A1D5L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.31Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | O1 | sing | 1.36Å | 1.34Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.36Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C9 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.77Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| N4 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.49Å | |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.48Å | 1.46Å | |
| N5 | C18 | doub | 1.31Å | 1.29Å | Aromatic |
| N5 | N6 | sing | 1.29Å | 1.41Å | Aromatic |
| C18 | O4 | sing | 1.35Å | 1.37Å | Aromatic |
| O4 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
| N6 | C19 | doub | 1.30Å | 1.26Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N2 | 117.5° | 119.9° |
| C1 | C2 | C3 | 122.5° | 119.9° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| N2 | C2 | C3 | 119.9° | 120.2° |
| C2 | N2 | C5 | 118.0° | 120.1° |
| C2 | C3 | N1 | 121.9° | 120.2° |
| C2 | C3 | H11 | 119.1° | 119.8° |
| N2 | C5 | O1 | 120.2° | 120.2° |
| N2 | C5 | C4 | 122.0° | 119.8° |
| C3 | N1 | C4 | 117.8° | 120.0° |
| N1 | C3 | H11 | 119.0° | 119.9° |
| C6 | O1 | C5 | 116.8° | 117.0° |
| O1 | C6 | H12 | 109.5° | 109.4° |
| O1 | C6 | H13 | 109.5° | 109.4° |
| O1 | C6 | H14 | 109.5° | 109.4° |
| O1 | C5 | C4 | 117.8° | 120.1° |
| C5 | C4 | N1 | 120.4° | 119.7° |
| C5 | C4 | N3 | 120.5° | 120.1° |
| N1 | C4 | N3 | 119.1° | 120.1° |
| C4 | N3 | S1 | 125.6° | 120.0° |
| C4 | N3 | H16 | 105.3° | 120.0° |
| N3 | S1 | O2 | 106.4° | 106.4° |
| N3 | S1 | C7 | 108.6° | 107.2° |
| N3 | S1 | O3 | 106.0° | 106.4° |
| S1 | N3 | H16 | 105.3° | 120.0° |
| C11 | C10 | C9 | 118.6° | 119.4° |
| C10 | C11 | C7 | 119.5° | 118.5° |
| C10 | C11 | H1 | 120.3° | 120.7° |
| C11 | C10 | H8 | 120.7° | 120.3° |
| C10 | C9 | N4 | 123.6° | 120.9° |
| C9 | C10 | H8 | 120.7° | 120.3° |
| C10 | C9 | H15 | 118.2° | 119.5° |
| C11 | C7 | S1 | 120.3° | 120.5° |
| C11 | C7 | C8 | 118.5° | 119.1° |
| C7 | C11 | H1 | 120.3° | 120.8° |
| O2 | S1 | C7 | 108.2° | 106.4° |
| O2 | S1 | O3 | 119.3° | 123.1° |
| C9 | N4 | C8 | 118.1° | 121.6° |
| N4 | C9 | H15 | 118.2° | 119.6° |
| S1 | C7 | C8 | 121.3° | 120.5° |
| C7 | S1 | O3 | 107.9° | 106.4° |
| C7 | C8 | N4 | 121.8° | 120.6° |
| C7 | C8 | C12 | 122.9° | 119.7° |
| N4 | C8 | C12 | 115.3° | 119.7° |
| C8 | C12 | C17 | 121.1° | 120.0° |
| C8 | C12 | C13 | 120.8° | 120.0° |
| C12 | C17 | C16 | 121.3° | 120.0° |
| C17 | C12 | C13 | 118.1° | 120.0° |
| C12 | C17 | H3 | 119.4° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H2 | 120.0° | 120.0° |
| C16 | C17 | H3 | 119.4° | 120.0° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| C12 | C13 | H9 | 119.5° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C16 | C15 | C18 | 120.3° | 120.0° |
| C15 | C16 | H2 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H4 | 119.9° | 120.0° |
