7QY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O14 | sing | 1.43Å | 1.44Å | |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C3 | sing | 1.53Å | 1.55Å | |
| C12 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O10 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | N16 | sing | 1.32Å | 1.34Å | |
| C9 | O10 | sing | 1.36Å | 1.41Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | S4 | sing | 1.82Å | 1.80Å | |
| N16 | C17 | sing | 1.33Å | 1.31Å | |
| C17 | S4 | sing | 1.77Å | 1.72Å | |
| C17 | O18 | doub | 1.21Å | 1.20Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O14 | C13 | 113.8° | 117.0° |
| O14 | C15 | H8 | 109.5° | 109.5° |
| O14 | C15 | H9 | 109.5° | 109.4° |
| O14 | C15 | H10 | 109.5° | 109.5° |
| O14 | C13 | C12 | 122.4° | 120.0° |
| O14 | C13 | C6 | 116.3° | 120.1° |
| C12 | C13 | C6 | 121.3° | 119.9° |
| C13 | C12 | C9 | 119.4° | 120.0° |
| C13 | C12 | H3 | 120.3° | 120.0° |
| C13 | C6 | C5 | 125.5° | 120.0° |
| C13 | C6 | C7 | 118.2° | 120.1° |
| O1 | C2 | C3 | 119.1° | 123.1° |
| O1 | C2 | N16 | 124.1° | 123.1° |
| C6 | C5 | C3 | 108.3° | 109.4° |
| C5 | C6 | C7 | 116.3° | 119.9° |
| C6 | C5 | H11 | 109.8° | 109.5° |
| C6 | C5 | H12 | 109.8° | 109.5° |
| C5 | C3 | C2 | 110.7° | 110.7° |
| C5 | C3 | S4 | 114.7° | 110.7° |
| C5 | C3 | H4 | 110.3° | 110.7° |
| C3 | C5 | H11 | 109.8° | 109.4° |
| C3 | C5 | H12 | 109.8° | 109.5° |
| C12 | C9 | O10 | 125.2° | 120.1° |
| C12 | C9 | C8 | 119.0° | 119.9° |
| C9 | C12 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C6 | C7 | H1 | 119.7° | 120.0° |
| C11 | O10 | C9 | 114.6° | 117.1° |
| O10 | C11 | H5 | 109.5° | 109.5° |
| O10 | C11 | H6 | 109.5° | 109.4° |
| O10 | C11 | H7 | 109.5° | 109.5° |
| C3 | C2 | N16 | 116.8° | 113.8° |
| C2 | C3 | S4 | 102.9° | 103.0° |
| C2 | C3 | H4 | 110.8° | 110.7° |
| C2 | N16 | C17 | 111.8° | 121.3° |
| C2 | N16 | H13 | 124.1° | 119.4° |
| O10 | C9 | C8 | 115.8° | 120.0° |
| C9 | C8 | C7 | 121.5° | 120.0° |
| C9 | C8 | H2 | 119.2° | 120.0° |
| C8 | C7 | H1 | 119.7° | 119.9° |
| C7 | C8 | H2 | 119.3° | 120.0° |
| C3 | S4 | C17 | 90.8° | 94.3° |
| S4 | C3 | H4 | 107.3° | 110.7° |
| N16 | C17 | S4 | 116.3° | 107.6° |
| N16 | C17 | O18 | 127.2° | 126.2° |
| C17 | N16 | H13 | 124.1° | 119.3° |
| S4 | C17 | O18 | 116.5° | 126.2° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C5 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O14 | C13 | C12 | 8.6° | 0.0° |
| C15 | O14 | C13 | C6 | 170.9° | 179.2° |
| O14 | C15 | H8 | H9 | 120.0° | 120.0° |
| O14 | C15 | H8 | H10 | 120.0° | 120.1° |
| O14 | C15 | H9 | H10 | 120.0° | 120.0° |
| O14 | C13 | C12 | C6 | 179.5° | 179.2° |
| O14 | C13 | C6 | C5 | 1.3° | 0.3° |
| O14 | C13 | C12 | C9 | 179.8° | 180.0° |
| O14 | C13 | C6 | C7 | 179.8° | 179.8° |
| O14 | C13 | C12 | H3 | 0.2° | 0.0° |
| C13 | O14 | C15 | H8 | 180.0° | 60.0° |
| C13 | O14 | C15 | H9 | 60.0° | 60.0° |
| C13 | O14 | C15 | H10 | 60.0° | 180.0° |
| C12 | C13 | C6 | C5 | 179.1° | 179.5° |
| C13 | C12 | C9 | H3 | 180.0° | 180.0° |
| C12 | C13 | C6 | C7 | 0.3° | 0.6° |
