KJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.44Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.38Å | |
| N1 | C7 | doub | 1.30Å | 1.36Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C7 | C11 | sing | 1.48Å | 1.50Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| O2 | C20 | doub | 1.21Å | 1.18Å | |
| C11 | C20 | sing | 1.50Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C20 | O1 | sing | 1.34Å | 1.32Å | |
| N2 | C17 | sing | 1.46Å | 1.46Å | |
| N2 | C16 | doub | 1.28Å | 1.37Å | |
| C17 | C13 | sing | 1.55Å | 1.53Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C16 | C15 | sing | 1.47Å | 1.39Å | |
| O1 | C21 | sing | 1.45Å | 1.44Å | |
| C13 | C14 | sing | 1.49Å | 1.49Å | |
| C14 | C15 | doub | 1.33Å | 1.41Å | |
| C15 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.10Å | 1.10Å | |
| C9 | H5 | sing | 1.10Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.12Å | 1.10Å | |
| C12 | H9 | sing | 1.10Å | 1.10Å | |
| C12 | H10 | sing | 1.10Å | 1.10Å | |
| C13 | H11 | sing | 1.11Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 121.3° | 121.4° |
| C2 | C3 | C4 | 121.5° | 122.2° |
| C2 | C3 | H2 | 119.2° | 118.9° |
| C3 | C2 | H17 | 119.4° | 119.3° |
| C2 | C1 | C6 | 118.7° | 116.8° |
| C2 | C1 | H1 | 120.7° | 121.6° |
| C1 | C2 | H17 | 119.3° | 119.3° |
| C3 | C4 | C5 | 117.0° | 117.0° |
| C4 | C3 | H2 | 119.2° | 118.9° |
| C3 | C4 | H3 | 121.5° | 121.5° |
| C1 | C6 | C5 | 118.8° | 122.8° |
| C1 | C6 | C8 | 134.0° | 132.2° |
| C6 | C1 | H1 | 120.6° | 121.6° |
| C4 | C5 | C6 | 122.6° | 119.8° |
| C4 | C5 | N1 | 130.0° | 130.3° |
| C5 | C4 | H3 | 121.5° | 121.5° |
| C5 | C6 | C8 | 107.2° | 105.0° |
| C6 | C5 | N1 | 107.4° | 109.9° |
| C6 | C8 | C9 | 123.8° | 109.0° |
| C6 | C8 | C7 | 106.0° | 103.9° |
| C6 | C8 | H27 | 90.4° | 109.5° |
| C5 | N1 | C7 | 109.5° | 114.5° |
| C9 | C8 | C7 | 130.2° | 114.1° |
| C8 | C9 | C10 | 113.9° | 112.0° |
| C8 | C9 | H4 | 108.3° | 109.7° |
| C8 | C9 | H5 | 108.3° | 109.6° |
| C9 | C8 | H27 | 90.4° | 110.4° |
| C8 | C7 | N1 | 109.9° | 106.8° |
| C8 | C7 | C11 | 133.8° | 129.5° |
| C7 | C8 | H27 | 90.4° | 109.7° |
| N1 | C7 | C11 | 116.3° | 123.5° |
| C9 | C10 | N2 | 108.6° | 107.2° |
| C10 | C9 | H4 | 108.4° | 109.0° |
| C10 | C9 | H5 | 108.3° | 108.8° |
| C9 | C10 | H6 | 109.7° | 110.4° |
| C9 | C10 | H7 | 109.7° | 110.1° |
| C7 | C11 | C20 | 113.8° | 110.0° |
| C7 | C11 | C12 | 109.3° | 121.6° |
| C7 | C11 | H8 | 106.7° | 104.7° |
| C10 | N2 | C17 | 112.7° | 117.6° |
| C10 | N2 | C16 | 125.1° | 120.2° |
