J25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C1 | doub | 1.34Å | 1.48Å | Aromatic |
| C9 | C1 | sing | 1.52Å | 1.51Å | |
| C1 | C2 | sing | 1.45Å | 1.50Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.49Å | Aromatic |
| C2 | C19 | sing | 1.46Å | 1.49Å | |
| S4 | C3 | sing | 1.70Å | 1.73Å | Aromatic |
| C3 | N10 | sing | 1.39Å | 1.36Å | |
| C5 | S4 | sing | 1.75Å | 1.74Å | Aromatic |
| C6 | C5 | sing | 1.52Å | 1.50Å | |
| C6 | N7 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C24 | N7 | sing | 1.35Å | 1.34Å | |
| N7 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | N10 | sing | 1.35Å | 1.34Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| O18 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | C14 | doub | 1.33Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.33Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| S17 | C16 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | O20 | sing | 1.35Å | 1.45Å | |
| C19 | O23 | doub | 1.22Å | 1.22Å | |
| O20 | C21 | sing | 1.45Å | 1.42Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| O28 | C24 | doub | 1.21Å | 1.22Å | |
| O25 | C24 | sing | 1.35Å | 1.46Å | |
| O25 | C26 | sing | 1.45Å | 1.43Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C9 | 119.0° | 123.8° |
| C5 | C1 | C2 | 109.8° | 112.3° |
| C1 | C5 | S4 | 112.8° | 111.0° |
| C1 | C5 | C6 | 127.1° | 124.1° |
| C9 | C1 | C2 | 131.1° | 123.9° |
| C1 | C9 | C8 | 108.5° | 109.2° |
| C1 | C9 | H9 | 109.8° | 109.5° |
| C1 | C9 | H9A | 109.8° | 109.5° |
| C1 | C2 | C3 | 111.1° | 113.4° |
| C1 | C2 | C19 | 124.6° | 123.3° |
| C3 | C2 | C19 | 124.3° | 123.3° |
| C2 | C3 | S4 | 111.9° | 110.7° |
| C2 | C3 | N10 | 125.5° | 124.7° |
| C2 | C19 | O20 | 118.3° | 120.0° |
| C2 | C19 | O23 | 121.1° | 120.0° |
| S4 | C3 | N10 | 122.6° | 124.6° |
| C3 | S4 | C5 | 94.4° | 92.7° |
| C3 | N10 | C11 | 119.0° | 120.0° |
| C3 | N10 | HN10 | 120.5° | 120.0° |
| S4 | C5 | C6 | 120.1° | 125.0° |
| C5 | C6 | N7 | 103.4° | 107.7° |
| C5 | C6 | H6 | 111.5° | 109.8° |
| C5 | C6 | H6A | 111.6° | 109.8° |
| N7 | C6 | H6 | 111.5° | 109.8° |
| N7 | C6 | H6A | 111.5° | 109.8° |
| C6 | N7 | C24 | 118.9° | 121.1° |
| C6 | N7 | C8 | 116.5° | 117.9° |
| H6 | C6 | H6A | 107.3° | 109.8° |
| C24 | N7 | C8 | 124.6° | 121.0° |
| N7 | C24 | O28 | 120.1° | 120.0° |
| N7 | C24 | O25 | 122.8° | 120.0° |
| N7 | C8 | C9 | 109.3° | 108.8° |
| N7 | C8 | H8 | 109.5° | 109.5° |
| N7 | C8 | H8A | 109.5° | 109.5° |
| C9 | C8 | H8 | 109.5° | 109.6° |
| C9 | C8 | H8A | 109.5° | 109.6° |
| C8 | C9 | H9 | 109.8° | 109.6° |
| C8 | C9 | H9A | 109.8° | 109.6° |
| H8 | C8 | H8A | 109.4° | 109.8° |
| H9 | C9 | H9A | 109.2° | 109.6° |
| C11 | N10 | HN10 | 120.5° | 120.0° |
| N10 | C11 | O18 | 121.7° | 119.9° |
| N10 | C11 | C12 | 117.2° | 120.0° |
