DXV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | C15 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.47Å | 1.45Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.48Å | |
| C14 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.49Å | |
| C9 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| C6 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.51Å | |
| C25 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.47Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.48Å | |
| C1 | C3 | sing | 1.54Å | 1.53Å | |
| O1 | C13 | doub | 1.22Å | 1.25Å | |
| C13 | O2 | sing | 1.35Å | 1.24Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N1 | C15 | 108.4° | 110.3° |
| N1 | C16 | N2 | 125.5° | 132.7° |
| N1 | C16 | C14 | 108.5° | 107.3° |
| C16 | N1 | H8 | 125.8° | 124.9° |
| N1 | C15 | C11 | 110.9° | 109.8° |
| C15 | N1 | H8 | 125.8° | 124.8° |
| N1 | C15 | H15 | 124.5° | 125.0° |
| C16 | N2 | C19 | 115.5° | 121.9° |
| N2 | C16 | C14 | 126.0° | 120.0° |
| N2 | C19 | C18 | 124.3° | 121.4° |
| N2 | C19 | H17 | 117.8° | 119.3° |
| C16 | C14 | C11 | 106.6° | 106.1° |
| C16 | C14 | C17 | 116.8° | 119.7° |
| C15 | C11 | C14 | 105.6° | 106.5° |
| C15 | C11 | C9 | 126.5° | 126.7° |
| C11 | C15 | H15 | 124.5° | 125.2° |
| C19 | C18 | C17 | 118.6° | 119.1° |
| C19 | C18 | C20 | 120.8° | 120.5° |
| C18 | C19 | H17 | 117.9° | 119.3° |
| C14 | C11 | C9 | 127.9° | 126.7° |
| C11 | C14 | C17 | 136.6° | 134.2° |
| C11 | C9 | C12 | 119.3° | 120.0° |
| C11 | C9 | C7 | 121.8° | 120.0° |
| C14 | C17 | C18 | 118.8° | 118.0° |
| C14 | C17 | H16 | 120.6° | 121.0° |
| C17 | C18 | C20 | 120.6° | 120.4° |
| C18 | C17 | H16 | 120.6° | 121.0° |
| C18 | C20 | C22 | 121.7° | 120.1° |
| C18 | C20 | C21 | 121.2° | 120.1° |
| C12 | C9 | C7 | 118.8° | 120.0° |
| C9 | C12 | C10 | 120.9° | 120.0° |
| C9 | C12 | H7 | 119.5° | 120.0° |
| C9 | C7 | C6 | 121.2° | 120.1° |
| C9 | C7 | H5 | 119.4° | 120.0° |
| C12 | C10 | C8 | 120.8° | 120.0° |
| C12 | C10 | H6 | 119.6° | 120.0° |
| C10 | C12 | H7 | 119.6° | 120.0° |
| C20 | C22 | C24 | 121.3° | 119.9° |
| C22 | C20 | C21 | 117.1° | 119.8° |
| C20 | C22 | H19 | 119.3° | 120.0° |
| C22 | C24 | C25 | 120.4° | 120.2° |
| C24 | C22 | H19 | 119.4° | 120.1° |
| C22 | C24 | H21 | 119.8° | 119.9° |
| C20 | C21 | C23 | 121.5° | 119.9° |
| C20 | C21 | H18 | 119.3° | 120.1° |
| C7 | C6 | C8 | 119.2° | 119.9° |
