XJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | N4 | sing | 1.47Å | 1.42Å | |
| C13 | C14 | doub | 1.38Å | 1.45Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C14 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.58Å | |
| C9 | C8 | sing | 1.51Å | 1.57Å | |
| C6 | C2 | sing | 1.53Å | 1.57Å | |
| C6 | N7 | sing | 1.47Å | 1.34Å | |
| C2 | O01 | sing | 1.43Å | 1.38Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | N7 | sing | 1.45Å | 1.38Å | |
| C17 | C16 | sing | 1.52Å | 1.54Å | |
| N7 | C8 | sing | 1.47Å | 1.37Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | H21 | sing | 1.01Å | 1.00Å | |
| O01 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.0° | 120.1° |
| C12 | C11 | H12 | 120.5° | 120.0° |
| C11 | C12 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | 121.3° | 119.6° |
| C13 | C12 | H13 | 120.1° | 120.0° |
| C12 | C13 | H14 | 119.3° | 120.2° |
| C11 | C10 | C9 | 121.4° | 119.6° |
| C11 | C10 | H11 | 119.3° | 120.2° |
| C10 | C11 | H12 | 120.5° | 120.0° |
| C5 | N4 | C3 | 109.8° | 111.0° |
| N4 | C5 | H4 | 109.5° | 109.4° |
| N4 | C5 | H5 | 109.5° | 109.5° |
| N4 | C5 | H6 | 109.5° | 109.5° |
| C5 | N4 | H21 | 109.4° | 111.0° |
| C13 | C14 | C9 | 118.9° | 120.4° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C14 | C13 | H14 | 119.3° | 120.2° |
| C10 | C9 | C14 | 119.5° | 120.2° |
| C10 | C9 | C8 | 119.3° | 119.7° |
| C9 | C10 | H11 | 119.3° | 120.2° |
| N4 | C3 | C2 | 113.9° | 109.5° |
| N4 | C3 | H2 | 108.3° | 109.5° |
| N4 | C3 | H3 | 108.4° | 109.5° |
| C3 | N4 | H21 | 109.4° | 111.0° |
| C3 | C2 | C6 | 111.4° | 109.5° |
| C3 | C2 | O01 | 106.2° | 109.5° |
| C3 | C2 | H1 | 109.3° | 109.5° |
| C2 | C3 | H2 | 108.3° | 109.4° |
| C2 | C3 | H3 | 108.3° | 109.5° |
| C9 | C14 | C15 | 122.5° | 119.7° |
| C14 | C9 | C8 | 121.2° | 120.1° |
| C14 | C15 | C16 | 116.2° | 108.2° |
| C14 | C15 | H15 | 107.8° | 109.7° |
| C14 | C15 | H16 | 107.8° | 109.7° |
| C9 | C8 | N7 | 116.9° | 108.7° |
| C9 | C8 | H9 | 107.6° | 109.6° |
| C9 | C8 | H10 | 107.6° | 109.6° |
| C2 | C6 | N7 | 112.8° | 109.5° |
| C6 | C2 | O01 | 109.7° | 109.5° |
| C6 | C2 | H1 | 108.7° | 109.4° |
| C2 | C6 | H7 | 108.6° | 109.5° |
| C2 | C6 | H8 | 108.6° | 109.5° |
| C6 | N7 | C17 | 112.7° | 111.0° |
| C6 | N7 | C8 | 111.6° | 111.2° |
| N7 | C6 | H7 | 108.6° | 109.5° |
| N7 | C6 | H8 | 108.6° | 109.5° |
| O01 | C2 | H1 | 111.5° | 109.5° |
| C2 | O01 | H24 | 109.5° | 114.0° |
| C15 | C16 | C17 | 113.7° | 110.7° |
| C16 | C15 | H15 | 107.8° | 109.7° |
| C16 | C15 | H16 | 107.8° | 109.7° |
| C15 | C16 | H17 | 108.4° | 109.3° |
| C15 | C16 | H18 | 108.4° | 109.2° |
| N7 | C17 | C16 | 114.3° | 114.8° |
| C17 | N7 | C8 | 112.8° | 112.8° |
| N7 | C17 | H19 | 108.2° | 108.5° |
| N7 | C17 | H20 | 108.2° | 108.5° |
| C17 | C16 | H17 | 108.4° | 109.2° |
| C17 | C16 | H18 | 108.4° | 109.2° |
| C16 | C17 | H19 | 108.2° | 108.1° |
| C16 | C17 | H20 | 108.2° | 108.6° |
| N7 | C8 | H9 | 107.6° | 109.6° |
