X85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | N15 | sing | 1.39Å | 1.40Å | |
| C3 | N10 | sing | 1.48Å | 1.39Å | |
| C3 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C5 | sing | 1.47Å | 1.49Å | |
| N8 | C7 | sing | 1.35Å | 1.38Å | |
| N8 | H1N8 | sing | 0.97Å | 1.00Å | |
| N8 | H2N8 | sing | 0.97Å | 1.00Å | |
| O9 | C7 | doub | 1.22Å | 1.22Å | |
| N10 | O12 | sing | 1.22Å | 1.25Å | |
| O11 | N10 | doub | 1.22Å | 1.24Å | |
| N13 | C6 | sing | 1.39Å | 1.40Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C14 | C28 | sing | 1.51Å | 1.53Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| C18 | N21 | sing | 1.47Å | 1.46Å | |
| C18 | H118 | sing | 1.09Å | 1.10Å | |
| C18 | H218 | sing | 1.09Å | 1.10Å | |
| C19 | H119 | sing | 1.09Å | 1.10Å | |
| C19 | H219 | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | H120 | sing | 1.09Å | 1.10Å | |
| C20 | H220 | sing | 1.09Å | 1.10Å | |
| N21 | C20 | sing | 1.47Å | 1.55Å | |
| N21 | C22 | sing | 1.47Å | 1.55Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C22 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H123 | sing | 1.09Å | 1.10Å | |
| C23 | H223 | sing | 1.09Å | 1.10Å | |
| O24 | C19 | sing | 1.43Å | 1.56Å | |
| O24 | C23 | sing | 1.43Å | 1.55Å | |
| C25 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N26 | C25 | doub | 1.32Å | 1.43Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.43Å | Aromatic |
| C27 | N26 | sing | 1.32Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.39Å | 1.43Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.43Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 119.4° | 120.1° |
| C1 | C2 | N15 | 119.5° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.2° |
| C2 | C1 | C6 | 121.2° | 119.9° |
| H1 | C1 | C6 | 119.4° | 120.0° |
| N15 | C2 | C3 | 120.5° | 119.9° |
| C2 | N15 | C16 | 122.4° | 120.0° |
| C2 | N15 | HN15 | 105.3° | 120.0° |
| N10 | C3 | C2 | 121.2° | 119.8° |
| N10 | C3 | C4 | 119.7° | 119.8° |
| C3 | N10 | O12 | 119.1° | 120.0° |
| C3 | N10 | O11 | 117.9° | 120.0° |
| C2 | C3 | C4 | 119.1° | 120.4° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| H4 | C4 | C5 | 119.5° | 119.9° |
| C4 | C5 | C6 | 119.5° | 119.7° |
| C4 | C5 | C7 | 119.5° | 120.1° |
| C5 | C6 | C1 | 119.2° | 119.6° |
| C6 | C5 | C7 | 121.0° | 120.1° |
| C5 | C6 | N13 | 120.2° | 120.2° |
| C1 | C6 | N13 | 120.6° | 120.2° |
| C5 | C7 | N8 | 115.9° | 120.0° |
| C5 | C7 | O9 | 124.2° | 120.1° |
| C7 | N8 | H1N8 | 120.0° | 120.0° |
| C7 | N8 | H2N8 | 120.0° | 120.0° |
| N8 | C7 | O9 | 119.9° | 119.9° |
| H1N8 | N8 | H2N8 | 120.0° | 120.0° |
| O12 | N10 | O11 | 123.0° | 120.0° |
| C6 | N13 | C14 | 124.0° | 120.0° |
| C6 | N13 | HN13 | 104.9° | 120.0° |
