JE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| N1 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.39Å | 1.40Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.44Å | |
| O1 | C21 | doub | 1.21Å | 1.21Å | |
| N2 | C21 | sing | 1.34Å | 1.36Å | |
| N2 | C14 | sing | 1.47Å | 1.48Å | |
| C21 | C16 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.54Å | 1.54Å | |
| C15 | C16 | sing | 1.55Å | 1.55Å | |
| C16 | C17 | sing | 1.47Å | 1.47Å | |
| C16 | C18 | sing | 1.53Å | 1.57Å | |
| C17 | N3 | trip | 1.14Å | 1.13Å | |
| C18 | C20 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | H4 | 120.2° | 120.0° |
| C11 | C10 | H8 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | H4 | 120.2° | 120.0° |
| C11 | C12 | H9 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C10 | C9 | H7 | 119.6° | 120.0° |
| C9 | C10 | H8 | 120.0° | 120.0° |
| C12 | C13 | C8 | 120.8° | 120.0° |
| C13 | C12 | H9 | 119.9° | 120.0° |
| C12 | C13 | H10 | 119.6° | 120.0° |
| C9 | C8 | C13 | 118.4° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C8 | C9 | H7 | 119.6° | 120.0° |
| C13 | C8 | C7 | 120.9° | 120.0° |
| C8 | C13 | H10 | 119.6° | 120.0° |
| C | C1 | N1 | 116.5° | 119.6° |
| C | C1 | C2 | 121.5° | 119.5° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C8 | C7 | C6 | 110.6° | 109.5° |
| C8 | C7 | H5 | 109.2° | 109.5° |
| C8 | C7 | H6 | 109.2° | 109.5° |
| C1 | N1 | C5 | 118.4° | 121.8° |
| N1 | C1 | C2 | 122.0° | 120.9° |
| N1 | C5 | N | 115.0° | 119.7° |
| N1 | C5 | C4 | 123.7° | 120.7° |
| C1 | C2 | C3 | 118.6° | 119.2° |
| C1 | C2 | H16 | 120.7° | 120.4° |
| C5 | N | C6 | 128.3° | 120.0° |
| N | C5 | C4 | 121.3° | 119.7° |
| C5 | N | H19 | 115.9° | 120.0° |
| N | C6 | C7 | 113.8° | 120.0° |
| N | C6 | O | 124.6° | 120.0° |
| C6 | N | H19 | 115.8° | 120.0° |
| C5 | C4 | C3 | 117.1° | 119.0° |
| C5 | C4 | H1 | 121.4° | 120.5° |
| C7 | C6 | O | 121.6° | 120.0° |
| C6 | C7 | H5 | 109.2° | 109.5° |
| C6 | C7 | H6 | 109.1° | 109.5° |
| C2 | C3 | C4 | 120.2° | 118.4° |
| C2 | C3 | N2 | 121.6° | 120.8° |
| C3 | C2 | H16 | 120.7° | 120.4° |
| C4 | C3 | N2 | 118.3° | 120.8° |
| C3 | C4 | H1 | 121.5° | 120.6° |
| C3 | N2 | C21 | 126.3° | 124.3° |
| C3 | N2 | C14 | 120.5° | 124.4° |
| O1 | C21 | N2 | 125.7° | 124.9° |
| O1 | C21 | C16 | 126.6° | 124.9° |
| C21 | N2 | C14 | 113.1° | 111.3° |
| N2 | C21 | C16 | 107.6° | 110.1° |
| N2 | C14 | C15 | 103.7° | 105.5° |
| N2 | C14 | H2 | 110.9° | 110.2° |
| N2 | C14 | H3 | 110.9° | 110.3° |
| C21 | C16 | C15 | 103.7° | 104.2° |
| C21 | C16 | C17 | 111.3° | 110.5° |
| C21 | C16 | C18 | 105.1° | 110.6° |
| C14 | C15 | C16 | 102.1° | 101.7° |
| C15 | C14 | H2 | 110.9° | 110.2° |
| C15 | C14 | H3 | 110.9° | 110.3° |
