XQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| O2 | C6 | doub | 1.22Å | 1.23Å | |
| C3 | O1 | sing | 1.43Å | 1.44Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| N1 | C6 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C19 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | trip | 1.17Å | 1.19Å | |
| C12 | C13 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| F1 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C1 | C2 | N1 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 107.5° | 109.4° |
| C4 | C3 | C2 | 112.5° | 109.4° |
| C4 | C3 | O1 | 108.0° | 109.5° |
| C4 | C3 | C5 | 110.7° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C2 | N1 | 111.4° | 109.5° |
| C2 | C3 | O1 | 106.1° | 109.5° |
| C2 | C3 | C5 | 112.5° | 109.5° |
| C3 | C2 | H5 | 107.1° | 109.5° |
| C2 | N1 | C6 | 123.5° | 120.0° |
| N1 | C2 | H5 | 108.1° | 109.4° |
| C2 | N1 | H12 | 118.2° | 120.0° |
| O2 | C6 | N1 | 123.9° | 120.0° |
| O2 | C6 | C7 | 121.1° | 120.0° |
| O1 | C3 | C5 | 106.8° | 109.5° |
| C3 | O1 | H1 | 109.5° | 114.0° |
| C3 | C5 | H9 | 109.5° | 109.5° |
| C3 | C5 | H10 | 109.5° | 109.5° |
| C3 | C5 | H11 | 109.5° | 109.5° |
| N1 | C6 | C7 | 114.9° | 120.0° |
| C6 | N1 | H12 | 118.2° | 120.0° |
| C6 | C7 | C8 | 120.2° | 119.5° |
| C6 | C7 | N2 | 116.9° | 119.5° |
| C8 | C7 | N2 | 122.9° | 120.9° |
| C7 | C8 | C9 | 118.6° | 119.2° |
| C7 | C8 | H13 | 120.7° | 120.4° |
| C7 | N2 | C19 | 118.0° | 121.8° |
| C8 | C9 | C10 | 119.9° | 118.3° |
| C9 | C8 | H13 | 120.7° | 120.4° |
| C8 | C9 | H14 | 120.0° | 120.8° |
| N2 | C19 | C10 | 123.4° | 120.7° |
| N2 | C19 | H19 | 118.3° | 119.7° |
| C9 | C10 | C19 | 117.1° | 119.0° |
| C9 | C10 | C11 | 122.4° | 120.5° |
| C10 | C9 | H14 | 120.1° | 120.8° |
| C19 | C10 | C11 | 120.4° | 120.5° |
| C10 | C19 | H19 | 118.3° | 119.7° |
| C10 | C11 | C12 | 176.9° | 180.0° |
| C11 | C12 | C13 | 177.4° | 180.0° |
| C12 | C13 | C14 | 120.8° | 120.2° |
| C12 | C13 | C18 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.2° | 119.8° |
| C14 | C13 | C18 | 118.6° | 119.7° |
| C13 | C14 | H15 | 120.4° | 120.1° |
| C14 | C15 | F1 | 118.5° | 119.9° |
| C14 | C15 | C16 | 122.9° | 120.1° |
| C15 | C14 | H15 | 120.4° | 120.1° |
| C13 | C18 | C17 | 120.4° | 119.9° |
| C13 | C18 | H18 | 119.8° | 120.1° |
| F1 | C15 | C16 | 118.6° | 120.0° |
| C15 | C16 | C17 | 117.9° | 120.3° |
| C15 | C16 | H16 | 121.1° | 119.8° |
| C18 | C17 | C16 | 120.9° | 120.2° |
| C18 | C17 | H17 | 119.5° | 119.9° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C17 | C16 | H16 | 121.1° | 119.8° |
| C16 | C17 | H17 | 119.5° | 119.9° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.4° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.4° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 63.0° | 175.0° |
| C1 | C2 | C3 | N1 | 123.7° | 120.0° |
| C1 | C2 | C3 | H5 | 118.2° | 120.0° |
| C1 | C2 | N1 | H5 | 116.8° | 119.9° |
| C1 | C2 | C3 | O1 | 54.8° | 55.0° |
| C1 | C2 | C3 | C5 | 171.3° | 65.0° |
| C1 | C2 | N1 | C6 | 118.2° | 85.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | N1 | H12 | 61.7° | 95.1° |
| C4 | C3 | C2 | O1 | 117.8° | 120.0° |
| C4 | C3 | C2 | C5 | 125.7° | 120.0° |
| C4 | C3 | C2 | N1 | 173.3° | 55.0° |
| C4 | C3 | O1 | C5 | 119.1° | 120.0° |
| C4 | C3 | O1 | H1 | 180.0° | 60.0° |
| C4 | C3 | C2 | H5 | 55.2° | 65.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | C5 | H9 | 180.0° | 60.0° |
| C4 | C3 | C5 | H10 | 60.0° | 60.0° |
| C4 | C3 | C5 | H11 | 60.0° | 180.0° |
| C3 | C2 | N1 | H5 | 117.4° | 120.1° |
| C2 | C3 | O1 | C5 | 120.2° | 120.0° |
| C3 | C2 | N1 | C6 | 116.0° | 155.0° |
| C2 | C3 | O1 | H1 | 59.2° | 59.9° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | C3 | C4 | H6 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 60.0° | 180.0° |
| C2 | C3 | C4 | H8 | 60.0° | 60.0° |
