0N5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.38Å | 1.42Å | |
| N3 | C10 | sing | 1.40Å | 1.41Å | |
| C5 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.40Å | 1.42Å | |
| N4 | C16 | sing | 1.35Å | 1.38Å | |
| C16 | O3 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.48Å | 1.48Å | |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 112.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C7 | 115.4° | 119.6° |
| O1 | C2 | C3 | 125.8° | 119.7° |
| O2 | C7 | C2 | 119.1° | 119.6° |
| O2 | C7 | C6 | 119.5° | 119.7° |
| C7 | O2 | H6 | 109.5° | 113.9° |
| C7 | C2 | C3 | 118.9° | 120.7° |
| C2 | C7 | C6 | 121.4° | 120.7° |
| C2 | C3 | C4 | 119.8° | 119.7° |
| C2 | C3 | H4 | 120.1° | 120.2° |
| C7 | C6 | C5 | 120.4° | 119.6° |
| C7 | C6 | H5 | 119.8° | 120.2° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | C9 | 121.7° | 121.9° |
| C4 | C3 | H4 | 120.1° | 120.2° |
| C6 | C5 | C4 | 118.6° | 119.4° |
| C6 | C5 | N1 | 119.4° | 121.9° |
| C5 | C6 | H5 | 119.8° | 120.2° |
| C5 | C4 | C9 | 117.3° | 118.1° |
| C4 | C5 | N1 | 122.0° | 118.7° |
| C4 | C9 | N3 | 119.8° | 120.8° |
| C4 | C9 | N2 | 121.3° | 118.2° |
| C9 | N3 | C10 | 121.4° | 120.0° |
| N3 | C9 | N2 | 118.9° | 120.9° |
| C9 | N3 | H8 | 119.3° | 120.0° |
| N3 | C10 | C15 | 119.5° | 120.0° |
| N3 | C10 | C11 | 122.0° | 120.0° |
| C10 | N3 | H8 | 119.3° | 120.0° |
| C5 | N1 | C8 | 116.2° | 120.5° |
| C9 | N2 | C8 | 116.6° | 121.5° |
| C10 | C15 | C14 | 120.4° | 120.0° |
| C15 | C10 | C11 | 118.5° | 120.0° |
| C10 | C15 | H12 | 119.8° | 120.0° |
| C15 | C14 | C13 | 121.1° | 120.0° |
| C15 | C14 | H11 | 119.4° | 120.0° |
| C14 | C15 | H12 | 119.8° | 120.0° |
| C10 | C11 | C12 | 121.2° | 120.0° |
| C10 | C11 | H9 | 119.4° | 120.0° |
| C14 | C13 | C12 | 118.9° | 120.0° |
| C14 | C13 | N4 | 118.9° | 120.0° |
| C13 | C14 | H11 | 119.5° | 120.0° |
| N1 | C8 | N2 | 126.5° | 123.0° |
| N1 | C8 | H7 | 116.8° | 118.5° |
| N2 | C8 | H7 | 116.7° | 118.5° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C12 | C11 | H9 | 119.4° | 120.0° |
| C11 | C12 | H10 | 120.1° | 120.0° |
| C12 | C13 | N4 | 122.2° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C13 | N4 | C16 | 122.7° | 120.0° |
| C13 | N4 | H13 | 118.7° | 120.0° |
| N4 | C16 | O3 | 125.7° | 120.0° |
| N4 | C16 | C17 | 115.2° | 120.0° |
| C16 | N4 | H13 | 118.6° | 120.0° |
| O3 | C16 | C17 | 119.1° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.2° |
| C16 | C17 | C22 | 118.9° | 120.1° |
| C17 | C18 | C19 | 119.3° | 119.9° |
| C18 | C17 | C22 | 120.9° | 119.7° |
| C17 | C18 | H14 | 120.4° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C19 | C18 | H14 | 120.4° | 120.1° |
| C18 | C19 | H15 | 119.9° | 120.0° |
| C17 | C22 | C21 | 119.6° | 119.8° |
| C17 | C22 | H18 | 120.2° | 120.1° |
| C19 | C20 | C21 | 120.2° | 120.3° |
| C20 | C19 | H15 | 119.8° | 119.9° |
| C19 | C20 | H16 | 119.9° | 119.8° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C22 | C21 | H17 | 120.1° | 119.9° |
| C21 | C22 | H18 | 120.2° | 120.0° |
| C21 | C20 | H16 | 119.9° | 119.9° |
| C20 | C21 | H17 | 120.1° | 119.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C7 | 173.5° | 180.0° |
| C1 | O1 | C2 | C3 | 6.6° | 0.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| O1 | C2 | C7 | O2 | 0.1° | 0.0° |
| O1 | C2 | C7 | C3 | 179.9° | 179.7° |
| O1 | C2 | C7 | C6 | 179.8° | 179.8° |
| O1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 179.9° |
| O1 | C2 | C3 | H4 | 0.1° | 0.0° |
| O2 | C7 | C2 | C6 | 179.9° | 179.8° |
| O2 | C7 | C2 | C3 | 179.8° | 179.7° |
| O2 | C7 | C6 | C5 | 179.8° | 179.7° |
| O2 | C7 | C6 | H5 | 0.2° | 0.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C7 | C6 | C5 | 0.2° | 0.5° |
| C7 | C2 | C3 | H4 | 179.8° | 179.7° |
| C2 | C7 | C6 | H5 | 179.8° | 179.8° |
| C2 | C7 | O2 | H6 | 180.0° | 90.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| C7 | C6 | C5 | N1 | 179.9° | 179.8° |
| C6 | C7 | O2 | H6 | 0.1° | 89.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 180.0° | 180.0° |
