D6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.36Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.42Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.36Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C19 | N18 | doub | 1.34Å | 1.34Å | Aromatic |
| C15 | N18 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N12 | sing | 1.39Å | 1.39Å | |
| N12 | C11 | sing | 1.46Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C8 | sing | 1.51Å | 1.45Å | |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.38Å | Aromatic |
| N9 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C13 | C1 | sing | 1.51Å | 1.50Å | |
| N7 | C6 | doub | 1.33Å | 1.32Å | Aromatic |
| N5 | C1 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C6 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
| N4 | C3 | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.48Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.1° | 119.7° |
| C21 | C22 | C23 | 120.0° | 120.8° |
| C21 | C22 | H1 | 120.0° | 119.6° |
| C22 | C21 | H3 | 120.0° | 120.2° |
| C21 | C20 | C17 | 118.8° | 121.3° |
| C21 | C20 | C19 | 121.0° | 119.6° |
| C20 | C21 | H3 | 120.0° | 120.2° |
| C20 | C17 | C16 | 118.6° | 118.3° |
| C17 | C20 | C19 | 120.2° | 119.1° |
| C20 | C17 | H4 | 120.7° | 120.8° |
| C17 | C16 | C15 | 118.0° | 119.9° |
| C16 | C17 | H4 | 120.7° | 120.9° |
| C17 | C16 | H6 | 121.0° | 120.1° |
| C22 | C23 | C24 | 119.5° | 121.0° |
| C23 | C22 | H1 | 120.0° | 119.6° |
| C22 | C23 | H2 | 120.3° | 119.5° |
| C20 | C19 | C24 | 117.7° | 119.1° |
| C20 | C19 | N18 | 121.9° | 119.9° |
| C16 | C15 | N18 | 124.4° | 121.5° |
| C16 | C15 | N12 | 113.3° | 119.2° |
| C15 | C16 | H6 | 121.0° | 120.1° |
| C23 | C24 | C19 | 121.8° | 119.7° |
| C24 | C23 | H2 | 120.2° | 119.5° |
| C23 | C24 | H5 | 119.1° | 120.1° |
| C24 | C19 | N18 | 120.4° | 121.0° |
| C19 | C24 | H5 | 119.1° | 120.1° |
| C19 | N18 | C15 | 116.9° | 121.2° |
| N18 | C15 | N12 | 122.3° | 119.2° |
| C15 | N12 | C11 | 113.0° | 120.0° |
| C15 | N12 | H18 | 108.6° | 120.0° |
| N12 | C11 | C10 | 100.7° | 109.4° |
| N12 | C11 | H16 | 111.6° | 109.5° |
| N12 | C11 | H17 | 111.6° | 109.5° |
| C11 | N12 | H18 | 108.6° | 120.0° |
| C11 | C10 | C8 | 114.7° | 109.4° |
| C11 | C10 | H14 | 108.2° | 109.5° |
| C11 | C10 | H15 | 108.2° | 109.5° |
| C10 | C11 | H16 | 111.6° | 109.4° |
| C10 | C11 | H17 | 111.6° | 109.5° |
| C10 | C8 | N9 | 118.1° | 125.2° |
| C10 | C8 | N7 | 125.7° | 125.2° |
| C8 | C10 | H14 | 108.1° | 109.4° |
| C8 | C10 | H15 | 108.1° | 109.5° |
| N9 | C8 | N7 | 116.2° | 109.6° |
| C8 | N9 | N5 | 101.3° | 107.0° |
| C8 | N7 | C6 | 101.6° | 109.7° |
| N9 | N5 | C1 | 126.0° | 133.3° |
| N9 | N5 | C6 | 110.5° | 106.4° |
| C13 | C1 | N5 | 116.7° | 120.5° |
| C13 | C1 | C2 | 122.6° | 120.5° |
| C1 | C13 | H8 | 109.5° | 109.5° |
| C1 | C13 | H9 | 109.5° | 109.5° |
| C1 | C13 | H10 | 109.5° | 109.5° |
| N7 | C6 | N5 | 110.4° | 107.2° |
| N7 | C6 | N4 | 130.1° | 132.5° |
| C1 | N5 | C6 | 123.4° | 120.3° |
| N5 | C1 | C2 | 120.7° | 119.0° |
