KVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C1 | doub | 1.32Å | 1.39Å | Aromatic |
| O7 | C1 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N17 | sing | 1.39Å | 1.40Å | |
| C4 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | C5 | sing | 1.48Å | 1.49Å | |
| N6 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | O7 | sing | 1.42Å | 1.44Å | |
| C18 | C8 | sing | 1.52Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | H8 | sing | 1.11Å | 1.10Å | |
| C10 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C10 | sing | 1.46Å | 1.49Å | |
| C10 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | F16 | sing | 1.35Å | 1.33Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O33 | C15 | doub | 1.23Å | 1.23Å | |
| N31 | C15 | sing | 1.36Å | 1.43Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.42Å | 1.47Å | Aromatic |
| C19 | C28 | sing | 1.43Å | 1.42Å | |
| C19 | C24 | doub | 1.38Å | 1.35Å | Aromatic |
| C21 | C20 | doub | 1.35Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.41Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N25 | C22 | doub | 1.33Å | 1.31Å | Aromatic |
| C22 | N23 | sing | 1.37Å | 1.41Å | Aromatic |
| N23 | C24 | sing | 1.36Å | 1.42Å | Aromatic |
| N23 | C27 | sing | 1.37Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N25 | C26 | sing | 1.34Å | 1.38Å | Aromatic |
| C26 | C30 | sing | 1.50Å | 1.50Å | |
| C26 | C27 | doub | 1.37Å | 1.41Å | Aromatic |
| C28 | N29 | trip | 1.14Å | 1.16Å | |
| N31 | C30 | sing | 1.48Å | 1.50Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C32 | N31 | sing | 1.47Å | 1.48Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C1 | O7 | 121.8° | 118.8° |
| N6 | C1 | C2 | 121.9° | 119.8° |
| C1 | N6 | C5 | 118.4° | 120.2° |
| O7 | C1 | C2 | 116.2° | 121.4° |
| C1 | O7 | C8 | 118.8° | 120.1° |
| C1 | C2 | N3 | 119.2° | 119.8° |
| C1 | C2 | N17 | 121.3° | 120.0° |
| N3 | C2 | N17 | 119.5° | 120.2° |
| C2 | N3 | C4 | 118.7° | 120.7° |
| C2 | N17 | HN17 | 109.5° | 120.0° |
| C2 | N17 | HN1A | 109.5° | 120.0° |
| N3 | C4 | C5 | 123.1° | 119.8° |
| N3 | C4 | H4 | 118.5° | 119.7° |
| C5 | C4 | H4 | 118.5° | 120.5° |
| C4 | C5 | C27 | 124.5° | 121.6° |
| C4 | C5 | N6 | 118.7° | 119.7° |
| C27 | C5 | N6 | 116.8° | 118.6° |
| C5 | C27 | N23 | 126.1° | 126.7° |
| C5 | C27 | C26 | 130.7° | 126.4° |
| O7 | C8 | C18 | 106.0° | 112.4° |
| O7 | C8 | C9 | 112.1° | 110.5° |
| O7 | C8 | H8 | 110.1° | 107.7° |
| C18 | C8 | C9 | 110.7° | 112.1° |
| C18 | C8 | H8 | 109.0° | 107.4° |
| C8 | C18 | H18 | 109.5° | 109.5° |
| C8 | C18 | H18A | 109.5° | 109.5° |
| C8 | C18 | H18B | 109.5° | 109.5° |
| C9 | C8 | H8 | 108.8° | 106.4° |
| C8 | C9 | C10 | 122.9° | 124.3° |
| C8 | C9 | C14 | 120.1° | 115.8° |
| C10 | C9 | C14 | 117.0° | 119.8° |
| C9 | C10 | C15 | 122.3° | 126.8° |
| C9 | C10 | C11 | 121.3° | 118.4° |
| C9 | C14 | C13 | 120.6° | 121.3° |
| C9 | C14 | H14 | 119.7° | 118.9° |
| C15 | C10 | C11 | 116.4° | 114.8° |
| C10 | C15 | O33 | 114.5° | 116.4° |
