KJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | sing | 1.47Å | 1.48Å | |
| O5 | C4 | doub | 1.21Å | 1.23Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | N2 | sing | 1.35Å | 1.35Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 1.01Å | 1.00Å | |
| N7 | H17 | sing | 1.01Å | 1.00Å | |
| N7 | H19 | sing | 1.01Å | 1.00Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C6 | C4 | 107.8° | 109.5° |
| N7 | C6 | C8 | 110.4° | 109.5° |
| N7 | C6 | H16 | 110.4° | 109.5° |
| C6 | N7 | H18 | 109.5° | 109.5° |
| C6 | N7 | H17 | 109.5° | 109.5° |
| C6 | N7 | H19 | 109.4° | 109.5° |
| O5 | C4 | C6 | 116.3° | 120.0° |
| O5 | C4 | N2 | 122.9° | 120.0° |
| C1 | N2 | C4 | 122.8° | 120.0° |
| C1 | N2 | C3 | 114.0° | 120.0° |
| N2 | C1 | H22 | 109.5° | 109.4° |
| N2 | C1 | H20 | 109.5° | 109.5° |
| N2 | C1 | H21 | 109.4° | 109.5° |
| C6 | C4 | N2 | 120.8° | 120.0° |
| C4 | C6 | C8 | 108.6° | 109.5° |
| C4 | C6 | H16 | 109.8° | 109.5° |
| C4 | N2 | C3 | 121.4° | 120.0° |
| C6 | C8 | C9 | 115.6° | 109.5° |
| C8 | C6 | H16 | 109.8° | 109.5° |
| C6 | C8 | H27 | 107.9° | 109.4° |
| C6 | C8 | H26 | 107.9° | 109.4° |
| N2 | C3 | H23 | 109.5° | 109.5° |
| N2 | C3 | H25 | 109.5° | 109.5° |
| N2 | C3 | H24 | 109.5° | 109.5° |
| C8 | C9 | C10 | 109.8° | 109.5° |
| C9 | C8 | H27 | 107.9° | 109.5° |
| C9 | C8 | H26 | 107.9° | 109.5° |
| C8 | C9 | H29 | 109.4° | 109.4° |
| C8 | C9 | H28 | 109.4° | 109.5° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C9 | C10 | C15 | 120.6° | 120.0° |
| C10 | C9 | H29 | 109.4° | 109.5° |
| C10 | C9 | H28 | 109.4° | 109.4° |
| C11 | C10 | C15 | 118.6° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | H30 | 119.7° | 120.0° |
| C10 | C15 | C14 | 120.8° | 120.0° |
| C10 | C15 | H34 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | H30 | 119.7° | 120.0° |
| C11 | C12 | H31 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H33 | 120.1° | 120.0° |
| C14 | C15 | H34 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | H31 | 120.0° | 120.0° |
| C12 | C13 | H32 | 120.0° | 120.0° |
| C14 | C13 | H32 | 120.0° | 119.9° |
| C13 | C14 | H33 | 120.0° | 120.0° |
| H22 | C1 | H20 | 109.4° | 109.5° |
| H22 | C1 | H21 | 109.5° | 109.4° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H23 | C3 | H25 | 109.4° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H25 | C3 | H24 | 109.5° | 109.5° |
| H27 | C8 | H26 | 109.4° | 109.4° |
| H18 | N7 | H17 | 109.5° | 109.4° |
| H18 | N7 | H19 | 109.5° | 109.5° |
| H17 | N7 | H19 | 109.4° | 109.5° |
| H29 | C9 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C6 | C4 | O5 | 40.5° | 20.0° |
| N7 | C6 | C4 | C8 | 119.6° | 120.0° |
| N7 | C6 | C4 | H16 | 120.3° | 120.0° |
| N7 | C6 | C4 | N2 | 139.7° | 160.0° |
| N7 | C6 | C8 | H16 | 121.9° | 120.0° |
| N7 | C6 | C8 | C9 | 83.3° | 65.0° |
| N7 | C6 | C8 | H27 | 155.7° | 175.0° |
| N7 | C6 | C8 | H26 | 37.6° | 55.0° |
| C6 | N7 | H18 | H17 | 120.0° | 120.0° |
| C6 | N7 | H18 | H19 | 120.0° | 120.0° |
| C6 | N7 | H17 | H19 | 119.9° | 120.1° |
| O5 | C4 | N2 | C1 | 5.4° | 0.0° |
| O5 | C4 | C6 | N2 | 179.9° | 180.0° |
| O5 | C4 | C6 | C8 | 79.1° | 100.0° |
| O5 | C4 | N2 | C3 | 169.5° | 180.0° |
| O5 | C4 | C6 | H16 | 160.7° | 140.0° |
| C1 | N2 | C4 | C6 | 174.7° | 180.0° |
| C1 | N2 | C4 | C3 | 164.1° | 180.0° |
| N2 | C1 | H22 | H20 | 120.0° | 120.0° |
| N2 | C1 | H22 | H21 | 120.0° | 120.0° |
| N2 | C1 | H20 | H21 | 120.0° | 120.0° |
| C1 | N2 | C3 | H23 | 180.0° | 90.0° |
| C1 | N2 | C3 | H25 | 60.0° | 150.0° |
| C1 | N2 | C3 | H24 | 60.0° | 30.0° |
