A1IDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.42Å | |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| C15 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| N6 | N | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 1.01Å | 1.00Å | |
| N4 | H11 | sing | 1.01Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C4 | 117.5° | 119.3° |
| C5 | N1 | N2 | 127.1° | 132.1° |
| C5 | N1 | C14 | 120.9° | 119.9° |
| N1 | C5 | H5 | 121.3° | 120.4° |
| C5 | C4 | C3 | 120.0° | 119.3° |
| C5 | C4 | H1 | 120.0° | 120.4° |
| C4 | C5 | H5 | 121.3° | 120.4° |
| N1 | N2 | C6 | 104.1° | 109.3° |
| N2 | N1 | C14 | 112.0° | 108.0° |
| N2 | C6 | C7 | 113.5° | 108.9° |
| N2 | C6 | H2 | 123.3° | 125.5° |
| N1 | C14 | C7 | 106.3° | 106.8° |
| N1 | C14 | N5 | 122.8° | 120.8° |
| C4 | C3 | N5 | 121.6° | 120.0° |
| C4 | C3 | C2 | 123.4° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.3° |
| C6 | C7 | C14 | 104.0° | 107.1° |
| C6 | C7 | C8 | 127.7° | 126.4° |
| C7 | C6 | H2 | 123.2° | 125.6° |
| C7 | C14 | N5 | 130.9° | 132.4° |
| C14 | C7 | C8 | 128.1° | 126.4° |
| C14 | N5 | C3 | 117.2° | 120.7° |
| N5 | C3 | C2 | 114.9° | 120.0° |
| C3 | C2 | C15 | 127.9° | 126.3° |
| C3 | C2 | C1 | 127.9° | 126.3° |
| C7 | C8 | C9 | 120.6° | 121.0° |
| C7 | C8 | C13 | 120.7° | 120.9° |
| C2 | C15 | N6 | 112.0° | 108.0° |
| C15 | C2 | C1 | 104.2° | 107.4° |
| C2 | C15 | H3 | 124.0° | 126.0° |
| C15 | N6 | N | 104.6° | 108.6° |
| N6 | C15 | H3 | 124.0° | 126.0° |
| C2 | C1 | N | 107.0° | 107.6° |
| C2 | C1 | H4 | 126.5° | 126.2° |
| N6 | N | C1 | 112.3° | 108.3° |
| N6 | N | C | 120.2° | 125.8° |
| C9 | C8 | C13 | 118.6° | 118.1° |
| C8 | C9 | C10 | 118.6° | 119.0° |
| C8 | C9 | H6 | 120.7° | 120.4° |
| C8 | C13 | C11 | 118.6° | 119.0° |
| C8 | C13 | H13 | 120.7° | 120.5° |
| C9 | C10 | N3 | 123.7° | 120.9° |
| C10 | C9 | H6 | 120.7° | 120.6° |
| C9 | C10 | H7 | 118.1° | 119.5° |
| C1 | N | C | 127.5° | 125.9° |
| N | C1 | H4 | 126.5° | 126.2° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.4° |
| C13 | C11 | N3 | 123.1° | 120.9° |
| C13 | C11 | C12 | 120.9° | 119.5° |
| C11 | C13 | H13 | 120.7° | 120.6° |
| C10 | N3 | C11 | 117.3° | 122.0° |
| N3 | C10 | H7 | 118.1° | 119.5° |
| N3 | C11 | C12 | 116.0° | 119.6° |
| C11 | C12 | N4 | 116.3° | 109.5° |
| C11 | C12 | H8 | 107.7° | 109.5° |
| C11 | C12 | H9 | 107.7° | 109.5° |
| N4 | C12 | H8 | 107.7° | 109.5° |
| N4 | C12 | H9 | 107.7° | 109.5° |
