X1Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.50Å | |
| C6 | C5 | doub | 1.33Å | 1.37Å | |
| C5 | N5 | sing | 1.39Å | 1.42Å | |
| N5 | N4 | sing | 1.41Å | 1.38Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.48Å | |
| C4 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.2° | 120.3° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H19 | 120.4° | 119.8° |
| C17 | C18 | H20 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.9° | 120.1° |
| C17 | C16 | H18 | 119.5° | 119.9° |
| C16 | C17 | H19 | 120.4° | 119.9° |
| C18 | C19 | C14 | 121.9° | 119.9° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C18 | C19 | H21 | 119.1° | 120.1° |
| C16 | C15 | C14 | 121.1° | 119.9° |
| C16 | C15 | H17 | 119.5° | 120.1° |
| C15 | C16 | H18 | 119.6° | 120.0° |
| C19 | C14 | C15 | 116.8° | 119.7° |
| C19 | C14 | C10 | 121.3° | 120.1° |
| C14 | C19 | H21 | 119.1° | 120.0° |
| C15 | C14 | C10 | 121.9° | 120.1° |
| C14 | C15 | H17 | 119.5° | 120.0° |
| C14 | C10 | C11 | 115.4° | 120.1° |
| C14 | C10 | C8 | 127.5° | 120.0° |
| C11 | C10 | C8 | 117.1° | 119.9° |
| C10 | C11 | C12 | 121.8° | 120.2° |
| C10 | C11 | H14 | 119.1° | 119.9° |
| C10 | C8 | C9 | 119.7° | 120.2° |
| C10 | C8 | C7 | 120.9° | 119.7° |
| C11 | C12 | C13 | 120.5° | 120.3° |
| C12 | C11 | H14 | 119.1° | 119.9° |
| C11 | C12 | H15 | 119.7° | 119.8° |
| C9 | C8 | C7 | 119.3° | 120.1° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.4° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C7 | C13 | 118.0° | 119.9° |
| C8 | C7 | C6 | 123.7° | 120.1° |
| C12 | C13 | C7 | 121.6° | 120.0° |
| C13 | C12 | H15 | 119.8° | 119.9° |
| C12 | C13 | H16 | 119.2° | 120.0° |
| C13 | C7 | C6 | 118.2° | 120.1° |
| C7 | C13 | H16 | 119.2° | 120.0° |
| C7 | C6 | C5 | 127.8° | 120.0° |
| C7 | C6 | H10 | 116.1° | 120.0° |
| C6 | C5 | N5 | 122.7° | 120.0° |
| C6 | C5 | H9 | 118.7° | 120.0° |
| C5 | C6 | H10 | 116.1° | 120.1° |
| C5 | N5 | N4 | 123.2° | 127.4° |
| C5 | N5 | C4 | 131.3° | 127.4° |
| N5 | C5 | H9 | 118.6° | 120.0° |
| N4 | N5 | C4 | 105.5° | 105.2° |
| N5 | N4 | N3 | 107.5° | 106.7° |
| N5 | C4 | C3 | 127.3° | 126.4° |
| N5 | C4 | N2 | 108.7° | 107.3° |
| N4 | N3 | N2 | 110.9° | 110.2° |
| C3 | C4 | N2 | 124.0° | 126.4° |
| C4 | C3 | N1 | 112.0° | 109.5° |
| C4 | C3 | H8 | 108.8° | 109.4° |
| C4 | C3 | H7 | 108.8° | 109.5° |
| C4 | N2 | N3 | 107.4° | 110.6° |
| C3 | N1 | C2 | 119.9° | 111.0° |
| C3 | N1 | H6 | 106.8° | 111.0° |
| N1 | C3 | H8 | 108.8° | 109.5° |
| N1 | C3 | H7 | 108.8° | 109.5° |
| N1 | C2 | C1 | 115.5° | 109.4° |
| N1 | C2 | H5 | 107.9° | 109.5° |
| N1 | C2 | H4 | 107.9° | 109.5° |
| C2 | N1 | H6 | 106.8° | 111.1° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H5 | 107.9° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H8 | C3 | H7 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.4° | 109.5° |