| C2 | C3 | C5 | H9 | 53.3° | 60.0° |
| C2 | C3 | C5 | H10 | 173.3° | 180.0° |
| C2 | C3 | C5 | H11 | 66.7° | 60.0° |
| C3 | C2 | N1 | H12 | 64.1° | 24.9° |
| C2 | N1 | C6 | O2 | 0.8° | 0.0° |
| N1 | C2 | C3 | O1 | 68.9° | 65.0° |
| N1 | C2 | C3 | C5 | 47.6° | 175.0° |
| C2 | N1 | C6 | H12 | 180.0° | 179.9° |
| C2 | N1 | C6 | C7 | 178.5° | 180.0° |
| N1 | C2 | C1 | H2 | 55.2° | 60.0° |
| N1 | C2 | C1 | H3 | 175.2° | 60.0° |
| N1 | C2 | C1 | H4 | 64.8° | 180.0° |
| O2 | C6 | N1 | C7 | 179.2° | 180.0° |
| O2 | C6 | C7 | C8 | 6.7° | 0.0° |
| O2 | C6 | C7 | N2 | 172.9° | 179.7° |
| O2 | C6 | N1 | H12 | 179.2° | 180.0° |
| O1 | C3 | C2 | H5 | 173.1° | 175.0° |
| O1 | C3 | C4 | H6 | 63.3° | 60.0° |
| O1 | C3 | C4 | H7 | 56.7° | 60.0° |
| O1 | C3 | C4 | H8 | 176.7° | 180.0° |
| O1 | C3 | C5 | H9 | 62.7° | 180.0° |
| O1 | C3 | C5 | H10 | 57.3° | 60.0° |
| O1 | C3 | C5 | H11 | 177.3° | 60.1° |
| C5 | C3 | O1 | H1 | 60.9° | 180.0° |
| C5 | C3 | C2 | H5 | 70.5° | 55.0° |
| C5 | C3 | C4 | H6 | 53.3° | 180.0° |
| C5 | C3 | C4 | H7 | 173.3° | 60.0° |
| C5 | C3 | C4 | H8 | 66.7° | 60.0° |
| C3 | C5 | H9 | H10 | 120.0° | 120.0° |
| C3 | C5 | H9 | H11 | 120.0° | 120.0° |
| C3 | C5 | H10 | H11 | 120.0° | 120.0° |
| N1 | C6 | C7 | C8 | 174.1° | 180.0° |
| N1 | C6 | C7 | N2 | 6.3° | 0.3° |
| C6 | N1 | C2 | H5 | 1.5° | 34.9° |
| C6 | C7 | C8 | N2 | 179.6° | 179.7° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C6 | C7 | N2 | C19 | 179.9° | 179.7° |
| C7 | C6 | N1 | H12 | 1.5° | 0.1° |
| C6 | C7 | C8 | H13 | 0.3° | 0.1° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C8 | C7 | N2 | C19 | 0.2° | 0.6° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| N2 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | N2 | C19 | C10 | 0.3° | 0.6° |
| N2 | C7 | C8 | H13 | 179.9° | 179.8° |
| C7 | N2 | C19 | H19 | 179.7° | 179.7° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C19 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| N2 | C19 | C10 | C9 | 0.2° | 0.3° |
| N2 | C19 | C10 | H19 | 180.0° | 179.7° |
| N2 | C19 | C10 | C11 | 179.8° | 179.7° |
| C9 | C10 | C19 | C11 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 97.1° | 83.5° |
| C10 | C9 | C8 | H13 | 180.0° | 179.9° |
| C9 | C10 | C19 | H19 | 179.8° | 180.0° |
| C19 | C10 | C11 | C12 | 82.9° | 96.6° |
| C19 | C10 | C9 | H14 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 172.6° | 65.4° |
| C11 | C10 | C9 | H14 | 0.1° | 0.0° |
| C11 | C10 | C19 | H19 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 134.3° | 17.8° |
| C11 | C12 | C13 | C18 | 45.6° | 161.9° |
| C12 | C13 | C14 | C18 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 179.5° | 180.0° |
| C12 | C13 | C18 | C17 | 180.0° | 179.7° |
| C12 | C13 | C14 | H15 | 0.5° | 0.1° |
| C12 | C13 | C18 | H18 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | F1 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.6° |
| C14 | C13 | C18 | H18 | 180.0° | 179.7° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C14 | C15 | F1 | C16 | 179.4° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.3° | 0.6° |
| C18 | C13 | C14 | H15 | 179.4° | 179.8° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| F1 | C15 | C16 | C17 | 179.8° | 180.0° |
| F1 | C15 | C14 | H15 | 0.2° | 0.1° |
| F1 | C15 | C16 | H16 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H15 | 179.2° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C18 | C17 | C16 | H16 | 179.8° | 179.7° |
| C16 | C17 | C18 | H18 | 179.6° | 179.7° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | C2 | H5 | 62.0° | 179.9° |
| H3 | C1 | C2 | H5 | 58.0° | 59.9° |
| H4 | C1 | C2 | H5 | 178.0° | 60.1° |
| H5 | C2 | N1 | H12 | 178.5° | 145.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | H10 | H11 | 119.9° | 119.9° |
| H13 | C8 | C9 | H14 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