| C12 | N4 | H10 | 109.5° | 111.0° |
| C12 | N4 | H11 | 109.5° | 111.0° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | N4 | H11 | 109.4° | 111.0° |
| H14 | C | H15 | 109.5° | 109.6° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | N1 | N2 | C14 | 177.7° | 180.0° |
| C5 | N1 | N2 | C6 | 176.8° | 180.0° |
| N1 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | N1 | C14 | C7 | 176.2° | 179.9° |
| C5 | N1 | C14 | N5 | 1.3° | 0.3° |
| N1 | C5 | C4 | H1 | 179.7° | 179.7° |
| C4 | C5 | N1 | N2 | 178.4° | 180.0° |
| C4 | C5 | N1 | C14 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | N5 | 1.1° | 0.3° |
| C5 | C4 | C3 | C2 | 178.4° | 179.7° |
| N1 | N2 | C6 | C7 | 0.2° | 0.1° |
| N2 | N1 | C14 | C7 | 1.7° | 0.1° |
| N2 | N1 | C14 | N5 | 179.1° | 179.7° |
| N1 | N2 | C6 | H2 | 179.8° | 179.9° |
| N2 | N1 | C5 | H5 | 1.6° | 0.0° |
| C6 | N2 | N1 | C14 | 0.9° | 0.0° |
| N2 | C6 | C7 | H2 | 180.0° | 179.7° |
| N2 | C6 | C7 | C14 | 1.2° | 0.2° |
| N2 | C6 | C7 | C8 | 174.2° | 179.8° |
| N1 | C14 | C7 | C6 | 1.7° | 0.2° |
| N1 | C14 | C7 | N5 | 177.2° | 179.5° |
| N1 | C14 | N5 | C3 | 0.5° | 0.5° |
| N1 | C14 | C7 | C8 | 173.7° | 179.8° |
| C14 | N1 | C5 | H5 | 179.2° | 180.0° |
| C4 | C3 | N5 | C14 | 0.7° | 0.5° |
| C4 | C3 | N5 | C2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C15 | 1.3° | 0.3° |
| C4 | C3 | C2 | C1 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C6 | C7 | C14 | C8 | 175.4° | 180.0° |
| C6 | C7 | C14 | N5 | 178.8° | 179.7° |
| C6 | C7 | C8 | C9 | 6.8° | 130.0° |
| C6 | C7 | C8 | C13 | 170.4° | 50.1° |
| C7 | C14 | N5 | C3 | 176.3° | 180.0° |
| C14 | C7 | C8 | C9 | 178.9° | 50.0° |
| C14 | C7 | C8 | C13 | 3.9° | 130.0° |
| C14 | C7 | C6 | H2 | 178.8° | 179.9° |
| C14 | N5 | C3 | C2 | 178.8° | 179.5° |
| N5 | C14 | C7 | C8 | 3.5° | 0.2° |
| N5 | C3 | C2 | C15 | 179.2° | 179.7° |
| N5 | C3 | C2 | C1 | 0.1° | 0.0° |
| N5 | C3 | C4 | H1 | 178.9° | 180.0° |
| C3 | C2 | C15 | C1 | 179.5° | 179.7° |
| C3 | C2 | C15 | N6 | 179.4° | 179.8° |
| C3 | C2 | C1 | N | 179.5° | 179.8° |
| C2 | C3 | C4 | H1 | 1.6° | 0.0° |
| C3 | C2 | C15 | H3 | 0.6° | 0.3° |
| C3 | C2 | C1 | H4 | 0.5° | 0.2° |
| C7 | C8 | C9 | C13 | 177.2° | 180.0° |
| C7 | C8 | C9 | C10 | 176.6° | 180.0° |
| C7 | C8 | C13 | C11 | 176.4° | 180.0° |
| C8 | C7 | C6 | H2 | 5.8° | 0.0° |
| C7 | C8 | C9 | H6 | 3.4° | 0.0° |
| C7 | C8 | C13 | H13 | 3.6° | 0.0° |
| C2 | C15 | N6 | H3 | 180.0° | 180.0° |
| C2 | C15 | N6 | N | 0.1° | 0.0° |
