 | H7 | 62.8° | 78.3° |
| C7 | C6 | C10 | C5 | 179.5° | 179.9° |
| C6 | C7 | N2 | C3 | 0.0° | 0.1° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C10 | H10 | 117.3° | 101.8° |
| C7 | C6 | C10 | H11 | 120.9° | 136.1° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 120.9° | 136.1° |
| C6 | C7 | C8 | H7 | 117.5° | 101.8° |
| C10 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | C10 | H10 | H11 | 122.5° | 122.1° |
| C10 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C10 | C9 | H8 | 122.6° | 144.5° |
| C6 | C10 | C9 | H9 | 117.0° | 91.9° |
| N2 | C3 | C2 | C4 | 179.6° | 180.0° |
| N2 | C3 | C2 | N1 | 146.3° | 85.0° |
| N2 | C3 | C4 | C5 | 0.1° | 0.0° |
| N2 | C3 | C2 | H3 | 25.8° | 35.0° |
| N2 | C3 | C2 | H2 | 93.2° | 155.0° |
| N2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C10 | H10 | 63.1° | 78.1° |
| C5 | C6 | C10 | H11 | 58.6° | 43.9° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | N1 | H3 | 120.5° | 120.0° |
| C3 | C2 | N1 | H2 | 120.5° | 120.1° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C3 | C2 | N1 | C1 | 107.1° | 180.0° |
| C3 | C2 | H3 | H2 | 118.5° | 120.0° |
| C2 | C3 | C4 | H4 | 0.5° | 0.0° |
| C3 | C2 | N1 | H1 | 72.9° | 0.1° |
| C4 | C3 | C2 | N1 | 34.1° | 95.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 154.6° | 145.0° |
| C4 | C3 | C2 | H2 | 86.4° | 25.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C2 | N1 | C1 | O1 | 4.5° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C11 | 179.3° | 180.0° |
| N1 | C2 | H3 | H2 | 118.5° | 119.9° |
| O1 | C1 | N1 | C11 | 174.8° | 180.0° |
| O1 | C1 | C11 | N3 | 157.8° | 180.0° |
| O1 | C1 | C11 | C16 | 24.2° | 0.0° |
| O1 | C1 | N1 | H1 | 175.5° | 180.0° |
| N1 | C1 | C11 | N3 | 27.3° | 0.0° |
| N1 | C1 | C11 | C16 | 150.8° | 180.0° |
| C1 | N1 | C2 | H3 | 132.4° | 60.0° |
| C1 | N1 | C2 | H2 | 13.3° | 59.9° |
| C1 | C11 | N3 | C16 | 178.1° | 180.0° |
| C1 | C11 | N3 | C12 | 178.6° | 180.0° |
| C1 | C11 | C16 | C15 | 2.4° | 0.0° |
| C1 | C11 | C16 | C13 | 178.1° | 180.0° |
| C11 | C1 | N1 | H1 | 0.7° | 0.0° |
| N3 | C11 | C16 | C15 | 179.6° | 180.0° |
| N3 | C11 | C16 | C13 | 0.0° | 0.0° |
| C11 | N3 | C12 | N4 | 1.2° | 0.0° |
| C11 | N3 | C12 | H12 | 178.8° | 180.0° |
| C16 | C11 | N3 | C12 | 0.5° | 0.0° |
| C11 | C16 | C15 | C13 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 179.6° | 180.0° |
| C11 | C16 | C13 | N4 | 0.2° | 0.0° |
| C11 | C16 | C13 | N5 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 0.4° | 0.0° |
| N3 | C12 | N4 | H12 | 180.0° | 180.0° |
| N3 | C12 | N4 | C13 | 1.3° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | N5 | 1.0° | 0.3° |
| C15 | C16 | C13 | N4 | 179.9° | 180.0° |
| C15 | C16 | C13 | N5 | 0.4° | 0.2° |
| C16 | C15 | C14 | H14 | 179.0° | 179.9° |
| C14 | C15 | C16 | C13 | 0.8° | 0.0° |
| C15 | C14 | N5 | H14 | 180.0° | 179.7° |
| C15 | C14 | N5 | C13 | 0.8° | 0.4° |
| C15 | C14 | N5 | H13 | 179.3° | 179.7° |
| C16 | C13 | N5 | C14 | 0.2° | 0.4° |
| C16 | C13 | N4 | C12 | 0.8° | 0.0° |
| C16 | C13 | N4 | N5 | 179.7° | 179.7° |
| C13 | C16 | C15 | H15 | 179.2° | 180.0° |
| C16 | C13 | N5 | H13 | 179.8° | 179.8° |
| C14 | N5 | C13 | N4 | 179.5° | 179.9° |
| C14 | N5 | C13 | H13 | 180.0° | 179.8° |
| N5 | C14 | C15 | H15 | 179.0° | 179.8° |
| C12 | N4 | C13 | N5 | 179.5° | 179.7° |
| C13 | N4 | C12 | H12 | 178.7° | 180.0° |
| N4 | C13 | N5 | H13 | 0.5° | 0.1° |
| C13 | N5 | C14 | H14 | 179.2° | 179.9° |
| H15 | C15 | C14 | H14 | 1.0° | 0.1° |
| H10 | C10 | C9 | H8 | 3.4° | 25.6° |
| H10 | C10 | C9 | H9 | 123.9° | 149.1° |
| H11 | C10 | C9 | H8 | 118.3° | 96.5° |
| H11 | C10 | C9 | H9 | 2.1° | 27.0° |
| H14 | C14 | N5 | H13 | 0.8° | 0.1° |
| H3 | C2 | N1 | H1 | 47.6° | 120.1° |
| H2 | C2 | N1 | H1 | 166.7° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H6 | C8 | C9 | H8 | 118.3° | 96.4° |
| H6 | C8 | C9 | H9 | 2.1° | 27.0° |
| H7 | C8 | C9 | H8 | 3.4° | 25.7° |
| H7 | C8 | C9 | H9 | 123.8° | 149.2° |
