0RX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.36Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N4 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | N4 | sing | 1.39Å | 1.40Å | |
| C15 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| C18 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 120.9° | 120.8° |
| C8 | N2 | C9 | 121.1° | 121.9° |
| N2 | C8 | H19 | 119.6° | 119.6° |
| C8 | C7 | C6 | 119.2° | 119.1° |
| C7 | C8 | H19 | 119.5° | 119.7° |
| C8 | C7 | H20 | 120.4° | 120.4° |
| N2 | C9 | C10 | 120.5° | 120.8° |
| N2 | C9 | H18 | 119.8° | 119.6° |
| C7 | C6 | C10 | 118.9° | 118.3° |
| C7 | C6 | O2 | 120.1° | 120.9° |
| C6 | C7 | H20 | 120.4° | 120.5° |
| C9 | C10 | C6 | 119.4° | 119.1° |
| C9 | C10 | H17 | 120.3° | 120.5° |
| C10 | C9 | H18 | 119.7° | 119.6° |
| C10 | C6 | O2 | 121.0° | 120.8° |
| C6 | C10 | H17 | 120.3° | 120.5° |
| C6 | O2 | C5 | 122.4° | 118.0° |
| O2 | C5 | C11 | 119.1° | 119.9° |
| O2 | C5 | C4 | 121.3° | 120.0° |
| C11 | C5 | C4 | 119.5° | 120.1° |
| C5 | C11 | C12 | 120.3° | 119.9° |
| C5 | C11 | H14 | 119.8° | 120.1° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C5 | C4 | H15 | 120.0° | 120.1° |
| C11 | C12 | C2 | 120.6° | 120.0° |
| C11 | C12 | H13 | 119.7° | 120.0° |
| C12 | C11 | H14 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C3 | C4 | H15 | 120.0° | 120.0° |
| C4 | C3 | H16 | 119.7° | 120.0° |
| C12 | C2 | C3 | 119.0° | 120.0° |
| C12 | C2 | N1 | 118.7° | 120.0° |
| C2 | C12 | H13 | 119.7° | 120.0° |
| C3 | C2 | N1 | 122.3° | 120.0° |
| C2 | C3 | H16 | 119.7° | 120.0° |
| C2 | N1 | C1 | 123.9° | 120.0° |
| C2 | N1 | H12 | 118.0° | 120.0° |
| N1 | C1 | O1 | 123.4° | 119.9° |
| N1 | C1 | C13 | 119.2° | 120.0° |
| C1 | N1 | H12 | 118.0° | 120.0° |
| O1 | C1 | C13 | 117.4° | 120.1° |
| C1 | C13 | C21 | 120.6° | 120.8° |
| C1 | C13 | C14 | 120.4° | 120.9° |
| C21 | C13 | C14 | 119.1° | 118.2° |
| C13 | C21 | C16 | 119.1° | 118.9° |
| C13 | C21 | H1 | 120.5° | 120.6° |
| C13 | C14 | C15 | 119.7° | 119.2° |
| C13 | C14 | H11 | 120.1° | 120.4° |
| C21 | C16 | N3 | 120.9° | 120.7° |
| C21 | C16 | N4 | 118.9° | 119.6° |
| C16 | C21 | H1 | 120.4° | 120.6° |
| C14 | C15 | N3 | 120.4° | 121.0° |
| C14 | C15 | H10 | 119.8° | 119.5° |
| C15 | C14 | H11 | 120.2° | 120.4° |
| N4 | C17 | C18 | 104.1° | 109.3° |
| C17 | N4 | C16 | 119.7° | 111.0° |
| C17 | N4 | C20 | 120.8° | 110.8° |
| N4 | C17 | H8 | 110.8° | 109.5° |
