JEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| O2 | C3 | sing | 1.36Å | 1.34Å | |
| C3 | N4 | doub | 1.32Å | 1.30Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | N5 | sing | 1.28Å | 1.36Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C6 | N9 | sing | 1.39Å | 1.38Å | |
| C7 | C8 | doub | 1.38Å | 1.34Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C10 | sing | 1.47Å | 1.46Å | |
| N9 | C14 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C15 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C21 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11 | 118.0° | 109.5° |
| O2 | C1 | H12 | 109.1° | 109.5° |
| O2 | C1 | H13 | 109.1° | 109.4° |
| C1 | O2 | C3 | 118.0° | 106.8° |
| H11 | C1 | H12 | 109.1° | 109.5° |
| H11 | C1 | H13 | 109.2° | 109.5° |
| H12 | C1 | H13 | 100.9° | 109.4° |
| O2 | C3 | N4 | 120.1° | 120.0° |
| O2 | C3 | C8 | 116.3° | 120.1° |
| N4 | C3 | C8 | 123.6° | 119.9° |
| C3 | N4 | N5 | 118.7° | 122.2° |
| C3 | C8 | C7 | 117.9° | 118.0° |
| C3 | C8 | H8 | 123.5° | 121.0° |
| N4 | N5 | C6 | 120.8° | 122.2° |
| N5 | C6 | C7 | 120.9° | 119.8° |
| N5 | C6 | N9 | 118.8° | 120.2° |
| C7 | C6 | N9 | 120.2° | 120.0° |
| C6 | C7 | C8 | 118.0° | 117.9° |
| C6 | C7 | H7 | 124.1° | 121.0° |
| C6 | N9 | C10 | 117.9° | 106.7° |
| C6 | N9 | C14 | 117.1° | 106.7° |
| C8 | C7 | H7 | 117.9° | 121.1° |
| C7 | C8 | H8 | 118.5° | 121.0° |
| C10 | N9 | C14 | 108.6° | 106.9° |
| N9 | C10 | C11 | 111.1° | 109.6° |
| N9 | C10 | H101 | 111.6° | 109.4° |
| N9 | C10 | H102 | 111.6° | 109.4° |
| N9 | C14 | C13 | 111.1° | 109.6° |
| N9 | C14 | H141 | 111.6° | 109.4° |
| N9 | C14 | H142 | 111.6° | 109.5° |
| C11 | C10 | H101 | 111.6° | 109.4° |
| C11 | C10 | H102 | 111.6° | 109.5° |
| C10 | C11 | N12 | 112.3° | 109.7° |
| C10 | C11 | H111 | 111.2° | 109.4° |
| C10 | C11 | H112 | 111.1° | 109.4° |
| H101 | C10 | H102 | 98.8° | 109.4° |
| N12 | C11 | H111 | 111.2° | 109.5° |
| N12 | C11 | H112 | 111.2° | 109.4° |
| C11 | N12 | C13 | 111.2° | 106.9° |
| C11 | N12 | C15 | 117.8° | 106.7° |
| H111 | C11 | H112 | 99.2° | 109.4° |
| C13 | N12 | C15 | 117.1° | 106.7° |
| N12 | C13 | C14 | 112.1° | 109.7° |
| N12 | C13 | H131 | 111.3° | 109.5° |
| N12 | C13 | H132 | 111.2° | 109.4° |
| N12 | C15 | C16 | 122.9° | 120.1° |
| N12 | C15 | C20 | 121.0° | 120.1° |
| C14 | C13 | H131 | 111.3° | 109.5° |
| C14 | C13 | H132 | 111.3° | 109.4° |
| C13 | C14 | H141 | 111.6° | 109.4° |
| C13 | C14 | H142 | 111.6° | 109.4° |
| H131 | C13 | H132 | 99.1° | 109.4° |
| H141 | C14 | H142 | 98.8° | 109.4° |
| C16 | C15 | C20 | 116.1° | 119.8° |
| C15 | C16 | C17 | 122.9° | 120.0° |
| C15 | C16 | H16 | 118.8° | 120.0° |
| C15 | C20 | C19 | 121.2° | 119.9° |
| C15 | C20 | H20 | 120.8° | 120.0° |
| C17 | C16 | H16 | 118.3° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.1° |
| C16 | C17 | C21 | 120.0° | 120.0° |
| C18 | C17 | C21 | 121.2° | 119.9° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C17 | C21 | H211 | 120.0° | 109.5° |
| C17 | C21 | H212 | 108.4° | 109.5° |
| C17 | C21 | H213 | 108.4° | 109.5° |
