ODX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C17 | sing | 1.43Å | 1.43Å | |
| C12 | N2 | sing | 1.40Å | 1.39Å | |
| C17 | C13 | sing | 1.54Å | 1.54Å | |
| C17 | C16 | sing | 1.55Å | 1.52Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.54Å | 1.54Å | |
| C16 | C15 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.08Å | 1.08Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.2° | 121.8° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H21 | 118.2° | 119.5° |
| N | C4 | C5 | 123.5° | 120.7° |
| N | C4 | H2 | 118.3° | 119.7° |
| C3 | C2 | C1 | 119.6° | 119.2° |
| C2 | C3 | H21 | 118.2° | 119.6° |
| C3 | C2 | H22 | 120.2° | 120.3° |
| C4 | C5 | C1 | 118.7° | 119.0° |
| C4 | C5 | N1 | 121.5° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.6° |
| C2 | C1 | C5 | 117.4° | 118.4° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H22 | 120.2° | 120.4° |
| C1 | C5 | N1 | 119.7° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 123.1° | 120.0° |
| C5 | N1 | H1 | 118.5° | 120.0° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| N1 | C6 | O | 123.6° | 120.0° |
| N1 | C6 | C7 | 114.3° | 120.0° |
| C6 | N1 | H1 | 118.4° | 120.1° |
| O | C6 | C7 | 122.0° | 120.0° |
| C6 | C7 | C8 | 110.3° | 109.5° |
| C6 | C7 | H3 | 109.3° | 109.5° |
| C6 | C7 | H4 | 109.3° | 109.4° |
| C7 | C8 | C9 | 120.2° | 119.9° |
| C7 | C8 | C18 | 120.5° | 119.9° |
| C8 | C7 | H3 | 109.3° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C8 | C9 | C10 | 119.5° | 120.1° |
| C9 | C8 | C18 | 119.2° | 120.1° |
| C8 | C9 | H9 | 120.3° | 119.9° |
| C9 | C10 | CL | 118.8° | 120.0° |
| C9 | C10 | C11 | 122.0° | 120.1° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C8 | C18 | C12 | 120.9° | 119.9° |
| C8 | C18 | H17 | 119.6° | 120.1° |
| CL | C10 | C11 | 119.1° | 120.0° |
| C10 | C11 | C12 | 118.7° | 119.9° |
| C10 | C11 | H10 | 120.6° | 120.0° |
| C18 | C12 | C11 | 119.7° | 119.9° |
| C18 | C12 | N2 | 120.9° | 120.0° |
| C12 | C18 | H17 | 119.6° | 120.0° |
| C11 | C12 | N2 | 119.4° | 120.1° |
| C12 | C11 | H10 | 120.7° | 120.0° |
| O1 | C17 | C13 | 112.3° | 110.5° |
| O1 | C17 | C16 | 110.9° | 110.5° |
| O1 | C17 | H8 | 111.2° | 110.5° |
| C17 | O1 | H12 | 109.5° | 114.0° |
| C12 | N2 | C13 | 126.4° | 120.0° |
| C12 | N2 | H11 | 105.1° | 120.1° |
| C13 | C17 | C16 | 102.7° | 104.2° |
| C17 | C13 | N2 | 112.8° | 110.1° |
| C17 | C13 | C14 | 103.7° | 106.6° |
| C17 | C13 | H5 | 108.8° | 110.0° |
| C13 | C17 | H8 | 109.5° | 110.5° |
| C17 | C16 | C15 | 105.4° | 102.8° |
| C16 | C17 | H8 | 109.8° | 110.5° |
| C17 | C16 | H13 | 110.5° | 110.7° |