| N4 | C17 | H9 | 110.8° | 109.4° |
| C17 | C18 | O3 | 109.5° | 109.3° |
| C17 | C18 | H6 | 109.5° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C18 | C17 | H8 | 110.8° | 109.5° |
| C18 | C17 | H9 | 110.8° | 109.5° |
| N3 | C16 | N4 | 120.1° | 119.7° |
| C16 | N3 | C15 | 120.8° | 122.0° |
| C16 | N4 | C20 | 119.5° | 111.0° |
| N3 | C15 | H10 | 119.8° | 119.5° |
| N4 | C20 | C19 | 107.0° | 109.2° |
| N4 | C20 | H2 | 110.1° | 109.5° |
| N4 | C20 | H3 | 110.1° | 109.5° |
| C18 | O3 | C19 | 115.2° | 113.7° |
| O3 | C18 | H6 | 109.5° | 109.6° |
| O3 | C18 | H7 | 109.4° | 109.5° |
| O3 | C19 | C20 | 112.1° | 109.3° |
| O3 | C19 | H4 | 108.8° | 109.5° |
| O3 | C19 | H5 | 108.8° | 109.5° |
| C19 | C20 | H2 | 110.1° | 109.5° |
| C19 | C20 | H3 | 110.1° | 109.5° |
| C20 | C19 | H4 | 108.8° | 109.5° |
| C20 | C19 | H5 | 108.8° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.6° |
| H4 | C19 | H5 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H19 | 180.0° | 179.7° |
| N2 | C8 | C7 | C6 | 0.2° | 0.5° |
| C8 | N2 | C9 | C10 | 0.3° | 0.0° |
| C8 | N2 | C9 | H18 | 179.7° | 180.0° |
| N2 | C8 | C7 | H20 | 179.8° | 180.0° |
| C7 | C8 | N2 | C9 | 0.3° | 0.3° |
| C8 | C7 | C6 | H20 | 180.0° | 179.5° |
| C8 | C7 | C6 | C10 | 0.5° | 0.6° |
| C8 | C7 | C6 | O2 | 179.1° | 179.8° |
| N2 | C9 | C10 | H18 | 180.0° | 180.0° |
| N2 | C9 | C10 | C6 | 0.9° | 0.1° |
| N2 | C9 | C10 | H17 | 179.1° | 179.9° |
| C9 | N2 | C8 | H19 | 179.7° | 180.0° |
| C7 | C6 | C10 | C9 | 1.0° | 0.3° |
| C7 | C6 | C10 | O2 | 178.6° | 179.6° |
| C7 | C6 | O2 | C5 | 155.7° | 179.7° |
| C7 | C6 | C10 | H17 | 179.0° | 179.8° |
| C6 | C7 | C8 | H19 | 179.9° | 179.7° |
| C9 | C10 | C6 | H17 | 180.0° | 179.9° |
| C9 | C10 | C6 | O2 | 179.6° | 180.0° |
| C10 | C6 | O2 | C5 | 25.8° | 0.7° |
| C6 | C10 | C9 | H18 | 179.1° | 180.0° |
| C10 | C6 | C7 | H20 | 179.5° | 180.0° |
| C6 | O2 | C5 | C11 | 125.2° | 66.9° |
| C6 | O2 | C5 | C4 | 56.1° | 113.1° |
| O2 | C6 | C10 | H17 | 0.4° | 0.2° |
| O2 | C6 | C7 | H20 | 0.9° | 0.4° |
| O2 | C5 | C11 | C4 | 178.7° | 180.0° |
| O2 | C5 | C11 | C12 | 179.8° | 180.0° |
| O2 | C5 | C4 | C3 | 179.7° | 179.7° |
| O2 | C5 | C11 | H14 | 0.2° | 0.0° |
| O2 | C5 | C4 | H15 | 0.4° | 0.0° |
| C5 | C11 | C12 | H14 | 180.0° | 179.9° |
| C11 | C5 | C4 | C3 | 0.9° | 0.3° |
| C5 | C11 | C12 | C2 | 0.4° | 0.1° |
| C5 | C11 | C12 | H13 | 179.6° | 180.0° |
| C11 | C5 | C4 | H15 | 179.1° | 180.0° |