| C13 | C12 | C9 | O10 | 180.0° | 179.9° |
| C13 | C12 | C9 | C8 | 0.3° | 0.5° |
| C13 | C6 | C5 | C7 | 178.9° | 180.0° |
| C13 | C6 | C5 | C3 | 85.2° | 85.0° |
| C6 | C13 | C12 | C9 | 0.6° | 0.8° |
| C13 | C6 | C7 | C8 | 0.4° | 0.0° |
| C13 | C6 | C7 | H1 | 179.6° | 179.7° |
| C6 | C13 | C12 | H3 | 179.4° | 179.2° |
| C13 | C6 | C5 | H11 | 155.0° | 155.1° |
| C13 | C6 | C5 | H12 | 34.6° | 35.0° |
| O1 | C2 | C3 | C5 | 63.5° | 61.3° |
| O1 | C2 | C3 | N16 | 179.5° | 179.8° |
| O1 | C2 | C3 | S4 | 173.5° | 179.7° |
| O1 | C2 | N16 | C17 | 178.2° | 179.7° |
| O1 | C2 | C3 | H4 | 59.1° | 61.9° |
| O1 | C2 | N16 | H13 | 1.8° | 0.2° |
| C6 | C5 | C3 | H11 | 119.8° | 120.0° |
| C6 | C5 | C3 | H12 | 119.8° | 120.0° |
| C6 | C5 | C3 | C2 | 175.5° | 175.0° |
| C5 | C6 | C7 | C8 | 178.5° | 180.0° |
| C6 | C5 | C3 | S4 | 68.6° | 71.4° |
| C5 | C6 | C7 | H1 | 1.5° | 0.3° |
| C6 | C5 | C3 | H4 | 52.6° | 51.8° |
| C6 | C5 | H11 | H12 | 120.5° | 120.1° |
| C3 | C5 | C6 | C7 | 93.7° | 95.0° |
| C5 | C3 | C2 | S4 | 123.0° | 118.4° |
| C5 | C3 | C2 | H4 | 122.6° | 123.2° |
| C5 | C3 | C2 | N16 | 116.0° | 118.4° |
| C5 | C3 | S4 | H4 | 122.8° | 123.2° |
| C5 | C3 | S4 | C17 | 110.5° | 118.4° |
| C3 | C5 | H11 | H12 | 120.5° | 120.0° |
| C12 | C9 | O10 | C11 | 2.3° | 180.0° |
| C12 | C9 | O10 | C8 | 179.6° | 179.6° |
| C12 | C9 | C8 | C7 | 0.4° | 0.0° |
| C12 | C9 | C8 | H2 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.2° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | H2 | 179.2° | 179.7° |
| C7 | C6 | C5 | H11 | 26.1° | 24.9° |
| C7 | C6 | C5 | H12 | 146.5° | 145.0° |
| C11 | O10 | C9 | C8 | 178.0° | 0.5° |
| O10 | C11 | H5 | H6 | 120.0° | 120.0° |
| O10 | C11 | H5 | H7 | 120.0° | 120.0° |
| O10 | C11 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | S4 | H4 | 116.9° | 118.4° |
| C3 | C2 | N16 | C17 | 1.3° | 0.1° |
| C2 | C3 | S4 | C17 | 9.8° | 0.0° |
| C2 | C3 | C5 | H11 | 64.6° | 65.1° |
| C2 | C3 | C5 | H12 | 55.7° | 54.9° |
| C3 | C2 | N16 | H13 | 178.7° | 180.0° |
| N16 | C2 | C3 | S4 | 7.0° | 0.0° |
| C2 | N16 | C17 | H13 | 180.0° | 179.9° |
| C2 | N16 | C17 | S4 | 10.1° | 0.0° |
| C2 | N16 | C17 | O18 | 173.9° | 179.9° |
| N16 | C2 | C3 | H4 | 121.4° | 118.4° |
| O10 | C9 | C8 | C7 | 179.3° | 179.5° |
| O10 | C9 | C8 | H2 | 0.7° | 0.5° |
| O10 | C9 | C12 | H3 | 0.0° | 0.1° |
| C9 | O10 | C11 | H5 | 180.0° | 60.0° |
| C9 | O10 | C11 | H6 | 60.0° | 60.0° |
| C9 | O10 | C11 | H7 | 60.0° | 180.0° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 179.2° | 180.0° |
| C8 | C9 | C12 | H3 | 179.7° | 179.5° |
| C3 | S4 | C17 | N16 | 12.4° | 0.0° |
| C3 | S4 | C17 | O18 | 171.2° | 180.0° |
| S4 | C3 | C5 | H11 | 51.2° | 48.6° |
| S4 | C3 | C5 | H12 | 171.5° | 168.6° |
| N16 | C17 | S4 | O18 | 176.5° | 180.0° |
| C17 | S4 | C3 | H4 | 126.7° | 118.4° |
| S4 | C17 | N16 | H13 | 169.9° | 180.0° |
| O18 | C17 | N16 | H13 | 6.1° | 0.0° |
| H1 | C7 | C8 | H2 | 0.8° | 0.0° |
| H4 | C3 | C5 | H11 | 172.4° | 171.8° |
| H4 | C3 | C5 | H12 | 67.2° | 68.2° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