| C14 | N13 | HN13 | 104.9° | 120.0° |
| N13 | C14 | C28 | 110.9° | 109.5° |
| N13 | C14 | H114 | 109.0° | 109.5° |
| N13 | C14 | H214 | 109.0° | 109.4° |
| C28 | C14 | H114 | 109.0° | 109.5° |
| C28 | C14 | H214 | 109.0° | 109.5° |
| C14 | C28 | C27 | 120.8° | 120.4° |
| C14 | C28 | C29 | 119.5° | 120.4° |
| H114 | C14 | H214 | 109.9° | 109.5° |
| C16 | N15 | HN15 | 105.4° | 120.0° |
| N15 | C16 | C17 | 107.8° | 109.4° |
| N15 | C16 | H116 | 110.0° | 109.5° |
| N15 | C16 | H216 | 110.0° | 109.5° |
| C17 | C16 | H116 | 110.0° | 109.5° |
| C17 | C16 | H216 | 110.0° | 109.5° |
| C16 | C17 | C18 | 110.6° | 109.5° |
| C16 | C17 | H117 | 109.1° | 109.4° |
| C16 | C17 | H217 | 109.1° | 109.5° |
| H116 | C16 | H216 | 108.9° | 109.5° |
| C18 | C17 | H117 | 109.1° | 109.5° |
| C18 | C17 | H217 | 109.1° | 109.5° |
| C17 | C18 | N21 | 106.4° | 109.4° |
| C17 | C18 | H118 | 110.5° | 109.4° |
| C17 | C18 | H218 | 110.5° | 109.5° |
| H117 | C17 | H217 | 109.8° | 109.5° |
| N21 | C18 | H118 | 110.5° | 109.5° |
| N21 | C18 | H218 | 110.5° | 109.5° |
| C18 | N21 | C20 | 110.6° | 111.0° |
| C18 | N21 | C22 | 109.7° | 111.1° |
| H118 | C18 | H218 | 108.4° | 109.5° |
| H119 | C19 | H219 | 109.9° | 109.5° |
| H119 | C19 | C20 | 109.1° | 109.5° |
| H119 | C19 | O24 | 109.0° | 109.5° |
| H219 | C19 | C20 | 109.0° | 109.5° |
| H219 | C19 | O24 | 109.0° | 109.5° |
| C19 | C20 | H120 | 109.3° | 109.5° |
| C19 | C20 | H220 | 109.3° | 109.5° |
| C19 | C20 | N21 | 109.9° | 109.2° |
| C20 | C19 | O24 | 110.8° | 109.3° |
| H120 | C20 | H220 | 109.6° | 109.5° |
| H120 | C20 | N21 | 109.3° | 109.5° |
| H220 | C20 | N21 | 109.3° | 109.5° |
| C20 | N21 | C22 | 111.7° | 110.7° |
| N21 | C22 | C23 | 110.3° | 109.3° |
| N21 | C22 | H122 | 109.2° | 109.5° |
| N21 | C22 | H222 | 109.2° | 109.5° |
| C23 | C22 | H122 | 109.2° | 109.5° |
| C23 | C22 | H222 | 109.2° | 109.5° |
| C22 | C23 | H123 | 109.2° | 109.5° |
| C22 | C23 | H223 | 109.2° | 109.5° |
| C22 | C23 | O24 | 110.4° | 109.3° |
| H122 | C22 | H222 | 109.7° | 109.5° |
| H123 | C23 | H223 | 109.8° | 109.5° |
| H123 | C23 | O24 | 109.2° | 109.4° |
| H223 | C23 | O24 | 109.2° | 109.6° |
| C19 | O24 | C23 | 111.9° | 113.8° |
| C30 | C25 | H25 | 120.1° | 119.6° |
| C30 | C25 | N26 | 119.8° | 120.8° |
| C25 | C30 | C29 | 119.5° | 119.2° |
| C25 | C30 | H30 | 120.2° | 120.4° |
| H25 | C25 | N26 | 120.1° | 119.6° |
| C25 | N26 | C27 | 120.8° | 121.7° |
| C28 | C27 | N26 | 119.4° | 120.8° |
| C28 | C27 | H27 | 120.3° | 119.6° |
| C27 | C28 | C29 | 119.8° | 119.1° |
| N26 | C27 | H27 | 120.3° | 119.6° |
| C28 | C29 | C30 | 120.7° | 118.4° |
| C28 | C29 | H29 | 119.6° | 120.8° |
| C30 | C29 | H29 | 119.6° | 120.8° |
