JXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.33Å | 1.36Å | Aromatic |
| N8 | C9 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.39Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | N12 | sing | 1.38Å | 1.47Å | |
| N12 | C13 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | O15 | sing | 1.43Å | 1.43Å | |
| O15 | C16 | sing | 1.43Å | 1.38Å | |
| N12 | C17 | sing | 1.47Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | CL11 | sing | 1.74Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.3° | 120.9° |
| C2 | C1 | C4 | 119.8° | 121.0° |
| C2 | C1 | H18 | 120.1° | 119.5° |
| C1 | C2 | H19 | 120.8° | 119.6° |
| C2 | C3 | C6 | 122.8° | 119.5° |
| C3 | C2 | H19 | 120.8° | 119.5° |
| C2 | C3 | H20 | 118.6° | 120.2° |
| C1 | C4 | C5 | 120.7° | 119.6° |
| C4 | C1 | H18 | 120.1° | 119.5° |
| C1 | C4 | H21 | 119.6° | 120.2° |
| C4 | C5 | C6 | 118.7° | 119.3° |
| C4 | C5 | N10 | 119.4° | 122.0° |
| C5 | C4 | H21 | 119.6° | 120.2° |
| C3 | C6 | C5 | 119.5° | 119.7° |
| C3 | C6 | C7 | 121.1° | 122.1° |
| C6 | C3 | H20 | 118.6° | 120.3° |
| C5 | C6 | C7 | 119.4° | 118.2° |
| C6 | C5 | N10 | 121.8° | 118.7° |
| C6 | C7 | N8 | 118.3° | 118.2° |
| C6 | C7 | N12 | 120.7° | 120.9° |
| C7 | N8 | C9 | 121.8° | 121.5° |
| N8 | C7 | N12 | 121.0° | 120.9° |
| N8 | C9 | N10 | 121.0° | 123.0° |
| N8 | C9 | CL11 | 118.8° | 118.5° |
| C5 | N10 | C9 | 117.6° | 120.4° |
| N10 | C9 | CL11 | 120.3° | 118.5° |
| C7 | N12 | C13 | 109.4° | 110.9° |
| C7 | N12 | C17 | 123.1° | 111.0° |
| N12 | C13 | C14 | 111.2° | 109.2° |
| C13 | N12 | C17 | 120.2° | 110.8° |
| N12 | C13 | H22 | 109.0° | 109.5° |
| N12 | C13 | H23 | 109.0° | 109.6° |
| C13 | C14 | O15 | 113.6° | 109.3° |
| C14 | C13 | H22 | 109.0° | 109.5° |
| C14 | C13 | H23 | 109.0° | 109.5° |
| C13 | C14 | H24 | 108.4° | 109.5° |
| C13 | C14 | H25 | 108.4° | 109.5° |
| C14 | O15 | C16 | 114.6° | 113.7° |
| O15 | C14 | H24 | 108.4° | 109.5° |
| O15 | C14 | H25 | 108.4° | 109.5° |
| O15 | C16 | C17 | 110.2° | 109.3° |
| O15 | C16 | H26 | 109.3° | 109.5° |
| O15 | C16 | H27 | 109.3° | 109.5° |
| N12 | C17 | C16 | 119.0° | 109.2° |
| N12 | C17 | H29 | 107.0° | 109.5° |
| N12 | C17 | H28 | 107.0° | 109.5° |
| C17 | C16 | H26 | 109.3° | 109.5° |
| C17 | C16 | H27 | 109.3° | 109.5° |
| C16 | C17 | H29 | 107.0° | 109.5° |
| C16 | C17 | H28 | 107.0° | 109.5° |
| H22 | C13 | H23 | 109.4° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
| H29 | C17 | H28 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H19 | 180.0° | 179.9° |
| C2 | C1 | C4 | H18 | 180.0° | 179.7° |
| C2 | C1 | C4 | C5 | 3.6° | 0.1° |
| C1 | C2 | C3 | C6 | 1.5° | 0.1° |
| C1 | C2 | C3 | H20 | 178.5° | 180.0° |
| C2 | C1 | C4 | H21 | 176.4° | 180.0° |
| C3 | C2 | C1 | C4 | 2.6° | 0.1° |
| C2 | C3 | C6 | H20 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 1.4° | 0.1° |
| C2 | C3 | C6 | C7 | 179.1° | 180.0° |
| C3 | C2 | C1 | H18 | 177.4° | 179.8° |
| C1 | C4 | C5 | H21 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 3.4° | 0.1° |
| C1 | C4 | C5 | N10 | 179.9° | 180.0° |
| C4 | C1 | C2 | H19 | 177.4° | 180.0° |
| C4 | C5 | C6 | C3 | 2.3° | 0.1° |
| C4 | C5 | C6 | N10 | 176.4° | 180.0° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | N10 | C9 | 175.6° | 180.0° |
| C5 | C4 | C1 | H18 | 176.4° | 179.8° |
| C3 | C6 | C5 | C7 | 179.5° | 179.9° |