| H13 | C9 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H19 | 180.0° | 179.9° |
| C17 | C18 | C19 | H20 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.0° |
| C18 | C17 | C16 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H21 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C15 | H18 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.5° | 0.1° |
| C17 | C16 | C15 | H17 | 179.5° | 179.7° |
| C16 | C17 | C18 | H20 | 179.9° | 179.9° |
| C18 | C19 | C14 | H21 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 0.8° | 0.0° |
| C18 | C19 | C14 | C10 | 179.3° | 179.8° |
| C19 | C18 | C17 | H19 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.9° | 0.1° |
| C16 | C15 | C14 | H17 | 180.0° | 179.7° |
| C16 | C15 | C14 | C10 | 179.4° | 179.7° |
| C15 | C16 | C17 | H19 | 180.0° | 179.9° |
| C19 | C14 | C15 | C10 | 178.5° | 179.8° |
| C19 | C14 | C10 | C11 | 75.6° | 55.8° |
| C19 | C14 | C10 | C8 | 103.1° | 124.1° |
| C19 | C14 | C15 | H17 | 179.1° | 179.7° |
| C14 | C19 | C18 | H20 | 179.7° | 180.0° |
| C15 | C14 | C10 | C11 | 102.8° | 123.9° |
| C15 | C14 | C10 | C8 | 78.4° | 56.1° |
| C14 | C15 | C16 | H18 | 179.5° | 180.0° |
| C15 | C14 | C19 | H21 | 179.2° | 180.0° |
| C14 | C10 | C11 | C8 | 178.9° | 180.0° |
| C14 | C10 | C11 | C12 | 179.6° | 180.0° |
| C14 | C10 | C8 | C9 | 1.0° | 0.0° |
| C14 | C10 | C8 | C7 | 179.9° | 179.9° |
| C10 | C14 | C15 | H17 | 0.6° | 0.0° |
| C10 | C14 | C19 | H21 | 0.7° | 0.3° |
| C14 | C10 | C11 | H14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C11 | C10 | C8 | C9 | 179.7° | 180.0° |
| C11 | C10 | C8 | C7 | 1.2° | 0.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H15 | 179.7° | 180.0° |
| C8 | C10 | C11 | C12 | 0.8° | 0.0° |
| C10 | C8 | C9 | C7 | 179.1° | 180.0° |
| C10 | C8 | C7 | C13 | 1.2° | 0.0° |
| C10 | C8 | C7 | C6 | 179.3° | 179.7° |
| C10 | C8 | C9 | H12 | 90.4° | 94.1° |
| C10 | C8 | C9 | H13 | 149.5° | 25.8° |
| C10 | C8 | C9 | H11 | 29.5° | 145.8° |
| C8 | C10 | C11 | H14 | 179.2° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | C7 | 0.2° | 0.0° |
| C11 | C12 | C13 | H16 | 179.8° | 179.7° |
| C9 | C8 | C7 | C13 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 1.6° | 0.3° |
| C8 | C9 | H12 | H13 | 120.0° | 119.9° |
| C8 | C9 | H12 | H11 | 120.0° | 120.0° |
| C8 | C9 | H13 | H11 | 120.0° | 120.0° |
| C8 | C7 | C13 | C12 | 0.6° | 0.0° |
| C8 | C7 | C13 | C6 | 178.3° | 179.7° |
| C8 | C7 | C6 | C5 | 153.0° | 179.7° |
| C8 | C7 | C6 | H10 | 27.0° | 0.2° |
| C7 | C8 | C9 | H12 | 90.5° | 85.9° |
| C7 | C8 | C9 | H13 | 29.6° | 154.2° |
| C7 | C8 | C9 | H11 | 149.5° | 34.2° |
| C8 | C7 | C13 | H16 | 179.3° | 179.7° |
| C12 | C13 | C7 | H16 | 180.0° | 179.7° |
| C12 | C13 | C7 | C6 | 178.9° | 179.7° |