| C29 | C30 | H30 | 120.2° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.8° |
| C1 | C2 | N15 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | N10 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.1° |
| C2 | C1 | C6 | C5 | 0.4° | 0.5° |
| C2 | C1 | C6 | N13 | 179.7° | 180.0° |
| C1 | C2 | N15 | C16 | 54.9° | 4.6° |
| C1 | C2 | N15 | HN15 | 65.1° | 175.4° |
| H1 | C1 | C2 | N15 | 0.3° | 0.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C6 | C5 | 179.6° | 179.7° |
| H1 | C1 | C6 | N13 | 0.3° | 0.3° |
| N15 | C2 | C3 | N10 | 0.6° | 0.1° |
| N15 | C2 | C3 | C4 | 179.3° | 179.9° |
| N15 | C2 | C1 | C6 | 179.7° | 179.8° |
| C2 | N15 | C16 | HN15 | 120.0° | 180.0° |
| C2 | N15 | C16 | C17 | 109.8° | 180.0° |
| C2 | N15 | C16 | H116 | 130.2° | 59.9° |
| C2 | N15 | C16 | H216 | 10.2° | 60.0° |
| N10 | C3 | C2 | C4 | 179.9° | 179.9° |
| N10 | C3 | C4 | H4 | 0.3° | 0.1° |
| N10 | C3 | C4 | C5 | 179.7° | 179.9° |
| C3 | N10 | O12 | O11 | 179.5° | 179.9° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | N10 | O12 | 0.2° | 142.1° |
| C2 | C3 | N10 | O11 | 179.8° | 38.0° |
| C3 | C2 | N15 | C16 | 125.2° | 175.5° |
| C3 | C2 | N15 | HN15 | 114.8° | 4.5° |
| C3 | C4 | H4 | C5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C7 | 179.6° | 179.9° |
| C4 | C3 | N10 | O12 | 179.9° | 37.8° |
| C4 | C3 | N10 | O11 | 0.4° | 142.2° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 179.7° | 179.7° |
| C4 | C5 | C6 | C1 | 0.6° | 0.5° |
| C4 | C5 | C7 | N8 | 32.1° | 5.7° |
| C4 | C5 | C7 | O9 | 149.7° | 174.2° |
| C4 | C5 | C6 | N13 | 179.5° | 180.0° |
| C5 | C6 | C1 | N13 | 179.9° | 179.5° |
| C6 | C5 | C7 | N8 | 147.6° | 174.0° |
| C6 | C5 | C7 | O9 | 30.6° | 6.1° |
| C5 | C6 | N13 | C14 | 179.9° | 174.6° |
| C5 | C6 | N13 | HN13 | 59.9° | 5.3° |
| C1 | C6 | C5 | C7 | 179.1° | 179.8° |
| C1 | C6 | N13 | C14 | 0.1° | 6.0° |
| C1 | C6 | N13 | HN13 | 120.1° | 174.1° |
| C5 | C7 | N8 | O9 | 178.2° | 179.9° |
| C5 | C7 | N8 | H1N8 | 178.2° | 0.1° |
| C5 | C7 | N8 | H2N8 | 1.8° | 180.0° |
| C7 | C5 | C6 | N13 | 0.8° | 0.3° |
| C7 | N8 | H1N8 | H2N8 | 180.0° | 179.9° |
| H1N8 | N8 | C7 | O9 | 0.0° | 180.0° |
| H2N8 | N8 | C7 | O9 | 180.0° | 0.1° |
| C6 | N13 | C14 | HN13 | 120.0° | 179.9° |
| C6 | N13 | C14 | C28 | 78.3° | 180.0° |
| C6 | N13 | C14 | H114 | 161.7° | 60.0° |
| C6 | N13 | C14 | H214 | 41.7° | 60.0° |
| N13 | C14 | C28 | H114 | 120.0° | 120.0° |
| N13 | C14 | C28 | H214 | 120.0° | 120.0° |
| N13 | C14 | H114 | H214 | 119.4° | 120.0° |
| N13 | C14 | C28 | C27 | 47.5° | 90.0° |
| N13 | C14 | C28 | C29 | 132.2° | 90.0° |
| HN13 | N13 | C14 | C28 | 41.7° | 0.0° |
| HN13 | N13 | C14 | H114 | 78.3° | 120.0° |
