371
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.47Å | 1.47Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | O3 | sing | 1.38Å | 1.38Å | |
| C2 | C3 | sing | 1.48Å | 1.52Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.50Å | Aromatic |
| C3 | O2 | doub | 1.22Å | 1.24Å | |
| C4 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C16 | sing | 1.49Å | 1.51Å | |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | N1 | sing | 1.44Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | O5 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C14 | O4 | sing | 1.36Å | 1.40Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C16 | H163 | sing | 1.10Å | 1.10Å | |
| O3 | HO3 | sing | 0.96Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C17 | C19 | sing | 1.52Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | N1 | sing | 1.49Å | 1.46Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N1 | S1 | sing | 1.74Å | 1.62Å | |
| S1 | C19 | sing | 1.79Å | 1.76Å | |
| S1 | O7 | doub | 1.45Å | 1.43Å | |
| S1 | O6 | doub | 1.45Å | 1.44Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C8 | 123.7° | 118.5° |
| O1 | C1 | C10 | 113.2° | 112.9° |
| O1 | C1 | C2 | 121.7° | 124.5° |
| O1 | C8 | C7 | 118.7° | 117.1° |
| O1 | C8 | C9 | 120.4° | 122.8° |
| C10 | C1 | C2 | 125.0° | 122.5° |
| C1 | C10 | C11 | 122.9° | 120.0° |
| C1 | C10 | C15 | 117.3° | 120.1° |
| C1 | C2 | O3 | 126.3° | 123.1° |
| C1 | C2 | C3 | 118.1° | 118.9° |
| O3 | C2 | C3 | 115.5° | 118.0° |
| C2 | O3 | HO3 | 109.5° | 109.9° |
| C2 | C3 | C9 | 118.2° | 116.3° |
| C2 | C3 | O2 | 114.7° | 121.8° |
| C9 | C3 | O2 | 127.1° | 121.9° |
| C3 | C9 | C4 | 122.5° | 120.8° |
| C3 | C9 | C8 | 117.8° | 119.0° |
| C9 | C4 | C5 | 120.6° | 119.6° |
| C9 | C4 | H4 | 119.7° | 121.5° |
| C4 | C9 | C8 | 119.6° | 120.3° |
| C5 | C4 | H4 | 119.7° | 119.0° |
| C4 | C5 | C6 | 119.5° | 120.2° |
| C4 | C5 | C16 | 119.4° | 119.9° |
| C6 | C5 | C16 | 121.1° | 119.9° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C5 | C16 | H161 | 109.5° | 110.4° |
| C5 | C16 | H162 | 109.5° | 111.3° |
| C5 | C16 | H163 | 109.5° | 111.3° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | N1 | 123.2° | 119.1° |
| C6 | C7 | C8 | 119.1° | 119.9° |
| N1 | C7 | C8 | 117.7° | 121.0° |
| C7 | N1 | C18 | 122.9° | 120.0° |
| C7 | N1 | S1 | 125.8° | 116.1° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C11 | C10 | C15 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.8° |
| C10 | C15 | C14 | 120.1° | 120.0° |
| C10 | C15 | H15 | 120.0° | 120.5° |
| C12 | C11 | H11 | 119.8° | 119.2° |
| C11 | C12 | C13 | 118.9° | 119.9° |
| C11 | C12 | H12 | 120.6° | 119.7° |
| C13 | C12 | H12 | 120.5° | 120.4° |
| C12 | C13 | O5 | 121.3° | 119.4° |
| C12 | C13 | C14 | 121.1° | 120.1° |
| O5 | C13 | C14 | 117.6° | 120.6° |
| C13 | O5 | HO5 | 109.5° | 110.2° |
| C13 | C14 | O4 | 117.7° | 120.6° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| O4 | C14 | C15 | 122.6° | 119.5° |
| C14 | O4 | HO4 | 109.5° | 110.2° |
| C14 | C15 | H15 | 120.0° | 119.5° |
| H161 | C16 | H162 | 109.4° | 108.5° |
| H161 | C16 | H163 | 109.4° | 108.4° |
| H162 | C16 | H163 | 109.5° | 106.8° |
| C19 | C17 | C18 | 107.4° | 106.1° |
| C19 | C17 | H171 | 110.1° | 109.5° |
| C19 | C17 | H172 | 110.6° | 111.8° |
| C17 | C19 | S1 | 98.9° | 105.4° |
| C17 | C19 | H191 | 113.2° | 112.6° |
| C17 | C19 | H192 | 115.3° | 110.9° |
