XJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.39Å | 1.36Å | |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| C1 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| O4 | C15 | doub | 1.21Å | 1.25Å | |
| N4 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C15 | O3 | sing | 1.34Å | 1.24Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C17 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| F2 | C20 | sing | 1.40Å | 1.33Å | |
| C20 | F1 | sing | 1.40Å | 1.32Å | |
| C20 | F3 | sing | 1.40Å | 1.33Å | |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | N2 | 117.3° | 120.5° |
| N3 | C2 | C3 | 120.8° | 120.4° |
| C2 | N3 | H21 | 109.5° | 120.0° |
| C2 | N3 | H22 | 109.5° | 120.0° |
| C2 | N2 | C1 | 117.2° | 120.9° |
| N2 | C2 | C3 | 121.9° | 119.1° |
| N2 | C1 | N1 | 118.4° | 119.0° |
| N2 | C1 | N4 | 124.0° | 121.9° |
| C2 | C3 | O1 | 121.8° | 120.9° |
| C2 | C3 | C16 | 117.1° | 118.3° |
| N1 | C1 | N4 | 117.5° | 119.1° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.0° |
| C1 | N4 | C16 | 119.8° | 120.8° |
| O1 | C4 | C5 | 107.2° | 109.5° |
| C4 | O1 | C3 | 118.3° | 117.0° |
| O1 | C4 | H3 | 110.0° | 109.4° |
| O1 | C4 | H4 | 110.0° | 109.5° |
| C4 | C5 | C6 | 115.1° | 109.5° |
| C5 | C4 | H3 | 110.0° | 109.5° |
| C5 | C4 | H4 | 110.0° | 109.5° |
| C4 | C5 | H19 | 108.1° | 109.5° |
| C4 | C5 | H20 | 108.1° | 109.5° |
| O1 | C3 | C16 | 121.0° | 120.8° |
| C3 | C16 | N4 | 119.9° | 119.0° |
| C3 | C16 | C17 | 125.3° | 120.5° |
| O4 | C15 | O3 | 123.2° | 120.0° |
| O4 | C15 | C14 | 119.4° | 120.0° |
| N4 | C16 | C17 | 114.8° | 120.5° |
| C5 | C6 | O2 | 106.7° | 109.5° |
| C5 | C6 | H5 | 110.2° | 109.4° |
| C5 | C6 | H6 | 110.2° | 109.5° |
| C6 | C5 | H19 | 108.0° | 109.5° |
| C6 | C5 | H20 | 108.0° | 109.5° |
| C16 | C17 | C23 | 125.1° | 120.1° |
| C16 | C17 | C18 | 116.8° | 120.2° |
| O3 | C15 | C14 | 117.4° | 120.0° |
| C15 | O3 | H23 | 109.5° | 117.0° |
| C15 | C14 | C13 | 113.7° | 109.5° |
| C15 | C14 | H14 | 108.4° | 109.5° |
| C15 | C14 | H15 | 108.4° | 109.5° |
| C6 | O2 | C7 | 117.5° | 117.0° |
| O2 | C6 | H5 | 110.2° | 109.5° |
| O2 | C6 | H6 | 110.2° | 109.5° |
| O2 | C7 | C12 | 115.7° | 120.1° |
| O2 | C7 | C8 | 122.9° | 120.1° |
| C23 | C17 | C18 | 117.9° | 119.7° |
| C17 | C23 | C22 | 121.0° | 119.8° |
| C17 | C23 | H13 | 119.5° | 120.1° |
| C17 | C18 | C19 | 122.0° | 119.9° |
| C17 | C18 | H16 | 119.0° | 120.1° |
| C14 | C13 | C12 | 114.3° | 109.4° |
| C14 | C13 | H11 | 108.3° | 109.4° |
| C14 | C13 | H12 | 108.2° | 109.5° |
| C13 | C14 | H14 | 108.4° | 109.4° |
| C13 | C14 | H15 | 108.4° | 109.5° |
| C13 | C12 | C7 | 120.9° | 120.0° |
| C13 | C12 | C11 | 122.1° | 120.1° |
| C12 | C13 | H11 | 108.3° | 109.4° |
| C12 | C13 | H12 | 108.3° | 109.5° |
| C23 | C22 | C21 | 120.2° | 120.2° |