| C14 | C15 | H11 | 111.3° | 110.9° |
| C14 | C15 | H12 | 111.3° | 111.0° |
| C15 | C16 | C17 | 115.8° | 110.4° |
| C15 | C16 | C18 | 112.1° | 110.5° |
| C16 | C15 | H11 | 111.3° | 111.0° |
| C16 | C15 | H12 | 111.3° | 111.0° |
| C17 | C16 | C18 | 108.4° | 110.4° |
| C16 | C17 | N3 | 177.0° | 179.9° |
| C16 | C18 | C20 | 122.4° | 117.5° |
| C16 | C18 | C19 | 121.6° | 117.5° |
| C16 | C18 | H13 | 113.6° | 115.5° |
| C20 | C18 | C19 | 59.9° | 60.0° |
| C18 | C20 | C19 | 60.0° | 60.0° |
| C20 | C18 | H13 | 114.6° | 117.5° |
| C18 | C20 | H17 | 120.0° | 117.5° |
| C18 | C20 | H18 | 120.0° | 117.5° |
| C18 | C19 | C20 | 60.1° | 60.0° |
| C19 | C18 | H13 | 114.6° | 117.5° |
| C18 | C19 | H14 | 120.0° | 117.5° |
| C18 | C19 | H15 | 120.0° | 117.5° |
| C20 | C19 | H14 | 120.0° | 117.5° |
| C20 | C19 | H15 | 120.0° | 117.5° |
| C19 | C20 | H17 | 120.0° | 117.5° |
| C19 | C20 | H18 | 120.0° | 117.5° |
| H2 | C14 | H3 | 109.5° | 110.2° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 110.9° |
| H14 | C19 | H15 | 109.5° | 115.5° |
| H17 | C20 | H18 | 109.5° | 115.6° |
| H20 | C | H21 | 109.5° | 109.4° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C11 | C10 | C9 | C8 | 1.5° | 0.0° |
| C11 | C10 | C9 | H7 | 178.5° | 180.0° |
| C10 | C11 | C12 | H9 | 178.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.5° | 0.0° |
| C12 | C11 | C10 | H8 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 179.5° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 2.3° | 0.0° |
| C10 | C9 | C8 | C7 | 176.6° | 180.0° |
| C9 | C10 | C11 | H4 | 179.6° | 179.8° |
| C12 | C13 | C8 | C9 | 1.3° | 0.0° |
| C12 | C13 | C8 | H10 | 180.0° | 180.0° |
| C12 | C13 | C8 | C7 | 177.6° | 180.0° |
| C13 | C12 | C11 | H4 | 178.7° | 179.8° |
| C9 | C8 | C13 | C7 | 178.9° | 180.0° |
| C9 | C8 | C7 | C6 | 128.8° | 90.0° |
| C9 | C8 | C7 | H5 | 111.0° | 30.0° |
| C9 | C8 | C7 | H6 | 8.7° | 150.0° |
| C8 | C9 | C10 | H8 | 178.5° | 180.0° |
| C9 | C8 | C13 | H10 | 178.7° | 180.0° |
| C13 | C8 | C7 | C6 | 50.0° | 90.0° |
| C13 | C8 | C7 | H5 | 70.1° | 150.0° |
| C13 | C8 | C7 | H6 | 170.2° | 30.0° |
| C13 | C8 | C9 | H7 | 177.7° | 180.0° |
| C8 | C13 | C12 | H9 | 179.5° | 180.0° |
| C | C1 | N1 | C2 | 178.4° | 179.4° |
| C | C1 | N1 | C5 | 177.5° | 179.7° |
| C | C1 | C2 | C3 | 177.0° | 180.0° |
| C | C1 | C2 | H16 | 3.0° | 0.6° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.1° |
| C8 | C7 | C6 | N | 90.5° | 180.0° |
| C8 | C7 | C6 | H5 | 120.2° | 120.0° |
| C8 | C7 | C6 | H6 | 120.2° | 120.0° |
| C8 | C7 | C6 | O | 89.7° | 0.0° |
| C8 | C7 | H5 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | H7 | 3.4° | 0.0° |
| C7 | C8 | C13 | H10 | 2.4° | 0.0° |
| C1 | N1 | C5 | N | 177.2° | 179.5° |