| O18 | C11 | C12 | 121.1° | 120.0° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.4° |
| C11 | C12 | H12A | 109.2° | 109.6° |
| C13 | C12 | H12 | 109.2° | 109.4° |
| C13 | C12 | H12A | 109.2° | 109.5° |
| C12 | C13 | S17 | 117.5° | 125.2° |
| C12 | C13 | C14 | 133.9° | 125.2° |
| H12 | C12 | H12A | 109.8° | 109.4° |
| S17 | C13 | C14 | 108.7° | 109.6° |
| C13 | S17 | C16 | 95.4° | 91.0° |
| C13 | C14 | C15 | 112.8° | 115.0° |
| C13 | C14 | H14 | 123.6° | 122.6° |
| C15 | C14 | H14 | 123.6° | 122.5° |
| C14 | C15 | C16 | 116.5° | 114.9° |
| C14 | C15 | H15 | 121.7° | 122.6° |
| C16 | C15 | H15 | 121.7° | 122.5° |
| C15 | C16 | S17 | 106.6° | 109.5° |
| C15 | C16 | H16 | 126.7° | 125.3° |
| S17 | C16 | H16 | 126.7° | 125.2° |
| O20 | C19 | O23 | 120.5° | 119.9° |
| C19 | O20 | C21 | 121.6° | 117.0° |
| O20 | C21 | C22 | 107.9° | 109.5° |
| O20 | C21 | H21 | 110.0° | 109.5° |
| O20 | C21 | H21A | 110.0° | 109.5° |
| C22 | C21 | H21 | 110.0° | 109.5° |
| C22 | C21 | H21A | 110.0° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.4° |
| C21 | C22 | H22A | 109.5° | 109.4° |
| C21 | C22 | H22B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.0° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.6° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| O28 | C24 | O25 | 117.1° | 120.0° |
| C24 | O25 | C26 | 121.9° | 117.0° |
| O25 | C26 | C27 | 109.5° | 109.5° |
| O25 | C26 | H26 | 109.5° | 109.4° |
| O25 | C26 | H26A | 109.5° | 109.5° |
| C27 | C26 | H26 | 109.5° | 109.5° |
| C27 | C26 | H26A | 109.5° | 109.5° |
| C26 | C27 | H27 | 109.5° | 109.5° |
| C26 | C27 | H27A | 109.5° | 109.4° |
| C26 | C27 | H27B | 109.5° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C9 | C2 | 178.7° | 179.7° |
| C5 | C1 | C2 | C3 | 0.8° | 0.2° |
| C5 | C1 | C2 | C19 | 179.1° | 179.9° |
| C1 | C5 | S4 | C3 | 0.3° | 0.1° |
| C1 | C5 | S4 | C6 | 179.0° | 179.8° |
| C1 | C5 | C6 | N7 | 14.1° | 10.9° |
| C1 | C5 | C6 | H6 | 105.9° | 108.6° |
| C1 | C5 | C6 | H6A | 134.1° | 130.5° |
| C5 | C1 | C9 | C8 | 15.6° | 18.9° |
| C5 | C1 | C9 | H9 | 104.4° | 101.0° |
| C5 | C1 | C9 | H9A | 135.6° | 138.9° |
| C9 | C1 | C2 | C3 | 179.6° | 179.6° |
| C9 | C1 | C2 | C19 | 0.2° | 0.4° |
| C9 | C1 | C5 | S4 | 179.7° | 179.6° |
| C9 | C1 | C5 | C6 | 1.4° | 0.6° |
| C1 | C9 | C8 | N7 | 48.2° | 46.5° |
| C1 | C9 | C8 | H9 | 120.0° | 119.9° |
| C1 | C9 | C8 | H9A | 120.0° | 119.9° |
| C1 | C9 | C8 | H8 | 71.8° | 73.2° |
| C1 | C9 | C8 | H8A | 168.2° | 166.2° |
| C1 | C9 | H9 | H9A | 120.4° | 120.1° |
| C1 | C2 | C3 | C19 | 179.8° | 180.0° |
| C1 | C2 | C3 | S4 | 0.6° | 0.1° |
| C1 | C2 | C3 | N10 | 179.9° | 179.9° |
| C2 | C1 | C5 | S4 | 0.7° | 0.2° |
| C2 | C1 | C5 | C6 | 179.6° | 179.6° |
| C2 | C1 | C9 | C8 | 163.2° | 161.3° |
| C2 | C1 | C9 | H9 | 76.8° | 78.7° |
| C2 | C1 | C9 | H9A | 43.2° | 41.4° |
