A94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.36Å | |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | N8 | sing | 1.38Å | 1.34Å | |
| C3 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| N8 | HN81 | sing | 0.97Å | 1.00Å | |
| N8 | HN82 | sing | 0.97Å | 1.00Å | |
| C9 | N10 | sing | 1.46Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | S11 | sing | 1.66Å | 1.74Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| S11 | O12 | doub | 1.42Å | 1.43Å | |
| S11 | C26 | sing | 1.76Å | 1.71Å | |
| S11 | O13 | doub | 1.42Å | 1.44Å | |
| C14 | O18 | sing | 1.44Å | 1.45Å | |
| C14 | C15 | sing | 1.55Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.52Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C20 | doub | 1.35Å | 1.33Å | |
| C16 | C17 | sing | 1.41Å | 1.47Å | |
| C17 | O19 | doub | 1.22Å | 1.19Å | |
| C17 | O18 | sing | 1.35Å | 1.35Å | |
| C20 | N21 | sing | 1.37Å | 1.47Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | C22 | sing | 1.40Å | 1.39Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | doub | 1.39Å | 1.46Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.44Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | doub | 1.38Å | 1.44Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 123.6° | 119.2° |
| N2 | C1 | C7 | 117.2° | 120.4° |
| C1 | N2 | C3 | 116.0° | 120.8° |
| C6 | C1 | C7 | 119.2° | 120.4° |
| C1 | C6 | C5 | 115.9° | 118.6° |
| C1 | C6 | H6 | 122.1° | 120.7° |
| C1 | C7 | H71 | 109.5° | 109.4° |
| C1 | C7 | H72 | 109.5° | 109.5° |
| C1 | C7 | H73 | 109.4° | 109.5° |
| N2 | C3 | N8 | 117.8° | 119.2° |
| N2 | C3 | N4 | 125.4° | 121.6° |
| N8 | C3 | N4 | 116.8° | 119.2° |
| C3 | N8 | HN81 | 109.5° | 120.0° |
| C3 | N8 | HN82 | 109.4° | 120.0° |
| C3 | N4 | C5 | 118.2° | 120.7° |
| N4 | C5 | C9 | 117.0° | 120.4° |
| N4 | C5 | C6 | 121.1° | 119.2° |
| C9 | C5 | C6 | 121.9° | 120.4° |
| C5 | C9 | N10 | 114.6° | 109.5° |
| C5 | C9 | H91 | 107.8° | 109.5° |
| C5 | C9 | H92 | 106.6° | 109.5° |
| C5 | C6 | H6 | 122.1° | 120.7° |
| H71 | C7 | H72 | 109.4° | 109.5° |
| H71 | C7 | H73 | 109.5° | 109.5° |
| H72 | C7 | H73 | 109.5° | 109.5° |
| HN81 | N8 | HN82 | 109.4° | 120.0° |
| N10 | C9 | H91 | 107.8° | 109.4° |
| N10 | C9 | H92 | 106.6° | 109.5° |
| C9 | N10 | S11 | 120.5° | 120.0° |
| C9 | N10 | HN10 | 105.9° | 120.0° |
| H91 | C9 | H92 | 113.6° | 109.5° |
| S11 | N10 | HN10 | 106.0° | 120.0° |
| N10 | S11 | O12 | 107.0° | 106.4° |
| N10 | S11 | C26 | 106.0° | 107.2° |
| N10 | S11 | O13 | 102.7° | 106.4° |
| O12 | S11 | C26 | 112.0° | 106.4° |
| O12 | S11 | O13 | 118.3° | 123.1° |
| C26 | S11 | O13 | 109.7° | 106.4° |
| S11 | C26 | C25 | 120.3° | 119.9° |
| S11 | C26 | C27 | 119.1° | 120.0° |
| O18 | C14 | C15 | 102.2° | 103.1° |
| O18 | C14 | H141 | 111.9° | 110.7° |
| O18 | C14 | H142 | 113.5° | 110.7° |
| C14 | O18 | C17 | 112.5° | 109.3° |
| C15 | C14 | H141 | 112.0° | 110.7° |
| C15 | C14 | H142 | 113.5° | 110.7° |
| C14 | C15 | C16 | 108.7° | 102.1° |
| C14 | C15 | H151 | 109.7° | 110.9° |
| C14 | C15 | H152 | 109.9° | 110.9° |
| H141 | C14 | H142 | 104.1° | 110.7° |
| C16 | C15 | H151 | 109.7° | 110.9° |
| C16 | C15 | H152 | 109.9° | 110.9° |
| C15 | C16 | C20 | 133.4° | 127.0° |
| C15 | C16 | C17 | 104.9° | 106.0° |
| H151 | C15 | H152 | 108.8° | 110.9° |
| C20 | C16 | C17 | 121.8° | 127.0° |
| C16 | C20 | N21 | 125.6° | 120.0° |