| C1 | N1 | C5 | C4 | 0.3° | 0.6° |
| N1 | C1 | C2 | C3 | 1.3° | 0.6° |
| N1 | C1 | C2 | H16 | 178.7° | 180.0° |
| N1 | C1 | C | H20 | 0.0° | 90.5° |
| N1 | C1 | C | H21 | 120.0° | 29.4° |
| N1 | C1 | C | H22 | 120.0° | 149.5° |
| C5 | N1 | C1 | C2 | 0.9° | 0.9° |
| N1 | C5 | N | C4 | 177.6° | 180.0° |
| N1 | C5 | N | C6 | 161.1° | 5.0° |
| N1 | C5 | C4 | C3 | 0.3° | 0.0° |
| N1 | C5 | C4 | H1 | 179.7° | 179.7° |
| N1 | C5 | N | H19 | 18.9° | 174.9° |
| C1 | C2 | C3 | H16 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | N2 | 177.5° | 180.0° |
| C2 | C1 | C | H20 | 178.4° | 90.0° |
| C2 | C1 | C | H21 | 61.6° | 150.0° |
| C2 | C1 | C | H22 | 58.4° | 30.0° |
| C5 | N | C6 | H19 | 180.0° | 179.9° |
| C5 | N | C6 | C7 | 173.3° | 174.9° |
| C5 | N | C6 | O | 6.5° | 5.1° |
| N | C5 | C4 | C3 | 177.1° | 180.0° |
| N | C5 | C4 | H1 | 2.9° | 0.2° |
| C6 | N | C5 | C4 | 21.3° | 174.9° |
| N | C6 | C7 | O | 179.8° | 180.0° |
| N | C6 | C7 | H5 | 149.3° | 60.0° |
| N | C6 | C7 | H6 | 29.7° | 60.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | N2 | 178.1° | 179.7° |
| C4 | C5 | N | H19 | 158.7° | 5.1° |
| C6 | C7 | H5 | H6 | 119.4° | 120.0° |
| C7 | C6 | N | H19 | 6.7° | 5.1° |
| O | C6 | C7 | H5 | 30.5° | 120.0° |
| O | C6 | C7 | H6 | 150.2° | 120.0° |
| O | C6 | N | H19 | 173.5° | 174.9° |
| C2 | C3 | C4 | N2 | 178.8° | 180.0° |
| C2 | C3 | N2 | C21 | 3.1° | 0.0° |
| C2 | C3 | N2 | C14 | 178.7° | 179.9° |
| C2 | C3 | C4 | H1 | 179.2° | 180.0° |
| C4 | C3 | N2 | C21 | 175.7° | 179.9° |
| C4 | C3 | N2 | C14 | 0.1° | 0.0° |
| C4 | C3 | C2 | H16 | 178.7° | 179.5° |
| C3 | N2 | C21 | O1 | 12.6° | 0.5° |
| C3 | N2 | C21 | C14 | 175.9° | 179.9° |
| C3 | N2 | C21 | C16 | 169.7° | 179.6° |
| C3 | N2 | C14 | C15 | 169.9° | 163.0° |
| N2 | C3 | C4 | H1 | 1.9° | 0.0° |
| C3 | N2 | C14 | H2 | 50.8° | 78.1° |
| C3 | N2 | C14 | H3 | 71.1° | 43.9° |
| N2 | C3 | C2 | H16 | 2.5° | 0.6° |
| O1 | C21 | N2 | C16 | 177.7° | 179.9° |
| O1 | C21 | N2 | C14 | 171.5° | 179.6° |
| O1 | C21 | C16 | C15 | 154.0° | 163.8° |
| O1 | C21 | C16 | C17 | 28.8° | 45.1° |
| O1 | C21 | C16 | C18 | 88.2° | 77.5° |
| C21 | N2 | C14 | C15 | 14.0° | 17.0° |
| N2 | C21 | C16 | C15 | 23.7° | 16.3° |
| N2 | C21 | C16 | C17 | 148.8° | 134.9° |
| N2 | C21 | C16 | C18 | 94.1° | 102.5° |
| C21 | N2 | C14 | H2 | 133.1° | 102.0° |
| C21 | N2 | C14 | H3 | 105.1° | 136.1° |
| C14 | N2 | C21 | C16 | 6.2° | 0.4° |
| N2 | C14 | C15 | H2 | 119.1° | 118.9° |
| N2 | C14 | C15 | H3 | 119.1° | 119.1° |
| N2 | C14 | C15 | C16 | 27.2° | 25.4° |
| N2 | C14 | H2 | H3 | 122.7° | 122.0° |
| N2 | C14 | C15 | H11 | 91.6° | 92.7° |
| N2 | C14 | C15 | H12 | 146.0° | 143.5° |
| C21 | C16 | C15 | C14 | 30.9° | 24.8° |
| C21 | C16 | C15 | C17 | 122.2° | 118.7° |