| C14 | C13 | H9 | 119.4° | 120.0° |
| C14 | C15 | C18 | 120.4° | 120.0° |
| C15 | C14 | H4 | 120.0° | 120.0° |
| C15 | C18 | N5 | 130.0° | 126.4° |
| C15 | C18 | O4 | 120.2° | 126.3° |
| C18 | N5 | N6 | 106.5° | 109.2° |
| N5 | C18 | O4 | 109.8° | 107.3° |
| N5 | N6 | C19 | 107.7° | 109.6° |
| C18 | O4 | C19 | 105.5° | 106.3° |
| O4 | C19 | N6 | 110.5° | 107.6° |
| O4 | C19 | H10 | 124.8° | 126.2° |
| N6 | C19 | H10 | 124.7° | 126.2° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H12 | C6 | H14 | 109.4° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N2 | C3 | 179.9° | 179.7° |
| C1 | C2 | N2 | C5 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 179.7° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H7 | 120.0° | 120.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 0.4° | 0.0° |
| N2 | C2 | C3 | N1 | 0.4° | 0.3° |
| C2 | N2 | C5 | O1 | 180.0° | 179.9° |
| C2 | N2 | C5 | C4 | 0.4° | 0.0° |
| N2 | C2 | C1 | H5 | 0.0° | 95.1° |
| N2 | C2 | C1 | H6 | 120.0° | 145.0° |
| N2 | C2 | C1 | H7 | 120.0° | 25.0° |
| N2 | C2 | C3 | H11 | 179.5° | 179.8° |
| C3 | C2 | N2 | C5 | 0.0° | 0.2° |
| C2 | C3 | N1 | H11 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 1.3° | 0.0° |
| C3 | C2 | C1 | H5 | 179.9° | 84.7° |
| C3 | C2 | C1 | H6 | 60.1° | 35.3° |
| C3 | C2 | C1 | H7 | 59.9° | 155.3° |
| N2 | C5 | O1 | C6 | 3.4° | 0.1° |
| N2 | C5 | O1 | C4 | 179.6° | 179.9° |
| N2 | C5 | C4 | N1 | 1.4° | 0.3° |
| N2 | C5 | C4 | N3 | 179.3° | 180.0° |
| C3 | N1 | C4 | C5 | 1.7° | 0.2° |
| C3 | N1 | C4 | N3 | 179.7° | 180.0° |
| C6 | O1 | C5 | C4 | 177.1° | 180.0° |
| O1 | C6 | H12 | H13 | 120.0° | 119.9° |
| O1 | C6 | H12 | H14 | 120.0° | 120.0° |
| O1 | C6 | H13 | H14 | 120.0° | 120.0° |
| O1 | C5 | C4 | N1 | 179.1° | 179.8° |
| O1 | C5 | C4 | N3 | 1.2° | 0.0° |
| C5 | O1 | C6 | H12 | 180.0° | 60.0° |
| C5 | O1 | C6 | H13 | 60.0° | 60.0° |
| C5 | O1 | C6 | H14 | 60.0° | 180.0° |
| C5 | C4 | N1 | N3 | 178.0° | 179.8° |
| C5 | C4 | N3 | S1 | 151.7° | 174.9° |
| C5 | C4 | N3 | H16 | 29.5° | 5.2° |
| N1 | C4 | N3 | S1 | 26.3° | 5.4° |
| C4 | N1 | C3 | H11 | 178.7° | 180.0° |
| N1 | C4 | N3 | H16 | 148.4° | 174.6° |
| C4 | N3 | S1 | H16 | 122.2° | 180.0° |
| C4 | N3 | S1 | O2 | 37.4° | 48.1° |
| C4 | N3 | S1 | C7 | 78.9° | 65.5° |
| C4 | N3 | S1 | O3 | 165.4° | 179.1° |
| N3 | S1 | C7 | C11 | 10.8° | 16.2° |
| N3 | S1 | O2 | C7 | 116.6° | 114.1° |
| N3 | S1 | O2 | O3 | 119.6° | 122.9° |
| N3 | S1 | C7 | O3 | 114.4° | 113.5° |
| N3 | S1 | C7 | C8 | 167.8° | 163.7° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C7 | H1 | 180.0° | 179.7° |
| C11 | C10 | C9 | N4 | 0.3° | 0.5° |
| C10 | C11 | C7 | S1 | 179.8° | 179.7° |
| C10 | C11 | C7 | C8 | 1.2° | 0.3° |
| C11 | C10 | C9 | H15 | 179.7° | 180.0° |
| C9 | C10 | C11 | C7 | 0.3° | 0.0° |
| C10 | C9 | N4 | H15 | 180.0° | 179.5° |
| C10 | C9 | N4 | C8 | 1.2° | 0.8° |
| C9 | C10 | C11 | H1 | 179.7° | 179.7° |
