KJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| C15 | C14 | sing | 1.54Å | 1.50Å | |
| C15 | C16 | sing | 1.55Å | 1.51Å | |
| C11 | N13 | sing | 1.35Å | 1.34Å | |
| C11 | C2 | sing | 1.51Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| N13 | C17 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | H27 | sing | 1.08Å | 1.08Å | |
| C8 | H28 | sing | 1.08Å | 1.08Å | |
| C10 | H30 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C11 | 109.1° | 109.5° |
| N1 | C2 | C3 | 111.4° | 109.4° |
| N1 | C2 | H21 | 110.0° | 109.5° |
| C2 | N1 | H18 | 109.5° | 109.4° |
| C2 | N1 | H19 | 109.4° | 109.5° |
| C2 | N1 | H20 | 109.4° | 109.5° |
| O12 | C11 | N13 | 122.4° | 120.0° |
| O12 | C11 | C2 | 117.7° | 120.0° |
| C14 | C15 | C16 | 104.2° | 102.9° |
| C15 | C14 | N13 | 103.2° | 107.3° |
| C15 | C14 | H31 | 111.0° | 109.9° |
| C15 | C14 | H32 | 111.0° | 110.0° |
| C14 | C15 | H33 | 110.8° | 110.7° |
| C14 | C15 | H34 | 110.8° | 110.7° |
| C15 | C16 | C17 | 103.8° | 101.6° |
| C16 | C15 | H33 | 110.7° | 110.7° |
| C16 | C15 | H34 | 110.8° | 110.7° |
| C15 | C16 | H35 | 110.9° | 111.0° |
| C15 | C16 | H36 | 110.9° | 111.0° |
| N13 | C11 | C2 | 119.9° | 120.0° |
| C11 | N13 | C14 | 123.3° | 125.6° |
| C11 | N13 | C17 | 125.0° | 125.6° |
| C11 | C2 | C3 | 107.2° | 109.5° |
| C11 | C2 | H21 | 109.6° | 109.5° |
| C14 | N13 | C17 | 111.7° | 108.7° |
| N13 | C14 | H31 | 111.0° | 109.9° |
| N13 | C14 | H32 | 111.0° | 109.9° |
| N13 | C17 | C16 | 103.1° | 104.8° |
| N13 | C17 | H37 | 111.0° | 110.4° |
| N13 | C17 | H38 | 111.0° | 110.3° |
| C2 | C3 | C4 | 115.8° | 109.5° |
| C3 | C2 | H21 | 109.5° | 109.5° |
| C2 | C3 | H22 | 107.9° | 109.5° |
| C2 | C3 | H23 | 107.9° | 109.5° |
| C17 | C16 | H35 | 110.9° | 111.0° |
| C17 | C16 | H36 | 110.9° | 111.0° |
| C16 | C17 | H37 | 111.1° | 110.3° |
| C16 | C17 | H38 | 111.0° | 110.4° |
| C3 | C4 | C5 | 110.6° | 109.5° |
| C4 | C3 | H22 | 107.9° | 109.5° |
| C4 | C3 | H23 | 107.9° | 109.5° |
| C3 | C4 | H24 | 109.2° | 109.5° |
| C3 | C4 | H25 | 109.2° | 109.5° |
| C4 | C5 | C10 | 121.0° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | H24 | 109.2° | 109.4° |
| C5 | C4 | H25 | 109.2° | 109.5° |
| C10 | C5 | C6 | 118.6° | 120.0° |
| C5 | C10 | C9 | 120.6° | 120.0° |
| C5 | C10 | H30 | 119.7° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H26 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.0° | 119.9° |
| C9 | C10 | H30 | 119.7° | 119.9° |
| C10 | C9 | H29 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.0° |
| C7 | C6 | H26 | 119.5° | 120.0° |
| C6 | C7 | H27 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H28 | 120.0° | 119.9° |
| C8 | C9 | H29 | 120.0° | 120.0° |
| C8 | C7 | H27 | 120.0° | 120.0° |
| C7 | C8 | H28 | 120.0° | 120.0° |
| H22 | C3 | H23 | 109.5° | 109.4° |
| H31 | C14 | H32 | 109.5° | 109.9° |
| H33 | C15 | H34 | 109.5° | 110.8° |
| H35 | C16 | H36 | 109.5° | 110.9° |
| H18 | N1 | H19 | 109.5° | 109.5° |
| H18 | N1 | H20 | 109.5° | 109.5° |
| H19 | N1 | H20 | 109.5° | 109.5° |