| C13 | C12 | C11 | H14 | 179.8° | 180.0° |
| C13 | C7 | C6 | C5 | 28.8° | 0.0° |
| C13 | C7 | C6 | H10 | 151.2° | 179.9° |
| C7 | C13 | C12 | H15 | 179.8° | 180.0° |
| C7 | C6 | C5 | H10 | 180.0° | 179.9° |
| C7 | C6 | C5 | N5 | 175.4° | 180.0° |
| C7 | C6 | C5 | H9 | 4.6° | 0.1° |
| C6 | C7 | C13 | H16 | 1.1° | 0.0° |
| C6 | C5 | N5 | H9 | 180.0° | 179.9° |
| C6 | C5 | N5 | N4 | 16.1° | 0.1° |
| C6 | C5 | N5 | C4 | 162.8° | 179.5° |
| C5 | N5 | N4 | C4 | 179.2° | 179.7° |
| C5 | N5 | N4 | N3 | 179.8° | 179.9° |
| C5 | N5 | C4 | C3 | 2.1° | 0.2° |
| C5 | N5 | C4 | N2 | 179.9° | 179.9° |
| N5 | C5 | C6 | H10 | 4.6° | 0.1° |
| N4 | N5 | C4 | C3 | 178.8° | 179.9° |
| N4 | N5 | C4 | N2 | 1.0° | 0.4° |
| N5 | N4 | N3 | N2 | 0.6° | 0.3° |
| N4 | N5 | C5 | H9 | 163.9° | 180.0° |
| C4 | N5 | N4 | N3 | 1.0° | 0.4° |
| N5 | C4 | C3 | N2 | 177.5° | 179.6° |
| N5 | C4 | N2 | N3 | 0.7° | 0.3° |
| N5 | C4 | C3 | N1 | 132.0° | 90.3° |
| N5 | C4 | C3 | H8 | 107.6° | 149.7° |
| N5 | C4 | C3 | H7 | 11.6° | 29.7° |
| C4 | N5 | C5 | H9 | 17.2° | 0.4° |
| N4 | N3 | N2 | C4 | 0.0° | 0.0° |
| C3 | C4 | N2 | N3 | 178.5° | 180.0° |
| C4 | C3 | N1 | H8 | 120.4° | 120.0° |
| C4 | C3 | N1 | H7 | 120.4° | 120.0° |
| C4 | C3 | N1 | C2 | 86.3° | 180.0° |
| C4 | C3 | N1 | H6 | 152.2° | 56.0° |
| C4 | C3 | H8 | H7 | 118.9° | 120.0° |
| N2 | C4 | C3 | N1 | 50.5° | 90.0° |
| N2 | C4 | C3 | H8 | 69.8° | 29.9° |
| N2 | C4 | C3 | H7 | 170.9° | 149.9° |
| C3 | N1 | C2 | H6 | 121.5° | 124.0° |
| C3 | N1 | C2 | C1 | 100.3° | 180.0° |
| C3 | N1 | C2 | H5 | 20.6° | 60.0° |
| C3 | N1 | C2 | H4 | 138.8° | 60.0° |
| N1 | C3 | H8 | H7 | 118.8° | 120.0° |
| N1 | C2 | C1 | H5 | 120.9° | 120.0° |
| N1 | C2 | C1 | H4 | 120.9° | 120.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 179.9° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H5 | H4 | 117.2° | 120.1° |
| C2 | N1 | C3 | H8 | 34.1° | 60.0° |
| C2 | N1 | C3 | H7 | 153.3° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H5 | H4 | 117.2° | 120.0° |
| C1 | C2 | N1 | H6 | 138.2° | 56.0° |
| H17 | C15 | C16 | H18 | 0.5° | 0.3° |
| H18 | C16 | C17 | H19 | 0.0° | 0.0° |
| H19 | C17 | C18 | H20 | 0.1° | 0.0° |
| H20 | C18 | C19 | H21 | 0.3° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H5 | 59.1° | 180.0° |
| H1 | C1 | C2 | H4 | 59.1° | 60.0° |
| H2 | C1 | C2 | H5 | 179.1° | 60.0° |
| H2 | C1 | C2 | H4 | 60.9° | 60.0° |
| H3 | C1 | C2 | H5 | 60.9° | 60.0° |
| H3 | C1 | C2 | H4 | 179.1° | 180.0° |
| H5 | C2 | N1 | H6 | 100.9° | 63.9° |
| H4 | C2 | N1 | H6 | 17.4° | 176.0° |
| H6 | N1 | C3 | H8 | 87.4° | 64.0° |
| H6 | N1 | C3 | H7 | 31.8° | 176.0° |
| H9 | C5 | C6 | H10 | 175.4° | 180.0° |
| H12 | C9 | H13 | H11 | 120.0° | 120.0° |
| H14 | C11 | C12 | H15 | 0.3° | 0.0° |
| H15 | C12 | C13 | H16 | 0.2° | 0.3° |
