X1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.44Å | 1.42Å | |
| C6 | C7 | sing | 1.55Å | 1.49Å | |
| C2 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.41Å | |
| N3 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | F1 | sing | 1.40Å | 1.32Å | |
| C17 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C10 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C18 | C21 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.55Å | 1.55Å | |
| C12 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 110.0° | 108.0° |
| C1 | N1 | C9 | 122.1° | 120.6° |
| C1 | N1 | C8 | 106.7° | 107.0° |
| N1 | C1 | C21 | 119.3° | 119.8° |
| C1 | N2 | C2 | 106.4° | 109.2° |
| N2 | C1 | C21 | 130.7° | 132.2° |
| N2 | C2 | C3 | 121.8° | 125.7° |
| N2 | C2 | C8 | 109.8° | 108.6° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| C3 | C2 | C8 | 128.4° | 125.7° |
| C2 | C3 | H2 | 108.7° | 109.5° |
| C2 | C3 | H1 | 108.8° | 109.4° |
| C3 | C4 | C5 | 114.0° | 110.9° |
| C3 | C4 | C7 | 113.8° | 110.9° |
| C4 | C3 | H2 | 108.8° | 109.5° |
| C4 | C3 | H1 | 108.8° | 109.5° |
| C3 | C4 | H3 | 108.3° | 110.7° |
| C4 | C5 | O1 | 105.5° | 107.6° |
| C5 | C4 | C7 | 104.1° | 102.3° |
| C5 | C4 | H3 | 108.4° | 110.9° |
| C4 | C5 | H5 | 110.4° | 109.8° |
| C4 | C5 | H4 | 110.5° | 109.8° |
| C5 | O1 | C6 | 107.1° | 110.0° |
| O1 | C5 | H5 | 110.5° | 109.8° |
| O1 | C5 | H4 | 110.4° | 109.8° |
| O1 | C6 | C7 | 108.5° | 105.1° |
| O1 | C6 | H7 | 109.7° | 110.3° |
| O1 | C6 | H6 | 109.7° | 110.4° |
| C6 | C7 | C4 | 103.9° | 100.9° |
| C7 | C6 | H7 | 109.7° | 110.3° |
| C7 | C6 | H6 | 109.7° | 110.3° |
| C6 | C7 | H9 | 110.8° | 111.1° |
| C6 | C7 | H8 | 110.8° | 111.1° |
| C2 | C8 | N1 | 107.0° | 107.2° |
| C2 | C8 | H10 | 126.5° | 126.4° |
| N1 | C9 | C10 | 118.6° | 120.6° |
| C9 | N1 | C8 | 131.1° | 132.5° |
| N1 | C9 | H11 | 120.7° | 119.7° |
| C9 | C10 | N3 | 122.9° | 120.0° |
| C9 | C10 | C18 | 120.2° | 120.1° |
| C10 | C9 | H11 | 120.7° | 119.7° |
| C10 | N3 | C11 | 129.8° | 120.0° |
| N3 | C10 | C18 | 116.8° | 119.9° |
| C10 | N3 | H12 | 115.1° | 120.0° |
| N3 | C11 | C12 | 113.1° | 120.0° |
| N3 | C11 | O2 | 125.8° | 120.0° |
| C11 | N3 | H12 | 115.1° | 120.0° |
| C11 | C12 | C13 | 120.2° | 119.7° |
| C12 | C11 | O2 | 121.2° | 120.0° |
| C11 | C12 | N4 | 116.9° | 119.7° |
| C12 | C13 | C14 | 118.1° | 119.1° |
| C13 | C12 | N4 | 122.9° | 120.6° |
| C12 | C13 | H13 | 120.9° | 120.5° |
| C13 | C14 | C15 | 119.3° | 118.5° |
| C14 | C13 | H13 | 120.9° | 120.5° |
| C13 | C14 | H14 | 120.4° | 120.7° |
| C14 | C15 | C16 | 119.4° | 119.4° |
| C14 | C15 | H15 | 120.3° | 120.4° |
| C15 | C14 | H14 | 120.4° | 120.8° |
| C15 | C16 | C17 | 122.3° | 119.6° |
| C15 | C16 | N4 | 121.5° | 120.9° |
| C16 | C15 | H15 | 120.3° | 120.3° |
| C16 | C17 | F1 | 111.9° | 109.5° |
