JN4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.35Å | 1.44Å | |
| C3 | N2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.52Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | S12 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.52Å | 1.53Å | |
| C5 | C14 | sing | 1.45Å | 1.70Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N9 | sing | 1.35Å | 1.44Å | |
| C10 | N9 | sing | 1.39Å | 1.44Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C11 | C10 | doub | 1.32Å | 1.49Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.08Å | 1.08Å | |
| S12 | C13 | sing | 1.70Å | 1.57Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.53Å | Aromatic |
| C13 | N20 | sing | 1.39Å | 1.44Å | |
| C14 | C15 | sing | 1.46Å | 1.50Å | |
| C15 | O16 | sing | 1.35Å | 1.27Å | |
| C15 | O19 | doub | 1.22Å | 1.27Å | |
| O16 | C17 | sing | 1.36Å | 1.38Å | |
| C17 | C18 | doub | 1.32Å | 1.49Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.08Å | 1.08Å | |
| C21 | N20 | sing | 1.35Å | 1.44Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| O29 | C21 | doub | 1.21Å | 1.22Å | |
| C21 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.36Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.46Å | Aromatic |
| C24 | C28 | sing | 1.38Å | 1.45Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 113.9° | 108.8° |
| N2 | C1 | H1 | 108.0° | 109.5° |
| N2 | C1 | H1A | 108.1° | 109.7° |
| C1 | N2 | C7 | 116.4° | 121.0° |
| C1 | N2 | C3 | 115.3° | 118.0° |
| C6 | C1 | H1 | 108.0° | 109.6° |
| C6 | C1 | H1A | 108.0° | 109.6° |
| C1 | C6 | C5 | 116.7° | 109.2° |
| C1 | C6 | H6 | 107.1° | 109.6° |
| C1 | C6 | H6A | 107.1° | 109.5° |
| H1 | C1 | H1A | 110.9° | 109.6° |
| C7 | N2 | C3 | 119.3° | 121.0° |
| N2 | C7 | O8 | 120.1° | 120.0° |
| N2 | C7 | N9 | 119.5° | 120.0° |
| N2 | C3 | C4 | 114.0° | 107.6° |
| N2 | C3 | H3 | 108.0° | 109.8° |
| N2 | C3 | H3A | 108.0° | 109.9° |
| C4 | C3 | H3 | 108.0° | 109.8° |
| C4 | C3 | H3A | 108.0° | 109.8° |
| C3 | C4 | S12 | 133.4° | 124.9° |
| C3 | C4 | C5 | 118.6° | 124.1° |
| H3 | C3 | H3A | 110.9° | 109.9° |
| S12 | C4 | C5 | 108.0° | 111.0° |
| C4 | S12 | C13 | 106.2° | 92.7° |
| C4 | C5 | C6 | 120.8° | 123.8° |
| C4 | C5 | C14 | 108.8° | 112.3° |
| C6 | C5 | C14 | 130.4° | 123.9° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| C5 | C6 | H6A | 107.1° | 109.5° |
| C5 | C14 | C13 | 108.2° | 113.4° |
| C5 | C14 | C15 | 125.8° | 123.3° |
| H6 | C6 | H6A | 111.7° | 109.6° |
| O8 | C7 | N9 | 120.1° | 120.0° |
| C7 | N9 | C10 | 120.9° | 120.0° |
| C7 | N9 | HN9 | 119.5° | 120.1° |
| C10 | N9 | HN9 | 119.5° | 120.0° |
| N9 | C10 | C11 | 118.4° | 120.0° |
| N9 | C10 | H10 | 120.8° | 120.1° |