| C1 | C2 | C19 | O20 | 25.7° | 90.0° |
| C1 | C2 | C19 | O23 | 155.6° | 90.0° |
| C2 | C3 | S4 | N10 | 179.3° | 180.0° |
| C2 | C3 | S4 | C5 | 0.2° | 0.0° |
| C2 | C3 | N10 | C11 | 150.2° | 179.9° |
| C2 | C3 | N10 | HN10 | 29.7° | 0.1° |
| C3 | C2 | C19 | O20 | 154.1° | 90.0° |
| C3 | C2 | C19 | O23 | 24.6° | 90.0° |
| C19 | C2 | C3 | S4 | 179.3° | 180.0° |
| C19 | C2 | C3 | N10 | 0.1° | 0.0° |
| C2 | C19 | O20 | O23 | 178.7° | 180.0° |
| C2 | C19 | O20 | C21 | 141.7° | 180.0° |
| C3 | S4 | C5 | C6 | 179.3° | 179.7° |
| S4 | C3 | N10 | C11 | 30.5° | 0.1° |
| S4 | C3 | N10 | HN10 | 149.5° | 179.9° |
| N10 | C3 | S4 | C5 | 179.5° | 180.0° |
| C3 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C3 | N10 | C11 | O18 | 60.7° | 0.1° |
| C3 | N10 | C11 | C12 | 118.4° | 180.0° |
| S4 | C5 | C6 | N7 | 164.8° | 169.3° |
| S4 | C5 | C6 | H6 | 75.2° | 71.1° |
| S4 | C5 | C6 | H6A | 44.8° | 49.7° |
| C5 | C6 | N7 | H6 | 120.0° | 119.5° |
| C5 | C6 | N7 | H6A | 120.0° | 119.6° |
| C5 | C6 | H6 | H6A | 122.5° | 120.9° |
| C5 | C6 | N7 | C24 | 128.9° | 136.1° |
| C5 | C6 | N7 | C8 | 51.5° | 43.9° |
| N7 | C6 | H6 | H6A | 122.5° | 120.9° |
| C6 | N7 | C24 | C8 | 179.5° | 180.0° |
| C6 | N7 | C8 | C9 | 74.3° | 64.6° |
| C6 | N7 | C8 | H8 | 45.6° | 55.2° |
| C6 | N7 | C8 | H8A | 165.7° | 175.6° |
| C6 | N7 | C24 | O28 | 17.8° | 180.0° |
| C6 | N7 | C24 | O25 | 161.1° | 0.1° |
| H6 | C6 | N7 | C24 | 111.1° | 104.4° |
| H6 | C6 | N7 | C8 | 68.4° | 75.6° |
| H6A | C6 | N7 | C24 | 8.9° | 16.5° |
| H6A | C6 | N7 | C8 | 171.6° | 163.5° |
| C24 | N7 | C8 | C9 | 106.2° | 115.4° |
| C24 | N7 | C8 | H8 | 133.8° | 124.9° |
| C24 | N7 | C8 | H8A | 13.8° | 4.4° |
| N7 | C24 | O28 | O25 | 179.0° | 180.0° |
| N7 | C24 | O25 | C26 | 91.4° | 180.0° |
| N7 | C8 | C9 | H8 | 120.0° | 119.7° |
| N7 | C8 | C9 | H8A | 120.0° | 119.8° |
| N7 | C8 | H8 | H8A | 120.0° | 120.3° |
| N7 | C8 | C9 | H9 | 71.8° | 73.4° |
| N7 | C8 | C9 | H9A | 168.2° | 166.4° |
| C8 | N7 | C24 | O28 | 162.7° | 0.0° |
| C8 | N7 | C24 | O25 | 18.4° | 180.0° |
| C9 | C8 | H8 | H8A | 120.1° | 120.4° |
| C8 | C9 | H9 | H9A | 120.4° | 120.2° |
| H8 | C8 | C9 | H9 | 168.2° | 166.9° |
| H8 | C8 | C9 | H9A | 48.2° | 46.7° |
| H8A | C8 | C9 | H9 | 48.2° | 46.4° |
| H8A | C8 | C9 | H9A | 71.8° | 73.9° |
| N10 | C11 | O18 | C12 | 179.0° | 179.9° |
| N10 | C11 | C12 | C13 | 29.9° | 180.0° |
| N10 | C11 | C12 | H12 | 90.1° | 60.1° |
| N10 | C11 | C12 | H12A | 149.9° | 59.9° |
| HN10 | N10 | C11 | O18 | 119.3° | 180.0° |
| HN10 | N10 | C11 | C12 | 61.6° | 0.2° |
| O18 | C11 | C12 | C13 | 151.1° | 0.1° |
| O18 | C11 | C12 | H12 | 88.9° | 120.1° |
| O18 | C11 | C12 | H12A | 31.1° | 120.0° |
| C11 | C12 | C13 | H12 | 120.0° | 119.9° |
| C11 | C12 | C13 | H12A | 120.0° | 120.1° |
| C11 | C12 | H12 | H12A | 119.7° | 120.0° |
| C11 | C12 | C13 | S17 | 61.8° | 90.1° |