| C16 | C17 | F2 | 112.1° | 109.4° |
| C17 | C16 | N4 | 116.2° | 119.5° |
| C16 | C17 | H16 | 107.3° | 109.5° |
| F1 | C17 | F2 | 106.2° | 109.5° |
| F1 | C17 | H16 | 109.6° | 109.5° |
| F2 | C17 | H16 | 109.7° | 109.5° |
| C16 | N4 | C12 | 118.7° | 121.6° |
| C10 | C18 | O3 | 115.2° | 120.2° |
| C10 | C18 | C21 | 121.0° | 119.5° |
| C18 | O3 | C19 | 118.0° | 117.0° |
| O3 | C18 | C21 | 123.8° | 120.2° |
| O3 | C19 | C20 | 107.2° | 109.5° |
| O3 | C19 | H18 | 110.0° | 109.4° |
| O3 | C19 | H17 | 110.0° | 109.5° |
| C20 | C19 | H18 | 110.0° | 109.5° |
| C20 | C19 | H17 | 110.0° | 109.4° |
| C19 | C20 | H21 | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C18 | C21 | C1 | 118.7° | 119.4° |
| C18 | C21 | H22 | 120.6° | 120.3° |
| N1 | C8 | H10 | 126.5° | 126.4° |
| C1 | C21 | H22 | 120.7° | 120.3° |
| C7 | C4 | H3 | 108.1° | 111.0° |
| C4 | C7 | H9 | 110.9° | 111.1° |
| C4 | C7 | H8 | 110.8° | 111.1° |
| H18 | C19 | H17 | 109.5° | 109.5° |
| H21 | C20 | H20 | 109.5° | 109.4° |
| H21 | C20 | H19 | 109.5° | 109.5° |
| H20 | C20 | H19 | 109.5° | 109.4° |
| H2 | C3 | H1 | 109.5° | 109.4° |
| H5 | C5 | H4 | 109.5° | 109.8° |
| H7 | C6 | H6 | 109.5° | 110.3° |
| H9 | C7 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C21 | 180.0° | 179.8° |
| N1 | C1 | N2 | C2 | 0.3° | 0.2° |
| C1 | N1 | C8 | C2 | 0.2° | 0.3° |
| C1 | N1 | C9 | C8 | 179.8° | 180.0° |
| C1 | N1 | C9 | C10 | 0.3° | 0.1° |
| N1 | C1 | C21 | C18 | 0.4° | 0.3° |
| N1 | C1 | C21 | H22 | 179.6° | 179.7° |
| C1 | N1 | C8 | H10 | 179.8° | 179.8° |
| C1 | N1 | C9 | H11 | 179.7° | 179.7° |
| C1 | N2 | C2 | C3 | 179.6° | 180.0° |
| C1 | N2 | C2 | C8 | 0.4° | 0.4° |
| N2 | C1 | N1 | C9 | 179.9° | 180.0° |
| N2 | C1 | C21 | C18 | 179.6° | 180.0° |
| N2 | C1 | N1 | C8 | 0.1° | 0.0° |
| N2 | C1 | C21 | H22 | 0.4° | 0.1° |
| N2 | C2 | C3 | C8 | 179.9° | 179.6° |
| N2 | C2 | C3 | C4 | 56.7° | 55.5° |
| N2 | C2 | C8 | N1 | 0.4° | 0.4° |
| C2 | N2 | C1 | C21 | 179.7° | 180.0° |
| N2 | C2 | C3 | H2 | 63.7° | 64.6° |
| N2 | C2 | C3 | H1 | 177.2° | 175.5° |
| N2 | C2 | C8 | H10 | 179.6° | 179.6° |
| C2 | C3 | C4 | H2 | 120.4° | 120.0° |
| C2 | C3 | C4 | H1 | 120.5° | 120.0° |
| C2 | C3 | C4 | C5 | 76.0° | 66.4° |
| C3 | C2 | C8 | N1 | 179.7° | 180.0° |
| C2 | C3 | C4 | C7 | 164.8° | 179.3° |
| C2 | C3 | H2 | H1 | 118.7° | 119.9° |
| C2 | C3 | C4 | H3 | 44.7° | 57.0° |
| C3 | C2 | C8 | H10 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 124.5° | 118.2° |
| C3 | C4 | C5 | H3 | 120.6° | 123.4° |
| C3 | C4 | C5 | O1 | 148.3° | 139.6° |
| C3 | C4 | C7 | C6 | 130.3° | 152.4° |
| C4 | C3 | C2 | C8 | 123.2° | 125.0° |
| C3 | C4 | C7 | H3 | 120.3° | 123.5° |
| C4 | C3 | H2 | H1 | 118.7° | 120.0° |
| C3 | C4 | C5 | H5 | 28.9° | 20.0° |
| C3 | C4 | C5 | H4 | 92.4° | 100.9° |
| C3 | C4 | C7 | H9 | 11.1° | 89.7° |
