QYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.48Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | S12 | sing | 1.82Å | 1.82Å | |
| C8 | N9 | sing | 1.46Å | 1.46Å | |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| N9 | C13 | sing | 1.35Å | 1.39Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C11 | S12 | sing | 1.82Å | 1.83Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N15 | sing | 1.35Å | 1.38Å | |
| N15 | C16 | sing | 1.40Å | 1.40Å | |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N22 | sing | 1.48Å | 1.45Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N22 | O23 | sing | 1.22Å | 1.24Å | |
| N22 | O24 | doub | 1.22Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | H1 | 119.6° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | C6 | C5 | 117.8° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | H6 | 121.1° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | C7 | 118.4° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C5 | C4 | C7 | 122.7° | 120.0° |
| C4 | C5 | C6 | 122.3° | 119.9° |
| C4 | C5 | H5 | 118.9° | 120.0° |
| C4 | C7 | C8 | 111.4° | 109.6° |
| C4 | C7 | S12 | 110.9° | 109.6° |
| C4 | C7 | H7 | 109.5° | 109.6° |
| C5 | C6 | H6 | 121.1° | 120.0° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C8 | C7 | S12 | 109.6° | 108.8° |
| C7 | C8 | N9 | 114.4° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.6° |
| C7 | C8 | H81C | 108.3° | 109.4° |
| C7 | C8 | H82C | 108.2° | 109.5° |
| C7 | S12 | C11 | 104.6° | 102.3° |
| S12 | C7 | H7 | 105.9° | 109.7° |
| C8 | N9 | C10 | 117.6° | 120.7° |
| C8 | N9 | C13 | 118.4° | 119.6° |
| N9 | C8 | H81C | 108.2° | 109.5° |
| N9 | C8 | H82C | 108.2° | 109.5° |
| C10 | N9 | C13 | 121.3° | 119.7° |
| N9 | C10 | C11 | 114.2° | 109.5° |
| N9 | C10 | H101 | 108.3° | 109.5° |
| N9 | C10 | H102 | 108.2° | 109.5° |
| N9 | C13 | O14 | 119.8° | 120.0° |
| N9 | C13 | N15 | 116.6° | 120.0° |
| C10 | C11 | S12 | 107.5° | 108.8° |
| C11 | C10 | H101 | 108.2° | 109.5° |
| C11 | C10 | H102 | 108.3° | 109.5° |
| C10 | C11 | H111 | 110.0° | 109.6° |
| C10 | C11 | H112 | 110.0° | 109.6° |
| S12 | C11 | H111 | 109.9° | 109.6° |
| S12 | C11 | H112 | 110.0° | 109.5° |
| O14 | C13 | N15 | 123.6° | 120.0° |
| C13 | N15 | C16 | 120.5° | 120.0° |
| C13 | N15 | H15 | 119.8° | 120.0° |
| N15 | C16 | C17 | 118.3° | 120.0° |
| N15 | C16 | C21 | 119.1° | 120.1° |
| C16 | N15 | H15 | 119.7° | 120.0° |
| C17 | C16 | C21 | 122.5° | 119.9° |
| C16 | C17 | C18 | 119.2° | 119.9° |
| C16 | C17 | H17 | 120.4° | 120.1° |
| C16 | C21 | C20 | 119.1° | 119.9° |
| C16 | C21 | H21 | 120.5° | 120.1° |
| C17 | C18 | C19 | 117.9° | 120.1° |
| C18 | C17 | H17 | 120.4° | 120.1° |
| C17 | C18 | H18 | 121.1° | 120.0° |