| H24 | C4 | H25 | 109.5° | 109.5° |
| H37 | C17 | H38 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C11 | O12 | 33.9° | 20.0° |
| N1 | C2 | C11 | N13 | 146.2° | 160.0° |
| N1 | C2 | C11 | C3 | 120.7° | 120.0° |
| N1 | C2 | C11 | H21 | 120.5° | 120.0° |
| N1 | C2 | C3 | H21 | 121.9° | 120.0° |
| N1 | C2 | C3 | C4 | 60.2° | 65.0° |
| N1 | C2 | C3 | H22 | 178.9° | 175.0° |
| N1 | C2 | C3 | H23 | 60.7° | 55.0° |
| C2 | N1 | H18 | H19 | 120.0° | 120.0° |
| C2 | N1 | H18 | H20 | 120.0° | 120.0° |
| C2 | N1 | H19 | H20 | 120.0° | 120.0° |
| O12 | C11 | N13 | C2 | 180.0° | 180.0° |
| O12 | C11 | N13 | C14 | 4.5° | 0.0° |
| O12 | C11 | N13 | C17 | 173.7° | 180.0° |
| O12 | C11 | C2 | C3 | 86.9° | 100.0° |
| O12 | C11 | C2 | H21 | 154.4° | 140.0° |
| C14 | C15 | C16 | H33 | 119.2° | 118.3° |
| C14 | C15 | C16 | H34 | 119.2° | 118.4° |
| C15 | C14 | N13 | C11 | 164.9° | 178.9° |
| C15 | C14 | N13 | H31 | 119.0° | 119.4° |
| C15 | C14 | N13 | H32 | 119.0° | 119.5° |
| C15 | C14 | N13 | C17 | 13.6° | 1.1° |
| C14 | C15 | C16 | C17 | 38.1° | 35.5° |
| C15 | C14 | H31 | H32 | 122.9° | 121.1° |
| C14 | C15 | H33 | H34 | 122.5° | 123.3° |
| C14 | C15 | C16 | H35 | 157.2° | 153.6° |
| C14 | C15 | C16 | H36 | 81.0° | 82.6° |
| C16 | C15 | C14 | N13 | 31.6° | 22.2° |
| C15 | C16 | C17 | N13 | 29.0° | 37.0° |
| C15 | C16 | C17 | H35 | 119.1° | 118.1° |
| C15 | C16 | C17 | H36 | 119.1° | 118.1° |
| C16 | C15 | C14 | H31 | 87.4° | 97.3° |
| C16 | C15 | C14 | H32 | 150.6° | 141.7° |
| C16 | C15 | H33 | H34 | 122.4° | 123.2° |
| C15 | C16 | H35 | H36 | 122.7° | 123.9° |
| C15 | C16 | C17 | H37 | 147.9° | 81.8° |
| C15 | C16 | C17 | H38 | 90.0° | 155.8° |
| C11 | N13 | C14 | C17 | 178.5° | 180.0° |
| N13 | C11 | C2 | C3 | 93.1° | 80.0° |
| C11 | N13 | C17 | C16 | 171.9° | 155.9° |
| N13 | C11 | C2 | H21 | 25.6° | 40.0° |
| C11 | N13 | C14 | H31 | 76.1° | 59.5° |
| C11 | N13 | C14 | H32 | 45.9° | 61.5° |
| C11 | N13 | C17 | H37 | 52.9° | 85.4° |
| C11 | N13 | C17 | H38 | 69.2° | 37.0° |
| C2 | C11 | N13 | C14 | 175.4° | 180.0° |
| C2 | C11 | N13 | C17 | 6.3° | 0.0° |
| C11 | C2 | C3 | H21 | 118.8° | 120.0° |
| C11 | C2 | C3 | C4 | 179.5° | 175.0° |
| C11 | C2 | C3 | H22 | 59.6° | 55.0° |
| C11 | C2 | C3 | H23 | 58.5° | 65.0° |
| C11 | C2 | N1 | H18 | 180.0° | 60.0° |
| C11 | C2 | N1 | H19 | 60.0° | 60.0° |
| C11 | C2 | N1 | H20 | 60.0° | 180.0° |
| C14 | N13 | C17 | C16 | 9.7° | 24.1° |
| N13 | C14 | H31 | H32 | 122.9° | 121.1° |
| N13 | C14 | C15 | H33 | 87.6° | 96.2° |
| N13 | C14 | C15 | H34 | 150.7° | 140.5° |
| C14 | N13 | C17 | H37 | 128.6° | 94.7° |
| C14 | N13 | C17 | H38 | 109.3° | 143.0° |
| N13 | C17 | C16 | H37 | 119.0° | 118.8° |
| N13 | C17 | C16 | H38 | 119.0° | 118.8° |
| C17 | N13 | C14 | H31 | 105.4° | 120.5° |
| C17 | N13 | C14 | H32 | 132.6° | 118.5° |
| N13 | C17 | C16 | H35 | 148.0° | 155.1° |
| N13 | C17 | C16 | H36 | 90.1° | 81.1° |
| N13 | C17 | H37 | H38 | 123.0° | 122.3° |
| C2 | C3 | C4 | H22 | 120.9° | 120.0° |
| C2 | C3 | C4 | H23 | 120.9° | 120.1° |