| C3 | C4 | C7 | H8 | 110.6° | 34.4° |
| C4 | C5 | O1 | H5 | 119.3° | 119.5° |
| C4 | C5 | O1 | H4 | 119.4° | 119.5° |
| C4 | C5 | O1 | C6 | 33.9° | 1.7° |
| C5 | C4 | C7 | C6 | 5.6° | 34.1° |
| C5 | C4 | C7 | H3 | 115.1° | 118.3° |
| C5 | C4 | C3 | H2 | 163.5° | 173.5° |
| C5 | C4 | C3 | H1 | 44.4° | 53.5° |
| C4 | C5 | H5 | H4 | 121.8° | 120.9° |
| C5 | C4 | C7 | H9 | 113.5° | 152.0° |
| C5 | C4 | C7 | H8 | 124.7° | 83.8° |
| C5 | O1 | C6 | C7 | 30.9° | 24.4° |
| O1 | C5 | C4 | C7 | 23.7° | 21.3° |
| O1 | C5 | C4 | H3 | 91.1° | 97.1° |
| O1 | C5 | H5 | H4 | 121.8° | 120.9° |
| C5 | O1 | C6 | H7 | 89.0° | 94.4° |
| C5 | O1 | C6 | H6 | 150.7° | 143.4° |
| O1 | C6 | C7 | H7 | 119.9° | 118.9° |
| O1 | C6 | C7 | H6 | 119.8° | 119.0° |
| O1 | C6 | C7 | C4 | 14.5° | 36.4° |
| C6 | O1 | C5 | H5 | 85.5° | 121.3° |
| C6 | O1 | C5 | H4 | 153.3° | 117.8° |
| O1 | C6 | H7 | H6 | 120.4° | 122.2° |
| O1 | C6 | C7 | H9 | 133.7° | 154.4° |
| O1 | C6 | C7 | H8 | 104.6° | 81.5° |
| C6 | C7 | C4 | H9 | 119.1° | 117.9° |
| C6 | C7 | C4 | H8 | 119.1° | 117.9° |
| C6 | C7 | C4 | H3 | 109.4° | 84.1° |
| C7 | C6 | H7 | H6 | 120.4° | 122.1° |
| C6 | C7 | H9 | H8 | 122.6° | 124.2° |
| C2 | C8 | N1 | C9 | 179.7° | 179.8° |
| C2 | C8 | N1 | H10 | 180.0° | 180.0° |
| C8 | C2 | C3 | H2 | 116.4° | 115.0° |
| C8 | C2 | C3 | H1 | 2.7° | 4.9° |
| N1 | C9 | C10 | H11 | 180.0° | 179.6° |
| N1 | C9 | C10 | N3 | 179.9° | 179.7° |
| N1 | C9 | C10 | C18 | 0.3° | 0.4° |
| C9 | N1 | C1 | C21 | 0.1° | 0.2° |
| C9 | N1 | C8 | H10 | 0.3° | 0.2° |
| C9 | C10 | N3 | C18 | 179.8° | 180.0° |
| C9 | C10 | N3 | C11 | 5.9° | 120.3° |
| C9 | C10 | C18 | O3 | 179.7° | 179.9° |
| C9 | C10 | C18 | C21 | 0.0° | 0.3° |
| C10 | C9 | N1 | C8 | 179.6° | 179.9° |
| C9 | C10 | N3 | H12 | 174.1° | 59.7° |
| C10 | N3 | C11 | H12 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 174.3° | 175.2° |
| C10 | N3 | C11 | O2 | 5.4° | 4.7° |
| N3 | C10 | C18 | O3 | 0.1° | 0.0° |
| N3 | C10 | C18 | C21 | 179.8° | 179.7° |
| N3 | C10 | C9 | H11 | 0.1° | 0.1° |
| N3 | C11 | C12 | O2 | 179.7° | 180.0° |
| N3 | C11 | C12 | C13 | 160.5° | 180.0° |
| C11 | N3 | C10 | C18 | 174.3° | 59.7° |
| N3 | C11 | C12 | N4 | 19.2° | 0.0° |
| C11 | C12 | C13 | N4 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | N4 | C16 | 179.6° | 180.0° |
| C11 | C12 | C13 | H13 | 0.3° | 0.3° |
| C12 | C11 | N3 | H12 | 5.7° | 4.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C12 | N4 | C16 | 0.1° | 0.1° |
| C13 | C12 | C11 | O2 | 19.2° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.6° |
| C14 | C13 | C12 | N4 | 0.0° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 179.6° | 179.5° |
| C14 | C15 | C16 | N4 | 0.0° | 0.6° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C15 | C16 | C17 | N4 | 179.6° | 180.0° |
| C15 | C16 | C17 | F1 | 89.6° | 150.0° |