| C7 | C6 | C1 | 119.4° | 120.0° |
| C6 | C7 | H5 | 119.4° | 120.0° |
| C24 | C25 | C23 | 119.5° | 120.2° |
| C25 | C24 | H21 | 119.8° | 119.9° |
| C24 | C25 | H22 | 120.2° | 119.9° |
| C10 | C8 | C6 | 118.9° | 120.0° |
| C10 | C8 | C13 | 116.6° | 120.0° |
| C8 | C10 | H6 | 119.6° | 120.0° |
| C21 | C23 | C25 | 120.2° | 120.1° |
| C23 | C21 | H18 | 119.2° | 120.1° |
| C21 | C23 | H20 | 119.9° | 120.0° |
| C5 | C2 | C1 | 107.3° | 102.7° |
| C2 | C5 | C4 | 107.6° | 104.2° |
| C2 | C5 | H3 | 109.9° | 110.4° |
| C2 | C5 | H4 | 109.9° | 110.6° |
| C5 | C2 | H13 | 110.0° | 110.8° |
| C5 | C2 | H14 | 110.0° | 110.7° |
| C2 | C1 | C6 | 116.1° | 110.5° |
| C2 | C1 | C3 | 103.9° | 104.2° |
| C2 | C1 | H12 | 106.5° | 110.6° |
| C1 | C2 | H13 | 110.0° | 110.8° |
| C1 | C2 | H14 | 110.0° | 110.8° |
| C8 | C6 | C1 | 121.3° | 120.1° |
| C6 | C8 | C13 | 124.5° | 120.0° |
| C6 | C1 | C3 | 116.4° | 110.5° |
| C6 | C1 | H12 | 106.7° | 110.4° |
| C25 | C23 | H20 | 119.9° | 119.9° |
| C23 | C25 | H22 | 120.3° | 119.8° |
| C8 | C13 | O1 | 117.5° | 120.0° |
| C8 | C13 | O2 | 118.2° | 120.0° |
| C5 | C4 | C3 | 106.2° | 106.6° |
| C5 | C4 | H1 | 110.3° | 110.1° |
| C5 | C4 | H2 | 110.3° | 110.1° |
| C4 | C5 | H3 | 109.9° | 110.5° |
| C4 | C5 | H4 | 109.9° | 110.5° |
| C1 | C3 | C4 | 106.0° | 106.6° |
| C1 | C3 | H9 | 110.3° | 110.0° |
| C1 | C3 | H10 | 110.3° | 110.1° |
| C3 | C1 | H12 | 106.5° | 110.5° |
| O1 | C13 | O2 | 124.1° | 120.0° |
| C13 | O2 | H11 | 109.5° | 117.0° |
| C3 | C4 | H1 | 110.3° | 110.0° |
| C3 | C4 | H2 | 110.3° | 110.0° |
| C4 | C3 | H9 | 110.3° | 110.0° |
| C4 | C3 | H10 | 110.3° | 110.0° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C5 | H4 | 109.5° | 110.4° |
| H9 | C3 | H10 | 109.5° | 110.0° |
| H13 | C2 | H14 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N1 | C15 | H8 | 180.0° | 180.0° |
| N1 | C16 | N2 | C14 | 179.3° | 179.4° |
| N1 | C16 | N2 | C19 | 178.9° | 179.1° |
| C16 | N1 | C15 | C11 | 0.1° | 0.3° |
| N1 | C16 | C14 | C11 | 0.2° | 0.5° |
| N1 | C16 | C14 | C17 | 179.8° | 179.8° |
| C16 | N1 | C15 | H15 | 179.9° | 179.9° |
| C15 | N1 | C16 | N2 | 179.3° | 180.0° |
| C15 | N1 | C16 | C14 | 0.2° | 0.5° |
| N1 | C15 | C11 | H15 | 180.0° | 179.8° |
| N1 | C15 | C11 | C14 | 0.0° | 0.1° |
| N1 | C15 | C11 | C9 | 179.4° | 180.0° |
| C16 | N2 | C19 | C18 | 1.3° | 0.7° |
| N2 | C16 | C14 | C11 | 179.3° | 179.9° |