| C18 | C17 | H171 | 110.2° | 109.5° |
| C18 | C17 | H172 | 110.6° | 112.0° |
| C17 | C18 | N1 | 107.1° | 104.4° |
| C17 | C18 | H181 | 110.2° | 111.3° |
| C17 | C18 | H182 | 110.8° | 110.9° |
| H171 | C17 | H172 | 107.9° | 107.9° |
| N1 | C18 | H181 | 110.3° | 110.2° |
| N1 | C18 | H182 | 110.8° | 110.5° |
| C18 | N1 | S1 | 111.3° | 111.0° |
| H181 | C18 | H182 | 107.7° | 109.5° |
| N1 | S1 | C19 | 97.2° | 93.9° |
| N1 | S1 | O7 | 106.0° | 109.1° |
| N1 | S1 | O6 | 110.1° | 110.6° |
| C19 | S1 | O7 | 110.0° | 109.3° |
| C19 | S1 | O6 | 111.1° | 108.1° |
| S1 | C19 | H191 | 113.1° | 109.7° |
| S1 | C19 | H192 | 115.3° | 107.9° |
| O7 | S1 | O6 | 119.8° | 122.1° |
| H191 | C19 | H192 | 101.7° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C10 | C2 | 179.6° | 179.0° |
| O1 | C1 | C2 | O3 | 180.0° | 178.3° |
| O1 | C1 | C2 | C3 | 0.3° | 0.9° |
| C1 | O1 | C8 | C7 | 180.0° | 179.5° |
| C1 | O1 | C8 | C9 | 0.1° | 0.5° |
| O1 | C1 | C10 | C11 | 143.8° | 91.1° |
| O1 | C1 | C10 | C15 | 35.0° | 88.9° |
| C8 | O1 | C1 | C10 | 179.3° | 180.0° |
| C8 | O1 | C1 | C2 | 0.2° | 1.0° |
| O1 | C8 | C9 | C3 | 0.3° | 0.1° |
| O1 | C8 | C9 | C4 | 179.6° | 180.0° |
| O1 | C8 | C7 | C6 | 179.5° | 180.0° |
| O1 | C8 | C7 | N1 | 0.2° | 0.1° |
| O1 | C8 | C7 | C9 | 179.9° | 180.0° |
| C10 | C1 | C2 | O3 | 0.5° | 0.5° |
| C10 | C1 | C2 | C3 | 179.2° | 179.7° |
| C1 | C10 | C11 | C15 | 178.8° | 179.9° |
| C1 | C10 | C11 | C12 | 179.0° | 179.9° |
| C1 | C10 | C11 | H11 | 1.0° | 0.0° |
| C1 | C10 | C15 | C14 | 178.9° | 179.9° |
| C1 | C10 | C15 | H15 | 1.1° | 0.1° |
| C1 | C2 | O3 | C3 | 179.7° | 179.2° |
| C1 | C2 | C3 | C9 | 0.1° | 0.2° |
| C1 | C2 | C3 | O2 | 179.6° | 179.9° |
| C2 | C1 | C10 | C11 | 35.7° | 90.0° |
| C2 | C1 | C10 | C15 | 145.5° | 90.1° |
| C1 | C2 | O3 | HO3 | 125.7° | 28.9° |
| O3 | C2 | C3 | C9 | 179.9° | 179.0° |
| O3 | C2 | C3 | O2 | 0.1° | 0.9° |
| C2 | C3 | C9 | O2 | 179.7° | 179.9° |
| C2 | C3 | C9 | C4 | 179.7° | 179.8° |
| C2 | C3 | C9 | C8 | 0.2° | 0.3° |
| C3 | C2 | O3 | HO3 | 54.6° | 151.9° |
| C3 | C9 | C4 | C8 | 179.9° | 179.9° |
| C3 | C9 | C4 | C5 | 179.8° | 179.9° |
| C3 | C9 | C4 | H4 | 0.1° | 0.1° |
| C3 | C9 | C8 | C7 | 179.8° | 179.9° |
| O2 | C3 | C9 | C4 | 0.1° | 0.2° |
| O2 | C3 | C9 | C8 | 179.8° | 179.7° |
| C9 | C4 | C5 | H4 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C9 | C4 | C5 | C16 | 179.7° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | C16 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C16 | H161 | 64.8° | 45.9° |
| C4 | C5 | C16 | H162 | 55.2° | 166.4° |
| C4 | C5 | C16 | H163 | 175.2° | 74.5° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C16 | 0.2° | 0.0° |
| H4 | C4 | C9 | C8 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C16 | H161 | 115.2° | 134.1° |
| C6 | C5 | C16 | H162 | 124.8° | 13.6° |
| C6 | C5 | C16 | H163 | 4.8° | 105.5° |
| C16 | C5 | C6 | C7 | 179.9° | 179.9° |
| C16 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C16 | H161 | H162 | 120.0° | 122.2° |
| C5 | C16 | H161 | H163 | 120.0° | 122.1° |
| C5 | C16 | H162 | H163 | 120.0° | 121.7° |
| C6 | C7 | N1 | C8 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | N1 | C18 | 72.5° | 60.0° |
| C6 | C7 | N1 | S1 | 107.5° | 77.9° |
| H6 | C6 | C7 | N1 | 0.1° | 0.1° |
| H6 | C6 | C7 | C8 | 179.8° | 180.0° |
| N1 | C7 | C8 | C9 | 179.9° | 179.9° |
| C7 | N1 | C18 | C17 | 179.8° | 171.9° |