| HN13 | N13 | C14 | H214 | 161.7° | 120.0° |
| C28 | C14 | H114 | H214 | 119.4° | 120.0° |
| C14 | C28 | C27 | C29 | 179.7° | 180.0° |
| C14 | C28 | C27 | N26 | 179.7° | 180.0° |
| C14 | C28 | C27 | H27 | 0.3° | 0.0° |
| C14 | C28 | C29 | C30 | 179.7° | 180.0° |
| C14 | C28 | C29 | H29 | 0.3° | 0.0° |
| H114 | C14 | C28 | C27 | 72.4° | 30.0° |
| H114 | C14 | C28 | C29 | 107.9° | 150.0° |
| H214 | C14 | C28 | C27 | 167.6° | 150.0° |
| H214 | C14 | C28 | C29 | 12.1° | 29.9° |
| N15 | C16 | C17 | H116 | 120.0° | 120.0° |
| N15 | C16 | C17 | H216 | 120.0° | 120.0° |
| N15 | C16 | H116 | H216 | 120.7° | 120.0° |
| N15 | C16 | C17 | C18 | 172.1° | 180.0° |
| N15 | C16 | C17 | H117 | 52.1° | 60.0° |
| N15 | C16 | C17 | H217 | 67.9° | 60.0° |
| HN15 | N15 | C16 | C17 | 10.2° | 0.0° |
| HN15 | N15 | C16 | H116 | 109.8° | 120.0° |
| HN15 | N15 | C16 | H216 | 130.2° | 120.0° |
| C17 | C16 | H116 | H216 | 120.7° | 120.0° |
| C16 | C17 | C18 | H117 | 120.0° | 120.0° |
| C16 | C17 | C18 | H217 | 120.0° | 120.0° |
| C16 | C17 | H117 | H217 | 119.5° | 120.0° |
| C16 | C17 | C18 | N21 | 179.8° | 180.0° |
| C16 | C17 | C18 | H118 | 60.2° | 60.0° |
| C16 | C17 | C18 | H218 | 59.8° | 60.0° |
| H116 | C16 | C17 | C18 | 67.9° | 60.0° |
| H116 | C16 | C17 | H117 | 172.1° | 180.0° |
| H116 | C16 | C17 | H217 | 52.1° | 60.0° |
| H216 | C16 | C17 | C18 | 52.1° | 60.0° |
| H216 | C16 | C17 | H117 | 67.9° | 60.0° |
| H216 | C16 | C17 | H217 | 172.1° | 180.0° |
| C18 | C17 | H117 | H217 | 119.5° | 120.0° |
| C17 | C18 | N21 | H118 | 120.0° | 119.9° |
| C17 | C18 | N21 | H218 | 120.0° | 120.0° |
| C17 | C18 | H118 | H218 | 121.3° | 120.0° |
| C17 | C18 | N21 | C20 | 138.9° | 170.0° |
| C17 | C18 | N21 | C22 | 97.4° | 66.4° |
| H117 | C17 | C18 | N21 | 59.8° | 60.1° |
| H117 | C17 | C18 | H118 | 179.8° | 180.0° |
| H117 | C17 | C18 | H218 | 60.2° | 60.0° |
| H217 | C17 | C18 | N21 | 60.2° | 60.0° |
| H217 | C17 | C18 | H118 | 59.8° | 60.0° |
| H217 | C17 | C18 | H218 | 179.8° | 180.0° |
| N21 | C18 | H118 | H218 | 121.3° | 120.1° |
| C18 | N21 | C20 | C19 | 179.9° | 177.6° |
| C18 | N21 | C20 | H120 | 59.9° | 57.7° |
| C18 | N21 | C20 | H220 | 60.1° | 62.5° |
| C18 | N21 | C20 | C22 | 122.5° | 123.8° |
| C18 | N21 | C22 | C23 | 179.5° | 177.6° |
| C18 | N21 | C22 | H122 | 59.5° | 57.7° |
| C18 | N21 | C22 | H222 | 60.5° | 62.4° |
| H118 | C18 | N21 | C20 | 101.1° | 70.1° |
| H118 | C18 | N21 | C22 | 22.6° | 53.5° |
| H218 | C18 | N21 | C20 | 18.9° | 50.0° |
| H218 | C18 | N21 | C22 | 142.6° | 173.6° |
| H119 | C19 | H219 | C20 | 119.5° | 120.1° |
| H119 | C19 | H219 | O24 | 119.4° | 120.1° |
| H119 | C19 | C20 | O24 | 120.0° | 120.0° |
| H119 | C19 | C20 | H120 | 119.1° | 63.3° |