| N2 | C10 | H6 | 109.7° | 109.7° |
| N2 | C10 | H7 | 109.7° | 109.5° |
| O2 | C20 | C11 | 122.4° | 120.0° |
| O2 | C20 | O1 | 125.2° | 120.0° |
| C20 | C11 | C12 | 113.4° | 110.2° |
| C11 | C20 | O1 | 112.2° | 120.0° |
| C20 | C11 | H8 | 106.6° | 104.4° |
| C11 | C12 | C13 | 120.7° | 115.1° |
| C12 | C11 | H8 | 106.4° | 104.2° |
| C11 | C12 | H9 | 106.6° | 108.7° |
| C11 | C12 | H10 | 106.6° | 108.5° |
| C20 | O1 | C21 | 117.1° | 117.0° |
| C17 | N2 | C16 | 121.6° | 122.2° |
| N2 | C17 | C13 | 111.2° | 109.6° |
| N2 | C17 | H13 | 109.0° | 110.1° |
| N2 | C17 | H14 | 109.1° | 109.5° |
| N2 | C16 | C15 | 116.2° | 120.6° |
| N2 | C16 | H12 | 121.9° | 120.0° |
| C17 | C13 | C12 | 114.4° | 105.9° |
| C17 | C13 | C14 | 111.8° | 110.7° |
| C17 | C13 | H11 | 104.6° | 107.1° |
| C13 | C17 | H13 | 109.0° | 109.3° |
| C13 | C17 | H14 | 109.0° | 108.9° |
| C12 | C13 | C14 | 115.2° | 116.5° |
| C13 | C12 | H9 | 106.6° | 108.4° |
| C13 | C12 | H10 | 106.6° | 108.4° |
| C12 | C13 | H11 | 104.5° | 107.4° |
| C16 | C15 | C14 | 116.2° | 118.3° |
| C16 | C15 | C18 | 125.9° | 121.0° |
| C15 | C16 | H12 | 121.9° | 119.4° |
| O1 | C21 | H24 | 109.5° | 109.4° |
| O1 | C21 | H25 | 109.5° | 109.4° |
| O1 | C21 | H26 | 109.5° | 109.5° |
| C13 | C14 | C15 | 121.9° | 121.8° |
| C14 | C13 | H11 | 105.0° | 108.8° |
| C13 | C14 | H19 | 119.0° | 120.3° |
| C14 | C15 | C18 | 117.7° | 120.6° |
| C15 | C14 | H19 | 119.1° | 117.9° |
| C15 | C18 | C19 | 114.7° | 109.5° |
| C15 | C18 | H15 | 108.2° | 109.5° |
| C15 | C18 | H16 | 108.1° | 109.5° |
| C19 | C18 | H15 | 108.1° | 109.4° |
| C19 | C18 | H16 | 108.1° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.4° | 109.4° |
| C18 | C19 | H23 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 107.5° |
| H6 | C10 | H7 | 109.5° | 109.9° |
| H9 | C12 | H10 | 109.5° | 107.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.4° |
| H24 | C21 | H25 | 109.5° | 109.5° |
| H24 | C21 | H26 | 109.4° | 109.5° |
| H25 | C21 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H17 | 180.0° | 179.7° |
| C2 | C3 | C4 | H2 | 180.0° | 179.2° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C2 | C3 | C4 | C5 | 2.9° | 1.2° |
| C3 | C2 | C1 | H1 | 178.7° | 180.0° |
| C2 | C3 | C4 | H3 | 177.0° | 178.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 2.3° | 0.7° |
| C2 | C1 | C6 | C8 | 177.4° | 179.2° |
| C1 | C2 | C3 | H2 | 178.6° | 179.9° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.7° |
| C3 | C4 | C5 | N1 | 177.2° | 179.0° |
| C4 | C3 | C2 | H17 | 178.7° | 179.6° |
| C1 | C6 | C5 | C4 | 0.7° | 0.2° |