| C17 | C16 | H14 | 110.5° | 110.8° |
| N2 | C13 | C14 | 112.5° | 110.0° |
| N2 | C13 | H5 | 109.9° | 110.0° |
| C13 | N2 | H11 | 105.1° | 119.9° |
| C13 | C14 | C15 | 105.9° | 106.6° |
| C14 | C13 | H5 | 108.8° | 110.0° |
| C13 | C14 | H15 | 110.4° | 110.1° |
| C13 | C14 | H16 | 110.4° | 110.0° |
| C16 | C15 | C14 | 106.7° | 104.2° |
| C16 | C15 | H6 | 110.1° | 110.5° |
| C16 | C15 | H7 | 110.1° | 110.5° |
| C15 | C16 | H13 | 110.5° | 110.8° |
| C15 | C16 | H14 | 110.5° | 110.7° |
| C14 | C15 | H6 | 110.2° | 110.5° |
| C14 | C15 | H7 | 110.2° | 110.6° |
| C15 | C14 | H15 | 110.3° | 110.1° |
| C15 | C14 | H16 | 110.3° | 110.0° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 110.4° |
| H13 | C16 | H14 | 109.4° | 110.8° |
| H15 | C14 | H16 | 109.5° | 110.0° |
| H18 | C | H19 | 109.5° | 109.4° |
| H18 | C | H20 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H21 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 0.7° | 0.1° |
| N | C3 | C2 | C1 | 0.1° | 0.8° |
| C3 | N | C4 | H2 | 179.3° | 179.7° |
| N | C3 | C2 | H22 | 180.0° | 180.0° |
| C4 | N | C3 | C2 | 0.9° | 0.6° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 0.4° | 0.2° |
| N | C4 | C5 | N1 | 178.5° | 179.8° |
| C4 | N | C3 | H21 | 179.1° | 180.0° |
| C3 | C2 | C1 | H22 | 180.0° | 179.3° |
| C3 | C2 | C1 | C5 | 1.1° | 0.5° |
| C3 | C2 | C1 | C | 176.5° | 179.5° |
| C4 | C5 | C1 | C2 | 1.2° | 0.0° |
| C4 | C5 | C1 | N1 | 178.2° | 180.0° |
| C4 | C5 | C1 | C | 176.3° | 180.0° |
| C4 | C5 | N1 | C6 | 74.1° | 24.8° |
| C4 | C5 | N1 | H1 | 105.9° | 154.9° |
| C2 | C1 | C5 | C | 177.6° | 179.9° |
| C2 | C1 | C5 | N1 | 179.5° | 180.0° |
| C2 | C1 | C | H18 | 91.2° | 89.9° |
| C2 | C1 | C | H19 | 148.8° | 30.0° |
| C2 | C1 | C | H20 | 28.8° | 150.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.8° |
| C1 | C5 | N1 | C6 | 104.0° | 155.2° |
| C1 | C5 | N1 | H1 | 76.0° | 25.1° |
| C1 | C5 | C4 | H2 | 179.7° | 180.0° |
| C5 | C1 | C | H18 | 91.3° | 90.0° |
| C5 | C1 | C | H19 | 28.7° | 150.0° |
| C5 | C1 | C | H20 | 148.7° | 30.1° |
| C5 | C1 | C2 | H22 | 178.9° | 179.7° |
| N1 | C5 | C1 | C | 1.9° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 9.8° | 5.7° |
| C5 | N1 | C6 | C7 | 169.7° | 174.3° |
| N1 | C5 | C4 | H2 | 1.5° | 0.0° |
| C1 | C | H18 | H19 | 120.0° | 119.9° |
| C1 | C | H18 | H20 | 120.0° | 120.1° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C | C1 | C2 | H22 | 3.5° | 0.2° |
| N1 | C6 | O | C7 | 179.4° | 180.0° |
| N1 | C6 | C7 | C8 | 144.4° | 180.0° |
| N1 | C6 | C7 | H3 | 24.2° | 60.0° |