| C18 | C19 | C20 | 123.4° | 120.1° |
| C18 | C19 | N22 | 118.4° | 120.0° |
| C19 | C18 | H18 | 121.0° | 120.0° |
| C20 | C19 | N22 | 118.2° | 119.9° |
| C19 | C20 | C21 | 117.9° | 120.1° |
| C19 | C20 | H20 | 121.0° | 119.9° |
| C19 | N22 | O23 | 115.5° | 120.0° |
| C19 | N22 | O24 | 117.2° | 120.0° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C21 | C20 | H20 | 121.0° | 120.0° |
| O23 | N22 | O24 | 127.1° | 120.0° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C3 | C4 | C5 | C7 | 178.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C7 | C8 | 130.5° | 120.0° |
| C3 | C4 | C7 | S12 | 107.0° | 120.7° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| C3 | C4 | C7 | H7 | 9.5° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C7 | C8 | 50.6° | 59.9° |
| C5 | C4 | C7 | S12 | 71.9° | 59.3° |
| C4 | C5 | C6 | H6 | 179.3° | 179.9° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C5 | C4 | C7 | H7 | 171.5° | 179.7° |
| C7 | C4 | C5 | C6 | 179.8° | 179.9° |
| C4 | C7 | C8 | S12 | 123.2° | 119.8° |
| C4 | C7 | C8 | H7 | 121.1° | 120.3° |
| C4 | C7 | S12 | H7 | 118.8° | 120.3° |
| C4 | C7 | C8 | N9 | 176.1° | 177.4° |
| C4 | C7 | S12 | C11 | 170.2° | 174.3° |
| C7 | C4 | C3 | H3 | 0.3° | 0.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C7 | C8 | H81C | 63.2° | 62.6° |
| C4 | C7 | C8 | H82C | 55.3° | 57.4° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C8 | C7 | S12 | H7 | 117.8° | 119.9° |
| C7 | C8 | N9 | H81C | 120.8° | 119.9° |
| C7 | C8 | N9 | H82C | 120.7° | 120.0° |
| C7 | C8 | N9 | C10 | 1.0° | 65.1° |
| C7 | C8 | N9 | C13 | 160.9° | 114.9° |
| C8 | C7 | S12 | C11 | 46.8° | 54.5° |
| C7 | C8 | H81C | H82C | 117.7° | 120.0° |
| S12 | C7 | C8 | N9 | 52.9° | 57.7° |
| C7 | S12 | C11 | C10 | 5.3° | 54.5° |
| S12 | C7 | C8 | H81C | 173.6° | 177.7° |
| S12 | C7 | C8 | H82C | 67.8° | 62.4° |
| C7 | S12 | C11 | H111 | 125.0° | 65.3° |
| C7 | S12 | C11 | H112 | 114.4° | 174.4° |
| C8 | N9 | C10 | C13 | 161.3° | 180.0° |
| C8 | N9 | C10 | C11 | 63.0° | 65.1° |
| C8 | N9 | C13 | O14 | 26.0° | 174.7° |
| C8 | N9 | C13 | N15 | 151.7° | 5.4° |
| N9 | C8 | C7 | H7 | 62.8° | 62.2° |
| N9 | C8 | H81C | H82C | 117.8° | 120.1° |
| C8 | N9 | C10 | H101 | 57.7° | 174.9° |
| C8 | N9 | C10 | H102 | 176.3° | 54.9° |
| N9 | C10 | C11 | H101 | 120.7° | 120.0° |
| N9 | C10 | C11 | H102 | 120.7° | 120.1° |
| N9 | C10 | C11 | S12 | 58.7° | 57.7° |
| C10 | N9 | C13 | O14 | 135.1° | 5.3° |
| C10 | N9 | C13 | N15 | 47.1° | 174.7° |
| C10 | N9 | C8 | H81C | 121.8° | 174.9° |
| C10 | N9 | C8 | H82C | 119.7° | 54.9° |
| N9 | C10 | H101 | H102 | 117.8° | 120.0° |
| N9 | C10 | C11 | H111 | 178.3° | 62.1° |
| N9 | C10 | C11 | H112 | 61.1° | 177.4° |
| C13 | N9 | C10 | C11 | 135.7° | 114.9° |