| C1 | C6 | C5 | C8 | 179.8° | 180.0° |
| C1 | C6 | C5 | N1 | 180.0° | 180.0° |
| C1 | C6 | C8 | C9 | 1.9° | 57.8° |
| C1 | C6 | C8 | C7 | 179.2° | 179.8° |
| C6 | C1 | C2 | H17 | 178.6° | 179.5° |
| C1 | C6 | C8 | H27 | 88.7° | 63.0° |
| C4 | C5 | C6 | N1 | 179.3° | 179.8° |
| C4 | C5 | C6 | C8 | 179.1° | 179.8° |
| C4 | C5 | N1 | C7 | 178.4° | 179.5° |
| C5 | C4 | C3 | H2 | 177.1° | 179.6° |
| C5 | C6 | C8 | C9 | 178.3° | 122.1° |
| C5 | C6 | C8 | C7 | 0.5° | 0.2° |
| C6 | C5 | N1 | C7 | 0.9° | 0.2° |
| C5 | C6 | C1 | H1 | 177.7° | 179.5° |
| C6 | C5 | C4 | H3 | 178.0° | 179.3° |
| C5 | C6 | C8 | H27 | 91.0° | 117.0° |
| C8 | C6 | C5 | N1 | 0.2° | 0.0° |
| C6 | C8 | C9 | C7 | 178.5° | 115.5° |
| C6 | C8 | C9 | H27 | 90.7° | 120.3° |
| C6 | C8 | C7 | H27 | 90.5° | 117.1° |
| C6 | C8 | C7 | N1 | 1.0° | 0.3° |
| C6 | C8 | C9 | C10 | 73.2° | 49.8° |
| C6 | C8 | C7 | C11 | 179.1° | 176.1° |
| C8 | C6 | C1 | H1 | 2.6° | 0.5° |
| C6 | C8 | C9 | H4 | 47.5° | 171.0° |
| C6 | C8 | C9 | H5 | 166.2° | 71.1° |
| C5 | N1 | C7 | C8 | 1.2° | 0.3° |
| C5 | N1 | C7 | C11 | 178.9° | 176.4° |
| N1 | C5 | C4 | H3 | 2.8° | 1.0° |
| C9 | C8 | C7 | H27 | 90.8° | 124.5° |
| C9 | C8 | C7 | N1 | 177.7° | 118.8° |
| C8 | C9 | C10 | H4 | 120.7° | 121.6° |
| C8 | C9 | C10 | H5 | 120.6° | 121.4° |
| C9 | C8 | C7 | C11 | 2.2° | 65.5° |
| C8 | C9 | C10 | N2 | 78.2° | 63.6° |
| C8 | C9 | H4 | H5 | 118.0° | 119.2° |
| C8 | C9 | C10 | H6 | 41.7° | 55.8° |
| C8 | C9 | C10 | H7 | 161.9° | 177.4° |
| C8 | C7 | N1 | C11 | 179.9° | 176.1° |
| C7 | C8 | C9 | C10 | 108.3° | 65.8° |
| C8 | C7 | C11 | C20 | 40.0° | 158.2° |
| C8 | C7 | C11 | C12 | 88.0° | 70.8° |
| C7 | C8 | C9 | H4 | 131.0° | 55.4° |
| C7 | C8 | C9 | H5 | 12.3° | 173.3° |
| C8 | C7 | C11 | H8 | 157.3° | 46.5° |
| N1 | C7 | C11 | C20 | 139.9° | 16.9° |
| N1 | C7 | C11 | C12 | 92.2° | 114.0° |
| N1 | C7 | C11 | H8 | 22.5° | 128.6° |
| N1 | C7 | C8 | H27 | 91.5° | 116.7° |
| C9 | C10 | N2 | H6 | 119.9° | 119.9° |
| C9 | C10 | N2 | H7 | 119.9° | 119.4° |
| C9 | C10 | N2 | C17 | 61.9° | 74.5° |
| C9 | C10 | N2 | C16 | 109.4° | 102.4° |
| C10 | C9 | H4 | H5 | 118.0° | 117.9° |
| C9 | C10 | H6 | H7 | 120.4° | 121.6° |
| C10 | C9 | C8 | H27 | 17.5° | 170.1° |
| C7 | C11 | C20 | O2 | 31.5° | 136.7° |
| C7 | C11 | C20 | C12 | 125.8° | 136.7° |
| C7 | C11 | C20 | H8 | 117.4° | 111.9° |
| C7 | C11 | C12 | H8 | 114.9° | 117.6° |
| C7 | C11 | C20 | O1 | 153.8° | 43.2° |
| C7 | C11 | C12 | C13 | 65.6° | 56.9° |
| C7 | C11 | C12 | H9 | 172.8° | 178.7° |