| C11 | C10 | H10 | 120.8° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C11 | H11A | 120.0° | 120.0° |
| H11 | C11 | H11A | 120.0° | 120.0° |
| S12 | C13 | C14 | 108.8° | 110.7° |
| S12 | C13 | N20 | 127.7° | 124.7° |
| C14 | C13 | N20 | 123.3° | 124.6° |
| C13 | C14 | C15 | 126.0° | 123.3° |
| C13 | N20 | C21 | 120.6° | 120.0° |
| C13 | N20 | HN20 | 119.7° | 120.1° |
| C14 | C15 | O16 | 118.3° | 120.0° |
| C14 | C15 | O19 | 120.4° | 120.0° |
| O16 | C15 | O19 | 121.0° | 120.0° |
| C15 | O16 | C17 | 120.7° | 118.0° |
| O16 | C17 | C18 | 116.2° | 120.0° |
| O16 | C17 | H17 | 121.9° | 120.0° |
| C18 | C17 | H17 | 121.9° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C18 | H18A | 120.0° | 119.9° |
| H18 | C18 | H18A | 120.0° | 120.0° |
| C21 | N20 | HN20 | 119.7° | 120.0° |
| N20 | C21 | O29 | 118.2° | 120.0° |
| N20 | C21 | C22 | 114.7° | 120.0° |
| O29 | C21 | C22 | 122.3° | 120.0° |
| C21 | C22 | C23 | 112.2° | 109.4° |
| C21 | C22 | H22 | 108.6° | 109.4° |
| C21 | C22 | H22A | 108.6° | 109.5° |
| C23 | C22 | H22 | 108.6° | 109.5° |
| C23 | C22 | H22A | 108.6° | 109.5° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | C25 | 120.4° | 120.0° |
| H22 | C22 | H22A | 110.3° | 109.5° |
| C24 | C23 | C25 | 119.3° | 120.0° |
| C23 | C24 | C28 | 120.7° | 120.0° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C23 | C25 | C26 | 119.8° | 120.0° |
| C23 | C25 | H25 | 120.1° | 120.0° |
| C28 | C24 | H24 | 119.6° | 120.0° |
| C24 | C28 | C27 | 120.1° | 120.0° |
| C24 | C28 | H28 | 120.0° | 119.9° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | C27 | 120.7° | 120.0° |
| C25 | C26 | H26 | 119.7° | 120.0° |
| C27 | C26 | H26 | 119.7° | 120.0° |
| C26 | C27 | C28 | 119.4° | 120.0° |
| C26 | C27 | H27 | 120.3° | 120.0° |
| C28 | C27 | H27 | 120.3° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H1 | 120.0° | 119.7° |
| N2 | C1 | C6 | H1A | 120.0° | 119.9° |
| N2 | C1 | H1 | H1A | 118.2° | 120.4° |
| C1 | N2 | C7 | C3 | 145.8° | 180.0° |
| C1 | N2 | C3 | C4 | 49.0° | 44.0° |
| C1 | N2 | C3 | H3 | 169.0° | 163.5° |
| C1 | N2 | C3 | H3A | 71.0° | 75.6° |
| N2 | C1 | C6 | C5 | 26.6° | 46.4° |
| N2 | C1 | C6 | H6 | 146.6° | 166.3° |
| N2 | C1 | C6 | H6A | 93.3° | 73.5° |
| C1 | N2 | C7 | O8 | 164.3° | 5.2° |
| C1 | N2 | C7 | N9 | 21.1° | 174.8° |
| C6 | C1 | H1 | H1A | 118.1° | 120.3° |
| C6 | C1 | N2 | C7 | 95.0° | 115.4° |
| C6 | C1 | N2 | C3 | 52.2° | 64.6° |
| C1 | C6 | C5 | C4 | 0.5° | 18.9° |
| C1 | C6 | C5 | H6 | 120.0° | 119.9° |
| C1 | C6 | C5 | H6A | 120.0° | 119.9° |
| C1 | C6 | C5 | C14 | 179.5° | 161.5° |
| C1 | C6 | H6 | H6A | 117.0° | 120.2° |
| H1 | C1 | N2 | C7 | 145.0° | 124.8° |
| H1 | C1 | N2 | C3 | 67.8° | 55.1° |
| H1 | C1 | C6 | C5 | 93.4° | 73.3° |
| H1 | C1 | C6 | H6 | 26.6° | 46.6° |