| N7 | C8 | H10 | 107.6° | 109.6° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.6° |
| H15 | C15 | H16 | 109.5° | 109.8° |
| H17 | C16 | H18 | 109.5° | 109.3° |
| H19 | C17 | H20 | 109.5° | 108.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C12 | C11 | C10 | H11 | 179.6° | 180.0° |
| C11 | C12 | C13 | H14 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.2° | 0.1° |
| C12 | C13 | C14 | C15 | 179.8° | 179.8° |
| C13 | C12 | C11 | H12 | 179.6° | 180.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 179.4° | 179.9° |
| C10 | C11 | C12 | H13 | 179.6° | 179.9° |
| C5 | N4 | C3 | H21 | 120.1° | 123.9° |
| C5 | N4 | C3 | C2 | 156.7° | 180.0° |
| C5 | N4 | C3 | H2 | 82.7° | 60.0° |
| C5 | N4 | C3 | H3 | 36.0° | 60.0° |
| N4 | C5 | H4 | H5 | 120.0° | 120.0° |
| N4 | C5 | H4 | H6 | 120.0° | 120.0° |
| N4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | C9 | C10 | 0.1° | 0.1° |
| C13 | C14 | C9 | C15 | 179.6° | 179.9° |
| C13 | C14 | C9 | C8 | 179.5° | 179.8° |
| C13 | C14 | C15 | C16 | 161.0° | 110.7° |
| C14 | C13 | C12 | H13 | 179.7° | 180.0° |
| C13 | C14 | C15 | H15 | 40.0° | 129.6° |
| C13 | C14 | C15 | H16 | 78.0° | 8.9° |
| C10 | C9 | C14 | C8 | 179.6° | 179.9° |
| C10 | C9 | C14 | C15 | 179.7° | 179.9° |
| C10 | C9 | C8 | N7 | 110.2° | 109.8° |
| C10 | C9 | C8 | H9 | 128.7° | 10.0° |
| C10 | C9 | C8 | H10 | 10.9° | 130.4° |
| C9 | C10 | C11 | H12 | 179.6° | 180.0° |
| N4 | C3 | C2 | H2 | 120.6° | 120.0° |
| N4 | C3 | C2 | H3 | 120.7° | 120.0° |
| N4 | C3 | C2 | C6 | 167.9° | 175.0° |
| N4 | C3 | C2 | O01 | 72.7° | 65.0° |
| N4 | C3 | C2 | H1 | 47.7° | 55.0° |
| N4 | C3 | H2 | H3 | 118.0° | 120.1° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | H5 | 60.0° | 60.0° |
| C3 | N4 | C5 | H6 | 60.0° | 60.0° |
| C3 | C2 | C6 | O01 | 117.3° | 120.0° |
| C3 | C2 | C6 | H1 | 120.6° | 120.0° |
| C3 | C2 | C6 | N7 | 173.2° | 180.0° |
| C3 | C2 | O01 | H1 | 119.0° | 120.0° |
| C2 | C3 | H2 | H3 | 118.0° | 120.0° |
| C3 | C2 | C6 | H7 | 66.3° | 60.0° |
| C3 | C2 | C6 | H8 | 52.7° | 60.0° |
| C2 | C3 | N4 | H21 | 36.6° | 56.1° |
| C3 | C2 | O01 | H24 | 180.0° | 60.0° |
| C9 | C14 | C15 | C16 | 19.4° | 69.2° |
| C14 | C9 | C8 | N7 | 70.2° | 70.3° |
| C14 | C9 | C8 | H9 | 50.8° | 169.9° |
| C14 | C9 | C8 | H10 | 168.7° | 49.5° |
| C14 | C9 | C10 | H11 | 179.8° | 180.0° |
| C9 | C14 | C13 | H14 | 179.8° | 180.0° |
| C9 | C14 | C15 | H15 | 140.4° | 50.5° |
| C9 | C14 | C15 | H16 | 101.6° | 171.2° |
| C15 | C14 | C9 | C8 | 0.1° | 0.2° |
| C14 | C15 | C16 | H15 | 121.0° | 119.7° |
| C14 | C15 | C16 | H16 | 121.0° | 119.7° |
| C14 | C15 | C16 | C17 | 35.7° | 84.4° |
| C15 | C14 | C13 | H14 | 0.2° | 0.1° |
| C14 | C15 | H15 | H16 | 116.9° | 120.7° |
| C14 | C15 | C16 | H17 | 156.4° | 155.2° |
| C14 | C15 | C16 | H18 | 84.9° | 35.8° |
| C9 | C8 | N7 | C6 | 75.7° | 148.3° |
| C9 | C8 | N7 | C17 | 52.5° | 86.3° |
| C9 | C8 | N7 | H9 | 121.1° | 119.8° |
| C9 | C8 | N7 | H10 | 121.1° | 119.8° |