| N1 | C6 | C7 | H4 | 95.5° | 60.0° |
| O | C6 | C7 | C8 | 36.2° | 0.0° |
| O | C6 | N1 | H1 | 170.2° | 174.6° |
| O | C6 | C7 | H3 | 156.3° | 120.0° |
| O | C6 | C7 | H4 | 84.0° | 120.0° |
| C6 | C7 | C8 | H3 | 120.1° | 120.0° |
| C6 | C7 | C8 | H4 | 120.1° | 120.0° |
| C6 | C7 | C8 | C9 | 86.5° | 89.7° |
| C6 | C7 | C8 | C18 | 90.5° | 90.0° |
| C7 | C6 | N1 | H1 | 10.3° | 5.4° |
| C6 | C7 | H3 | H4 | 119.6° | 119.9° |
| C7 | C8 | C9 | C18 | 177.0° | 179.7° |
| C7 | C8 | C9 | C10 | 176.0° | 180.0° |
| C7 | C8 | C18 | C12 | 175.5° | 180.0° |
| C8 | C7 | H3 | H4 | 119.6° | 120.0° |
| C7 | C8 | C9 | H9 | 4.0° | 0.1° |
| C7 | C8 | C18 | H17 | 4.5° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL | 177.6° | 179.7° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C18 | C12 | 1.5° | 0.3° |
| C9 | C8 | C7 | H3 | 153.4° | 150.3° |
| C9 | C8 | C7 | H4 | 33.6° | 30.3° |
| C9 | C8 | C18 | H17 | 178.5° | 179.7° |
| C10 | C9 | C8 | C18 | 1.0° | 0.3° |
| C9 | C10 | CL | C11 | 178.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H10 | 178.9° | 179.8° |
| C8 | C18 | C12 | H17 | 180.0° | 179.9° |
| C8 | C18 | C12 | C11 | 0.7° | 0.0° |
| C8 | C18 | C12 | N2 | 178.9° | 179.7° |
| C18 | C8 | C7 | H3 | 29.7° | 30.0° |
| C18 | C8 | C7 | H4 | 149.4° | 150.0° |
| C18 | C8 | C9 | H9 | 179.0° | 179.8° |
| CL | C10 | C11 | C12 | 176.8° | 180.0° |
| CL | C10 | C9 | H9 | 2.4° | 0.3° |
| CL | C10 | C11 | H10 | 3.1° | 0.1° |
| C10 | C11 | C12 | C18 | 0.6° | 0.3° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| C18 | C12 | C11 | N2 | 179.6° | 179.7° |
| C18 | C12 | N2 | C13 | 0.7° | 179.7° |
| C18 | C12 | C11 | H10 | 179.4° | 179.8° |
| C18 | C12 | N2 | H11 | 123.0° | 0.3° |
| C11 | C12 | N2 | C13 | 179.7° | 0.0° |
| C11 | C12 | N2 | H11 | 57.4° | 180.0° |
| C11 | C12 | C18 | H17 | 179.3° | 179.9° |
| O1 | C17 | C13 | C16 | 119.3° | 118.7° |
| O1 | C17 | C13 | H8 | 124.1° | 122.6° |
| O1 | C17 | C16 | H8 | 123.3° | 122.7° |
| O1 | C17 | C13 | N2 | 79.8° | 98.4° |
| O1 | C17 | C13 | C14 | 158.3° | 142.3° |
| O1 | C17 | C16 | C15 | 156.4° | 156.7° |
| O1 | C17 | C13 | H5 | 42.5° | 23.0° |
| O1 | C17 | C16 | H13 | 84.2° | 38.3° |
| O1 | C17 | C16 | H14 | 37.1° | 85.1° |
| C12 | N2 | C13 | C17 | 89.5° | 156.4° |
| C12 | N2 | C13 | H11 | 122.3° | 180.0° |
| C12 | N2 | C13 | C14 | 153.6° | 86.4° |
| C12 | N2 | C13 | H5 | 32.1° | 35.0° |
| N2 | C12 | C11 | H10 | 0.1° | 0.1° |
| N2 | C12 | C18 | H17 | 1.1° | 0.4° |
| C13 | C17 | C16 | H8 | 116.5° | 118.7° |
| C17 | C13 | N2 | C14 | 116.9° | 117.2° |
| C17 | C13 | N2 | H5 | 121.7° | 121.4° |