| C3 | C6 | C7 | N8 | 178.2° | 180.0° |
| C3 | C6 | C5 | N10 | 178.7° | 180.0° |
| C3 | C6 | C7 | N12 | 4.1° | 0.0° |
| C6 | C3 | C2 | H19 | 178.5° | 180.0° |
| C5 | C6 | C7 | N8 | 2.3° | 0.0° |
| C6 | C5 | N10 | C9 | 0.8° | 0.0° |
| C5 | C6 | C7 | N12 | 175.4° | 179.9° |
| C5 | C6 | C3 | H20 | 178.6° | 180.0° |
| C6 | C5 | C4 | H21 | 176.6° | 180.0° |
| C6 | C7 | N8 | N12 | 177.7° | 180.0° |
| C6 | C7 | N8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | N10 | 1.9° | 0.0° |
| C6 | C7 | N12 | C13 | 161.3° | 118.2° |
| C6 | C7 | N12 | C17 | 48.5° | 118.2° |
| C7 | C6 | C3 | H20 | 0.9° | 0.0° |
| C7 | N8 | C9 | N10 | 2.6° | 0.1° |
| N8 | C7 | N12 | C13 | 21.1° | 61.8° |
| N8 | C7 | N12 | C17 | 129.2° | 61.8° |
| C7 | N8 | C9 | CL11 | 177.8° | 180.0° |
| N8 | C9 | N10 | C5 | 3.1° | 0.1° |
| N8 | C9 | N10 | CL11 | 179.6° | 179.9° |
| C9 | N8 | C7 | N12 | 177.6° | 179.9° |
| N10 | C5 | C4 | H21 | 0.1° | 0.0° |
| C5 | N10 | C9 | CL11 | 177.4° | 180.0° |
| C7 | N12 | C13 | C17 | 151.2° | 123.8° |
| C7 | N12 | C13 | C14 | 138.1° | 177.6° |
| C7 | N12 | C17 | C16 | 138.9° | 177.6° |
| C7 | N12 | C13 | H22 | 101.6° | 57.7° |
| C7 | N12 | C13 | H23 | 17.8° | 62.5° |
| C7 | N12 | C17 | H29 | 17.6° | 57.7° |
| C7 | N12 | C17 | H28 | 99.8° | 62.4° |
| N12 | C13 | C14 | H22 | 120.3° | 120.0° |
| N12 | C13 | C14 | H23 | 120.3° | 119.9° |
| N12 | C13 | C14 | O15 | 38.9° | 56.8° |
| C13 | N12 | C17 | C16 | 8.3° | 58.6° |
| N12 | C13 | H22 | H23 | 119.2° | 120.2° |
| C13 | N12 | C17 | H29 | 129.6° | 178.6° |
| C13 | N12 | C17 | H28 | 113.1° | 61.3° |
| N12 | C13 | C14 | H24 | 159.5° | 63.1° |
| N12 | C13 | C14 | H25 | 81.7° | 176.8° |
| C13 | C14 | O15 | H24 | 120.6° | 119.9° |
| C13 | C14 | O15 | H25 | 120.6° | 119.9° |
| C13 | C14 | O15 | C16 | 65.5° | 58.6° |
| C14 | C13 | N12 | C17 | 13.1° | 58.6° |
| C14 | C13 | H22 | H23 | 119.2° | 120.1° |
| C13 | C14 | H24 | H25 | 118.1° | 120.1° |
| C14 | O15 | C16 | C17 | 56.8° | 58.6° |
| O15 | C14 | C13 | H22 | 81.3° | 176.8° |
| O15 | C14 | C13 | H23 | 159.2° | 63.1° |
| C14 | O15 | C16 | H26 | 176.9° | 178.6° |
| C14 | O15 | C16 | H27 | 63.3° | 61.4° |
| O15 | C14 | H24 | H25 | 118.1° | 120.1° |
| O15 | C16 | C17 | N12 | 28.3° | 56.8° |
| O15 | C16 | C17 | H26 | 120.1° | 119.9° |
| O15 | C16 | C17 | H27 | 120.1° | 120.0° |
| O15 | C16 | H26 | H27 | 119.6° | 120.0° |
| O15 | C16 | C17 | H29 | 149.7° | 176.8° |
| O15 | C16 | C17 | H28 | 93.0° | 63.1° |
| C16 | O15 | C14 | H24 | 173.9° | 61.3° |
| C16 | O15 | C14 | H25 | 55.1° | 178.6° |
| N12 | C17 | C16 | H29 | 121.3° | 119.9° |
| N12 | C17 | C16 | H28 | 121.3° | 120.0° |
| C17 | N12 | C13 | H22 | 107.2° | 178.6° |
| C17 | N12 | C13 | H23 | 133.4° | 61.3° |
| N12 | C17 | C16 | H26 | 148.4° | 176.8° |
| N12 | C17 | C16 | H27 | 91.8° | 63.2° |
| N12 | C17 | H29 | H28 | 115.7° | 120.1° |
| C17 | C16 | H26 | H27 | 119.7° | 120.1° |
| C16 | C17 | H29 | H28 | 115.7° | 120.1° |
| H22 | C13 | C14 | H24 | 39.3° | 56.8° |
| H22 | C13 | C14 | H25 | 158.1° | 63.3° |
| H23 | C13 | C14 | H24 | 80.2° | 176.9° |
| H23 | C13 | C14 | H25 | 38.6° | 56.8° |
| H26 | C16 | C17 | H29 | 90.2° | 63.3° |
| H26 | C16 | C17 | H28 | 27.1° | 56.8° |
| H27 | C16 | C17 | H29 | 29.5° | 56.8° |
| H27 | C16 | C17 | H28 | 146.9° | 176.9° |
| H18 | C1 | C2 | H19 | 2.6° | 0.4° |
| H18 | C1 | C4 | H21 | 3.6° | 0.3° |
| H19 | C2 | C3 | H20 | 1.5° | 0.1° |