| C11 | C7 | S1 | O2 | 104.4° | 129.8° |
| C11 | C7 | S1 | C8 | 178.6° | 180.0° |
| C11 | C7 | S1 | O3 | 125.2° | 97.3° |
| C11 | C7 | C8 | N4 | 2.2° | 0.1° |
| C11 | C7 | C8 | C12 | 179.9° | 180.0° |
| C7 | C11 | C10 | H8 | 179.7° | 180.0° |
| O2 | S1 | C7 | O3 | 130.4° | 132.9° |
| O2 | S1 | C7 | C8 | 77.0° | 50.2° |
| O2 | S1 | N3 | H16 | 84.8° | 132.0° |
| C9 | N4 | C8 | C7 | 2.2° | 0.5° |
| C9 | N4 | C8 | C12 | 180.0° | 179.4° |
| N4 | C9 | C10 | H8 | 179.7° | 179.5° |
| S1 | C7 | C8 | N4 | 179.2° | 180.0° |
| S1 | C7 | C8 | C12 | 1.5° | 0.0° |
| S1 | C7 | C11 | H1 | 0.2° | 0.0° |
| C7 | S1 | N3 | H16 | 158.9° | 114.5° |
| C8 | C7 | S1 | O3 | 53.4° | 82.7° |
| C7 | C8 | N4 | C12 | 177.9° | 179.9° |
| C7 | C8 | C12 | C17 | 62.3° | 130.7° |
| C7 | C8 | C12 | C13 | 118.8° | 49.3° |
| C8 | C7 | C11 | H1 | 178.8° | 180.0° |
| O3 | S1 | N3 | H16 | 43.2° | 0.9° |
| N4 | C8 | C12 | C17 | 115.5° | 49.4° |
| N4 | C8 | C12 | C13 | 63.3° | 130.6° |
| C8 | N4 | C9 | H15 | 178.8° | 179.8° |
| C8 | C12 | C17 | C13 | 178.9° | 180.0° |
| C8 | C12 | C17 | C16 | 180.0° | 180.0° |
| C8 | C12 | C13 | C14 | 179.8° | 180.0° |
| C8 | C12 | C17 | H3 | 0.0° | 0.1° |
| C8 | C12 | C13 | H9 | 0.2° | 0.0° |
| C12 | C17 | C16 | H3 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 0.6° | 0.1° |
| C17 | C12 | C13 | C14 | 1.4° | 0.0° |
| C12 | C17 | C16 | H2 | 179.4° | 180.0° |
| C17 | C12 | C13 | H9 | 178.7° | 180.0° |
| C16 | C17 | C12 | C13 | 1.1° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C17 | C16 | C15 | C18 | 179.8° | 179.8° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C12 | C17 | H3 | 178.9° | 179.9° |
| C12 | C13 | C14 | H4 | 178.9° | 179.7° |
| C16 | C15 | C14 | C13 | 0.6° | 0.1° |
| C16 | C15 | C14 | C18 | 179.5° | 179.7° |
| C16 | C15 | C18 | N5 | 6.6° | 174.9° |
| C16 | C15 | C18 | O4 | 172.4° | 5.3° |
| C15 | C16 | C17 | H3 | 179.4° | 180.0° |
| C16 | C15 | C14 | H4 | 179.4° | 179.7° |
| C13 | C14 | C15 | H4 | 180.0° | 179.8° |
| C13 | C14 | C15 | C18 | 179.9° | 179.8° |
| C14 | C15 | C18 | N5 | 173.9° | 4.8° |
| C14 | C15 | C18 | O4 | 7.1° | 175.0° |
| C14 | C15 | C16 | H2 | 179.7° | 180.0° |
| C15 | C14 | C13 | H9 | 178.9° | 180.0° |
| C15 | C18 | N5 | O4 | 179.1° | 179.8° |
| C15 | C18 | N5 | N6 | 179.7° | 180.0° |
| C15 | C18 | O4 | C19 | 179.8° | 179.8° |
| C18 | C15 | C16 | H2 | 0.2° | 0.3° |
| C18 | C15 | C14 | H4 | 0.1° | 0.0° |
| N5 | C18 | O4 | C19 | 0.6° | 0.4° |
| C18 | N5 | N6 | C19 | 0.4° | 0.0° |
| N6 | N5 | C18 | O4 | 0.6° | 0.2° |
| N5 | N6 | C19 | O4 | 0.1° | 0.3° |
| N5 | N6 | C19 | H10 | 179.9° | 180.0° |
| C18 | O4 | C19 | N6 | 0.3° | 0.4° |
| C18 | O4 | C19 | H10 | 179.7° | 179.9° |
| O4 | C19 | N6 | H10 | 180.0° | 179.7° |
| H1 | C11 | C10 | H8 | 0.3° | 0.3° |
| H2 | C16 | C17 | H3 | 0.6° | 0.1° |
| H4 | C14 | C13 | H9 | 1.1° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C9 | H15 | 0.3° | 0.0° |
| H12 | C6 | H13 | H14 | 120.0° | 120.1° |