| C15 | C2 | C1 | N | 0.0° | 0.0° |
| C15 | C2 | C1 | H4 | 180.0° | 180.0° |
| N6 | C15 | C2 | C1 | 0.0° | 0.0° |
| C15 | N6 | N | C1 | 0.1° | 0.0° |
| C15 | N6 | N | C | 179.5° | 179.9° |
| C2 | C1 | N | N6 | 0.1° | 0.0° |
| C2 | C1 | N | H4 | 180.0° | 180.0° |
| C2 | C1 | N | C | 179.5° | 179.9° |
| C1 | C2 | C15 | H3 | 180.0° | 180.0° |
| N6 | N | C1 | C | 179.5° | 179.9° |
| N | N6 | C15 | H3 | 179.9° | 180.0° |
| N6 | N | C1 | H4 | 179.9° | 180.0° |
| N6 | N | C | H14 | 0.0° | 90.1° |
| N6 | N | C | H15 | 120.0° | 30.0° |
| N6 | N | C | H16 | 120.0° | 150.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C9 | C8 | C13 | C11 | 0.8° | 0.0° |
| C8 | C9 | C10 | N3 | 0.2° | 0.0° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| C9 | C8 | C13 | H13 | 179.1° | 180.0° |
| C13 | C8 | C9 | C10 | 0.6° | 0.0° |
| C8 | C13 | C11 | H13 | 180.0° | 180.0° |
| C8 | C13 | C11 | N3 | 0.6° | 0.0° |
| C8 | C13 | C11 | C12 | 178.6° | 180.0° |
| C13 | C8 | C9 | H6 | 179.4° | 180.0° |
| C9 | C10 | N3 | H7 | 180.0° | 180.0° |
| C9 | C10 | N3 | C11 | 0.1° | 0.1° |
| C1 | N | C | H14 | 179.5° | 90.0° |
| C1 | N | C | H15 | 59.5° | 149.9° |
| C1 | N | C | H16 | 60.5° | 30.0° |
| C | N | C1 | H4 | 0.5° | 0.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 119.9° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| C13 | C11 | N3 | C10 | 0.2° | 0.0° |
| C13 | C11 | N3 | C12 | 179.2° | 180.0° |
| C13 | C11 | C12 | N4 | 126.3° | 95.0° |
| C13 | C11 | C12 | H8 | 5.3° | 145.0° |
| C13 | C11 | C12 | H9 | 112.7° | 25.0° |
| C10 | N3 | C11 | C12 | 179.1° | 180.0° |
| N3 | C10 | C9 | H6 | 179.8° | 180.0° |
| N3 | C11 | C12 | N4 | 52.9° | 85.0° |
| C11 | N3 | C10 | H7 | 180.0° | 180.0° |
| N3 | C11 | C12 | H8 | 173.9° | 35.0° |
| N3 | C11 | C12 | H9 | 68.1° | 155.0° |
| N3 | C11 | C13 | H13 | 179.4° | 180.0° |
| C11 | C12 | N4 | H8 | 121.0° | 120.0° |
| C11 | C12 | N4 | H9 | 121.0° | 120.0° |
| C11 | C12 | H8 | H9 | 116.9° | 120.0° |
| C11 | C12 | N4 | H10 | 180.0° | 180.0° |
| C11 | C12 | N4 | H11 | 60.0° | 56.1° |
| C12 | C11 | C13 | H13 | 1.5° | 0.0° |
| N4 | C12 | H8 | H9 | 116.9° | 120.0° |
| C12 | N4 | H10 | H11 | 120.0° | 123.9° |
| H1 | C4 | C5 | H5 | 0.3° | 0.3° |
| H6 | C9 | C10 | H7 | 0.2° | 0.0° |
| H8 | C12 | N4 | H10 | 59.0° | 60.0° |
| H8 | C12 | N4 | H11 | 179.0° | 176.1° |
| H9 | C12 | N4 | H10 | 59.0° | 60.0° |
| H9 | C12 | N4 | H11 | 61.0° | 63.9° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
