KRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C1 | sing | 1.46Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C9 | N8 | sing | 1.34Å | 1.35Å | |
| N8 | C13 | sing | 1.38Å | 1.42Å | |
| N10 | C9 | sing | 1.34Å | 1.37Å | |
| O29 | C9 | doub | 1.22Å | 1.24Å | |
| N10 | C11 | sing | 1.35Å | 1.36Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| O28 | C11 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | sing | 1.47Å | 1.53Å | |
| C12 | C25 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.36Å | 1.42Å | |
| C13 | C14 | sing | 1.48Å | 1.52Å | |
| C14 | O15 | doub | 1.21Å | 1.24Å | |
| C14 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | C23 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C21 | sing | 1.40Å | 1.46Å | Aromatic |
| C18 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | N20 | trip | 1.14Å | 1.16Å | |
| C22 | C21 | doub | 1.38Å | 1.45Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C24 | sing | 1.51Å | 1.53Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C27 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.53Å | 1.56Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | 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) |
| N8 | C1 | C2 | 112.2° | 109.5° |
| N8 | C1 | H1 | 108.6° | 109.5° |
| N8 | C1 | H1A | 108.6° | 109.5° |
| C1 | N8 | C9 | 116.5° | 119.4° |
| C1 | N8 | C13 | 122.9° | 119.4° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.6° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.5° | 109.4° |
| H1 | C1 | H1A | 110.3° | 109.4° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| C9 | N8 | C13 | 120.6° | 121.2° |
| N8 | C9 | N10 | 120.0° | 121.8° |
| N8 | C9 | O29 | 122.2° | 119.1° |
| N8 | C13 | C12 | 122.3° | 119.4° |
| N8 | C13 | C14 | 115.5° | 120.3° |
| N10 | C9 | O29 | 117.7° | 119.1° |
| C9 | N10 | C11 | 124.3° | 120.4° |
| C9 | N10 | HN10 | 117.8° | 119.8° |
| C11 | N10 | HN10 | 117.9° | 119.8° |
| N10 | C11 | O28 | 119.7° | 120.6° |
| N10 | C11 | C12 | 118.4° | 118.8° |
| O28 | C11 | C12 | 121.9° | 120.6° |
| C11 | C12 | C25 | 120.4° | 120.8° |
| C11 | C12 | C13 | 114.3° | 118.4° |
| C25 | C12 | C13 | 125.3° | 120.8° |
| C12 | C25 | C27 | 112.5° | 109.5° |
| C12 | C25 | C26 | 109.6° | 109.4° |
| C12 | C25 | H25 | 107.7° | 109.4° |
| C12 | C13 | C14 | 122.3° | 120.3° |
| C13 | C14 | O15 | 113.9° | 120.0° |
| C13 | C14 | C16 | 127.4° | 120.0° |
| O15 | C14 | C16 | 118.7° | 120.0° |
| C14 | C16 | C23 | 123.8° | 120.1° |
| C14 | C16 | C17 | 116.6° | 120.1° |
| C23 | C16 | C17 | 119.5° | 119.8° |
| C16 | C23 | C22 | 120.5° | 120.1° |
| C16 | C23 | H23 | 119.7° | 119.9° |
| C16 | C17 | C18 | 121.4° | 119.6° |
| C16 | C17 | H17 | 119.3° | 120.2° |
| C18 | C17 | H17 | 119.3° | 120.2° |
| C17 | C18 | C21 | 119.7° | 119.9° |
| C17 | C18 | C19 | 117.5° | 120.1° |
| C21 | C18 | C19 | 122.8° | 120.0° |
| C18 | C21 | C22 | 119.5° | 120.1° |
| C18 | C21 | H21 | 120.2° | 119.9° |
| C18 | C19 | N20 | 178.3° | 180.0° |
| C22 | C21 | H21 | 120.2° | 119.9° |
| C21 | C22 | C23 | 119.3° | 120.4° |
| C21 | C22 | C24 | 121.9° | 119.8° |
| C23 | C22 | C24 | 118.8° | 119.8° |
| C22 | C23 | H23 | 119.8° | 119.9° |
| C22 | C24 | H24 | 109.5° | 109.5° |
| C22 | C24 | H24A | 109.5° | 109.5° |