| C10 | C15 | N31 | 120.3° | 128.3° |
| C10 | C11 | C12 | 120.2° | 121.1° |
| C10 | C11 | H11 | 119.9° | 119.2° |
| C12 | C11 | H11 | 119.9° | 119.6° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C11 | C12 | H12 | 120.4° | 120.4° |
| C13 | C12 | H12 | 120.3° | 119.6° |
| C12 | C13 | C14 | 121.5° | 119.3° |
| C12 | C13 | F16 | 119.1° | 120.5° |
| C14 | C13 | F16 | 119.4° | 120.2° |
| C13 | C14 | H14 | 119.7° | 119.9° |
| O33 | C15 | N31 | 125.2° | 115.3° |
| C15 | N31 | C30 | 125.5° | 111.6° |
| C15 | N31 | C32 | 116.6° | 124.3° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.4° | 109.5° |
| C20 | C19 | C28 | 122.1° | 120.3° |
| C20 | C19 | C24 | 118.4° | 119.6° |
| C19 | C20 | C21 | 121.6° | 119.5° |
| C19 | C20 | H20 | 119.2° | 120.0° |
| C28 | C19 | C24 | 119.5° | 120.1° |
| C19 | C28 | N29 | 177.8° | 180.0° |
| C19 | C24 | N23 | 120.9° | 120.7° |
| C19 | C24 | H24 | 119.6° | 119.8° |
| C21 | C20 | H20 | 119.2° | 120.5° |
| C20 | C21 | C22 | 119.7° | 119.8° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C22 | C21 | H21 | 120.1° | 120.2° |
| C21 | C22 | N25 | 130.9° | 131.7° |
| C21 | C22 | N23 | 117.6° | 120.1° |
| N25 | C22 | N23 | 111.5° | 108.2° |
| C22 | N25 | C26 | 106.1° | 109.6° |
| C22 | N23 | C24 | 121.7° | 120.3° |
| C22 | N23 | C27 | 107.1° | 107.1° |
| C24 | N23 | C27 | 131.1° | 132.6° |
| N23 | C24 | H24 | 119.5° | 119.5° |
| N23 | C27 | C26 | 103.3° | 106.9° |
| N25 | C26 | C30 | 116.8° | 124.0° |
| N25 | C26 | C27 | 112.0° | 108.2° |
| C30 | C26 | C27 | 131.2° | 127.8° |
| C26 | C30 | N31 | 114.7° | 114.2° |
| C26 | C30 | H30 | 108.1° | 108.9° |
| C26 | C30 | H30A | 108.1° | 108.3° |
| N31 | C30 | H30 | 108.1° | 108.5° |
| N31 | C30 | H30A | 108.1° | 108.9° |
| C30 | N31 | C32 | 117.8° | 124.1° |
| H30 | C30 | H30A | 109.5° | 107.9° |
| N31 | C32 | H32 | 109.5° | 109.5° |
| N31 | C32 | H32A | 109.5° | 109.5° |
| N31 | C32 | H32B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.4° |
| H32 | C32 | H32B | 109.5° | 109.4° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C1 | O7 | C2 | 179.6° | 176.8° |
| N6 | C1 | C2 | N3 | 0.0° | 1.8° |
| N6 | C1 | C2 | N17 | 179.9° | 177.9° |
| C1 | N6 | C5 | C4 | 0.2° | 2.0° |
| C1 | N6 | C5 | C27 | 179.7° | 175.9° |
| N6 | C1 | O7 | C8 | 0.3° | 76.0° |
| O7 | C1 | C2 | N3 | 179.6° | 174.9° |
| O7 | C1 | C2 | N17 | 0.3° | 5.4° |
| O7 | C1 | N6 | C5 | 179.6° | 173.9° |
| C1 | O7 | C8 | C18 | 162.9° | 2.7° |
| C1 | O7 | C8 | C9 | 76.2° | 123.4° |
| C1 | O7 | C8 | H8 | 45.1° | 120.8° |
| C1 | C2 | N3 | N17 | 179.9° | 179.7° |
| C1 | C2 | N3 | C4 | 0.1° | 0.4° |
| C2 | C1 | N6 | C5 | 0.0° | 3.0° |
| C2 | C1 | O7 | C8 | 179.3° | 107.2° |
| C1 | C2 | N17 | HN17 | 179.9° | 0.0° |
| C1 | C2 | N17 | HN1A | 60.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 1.3° |
| C2 | N3 | C4 | H4 | 179.8° | 179.2° |
| N3 | C2 | N17 | HN17 | 0.0° | 179.7° |
| N3 | C2 | N17 | HN1A | 120.0° | 0.4° |
| N17 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N17 | HN17 | HN1A | 120.0° | 179.9° |