| H1 | C1 | C6 | H6A | 146.7° | 166.8° |
| H1A | C1 | N2 | C7 | 25.0° | 4.5° |
| H1A | C1 | N2 | C3 | 172.2° | 175.5° |
| H1A | C1 | C6 | C5 | 146.7° | 166.4° |
| H1A | C1 | C6 | H6 | 93.3° | 73.7° |
| H1A | C1 | C6 | H6A | 26.7° | 46.5° |
| C7 | N2 | C3 | C4 | 97.2° | 136.1° |
| C7 | N2 | C3 | H3 | 22.8° | 16.6° |
| C7 | N2 | C3 | H3A | 142.8° | 104.4° |
| N2 | C7 | O8 | N9 | 174.6° | 180.0° |
| N2 | C7 | N9 | C10 | 173.6° | 175.0° |
| N2 | C7 | N9 | HN9 | 6.4° | 5.0° |
| N2 | C3 | C4 | H3 | 120.0° | 119.5° |
| N2 | C3 | C4 | H3A | 120.0° | 119.6° |
| N2 | C3 | H3 | H3A | 118.2° | 120.9° |
| N2 | C3 | C4 | S12 | 156.8° | 169.1° |
| N2 | C3 | C4 | C5 | 20.2° | 11.0° |
| C3 | N2 | C7 | O8 | 18.4° | 174.8° |
| C3 | N2 | C7 | N9 | 166.9° | 5.2° |
| C4 | C3 | H3 | H3A | 118.2° | 120.9° |
| C3 | C4 | S12 | C5 | 177.3° | 179.9° |
| C3 | C4 | C5 | C6 | 3.5° | 0.7° |
| C3 | C4 | C5 | C14 | 177.4° | 179.7° |
| C3 | C4 | S12 | C13 | 176.9° | 179.8° |
| H3 | C3 | C4 | S12 | 36.9° | 49.6° |
| H3 | C3 | C4 | C5 | 140.2° | 130.5° |
| H3A | C3 | C4 | S12 | 83.1° | 71.3° |
| H3A | C3 | C4 | C5 | 99.8° | 108.6° |
| S12 | C4 | C5 | C6 | 178.8° | 179.4° |
| S12 | C4 | C5 | C14 | 0.4° | 0.2° |
| C4 | S12 | C13 | C14 | 0.2° | 0.1° |
| C4 | S12 | C13 | N20 | 175.9° | 180.0° |
| C4 | C5 | C6 | C14 | 178.9° | 179.6° |
| C4 | C5 | C6 | H6 | 119.5° | 138.9° |
| C4 | C5 | C6 | H6A | 120.5° | 101.0° |
| C5 | C4 | S12 | C13 | 0.4° | 0.2° |
| C4 | C5 | C14 | C13 | 0.3° | 0.2° |
| C4 | C5 | C14 | C15 | 179.4° | 179.8° |
| C5 | C6 | H6 | H6A | 117.0° | 120.1° |
| C6 | C5 | C14 | C13 | 178.8° | 179.4° |
| C6 | C5 | C14 | C15 | 1.5° | 0.6° |
| C14 | C5 | C6 | H6 | 59.5° | 41.6° |
| C14 | C5 | C6 | H6A | 60.5° | 78.6° |
| C5 | C14 | C13 | S12 | 0.0° | 0.0° |
| C5 | C14 | C13 | C15 | 179.7° | 180.0° |
| C5 | C14 | C13 | N20 | 176.4° | 179.9° |
| C5 | C14 | C15 | O16 | 8.9° | 90.0° |
| C5 | C14 | C15 | O19 | 177.9° | 90.0° |
| O8 | C7 | N9 | C10 | 1.1° | 5.0° |
| O8 | C7 | N9 | HN9 | 178.9° | 175.0° |
| C7 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 83.9° | 180.0° |
| C7 | N9 | C10 | H10 | 96.1° | 0.0° |
| N9 | C10 | C11 | H10 | 180.0° | 180.0° |
| N9 | C10 | C11 | H11 | 180.0° | 180.0° |
| N9 | C10 | C11 | H11A | 0.0° | 0.0° |
| HN9 | N9 | C10 | C11 | 96.1° | 0.1° |
| HN9 | N9 | C10 | H10 | 83.9° | 180.0° |
| C10 | C11 | H11 | H11A | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H10 | C10 | C11 | H11A | 180.0° | 180.0° |
| S12 | C13 | C14 | N20 | 176.4° | 179.9° |
| S12 | C13 | C14 | C15 | 179.7° | 179.9° |
| S12 | C13 | N20 | C21 | 1.2° | 0.1° |
| S12 | C13 | N20 | HN20 | 178.8° | 180.0° |
| C13 | C14 | C15 | O16 | 170.8° | 90.0° |
| C13 | C14 | C15 | O19 | 2.4° | 90.1° |
| C14 | C13 | N20 | C21 | 176.8° | 180.0° |