| C19 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | 121.1° | 120.1° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.2° | 120.0° |
| C19 | C20 | H20 | 118.0° | 120.1° |
| H211 | C21 | H212 | 108.4° | 109.4° |
| H211 | C21 | H213 | 108.5° | 109.5° |
| H212 | C21 | H213 | 101.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11 | H12 | 125.2° | 120.1° |
| O2 | C1 | H11 | H13 | 125.3° | 119.9° |
| O2 | C1 | H12 | H13 | 114.8° | 119.9° |
| C1 | O2 | C3 | N4 | 16.1° | 0.2° |
| C1 | O2 | C3 | C8 | 164.1° | 179.9° |
| H11 | C1 | H12 | H13 | 115.0° | 120.0° |
| H11 | C1 | O2 | C3 | 180.0° | 59.9° |
| H12 | C1 | O2 | C3 | 54.7° | 180.0° |
| H13 | C1 | O2 | C3 | 54.7° | 60.0° |
| O2 | C3 | N4 | C8 | 179.8° | 179.7° |
| O2 | C3 | N4 | N5 | 179.3° | 179.8° |
| O2 | C3 | C8 | C7 | 179.4° | 180.0° |
| O2 | C3 | C8 | H8 | 0.6° | 0.1° |
| C3 | N4 | N5 | C6 | 0.8° | 0.5° |
| N4 | C3 | C8 | C7 | 0.4° | 0.4° |
| N4 | C3 | C8 | H8 | 179.6° | 179.8° |
| C8 | C3 | N4 | N5 | 0.5° | 0.6° |
| C3 | C8 | C7 | C6 | 0.9° | 0.1° |
| C3 | C8 | C7 | H8 | 180.0° | 179.9° |
| C3 | C8 | C7 | H7 | 179.1° | 180.0° |
| N4 | N5 | C6 | C7 | 2.2° | 0.3° |
| N4 | N5 | C6 | N9 | 173.7° | 179.8° |
| N5 | C6 | C7 | N9 | 175.9° | 180.0° |
| N5 | C6 | C7 | C8 | 2.2° | 0.1° |
| N5 | C6 | C7 | H7 | 177.9° | 180.0° |
| N5 | C6 | N9 | C10 | 32.1° | 0.0° |
| N5 | C6 | N9 | C14 | 164.6° | 114.0° |
| C6 | C7 | C8 | H7 | 179.9° | 179.9° |
| C6 | C7 | C8 | H8 | 179.1° | 180.0° |
| C7 | C6 | N9 | C10 | 152.0° | 180.0° |
| C7 | C6 | N9 | C14 | 19.5° | 66.1° |
| N9 | C6 | C7 | C8 | 173.6° | 180.0° |
| N9 | C6 | C7 | H7 | 6.3° | 0.1° |
| C6 | N9 | C10 | C14 | 136.2° | 113.9° |
| C6 | N9 | C10 | C11 | 164.4° | 175.1° |
| C6 | N9 | C10 | H101 | 70.4° | 55.0° |
| C6 | N9 | C10 | H102 | 39.1° | 64.8° |
| C6 | N9 | C14 | C13 | 163.8° | 175.0° |
| C6 | N9 | C14 | H141 | 38.6° | 64.9° |
| C6 | N9 | C14 | H142 | 70.9° | 55.0° |
| H7 | C7 | C8 | H8 | 0.9° | 0.1° |
| N9 | C10 | C11 | H101 | 125.2° | 120.0° |
| N9 | C10 | C11 | H102 | 125.3° | 120.1° |
| N9 | C10 | H101 | H102 | 117.5° | 119.9° |
| N9 | C10 | C11 | N12 | 56.5° | 62.9° |
| N9 | C10 | C11 | H111 | 178.2° | 176.9° |
| N9 | C10 | C11 | H112 | 68.7° | 57.1° |
| C10 | N9 | C14 | C13 | 59.6° | 61.2° |
| C10 | N9 | C14 | H141 | 175.2° | 178.7° |
| C10 | N9 | C14 | H142 | 65.6° | 58.8° |
| C14 | N9 | C10 | C11 | 59.4° | 61.2° |
| C14 | N9 | C10 | H101 | 65.8° | 58.8° |
| C14 | N9 | C10 | H102 | 175.3° | 178.7° |
| N9 | C14 | C13 | N12 | 56.3° | 62.9° |
| N9 | C14 | C13 | H141 | 125.3° | 120.0° |
| N9 | C14 | C13 | H142 | 125.3° | 120.1° |
| N9 | C14 | C13 | H131 | 178.4° | 176.9° |
| N9 | C14 | C13 | H132 | 69.0° | 57.1° |
| N9 | C14 | H141 | H142 | 117.6° | 119.9° |
| C11 | C10 | H101 | H102 | 117.5° | 120.0° |
| C10 | C11 | N12 | H111 | 125.3° | 120.1° |
| C10 | C11 | N12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 117.0° | 119.8° |
| C10 | C11 | N12 | C13 | 51.3° | 61.1° |
| C10 | C11 | N12 | C15 | 169.6° | 175.1° |
| H101 | C10 | C11 | N12 | 68.7° | 57.1° |