| C21 | C16 | C15 | C18 | 112.9° | 118.9° |
| C21 | C16 | C17 | C18 | 115.1° | 122.7° |
| C21 | C16 | C17 | N3 | 90.6° | 127.8° |
| C21 | C16 | C18 | C20 | 87.0° | 65.1° |
| C21 | C16 | C18 | C19 | 159.1° | 133.8° |
| C21 | C16 | C15 | H11 | 88.0° | 93.3° |
| C21 | C16 | C15 | H12 | 149.7° | 142.9° |
| C21 | C16 | C18 | H13 | 57.6° | 80.5° |
| C14 | C15 | C16 | H11 | 118.8° | 118.1° |
| C14 | C15 | C16 | H12 | 118.8° | 118.1° |
| C14 | C15 | C16 | C17 | 153.0° | 143.4° |
| C14 | C15 | C16 | C18 | 82.0° | 94.1° |
| C15 | C14 | H2 | H3 | 122.7° | 122.0° |
| C14 | C15 | H11 | H12 | 123.4° | 123.8° |
| C15 | C16 | C17 | C18 | 126.8° | 122.5° |
| C15 | C16 | C17 | N3 | 151.3° | 117.5° |
| C15 | C16 | C18 | C20 | 161.0° | 180.0° |
| C15 | C16 | C18 | C19 | 88.9° | 111.3° |
| C16 | C15 | C14 | H2 | 146.3° | 93.5° |
| C16 | C15 | C14 | H3 | 91.8° | 144.5° |
| C16 | C15 | H11 | H12 | 123.4° | 123.9° |
| C15 | C16 | C18 | H13 | 54.4° | 34.4° |
| C17 | C16 | C18 | C20 | 32.1° | 57.5° |
| C17 | C16 | C18 | C19 | 40.0° | 11.1° |
| C17 | C16 | C15 | H11 | 34.2° | 25.4° |
| C17 | C16 | C15 | H12 | 88.2° | 98.4° |
| C17 | C16 | C18 | H13 | 176.7° | 156.8° |
| C18 | C16 | C17 | N3 | 24.5° | 5.1° |
| C16 | C18 | C20 | C19 | 110.4° | 107.5° |
| C16 | C18 | C20 | H13 | 144.3° | 145.0° |
| C16 | C18 | C19 | H13 | 143.0° | 145.0° |
| C18 | C16 | C15 | H11 | 159.2° | 147.9° |
| C18 | C16 | C15 | H12 | 36.8° | 24.1° |
| C16 | C18 | C19 | H14 | 2.2° | 0.0° |
| C16 | C18 | C19 | H15 | 138.8° | 145.0° |
| C16 | C18 | C20 | H17 | 140.1° | 145.0° |
| C16 | C18 | C20 | H18 | 1.0° | 0.0° |
| C20 | C18 | C19 | H13 | 105.3° | 107.5° |
| C18 | C20 | C19 | H17 | 109.5° | 107.5° |
| C18 | C20 | C19 | H18 | 109.5° | 107.5° |
| C20 | C18 | C19 | H14 | 109.5° | 107.5° |
| C20 | C18 | C19 | H15 | 109.5° | 107.5° |
| C18 | C20 | H17 | H18 | 144.7° | 145.7° |
| C18 | C19 | H14 | H15 | 144.7° | 145.6° |
| C20 | C19 | H14 | H15 | 144.7° | 145.7° |
| C19 | C20 | H17 | H18 | 144.7° | 145.7° |
| H2 | C14 | C15 | H11 | 27.5° | 148.4° |
| H2 | C14 | C15 | H12 | 94.9° | 24.6° |
| H3 | C14 | C15 | H11 | 149.3° | 26.4° |
| H3 | C14 | C15 | H12 | 26.9° | 97.3° |
| H4 | C11 | C10 | H8 | 0.4° | 0.2° |
| H4 | C11 | C12 | H9 | 1.3° | 0.2° |
| H7 | C9 | C10 | H8 | 1.5° | 0.0° |
| H9 | C12 | C13 | H10 | 0.5° | 0.0° |
| H13 | C18 | C19 | H14 | 145.2° | 145.0° |
| H13 | C18 | C19 | H15 | 4.2° | 0.0° |
| H13 | C18 | C20 | H17 | 4.2° | 0.0° |
| H13 | C18 | C20 | H18 | 145.2° | 145.0° |
| H14 | C19 | C20 | H17 | 141.0° | 145.0° |
| H14 | C19 | C20 | H18 | 0.0° | 0.1° |
| H15 | C19 | C20 | H17 | 0.0° | 0.0° |
| H15 | C19 | C20 | H18 | 141.0° | 145.1° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