| C16 | C20 | H20 | 117.2° | 120.0° |
| C16 | C17 | O19 | 125.4° | 124.3° |
| C16 | C17 | O18 | 109.5° | 111.5° |
| O19 | C17 | O18 | 125.1° | 124.2° |
| N21 | C20 | H20 | 117.2° | 120.0° |
| C20 | N21 | C22 | 122.6° | 120.0° |
| C20 | N21 | HN21 | 118.7° | 120.1° |
| C22 | N21 | HN21 | 118.7° | 120.0° |
| N21 | C22 | C23 | 121.5° | 120.1° |
| N21 | C22 | C27 | 119.5° | 120.0° |
| C23 | C22 | C27 | 118.9° | 119.9° |
| C22 | C23 | C24 | 120.4° | 119.9° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C22 | C27 | C26 | 120.6° | 119.9° |
| C22 | C27 | H27 | 119.7° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.1° |
| C23 | C24 | C25 | 119.9° | 120.1° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.1° |
| C24 | C25 | H25 | 120.2° | 119.9° |
| C26 | C25 | H25 | 120.2° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.1° |
| C26 | C27 | H27 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | N2 | C3 | N8 | 179.8° | 180.0° |
| C1 | N2 | C3 | N4 | 0.3° | 0.0° |
| N2 | C1 | C6 | C5 | 0.1° | 0.1° |
| N2 | C1 | C6 | H6 | 179.9° | 180.0° |
| N2 | C1 | C7 | H71 | 150.3° | 90.0° |
| N2 | C1 | C7 | H72 | 89.7° | 150.0° |
| N2 | C1 | C7 | H73 | 30.3° | 30.0° |
| C6 | C1 | N2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | N4 | 0.2° | 0.1° |
| C1 | C6 | C5 | C9 | 179.5° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C7 | H71 | 29.8° | 90.3° |
| C6 | C1 | C7 | H72 | 90.2° | 29.7° |
| C6 | C1 | C7 | H73 | 149.8° | 149.7° |
| C7 | C1 | N2 | C3 | 180.0° | 179.7° |
| C7 | C1 | C6 | C5 | 179.7° | 179.8° |
| C7 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C7 | H71 | H72 | 120.0° | 120.0° |
| C1 | C7 | H71 | H73 | 120.0° | 120.0° |
| C1 | C7 | H72 | H73 | 120.0° | 120.0° |
| N2 | C3 | N8 | N4 | 179.9° | 180.0° |
| N2 | C3 | N4 | C5 | 0.2° | 0.0° |
| N2 | C3 | N8 | HN81 | 118.9° | 0.0° |
| N2 | C3 | N8 | HN82 | 121.1° | 180.0° |
| N8 | C3 | N4 | C5 | 179.9° | 180.0° |
| C3 | N8 | HN81 | HN82 | 120.0° | 180.0° |
| C3 | N4 | C5 | C9 | 179.7° | 180.0° |
| C3 | N4 | C5 | C6 | 0.0° | 0.0° |
| N4 | C3 | N8 | HN81 | 61.0° | 180.0° |
| N4 | C3 | N8 | HN82 | 59.0° | 0.0° |
| N4 | C5 | C9 | C6 | 179.8° | 179.9° |
| N4 | C5 | C6 | H6 | 179.8° | 179.9° |
| N4 | C5 | C9 | N10 | 150.8° | 85.0° |
| N4 | C5 | C9 | H91 | 89.2° | 34.9° |
| N4 | C5 | C9 | H92 | 33.1° | 155.0° |
| C9 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C9 | N10 | H91 | 120.0° | 120.0° |
| C5 | C9 | N10 | H92 | 117.7° | 120.0° |
| C5 | C9 | H91 | H92 | 117.9° | 120.0° |
| C5 | C9 | N10 | S11 | 88.6° | 165.0° |
| C5 | C9 | N10 | HN10 | 31.4° | 15.0° |
| C6 | C5 | C9 | N10 | 28.9° | 95.1° |
| C6 | C5 | C9 | H91 | 91.1° | 145.0° |
| C6 | C5 | C9 | H92 | 146.6° | 25.0° |
| H71 | C7 | H72 | H73 | 120.0° | 120.0° |
| N10 | C9 | H91 | H92 | 117.9° | 120.0° |
| C9 | N10 | S11 | HN10 | 120.0° | 180.0° |
| C9 | N10 | S11 | O12 | 44.2° | 178.5° |
| C9 | N10 | S11 | C26 | 75.5° | 65.0° |
| C9 | N10 | S11 | O13 | 169.4° | 48.6° |
| H91 | C9 | N10 | S11 | 151.4° | 45.0° |
| H91 | C9 | N10 | HN10 | 88.6° | 135.0° |
| H92 | C9 | N10 | S11 | 29.1° | 75.0° |
| H92 | C9 | N10 | HN10 | 149.1° | 105.0° |
| N10 | S11 | O12 | C26 | 115.8° | 114.1° |
| N10 | S11 | O12 | O13 | 115.1° | 122.9° |
| N10 | S11 | C26 | O13 | 110.2° | 113.5° |
| N10 | S11 | C26 | C25 | 114.4° | 90.0° |
| N10 | S11 | C26 | C27 | 64.9° | 89.7° |
