488
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C12 | doub | 1.29Å | 1.28Å | |
| N1 | C14 | sing | 1.45Å | 1.49Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| S1 | C12 | sing | 1.77Å | 1.63Å | |
| S1 | C13 | sing | 1.82Å | 1.75Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C15 | sing | 1.48Å | 1.45Å | |
| N2 | C17 | sing | 1.48Å | 1.46Å | |
| N2 | C18 | sing | 1.47Å | 1.46Å | |
| S2 | C15 | sing | 1.83Å | 1.77Å | |
| S2 | C16 | sing | 1.84Å | 1.78Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C12 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.55Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.51Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | O20 | doub | 1.21Å | 1.25Å | |
| C19 | O21 | sing | 1.34Å | 1.26Å | |
| O21 | H161 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.7° | 120.2° |
| O1 | C1 | C6 | 123.7° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | C6 | 117.6° | 119.7° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | H2 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.5° | 119.6° |
| C1 | C6 | C12 | 128.9° | 120.2° |
| C12 | N1 | C14 | 104.7° | 119.8° |
| N1 | C12 | S1 | 111.2° | 110.0° |
| N1 | C12 | C6 | 131.9° | 125.0° |
| N1 | C14 | C13 | 102.8° | 111.2° |
| N1 | C14 | C15 | 122.0° | 109.1° |
| N1 | C14 | H14 | 106.6° | 109.1° |
| C12 | S1 | C13 | 91.6° | 95.7° |
| S1 | C12 | C6 | 114.7° | 125.1° |
| S1 | C13 | C14 | 104.7° | 103.3° |
| S1 | C13 | H13 | 111.1° | 110.6° |
| S1 | C13 | H13A | 111.1° | 110.7° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.3° |
| C2 | C3 | H3 | 119.2° | 119.8° |
| C15 | N2 | C17 | 108.4° | 110.9° |
| C15 | N2 | C18 | 126.1° | 111.0° |
| N2 | C15 | S2 | 97.5° | 104.5° |
| N2 | C15 | C14 | 116.5° | 110.4° |
| N2 | C15 | H15 | 119.3° | 110.4° |
| C17 | N2 | C18 | 125.4° | 111.0° |
| N2 | C17 | C16 | 99.6° | 107.3° |
| N2 | C17 | C19 | 116.1° | 109.8° |
| N2 | C17 | H17 | 114.4° | 109.9° |
| N2 | C18 | H18 | 109.5° | 109.5° |
| N2 | C18 | H18A | 109.5° | 109.5° |
| N2 | C18 | H18B | 109.4° | 109.5° |
| C15 | S2 | C16 | 94.6° | 96.3° |
| S2 | C15 | C14 | 123.4° | 110.4° |
| S2 | C15 | H15 | 111.7° | 110.4° |
| S2 | C16 | C17 | 106.0° | 101.0° |
| S2 | C16 | H16 | 110.7° | 111.1° |
| S2 | C16 | H16A | 110.7° | 111.1° |
| C4 | C3 | H3 | 119.2° | 119.8° |
| C3 | C4 | C5 | 118.2° | 120.3° |
| C3 | C4 | H4 | 120.9° | 119.9° |
| C5 | C4 | H4 | 120.9° | 119.8° |
| C4 | C5 | C6 | 121.4° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C5 | C6 | C12 | 110.5° | 120.1° |
| C14 | C13 | H13 | 111.1° | 110.7° |
| C14 | C13 | H13A | 111.1° | 110.6° |
| C13 | C14 | C15 | 111.6° | 109.1° |
| C13 | C14 | H14 | 118.1° | 109.1° |
| H13 | C13 | H13A | 107.8° | 110.7° |
| C15 | C14 | H14 | 96.8° | 109.0° |