| N5 | C6 | N4 | 119.4° | 120.3° |
| C1 | C2 | C3 | 112.5° | 119.2° |
| C1 | C2 | H7 | 123.8° | 120.4° |
| C6 | N4 | C3 | 115.9° | 120.8° |
| C2 | C3 | N4 | 128.0° | 120.4° |
| C2 | C3 | C14 | 116.1° | 119.8° |
| C3 | C2 | H7 | 123.7° | 120.4° |
| N4 | C3 | C14 | 115.9° | 119.8° |
| C3 | C14 | H11 | 109.5° | 109.5° |
| C3 | C14 | H12 | 109.5° | 109.5° |
| C3 | C14 | H13 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.4° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H13 | 109.4° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| C22 | C21 | C20 | C17 | 179.4° | 180.0° |
| C21 | C22 | C23 | H1 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.0° | 0.4° |
| C21 | C22 | C23 | C24 | 0.5° | 0.2° |
| C21 | C22 | C23 | H2 | 179.4° | 179.7° |
| C21 | C20 | C17 | C19 | 179.5° | 179.6° |
| C21 | C20 | C17 | C16 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | C24 | 0.5° | 0.7° |
| C21 | C20 | C19 | N18 | 179.1° | 180.0° |
| C20 | C21 | C22 | H1 | 179.5° | 179.7° |
| C21 | C20 | C17 | H4 | 0.1° | 0.1° |
| C20 | C17 | C16 | H4 | 180.0° | 179.9° |
| C20 | C17 | C16 | C15 | 0.9° | 0.0° |
| C17 | C20 | C19 | C24 | 179.0° | 179.7° |
| C17 | C20 | C19 | N18 | 0.4° | 0.4° |
| C17 | C20 | C21 | H3 | 0.6° | 0.0° |
| C20 | C17 | C16 | H6 | 179.1° | 180.0° |
| C16 | C17 | C20 | C19 | 0.4° | 0.4° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | N18 | 0.6° | 0.4° |
| C17 | C16 | C15 | N12 | 179.9° | 179.9° |
| C22 | C23 | C24 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.1° | 0.1° |
| C23 | C22 | C21 | H3 | 179.5° | 180.0° |
| C22 | C23 | C24 | H5 | 179.9° | 179.9° |
| C20 | C19 | C24 | C23 | 0.4° | 0.5° |
| C20 | C19 | C24 | N18 | 178.6° | 179.3° |
| C20 | C19 | N18 | C15 | 0.7° | 0.0° |
| C19 | C20 | C21 | H3 | 179.9° | 179.6° |
| C19 | C20 | C17 | H4 | 179.6° | 179.5° |
| C20 | C19 | C24 | H5 | 179.6° | 179.6° |
| C16 | C15 | N18 | C19 | 0.2° | 0.4° |
| C16 | C15 | N18 | N12 | 179.4° | 179.7° |
| C16 | C15 | N12 | C11 | 165.8° | 0.0° |
| C15 | C16 | C17 | H4 | 179.1° | 179.8° |
| C16 | C15 | N12 | H18 | 73.7° | 180.0° |
| C23 | C24 | C19 | H5 | 180.0° | 179.9° |
| C23 | C24 | C19 | N18 | 179.0° | 179.8° |
| C24 | C23 | C22 | H1 | 179.5° | 179.9° |
| C24 | C19 | N18 | C15 | 179.2° | 179.3° |
| C19 | C24 | C23 | H2 | 179.9° | 180.0° |
| C19 | N18 | C15 | N12 | 179.3° | 179.9° |
| N18 | C19 | C24 | H5 | 1.0° | 0.3° |
| N18 | C15 | N12 | C11 | 14.7° | 179.6° |
| N18 | C15 | C16 | H6 | 179.4° | 179.6° |
| N18 | C15 | N12 | H18 | 105.8° | 0.3° |
| C15 | N12 | C11 | H18 | 120.5° | 179.9° |
| C15 | N12 | C11 | C10 | 144.7° | 179.9° |
| N12 | C15 | C16 | H6 | 0.1° | 0.1° |
| C15 | N12 | C11 | H16 | 26.2° | 60.0° |
| C15 | N12 | C11 | H17 | 96.7° | 60.1° |
| N12 | C11 | C10 | H16 | 118.6° | 120.0° |
| N12 | C11 | C10 | H17 | 118.6° | 120.0° |
| N12 | C11 | C10 | C8 | 156.1° | 180.0° |
| N12 | C11 | C10 | H14 | 35.4° | 60.1° |
| N12 | C11 | C10 | H15 | 83.1° | 60.0° |
| N12 | C11 | H16 | H17 | 124.1° | 120.1° |
| C11 | C10 | C8 | H14 | 120.8° | 119.9° |