| C4 | C6 | C8 | H16 | 120.2° | 120.0° |
| C6 | C4 | N2 | C3 | 10.6° | 0.0° |
| C4 | C6 | C8 | C9 | 158.7° | 175.0° |
| C4 | C6 | C8 | H27 | 37.8° | 55.0° |
| C4 | C6 | C8 | H26 | 80.4° | 65.0° |
| C4 | C6 | N7 | H18 | 180.0° | 59.9° |
| C4 | C6 | N7 | H17 | 60.0° | 60.0° |
| C4 | C6 | N7 | H19 | 60.0° | 180.0° |
| N2 | C4 | C6 | C8 | 100.7° | 80.0° |
| C4 | N2 | C1 | H22 | 180.0° | 180.0° |
| C4 | N2 | C1 | H20 | 60.0° | 60.0° |
| C4 | N2 | C1 | H21 | 60.0° | 60.0° |
| C4 | N2 | C3 | H23 | 14.6° | 90.0° |
| C4 | N2 | C3 | H25 | 105.4° | 30.0° |
| C4 | N2 | C3 | H24 | 134.6° | 150.0° |
| N2 | C4 | C6 | H16 | 19.4° | 40.0° |
| C6 | C8 | C9 | H27 | 120.9° | 120.0° |
| C6 | C8 | C9 | H26 | 120.9° | 120.0° |
| C6 | C8 | C9 | C10 | 169.3° | 180.0° |
| C6 | C8 | H27 | H26 | 117.2° | 119.9° |
| C8 | C6 | N7 | H18 | 61.5° | 60.0° |
| C8 | C6 | N7 | H17 | 58.5° | 180.0° |
| C8 | C6 | N7 | H19 | 178.4° | 60.0° |
| C6 | C8 | C9 | H29 | 70.6° | 60.0° |
| C6 | C8 | C9 | H28 | 49.3° | 60.0° |
| C3 | N2 | C1 | H22 | 14.8° | 0.0° |
| C3 | N2 | C1 | H20 | 105.2° | 120.0° |
| C3 | N2 | C1 | H21 | 134.8° | 120.0° |
| N2 | C3 | H23 | H25 | 120.0° | 120.0° |
| N2 | C3 | H23 | H24 | 120.0° | 120.0° |
| N2 | C3 | H25 | H24 | 120.0° | 120.0° |
| C8 | C9 | C10 | H29 | 120.0° | 120.0° |
| C8 | C9 | C10 | H28 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 85.2° | 90.0° |
| C8 | C9 | C10 | C15 | 91.6° | 90.3° |
| C9 | C8 | C6 | H16 | 38.6° | 55.0° |
| C9 | C8 | H27 | H26 | 117.2° | 120.1° |
| C8 | C9 | H29 | H28 | 119.9° | 120.0° |
| C9 | C10 | C11 | C15 | 176.8° | 179.7° |
| C9 | C10 | C11 | C12 | 178.1° | 179.7° |
| C9 | C10 | C15 | C14 | 178.5° | 179.7° |
| C10 | C9 | C8 | H27 | 48.4° | 60.0° |
| C10 | C9 | C8 | H26 | 69.8° | 60.0° |
| C9 | C10 | C11 | H30 | 1.9° | 0.3° |
| C9 | C10 | C15 | H34 | 1.5° | 0.3° |
| C10 | C9 | H29 | H28 | 119.9° | 120.0° |
| C10 | C11 | C12 | H30 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 1.6° | 0.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H31 | 179.6° | 179.9° |
| C11 | C10 | C15 | H34 | 178.3° | 180.0° |
| C11 | C10 | C9 | H29 | 34.8° | 30.0° |
| C11 | C10 | C9 | H28 | 154.8° | 150.0° |
| C15 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C15 | C14 | H34 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C10 | C11 | H30 | 178.7° | 180.0° |
| C10 | C15 | C14 | H33 | 178.9° | 180.0° |
| C15 | C10 | C9 | H29 | 148.4° | 149.8° |
| C15 | C10 | C9 | H28 | 28.5° | 29.7° |
| C11 | C12 | C13 | H31 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H32 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H33 | 180.0° | 180.0° |
| C15 | C14 | C13 | H32 | 179.8° | 179.9° |
| C12 | C13 | C14 | H32 | 180.0° | 180.0° |
| C13 | C12 | C11 | H30 | 179.6° | 180.0° |
| C12 | C13 | C14 | H33 | 179.8° | 180.0° |
| C14 | C13 | C12 | H31 | 179.9° | 179.9° |
| C13 | C14 | C15 | H34 | 178.8° | 180.0° |
| H22 | C1 | H20 | H21 | 120.0° | 120.0° |
| H23 | C3 | H25 | H24 | 120.0° | 120.0° |
| H16 | C6 | C8 | H27 | 82.4° | 65.0° |
| H16 | C6 | C8 | H26 | 159.5° | 175.0° |
| H16 | C6 | N7 | H18 | 60.1° | 180.0° |
| H16 | C6 | N7 | H17 | 179.9° | 60.0° |
| H16 | C6 | N7 | H19 | 60.0° | 60.0° |
| H27 | C8 | C9 | H29 | 168.5° | 180.0° |
| H27 | C8 | C9 | H28 | 71.6° | 60.0° |
| H26 | C8 | C9 | H29 | 50.3° | 60.0° |
| H26 | C8 | C9 | H28 | 170.2° | 180.0° |
| H30 | C11 | C12 | H31 | 0.4° | 0.1° |
| H31 | C12 | C13 | H32 | 0.1° | 0.1° |
| H32 | C13 | C14 | H33 | 0.2° | 0.0° |
| H33 | C14 | C15 | H34 | 1.2° | 0.0° |
| H18 | N7 | H17 | H19 | 120.0° | 120.0° |