| N2 | C16 | C14 | C17 | 0.4° | 0.2° |
| N2 | C16 | N1 | H8 | 0.7° | 0.0° |
| C16 | N2 | C19 | H17 | 178.7° | 180.0° |
| C19 | N2 | C16 | C14 | 0.5° | 0.3° |
| N2 | C19 | C18 | H17 | 180.0° | 179.3° |
| N2 | C19 | C18 | C17 | 1.3° | 0.5° |
| N2 | C19 | C18 | C20 | 179.2° | 179.5° |
| C16 | C14 | C11 | C15 | 0.1° | 0.4° |
| C16 | C14 | C11 | C17 | 179.6° | 179.6° |
| C16 | C14 | C11 | C9 | 179.3° | 179.7° |
| C16 | C14 | C17 | C18 | 0.5° | 0.4° |
| C14 | C16 | N1 | H8 | 179.9° | 179.5° |
| C16 | C14 | C17 | H16 | 179.5° | 179.7° |
| C15 | C11 | C14 | C9 | 179.4° | 179.9° |
| C15 | C11 | C14 | C17 | 179.6° | 180.0° |
| C15 | C11 | C9 | C12 | 26.6° | 130.0° |
| C15 | C11 | C9 | C7 | 150.1° | 50.0° |
| C11 | C15 | N1 | H8 | 179.9° | 179.7° |
| C19 | C18 | C17 | C14 | 0.3° | 0.0° |
| C19 | C18 | C17 | C20 | 178.0° | 180.0° |
| C19 | C18 | C20 | C22 | 19.5° | 179.7° |
| C19 | C18 | C20 | C21 | 156.8° | 0.0° |
| C19 | C18 | C17 | H16 | 179.7° | 180.0° |
| C11 | C14 | C17 | C18 | 179.1° | 180.0° |
| C14 | C11 | C9 | C12 | 154.1° | 49.9° |
| C14 | C11 | C9 | C7 | 29.2° | 130.1° |
| C14 | C11 | C15 | H15 | 180.0° | 179.7° |
| C11 | C14 | C17 | H16 | 0.9° | 0.1° |
| C9 | C11 | C14 | C17 | 0.2° | 0.1° |
| C11 | C9 | C12 | C7 | 176.8° | 180.0° |
| C11 | C9 | C12 | C10 | 180.0° | 179.7° |
| C11 | C9 | C7 | C6 | 179.3° | 180.0° |
| C11 | C9 | C7 | H5 | 0.7° | 0.1° |
| C11 | C9 | C12 | H7 | 0.0° | 0.0° |
| C9 | C11 | C15 | H15 | 0.5° | 0.2° |
| C14 | C17 | C18 | H16 | 180.0° | 180.0° |
| C14 | C17 | C18 | C20 | 178.2° | 180.0° |
| C17 | C18 | C20 | C22 | 162.6° | 0.3° |
| C17 | C18 | C20 | C21 | 21.2° | 180.0° |
| C17 | C18 | C19 | H17 | 178.8° | 179.8° |
| C18 | C20 | C22 | C21 | 176.4° | 179.7° |
| C18 | C20 | C22 | C24 | 178.2° | 180.0° |
| C18 | C20 | C21 | C23 | 178.4° | 180.0° |
| C20 | C18 | C17 | H16 | 1.8° | 0.0° |
| C20 | C18 | C19 | H17 | 0.8° | 0.2° |
| C18 | C20 | C21 | H18 | 1.6° | 0.1° |
| C18 | C20 | C22 | H19 | 1.8° | 0.0° |
| C9 | C12 | C10 | H7 | 180.0° | 179.7° |
| C12 | C9 | C7 | C6 | 2.6° | 0.0° |
| C9 | C12 | C10 | C8 | 3.0° | 0.5° |
| C12 | C9 | C7 | H5 | 177.4° | 179.9° |
| C9 | C12 | C10 | H6 | 177.0° | 180.0° |
| C7 | C9 | C12 | C10 | 3.2° | 0.3° |
| C9 | C7 | C6 | H5 | 180.0° | 179.9° |
| C9 | C7 | C6 | C8 | 1.7° | 0.1° |
| C9 | C7 | C6 | C1 | 179.6° | 179.7° |
| C7 | C9 | C12 | H7 | 176.8° | 180.0° |
| C12 | C10 | C8 | H6 | 180.0° | 179.5° |