| C11 | C12 | C13 | C14 | 117.1° | 90.2° |
| C13 | C12 | H12 | H12A | 119.7° | 120.0° |
| C12 | C13 | S17 | C14 | 179.2° | 179.7° |
| C12 | C13 | C14 | C15 | 179.2° | 180.0° |
| C12 | C13 | C14 | H14 | 0.8° | 0.0° |
| C12 | C13 | S17 | C16 | 179.3° | 179.9° |
| H12 | C12 | C13 | S17 | 178.2° | 150.0° |
| H12 | C12 | C13 | C14 | 2.9° | 29.7° |
| H12A | C12 | C13 | S17 | 58.2° | 30.0° |
| H12A | C12 | C13 | C14 | 122.9° | 149.7° |
| S17 | C13 | C14 | C15 | 0.2° | 0.3° |
| S17 | C13 | C14 | H14 | 179.8° | 179.8° |
| C13 | S17 | C16 | C15 | 0.1° | 0.3° |
| C13 | S17 | C16 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | S17 | C16 | 0.2° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | S17 | 0.1° | 0.2° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.8° | 180.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| C15 | C16 | S17 | H16 | 180.0° | 179.8° |
| H15 | C15 | C16 | S17 | 179.9° | 179.8° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C19 | O20 | C21 | C22 | 154.9° | 180.0° |
| C19 | O20 | C21 | H21 | 34.9° | 60.0° |
| C19 | O20 | C21 | H21A | 85.1° | 59.9° |
| O23 | C19 | O20 | C21 | 39.6° | 0.0° |
| O20 | C21 | C22 | H21 | 120.0° | 120.0° |
| O20 | C21 | C22 | H21A | 120.0° | 120.1° |
| O20 | C21 | H21 | H21A | 120.6° | 120.0° |
| O20 | C21 | C22 | H22 | 180.0° | 60.0° |
| O20 | C21 | C22 | H22A | 60.0° | 59.9° |
| O20 | C21 | C22 | H22B | 60.0° | 179.9° |
| C22 | C21 | H21 | H21A | 120.6° | 120.0° |
| C21 | C22 | H22 | H22A | 120.0° | 119.9° |
| C21 | C22 | H22 | H22B | 120.0° | 120.0° |
| C21 | C22 | H22A | H22B | 120.0° | 120.0° |
| H21 | C21 | C22 | H22 | 60.0° | 180.0° |
| H21 | C21 | C22 | H22A | 180.0° | 60.0° |
| H21 | C21 | C22 | H22B | 60.0° | 60.0° |
| H21A | C21 | C22 | H22 | 60.0° | 60.1° |
| H21A | C21 | C22 | H22A | 60.0° | 180.0° |
| H21A | C21 | C22 | H22B | 180.0° | 60.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
| O28 | C24 | O25 | C26 | 89.7° | 0.0° |
| C24 | O25 | C26 | C27 | 143.4° | 180.0° |
| C24 | O25 | C26 | H26 | 23.4° | 60.0° |
| C24 | O25 | C26 | H26A | 96.6° | 60.0° |
| O25 | C26 | C27 | H26 | 120.0° | 120.0° |
| O25 | C26 | C27 | H26A | 120.0° | 120.0° |
| O25 | C26 | H26 | H26A | 120.0° | 120.0° |
| O25 | C26 | C27 | H27 | 180.0° | 60.0° |
| O25 | C26 | C27 | H27A | 60.0° | 60.0° |
| O25 | C26 | C27 | H27B | 60.0° | 180.0° |
| C27 | C26 | H26 | H26A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H27B | 120.0° | 120.0° |
| C26 | C27 | H27A | H27B | 120.0° | 119.9° |
| H26 | C26 | C27 | H27 | 60.0° | 180.0° |
| H26 | C26 | C27 | H27A | 180.0° | 60.0° |
| H26 | C26 | C27 | H27B | 60.0° | 60.0° |
| H26A | C26 | C27 | H27 | 60.0° | 60.0° |
| H26A | C26 | C27 | H27A | 60.0° | 180.0° |
| H26A | C26 | C27 | H27B | NaN° | 60.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.1° |