| H119 | C19 | C20 | H220 | 0.9° | 56.8° |
| H119 | C19 | C20 | N21 | 120.9° | 176.8° |
| H119 | C19 | O24 | C23 | 64.0° | 178.6° |
| H219 | C19 | C20 | O24 | 120.0° | 119.9° |
| H219 | C19 | C20 | H120 | 0.9° | 56.8° |
| H219 | C19 | C20 | H220 | 120.9° | 176.9° |
| H219 | C19 | C20 | N21 | 119.1° | 63.1° |
| H219 | C19 | O24 | C23 | 176.0° | 61.3° |
| C19 | C20 | H120 | H220 | 119.8° | 120.1° |
| C19 | C20 | H120 | N21 | 120.4° | 119.8° |
| C19 | C20 | H220 | N21 | 120.4° | 119.8° |
| C19 | C20 | N21 | C22 | 57.6° | 58.6° |
| C20 | C19 | O24 | C23 | 56.0° | 58.6° |
| H120 | C20 | H220 | N21 | 119.8° | 120.2° |
| H120 | C20 | N21 | C22 | 177.6° | 178.5° |
| H120 | C20 | C19 | O24 | 120.9° | 176.7° |
| H220 | C20 | N21 | C22 | 62.4° | 61.3° |
| H220 | C20 | C19 | O24 | 119.1° | 63.1° |
| C20 | N21 | C22 | C23 | 57.5° | 58.6° |
| C20 | N21 | C22 | H122 | 177.5° | 178.6° |
| C20 | N21 | C22 | H222 | 62.5° | 61.4° |
| N21 | C20 | C19 | O24 | 0.9° | 56.8° |
| N21 | C22 | C23 | H122 | 120.0° | 119.9° |
| N21 | C22 | C23 | H222 | 120.0° | 120.0° |
| N21 | C22 | H122 | H222 | 119.7° | 120.1° |
| N21 | C22 | C23 | H123 | 119.8° | 63.1° |
| N21 | C22 | C23 | H223 | 120.2° | 176.9° |
| N21 | C22 | C23 | O24 | 0.2° | 56.8° |
| C23 | C22 | H122 | H222 | 119.6° | 120.1° |
| C22 | C23 | H123 | H223 | 119.7° | 120.1° |
| C22 | C23 | H123 | O24 | 120.7° | 119.8° |
| C22 | C23 | H223 | O24 | 120.7° | 119.9° |
| C22 | C23 | O24 | C19 | 56.1° | 58.6° |
| H122 | C22 | C23 | H123 | 0.3° | 56.9° |
| H122 | C22 | C23 | H223 | 119.8° | 63.2° |
| H122 | C22 | C23 | O24 | 120.2° | 176.8° |
| H222 | C22 | C23 | H123 | 120.2° | 177.0° |
| H222 | C22 | C23 | H223 | 0.2° | 56.9° |
| H222 | C22 | C23 | O24 | 119.8° | 63.2° |
| H123 | C23 | H223 | O24 | 119.6° | 120.0° |
| H123 | C23 | O24 | C19 | 176.1° | 61.3° |
| H223 | C23 | O24 | C19 | 63.9° | 178.6° |
| C30 | C25 | H25 | N26 | 180.0° | 179.7° |
| C30 | C25 | N26 | C27 | 0.0° | 0.0° |
| C25 | C30 | C29 | C28 | 0.0° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.8° |
| C25 | C30 | C29 | H29 | 180.0° | 180.0° |
| H25 | C25 | N26 | C27 | 180.0° | 179.7° |
| H25 | C25 | C30 | C29 | 180.0° | 179.8° |
| H25 | C25 | C30 | H30 | 0.0° | 0.0° |
| C25 | N26 | C27 | C28 | 0.0° | 0.0° |
| C25 | N26 | C27 | H27 | 180.0° | 180.0° |
| N26 | C25 | C30 | C29 | 0.0° | 0.0° |
| N26 | C25 | C30 | H30 | 180.0° | 179.8° |
| C28 | C27 | N26 | H27 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C27 | C28 | C29 | H29 | 180.0° | 180.0° |
| N26 | C27 | C28 | C29 | 0.0° | 0.0° |
| H27 | C27 | C28 | C29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | H30 | 180.0° | 179.8° |
| H29 | C29 | C30 | H30 | 0.0° | 0.2° |
