YJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C15 | C8 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.47Å | Aromatic |
| C20 | C22 | sing | 1.37Å | 1.42Å | Aromatic |
| C20 | C17 | doub | 1.40Å | 1.49Å | Aromatic |
| C22 | N23 | doub | 1.32Å | 1.44Å | Aromatic |
| C21 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N23 | sing | 1.32Å | 1.43Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.48Å | Aromatic |
| C3 | C1 | sing | 1.47Å | 1.44Å | |
| C7 | C9 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | N12 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C2 | sing | 1.46Å | 1.43Å | |
| C5 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N12 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.36Å | |
| C1 | N4 | sing | 1.39Å | 1.44Å | |
| C9 | N4 | sing | 1.34Å | 1.36Å | |
| C9 | O16 | doub | 1.22Å | 1.28Å | |
| C2 | C6 | sing | 1.51Å | 1.58Å | |
| C6 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N4 | sing | 1.47Å | 1.52Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C15 | C8 | 127.6° | 120.5° |
| C15 | C19 | C14 | 115.1° | 120.6° |
| C19 | C15 | H15 | 116.2° | 119.8° |
| C15 | C19 | H19 | 122.5° | 119.7° |
| C15 | C8 | C3 | 117.1° | 119.8° |
| C8 | C15 | H15 | 116.2° | 119.7° |
| C15 | C8 | H8 | 121.5° | 120.1° |
| C19 | C14 | C7 | 121.7° | 119.8° |
| C14 | C19 | H19 | 122.5° | 119.7° |
| C19 | C14 | H14 | 119.2° | 120.1° |
| C8 | C3 | C7 | 117.9° | 119.7° |
| C8 | C3 | C1 | 136.0° | 134.3° |
| C3 | C8 | H8 | 121.5° | 120.1° |
| C14 | C7 | C3 | 120.7° | 119.6° |
| C14 | C7 | C9 | 129.4° | 133.6° |
| C7 | C14 | H14 | 119.2° | 120.1° |
| C22 | C20 | C17 | 115.5° | 118.8° |
| C20 | C22 | N23 | 123.5° | 121.5° |
| C22 | C20 | H20 | 122.2° | 120.6° |
| C20 | C22 | H22 | 118.3° | 119.2° |
| C20 | C17 | C18 | 119.7° | 118.1° |
| C20 | C17 | N11 | 127.9° | 134.5° |
| C17 | C20 | H20 | 122.3° | 120.6° |
| C22 | N23 | C21 | 118.6° | 122.4° |
| N23 | C22 | H22 | 118.2° | 119.3° |
| C18 | C21 | N23 | 120.3° | 120.2° |
| C21 | C18 | C17 | 122.4° | 119.0° |
| C21 | C18 | N12 | 131.1° | 134.8° |
| C18 | C21 | H21 | 119.9° | 119.9° |
| N23 | C21 | H21 | 119.9° | 119.9° |
| C7 | C3 | C1 | 105.9° | 106.0° |
| C3 | C7 | C9 | 109.9° | 106.7° |
| C3 | C1 | C2 | 134.4° | 128.8° |
| C3 | C1 | N4 | 104.7° | 108.2° |
| C7 | C9 | N4 | 103.9° | 109.0° |
| C7 | C9 | O16 | 130.8° | 125.5° |