| C15 | C16 | C17 | F2 | 29.7° | 30.0° |
| C15 | C16 | N4 | C12 | 0.1° | 0.3° |
| C16 | C15 | C14 | H14 | 179.9° | 179.4° |
| C15 | C16 | C17 | H16 | 150.2° | 90.0° |
| C16 | C17 | F1 | F2 | 122.7° | 119.9° |
| C16 | C17 | F1 | H16 | 118.9° | 120.0° |
| C16 | C17 | F2 | H16 | 119.1° | 119.9° |
| C17 | C16 | N4 | C12 | 179.7° | 179.7° |
| C17 | C16 | C15 | H15 | 0.5° | 0.0° |
| F1 | C17 | F2 | H16 | 118.4° | 120.1° |
| F1 | C17 | C16 | N4 | 90.1° | 30.0° |
| F2 | C17 | C16 | N4 | 150.7° | 150.1° |
| N4 | C16 | C15 | H15 | 179.9° | 179.9° |
| N4 | C16 | C17 | H16 | 30.2° | 90.0° |
| O2 | C11 | C12 | N4 | 161.1° | 180.0° |
| O2 | C11 | N3 | H12 | 174.6° | 175.3° |
| C10 | C18 | O3 | C21 | 179.7° | 179.8° |
| C10 | C18 | O3 | C19 | 168.4° | 180.0° |
| C10 | C18 | C21 | C1 | 0.3° | 0.0° |
| C10 | C18 | C21 | H22 | 179.6° | 179.9° |
| C18 | C10 | C9 | H11 | 179.7° | 179.9° |
| C18 | C10 | N3 | H12 | 5.7° | 120.3° |
| C18 | O3 | C19 | C20 | 170.7° | 180.0° |
| O3 | C18 | C21 | C1 | 179.9° | 179.7° |
| C18 | O3 | C19 | H18 | 51.1° | 60.0° |
| C18 | O3 | C19 | H17 | 69.7° | 60.0° |
| O3 | C18 | C21 | H22 | 0.1° | 0.3° |
| O3 | C19 | C20 | H18 | 119.6° | 120.0° |
| O3 | C19 | C20 | H17 | 119.6° | 120.1° |
| C19 | O3 | C18 | C21 | 11.3° | 0.3° |
| O3 | C19 | H18 | H17 | 121.1° | 120.1° |
| O3 | C19 | C20 | H21 | 180.0° | 60.0° |
| O3 | C19 | C20 | H20 | 60.0° | 180.0° |
| O3 | C19 | C20 | H19 | 60.0° | 60.0° |
| C20 | C19 | H18 | H17 | 121.0° | 120.0° |
| C19 | C20 | H21 | H20 | 120.0° | 120.1° |
| C19 | C20 | H21 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | H19 | 120.0° | 120.0° |
| C18 | C21 | C1 | H22 | 180.0° | 180.0° |
| C8 | N1 | C1 | C21 | 179.9° | 179.8° |
| C8 | N1 | C9 | H11 | 0.4° | 0.3° |
| C7 | C4 | C3 | H2 | 44.4° | 60.7° |
| C7 | C4 | C3 | H1 | 74.7° | 59.3° |
| C7 | C4 | C5 | H5 | 95.6° | 98.2° |
| C7 | C4 | C5 | H4 | 143.1° | 140.9° |
| C4 | C7 | C6 | H7 | 105.4° | 82.5° |
| C4 | C7 | C6 | H6 | 134.3° | 155.4° |
| C4 | C7 | H9 | H8 | 122.6° | 124.2° |
| N4 | C12 | C13 | H13 | 180.0° | 179.7° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| H18 | C19 | C20 | H21 | 60.4° | 180.0° |
| H18 | C19 | C20 | H20 | 179.6° | 60.0° |
| H18 | C19 | C20 | H19 | 59.6° | 60.0° |
| H17 | C19 | C20 | H21 | 60.3° | 60.0° |
| H17 | C19 | C20 | H20 | 59.7° | 60.0° |
| H17 | C19 | C20 | H19 | 179.7° | 179.9° |
| H21 | C20 | H20 | H19 | 120.0° | 119.9° |
| H2 | C3 | C4 | H3 | 75.8° | 63.0° |
| H1 | C3 | C4 | H3 | 165.1° | 177.0° |
| H3 | C4 | C5 | H5 | 149.5° | 143.4° |
| H3 | C4 | C5 | H4 | 28.3° | 22.5° |
| H3 | C4 | C7 | H9 | 131.4° | 33.8° |
| H3 | C4 | C7 | H8 | 9.7° | 157.9° |
| H7 | C6 | C7 | H9 | 13.8° | 35.4° |
| H7 | C6 | C7 | H8 | 135.6° | 159.6° |
| H6 | C6 | C7 | H9 | 106.5° | 86.6° |
| H6 | C6 | C7 | H8 | 15.3° | 37.5° |
