A1DB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C3 | sing | 1.54Å | 1.48Å | |
| C14 | N15 | sing | 1.47Å | 1.40Å | |
| C14 | O13 | sing | 1.43Å | 1.57Å | |
| C16 | C17 | doub | 1.36Å | 1.22Å | Aromatic |
| C16 | N15 | sing | 1.36Å | 1.28Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.54Å | |
| C17 | C20 | sing | 1.47Å | 1.54Å | Aromatic |
| C18 | N19 | trip | 1.14Å | 1.13Å | |
| C2 | C3 | sing | 1.55Å | 1.41Å | |
| C2 | C5 | sing | 1.55Å | 1.44Å | |
| C2 | O1 | sing | 1.43Å | 1.46Å | |
| C20 | C21 | doub | 1.40Å | 1.69Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.48Å | Aromatic |
| C21 | N15 | sing | 1.37Å | 1.45Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.41Å | Aromatic |
| C23 | N22 | doub | 1.32Å | 1.44Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.44Å | Aromatic |
| C25 | N24 | doub | 1.33Å | 1.43Å | Aromatic |
| C25 | N26 | sing | 1.38Å | 1.44Å | |
| C3 | O4 | sing | 1.43Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.44Å | |
| C5 | O13 | sing | 1.44Å | 1.56Å | |
| C6 | S7 | sing | 1.81Å | 1.82Å | |
| C8 | N12 | sing | 1.34Å | 1.44Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.40Å | Aromatic |
| C8 | S7 | sing | 1.76Å | 1.83Å | |
| N10 | N9 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N26 | H26B | sing | 0.97Å | 1.00Å | |
| N26 | H26A | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C11 | N12 | 113.2° | 108.2° |
| C11 | N10 | N9 | 106.7° | 106.5° |
| N10 | C11 | H11 | 123.4° | 125.9° |
| C11 | N10 | H10 | 126.7° | 126.7° |
| C11 | N12 | C8 | 105.2° | 109.8° |
| N12 | C11 | H11 | 123.4° | 125.9° |
| C3 | C14 | N15 | 116.1° | 109.8° |
| C3 | C14 | O13 | 106.3° | 107.6° |
| C14 | C3 | C2 | 108.0° | 102.2° |
| C14 | C3 | O4 | 114.1° | 110.8° |
| C3 | C14 | H14 | 108.8° | 109.8° |
| C14 | C3 | H3 | 110.2° | 110.9° |
| N15 | C14 | O13 | 107.7° | 109.8° |
| C14 | N15 | C16 | 130.7° | 124.7° |
| C14 | N15 | C21 | 119.4° | 124.7° |
| N15 | C14 | H14 | 109.9° | 109.8° |
| C14 | O13 | C5 | 93.2° | 110.0° |
| O13 | C14 | H14 | 107.7° | 110.0° |
| C17 | C16 | N15 | 120.5° | 109.6° |
| C16 | C17 | C18 | 128.6° | 126.9° |
| C16 | C17 | C20 | 110.9° | 106.3° |
| C17 | C16 | H16 | 119.7° | 125.2° |
| C16 | N15 | C21 | 109.9° | 110.5° |
| N15 | C16 | H16 | 119.7° | 125.2° |
| C18 | C17 | C20 | 120.5° | 126.8° |
| C17 | C18 | N19 | 179.2° | 180.0° |
| C17 | C20 | C21 | 96.7° | 106.0° |
| C17 | C20 | C25 | 149.5° | 135.2° |
| C3 | C2 | C5 | 102.7° | 101.0° |