| C14 | C15 | H15 | 90.2° | 110.5° |
| C17 | C16 | H16 | 110.7° | 111.1° |
| C17 | C16 | H16A | 110.7° | 111.1° |
| C16 | C17 | C19 | 116.0° | 109.9° |
| C16 | C17 | H17 | 114.5° | 109.8° |
| H16 | C16 | H16A | 108.2° | 111.0° |
| C19 | C17 | H17 | 97.4° | 110.0° |
| C17 | C19 | O20 | 118.7° | 120.0° |
| C17 | C19 | O21 | 118.8° | 120.0° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| O20 | C19 | O21 | 122.5° | 120.0° |
| C19 | O21 | H161 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 179.6° | 180.0° |
| O1 | C1 | C2 | H2 | 0.5° | 0.0° |
| O1 | C1 | C6 | C5 | 179.8° | 179.8° |
| O1 | C1 | C6 | C12 | 2.1° | 0.1° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H3 | 178.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | C12 | 178.3° | 179.8° |
| C1 | C6 | C12 | N1 | 54.9° | 0.0° |
| C6 | C1 | O1 | HO1 | 0.5° | 90.3° |
| C1 | C6 | C12 | S1 | 143.8° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | H2 | 179.1° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | C12 | 178.4° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| N1 | C12 | S1 | C6 | 165.2° | 180.0° |
| N1 | C12 | S1 | C13 | 34.3° | 0.0° |
| N1 | C12 | C6 | C5 | 123.3° | 179.7° |
| C12 | N1 | C14 | C13 | 46.6° | 0.0° |
| C12 | N1 | C14 | C15 | 172.5° | 120.5° |
| C12 | N1 | C14 | H14 | 78.2° | 120.5° |
| C14 | N1 | C12 | S1 | 53.6° | 0.0° |
| N1 | C14 | C13 | S1 | 22.2° | 0.0° |
| N1 | C14 | C15 | N2 | 67.5° | 56.4° |
| N1 | C14 | C15 | S2 | 52.9° | 171.6° |
| C14 | N1 | C12 | C6 | 108.2° | 180.0° |
| N1 | C14 | C13 | C15 | 132.3° | 120.5° |
| N1 | C14 | C13 | H14 | 116.9° | 120.4° |
| N1 | C14 | C13 | H13 | 97.8° | 118.4° |
| N1 | C14 | C13 | H13A | 142.1° | 118.5° |
| N1 | C14 | C15 | H14 | 114.4° | 119.1° |
| N1 | C14 | C15 | H15 | 169.2° | 66.0° |
| S1 | C12 | C6 | C5 | 38.0° | 0.2° |
| C12 | S1 | C13 | C14 | 3.3° | 0.0° |
| C12 | S1 | C13 | H13 | 123.3° | 118.4° |
| C12 | S1 | C13 | H13A | 116.7° | 118.4° |
| C13 | S1 | C12 | C6 | 130.9° | 180.0° |
| S1 | C13 | C14 | H13 | 120.0° | 118.4° |
| S1 | C13 | C14 | H13A | 120.0° | 118.5° |
| S1 | C13 | H13 | H13A | 121.9° | 123.1° |
| S1 | C13 | C14 | C15 | 154.5° | 120.5° |
| S1 | C13 | C14 | H14 | 94.8° | 120.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| H2 | C2 | C3 | C4 | 178.8° | 180.0° |
| H2 | C2 | C3 | H3 | 1.2° | 0.0° |
| C15 | N2 | C17 | C18 | 176.0° | 123.9° |
| N2 | C15 | S2 | C14 | 128.9° | 118.8° |
| N2 | C15 | S2 | H15 | 125.8° | 118.8° |
| N2 | C15 | S2 | C16 | 31.3° | 3.0° |
| N2 | C15 | C14 | C13 | 54.3° | 178.2° |
| N2 | C15 | C14 | H15 | 123.3° | 122.4° |
| N2 | C15 | C14 | H14 | 178.1° | 62.7° |
| C15 | N2 | C17 | C16 | 59.0° | 48.5° |
| C15 | N2 | C17 | C19 | 175.7° | 168.0° |
| C15 | N2 | C17 | H17 | 63.5° | 70.9° |
| C15 | N2 | C18 | H18 | 180.0° | 66.0° |