| C22 | C23 | H13 | 119.5° | 120.1° |
| C23 | C22 | H18 | 119.9° | 119.9° |
| C18 | C19 | C21 | 119.9° | 120.1° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C19 | C18 | H16 | 119.0° | 120.0° |
| C12 | C7 | C8 | 121.4° | 119.9° |
| C7 | C12 | C11 | 117.0° | 120.0° |
| C7 | C8 | C9 | 119.8° | 119.9° |
| C7 | C8 | H7 | 120.1° | 120.1° |
| C12 | C11 | C10 | 121.9° | 120.1° |
| C12 | C11 | H10 | 119.1° | 120.0° |
| C22 | C21 | C19 | 118.9° | 120.2° |
| C22 | C21 | H17 | 120.6° | 119.9° |
| C21 | C22 | H18 | 119.9° | 119.9° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | H7 | 120.1° | 120.0° |
| C8 | C9 | H8 | 119.9° | 120.0° |
| C21 | C19 | C20 | 120.8° | 119.9° |
| C19 | C21 | H17 | 120.6° | 119.9° |
| C19 | C20 | F2 | 113.2° | 109.5° |
| C19 | C20 | F1 | 112.7° | 109.5° |
| C19 | C20 | F3 | 113.9° | 109.5° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C11 | C10 | H9 | 120.1° | 120.0° |
| C10 | C11 | H10 | 119.1° | 120.0° |
| F2 | C20 | F1 | 105.2° | 109.4° |
| F2 | C20 | F3 | 105.0° | 109.5° |
| F1 | C20 | F3 | 106.1° | 109.5° |
| C10 | C9 | H8 | 119.9° | 120.0° |
| C9 | C10 | H9 | 120.1° | 119.9° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H19 | C5 | H20 | 109.5° | 109.4° |
| H21 | N3 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | N2 | C3 | 178.1° | 179.7° |
| N3 | C2 | N2 | C1 | 178.4° | 179.7° |
| N3 | C2 | C3 | O1 | 2.4° | 0.3° |
| N3 | C2 | C3 | C16 | 176.9° | 179.7° |
| C2 | N3 | H21 | H22 | 120.0° | 179.9° |
| C2 | N2 | C1 | N1 | 179.4° | 180.0° |
| C2 | N2 | C1 | N4 | 1.2° | 0.0° |
| N2 | C2 | C3 | O1 | 179.6° | 180.0° |
| N2 | C2 | C3 | C16 | 1.2° | 0.1° |
| N2 | C2 | N3 | H21 | 0.0° | 179.7° |
| N2 | C2 | N3 | H22 | 120.0° | 0.3° |
| C1 | N2 | C2 | C3 | 0.3° | 0.0° |
| N2 | C1 | N1 | N4 | 179.4° | 179.9° |
| N2 | C1 | N4 | C16 | 0.5° | 0.0° |
| N2 | C1 | N1 | H1 | 0.0° | 180.0° |
| N2 | C1 | N1 | H2 | 120.0° | 0.4° |
| C2 | C3 | O1 | C4 | 67.0° | 90.0° |
| C2 | C3 | O1 | C16 | 179.2° | 180.0° |
| C2 | C3 | C16 | N4 | 1.9° | 0.1° |
| C2 | C3 | C16 | C17 | 179.8° | 180.0° |
| C3 | C2 | N3 | H21 | 178.1° | 0.1° |
| C3 | C2 | N3 | H22 | 58.1° | 180.0° |
| N1 | C1 | N4 | C16 | 179.9° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 179.6° |
| C1 | N4 | C16 | C3 | 1.1° | 0.1° |
| C1 | N4 | C16 | C17 | 179.3° | 179.9° |
| N4 | C1 | N1 | H1 | 179.4° | 0.1° |
| N4 | C1 | N1 | H2 | 60.6° | 179.7° |
| O1 | C4 | C5 | H3 | 119.7° | 120.0° |
| O1 | C4 | C5 | H4 | 119.7° | 120.0° |
| C4 | O1 | C3 | C16 | 113.8° | 90.1° |
| O1 | C4 | C5 | C6 | 65.1° | 180.0° |
| O1 | C4 | H3 | H4 | 121.0° | 120.0° |
| O1 | C4 | C5 | H19 | 174.1° | 60.0° |
| O1 | C4 | C5 | H20 | 55.7° | 60.0° |
| C5 | C4 | O1 | C3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H19 | 120.8° | 120.0° |