| C3 | C2 | O1 | 107.5° | 111.1° |
| C2 | C3 | O4 | 103.1° | 110.9° |
| C3 | C2 | H2 | 111.8° | 111.1° |
| C2 | C3 | H3 | 111.3° | 110.8° |
| C5 | C2 | O1 | 112.2° | 111.1° |
| C2 | C5 | C6 | 119.4° | 110.3° |
| C2 | C5 | O13 | 103.9° | 105.1° |
| C2 | C5 | H5 | 108.9° | 110.4° |
| C5 | C2 | H2 | 111.3° | 111.1° |
| O1 | C2 | H2 | 111.0° | 111.0° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C21 | C20 | C25 | 113.7° | 118.8° |
| C20 | C21 | N15 | 101.9° | 107.5° |
| C20 | C21 | N22 | 125.5° | 118.5° |
| C20 | C25 | N24 | 116.0° | 118.3° |
| C20 | C25 | N26 | 122.5° | 120.8° |
| N15 | C21 | N22 | 132.6° | 134.0° |
| C21 | N22 | C23 | 111.4° | 120.7° |
| N22 | C23 | N24 | 123.4° | 122.6° |
| N22 | C23 | H23 | 118.3° | 118.7° |
| C23 | N24 | C25 | 126.3° | 121.0° |
| N24 | C23 | H23 | 118.3° | 118.7° |
| N24 | C25 | N26 | 121.3° | 120.8° |
| C25 | N26 | H26B | 109.5° | 120.0° |
| C25 | N26 | H26A | 109.5° | 120.0° |
| C3 | O4 | H4 | 109.5° | 114.0° |
| O4 | C3 | H3 | 110.0° | 110.9° |
| C6 | C5 | O13 | 107.5° | 110.3° |
| C5 | C6 | S7 | 99.2° | 109.5° |
| C6 | C5 | H5 | 109.0° | 110.3° |
| C5 | C6 | H6A | 112.0° | 109.5° |
| C5 | C6 | H6B | 112.0° | 109.5° |
| O13 | C5 | H5 | 107.4° | 110.3° |
| C6 | S7 | C8 | 101.8° | 103.0° |
| S7 | C6 | H6A | 112.0° | 109.5° |
| S7 | C6 | H6B | 112.0° | 109.5° |
| N12 | C8 | N9 | 106.1° | 108.7° |
| N12 | C8 | S7 | 125.5° | 125.6° |
| N9 | C8 | S7 | 128.3° | 125.6° |
| C8 | N9 | N10 | 108.8° | 106.8° |
| N9 | N10 | H10 | 126.7° | 126.8° |
| H6A | C6 | H6B | 109.4° | 109.5° |
| H26B | N26 | H26A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C11 | N12 | H11 | 180.0° | 179.7° |
| N10 | C11 | N12 | C8 | 1.6° | 0.0° |
| C11 | N10 | N9 | C8 | 0.4° | 0.1° |
| C11 | N10 | N9 | H10 | 180.0° | 179.9° |
| C11 | N12 | C8 | N9 | 1.8° | 0.0° |
| C11 | N12 | C8 | S7 | 178.8° | 180.0° |
| N12 | C11 | N10 | N9 | 0.8° | 0.1° |
| N12 | C11 | N10 | H10 | 179.2° | 180.0° |
| C3 | C14 | N15 | O13 | 119.0° | 118.1° |
| C3 | C14 | N15 | H14 | 123.9° | 120.8° |
| C3 | C14 | O13 | H14 | 116.4° | 119.5° |
| C3 | C14 | N15 | C16 | 79.9° | 95.0° |
| C14 | C3 | C2 | O4 | 121.1° | 118.2° |
| C14 | C3 | C2 | H3 | 121.0° | 118.2° |
| C14 | C3 | C2 | C5 | 26.5° | 34.2° |
| C14 | C3 | C2 | O1 | 145.0° | 152.1° |
| C3 | C14 | N15 | C21 | 101.9° | 85.1° |
| C14 | C3 | O4 | H3 | 124.4° | 123.6° |
| C3 | C14 | O13 | C5 | 31.1° | 1.7° |
| C14 | C3 | C2 | H2 | 93.0° | 83.8° |
| C14 | C3 | O4 | H4 | 180.0° | 174.3° |