| HN10 | N10 | S11 | O12 | 164.2° | 1.5° |
| HN10 | N10 | S11 | C26 | 44.4° | 115.0° |
| HN10 | N10 | S11 | O13 | 70.6° | 131.4° |
| O12 | S11 | C26 | O13 | 133.5° | 132.9° |
| O12 | S11 | C26 | C25 | 1.9° | 23.5° |
| O12 | S11 | C26 | C27 | 178.7° | 156.7° |
| S11 | C26 | C27 | C22 | 179.3° | 179.7° |
| S11 | C26 | C25 | C24 | 179.4° | 180.0° |
| S11 | C26 | C25 | C27 | 179.3° | 179.7° |
| S11 | C26 | C25 | H25 | 0.6° | 0.0° |
| S11 | C26 | C27 | H27 | 0.7° | 0.0° |
| O13 | S11 | C26 | C25 | 135.4° | 156.4° |
| O13 | S11 | C26 | C27 | 45.3° | 23.8° |
| O18 | C14 | C15 | H141 | 120.0° | 118.4° |
| O18 | C14 | C15 | H142 | 122.6° | 118.4° |
| O18 | C14 | H141 | H142 | 122.9° | 123.2° |
| O18 | C14 | C15 | C16 | 11.1° | 25.4° |
| O18 | C14 | C15 | H151 | 131.1° | 92.8° |
| O18 | C14 | C15 | H152 | 109.3° | 143.6° |
| C14 | O18 | C17 | C16 | 13.7° | 19.8° |
| C14 | O18 | C17 | O19 | 166.2° | 160.3° |
| C15 | C14 | H141 | H142 | 122.9° | 123.1° |
| C14 | C15 | C16 | H151 | 120.0° | 118.2° |
| C14 | C15 | C16 | H152 | 120.3° | 118.2° |
| C14 | C15 | H151 | H152 | 120.3° | 123.6° |
| C14 | C15 | C16 | C20 | 176.2° | 165.1° |
| C14 | C15 | C16 | C17 | 3.8° | 15.0° |
| C15 | C14 | O18 | C17 | 15.3° | 28.3° |
| H141 | C14 | C15 | C16 | 108.9° | 93.0° |
| H141 | C14 | C15 | H151 | 11.1° | 148.8° |
| H141 | C14 | C15 | H152 | 130.7° | 25.2° |
| H141 | C14 | O18 | C17 | 104.7° | 90.0° |
| H142 | C14 | C15 | C16 | 133.6° | 143.8° |
| H142 | C14 | C15 | H151 | 106.3° | 25.7° |
| H142 | C14 | C15 | H152 | 13.3° | 98.0° |
| H142 | C14 | O18 | C17 | 137.8° | 146.7° |
| C16 | C15 | H151 | H152 | 120.3° | 123.6° |
| C15 | C16 | C20 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | O19 | 174.3° | 178.3° |
| C15 | C16 | C17 | O18 | 5.7° | 1.8° |
| C15 | C16 | C20 | N21 | 0.1° | 0.0° |
| C15 | C16 | C20 | H20 | 179.9° | 180.0° |
| H151 | C15 | C16 | C20 | 56.2° | 76.8° |
| H151 | C15 | C16 | C17 | 123.8° | 103.2° |
| H152 | C15 | C16 | C20 | 63.5° | 46.9° |
| H152 | C15 | C16 | C17 | 116.5° | 133.2° |
| C20 | C16 | C17 | O19 | 5.7° | 1.8° |
| C20 | C16 | C17 | O18 | 174.3° | 178.2° |
| C16 | C20 | N21 | H20 | 180.0° | 179.9° |
| C16 | C20 | N21 | C22 | 162.4° | 180.0° |
| C16 | C20 | N21 | HN21 | 17.6° | 0.1° |
| C16 | C17 | O19 | O18 | 180.0° | 179.9° |
| C17 | C16 | C20 | N21 | 179.9° | 180.0° |
| C17 | C16 | C20 | H20 | 0.2° | 0.1° |
| C20 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 24.5° | 0.0° |
| C20 | N21 | C22 | C27 | 155.3° | 179.7° |
| H20 | C20 | N21 | C22 | 17.6° | 0.0° |
| H20 | C20 | N21 | HN21 | 162.4° | 180.0° |
| N21 | C22 | C23 | C27 | 179.9° | 179.7° |
| N21 | C22 | C23 | C24 | 179.8° | 180.0° |
| N21 | C22 | C23 | H23 | 0.2° | 0.0° |
| N21 | C22 | C27 | C26 | 179.8° | 179.8° |
| N21 | C22 | C27 | H27 | 0.2° | 0.1° |
| HN21 | N21 | C22 | C23 | 155.5° | 180.0° |
| HN21 | N21 | C22 | C27 | 24.7° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.6° |
| C23 | C22 | C27 | H27 | 179.9° | 179.7° |
| C27 | C22 | C23 | C24 | 0.1° | 0.3° |
| C27 | C22 | C23 | H23 | 179.9° | 179.7° |
| C22 | C27 | C26 | C25 | 0.0° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| H23 | C23 | C24 | C25 | 180.0° | 180.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.3° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 180.0° | 179.8° |
| H25 | C25 | C26 | C27 | 179.9° | 179.7° |