| C4 | C5 | C11 | C12 | 1.0° | 0.1° |
| C5 | C4 | C3 | H15 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.5° |
| C4 | C5 | C11 | H14 | 179.0° | 180.0° |
| C5 | C4 | C3 | H16 | 179.7° | 180.0° |
| C11 | C12 | C2 | H13 | 180.0° | 179.9° |
| C11 | C12 | C2 | C3 | 0.3° | 0.2° |
| C11 | C12 | C2 | N1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C12 | 0.4° | 0.5° |
| C4 | C3 | C2 | H16 | 180.0° | 179.4° |
| C4 | C3 | C2 | N1 | 179.8° | 179.7° |
| C12 | C2 | C3 | N1 | 179.5° | 179.8° |
| C12 | C2 | N1 | C1 | 167.2° | 29.0° |
| C12 | C2 | N1 | H12 | 12.7° | 151.0° |
| C2 | C12 | C11 | H14 | 179.6° | 180.0° |
| C12 | C2 | C3 | H16 | 179.6° | 179.9° |
| C3 | C2 | N1 | C1 | 13.3° | 151.3° |
| C3 | C2 | N1 | H12 | 166.7° | 28.8° |
| C3 | C2 | C12 | H13 | 179.7° | 179.7° |
| C2 | C3 | C4 | H15 | 179.8° | 179.7° |
| C2 | N1 | C1 | H12 | 180.0° | 180.0° |
| C2 | N1 | C1 | O1 | 10.8° | 7.6° |
| C2 | N1 | C1 | C13 | 169.4° | 172.1° |
| N1 | C2 | C12 | H13 | 0.2° | 0.0° |
| N1 | C2 | C3 | H16 | 0.2° | 0.3° |
| N1 | C1 | O1 | C13 | 179.8° | 179.7° |
| N1 | C1 | C13 | C21 | 39.3° | 179.7° |
| N1 | C1 | C13 | C14 | 140.7° | 0.0° |
| O1 | C1 | C13 | C21 | 140.9° | 0.0° |
| O1 | C1 | C13 | C14 | 39.1° | 179.7° |
| O1 | C1 | N1 | H12 | 169.1° | 172.3° |
| C1 | C13 | C21 | C14 | 180.0° | 179.7° |
| C1 | C13 | C21 | C16 | 179.7° | 180.0° |
| C1 | C13 | C14 | C15 | 179.8° | 179.8° |
| C1 | C13 | C21 | H1 | 0.3° | 0.0° |
| C1 | C13 | C14 | H11 | 0.2° | 0.0° |
| C13 | C1 | N1 | H12 | 10.6° | 7.9° |
| C13 | C21 | C16 | H1 | 180.0° | 180.0° |
| C21 | C13 | C14 | C15 | 0.2° | 0.5° |
| C13 | C21 | C16 | N3 | 0.0° | 0.0° |
| C13 | C21 | C16 | N4 | 178.8° | 180.0° |
| C21 | C13 | C14 | H11 | 179.8° | 179.8° |
| C14 | C13 | C21 | C16 | 0.3° | 0.2° |
| C13 | C14 | C15 | H11 | 180.0° | 179.7° |
| C13 | C14 | C15 | N3 | 0.1° | 0.5° |
| C14 | C13 | C21 | H1 | 179.7° | 179.7° |
| C13 | C14 | C15 | H10 | 179.9° | 179.8° |
| C21 | C16 | N4 | C17 | 18.0° | 56.3° |
| C21 | C16 | N3 | N4 | 178.7° | 180.0° |
| C21 | C16 | N3 | C15 | 0.4° | 0.0° |
| C21 | C16 | N4 | C20 | 160.4° | 180.0° |
| C14 | C15 | N3 | C16 | 0.5° | 0.3° |
| C14 | C15 | N3 | H10 | 180.0° | 179.7° |
| N4 | C17 | C18 | H8 | 119.2° | 120.0° |
| N4 | C17 | C18 | H9 | 119.1° | 119.8° |
| C17 | N4 | C16 | N3 | 163.2° | 123.6° |
| C17 | N4 | C16 | C20 | 178.4° | 123.7° |
| N4 | C17 | C18 | O3 | 65.6° | 56.8° |
| C17 | N4 | C20 | C19 | 33.8° | 58.6° |