| C4 | C5 | C6 | H20 | 120.8° | 120.0° |
| C4 | C5 | C6 | O2 | 65.1° | 180.0° |
| C5 | C4 | H3 | H4 | 121.0° | 120.0° |
| C4 | C5 | C6 | H5 | 175.4° | 60.0° |
| C4 | C5 | C6 | H6 | 54.5° | 60.0° |
| C4 | C5 | H19 | H20 | 117.5° | 120.0° |
| O1 | C3 | C16 | N4 | 178.9° | 180.0° |
| O1 | C3 | C16 | C17 | 1.0° | 0.1° |
| C3 | O1 | C4 | H3 | 60.5° | 60.0° |
| C3 | O1 | C4 | H4 | 60.2° | 60.0° |
| C3 | C16 | N4 | C17 | 178.2° | 179.9° |
| C3 | C16 | C17 | C23 | 47.1° | 35.1° |
| C3 | C16 | C17 | C18 | 137.6° | 145.7° |
| O4 | C15 | O3 | C14 | 179.7° | 180.0° |
| O4 | C15 | C14 | C13 | 15.3° | 0.0° |
| O4 | C15 | C14 | H14 | 105.3° | 120.0° |
| O4 | C15 | C14 | H15 | 136.0° | 119.9° |
| O4 | C15 | O3 | H23 | 0.0° | 0.0° |
| N4 | C16 | C17 | C23 | 130.9° | 145.0° |
| N4 | C16 | C17 | C18 | 44.4° | 34.1° |
| C5 | C6 | O2 | H5 | 119.6° | 120.0° |
| C5 | C6 | O2 | H6 | 119.6° | 120.0° |
| C5 | C6 | O2 | C7 | 177.7° | 180.0° |
| C6 | C5 | C4 | H3 | 54.6° | 60.0° |
| C6 | C5 | C4 | H4 | 175.3° | 60.0° |
| C5 | C6 | H5 | H6 | 121.3° | 120.0° |
| C6 | C5 | H19 | H20 | 117.4° | 120.0° |
| C16 | C17 | C23 | C18 | 175.2° | 179.2° |
| C16 | C17 | C23 | C22 | 177.2° | 180.0° |
| C16 | C17 | C18 | C19 | 179.2° | 179.7° |
| C16 | C17 | C23 | H13 | 2.8° | 0.5° |
| C16 | C17 | C18 | H16 | 0.8° | 0.3° |
| O3 | C15 | C14 | C13 | 165.0° | 180.0° |
| O3 | C15 | C14 | H14 | 74.4° | 60.0° |
| O3 | C15 | C14 | H15 | 44.3° | 60.0° |
| C15 | C14 | C13 | H14 | 120.6° | 120.0° |
| C15 | C14 | C13 | H15 | 120.6° | 120.0° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C15 | C14 | C13 | H11 | 59.9° | 60.0° |
| C15 | C14 | C13 | H12 | 58.7° | 60.0° |
| C15 | C14 | H14 | H15 | 118.1° | 120.0° |
| C14 | C15 | O3 | H23 | 179.7° | 180.0° |
| C6 | O2 | C7 | C12 | 174.6° | 180.0° |
| C6 | O2 | C7 | C8 | 4.1° | 0.3° |
| O2 | C6 | H5 | H6 | 121.3° | 120.0° |
| O2 | C6 | C5 | H19 | 55.7° | 60.0° |
| O2 | C6 | C5 | H20 | 174.1° | 60.0° |
| O2 | C7 | C12 | C13 | 0.1° | 0.3° |
| O2 | C7 | C12 | C8 | 178.7° | 179.7° |
| O2 | C7 | C12 | C11 | 179.2° | 179.8° |
| O2 | C7 | C8 | C9 | 179.5° | 179.7° |
| C7 | O2 | C6 | H5 | 62.7° | 60.0° |
| C7 | O2 | C6 | H6 | 58.1° | 60.0° |
| O2 | C7 | C8 | H7 | 0.5° | 0.3° |
| C17 | C23 | C22 | H13 | 180.0° | 179.5° |
| C23 | C17 | C18 | C19 | 3.5° | 0.5° |
| C17 | C23 | C22 | C21 | 0.3° | 0.5° |
| C23 | C17 | C18 | H16 | 176.5° | 179.5° |
| C17 | C23 | C22 | H18 | 179.7° | 180.0° |
| C18 | C17 | C23 | C22 | 1.9° | 0.8° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 3.5° | 0.0° |
| C17 | C18 | C19 | C20 | 178.8° | 179.7° |
| C18 | C17 | C23 | H13 | 178.1° | 179.7° |
| C14 | C13 | C12 | H11 | 120.7° | 119.9° |
| C14 | C13 | C12 | H12 | 120.7° | 120.0° |
| C14 | C13 | C12 | C7 | 158.5° | 85.0° |
| C14 | C13 | C12 | C11 | 22.2° | 94.9° |
