2KN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.44Å | |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.48Å | 1.41Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C17 | sing | 1.48Å | 1.43Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | N19 | sing | 1.35Å | 1.36Å | |
| C12 | O13 | doub | 1.22Å | 1.24Å | |
| C12 | N14 | sing | 1.35Å | 1.35Å | |
| C7 | O8 | doub | 1.22Å | 1.24Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| N9 | C10 | sing | 1.47Å | 1.49Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.08Å | 1.08Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 116.7° | 120.0° |
| C3 | C4 | C7 | 125.3° | 120.0° |
| C4 | C3 | C2 | 122.8° | 120.0° |
| C4 | C3 | H8 | 118.6° | 119.9° |
| C5 | C4 | C7 | 117.8° | 120.0° |
| C4 | C5 | C6 | 122.7° | 120.0° |
| C4 | C5 | H7 | 118.7° | 120.0° |
| C4 | C7 | O8 | 120.9° | 120.0° |
| C4 | C7 | N9 | 119.3° | 119.9° |
| C1 | C6 | C5 | 117.7° | 120.0° |
| C1 | C6 | C12 | 117.7° | 120.0° |
| C6 | C1 | C2 | 122.5° | 120.0° |
| C6 | C1 | H15 | 118.8° | 120.0° |
| C5 | C6 | C12 | 124.6° | 120.0° |
| C6 | C5 | H7 | 118.6° | 120.0° |
| C6 | C12 | O13 | 120.2° | 120.0° |
| C6 | C12 | N14 | 119.0° | 120.0° |
| C1 | C2 | C3 | 117.6° | 120.0° |
| C1 | C2 | C17 | 124.3° | 120.0° |
| C2 | C1 | H15 | 118.7° | 120.0° |
| C3 | C2 | C17 | 118.1° | 120.0° |
| C2 | C3 | H8 | 118.6° | 120.0° |
| C2 | C17 | O18 | 119.3° | 120.0° |
| C2 | C17 | N19 | 120.4° | 120.0° |
| O18 | C17 | N19 | 120.1° | 120.0° |
| C17 | N19 | C20 | 121.1° | 120.0° |
| C17 | N19 | H9 | 119.4° | 120.1° |
| O13 | C12 | N14 | 120.5° | 120.0° |
| C12 | N14 | C15 | 121.2° | 120.1° |
| C12 | N14 | H16 | 119.4° | 120.0° |
| O8 | C7 | N9 | 119.6° | 120.1° |
| C7 | N9 | C10 | 121.7° | 120.0° |
| C7 | N9 | H6 | 119.1° | 120.0° |
| N19 | C20 | C21 | 108.2° | 109.5° |
| C20 | N19 | H9 | 119.4° | 120.0° |
| N19 | C20 | H10 | 109.8° | 109.5° |
| N19 | C20 | H11 | 109.8° | 109.5° |
| N14 | C15 | C16 | 105.4° | 109.5° |
| C15 | N14 | H16 | 119.4° | 120.0° |
| N14 | C15 | H17 | 110.4° | 109.5° |
| N14 | C15 | H18 | 110.5° | 109.5° |
| N9 | C10 | C11 | 106.8° | 109.5° |
| N9 | C10 | H4 | 110.2° | 109.5° |
| N9 | C10 | H5 | 110.1° | 109.5° |
| C10 | N9 | H6 | 119.1° | 120.0° |
| C21 | C20 | H10 | 109.8° | 109.5° |
| C21 | C20 | H11 | 109.8° | 109.4° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C16 | C15 | H17 | 110.5° | 109.5° |
| C16 | C15 | H18 | 110.5° | 109.4° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C11 | C10 | H4 | 110.1° | 109.4° |
| C11 | C10 | H5 | 110.1° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.4° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.4° | 109.4° |
| H12 | C21 | H13 | 109.4° | 109.5° |