| C22 | C24 | H24B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.4° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| C27 | C25 | C26 | 110.6° | 109.5° |
| C27 | C25 | H25 | 106.6° | 109.5° |
| C25 | C27 | H27 | 109.5° | 109.4° |
| C25 | C27 | H27A | 109.5° | 109.5° |
| C25 | C27 | H27B | 109.5° | 109.5° |
| C26 | C25 | H25 | 109.7° | 109.5° |
| C25 | C26 | H26 | 109.5° | 109.4° |
| C25 | C26 | H26A | 109.5° | 109.4° |
| C25 | C26 | H26B | 109.5° | 109.5° |
| H26 | C26 | H26A | 109.4° | 109.5° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C1 | C2 | H1 | 120.0° | 120.0° |
| N8 | C1 | C2 | H1A | 120.0° | 120.0° |
| N8 | C1 | H1 | H1A | 118.9° | 120.0° |
| N8 | C1 | C2 | H2 | 180.0° | 180.0° |
| N8 | C1 | C2 | H2A | 60.0° | 59.9° |
| N8 | C1 | C2 | H2B | 60.0° | 60.0° |
| C1 | N8 | C9 | C13 | 179.3° | 179.8° |
| C1 | N8 | C9 | N10 | 179.5° | 180.0° |
| C1 | N8 | C9 | O29 | 0.3° | 0.0° |
| C1 | N8 | C13 | C12 | 179.7° | 179.7° |
| C1 | N8 | C13 | C14 | 0.3° | 0.0° |
| C2 | C1 | H1 | H1A | 118.9° | 120.0° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | C1 | N8 | C9 | 82.7° | 81.2° |
| C2 | C1 | N8 | C13 | 96.5° | 98.5° |
| H1 | C1 | C2 | H2 | 60.0° | 60.0° |
| H1 | C1 | C2 | H2A | 180.0° | 60.1° |
| H1 | C1 | C2 | H2B | 60.0° | 180.0° |
| H1 | C1 | N8 | C9 | 157.2° | 158.8° |
| H1 | C1 | N8 | C13 | 23.5° | 21.5° |
| H1A | C1 | C2 | H2 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2A | 60.0° | 180.0° |
| H1A | C1 | C2 | H2B | 180.0° | 60.0° |
| H1A | C1 | N8 | C9 | 37.3° | 38.8° |
| H1A | C1 | N8 | C13 | 143.5° | 141.4° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| N8 | C9 | N10 | O29 | 179.3° | 179.9° |
| N8 | C9 | N10 | C11 | 0.9° | 0.0° |
| N8 | C9 | N10 | HN10 | 179.1° | 180.0° |
| C9 | N8 | C13 | C12 | 1.1° | 0.6° |
| C9 | N8 | C13 | C14 | 179.5° | 179.7° |
| C13 | N8 | C9 | N10 | 1.2° | 0.3° |
| C13 | N8 | C9 | O29 | 179.6° | 179.8° |
| N8 | C13 | C12 | C11 | 0.6° | 0.6° |
| N8 | C13 | C12 | C25 | 180.0° | 179.8° |
| N8 | C13 | C12 | C14 | 179.3° | 179.7° |
| N8 | C13 | C14 | O15 | 71.3° | 68.2° |
| N8 | C13 | C14 | C16 | 107.4° | 111.8° |
| C9 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C9 | N10 | C11 | O28 | 180.0° | 180.0° |
| C9 | N10 | C11 | C12 | 0.4° | 0.0° |
| O29 | C9 | N10 | C11 | 179.9° | 179.9° |
| O29 | C9 | N10 | HN10 | 0.2° | 0.1° |
| N10 | C11 | O28 | C12 | 179.7° | 179.9° |
| N10 | C11 | C12 | C25 | 179.6° | 180.0° |
| N10 | C11 | C12 | C13 | 0.2° | 0.3° |
| HN10 | N10 | C11 | O28 | 0.1° | 0.0° |
| HN10 | N10 | C11 | C12 | 179.6° | 180.0° |
| O28 | C11 | C12 | C25 | 0.7° | 0.1° |
| O28 | C11 | C12 | C13 | 179.9° | 179.7° |
| C11 | C12 | C25 | C13 | 179.3° | 179.6° |
| C11 | C12 | C13 | C14 | 179.9° | 179.7° |
| C11 | C12 | C25 | C27 | 56.0° | 62.4° |
| C11 | C12 | C25 | C26 | 67.4° | 57.6° |
| C11 | C12 | C25 | H25 | 173.2° | 177.5° |
| C25 | C12 | C13 | C14 | 0.7° | 0.1° |
| C12 | C25 | C27 | C26 | 122.9° | 120.0° |
| C12 | C25 | C27 | H25 | 117.9° | 120.0° |
| C12 | C25 | C26 | H25 | 118.1° | 119.9° |
| C12 | C25 | C26 | H26 | 180.0° | 66.6° |
| C12 | C25 | C26 | H26A | 60.0° | 173.5° |
| C12 | C25 | C26 | H26B | 60.0° | 53.4° |
| C12 | C25 | C27 | H27 | 180.0° | 63.3° |