| C18 | C17 | N11 | 112.4° | 107.5° |
| C17 | C18 | N12 | 106.5° | 106.2° |
| C17 | N11 | C5 | 100.9° | 109.8° |
| C18 | N12 | C5 | 103.1° | 107.0° |
| C18 | N12 | H12 | 128.5° | 126.5° |
| C2 | C5 | N11 | 123.3° | 125.2° |
| C2 | C5 | N12 | 119.5° | 125.2° |
| C5 | C2 | C1 | 124.8° | 121.0° |
| C5 | C2 | C6 | 117.0° | 121.0° |
| N11 | C5 | N12 | 117.2° | 109.6° |
| C5 | N12 | H12 | 128.4° | 126.5° |
| C2 | C1 | N4 | 120.8° | 123.0° |
| C1 | C2 | C6 | 118.2° | 118.1° |
| C1 | N4 | C9 | 115.5° | 110.0° |
| C1 | N4 | C10 | 124.5° | 122.4° |
| N4 | C9 | O16 | 125.3° | 125.5° |
| C9 | N4 | C10 | 120.0° | 127.6° |
| C2 | C6 | C13 | 114.5° | 109.9° |
| C2 | C6 | H61C | 107.8° | 109.4° |
| C2 | C6 | H62C | 107.8° | 109.3° |
| C6 | C13 | C10 | 112.2° | 110.1° |
| C13 | C6 | H61C | 107.8° | 109.4° |
| C13 | C6 | H62C | 107.8° | 109.4° |
| C6 | C13 | H131 | 108.6° | 109.4° |
| C6 | C13 | H132 | 108.6° | 109.3° |
| C13 | C10 | N4 | 112.2° | 108.0° |
| C10 | C13 | H131 | 108.6° | 109.4° |
| C10 | C13 | H132 | 108.6° | 109.4° |
| C13 | C10 | H101 | 108.6° | 109.8° |
| C13 | C10 | H102 | 108.6° | 109.7° |
| N4 | C10 | H101 | 108.6° | 109.8° |
| N4 | C10 | H102 | 108.6° | 109.8° |
| H61C | C6 | H62C | 111.1° | 109.3° |
| H131 | C13 | H132 | 110.3° | 109.3° |
| H101 | C10 | H102 | 110.3° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C15 | C8 | H15 | 180.0° | 179.7° |
| C15 | C19 | C14 | H19 | 180.0° | 180.0° |
| C19 | C15 | C8 | C3 | 2.1° | 0.1° |
| C15 | C19 | C14 | C7 | 1.4° | 0.0° |
| C19 | C15 | C8 | H8 | 177.9° | 180.0° |
| C15 | C19 | C14 | H14 | 178.7° | 180.0° |
| C8 | C15 | C19 | C14 | 1.9° | 0.0° |
| C15 | C8 | C3 | H8 | 180.0° | 179.9° |
| C15 | C8 | C3 | C7 | 1.6° | 0.1° |
| C15 | C8 | C3 | C1 | 174.7° | 179.8° |
| C8 | C15 | C19 | H19 | 178.1° | 180.0° |
| C19 | C14 | C7 | H14 | 180.0° | 180.0° |
| C19 | C14 | C7 | C3 | 1.1° | 0.0° |
| C19 | C14 | C7 | C9 | 177.4° | 179.9° |
| C14 | C19 | C15 | H15 | 178.1° | 179.6° |
| C8 | C3 | C7 | C14 | 1.2° | 0.1° |
| C8 | C3 | C7 | C1 | 175.0° | 179.9° |
| C8 | C3 | C7 | C9 | 177.6° | 179.9° |
| C8 | C3 | C1 | C2 | 1.2° | 0.4° |
| C8 | C3 | C1 | N4 | 176.0° | 179.4° |
| C3 | C8 | C15 | H15 | 177.9° | 179.7° |
| C14 | C7 | C3 | C9 | 178.8° | 180.0° |
| C14 | C7 | C3 | C1 | 176.2° | 179.8° |
| C14 | C7 | C9 | N4 | 177.0° | 179.7° |
| C14 | C7 | C9 | O16 | 2.7° | 0.4° |