| N15 | C14 | O13 | H14 | 118.5° | 121.0° |
| C14 | N15 | C16 | C17 | 179.2° | 180.0° |
| C14 | N15 | C16 | C21 | 178.4° | 180.0° |
| N15 | C14 | C3 | C2 | 114.6° | 140.9° |
| C14 | N15 | C21 | C20 | 179.0° | 180.0° |
| C14 | N15 | C21 | N22 | 0.2° | 0.0° |
| N15 | C14 | C3 | O4 | 131.4° | 100.9° |
| N15 | C14 | O13 | C5 | 94.0° | 117.8° |
| C14 | N15 | C16 | H16 | 0.8° | 0.2° |
| N15 | C14 | C3 | H3 | 7.1° | 22.7° |
| O13 | C14 | N15 | C16 | 39.1° | 23.1° |
| O13 | C14 | C3 | C2 | 5.1° | 21.4° |
| C14 | O13 | C5 | C2 | 48.1° | 24.4° |
| O13 | C14 | N15 | C21 | 139.2° | 156.8° |
| O13 | C14 | C3 | O4 | 108.8° | 139.6° |
| C14 | O13 | C5 | C6 | 175.6° | 143.3° |
| C14 | O13 | C5 | H5 | 67.3° | 94.6° |
| O13 | C14 | C3 | H3 | 126.9° | 96.8° |
| C17 | C16 | N15 | H16 | 180.0° | 179.8° |
| C16 | C17 | C18 | C20 | 179.2° | 180.0° |
| C16 | C17 | C18 | N19 | 159.4° | 31.2° |
| C16 | C17 | C20 | C21 | 0.5° | 0.0° |
| C16 | C17 | C20 | C25 | 177.6° | 180.0° |
| C17 | C16 | N15 | C21 | 2.5° | 0.0° |
| N15 | C16 | C17 | C18 | 178.1° | 180.0° |
| N15 | C16 | C17 | C20 | 1.1° | 0.0° |
| C16 | N15 | C21 | C20 | 2.4° | 0.0° |
| C16 | N15 | C21 | N22 | 178.4° | 180.0° |
| C16 | N15 | C14 | H14 | 156.2° | 144.2° |
| C18 | C17 | C20 | C21 | 179.8° | 180.0° |
| C18 | C17 | C20 | C25 | 3.1° | 0.0° |
| C18 | C17 | C16 | H16 | 1.9° | 0.2° |
| C20 | C17 | C18 | N19 | 21.5° | 148.8° |
| C17 | C20 | C21 | C25 | 178.4° | 180.0° |
| C17 | C20 | C21 | N15 | 1.6° | 0.0° |
| C17 | C20 | C21 | N22 | 179.1° | 180.0° |
| C17 | C20 | C25 | N24 | 176.4° | 180.0° |
| C17 | C20 | C25 | N26 | 1.9° | 0.1° |
| C20 | C17 | C16 | H16 | 178.9° | 179.8° |
| C3 | C2 | C5 | O1 | 115.2° | 117.9° |
| C3 | C2 | C5 | H2 | 119.8° | 117.9° |
| C3 | C2 | O1 | H2 | 122.6° | 124.2° |
| C2 | C3 | O4 | H3 | 118.8° | 123.6° |
| C3 | C2 | C5 | C6 | 168.5° | 155.3° |
| C3 | C2 | C5 | O13 | 48.8° | 36.5° |
| C3 | C2 | C5 | H5 | 65.4° | 82.5° |
| C2 | C3 | O4 | H4 | 63.2° | 61.5° |
| C2 | C3 | C14 | H14 | 120.9° | 98.3° |
| C3 | C2 | O1 | H1 | 180.0° | 61.5° |
| C5 | C2 | O1 | H2 | 125.2° | 124.2° |
| C5 | C2 | C3 | O4 | 147.6° | 152.3° |
| C2 | C5 | C6 | O13 | 117.8° | 115.7° |
| C2 | C5 | C6 | H5 | 126.0° | 122.2° |
| C2 | C5 | O13 | H5 | 115.3° | 119.0° |
| C2 | C5 | C6 | S7 | 141.3° | 177.1° |
| C2 | C5 | C6 | H6A | 100.3° | 57.1° |
| C2 | C5 | C6 | H6B | 23.0° | 62.8° |
| C5 | C2 | C3 | H3 | 94.5° | 84.1° |
| C5 | C2 | O1 | H1 | 67.8° | 173.0° |