| C2 | C3 | C4 | C5 | 167.7° | 180.0° |
| C2 | C3 | H22 | H23 | 117.1° | 120.0° |
| C3 | C2 | N1 | H18 | 61.8° | 60.0° |
| C3 | C2 | N1 | H19 | 58.1° | 180.0° |
| C2 | C3 | C4 | H24 | 47.5° | 60.0° |
| C2 | C3 | C4 | H25 | 72.1° | 60.0° |
| C3 | C2 | N1 | H20 | 178.2° | 60.0° |
| C17 | C16 | C15 | H33 | 81.0° | 82.9° |
| C17 | C16 | C15 | H34 | 157.3° | 153.9° |
| C17 | C16 | H35 | H36 | 122.6° | 123.9° |
| C16 | C17 | H37 | H38 | 123.0° | 122.3° |
| C3 | C4 | C5 | H24 | 120.2° | 120.0° |
| C3 | C4 | C5 | H25 | 120.2° | 120.1° |
| C3 | C4 | C5 | C10 | 104.1° | 90.0° |
| C3 | C4 | C5 | C6 | 75.8° | 89.8° |
| C4 | C3 | C2 | H21 | 61.7° | 55.0° |
| C4 | C3 | H22 | H23 | 117.2° | 120.0° |
| C3 | C4 | H24 | H25 | 119.5° | 120.1° |
| C4 | C5 | C10 | C6 | 179.9° | 179.7° |
| C4 | C5 | C10 | C9 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 180.0° | 179.8° |
| C5 | C4 | C3 | H22 | 71.4° | 60.1° |
| C5 | C4 | C3 | H23 | 46.8° | 59.9° |
| C4 | C5 | C6 | H26 | 0.0° | 0.3° |
| C4 | C5 | C10 | H30 | 0.1° | 0.3° |
| C5 | C4 | H24 | H25 | 119.5° | 120.0° |
| C5 | C10 | C9 | H30 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C5 | C6 | H26 | 180.0° | 179.9° |
| C10 | C5 | C4 | H24 | 16.1° | 30.0° |
| C10 | C5 | C4 | H25 | 135.7° | 150.0° |
| C5 | C10 | C9 | H29 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H26 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H27 | 180.0° | 180.0° |
| C6 | C5 | C10 | H30 | 180.0° | 180.0° |
| C6 | C5 | C4 | H24 | 164.0° | 150.3° |
| C6 | C5 | C4 | H25 | 44.4° | 30.3° |
| C10 | C9 | C8 | H29 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H28 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H27 | 180.0° | 180.0° |
| C6 | C7 | C8 | H28 | 179.9° | 180.0° |
| C9 | C8 | C7 | H28 | 180.0° | 180.0° |
| C9 | C8 | C7 | H27 | 179.9° | 180.0° |
| C8 | C9 | C10 | H30 | 180.0° | 179.9° |
| C8 | C7 | C6 | H26 | 179.9° | 180.0° |
| C7 | C8 | C9 | H29 | 179.9° | 180.0° |
| H21 | C2 | C3 | H22 | 59.2° | 65.0° |
| H21 | C2 | C3 | H23 | 177.4° | 175.0° |
| H21 | C2 | N1 | H18 | 59.8° | 180.0° |
| H21 | C2 | N1 | H19 | 179.7° | 60.0° |
| H21 | C2 | N1 | H20 | 60.2° | 60.0° |
| H22 | C3 | C4 | H24 | 168.4° | NaN° |
| H22 | C3 | C4 | H25 | 48.8° | 60.0° |
| H23 | C3 | C4 | H24 | 73.4° | 60.0° |
| H23 | C3 | C4 | H25 | 167.0° | 180.0° |
| H26 | C6 | C7 | H27 | 0.0° | 0.1° |
| H27 | C7 | C8 | H28 | 0.0° | 0.1° |
| H28 | C8 | C9 | H29 | 0.1° | 0.0° |
| H30 | C10 | C9 | H29 | 0.0° | 0.0° |
| H31 | C14 | C15 | H33 | 153.4° | 144.4° |
| H31 | C14 | C15 | H34 | 31.7° | 21.1° |
| H32 | C14 | C15 | H33 | 31.5° | 23.3° |
| H32 | C14 | C15 | H34 | 90.2° | 99.9° |
| H33 | C15 | C16 | H35 | 38.0° | 35.2° |
| H33 | C15 | C16 | H36 | 159.9° | 159.0° |
| H34 | C15 | C16 | H35 | 83.6° | 88.0° |
| H34 | C15 | C16 | H36 | 38.2° | 35.8° |
| H35 | C16 | C17 | H37 | 93.0° | 36.3° |
| H35 | C16 | C17 | H38 | 29.1° | 86.1° |
| H36 | C16 | C17 | H37 | 28.8° | 160.1° |
| H36 | C16 | C17 | H38 | 150.9° | 37.7° |
| H18 | N1 | H19 | H20 | 120.0° | 120.0° |
