0JP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | S14 | sing | 1.71Å | 1.74Å | Aromatic |
| C13 | N12 | doub | 1.29Å | 1.35Å | Aromatic |
| S14 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| N12 | C11 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.47Å | |
| N8 | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| N8 | C7 | doub | 1.31Å | 1.29Å | Aromatic |
| C9 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | N6 | sing | 1.34Å | 1.37Å | Aromatic |
| C15 | N6 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.47Å | |
| C22 | O19 | sing | 1.43Å | 1.43Å | |
| N6 | C5 | sing | 1.46Å | 1.48Å | |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| O19 | C18 | sing | 1.36Å | 1.39Å | |
| C18 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | O20 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.44Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S14 | C13 | N12 | 116.5° | 110.4° |
| C13 | S14 | C10 | 88.6° | 90.3° |
| S14 | C13 | H13 | 121.8° | 124.8° |
| C13 | N12 | C11 | 107.7° | 117.3° |
| N12 | C13 | H13 | 121.7° | 124.8° |
| S14 | C10 | C11 | 110.1° | 107.8° |
| S14 | C10 | C9 | 123.7° | 126.1° |
| N12 | C11 | C10 | 117.0° | 114.1° |
| N12 | C11 | H11 | 121.5° | 123.0° |
| C11 | C10 | C9 | 126.0° | 126.1° |
| C10 | C11 | H11 | 121.5° | 122.9° |
| C10 | C9 | N8 | 116.5° | 126.4° |
| C10 | C9 | C15 | 131.6° | 126.4° |
| C9 | N8 | C7 | 105.1° | 109.6° |
| N8 | C9 | C15 | 111.7° | 107.2° |
| N8 | C7 | N6 | 111.8° | 109.4° |
| N8 | C7 | H7 | 124.1° | 125.3° |
| C9 | C15 | N6 | 102.1° | 106.7° |
| C9 | C15 | C16 | 141.7° | 132.6° |
| C7 | N6 | C15 | 109.3° | 107.0° |
| C7 | N6 | C5 | 128.3° | 130.9° |
| N6 | C7 | H7 | 124.1° | 125.3° |
| N6 | C15 | C16 | 116.2° | 120.6° |
| C15 | N6 | C5 | 122.4° | 122.1° |
| C15 | C16 | C17 | 122.7° | 122.5° |
| C15 | C16 | C3 | 117.8° | 116.8° |
| C22 | O19 | C18 | 122.0° | 117.0° |
| O19 | C22 | H223 | 109.5° | 109.5° |
| O19 | C22 | H221 | 109.5° | 109.5° |
| O19 | C22 | H222 | 109.5° | 109.5° |
| N6 | C5 | C4 | 107.4° | 110.1° |
| N6 | C5 | H52 | 110.0° | 109.3° |
| N6 | C5 | H51 | 110.0° | 109.3° |
| C16 | C17 | C18 | 121.2° | 119.6° |
| C17 | C16 | C3 | 119.5° | 120.7° |
| C16 | C17 | H17 | 119.4° | 120.2° |
| C17 | C18 | O19 | 126.5° | 120.1° |
| C17 | C18 | C1 | 119.0° | 119.8° |
| C18 | C17 | H17 | 119.4° | 120.2° |
| C16 | C3 | C4 | 119.6° | 120.5° |
| C16 | C3 | C2 | 120.2° | 119.1° |
| O19 | C18 | C1 | 114.4° | 120.1° |
| C18 | C1 | C2 | 120.3° | 120.5° |
| C18 | C1 | O20 | 112.0° | 119.8° |
| C5 | C4 | C3 | 106.5° | 112.6° |
| C5 | C4 | H42 | 110.2° | 108.9° |
| C5 | C4 | H41 | 110.2° | 108.8° |
| C4 | C5 | H52 | 110.0° | 109.4° |
| C4 | C5 | H51 | 110.0° | 109.4° |
| C4 | C3 | C2 | 120.2° | 120.4° |
| C3 | C4 | H42 | 110.2° | 108.9° |