| C14 | C13 | N20 | HN20 | 3.2° | 0.1° |
| N20 | C13 | C14 | C15 | 3.3° | 0.1° |
| C13 | N20 | C21 | HN20 | 180.0° | 179.9° |
| C13 | N20 | C21 | O29 | 23.1° | 0.1° |
| C13 | N20 | C21 | C22 | 179.2° | 180.0° |
| C14 | C15 | O16 | O19 | 173.2° | 180.0° |
| C14 | C15 | O16 | C17 | 176.9° | 180.0° |
| C15 | O16 | C17 | C18 | 67.6° | 180.0° |
| C15 | O16 | C17 | H17 | 112.4° | 0.0° |
| O19 | C15 | O16 | C17 | 9.9° | 0.0° |
| O16 | C17 | C18 | H17 | 180.0° | 180.0° |
| O16 | C17 | C18 | H18 | 180.0° | 0.0° |
| O16 | C17 | C18 | H18A | 0.0° | 180.0° |
| C17 | C18 | H18 | H18A | 180.0° | 179.9° |
| H17 | C17 | C18 | H18 | 0.0° | 179.9° |
| H17 | C17 | C18 | H18A | 180.0° | 0.0° |
| N20 | C21 | O29 | C22 | 154.3° | 179.9° |
| N20 | C21 | C22 | C23 | 1.2° | 180.0° |
| N20 | C21 | C22 | H22 | 118.8° | 60.1° |
| N20 | C21 | C22 | H22A | 121.2° | 60.0° |
| HN20 | N20 | C21 | O29 | 157.0° | 180.0° |
| HN20 | N20 | C21 | C22 | 0.8° | 0.1° |
| O29 | C21 | C22 | C23 | 153.9° | 0.1° |
| O29 | C21 | C22 | H22 | 86.1° | 120.0° |
| O29 | C21 | C22 | H22A | 33.9° | 119.9° |
| C21 | C22 | C23 | H22 | 120.0° | 119.9° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 118.9° | 120.0° |
| C21 | C22 | C23 | C24 | 94.9° | 90.0° |
| C21 | C22 | C23 | C25 | 82.2° | 90.3° |
| C23 | C22 | H22 | H22A | 118.9° | 120.1° |
| C22 | C23 | C24 | C25 | 177.1° | 179.6° |
| C22 | C23 | C24 | C28 | 178.5° | 180.0° |
| C22 | C23 | C24 | H24 | 1.5° | 0.1° |
| C22 | C23 | C25 | C26 | 178.3° | 180.0° |
| C22 | C23 | C25 | H25 | 1.7° | 0.0° |
| H22 | C22 | C23 | C24 | 145.1° | 29.9° |
| H22 | C22 | C23 | C25 | 37.8° | 149.8° |
| H22A | C22 | C23 | C24 | 25.1° | 150.0° |
| H22A | C22 | C23 | C25 | 157.8° | 29.7° |
| C23 | C24 | C28 | H24 | 180.0° | 179.9° |
| C24 | C23 | C25 | C26 | 1.2° | 0.3° |
| C24 | C23 | C25 | H25 | 178.8° | 179.7° |
| C23 | C24 | C28 | C27 | 1.3° | 0.1° |
| C23 | C24 | C28 | H28 | 178.6° | 180.0° |
| C25 | C23 | C24 | C28 | 1.4° | 0.3° |
| C25 | C23 | C24 | H24 | 178.5° | 179.8° |
| C23 | C25 | C26 | H25 | 180.0° | 180.0° |
| C23 | C25 | C26 | C27 | 0.9° | 0.0° |
| C23 | C25 | C26 | H26 | 179.1° | 180.0° |
| C24 | C28 | C27 | C26 | 1.0° | 0.3° |
| C24 | C28 | C27 | H28 | 180.0° | 180.0° |
| C24 | C28 | C27 | H27 | 179.1° | 179.9° |
| H24 | C24 | C28 | C27 | 178.7° | 179.9° |
| H24 | C24 | C28 | H28 | 1.4° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.8° | 0.3° |
| C25 | C26 | C27 | H27 | 179.3° | 180.0° |
| H25 | C25 | C26 | C27 | 179.1° | 180.0° |
| H25 | C25 | C26 | H26 | 0.9° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 179.0° | 179.7° |
| H26 | C26 | C27 | C28 | 179.3° | 179.7° |
| H26 | C26 | C27 | H27 | 0.7° | 0.0° |
| H27 | C27 | C28 | H28 | 1.0° | 0.0° |