| C7 | C14 | C19 | H19 | 178.7° | 180.0° |
| C22 | C20 | C17 | H20 | 180.0° | 179.7° |
| C20 | C22 | N23 | H22 | 180.0° | 179.9° |
| C20 | C22 | N23 | C21 | 1.5° | 0.1° |
| C22 | C20 | C17 | C18 | 0.0° | 0.0° |
| C22 | C20 | C17 | N11 | 179.1° | 180.0° |
| C17 | C20 | C22 | N23 | 1.3° | 0.1° |
| C20 | C17 | C18 | C21 | 1.2° | 0.1° |
| C20 | C17 | C18 | N11 | 179.2° | 180.0° |
| C20 | C17 | C18 | N12 | 179.9° | 180.0° |
| C20 | C17 | N11 | C5 | 179.9° | 180.0° |
| C17 | C20 | C22 | H22 | 178.7° | 179.9° |
| C22 | N23 | C21 | C18 | 0.3° | 0.0° |
| N23 | C22 | C20 | H20 | 178.6° | 179.8° |
| C22 | N23 | C21 | H21 | 179.8° | 179.9° |
| C18 | C21 | N23 | H21 | 180.0° | 179.9° |
| C21 | C18 | C17 | N12 | 178.7° | 179.9° |
| C21 | C18 | C17 | N11 | 179.6° | 180.0° |
| C21 | C18 | N12 | C5 | 178.9° | 179.9° |
| C21 | C18 | N12 | H12 | 1.1° | 0.1° |
| N23 | C21 | C18 | C17 | 1.1° | 0.1° |
| N23 | C21 | C18 | N12 | 179.4° | 179.9° |
| C21 | N23 | C22 | H22 | 178.5° | 180.0° |
| C7 | C3 | C1 | C2 | 174.9° | 179.5° |
| C7 | C3 | C1 | N4 | 2.3° | 0.7° |
| C3 | C7 | C9 | N4 | 1.6° | 0.3° |
| C3 | C7 | C9 | O16 | 178.6° | 179.7° |
| C7 | C3 | C8 | H8 | 178.4° | 180.0° |
| C3 | C7 | C14 | H14 | 178.9° | 179.9° |
| C1 | C3 | C7 | C9 | 2.5° | 0.2° |
| C3 | C1 | C2 | C5 | 4.0° | 0.8° |
| C3 | C1 | C2 | N4 | 176.8° | 179.8° |
| C3 | C1 | N4 | C9 | 1.5° | 0.9° |
| C3 | C1 | C2 | C6 | 173.9° | 179.2° |
| C3 | C1 | N4 | C10 | 178.1° | 178.8° |
| C1 | C3 | C8 | H8 | 5.3° | 0.2° |
| C7 | C9 | N4 | C1 | 0.1° | 0.7° |
| C7 | C9 | N4 | O16 | 179.8° | 180.0° |
| C7 | C9 | N4 | C10 | 179.7° | 178.9° |
| C9 | C7 | C14 | H14 | 2.6° | 0.1° |
| C18 | C17 | N11 | C5 | 1.0° | 0.0° |
| C17 | C18 | N12 | C5 | 0.3° | 0.1° |
| C18 | C17 | C20 | H20 | 180.0° | 179.7° |
| C17 | C18 | C21 | H21 | 178.9° | 180.0° |
| C17 | C18 | N12 | H12 | 179.7° | 180.0° |
| N11 | C17 | C18 | N12 | 0.9° | 0.0° |
| C17 | N11 | C5 | C2 | 178.6° | 180.0° |
| C17 | N11 | C5 | N12 | 0.9° | 0.0° |
| N11 | C17 | C20 | H20 | 1.0° | 0.3° |
| C18 | N12 | C5 | C2 | 178.2° | 180.0° |
| C18 | N12 | C5 | N11 | 0.4° | 0.0° |
| C18 | N12 | C5 | H12 | 180.0° | 180.0° |
| N12 | C18 | C21 | H21 | 0.5° | 0.1° |
| C2 | C5 | N11 | N12 | 177.7° | 180.0° |
| C5 | C2 | C1 | C6 | 177.8° | 180.0° |
| C5 | C2 | C1 | N4 | 179.2° | 179.0° |
| C5 | C2 | C6 | C13 | 152.2° | 149.2° |
| C2 | C5 | N12 | H12 | 1.8° | 0.0° |