| C17 | C13 | C14 | H5 | 115.7° | 119.3° |
| C13 | C17 | C16 | C15 | 36.2° | 38.0° |
| C17 | C13 | C14 | C15 | 27.2° | 0.1° |
| C17 | C13 | N2 | H11 | 148.2° | 23.7° |
| C13 | C17 | O1 | H12 | 180.0° | 180.0° |
| C13 | C17 | C16 | H13 | 155.6° | 80.4° |
| C13 | C17 | C16 | H14 | 83.2° | 156.3° |
| C17 | C13 | C14 | H15 | 146.6° | 119.3° |
| C17 | C13 | C14 | H16 | 92.2° | 119.3° |
| C16 | C17 | C13 | N2 | 161.0° | 142.9° |
| C16 | C17 | C13 | C14 | 39.0° | 23.6° |
| C17 | C16 | C15 | H13 | 119.4° | 118.3° |
| C17 | C16 | C15 | H14 | 119.4° | 118.3° |
| C17 | C16 | C15 | C14 | 19.5° | 38.0° |
| C16 | C17 | C13 | H5 | 76.7° | 95.7° |
| C17 | C16 | C15 | H6 | 100.1° | 80.8° |
| C17 | C16 | C15 | H7 | 139.1° | 156.7° |
| C16 | C17 | O1 | H12 | 65.6° | 65.2° |
| C17 | C16 | H13 | H14 | 121.9° | 123.3° |
| N2 | C13 | C14 | H5 | 122.1° | 121.4° |
| N2 | C13 | C14 | C15 | 149.4° | 119.3° |
| N2 | C13 | C17 | H8 | 44.3° | 24.2° |
| N2 | C13 | C14 | H15 | 91.2° | 121.4° |
| N2 | C13 | C14 | H16 | 30.0° | 0.1° |
| C13 | C14 | C15 | C16 | 5.0° | 23.7° |
| C13 | C14 | C15 | H15 | 119.4° | 119.3° |
| C13 | C14 | C15 | H16 | 119.5° | 119.2° |
| C13 | C14 | C15 | H6 | 124.6° | 95.0° |
| C13 | C14 | C15 | H7 | 114.6° | 142.4° |
| C14 | C13 | C17 | H8 | 77.7° | 95.1° |
| C14 | C13 | N2 | H11 | 31.3° | 93.6° |
| C13 | C14 | H15 | H16 | 121.7° | 121.4° |
| C16 | C15 | C14 | H6 | 119.6° | 118.7° |
| C16 | C15 | C14 | H7 | 119.6° | 118.7° |
| C16 | C15 | H6 | H7 | 121.2° | 122.5° |
| C15 | C16 | C17 | H8 | 80.3° | 80.7° |
| C15 | C16 | H13 | H14 | 121.9° | 123.3° |
| C16 | C15 | C14 | H15 | 124.4° | 95.7° |
| C16 | C15 | C14 | H16 | 114.5° | 142.9° |
| C15 | C14 | C13 | H5 | 88.5° | 119.3° |
| C14 | C15 | H6 | H7 | 121.3° | 122.7° |
| C14 | C15 | C16 | H13 | 138.9° | 80.3° |
| C14 | C15 | C16 | H14 | 99.8° | 156.3° |
| C15 | C14 | H15 | H16 | 121.6° | 121.4° |
| H5 | C13 | C17 | H8 | 166.6° | 145.6° |
| H5 | C13 | N2 | H11 | 90.1° | 145.0° |
| H5 | C13 | C14 | H15 | 30.9° | 0.0° |
| H5 | C13 | C14 | H16 | 152.1° | 121.5° |
| H6 | C15 | C16 | H13 | 19.3° | 160.9° |
| H6 | C15 | C16 | H14 | 140.6° | 37.6° |
| H6 | C15 | C14 | H15 | 116.0° | 145.6° |
| H6 | C15 | C14 | H16 | 5.1° | 24.2° |
| H7 | C15 | C16 | H13 | 101.5° | 38.4° |
| H7 | C15 | C16 | H14 | 19.7° | 84.9° |
| H7 | C15 | C14 | H15 | 4.9° | 23.0° |
| H7 | C15 | C14 | H16 | 126.0° | 98.4° |
| H8 | C17 | O1 | H12 | 56.9° | 57.4° |
| H8 | C17 | C16 | H13 | 39.1° | 160.9° |
| H8 | C17 | C16 | H14 | 160.3° | 37.6° |
| H18 | C | H19 | H20 | 120.0° | 120.1° |
| H21 | C3 | C2 | H22 | 0.0° | 0.5° |