| C9 | C8 | H9 | H10 | 116.6° | 120.4° |
| C8 | C9 | C10 | H11 | 0.6° | 0.1° |
| C2 | C6 | N7 | H7 | 120.5° | 120.0° |
| C2 | C6 | N7 | H8 | 120.5° | 120.0° |
| C6 | C2 | O01 | H1 | 120.5° | 120.0° |
| C2 | C6 | N7 | C17 | 149.6° | 170.0° |
| C2 | C6 | N7 | C8 | 82.2° | 63.6° |
| C6 | C2 | C3 | H2 | 71.4° | 55.0° |
| C6 | C2 | C3 | H3 | 47.2° | 65.0° |
| C2 | C6 | H7 | H8 | 118.5° | 120.0° |
| C6 | C2 | O01 | H24 | 59.5° | 60.1° |
| N7 | C6 | C2 | O01 | 69.5° | 60.0° |
| C6 | N7 | C17 | C8 | 127.6° | 125.5° |
| C6 | N7 | C17 | C16 | 164.5° | 165.5° |
| N7 | C6 | C2 | H1 | 52.7° | 60.0° |
| N7 | C6 | H7 | H8 | 118.5° | 120.0° |
| C6 | N7 | C8 | H9 | 163.3° | 28.4° |
| C6 | N7 | C8 | H10 | 45.4° | 91.9° |
| C6 | N7 | C17 | H19 | 74.8° | 73.5° |
| C6 | N7 | C17 | H20 | 43.8° | 43.8° |
| O01 | C2 | C3 | H2 | 47.9° | 175.0° |
| O01 | C2 | C3 | H3 | 166.6° | 55.0° |
| O01 | C2 | C6 | H7 | 51.0° | 60.0° |
| O01 | C2 | C6 | H8 | 170.0° | 180.0° |
| C15 | C16 | C17 | N7 | 92.2° | 67.6° |
| C15 | C16 | C17 | H17 | 120.6° | 120.4° |
| C15 | C16 | C17 | H18 | 120.7° | 120.2° |
| C16 | C15 | H15 | H16 | 117.0° | 120.6° |
| C15 | C16 | H17 | H18 | 118.1° | 119.4° |
| C15 | C16 | C17 | H19 | 147.1° | 53.6° |
| C15 | C16 | C17 | H20 | 28.5° | 170.8° |
| N7 | C17 | C16 | H19 | 120.7° | 121.2° |
| N7 | C17 | C16 | H20 | 120.7° | 121.6° |
| C17 | N7 | C6 | H7 | 29.1° | 50.0° |
| C17 | N7 | C6 | H8 | 89.9° | 70.0° |
| C17 | N7 | C8 | H9 | 68.6° | 153.9° |
| C17 | N7 | C8 | H10 | 173.6° | 33.5° |
| N7 | C17 | C16 | H17 | 147.2° | 172.0° |
| N7 | C17 | C16 | H18 | 28.4° | 52.6° |
| N7 | C17 | H19 | H20 | 117.8° | 117.5° |
| C16 | C17 | N7 | C8 | 37.0° | 69.0° |
| C17 | C16 | C15 | H15 | 85.2° | 35.2° |
| C17 | C16 | C15 | H16 | 156.7° | 155.9° |
| C17 | C16 | H17 | H18 | 118.1° | 119.4° |
| C16 | C17 | H19 | H20 | 117.8° | 117.4° |
| C8 | N7 | C6 | H7 | 157.3° | 176.4° |
| C8 | N7 | C6 | H8 | 38.3° | 56.5° |
| N7 | C8 | H9 | H10 | 116.6° | 120.4° |
| C8 | N7 | C17 | H19 | 157.7° | 52.0° |
| C8 | N7 | C17 | H20 | 83.7° | 169.4° |
| H1 | C2 | C3 | H2 | 168.3° | 65.0° |
| H1 | C2 | C3 | H3 | 73.0° | 175.1° |
| H1 | C2 | C6 | H7 | 173.1° | 179.9° |
| H1 | C2 | C6 | H8 | 67.8° | 60.0° |
| H1 | C2 | O01 | H24 | 61.0° | 180.0° |
| H2 | C3 | N4 | H21 | 157.2° | 63.9° |
| H3 | C3 | N4 | H21 | 84.1° | 176.1° |
| H4 | C5 | H5 | H6 | 120.0° | 120.1° |
| H4 | C5 | N4 | H21 | 59.9° | 56.1° |
| H5 | C5 | N4 | H21 | 60.1° | 63.9° |
| H6 | C5 | N4 | H21 | 179.9° | 176.1° |
| H11 | C10 | C11 | H12 | 0.4° | 0.0° |
| H12 | C11 | C12 | H13 | 0.4° | 0.0° |
| H13 | C12 | C13 | H14 | 0.4° | 0.0° |
| H15 | C15 | C16 | H17 | 35.4° | 85.1° |
| H15 | C15 | C16 | H18 | 154.1° | 155.4° |
| H16 | C15 | C16 | H17 | 82.7° | 35.5° |
| H16 | C15 | C16 | H18 | 36.1° | 83.9° |
| H17 | C16 | C17 | H19 | 26.5° | 66.7° |
| H17 | C16 | C17 | H20 | 92.1° | 50.4° |
| H18 | C16 | C17 | H19 | 92.3° | 173.8° |
| H18 | C16 | C17 | H20 | 149.1° | 69.0° |