| C5 | C2 | C6 | H61C | 87.8° | 29.0° |
| C5 | C2 | C6 | H62C | 32.2° | 90.7° |
| N11 | C5 | C2 | C1 | 43.7° | 64.4° |
| N11 | C5 | C2 | C6 | 138.5° | 115.5° |
| N11 | C5 | N12 | H12 | 179.6° | 180.0° |
| N12 | C5 | C2 | C1 | 138.6° | 115.6° |
| N12 | C5 | C2 | C6 | 39.2° | 64.4° |
| C2 | C1 | N4 | C9 | 176.2° | 179.3° |
| C1 | C2 | C6 | C13 | 29.8° | 30.8° |
| C2 | C1 | N4 | C10 | 4.3° | 1.0° |
| C1 | C2 | C6 | H61C | 90.2° | 151.0° |
| C1 | C2 | C6 | H62C | 149.8° | 89.3° |
| C1 | N4 | C9 | C10 | 179.6° | 179.6° |
| C1 | N4 | C9 | O16 | 179.9° | 179.2° |
| N4 | C1 | C2 | C6 | 3.0° | 1.0° |
| C1 | N4 | C10 | C13 | 15.7° | 26.5° |
| C1 | N4 | C10 | H101 | 104.3° | 146.2° |
| C1 | N4 | C10 | H102 | 135.7° | 93.0° |
| C9 | N4 | C10 | C13 | 163.9° | 153.1° |
| C9 | N4 | C10 | H101 | 76.1° | 33.4° |
| C9 | N4 | C10 | H102 | 43.9° | 87.4° |
| O16 | C9 | N4 | C10 | 0.5° | 1.1° |
| C2 | C6 | C13 | H61C | 120.0° | 120.1° |
| C2 | C6 | C13 | H62C | 120.0° | 120.1° |
| C2 | C6 | C13 | C10 | 48.7° | 58.4° |
| C2 | C6 | H61C | H62C | 118.0° | 119.7° |
| C2 | C6 | C13 | H131 | 168.8° | 61.8° |
| C2 | C6 | C13 | H132 | 71.3° | 178.6° |
| C6 | C13 | C10 | H131 | 120.0° | 120.2° |
| C6 | C13 | C10 | H132 | 120.0° | 120.2° |
| C6 | C13 | C10 | N4 | 40.7° | 55.2° |
| C13 | C6 | H61C | H62C | 117.9° | 119.8° |
| C6 | C13 | H131 | H132 | 118.9° | 119.7° |
| C6 | C13 | C10 | H101 | 79.3° | 174.9° |
| C6 | C13 | C10 | H102 | 160.7° | 64.4° |
| C13 | C10 | N4 | H101 | 120.0° | 119.7° |
| C13 | C10 | N4 | H102 | 120.0° | 119.6° |
| C10 | C13 | C6 | H61C | 71.3° | 178.5° |
| C10 | C13 | C6 | H62C | 168.8° | 61.7° |
| C10 | C13 | H131 | H132 | 118.9° | 119.8° |
| C13 | C10 | H101 | H102 | 118.9° | 120.7° |
| N4 | C10 | C13 | H131 | 160.7° | 64.9° |
| N4 | C10 | C13 | H132 | 79.3° | 175.4° |
| N4 | C10 | H101 | H102 | 118.9° | 120.8° |
| H15 | C15 | C19 | H19 | 1.9° | 0.4° |
| H15 | C15 | C8 | H8 | 2.1° | 0.4° |
| H19 | C19 | C14 | H14 | 1.3° | 0.0° |
| H20 | C20 | C22 | H22 | 1.3° | 0.4° |
| H61C | C6 | C13 | H131 | 48.8° | 58.4° |
| H61C | C6 | C13 | H132 | 168.7° | 61.3° |
| H62C | C6 | C13 | H131 | 71.2° | 178.1° |
| H62C | C6 | C13 | H132 | 48.7° | 58.5° |
| H131 | C13 | C10 | H101 | 40.7° | 54.8° |
| H131 | C13 | C10 | H102 | 79.3° | 175.5° |
| H132 | C13 | C10 | H101 | 160.7° | 64.9° |
| H132 | C13 | C10 | H102 | 40.7° | 55.8° |