| O1 | C2 | C3 | O4 | 93.9° | 89.8° |
| O1 | C2 | C5 | C6 | 76.3° | 86.7° |
| O1 | C2 | C5 | O13 | 164.0° | 154.4° |
| O1 | C2 | C5 | H5 | 49.8° | 35.4° |
| O1 | C2 | C3 | H3 | 24.0° | 33.9° |
| C20 | C21 | N15 | N22 | 179.2° | 180.0° |
| C20 | C21 | N22 | C23 | 13.3° | 0.0° |
| C21 | C20 | C25 | N24 | 6.8° | 0.0° |
| C21 | C20 | C25 | N26 | 178.7° | 180.0° |
| C25 | C20 | C21 | N15 | 180.0° | 180.0° |
| C25 | C20 | C21 | N22 | 0.7° | 0.0° |
| C20 | C25 | N24 | C23 | 1.7° | 0.0° |
| C20 | C25 | N24 | N26 | 174.6° | 179.9° |
| C20 | C25 | N26 | H26B | 174.2° | 0.1° |
| C20 | C25 | N26 | H26A | 65.8° | 180.0° |
| N15 | C21 | N22 | C23 | 165.7° | 180.0° |
| C21 | N15 | C14 | H14 | 22.1° | 35.8° |
| C21 | N15 | C16 | H16 | 177.6° | 179.8° |
| C21 | N22 | C23 | N24 | 22.6° | 0.0° |
| C21 | N22 | C23 | H23 | 157.4° | 180.0° |
| N22 | C23 | N24 | H23 | 180.0° | 180.0° |
| N22 | C23 | N24 | C25 | 18.7° | 0.0° |
| C23 | N24 | C25 | N26 | 172.9° | 180.0° |
| C25 | N24 | C23 | H23 | 161.3° | 180.0° |
| N24 | C25 | N26 | H26B | 0.0° | 180.0° |
| N24 | C25 | N26 | H26A | 120.0° | 0.1° |
| C25 | N26 | H26B | H26A | 120.0° | 179.9° |
| O4 | C3 | C2 | H2 | 28.1° | 34.4° |
| O4 | C3 | C14 | H14 | 6.9° | 19.9° |
| C6 | C5 | O13 | H5 | 117.2° | 122.1° |
| C5 | C6 | S7 | H6A | 118.3° | 120.0° |
| C5 | C6 | S7 | H6B | 118.3° | 120.0° |
| C5 | C6 | S7 | C8 | 103.9° | 180.0° |
| C5 | C6 | H6A | H6B | 124.8° | 120.0° |
| C6 | C5 | C2 | H2 | 48.7° | 37.4° |
| O13 | C5 | C6 | S7 | 100.8° | 61.4° |
| O13 | C5 | C6 | H6A | 17.5° | 58.6° |
| O13 | C5 | C6 | H6B | 140.9° | 178.5° |
| O13 | C5 | C2 | H2 | 71.0° | 81.5° |
| C5 | O13 | C14 | H14 | 147.5° | 121.2° |
| C6 | S7 | C8 | N12 | 57.5° | 179.9° |
| C6 | S7 | C8 | N9 | 119.0° | 0.0° |
| S7 | C6 | C5 | H5 | 15.3° | 60.7° |
| S7 | C6 | H6A | H6B | 124.8° | 120.0° |
| N12 | C8 | N9 | S7 | 177.0° | 180.0° |
| N12 | C8 | N9 | N10 | 1.4° | 0.1° |
| C8 | N12 | C11 | H11 | 178.4° | 179.7° |
| C8 | N9 | N10 | H10 | 179.6° | 180.0° |
| S7 | C8 | N9 | N10 | 178.3° | 180.0° |
| C8 | S7 | C6 | H6A | 137.8° | 60.0° |
| C8 | S7 | C6 | H6B | 14.4° | 60.0° |
| N9 | N10 | C11 | H11 | 179.2° | 179.7° |
| H5 | C5 | C6 | H6A | 133.6° | 179.3° |
| H5 | C5 | C6 | H6B | 103.0° | 59.4° |
| H5 | C5 | C2 | H2 | 174.8° | 159.5° |
| H2 | C2 | C3 | H3 | 146.0° | 158.0° |
| H2 | C2 | O1 | H1 | 57.4° | 62.8° |
| H4 | O4 | C3 | H3 | 55.6° | 62.1° |
| H11 | C11 | N10 | H10 | 0.8° | 0.4° |
| H14 | C14 | C3 | H3 | 117.4° | 143.6° |