| C11 | C10 | C8 | H15 | 120.8° | 120.0° |
| C11 | C10 | C8 | N9 | 168.6° | 90.1° |
| C11 | C10 | C8 | N7 | 11.7° | 89.7° |
| C11 | C10 | H14 | H15 | 117.7° | 120.1° |
| C10 | C11 | H16 | H17 | 124.1° | 120.0° |
| C10 | C11 | N12 | H18 | 94.7° | 0.0° |
| C10 | C8 | N9 | N7 | 179.8° | 179.8° |
| C10 | C8 | N9 | N5 | 179.9° | 179.7° |
| C10 | C8 | N7 | C6 | 179.9° | 179.7° |
| C8 | C10 | H14 | H15 | 117.6° | 120.0° |
| C8 | C10 | C11 | H16 | 85.3° | 60.1° |
| C8 | C10 | C11 | H17 | 37.5° | 60.0° |
| N9 | C8 | N7 | C6 | 0.1° | 0.0° |
| C8 | N9 | N5 | C1 | 177.8° | 180.0° |
| C8 | N9 | N5 | C6 | 0.1° | 0.0° |
| N9 | C8 | C10 | H14 | 70.6° | 150.0° |
| N9 | C8 | C10 | H15 | 47.8° | 30.0° |
| N7 | C8 | N9 | N5 | 0.1° | 0.0° |
| C8 | N7 | C6 | N5 | 0.1° | 0.0° |
| C8 | N7 | C6 | N4 | 179.9° | 180.0° |
| N7 | C8 | C10 | H14 | 109.1° | 30.3° |
| N7 | C8 | C10 | H15 | 132.5° | 150.3° |
| N9 | N5 | C1 | C13 | 1.1° | 0.0° |
| N9 | N5 | C6 | N7 | 0.0° | 0.0° |
| N9 | N5 | C1 | C6 | 177.4° | 180.0° |
| N9 | N5 | C1 | C2 | 179.8° | 180.0° |
| N9 | N5 | C6 | N4 | 180.0° | 180.0° |
| C13 | C1 | N5 | C2 | 179.0° | 180.0° |
| C13 | C1 | N5 | C6 | 178.5° | 180.0° |
| C13 | C1 | C2 | C3 | 179.9° | 180.0° |
| C13 | C1 | C2 | H7 | 0.1° | 0.0° |
| C1 | C13 | H8 | H9 | 120.0° | 120.0° |
| C1 | C13 | H8 | H10 | 120.0° | 120.0° |
| C1 | C13 | H9 | H10 | 120.0° | 120.1° |
| N7 | C6 | N5 | C1 | 177.7° | 180.0° |
| N7 | C6 | N5 | N4 | 180.0° | 180.0° |
| N7 | C6 | N4 | C3 | 179.2° | 180.0° |
| C1 | N5 | C6 | N4 | 2.3° | 0.0° |
| N5 | C1 | C2 | C3 | 1.1° | 0.0° |
| N5 | C1 | C2 | H7 | 178.8° | 180.0° |
| N5 | C1 | C13 | H8 | 89.6° | 180.0° |
| N5 | C1 | C13 | H9 | 150.4° | 60.0° |
| N5 | C1 | C13 | H10 | 30.4° | 60.0° |
| C6 | N5 | C1 | C2 | 2.5° | 0.0° |
| N5 | C6 | N4 | C3 | 0.8° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C14 | 179.5° | 180.0° |
| C2 | C1 | C13 | H8 | 89.4° | 0.0° |
| C2 | C1 | C13 | H9 | 30.5° | 120.0° |
| C2 | C1 | C13 | H10 | 150.6° | 120.0° |
| C6 | N4 | C3 | C2 | 0.4° | 0.0° |
| C6 | N4 | C3 | C14 | 179.3° | 180.0° |
| C2 | C3 | N4 | C14 | 179.8° | 180.0° |
| C2 | C3 | C14 | H11 | 179.8° | 90.0° |
| C2 | C3 | C14 | H12 | 60.2° | 150.0° |
| C2 | C3 | C14 | H13 | 59.8° | 29.9° |
| N4 | C3 | C2 | H7 | 179.7° | 180.0° |
| N4 | C3 | C14 | H11 | 0.0° | 90.0° |
| N4 | C3 | C14 | H12 | 120.0° | 30.0° |
| N4 | C3 | C14 | H13 | 120.0° | 150.1° |
| C14 | C3 | C2 | H7 | 0.5° | 0.0° |
| C3 | C14 | H11 | H12 | 120.0° | 120.0° |
| C3 | C14 | H11 | H13 | 120.0° | 120.0° |
| C3 | C14 | H12 | H13 | 120.0° | 120.1° |
| H1 | C22 | C23 | H2 | 0.5° | 0.0° |
| H1 | C22 | C21 | H3 | 0.4° | 0.2° |
| H2 | C23 | C24 | H5 | 0.1° | 0.1° |
| H4 | C17 | C16 | H6 | 0.9° | 0.2° |
| H8 | C13 | H9 | H10 | 120.0° | 120.0° |
| H11 | C14 | H12 | H13 | 119.9° | 119.9° |
| H14 | C10 | C11 | H16 | 154.0° | 180.0° |
| H14 | C10 | C11 | H17 | 83.2° | 59.9° |
| H15 | C10 | C11 | H16 | 35.4° | 59.9° |
| H15 | C10 | C11 | H17 | 158.3° | 180.0° |
| H16 | C11 | N12 | H18 | 146.7° | 119.9° |
| H17 | C11 | N12 | H18 | 23.9° | 120.0° |