| C7 | C11 | C12 | H10 | 56.0° | 64.7° |
| C11 | C7 | C8 | H27 | 88.6° | 59.0° |
| C10 | N2 | C17 | C16 | 171.6° | 176.9° |
| C10 | N2 | C17 | C13 | 129.6° | 138.3° |
| C10 | N2 | C16 | C15 | 127.4° | 168.3° |
| N2 | C10 | C9 | H4 | 161.1° | 58.0° |
| N2 | C10 | C9 | H5 | 42.4° | 175.0° |
| N2 | C10 | H6 | H7 | 120.4° | 120.5° |
| C10 | N2 | C16 | H12 | 52.6° | 13.0° |
| C10 | N2 | C17 | H13 | 9.4° | 18.0° |
| C10 | N2 | C17 | H14 | 110.1° | 102.3° |
| O2 | C20 | C11 | O1 | 174.6° | 179.9° |
| O2 | C20 | C11 | C12 | 157.4° | 0.0° |
| O2 | C20 | O1 | C21 | 2.5° | 0.0° |
| O2 | C20 | C11 | H8 | 85.8° | 111.4° |
| C20 | C11 | C12 | H8 | 116.9° | 111.5° |
| C20 | C11 | C12 | C13 | 62.6° | 73.9° |
| C11 | C20 | O1 | C21 | 172.0° | 180.0° |
| C20 | C11 | C12 | H9 | 59.0° | 47.8° |
| C20 | C11 | C12 | H10 | 175.8° | 164.5° |
| C12 | C11 | C20 | O1 | 28.0° | 180.0° |
| C11 | C12 | C13 | C17 | 59.4° | 93.2° |
| C11 | C12 | C13 | H9 | 121.6° | 121.9° |
| C11 | C12 | C13 | H10 | 121.6° | 121.7° |
| C11 | C12 | C13 | C14 | 72.3° | 30.3° |
| C11 | C12 | H9 | H10 | 114.9° | 117.3° |
| C11 | C12 | C13 | H11 | 173.1° | 152.6° |
| O1 | C20 | C11 | H8 | 88.8° | 68.6° |
| C20 | O1 | C21 | H24 | 180.0° | 60.0° |
| C20 | O1 | C21 | H25 | 60.0° | 180.0° |
| C20 | O1 | C21 | H26 | 60.0° | 60.0° |
| N2 | C17 | C13 | H13 | 120.3° | 120.7° |
| N2 | C17 | C13 | H14 | 120.3° | 119.8° |
| N2 | C17 | C13 | C12 | 128.3° | 82.7° |
| C17 | N2 | C16 | C15 | 43.1° | 8.5° |
| N2 | C17 | C13 | C14 | 4.9° | 44.4° |
| C17 | N2 | C10 | H6 | 58.0° | 165.6° |
| C17 | N2 | C10 | H7 | 178.3° | 44.8° |
| N2 | C17 | C13 | H11 | 118.0° | 162.9° |
| C17 | N2 | C16 | H12 | 136.8° | 170.2° |
| N2 | C17 | H13 | H14 | 119.2° | 120.4° |
| C16 | N2 | C17 | C13 | 42.0° | 38.6° |
| N2 | C16 | C15 | H12 | 180.0° | 178.7° |
| N2 | C16 | C15 | C14 | 4.1° | 15.8° |
| N2 | C16 | C15 | C18 | 170.7° | 167.2° |
| C16 | N2 | C10 | H6 | 130.7° | 17.5° |
| C16 | N2 | C10 | H7 | 10.4° | 138.2° |
| C16 | N2 | C17 | H13 | 162.2° | 158.9° |
| C16 | N2 | C17 | H14 | 78.3° | 80.8° |
| C17 | C13 | C12 | C14 | 131.6° | 123.5° |
| C17 | C13 | C12 | H11 | 113.7° | 114.2° |
| C17 | C13 | C14 | H11 | 112.8° | 117.4° |
| C17 | C13 | C14 | C15 | 30.6° | 25.3° |
| C17 | C13 | C12 | H9 | 179.1° | 144.9° |
| C17 | C13 | C12 | H10 | 62.2° | 28.5° |
| C13 | C17 | H13 | H14 | 119.2° | 119.2° |
| C17 | C13 | C14 | H19 | 149.4° | 154.4° |
| C12 | C13 | C14 | H11 | 114.3° | 121.5° |
| C12 | C13 | C14 | C15 | 163.4° | 95.7° |
| C13 | C12 | C11 | H8 | 179.5° | 174.5° |
| C13 | C12 | H9 | H10 | 114.9° | 117.0° |