| C12 | C25 | C27 | H27A | 60.0° | 176.7° |
| C12 | C25 | C27 | H27B | 60.0° | 56.6° |
| C12 | C13 | C14 | O15 | 109.4° | 112.1° |
| C12 | C13 | C14 | C16 | 72.0° | 67.8° |
| C13 | C12 | C25 | C27 | 123.3° | 117.2° |
| C13 | C12 | C25 | C26 | 113.2° | 122.8° |
| C13 | C12 | C25 | H25 | 6.1° | 2.9° |
| C13 | C14 | O15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C16 | C23 | 2.1° | 172.7° |
| C13 | C14 | C16 | C17 | 178.3° | 7.0° |
| O15 | C14 | C16 | C23 | 179.3° | 7.3° |
| O15 | C14 | C16 | C17 | 0.3° | 173.0° |
| C14 | C16 | C23 | C17 | 179.6° | 179.8° |
| C14 | C16 | C17 | C18 | 179.1° | 180.0° |
| C14 | C16 | C17 | H17 | 0.9° | 0.1° |
| C14 | C16 | C23 | C22 | 179.6° | 179.7° |
| C14 | C16 | C23 | H23 | 0.4° | 0.0° |
| C23 | C16 | C17 | C18 | 1.3° | 0.3° |
| C23 | C16 | C17 | H17 | 178.7° | 179.8° |
| C16 | C23 | C22 | C21 | 0.3° | 0.5° |
| C16 | C23 | C22 | H23 | 180.0° | 179.7° |
| C16 | C23 | C22 | C24 | 179.9° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C21 | 1.1° | 0.0° |
| C16 | C17 | C18 | C19 | 179.0° | 180.0° |
| C17 | C16 | C23 | C22 | 0.8° | 0.5° |
| C17 | C16 | C23 | H23 | 179.2° | 179.7° |
| C17 | C18 | C21 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | N20 | 1.5° | 66.2° |
| C17 | C18 | C21 | C22 | 0.5° | 0.0° |
| C17 | C18 | C21 | H21 | 179.5° | 179.9° |
| H17 | C17 | C18 | C21 | 178.8° | 179.9° |
| H17 | C17 | C18 | C19 | 1.1° | 0.1° |
| C21 | C18 | C19 | N20 | 178.4° | 113.7° |
| C18 | C21 | C22 | H21 | 180.0° | 180.0° |
| C18 | C21 | C22 | C23 | 0.1° | 0.3° |
| C18 | C21 | C22 | C24 | 179.8° | 180.0° |
| C19 | C18 | C21 | C22 | 179.6° | 180.0° |
| C19 | C18 | C21 | H21 | 0.4° | 0.0° |
| C21 | C22 | C23 | C24 | 179.7° | 179.7° |
| C21 | C22 | C23 | H23 | 179.8° | 179.7° |
| C21 | C22 | C24 | H24 | 89.8° | 90.0° |
| C21 | C22 | C24 | H24A | 150.2° | 150.0° |
| C21 | C22 | C24 | H24B | 30.2° | 30.0° |
| H21 | C21 | C22 | C23 | 179.9° | 179.7° |
| H21 | C21 | C22 | C24 | 0.2° | 0.0° |
| C23 | C22 | C24 | H24 | 89.8° | 89.7° |
| C23 | C22 | C24 | H24A | 30.1° | 30.3° |
| C23 | C22 | C24 | H24B | 150.2° | 150.3° |
| C24 | C22 | C23 | H23 | 0.1° | 0.0° |
| C22 | C24 | H24 | H24A | 120.0° | 120.0° |
| C22 | C24 | H24 | H24B | 120.0° | 120.1° |
| C22 | C24 | H24A | H24B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 119.9° | 120.0° |
| C27 | C25 | C26 | H25 | 117.3° | 120.1° |
| C27 | C25 | C26 | H26 | 55.4° | 53.5° |
| C27 | C25 | C26 | H26A | 64.6° | 66.5° |
| C27 | C25 | C26 | H26B | 175.4° | 173.5° |
| C25 | C27 | H27 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27B | 120.0° | 120.0° |
| C25 | C27 | H27A | H27B | 120.0° | 120.0° |
| C25 | C26 | H26 | H26A | 120.0° | 119.9° |
| C25 | C26 | H26 | H26B | 120.0° | 120.0° |
| C25 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C25 | C27 | H27 | 57.1° | 176.7° |
| C26 | C25 | C27 | H27A | 177.1° | 56.7° |
| C26 | C25 | C27 | H27B | 62.9° | 63.3° |
| H25 | C25 | C26 | H26 | 62.0° | 173.5° |
| H25 | C25 | C26 | H26A | 178.1° | 53.6° |
| H25 | C25 | C26 | H26B | 58.1° | 66.5° |
| H25 | C25 | C27 | H27 | 62.2° | 56.7° |
| H25 | C25 | C27 | H27A | 57.8° | 63.3° |
| H25 | C25 | C27 | H27B | 177.9° | 176.6° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