| C12 | C10 | C8 | C6 | 2.0° | 0.4° |
| C12 | C10 | C8 | C13 | 179.8° | 179.5° |
| C20 | C22 | C24 | H19 | 180.0° | 180.0° |
| C20 | C22 | C24 | C25 | 1.0° | 0.0° |
| C22 | C20 | C21 | C23 | 2.0° | 0.3° |
| C22 | C20 | C21 | H18 | 178.0° | 179.8° |
| C20 | C22 | C24 | H21 | 179.0° | 179.9° |
| C24 | C22 | C20 | C21 | 1.8° | 0.3° |
| C22 | C24 | C25 | H21 | 180.0° | 179.9° |
| C22 | C24 | C25 | C23 | 0.4° | 0.3° |
| C22 | C24 | C25 | H22 | 179.6° | 180.0° |
| C20 | C21 | C23 | H18 | 180.0° | 179.9° |
| C20 | C21 | C23 | C25 | 1.5° | 0.0° |
| C21 | C20 | C22 | H19 | 178.2° | 179.7° |
| C20 | C21 | C23 | H20 | 178.6° | 180.0° |
| C7 | C6 | C8 | C10 | 1.3° | 0.1° |
| C7 | C6 | C1 | C2 | 42.7° | 48.7° |
| C7 | C6 | C8 | C1 | 177.9° | 179.8° |
| C7 | C6 | C8 | C13 | 179.4° | 179.7° |
| C7 | C6 | C1 | C3 | 80.2° | 66.1° |
| C7 | C6 | C1 | H12 | 161.1° | 171.4° |
| C24 | C25 | C23 | C21 | 0.6° | 0.3° |
| C24 | C25 | C23 | H22 | 180.0° | 179.6° |
| C25 | C24 | C22 | H19 | 179.0° | 180.0° |
| C24 | C25 | C23 | H20 | 179.4° | 179.7° |
| C10 | C8 | C6 | C13 | 178.0° | 179.9° |
| C10 | C8 | C6 | C1 | 179.3° | 180.0° |
| C10 | C8 | C13 | O1 | 41.5° | 142.3° |
| C10 | C8 | C13 | O2 | 134.9° | 37.8° |
| C8 | C10 | C12 | H7 | 177.0° | 179.8° |
| C21 | C23 | C25 | H20 | 180.0° | 180.0° |
| C21 | C23 | C25 | H22 | 179.4° | 180.0° |
| C5 | C2 | C1 | H13 | 119.7° | 118.3° |
| C5 | C2 | C1 | H14 | 119.7° | 118.3° |
| C5 | C2 | C1 | C6 | 110.0° | 156.6° |
| C2 | C5 | C4 | H3 | 119.7° | 118.6° |
| C2 | C5 | C4 | H4 | 119.7° | 118.8° |
| C5 | C2 | C1 | C3 | 19.2° | 37.9° |
| C2 | C5 | C4 | C3 | 16.5° | 23.6° |
| C2 | C5 | C4 | H1 | 103.0° | 95.7° |
| C2 | C5 | C4 | H2 | 136.0° | 142.9° |
| C2 | C5 | H3 | H4 | 120.9° | 122.6° |
| C5 | C2 | C1 | H12 | 131.5° | 80.8° |
| C5 | C2 | H13 | H14 | 121.0° | 123.3° |
| C2 | C1 | C6 | C8 | 135.3° | 131.5° |
| C2 | C1 | C6 | C3 | 122.8° | 114.8° |
| C2 | C1 | C6 | H12 | 118.5° | 122.7° |
| C1 | C2 | C5 | C4 | 1.8° | 37.9° |
| C2 | C1 | C3 | H12 | 112.3° | 118.8° |
| C2 | C1 | C3 | C4 | 29.3° | 23.6° |
| C1 | C2 | C5 | H3 | 117.9° | 80.7° |
| C1 | C2 | C5 | H4 | 121.5° | 156.7° |
| C2 | C1 | C3 | H9 | 90.1° | 95.7° |
| C2 | C1 | C3 | H10 | 148.7° | 142.9° |
| C1 | C2 | H13 | H14 | 121.0° | 123.4° |
| C8 | C6 | C1 | C3 | 101.9° | 113.7° |
| C6 | C8 | C13 | O1 | 140.4° | 37.6° |
| C6 | C8 | C13 | O2 | 43.2° | 142.3° |
