X43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.35Å | |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.41Å | 1.38Å | |
| C4 | S13 | sing | 1.76Å | 1.73Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | O12 | doub | 1.22Å | 1.36Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.45Å | Aromatic |
| C8 | N17 | sing | 1.48Å | 1.34Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| S13 | C14 | sing | 1.71Å | 1.73Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.38Å | |
| N15 | C16 | sing | 1.40Å | 1.38Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C24 | sing | 1.39Å | 1.45Å | Aromatic |
| N17 | O18 | doub | 1.22Å | 1.33Å | |
| N17 | O19 | sing | 1.22Å | 1.21Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | S25 | sing | 1.76Å | 1.74Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| S25 | O26 | doub | 1.42Å | 1.64Å | |
| S25 | O27 | doub | 1.42Å | 1.51Å | |
| S25 | N28 | sing | 1.66Å | 1.56Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 112.4° | 117.4° |
| N1 | C2 | N3 | 119.9° | 123.2° |
| N1 | C2 | C4 | 114.2° | 113.6° |
| N1 | C14 | S13 | 114.0° | 110.8° |
| N1 | C14 | N15 | 118.7° | 124.6° |
| N3 | C2 | C4 | 125.9° | 123.2° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.5° | 120.1° |
| C2 | C4 | C5 | 126.3° | 126.2° |
| C2 | C4 | S13 | 110.3° | 107.7° |
| HN3 | N3 | HN3A | 109.5° | 119.9° |
| C5 | C4 | S13 | 123.3° | 126.2° |
| C4 | C5 | C6 | 123.9° | 120.0° |
| C4 | C5 | O12 | 120.3° | 120.0° |
| C4 | S13 | C14 | 89.1° | 90.6° |
| C6 | C5 | O12 | 115.8° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C5 | C6 | C11 | 120.2° | 120.2° |
| C7 | C6 | C11 | 119.1° | 119.7° |
| C6 | C7 | C8 | 121.2° | 119.8° |
| C6 | C7 | H7 | 119.4° | 120.1° |
| C6 | C11 | C10 | 120.7° | 119.9° |
| C6 | C11 | H11 | 119.7° | 120.1° |
| C8 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | C9 | 117.9° | 120.2° |
| C7 | C8 | N17 | 120.7° | 119.9° |
| C9 | C8 | N17 | 121.5° | 119.9° |
| C8 | C9 | C10 | 121.0° | 120.3° |
| C8 | C9 | H9 | 119.5° | 119.9° |
| C8 | N17 | O18 | 121.4° | 120.0° |
| C8 | N17 | O19 | 121.7° | 120.0° |
| C10 | C9 | H9 | 119.5° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.1° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| S13 | C14 | N15 | 127.3° | 124.5° |
| C14 | N15 | C16 | 127.3° | 120.0° |
| C14 | N15 | HN15 | 116.4° | 120.1° |
| C16 | N15 | HN15 | 116.4° | 120.0° |
| N15 | C16 | C20 | 117.5° | 120.1° |
| N15 | C16 | C24 | 124.4° | 120.1° |
| C20 | C16 | C24 | 118.0° | 119.8° |
| C16 | C20 | C21 | 120.4° | 119.9° |
| C16 | C20 | H20 | 119.8° | 120.1° |
| C16 | C24 | C23 | 121.3° | 119.9° |
| C16 | C24 | H24 | 119.4° | 120.0° |
| O18 | N17 | O19 | 116.9° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 120.2° | 120.2° |
| C21 | C22 | S25 | 119.3° | 119.9° |
| C23 | C22 | S25 | 120.5° | 119.9° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| C22 | S25 | O26 | 105.0° | 106.4° |
| C22 | S25 | O27 | 112.3° | 106.4° |
| C22 | S25 | N28 | 111.6° | 107.2° |
| C24 | C23 | H23 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.1° |
| O26 | S25 | O27 | 108.4° | 123.1° |
| O26 | S25 | N28 | 104.6° | 106.4° |
| O27 | S25 | N28 | 114.1° | 106.4° |
| S25 | N28 | HN28 | 109.5° | 120.0° |
| S25 | N28 | HN2A | 109.4° | 120.0° |
| HN28 | N28 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.2° | 179.9° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| N1 | C2 | C4 | C5 | 179.2° | 180.0° |
| N1 | C2 | C4 | S13 | 0.6° | 0.1° |
| C2 | N1 | C14 | S13 | 2.1° | 0.1° |
| C2 | N1 | C14 | N15 | 178.8° | 179.9° |
| C14 | N1 | C2 | N3 | 178.3° | 180.0° |
| C14 | N1 | C2 | C4 | 0.9° | 0.1° |
| N1 | C14 | S13 | C4 | 2.1° | 0.0° |
| N1 | C14 | S13 | N15 | 179.1° | 180.0° |
| N1 | C14 | N15 | C16 | 171.2° | 2.8° |
| N1 | C14 | N15 | HN15 | 8.8° | 177.2° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N3 | C2 | C4 | C5 | 0.0° | 0.1° |
| N3 | C2 | C4 | S13 | 179.8° | 180.0° |