| N3 | C4 | C5 | H4 | 180.0° | 179.5° |
| N3 | C4 | C5 | C27 | 179.7° | 178.0° |
| N3 | C4 | C5 | N6 | 0.2° | 0.1° |
| C4 | C5 | C27 | N6 | 179.5° | 177.9° |
| C4 | C5 | C27 | N23 | 29.5° | 26.5° |
| C4 | C5 | C27 | C26 | 150.4° | 151.9° |
| H4 | C4 | C5 | C27 | 0.3° | 2.4° |
| H4 | C4 | C5 | N6 | 179.8° | 179.7° |
| C5 | C27 | N23 | C22 | 179.7° | 177.5° |
| C5 | C27 | N23 | C24 | 0.2° | 2.7° |
| C5 | C27 | N23 | C26 | 179.9° | 178.7° |
| C5 | C27 | C26 | N25 | 179.7° | 178.3° |
| C5 | C27 | C26 | C30 | 0.1° | 0.0° |
| N6 | C5 | C27 | N23 | 151.0° | 151.4° |
| N6 | C5 | C27 | C26 | 29.1° | 30.2° |
| O7 | C8 | C18 | C9 | 121.8° | 125.2° |
| O7 | C8 | C18 | H8 | 118.5° | 118.2° |
| O7 | C8 | C9 | H8 | 122.1° | 116.7° |
| O7 | C8 | C9 | C10 | 129.1° | 81.4° |
| O7 | C8 | C9 | C14 | 50.8° | 98.5° |
| O7 | C8 | C18 | H18 | 180.0° | 60.0° |
| O7 | C8 | C18 | H18A | 60.0° | 180.0° |
| O7 | C8 | C18 | H18B | 60.0° | 60.0° |
| C18 | C8 | C9 | H8 | 119.8° | 117.2° |
| C18 | C8 | C9 | C10 | 112.8° | 44.7° |
| C18 | C8 | C9 | C14 | 67.3° | 135.3° |
| C8 | C18 | H18 | H18A | 120.0° | 120.0° |
| C8 | C18 | H18 | H18B | 120.0° | 120.0° |
| C8 | C18 | H18A | H18B | 120.0° | 120.0° |
| C8 | C9 | C10 | C14 | 179.9° | 180.0° |
| C8 | C9 | C10 | C15 | 0.3° | 3.9° |
| C8 | C9 | C10 | C11 | 179.9° | 178.1° |
| C8 | C9 | C14 | C13 | 179.8° | 178.6° |
| C8 | C9 | C14 | H14 | 0.2° | 1.4° |
| C9 | C8 | C18 | H18 | 58.2° | 174.8° |
| C9 | C8 | C18 | H18A | 61.8° | 54.8° |
| C9 | C8 | C18 | H18B | 178.2° | 65.2° |
| H8 | C8 | C9 | C10 | 7.0° | 161.9° |
| H8 | C8 | C9 | C14 | 172.9° | 18.1° |
| H8 | C8 | C18 | H18 | 61.5° | 58.2° |
| H8 | C8 | C18 | H18A | 178.5° | 61.8° |
| H8 | C8 | C18 | H18B | 58.5° | 178.2° |
| C9 | C10 | C15 | C11 | 179.9° | 178.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.9° |
| C9 | C10 | C11 | H11 | 180.0° | 179.6° |
| C10 | C9 | C14 | C13 | 0.1° | 1.3° |
| C10 | C9 | C14 | H14 | 179.9° | 178.6° |
| C9 | C10 | C15 | O33 | 72.4° | 86.3° |
| C9 | C10 | C15 | N31 | 108.7° | 96.3° |
| C14 | C9 | C10 | C15 | 179.8° | 176.1° |
| C14 | C9 | C10 | C11 | 0.0° | 1.8° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | F16 | 180.0° | 179.5° |
| C15 | C10 | C11 | C12 | 179.9° | 177.2° |
| C15 | C10 | C11 | H11 | 0.1° | 2.3° |
| C10 | C15 | O33 | N31 | 178.9° | 177.7° |
| C10 | C15 | N31 | C30 | 0.9° | 168.8° |
| C10 | C15 | N31 | C32 | 178.1° | 12.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.0° | 0.5° |
| C10 | C11 | C12 | H12 | 180.0° | 179.6° |
| C11 | C10 | C15 | O33 | 107.5° | 91.7° |
| C11 | C10 | C15 | N31 | 71.5° | 85.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 1.1° |
| C11 | C12 | C13 | F16 | 180.0° | 179.6° |
| H11 | C11 | C12 | C13 | 180.0° | 179.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.9° |
| C12 | C13 | C14 | F16 | 179.9° | 179.4° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 180.0° | 179.0° |
| H12 | C12 | C13 | F16 | 0.0° | 0.3° |
| F16 | C13 | C14 | H14 | 0.0° | 0.6° |