| C7 | N1 | C18 | S1 | 180.0° | 139.8° |
| C7 | N1 | C18 | H181 | 59.8° | 52.3° |
| C7 | N1 | C18 | H182 | 59.3° | 68.8° |
| C7 | N1 | S1 | C19 | 156.4° | 149.6° |
| C7 | N1 | S1 | O7 | 90.3° | 98.4° |
| C7 | N1 | S1 | O6 | 40.7° | 38.6° |
| C8 | C7 | N1 | C18 | 107.2° | 119.9° |
| C8 | C7 | N1 | S1 | 72.8° | 102.2° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C15 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | O4 | 179.7° | 180.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | O5 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| H11 | C11 | C12 | C13 | 179.7° | 180.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| C12 | C13 | O5 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | O4 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | O5 | HO5 | 78.4° | 94.7° |
| H12 | C12 | C13 | O5 | 0.4° | 0.0° |
| H12 | C12 | C13 | C14 | 179.7° | 180.0° |
| O5 | C13 | C14 | O4 | 0.1° | 0.0° |
| O5 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C14 | O4 | C15 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | O4 | HO4 | 48.3° | 67.8° |
| C14 | C13 | O5 | HO5 | 101.5° | 85.3° |
| O4 | C14 | C15 | H15 | 0.3° | 0.1° |
| C15 | C14 | O4 | HO4 | 131.4° | 112.1° |
| H161 | C16 | H162 | H163 | 119.9° | 116.7° |
| C19 | C17 | C18 | H171 | 120.0° | 118.1° |
| C19 | C17 | C18 | H172 | 120.8° | 122.2° |
| C19 | C17 | H171 | H172 | 120.8° | 121.9° |
| C19 | C17 | C18 | N1 | 28.2° | 45.7° |
| C19 | C17 | C18 | H181 | 91.8° | 73.2° |
| C19 | C17 | C18 | H182 | 149.1° | 164.6° |
| C17 | C19 | S1 | N1 | 37.7° | 18.6° |
| C17 | C19 | S1 | H191 | 120.0° | 121.4° |
| C17 | C19 | S1 | H192 | 123.6° | 118.6° |
| C17 | C19 | S1 | O7 | 72.3° | 93.2° |
| C17 | C19 | S1 | O6 | 152.6° | 131.8° |
| C17 | C19 | H191 | H192 | 124.3° | 124.4° |
| C18 | C17 | H171 | H172 | 120.9° | 122.1° |
| C17 | C18 | N1 | H181 | 120.0° | 119.6° |
| C17 | C18 | N1 | H182 | 120.9° | 119.2° |
| C17 | C18 | H181 | H182 | 121.0° | 123.0° |
| C17 | C18 | N1 | S1 | 0.2° | 32.1° |
| C18 | C17 | C19 | S1 | 41.0° | 39.9° |
| C18 | C17 | C19 | H191 | 161.0° | 159.3° |
| C18 | C17 | C19 | H192 | 82.5° | 76.7° |
| H171 | C17 | C18 | N1 | 148.2° | 72.4° |
| H171 | C17 | C18 | H181 | 28.2° | 168.8° |
| H171 | C17 | C18 | H182 | 90.9° | 46.6° |
| H171 | C17 | C19 | S1 | 161.0° | 78.2° |
| H171 | C17 | C19 | H191 | 79.0° | 41.2° |
| H171 | C17 | C19 | H192 | 37.5° | 165.2° |
| H172 | C17 | C18 | N1 | 92.6° | 167.9° |
| H172 | C17 | C18 | H181 | 147.4° | 49.1° |
| H172 | C17 | C18 | H182 | 28.3° | 73.1° |
| H172 | C17 | C19 | S1 | 79.8° | 162.2° |
| H172 | C17 | C19 | H191 | 40.2° | 78.3° |
| H172 | C17 | C19 | H192 | 156.7° | 45.6° |
| N1 | C18 | H181 | H182 | 121.0° | 121.7° |
| C18 | N1 | S1 | C19 | 23.6° | 8.1° |
| C18 | N1 | S1 | O7 | 89.7° | 120.1° |
| C18 | N1 | S1 | O6 | 139.3° | 102.9° |
| H181 | C18 | N1 | S1 | 120.2° | 87.5° |
| H182 | C18 | N1 | S1 | 120.7° | 151.3° |
| N1 | S1 | C19 | O7 | 110.0° | 111.8° |
| N1 | S1 | C19 | O6 | 114.9° | 113.2° |
| N1 | S1 | O7 | O6 | 125.3° | 131.1° |
| N1 | S1 | C19 | H191 | 157.7° | 140.0° |
| N1 | S1 | C19 | H192 | 85.9° | 99.9° |
| C19 | S1 | O7 | O6 | 130.6° | 127.5° |
| S1 | C19 | H191 | H192 | 124.2° | 118.7° |
| O7 | S1 | C19 | H191 | 47.7° | 28.2° |
| O7 | S1 | C19 | H192 | 164.1° | 148.3° |
| O6 | S1 | C19 | H191 | 87.4° | 106.8° |
| O6 | S1 | C19 | H192 | 29.0° | 13.3° |