| C4 | C2 | N3 | HN3 | 179.1° | 179.9° |
| C4 | C2 | N3 | HN3A | 60.8° | 0.1° |
| C2 | C4 | C5 | S13 | 179.8° | 179.9° |
| C2 | C4 | C5 | C6 | 179.3° | 172.4° |
| C2 | C4 | C5 | O12 | 0.0° | 7.6° |
| C2 | C4 | S13 | C14 | 1.5° | 0.0° |
| C4 | C5 | C6 | O12 | 179.3° | 180.0° |
| C4 | C5 | C6 | C7 | 127.2° | 153.1° |
| C4 | C5 | C6 | C11 | 52.8° | 26.6° |
| C5 | C4 | S13 | C14 | 178.4° | 180.0° |
| S13 | C4 | C5 | C6 | 0.5° | 7.7° |
| S13 | C4 | C5 | O12 | 179.8° | 172.3° |
| C4 | S13 | C14 | N15 | 178.9° | 180.0° |
| C5 | C6 | C7 | C11 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 179.7° | 179.9° |
| C5 | C6 | C7 | H7 | 0.2° | 0.0° |
| C5 | C6 | C11 | C10 | 179.8° | 179.7° |
| C5 | C6 | C11 | H11 | 0.2° | 0.1° |
| O12 | C5 | C6 | C7 | 53.5° | 26.9° |
| O12 | C5 | C6 | C11 | 126.5° | 153.4° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C6 | C7 | C8 | N17 | 179.7° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.6° |
| C7 | C6 | C11 | H11 | 179.8° | 179.8° |
| C11 | C6 | C7 | C8 | 0.3° | 0.2° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | C9 | 0.0° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | N17 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | N17 | O18 | 0.2° | 0.1° |
| C7 | C8 | N17 | O19 | 179.7° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | N17 | 0.2° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | N17 | O18 | 179.9° | 180.0° |
| C9 | C8 | N17 | O19 | 0.2° | 0.1° |
| N17 | C8 | C9 | C10 | 179.9° | 180.0° |
| N17 | C8 | C9 | H9 | 0.1° | 0.0° |
| C8 | N17 | O18 | O19 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| H9 | C9 | C10 | C11 | 179.9° | 179.8° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| S13 | C14 | N15 | C16 | 9.7° | 177.2° |
| S13 | C14 | N15 | HN15 | 170.2° | 2.8° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C20 | 178.5° | 149.0° |
| C14 | N15 | C16 | C24 | 2.2° | 31.3° |
| N15 | C16 | C20 | C24 | 176.6° | 179.8° |
| N15 | C16 | C20 | C21 | 176.1° | 180.0° |
| N15 | C16 | C20 | H20 | 4.0° | 0.1° |
| N15 | C16 | C24 | C23 | 176.3° | 179.7° |
| N15 | C16 | C24 | H24 | 3.7° | 0.0° |
| HN15 | N15 | C16 | C20 | 1.5° | 31.0° |
| HN15 | N15 | C16 | C24 | 177.8° | 148.8° |
| C16 | C20 | C21 | H20 | 180.0° | 179.9° |
| C16 | C20 | C21 | C22 | 0.1° | 0.1° |
| C16 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C16 | C24 | C23 | 0.0° | 0.6° |
| C20 | C16 | C24 | H24 | 180.0° | 179.8° |
| C24 | C16 | C20 | C21 | 0.5° | 0.2° |
| C24 | C16 | C20 | H20 | 179.5° | 179.7° |
| C16 | C24 | C23 | C22 | 0.8° | 0.6° |
| C16 | C24 | C23 | H24 | 180.0° | 179.7° |
| C16 | C24 | C23 | H23 | 179.2° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C20 | C21 | C22 | S25 | 178.4° | 179.9° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C23 | S25 | 179.1° | 180.0° |
| C21 | C22 | C23 | C24 | 1.2° | 0.3° |
| C21 | C22 | C23 | H23 | 178.8° | 180.0° |
| C21 | C22 | S25 | O26 | 69.7° | 156.4° |
| C21 | C22 | S25 | O27 | 47.9° | 23.5° |
| C21 | C22 | S25 | N28 | 177.6° | 90.0° |
| H21 | C21 | C22 | C23 | 179.3° | 180.0° |
| H21 | C21 | C22 | S25 | 1.7° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.1° | 179.7° |
| C23 | C22 | S25 | O26 | 109.4° | 23.5° |
| C23 | C22 | S25 | O27 | 133.0° | 156.5° |
| C23 | C22 | S25 | N28 | 3.4° | 90.0° |
| S25 | C22 | C23 | C24 | 177.9° | 179.7° |
| S25 | C22 | C23 | H23 | 2.1° | 0.0° |
| C22 | S25 | O26 | O27 | 120.3° | 123.0° |
| C22 | S25 | O26 | N28 | 117.6° | 114.1° |
| C22 | S25 | O27 | N28 | 128.3° | 114.1° |
| C22 | S25 | N28 | HN28 | 180.0° | 0.1° |
| C22 | S25 | N28 | HN2A | 60.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.9° | 0.0° |
| O26 | S25 | O27 | N28 | 116.1° | 122.9° |
| O26 | S25 | N28 | HN28 | 67.1° | 113.5° |
| O26 | S25 | N28 | HN2A | 53.0° | 66.4° |
| O27 | S25 | N28 | HN28 | 51.3° | 113.6° |
| O27 | S25 | N28 | HN2A | 171.3° | 66.5° |
| S25 | N28 | HN28 | HN2A | 120.0° | 179.9° |