| C8 | C6 | C7 | H5 | 178.3° | 180.0° |
| C6 | C8 | C10 | H6 | 178.0° | 179.9° |
| C8 | C6 | C1 | H12 | 16.8° | 8.8° |
| C1 | C6 | C8 | C13 | 2.7° | 0.1° |
| C6 | C1 | C3 | H12 | 118.8° | 122.5° |
| C6 | C1 | C3 | C4 | 99.6° | 142.3° |
| C1 | C6 | C7 | H5 | 0.3° | 0.2° |
| C6 | C1 | C3 | H9 | 140.9° | 23.0° |
| C6 | C1 | C3 | H10 | 19.8° | 98.4° |
| C6 | C1 | C2 | H13 | 130.4° | 85.1° |
| C6 | C1 | C2 | H14 | 9.7° | 38.3° |
| C25 | C23 | C21 | H18 | 178.6° | 179.9° |
| C23 | C25 | C24 | H21 | 179.6° | 179.6° |
| C8 | C13 | O1 | O2 | 176.2° | 180.0° |
| C13 | C8 | C10 | H6 | 0.2° | 0.0° |
| C8 | C13 | O2 | H11 | 176.2° | 180.0° |
| C5 | C4 | C3 | C1 | 28.8° | 0.0° |
| C5 | C4 | C3 | H1 | 119.5° | 119.3° |
| C5 | C4 | C3 | H2 | 119.5° | 119.3° |
| C5 | C4 | H1 | H2 | 121.5° | 121.5° |
| C4 | C5 | H3 | H4 | 120.8° | 122.6° |
| C5 | C4 | C3 | H9 | 90.6° | 119.3° |
| C5 | C4 | C3 | H10 | 148.3° | 119.4° |
| C4 | C5 | C2 | H13 | 117.8° | 156.3° |
| C4 | C5 | C2 | H14 | 121.5° | 80.4° |
| C1 | C3 | C4 | H9 | 119.4° | 119.3° |
| C1 | C3 | C4 | H10 | 119.4° | 119.4° |
| C1 | C3 | C4 | H1 | 90.6° | 119.3° |
| C1 | C3 | C4 | H2 | 148.3° | 119.4° |
| C1 | C3 | H9 | H10 | 121.6° | 121.5° |
| C3 | C1 | C2 | H13 | 100.5° | 156.2° |
| C3 | C1 | C2 | H14 | 138.8° | 80.4° |
| O1 | C13 | O2 | H11 | 0.0° | 0.0° |
| C3 | C4 | H1 | H2 | 121.5° | 121.3° |
| C3 | C4 | C5 | H3 | 136.2° | 95.0° |
| C3 | C4 | C5 | H4 | 103.2° | 142.4° |
| C4 | C3 | H9 | H10 | 121.6° | 121.3° |
| C4 | C3 | C1 | H12 | 141.6° | 95.2° |
| H1 | C4 | C5 | H3 | 16.7° | 145.7° |
| H1 | C4 | C5 | H4 | 137.3° | 23.1° |
| H1 | C4 | C3 | H9 | 149.9° | 0.0° |
| H1 | C4 | C3 | H10 | 28.8° | 121.3° |
| H2 | C4 | C5 | H3 | 104.3° | 24.3° |
| H2 | C4 | C5 | H4 | 16.3° | 98.3° |
| H2 | C4 | C3 | H9 | 28.9° | 121.4° |
| H2 | C4 | C3 | H10 | 92.3° | 0.0° |
| H3 | C5 | C2 | H13 | 122.5° | 37.6° |
| H3 | C5 | C2 | H14 | 1.8° | 160.9° |
| H4 | C5 | C2 | H13 | 1.9° | 84.9° |
| H4 | C5 | C2 | H14 | 118.8° | 38.4° |
| H6 | C10 | C12 | H7 | 3.0° | 0.3° |
| H8 | N1 | C15 | H15 | 0.1° | 0.1° |
| H9 | C3 | C1 | H12 | 22.2° | 145.5° |
| H10 | C3 | C1 | H12 | 99.0° | 24.1° |
| H12 | C1 | C2 | H13 | 11.8° | 37.5° |
| H12 | C1 | C2 | H14 | 108.9° | 160.9° |
| H18 | C21 | C23 | H20 | 1.4° | 0.1° |
| H19 | C22 | C24 | H21 | 1.0° | 0.1° |
| H20 | C23 | C25 | H22 | 0.6° | 0.0° |
| H21 | C24 | C25 | H22 | 0.4° | 0.0° |