| H12 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H19 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | C7 | 175.6° | 179.7° |
| C3 | C4 | C5 | C6 | 3.0° | 0.1° |
| C4 | C3 | C2 | C1 | 1.8° | 0.0° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C17 | 179.9° | 179.9° |
| C3 | C4 | C7 | O8 | 177.9° | 0.0° |
| C3 | C4 | C7 | N9 | 2.8° | 180.0° |
| C3 | C4 | C5 | H7 | 176.9° | 180.0° |
| C4 | C5 | C6 | C1 | 2.2° | 0.1° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C12 | 179.3° | 180.0° |
| C5 | C4 | C3 | C2 | 2.9° | 0.0° |
| C5 | C4 | C7 | O8 | 2.7° | 179.7° |
| C5 | C4 | C7 | N9 | 172.4° | 0.3° |
| C5 | C4 | C3 | H8 | 177.1° | 180.0° |
| C7 | C4 | C5 | C6 | 178.6° | 179.8° |
| C7 | C4 | C3 | C2 | 178.0° | 179.7° |
| C4 | C7 | O8 | N9 | 175.1° | 180.0° |
| C4 | C7 | N9 | C10 | 175.8° | 180.0° |
| C4 | C7 | N9 | H6 | 4.2° | 0.0° |
| C7 | C4 | C5 | H7 | 1.4° | 0.3° |
| C7 | C4 | C3 | H8 | 1.9° | 0.3° |
| C1 | C6 | C5 | C12 | 177.1° | 179.8° |
| C6 | C1 | C2 | H15 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.8° | 0.1° |
| C6 | C1 | C2 | C17 | 179.0° | 180.0° |
| C1 | C6 | C12 | O13 | 0.5° | 0.1° |
| C1 | C6 | C12 | N14 | 174.1° | 180.0° |
| C1 | C6 | C5 | H7 | 177.8° | 180.0° |
| C5 | C6 | C1 | C2 | 1.0° | 0.1° |
| C5 | C6 | C12 | O13 | 176.6° | 179.9° |
| C5 | C6 | C12 | N14 | 3.0° | 0.2° |
| C5 | C6 | C1 | H15 | 179.1° | 180.0° |
| C12 | C6 | C1 | C2 | 178.3° | 180.0° |
| C6 | C12 | O13 | N14 | 173.5° | 179.9° |
| C6 | C12 | N14 | C15 | 175.8° | 180.0° |
| C12 | C6 | C5 | H7 | 0.7° | 0.1° |
| C12 | C6 | C1 | H15 | 1.8° | 0.2° |
| C6 | C12 | N14 | H16 | 4.2° | 0.0° |
| C1 | C2 | C3 | C17 | 178.3° | 179.9° |
| C1 | C2 | C17 | O18 | 178.9° | 0.1° |
| C1 | C2 | C17 | N19 | 4.4° | 180.0° |
| C1 | C2 | C3 | H8 | 178.2° | 180.0° |
| C3 | C2 | C17 | O18 | 0.6° | 179.9° |
| C3 | C2 | C17 | N19 | 173.8° | 0.1° |
| C3 | C2 | C1 | H15 | 179.2° | 180.0° |
| C2 | C17 | O18 | N19 | 174.5° | 179.9° |
| C2 | C17 | N19 | C20 | 176.7° | 180.0° |
| C17 | C2 | C3 | H8 | 0.1° | 0.1° |
| C2 | C17 | N19 | H9 | 3.3° | 0.0° |
| C17 | C2 | C1 | H15 | 1.0° | 0.2° |
| O18 | C17 | N19 | C20 | 2.2° | 0.0° |
| O18 | C17 | N19 | H9 | 177.8° | 180.0° |
| C17 | N19 | C20 | H9 | 180.0° | 180.0° |
| C17 | N19 | C20 | C21 | 158.8° | 180.0° |
| C17 | N19 | C20 | H10 | 81.4° | 60.0° |
| C17 | N19 | C20 | H11 | 39.0° | 60.0° |
| O13 | C12 | N14 | C15 | 2.2° | 0.0° |
| O13 | C12 | N14 | H16 | 177.8° | 180.0° |
| C12 | N14 | C15 | H16 | 180.0° | 180.0° |
| C12 | N14 | C15 | C16 | 156.0° | 180.0° |
| C12 | N14 | C15 | H17 | 84.6° | 60.0° |
| C12 | N14 | C15 | H18 | 36.6° | 60.0° |
| O8 | C7 | N9 | C10 | 0.6° | 0.0° |