| H101 | C10 | C11 | H111 | 56.6° | 63.1° |
| H101 | C10 | C11 | H112 | 166.0° | 177.1° |
| H102 | C10 | C11 | N12 | 178.2° | 177.0° |
| H102 | C10 | C11 | H111 | 52.9° | 56.8° |
| H102 | C10 | C11 | H112 | 56.5° | 63.0° |
| N12 | C11 | H111 | H112 | 117.0° | 119.9° |
| C11 | N12 | C13 | C15 | 139.5° | 113.9° |
| C11 | N12 | C13 | C14 | 51.3° | 61.2° |
| C11 | N12 | C13 | H131 | 176.6° | 178.7° |
| C11 | N12 | C13 | H132 | 74.0° | 58.9° |
| C11 | N12 | C15 | C16 | 92.5° | 179.8° |
| C11 | N12 | C15 | C20 | 90.3° | 0.0° |
| H111 | C11 | N12 | C13 | 176.6° | 178.7° |
| H111 | C11 | N12 | C15 | 44.3° | 64.8° |
| H112 | C11 | N12 | C13 | 74.0° | 58.9° |
| H112 | C11 | N12 | C15 | 65.2° | 55.1° |
| N12 | C13 | C14 | H131 | 125.3° | 120.2° |
| N12 | C13 | C14 | H132 | 125.3° | 120.0° |
| N12 | C13 | H131 | H132 | 117.1° | 119.8° |
| N12 | C13 | C14 | H141 | 178.5° | 177.1° |
| N12 | C13 | C14 | H142 | 69.0° | 57.1° |
| C13 | N12 | C15 | C16 | 130.8° | 65.8° |
| C13 | N12 | C15 | C20 | 46.4° | 114.1° |
| C15 | N12 | C13 | C14 | 169.2° | 175.1° |
| C15 | N12 | C13 | H131 | 43.9° | 64.8° |
| C15 | N12 | C13 | H132 | 65.5° | 55.1° |
| N12 | C15 | C16 | C20 | 177.4° | 179.8° |
| N12 | C15 | C16 | C17 | 176.8° | 179.8° |
| N12 | C15 | C16 | H16 | 3.2° | 0.1° |
| N12 | C15 | C20 | C19 | 175.4° | 180.0° |
| N12 | C15 | C20 | H20 | 4.6° | 0.0° |
| C14 | C13 | H131 | H132 | 117.1° | 119.9° |
| C13 | C14 | H141 | H142 | 117.5° | 119.9° |
| H131 | C13 | C14 | H141 | 53.2° | 56.9° |
| H131 | C13 | C14 | H142 | 56.3° | 63.0° |
| H132 | C13 | C14 | H141 | 56.3° | 62.9° |
| H132 | C13 | C14 | H142 | 165.7° | 177.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.6° |
| C15 | C16 | C17 | C18 | 1.0° | 0.4° |
| C15 | C16 | C17 | C21 | 179.1° | 179.8° |
| C16 | C15 | C20 | C19 | 2.0° | 0.1° |
| C16 | C15 | C20 | H20 | 178.0° | 179.9° |
| C20 | C15 | C16 | C17 | 0.6° | 0.4° |
| C20 | C15 | C16 | H16 | 179.4° | 180.0° |
| C15 | C20 | C19 | C18 | 1.9° | 0.1° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | H19 | 178.1° | 180.0° |
| C16 | C17 | C18 | C21 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 1.1° | 0.2° |
| C16 | C17 | C18 | H18 | 178.9° | 179.8° |
| C16 | C17 | C21 | H211 | 180.0° | 89.8° |
| C16 | C17 | C21 | H212 | 54.7° | 30.2° |
| C16 | C17 | C21 | H213 | 54.7° | 150.2° |
| H16 | C16 | C17 | C18 | 179.0° | 180.0° |
| H16 | C16 | C17 | C21 | 0.9° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| C18 | C17 | C21 | H211 | 0.1° | 90.0° |
| C18 | C17 | C21 | H212 | 125.2° | 150.0° |
| C18 | C17 | C21 | H213 | 125.4° | 30.0° |
| C21 | C17 | C18 | C19 | 179.0° | 180.0° |
| C21 | C17 | C18 | H18 | 1.0° | 0.0° |
| C17 | C21 | H211 | H212 | 125.2° | 120.0° |
| C17 | C21 | H211 | H213 | 125.3° | 120.1° |
| C17 | C21 | H212 | H213 | 114.0° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 178.1° | 179.9° |
| H18 | C18 | C19 | C20 | 179.7° | 179.9° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| H19 | C19 | C20 | H20 | 1.9° | 0.0° |
| H211 | C21 | H212 | H213 | 114.2° | 119.9° |