| O33 | C15 | N31 | C30 | 179.7° | 13.8° |
| O33 | C15 | N31 | C32 | 0.7° | 165.0° |
| C15 | N31 | C30 | C26 | 133.8° | 153.7° |
| C15 | N31 | C30 | C32 | 179.0° | 178.8° |
| C15 | N31 | C30 | H30 | 105.4° | 84.7° |
| C15 | N31 | C30 | H30A | 13.1° | 32.4° |
| C15 | N31 | C32 | H32 | 180.0° | 0.0° |
| C15 | N31 | C32 | H32A | 60.0° | 119.9° |
| C15 | N31 | C32 | H32B | 60.0° | 120.0° |
| H18 | C18 | H18A | H18B | 119.9° | 120.0° |
| C20 | C19 | C28 | C24 | 180.0° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.4° |
| C19 | C20 | C21 | H21 | 179.9° | 179.6° |
| C20 | C19 | C24 | N23 | 0.0° | 0.2° |
| C20 | C19 | C24 | H24 | 180.0° | 179.4° |
| C20 | C19 | C28 | N29 | 175.3° | 164.6° |
| C28 | C19 | C20 | C21 | 179.9° | 179.0° |
| C28 | C19 | C20 | H20 | 0.1° | 0.8° |
| C28 | C19 | C24 | N23 | 180.0° | 179.8° |
| C28 | C19 | C24 | H24 | 0.0° | 0.5° |
| C24 | C19 | C20 | C21 | 0.1° | 0.9° |
| C24 | C19 | C20 | H20 | 179.9° | 179.2° |
| C19 | C24 | N23 | C22 | 0.1° | 1.2° |
| C19 | C24 | N23 | H24 | 180.0° | 179.3° |
| C19 | C24 | N23 | C27 | 179.8° | 179.0° |
| C24 | C19 | C28 | N29 | 4.7° | 15.3° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | N25 | 180.0° | 179.0° |
| C20 | C21 | C22 | N23 | 0.1° | 1.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| H20 | C20 | C21 | H21 | 0.0° | 0.2° |
| C21 | C22 | N25 | N23 | 180.0° | 180.0° |
| C21 | C22 | N23 | C24 | 0.2° | 1.8° |
| C21 | C22 | N23 | C27 | 179.8° | 178.4° |
| C21 | C22 | N25 | C26 | 179.9° | 178.5° |
| H21 | C21 | C22 | N25 | 0.0° | 0.9° |
| H21 | C21 | C22 | N23 | 180.0° | 179.0° |
| N25 | C22 | N23 | C24 | 179.9° | 178.2° |
| N25 | C22 | N23 | C27 | 0.2° | 1.6° |
| C22 | N25 | C26 | C30 | 180.0° | 177.7° |
| C22 | N25 | C26 | C27 | 0.1° | 0.7° |
| C22 | N23 | C24 | C27 | 179.9° | 179.8° |
| C22 | N23 | C24 | H24 | 179.9° | 178.0° |
| N23 | C22 | N25 | C26 | 0.0° | 1.4° |
| C22 | N23 | C27 | C26 | 0.2° | 1.2° |
| C24 | N23 | C27 | C26 | 179.8° | 178.6° |
| C27 | N23 | C24 | H24 | 0.2° | 1.7° |
| N23 | C27 | C26 | N25 | 0.2° | 0.3° |
| N23 | C27 | C26 | C30 | 179.9° | 178.6° |
| N25 | C26 | C30 | C27 | 179.9° | 178.0° |
| N25 | C26 | C30 | N31 | 94.3° | 117.8° |
| N25 | C26 | C30 | H30 | 26.5° | 3.6° |
| N25 | C26 | C30 | H30A | 145.0° | 120.6° |
| C26 | C30 | N31 | H30 | 120.8° | 121.6° |
| C26 | C30 | N31 | H30A | 120.7° | 121.2° |
| C26 | C30 | H30 | H30A | 117.6° | 117.3° |
| C26 | C30 | N31 | C32 | 47.2° | 27.6° |
| C27 | C26 | C30 | N31 | 85.9° | 64.1° |
| C27 | C26 | C30 | H30 | 153.3° | 174.5° |
| C27 | C26 | C30 | H30A | 34.9° | 57.4° |
| N31 | C30 | H30 | H30A | 117.6° | 117.8° |
| C30 | N31 | C32 | H32 | 0.9° | 178.6° |
| C30 | N31 | C32 | H32A | 119.1° | 61.4° |
| C30 | N31 | C32 | H32B | 120.9° | 58.6° |
| H30 | C30 | N31 | C32 | 73.6° | 94.1° |
| H30A | C30 | N31 | C32 | 167.9° | 148.8° |
| N31 | C32 | H32 | H32A | 120.0° | 120.0° |
| N31 | C32 | H32 | H32B | 120.0° | 120.0° |
| N31 | C32 | H32A | H32B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