| C14 | C13 | H11 | H12 | 117.8° | 120.0° |
| C13 | C14 | H14 | H15 | 118.1° | 120.0° |
| C13 | C12 | C7 | C11 | 179.3° | 180.0° |
| C13 | C12 | C7 | C8 | 178.8° | 180.0° |
| C13 | C12 | C11 | C10 | 179.5° | 180.0° |
| C13 | C12 | C11 | H10 | 0.5° | 0.0° |
| C12 | C13 | H11 | H12 | 117.8° | 120.1° |
| C12 | C13 | C14 | H14 | 58.8° | 60.1° |
| C12 | C13 | C14 | H15 | 60.0° | 60.0° |
| C23 | C22 | C21 | H18 | 180.0° | 179.5° |
| C23 | C22 | C21 | C19 | 0.1° | 0.0° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C18 | C19 | C21 | C22 | 1.7° | 0.3° |
| C18 | C19 | C21 | C20 | 177.7° | 179.7° |
| C18 | C19 | C20 | F2 | 18.0° | 59.8° |
| C18 | C19 | C20 | F1 | 101.2° | 179.7° |
| C18 | C19 | C20 | F3 | 137.8° | 60.3° |
| C18 | C19 | C21 | H17 | 178.3° | 179.7° |
| C12 | C7 | C8 | C9 | 0.8° | 0.0° |
| C7 | C12 | C11 | C10 | 0.2° | 0.1° |
| C12 | C7 | C8 | H7 | 179.2° | 180.0° |
| C7 | C12 | C11 | H10 | 179.8° | 180.0° |
| C7 | C12 | C13 | H11 | 37.8° | 155.0° |
| C7 | C12 | C13 | H12 | 80.8° | 35.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.1° |
| C7 | C8 | C9 | H8 | 179.6° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C12 | C11 | C10 | H9 | 179.4° | 180.0° |
| C11 | C12 | C13 | H11 | 142.9° | 25.0° |
| C11 | C12 | C13 | H12 | 98.5° | 145.1° |
| C22 | C21 | C19 | H17 | 180.0° | 180.0° |
| C22 | C21 | C19 | C20 | 179.4° | 180.0° |
| C21 | C22 | C23 | H13 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | H9 | 179.8° | 180.0° |
| C21 | C19 | C20 | F2 | 164.3° | 120.0° |
| C21 | C19 | C20 | F1 | 76.5° | 0.0° |
| C21 | C19 | C20 | F3 | 44.4° | 120.0° |
| C21 | C19 | C18 | H16 | 176.6° | 180.0° |
| C19 | C21 | C22 | H18 | 179.9° | 179.5° |
| C19 | C20 | F2 | F1 | 123.4° | 120.0° |
| C19 | C20 | F2 | F3 | 124.8° | 120.0° |
| C19 | C20 | F1 | F3 | 125.3° | 120.0° |
| C20 | C19 | C18 | H16 | 1.2° | 0.3° |
| C20 | C19 | C21 | H17 | 0.6° | 0.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | H8 | 179.7° | 179.9° |
| F2 | C20 | F1 | F3 | 110.9° | 120.0° |
| C10 | C9 | C8 | H7 | 179.6° | 179.9° |
| C9 | C10 | C11 | H10 | 179.4° | 180.0° |
| H3 | C4 | C5 | H19 | 66.2° | 60.0° |
| H3 | C4 | C5 | H20 | 175.4° | 180.0° |
| H4 | C4 | C5 | H19 | 54.5° | 180.0° |
| H4 | C4 | C5 | H20 | 63.9° | 60.0° |
| H5 | C6 | C5 | H19 | 63.8° | 180.0° |
| H5 | C6 | C5 | H20 | 54.5° | 60.1° |
| H6 | C6 | C5 | H19 | 175.3° | 60.0° |
| H6 | C6 | C5 | H20 | 66.4° | 180.0° |
| H7 | C8 | C9 | H8 | 0.4° | 0.1° |
| H8 | C9 | C10 | H9 | 0.3° | 0.1° |
| H9 | C10 | C11 | H10 | 0.5° | 0.0° |
| H11 | C13 | C14 | H14 | 179.5° | 180.0° |
| H11 | C13 | C14 | H15 | 60.8° | 60.0° |
| H12 | C13 | C14 | H14 | 61.9° | 60.0° |
| H12 | C13 | C14 | H15 | 179.4° | 180.0° |
| H13 | C23 | C22 | H18 | 0.3° | 0.5° |
| H17 | C21 | C22 | H18 | 0.1° | 0.6° |