| C17 | N4 | C20 | H2 | 85.8° | 61.3° |
| C17 | N4 | C20 | H3 | 153.4° | 178.5° |
| N4 | C17 | C18 | H6 | 174.4° | 176.8° |
| N4 | C17 | C18 | H7 | 54.4° | 63.1° |
| N4 | C17 | H8 | H9 | 122.5° | 120.0° |
| C18 | C17 | N4 | C16 | 155.4° | 177.6° |
| C18 | C17 | N4 | C20 | 23.0° | 58.6° |
| C17 | C18 | O3 | H6 | 120.0° | 120.0° |
| C17 | C18 | O3 | H7 | 120.0° | 120.0° |
| C17 | C18 | O3 | C19 | 46.8° | 58.6° |
| C17 | C18 | H6 | H7 | 120.0° | 120.1° |
| C18 | C17 | H8 | H9 | 122.5° | 120.1° |
| N3 | C16 | N4 | C20 | 18.4° | 0.0° |
| N3 | C16 | C21 | H1 | 179.9° | 180.0° |
| C16 | N3 | C15 | H10 | 179.5° | 180.0° |
| N4 | C16 | N3 | C15 | 179.1° | 180.0° |
| C16 | N4 | C20 | C19 | 147.8° | 177.6° |
| N4 | C16 | C21 | H1 | 1.2° | 0.0° |
| C16 | N4 | C20 | H2 | 92.6° | 62.5° |
| C16 | N4 | C20 | H3 | 28.2° | 57.7° |
| C16 | N4 | C17 | H8 | 85.5° | 57.6° |
| C16 | N4 | C17 | H9 | 36.2° | 62.5° |
| N3 | C15 | C14 | H11 | 179.9° | 179.7° |
| N4 | C20 | C19 | O3 | 55.1° | 56.9° |
| N4 | C20 | C19 | H2 | 119.6° | 119.9° |
| N4 | C20 | C19 | H3 | 119.6° | 119.9° |
| N4 | C20 | H2 | H3 | 121.1° | 120.1° |
| N4 | C20 | C19 | H4 | 65.3° | 176.8° |
| N4 | C20 | C19 | H5 | 175.5° | 63.1° |
| C20 | N4 | C17 | H8 | 96.2° | 178.6° |
| C20 | N4 | C17 | H9 | 142.1° | 61.3° |
| C18 | O3 | C19 | C20 | 15.1° | 58.7° |
| C18 | O3 | C19 | H4 | 105.3° | 178.6° |
| C18 | O3 | C19 | H5 | 135.5° | 61.3° |
| O3 | C18 | H6 | H7 | 120.0° | 120.0° |
| O3 | C18 | C17 | H8 | 53.6° | 176.8° |
| O3 | C18 | C17 | H9 | 175.3° | 63.1° |
| O3 | C19 | C20 | H4 | 120.4° | 119.9° |
| O3 | C19 | C20 | H5 | 120.4° | 120.0° |
| O3 | C19 | C20 | H2 | 64.5° | 63.0° |
| O3 | C19 | C20 | H3 | 174.6° | 176.8° |
| O3 | C19 | H4 | H5 | 118.8° | 120.1° |
| C19 | O3 | C18 | H6 | 166.8° | 178.6° |
| C19 | O3 | C18 | H7 | 73.2° | 61.3° |
| C19 | C20 | H2 | H3 | 121.2° | 120.1° |
| C20 | C19 | H4 | H5 | 118.8° | 120.1° |
| H2 | C20 | C19 | H4 | 175.1° | 56.9° |
| H2 | C20 | C19 | H5 | 55.9° | 177.0° |
| H3 | C20 | C19 | H4 | 54.3° | 63.3° |
| H3 | C20 | C19 | H5 | 64.9° | 56.8° |
| H6 | C18 | C17 | H8 | 66.4° | 63.2° |
| H6 | C18 | C17 | H9 | 55.3° | 57.0° |
| H7 | C18 | C17 | H8 | 173.6° | 56.8° |
| H7 | C18 | C17 | H9 | 64.7° | 177.0° |
| H10 | C15 | C14 | H11 | 0.1° | 0.0° |
| H13 | C12 | C11 | H14 | 0.4° | 0.1° |
| H15 | C4 | C3 | H16 | 0.2° | 0.3° |
| H17 | C10 | C9 | H18 | 0.9° | 0.1° |
| H19 | C8 | C7 | H20 | 0.2° | 0.3° |