| C12 | C13 | C17 | H13 | 8.1° | 38.0° |
| C12 | C13 | C17 | H14 | 111.4° | 157.5° |
| C12 | C13 | C14 | H19 | 16.6° | 84.6° |
| C16 | C15 | C14 | C13 | 32.6° | 5.0° |
| C16 | C15 | C14 | C18 | 175.3° | 177.0° |
| C16 | C15 | C18 | C19 | 18.2° | 85.0° |
| C16 | C15 | C18 | H15 | 102.6° | 35.0° |
| C16 | C15 | C18 | H16 | 138.9° | 154.9° |
| C16 | C15 | C14 | H19 | 147.4° | 175.3° |
| O1 | C21 | H24 | H25 | 120.0° | 120.0° |
| O1 | C21 | H24 | H26 | 120.0° | 120.0° |
| O1 | C21 | H25 | H26 | 120.0° | 120.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.7° |
| C13 | C14 | C15 | C18 | 152.1° | 178.1° |
| C14 | C13 | C12 | H9 | 49.3° | 91.6° |
| C14 | C13 | C12 | H10 | 166.1° | 152.0° |
| C14 | C13 | C17 | H13 | 125.2° | 165.2° |
| C14 | C13 | C17 | H14 | 115.4° | 75.3° |
| C14 | C15 | C18 | C19 | 167.0° | 98.1° |
| C15 | C14 | C13 | H11 | 82.2° | 142.8° |
| C14 | C15 | C16 | H12 | 175.9° | 165.5° |
| C14 | C15 | C18 | H15 | 72.2° | 141.9° |
| C14 | C15 | C18 | H16 | 46.3° | 22.0° |
| C15 | C18 | C19 | H15 | 120.8° | 120.0° |
| C15 | C18 | C19 | H16 | 120.8° | 120.1° |
| C18 | C15 | C16 | H12 | 9.3° | 11.5° |
| C15 | C18 | H15 | H16 | 117.6° | 120.0° |
| C18 | C15 | C14 | H19 | 27.9° | 1.7° |
| C15 | C18 | C19 | H21 | 180.0° | 180.0° |
| C15 | C18 | C19 | H22 | 60.0° | 60.0° |
| C15 | C18 | C19 | H23 | 60.0° | 59.9° |
| C19 | C18 | H15 | H16 | 117.6° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 119.9° |
| C18 | C19 | H21 | H23 | 120.0° | 120.0° |
| C18 | C19 | H22 | H23 | 120.0° | 119.9° |
| H1 | C1 | C2 | H17 | 1.4° | 0.3° |
| H2 | C3 | C4 | H3 | 3.0° | 0.3° |
| H2 | C3 | C2 | H17 | 1.3° | 0.4° |
| H4 | C9 | C10 | H6 | 79.0° | 177.5° |
| H4 | C9 | C10 | H7 | 41.3° | 61.0° |
| H4 | C9 | C8 | H27 | 138.2° | 68.7° |
| H5 | C9 | C10 | H6 | 162.3° | 65.5° |
| H5 | C9 | C10 | H7 | 77.4° | 56.0° |
| H5 | C9 | C8 | H27 | 103.1° | 49.2° |
| H8 | C11 | C12 | H9 | 57.9° | 63.7° |
| H8 | C11 | C12 | H10 | 58.9° | 52.9° |
| H9 | C12 | C13 | H11 | 65.3° | 30.7° |
| H10 | C12 | C13 | H11 | 51.5° | 85.7° |
| H11 | C13 | C17 | H13 | 121.8° | 76.3° |
| H11 | C13 | C17 | H14 | 2.3° | 43.1° |
| H11 | C13 | C14 | H19 | 97.8° | 36.9° |
| H15 | C18 | C19 | H21 | 59.2° | 60.0° |
| H15 | C18 | C19 | H22 | 179.2° | 180.0° |
| H15 | C18 | C19 | H23 | 60.8° | 60.1° |
| H16 | C18 | C19 | H21 | 59.3° | 59.9° |
| H16 | C18 | C19 | H22 | 60.8° | 60.1° |
| H16 | C18 | C19 | H23 | 179.3° | 180.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.1° |
| H24 | C21 | H25 | H26 | 119.9° | 120.0° |