| C3 | C4 | H41 | 110.2° | 108.9° |
| C3 | C2 | C1 | 119.8° | 120.3° |
| C3 | C2 | H2 | 120.1° | 119.8° |
| C2 | C1 | O20 | 127.5° | 119.8° |
| C1 | C2 | H2 | 120.1° | 119.8° |
| C1 | O20 | C21 | 123.0° | 117.0° |
| O20 | C21 | H213 | 109.5° | 109.5° |
| O20 | C21 | H212 | 109.4° | 109.5° |
| O20 | C21 | H211 | 109.5° | 109.5° |
| H42 | C4 | H41 | 109.5° | 108.8° |
| H52 | C5 | H51 | 109.4° | 109.4° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H213 | C21 | H211 | 109.5° | 109.4° |
| H212 | C21 | H211 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C13 | N12 | H13 | 180.0° | 180.0° |
| S14 | C13 | N12 | C11 | 0.8° | 0.1° |
| C13 | S14 | C10 | C11 | 1.8° | 0.1° |
| C13 | S14 | C10 | C9 | 178.6° | 179.8° |
| N12 | C13 | S14 | C10 | 1.5° | 0.0° |
| C13 | N12 | C11 | C10 | 0.8° | 0.2° |
| C13 | N12 | C11 | H11 | 179.2° | 180.0° |
| S14 | C10 | C11 | N12 | 1.9° | 0.2° |
| S14 | C10 | C11 | C9 | 176.7° | 180.0° |
| S14 | C10 | C9 | N8 | 27.7° | 44.1° |
| S14 | C10 | C9 | C15 | 157.5° | 135.9° |
| S14 | C10 | C11 | H11 | 178.1° | 180.0° |
| C10 | S14 | C13 | H13 | 178.4° | 180.0° |
| N12 | C11 | C10 | H11 | 180.0° | 179.8° |
| N12 | C11 | C10 | C9 | 178.6° | 179.7° |
| C11 | N12 | C13 | H13 | 179.2° | 179.9° |
| C11 | C10 | C9 | N8 | 148.6° | 136.0° |
| C11 | C10 | C9 | C15 | 26.3° | 44.1° |
| C10 | C9 | N8 | C15 | 175.9° | 180.0° |
| C10 | C9 | N8 | C7 | 177.9° | 179.8° |
| C10 | C9 | C15 | N6 | 176.8° | 179.2° |
| C10 | C9 | C15 | C16 | 4.7° | 0.1° |
| C9 | C10 | C11 | H11 | 1.4° | 0.1° |
| C9 | N8 | C7 | N6 | 1.6° | 0.5° |
| N8 | C9 | C15 | N6 | 1.7° | 0.8° |
| N8 | C9 | C15 | C16 | 179.7° | 179.9° |
| C9 | N8 | C7 | H7 | 178.4° | 179.6° |
| C7 | N8 | C9 | C15 | 2.1° | 0.2° |
| N8 | C7 | N6 | H7 | 180.0° | 179.9° |
| N8 | C7 | N6 | C15 | 0.5° | 1.0° |
| N8 | C7 | N6 | C5 | 179.8° | 178.1° |
| C9 | C15 | N6 | C7 | 0.7° | 1.1° |
| C9 | C15 | N6 | C16 | 179.0° | 179.2° |
| C9 | C15 | N6 | C5 | 179.0° | 178.1° |
| C9 | C15 | C16 | C17 | 23.4° | 14.7° |
| C9 | C15 | C16 | C3 | 157.8° | 166.0° |
| C7 | N6 | C15 | C5 | 179.7° | 179.2° |
| C7 | N6 | C15 | C16 | 179.7° | 179.7° |
| C7 | N6 | C5 | C4 | 137.6° | 148.7° |
| C7 | N6 | C5 | H52 | 17.9° | 28.5° |
| C7 | N6 | C5 | H51 | 102.7° | 91.2° |
| N6 | C15 | C16 | C17 | 155.0° | 164.2° |
| N6 | C15 | C16 | C3 | 23.8° | 15.1° |
| C15 | N6 | C5 | C4 | 42.7° | 32.3° |
| C15 | N6 | C7 | H7 | 179.5° | 179.1° |
| C15 | N6 | C5 | H52 | 162.4° | 152.5° |
| C15 | N6 | C5 | H51 | 77.0° | 87.8° |
| C16 | C15 | N6 | C5 | 0.0° | 1.1° |
| C15 | C16 | C17 | C3 | 178.8° | 179.2° |
| C15 | C16 | C17 | C18 | 177.0° | 178.1° |
| C15 | C16 | C3 | C4 | 1.3° | 3.1° |
| C15 | C16 | C3 | C2 | 178.7° | 177.6° |
| C15 | C16 | C17 | H17 | 3.0° | 2.2° |
| C22 | O19 | C18 | C17 | 7.7° | 0.1° |