| N9 | C13 | O14 | N15 | 177.6° | 180.0° |
| N9 | C13 | N15 | C16 | 170.1° | 174.6° |
| C13 | N9 | C8 | H81C | 40.1° | 5.1° |
| C13 | N9 | C8 | H82C | 78.4° | 125.1° |
| C13 | N9 | C10 | H101 | 103.6° | 5.1° |
| C13 | N9 | C10 | H102 | 15.0° | 125.1° |
| N9 | C13 | N15 | H15 | 9.9° | 5.3° |
| C10 | C11 | S12 | H111 | 119.7° | 119.9° |
| C10 | C11 | S12 | H112 | 119.7° | 119.8° |
| C11 | C10 | H101 | H102 | 117.8° | 120.0° |
| C10 | C11 | H111 | H112 | 120.9° | 120.4° |
| C11 | S12 | C7 | H7 | 71.0° | 65.4° |
| S12 | C11 | C10 | H101 | 62.1° | 177.7° |
| S12 | C11 | C10 | H102 | 179.3° | 62.4° |
| S12 | C11 | H111 | H112 | 120.9° | 120.2° |
| O14 | C13 | N15 | C16 | 12.2° | 5.3° |
| O14 | C13 | N15 | H15 | 167.8° | 174.8° |
| C13 | N15 | C16 | H15 | 180.0° | 179.9° |
| C13 | N15 | C16 | C17 | 130.0° | 146.7° |
| C13 | N15 | C16 | C21 | 53.2° | 33.0° |
| N15 | C16 | C17 | C21 | 176.6° | 179.7° |
| N15 | C16 | C17 | C18 | 178.1° | 180.0° |
| N15 | C16 | C21 | C20 | 178.8° | 179.8° |
| N15 | C16 | C17 | H17 | 1.9° | 0.1° |
| N15 | C16 | C21 | H21 | 1.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | C21 | C20 | 2.2° | 0.5° |
| C17 | C16 | N15 | H15 | 50.0° | 33.4° |
| C17 | C16 | C21 | H21 | 177.8° | 179.7° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C21 | C16 | C17 | C18 | 1.5° | 0.3° |
| C16 | C21 | C20 | C19 | 0.9° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | N15 | H15 | 126.8° | 146.9° |
| C21 | C16 | C17 | H17 | 178.5° | 179.8° |
| C16 | C21 | C20 | H20 | 179.2° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.0° | 0.1° |
| C17 | C18 | C19 | N22 | 179.4° | 180.0° |
| C18 | C19 | C20 | N22 | 178.6° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 0.3° |
| C18 | C19 | N22 | O23 | 1.4° | 0.0° |
| C18 | C19 | N22 | O24 | 177.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.4° | 180.0° |
| C18 | C19 | C20 | H20 | 178.7° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C20 | C19 | N22 | O23 | 177.3° | 179.9° |
| C20 | C19 | N22 | O24 | 0.8° | 0.0° |
| C19 | C20 | C21 | H21 | 179.2° | 179.7° |
| C20 | C19 | C18 | H18 | 178.0° | 180.0° |
| N22 | C19 | C20 | C21 | 179.9° | 179.7° |
| C19 | N22 | O23 | O24 | 176.0° | 179.9° |
| N22 | C19 | C18 | H18 | 0.6° | 0.0° |
| N22 | C19 | C20 | H20 | 0.1° | 0.1° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H6 | C6 | C5 | H5 | 0.7° | 0.1° |
| H7 | C7 | C8 | H81C | 57.9° | 57.7° |
| H7 | C7 | C8 | H82C | 176.5° | 177.7° |
| H101 | C10 | C11 | H111 | 57.6° | 57.9° |
| H101 | C10 | C11 | H112 | 178.2° | 62.6° |
| H102 | C10 | C11 | H111 | 61.0° | 177.8° |
| H102 | C10 | C11 | H112 | 59.6° | 57.4° |
| H17 | C17 | C18 | H18 | 0.6° | 0.1° |
| H21 | C21 | C20 | H20 | 0.8° | 0.0° |