| C15 | N2 | C18 | H18A | 60.0° | 173.9° |
| C15 | N2 | C18 | H18B | 60.0° | 54.0° |
| C17 | N2 | C15 | S2 | 58.6° | 29.5° |
| N2 | C17 | C16 | S2 | 29.7° | 41.4° |
| C17 | N2 | C15 | C14 | 168.0° | 148.3° |
| C17 | N2 | C15 | H15 | 61.5° | 89.3° |
| N2 | C17 | C16 | C19 | 125.3° | 119.4° |
| N2 | C17 | C16 | H17 | 122.4° | 119.4° |
| N2 | C17 | C16 | H16 | 149.7° | 159.3° |
| N2 | C17 | C16 | H16A | 90.3° | 76.5° |
| N2 | C17 | C19 | H17 | 121.7° | 121.1° |
| C17 | N2 | C18 | H18 | 4.7° | 170.1° |
| C17 | N2 | C18 | H18A | 115.3° | 50.1° |
| C17 | N2 | C18 | H18B | 124.6° | 69.9° |
| N2 | C17 | C19 | O20 | 145.2° | 146.1° |
| N2 | C17 | C19 | O21 | 36.6° | 33.9° |
| C18 | N2 | C15 | S2 | 117.4° | 94.4° |
| C18 | N2 | C15 | C14 | 16.0° | 24.4° |
| C18 | N2 | C15 | H15 | 122.5° | 146.8° |
| C18 | N2 | C17 | C16 | 117.0° | 75.4° |
| C18 | N2 | C17 | C19 | 8.3° | 44.1° |
| C18 | N2 | C17 | H17 | 120.5° | 165.2° |
| N2 | C18 | H18 | H18A | 120.0° | 120.0° |
| N2 | C18 | H18 | H18B | 120.0° | 120.0° |
| N2 | C18 | H18A | H18B | 120.0° | 120.0° |
| S2 | C15 | C14 | C13 | 174.7° | 66.7° |
| S2 | C15 | C14 | H15 | 116.4° | 122.4° |
| S2 | C15 | C14 | H14 | 61.5° | 52.5° |
| C15 | S2 | C16 | C17 | 1.0° | 21.5° |
| C15 | S2 | C16 | H16 | 119.1° | 139.4° |
| C15 | S2 | C16 | H16A | 121.0° | 96.4° |
| C16 | S2 | C15 | C14 | 160.2° | 121.8° |
| C16 | S2 | C15 | H15 | 94.4° | 115.7° |
| S2 | C16 | C17 | H16 | 120.0° | 117.9° |
| S2 | C16 | C17 | H16A | 120.0° | 117.9° |
| S2 | C16 | H16 | H16A | 121.4° | 124.2° |
| S2 | C16 | C17 | C19 | 155.0° | 160.8° |
| S2 | C16 | C17 | H17 | 92.7° | 78.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.2° | 180.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C12 | 178.3° | 179.8° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | C12 | 1.7° | 0.0° |
| C14 | C13 | H13 | H13A | 122.0° | 123.1° |
| C13 | C14 | C15 | H14 | 123.8° | 119.1° |
| C13 | C14 | C15 | H15 | 69.0° | 55.8° |
| H13 | C13 | C14 | C15 | 34.5° | 2.1° |
| H13 | C13 | C14 | H14 | 145.2° | 121.1° |
| H13A | C13 | C14 | C15 | 85.5° | 121.1° |
| H13A | C13 | C14 | H14 | 25.2° | 2.0° |
| H14 | C14 | C15 | H15 | 54.8° | 174.9° |
| C17 | C16 | H16 | H16A | 121.4° | 124.2° |
| C16 | C17 | C19 | H17 | 121.8° | 121.1° |
| C16 | C17 | C19 | O20 | 28.8° | 28.2° |
| C16 | C17 | C19 | O21 | 153.0° | 151.8° |
| H16 | C16 | C17 | C19 | 85.0° | 81.2° |
| H16 | C16 | C17 | H17 | 27.3° | 39.9° |
| H16A | C16 | C17 | C19 | 35.0° | 42.9° |
| H16A | C16 | C17 | H17 | 147.3° | 164.1° |
| C17 | C19 | O20 | O21 | 178.1° | 180.0° |
| C17 | C19 | O21 | H161 | 178.1° | 180.0° |
| H17 | C17 | C19 | O20 | 93.0° | 92.9° |
| H17 | C17 | C19 | O21 | 85.1° | 87.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| O20 | C19 | O21 | H161 | 0.0° | 0.0° |