| O8 | C7 | N9 | H6 | 179.4° | 180.0° |
| C7 | N9 | C10 | H6 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 164.0° | 180.0° |
| C7 | N9 | C10 | H4 | 76.5° | 60.0° |
| C7 | N9 | C10 | H5 | 44.4° | 59.9° |
| N19 | C20 | C21 | H10 | 119.8° | 120.0° |
| N19 | C20 | C21 | H11 | 119.8° | 120.0° |
| N19 | C20 | H10 | H11 | 120.6° | 120.0° |
| N19 | C20 | C21 | H12 | 180.0° | 60.0° |
| N19 | C20 | C21 | H13 | 60.0° | 60.0° |
| N19 | C20 | C21 | H14 | 60.0° | 180.0° |
| N14 | C15 | C16 | H17 | 119.3° | 120.0° |
| N14 | C15 | C16 | H18 | 119.4° | 120.0° |
| N14 | C15 | H17 | H18 | 121.9° | 120.0° |
| N14 | C15 | C16 | H19 | 180.0° | 60.0° |
| N14 | C15 | C16 | H20 | 60.0° | 60.0° |
| N14 | C15 | C16 | H21 | 60.0° | 180.0° |
| N9 | C10 | C11 | H4 | 119.6° | 120.0° |
| N9 | C10 | C11 | H5 | 119.6° | 120.1° |
| N9 | C10 | C11 | H1 | 180.0° | 180.0° |
| N9 | C10 | C11 | H2 | 60.0° | 59.9° |
| N9 | C10 | C11 | H3 | 60.0° | 60.0° |
| N9 | C10 | H4 | H5 | 121.3° | 120.0° |
| C21 | C20 | N19 | H9 | 21.2° | 0.1° |
| C21 | C20 | H10 | H11 | 120.6° | 119.9° |
| C20 | C21 | H12 | H13 | 120.0° | 120.0° |
| C20 | C21 | H12 | H14 | 120.0° | 120.1° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C16 | C15 | N14 | H16 | 24.0° | 0.0° |
| C16 | C15 | H17 | H18 | 121.9° | 119.9° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H21 | 120.0° | 120.1° |
| C15 | C16 | H20 | H21 | 120.0° | 120.0° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H3 | 120.0° | 119.9° |
| C11 | C10 | H4 | H5 | 121.2° | 120.0° |
| C11 | C10 | N9 | H6 | 16.0° | 0.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H1 | C11 | C10 | H4 | 60.4° | 60.0° |
| H1 | C11 | C10 | H5 | 60.4° | 59.9° |
| H2 | C11 | C10 | H4 | 179.6° | 60.1° |
| H2 | C11 | C10 | H5 | 59.6° | 180.0° |
| H3 | C11 | C10 | H4 | 59.6° | NaN° |
| H3 | C11 | C10 | H5 | 179.6° | 60.1° |
| H4 | C10 | N9 | H6 | 103.6° | 120.0° |
| H5 | C10 | N9 | H6 | 135.6° | 120.0° |
| H9 | N19 | C20 | H10 | 98.6° | 120.0° |
| H9 | N19 | C20 | H11 | 141.0° | 120.0° |
| H10 | C20 | C21 | H12 | 60.2° | 180.0° |
| H10 | C20 | C21 | H13 | 179.8° | 60.0° |
| H10 | C20 | C21 | H14 | 59.8° | 59.9° |
| H11 | C20 | C21 | H12 | 60.1° | 60.0° |
| H11 | C20 | C21 | H13 | 59.8° | 180.0° |
| H11 | C20 | C21 | H14 | 179.8° | 60.0° |
| H12 | C21 | H13 | H14 | 120.0° | 120.0° |
| H16 | N14 | C15 | H17 | 95.3° | 120.0° |
| H16 | N14 | C15 | H18 | 143.4° | 120.0° |
| H17 | C15 | C16 | H19 | 60.7° | 180.0° |
| H17 | C15 | C16 | H20 | 179.3° | 60.0° |
| H17 | C15 | C16 | H21 | 59.3° | 59.9° |
| H18 | C15 | C16 | H19 | 60.6° | 60.0° |
| H18 | C15 | C16 | H20 | 59.4° | 180.0° |
| H18 | C15 | C16 | H21 | 179.4° | 60.0° |
| H19 | C16 | H20 | H21 | 120.0° | 119.9° |