| C3 | C4 | C9 | N3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C3 | C4 | C9 | N2 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 180.0° | 180.0° |
| C6 | C5 | N1 | C8 | 179.9° | 180.0° |
| C5 | C4 | C9 | N3 | 180.0° | 180.0° |
| C5 | C4 | C9 | N2 | 0.0° | 0.0° |
| C4 | C5 | N1 | C8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C9 | N3 | N2 | 180.0° | 180.0° |
| C4 | C9 | N3 | C10 | 176.8° | 174.7° |
| C9 | C4 | C5 | N1 | 0.1° | 0.0° |
| C4 | C9 | N2 | C8 | 0.2° | 0.1° |
| C9 | C4 | C3 | H4 | 0.0° | 0.0° |
| C4 | C9 | N3 | H8 | 3.2° | 5.3° |
| C9 | N3 | C10 | H8 | 180.0° | 180.0° |
| C9 | N3 | C10 | C15 | 129.5° | 32.7° |
| C9 | N3 | C10 | C11 | 50.7° | 147.6° |
| N3 | C9 | N2 | C8 | 179.7° | 180.0° |
| C10 | N3 | C9 | N2 | 3.2° | 5.2° |
| N3 | C10 | C15 | C11 | 179.8° | 179.8° |
| N3 | C10 | C15 | C14 | 179.8° | 179.7° |
| N3 | C10 | C11 | C12 | 179.6° | 180.0° |
| N3 | C10 | C11 | H9 | 0.4° | 0.0° |
| N3 | C10 | C15 | H12 | 0.2° | 0.0° |
| C5 | N1 | C8 | N2 | 0.3° | 0.0° |
| N1 | C5 | C6 | H5 | 0.1° | 0.1° |
| C5 | N1 | C8 | H7 | 179.7° | 180.0° |
| C9 | N2 | C8 | N1 | 0.4° | 0.0° |
| C9 | N2 | C8 | H7 | 179.6° | 179.9° |
| N2 | C9 | N3 | H8 | 176.8° | 174.7° |
| C10 | C15 | C14 | H12 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.2° | 0.5° |
| C15 | C10 | C11 | C12 | 0.6° | 0.2° |
| C15 | C10 | N3 | H8 | 50.5° | 147.3° |
| C15 | C10 | C11 | H9 | 179.4° | 179.7° |
| C10 | C15 | C14 | H11 | 179.8° | 179.7° |
| C14 | C15 | C10 | C11 | 0.4° | 0.5° |
| C15 | C14 | C13 | H11 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.6° | 0.3° |
| C15 | C14 | C13 | N4 | 179.9° | 179.7° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | N3 | H8 | 129.3° | 32.4° |
| C10 | C11 | C12 | H10 | 179.8° | 180.0° |
| C11 | C10 | C15 | H12 | 179.6° | 179.7° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | N4 | 179.4° | 180.0° |
| C14 | C13 | N4 | C16 | 143.3° | 144.3° |
| C14 | C13 | C12 | H10 | 179.6° | 180.0° |
| C13 | C14 | C15 | H12 | 179.8° | 179.7° |
| C14 | C13 | N4 | H13 | 36.6° | 35.8° |
| N1 | C8 | N2 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | N4 | 179.8° | 180.0° |
| C12 | C13 | N4 | C16 | 37.2° | 35.6° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.4° | 180.0° |
| C12 | C13 | N4 | H13 | 142.8° | 144.3° |
| C13 | N4 | C16 | H13 | 180.0° | 179.9° |
| C13 | N4 | C16 | O3 | 0.6° | 4.7° |
| C13 | N4 | C16 | C17 | 179.4° | 175.3° |
| N4 | C13 | C12 | H10 | 0.2° | 0.0° |
| N4 | C13 | C14 | H11 | 0.1° | 0.1° |
| N4 | C16 | O3 | C17 | 179.9° | 179.9° |
| N4 | C16 | C17 | C18 | 33.4° | 0.2° |
| N4 | C16 | C17 | C22 | 146.7° | 180.0° |
| O3 | C16 | C17 | C18 | 146.5° | 179.7° |
| O3 | C16 | C17 | C22 | 33.3° | 0.0° |
| O3 | C16 | N4 | H13 | 179.4° | 175.2° |
| C16 | C17 | C18 | C22 | 179.8° | 179.8° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| C16 | C17 | C22 | C21 | 180.0° | 179.7° |
| C17 | C16 | N4 | H13 | 0.6° | 4.8° |
| C16 | C17 | C18 | H14 | 0.0° | 0.0° |
| C16 | C17 | C22 | H18 | 0.1° | 0.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.6° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C22 | H18 | 179.8° | 179.7° |
| C19 | C18 | C17 | C22 | 0.2° | 0.3° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.1° |
| C18 | C19 | C20 | H16 | 179.9° | 180.0° |
| C17 | C22 | C21 | H18 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.6° |
| C22 | C17 | C18 | H14 | 179.8° | 179.8° |
| C17 | C22 | C21 | H17 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.4° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 179.9° | 179.9° |
| C22 | C21 | C20 | H17 | 180.0° | 179.7° |
| C22 | C21 | C20 | H16 | 179.9° | 179.7° |
| C21 | C20 | C19 | H15 | 179.9° | 180.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H9 | C11 | C12 | H10 | 0.2° | 0.0° |
| H11 | C14 | C15 | H12 | 0.2° | 0.0° |
| H14 | C18 | C19 | H15 | 0.0° | 0.1° |
| H15 | C19 | C20 | H16 | 0.1° | 0.1° |
| H16 | C20 | C21 | H17 | 0.1° | 0.1° |
| H17 | C21 | C22 | H18 | 0.1° | 0.0° |