| C22 | O19 | C18 | C1 | 176.1° | 180.0° |
| O19 | C22 | H223 | H221 | 120.0° | 120.0° |
| O19 | C22 | H223 | H222 | 120.0° | 120.0° |
| O19 | C22 | H221 | H222 | 120.0° | 120.0° |
| N6 | C5 | C4 | H52 | 119.7° | 120.1° |
| N6 | C5 | C4 | H51 | 119.7° | 120.1° |
| N6 | C5 | C4 | C3 | 59.2° | 47.0° |
| C5 | N6 | C7 | H7 | 0.2° | 1.8° |
| N6 | C5 | C4 | H42 | 60.4° | 73.8° |
| N6 | C5 | C4 | H41 | 178.7° | 167.8° |
| N6 | C5 | H52 | H51 | 120.9° | 119.6° |
| C16 | C17 | C18 | H17 | 180.0° | 179.6° |
| C16 | C17 | C18 | O19 | 178.3° | 180.0° |
| C16 | C17 | C18 | C1 | 2.2° | 0.1° |
| C17 | C16 | C3 | C4 | 177.5° | 177.6° |
| C17 | C16 | C3 | C2 | 0.1° | 1.7° |
| C18 | C17 | C16 | C3 | 1.8° | 1.1° |
| C17 | C18 | O19 | C1 | 176.2° | 180.0° |
| C17 | C18 | C1 | C2 | 1.1° | 0.6° |
| C17 | C18 | C1 | O20 | 175.6° | 179.4° |
| C16 | C3 | C4 | C5 | 40.5° | 34.7° |
| C16 | C3 | C4 | C2 | 177.4° | 179.3° |
| C16 | C3 | C2 | C1 | 1.0° | 1.2° |
| C3 | C16 | C17 | H17 | 178.2° | 178.5° |
| C16 | C3 | C2 | H2 | 179.0° | 178.8° |
| C16 | C3 | C4 | H42 | 79.0° | 86.1° |
| C16 | C3 | C4 | H41 | 160.0° | 155.4° |
| O19 | C18 | C1 | C2 | 177.6° | 179.4° |
| O19 | C18 | C1 | O20 | 0.9° | 0.6° |
| O19 | C18 | C17 | H17 | 1.7° | 0.3° |
| C18 | O19 | C22 | H223 | 180.0° | 60.0° |
| C18 | O19 | C22 | H221 | 60.0° | 60.0° |
| C18 | O19 | C22 | H222 | 60.0° | 180.0° |
| C18 | C1 | C2 | C3 | 0.5° | 0.0° |
| C18 | C1 | C2 | O20 | 176.1° | 180.0° |
| C18 | C1 | O20 | C21 | 171.3° | 180.0° |
| C1 | C18 | C17 | H17 | 177.8° | 179.7° |
| C18 | C1 | C2 | H2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H42 | 119.5° | 120.8° |
| C5 | C4 | C3 | H41 | 119.5° | 120.7° |
| C5 | C4 | C3 | C2 | 136.9° | 146.0° |
| C5 | C4 | H42 | H41 | 121.4° | 118.4° |
| C4 | C5 | H52 | H51 | 121.0° | 119.8° |
| C4 | C3 | C2 | C1 | 176.4° | 178.1° |
| C4 | C3 | C2 | H2 | 3.7° | 1.9° |
| C3 | C4 | H42 | H41 | 121.4° | 118.5° |
| C3 | C4 | C5 | H52 | 178.9° | 167.2° |
| C3 | C4 | C5 | H51 | 60.5° | 73.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O20 | 176.6° | 180.0° |
| C2 | C3 | C4 | H42 | 103.6° | 93.2° |
| C2 | C3 | C4 | H41 | 17.4° | 25.3° |
| C2 | C1 | O20 | C21 | 12.3° | 0.0° |
| O20 | C1 | C2 | H2 | 3.3° | 0.0° |
| C1 | O20 | C21 | H213 | 180.0° | 180.0° |
| C1 | O20 | C21 | H212 | 60.0° | 60.0° |
| C1 | O20 | C21 | H211 | 60.0° | 60.0° |
| O20 | C21 | H213 | H212 | 120.0° | 120.0° |
| O20 | C21 | H213 | H211 | 120.0° | 120.0° |
| O20 | C21 | H212 | H211 | 120.0° | 120.1° |
| H42 | C4 | C5 | H52 | 59.3° | 46.3° |
| H42 | C4 | C5 | H51 | 179.9° | 166.1° |
| H41 | C4 | C5 | H52 | 61.6° | 72.1° |
| H41 | C4 | C5 | H51 | 59.0° | 47.7° |
| H223 | C22 | H221 | H222 | 120.0° | 120.0° |
| H213 | C21 | H212 | H211 | 120.0° | 120.0° |
