43J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.36Å | 1.34Å | |
| O | C2 | doub | 1.22Å | 1.33Å | |
| C1 | C2 | sing | 1.41Å | 1.39Å | |
| C1 | C | doub | 1.37Å | 1.38Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C | N | sing | 1.33Å | 1.35Å | |
| N3 | C7 | sing | 1.46Å | 1.47Å | |
| N3 | C4 | sing | 1.36Å | 1.36Å | |
| N | C4 | doub | 1.31Å | 1.35Å | |
| C4 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | C2 | 118.5° | 120.6° |
| O5 | C1 | C | 122.5° | 120.6° |
| C1 | O5 | H8 | 109.5° | 114.0° |
| O | C2 | C1 | 115.1° | 120.7° |
| O | C2 | N3 | 126.5° | 120.7° |
| C2 | C1 | C | 119.0° | 118.8° |
| C1 | C2 | N3 | 118.4° | 118.6° |
| C1 | C | N | 122.7° | 120.1° |
| C1 | C | H7 | 118.7° | 119.9° |
| C2 | N3 | C7 | 117.4° | 120.1° |
| C2 | N3 | C4 | 119.7° | 119.7° |
| C | N | C4 | 117.0° | 121.5° |
| N | C | H7 | 118.7° | 120.0° |
| C7 | N3 | C4 | 122.9° | 120.2° |
| N3 | C7 | H9 | 109.5° | 109.5° |
| N3 | C7 | H10 | 109.5° | 109.5° |
| N3 | C7 | H11 | 109.5° | 109.5° |
| N3 | C4 | N | 123.2° | 121.3° |
| N3 | C4 | C6 | 121.6° | 119.3° |
| N | C4 | C6 | 115.2° | 119.4° |
| C4 | C6 | C12 | 121.1° | 120.1° |
| C4 | C6 | C8 | 118.0° | 120.1° |
| C12 | C6 | C8 | 120.9° | 119.8° |
| C6 | C12 | C11 | 118.1° | 120.1° |
| C6 | C12 | H1 | 121.0° | 119.9° |
| C6 | C8 | C9 | 121.6° | 119.7° |
| C6 | C8 | H12 | 119.2° | 120.1° |
| C12 | C11 | C10 | 120.5° | 120.3° |
| C11 | C12 | H1 | 120.9° | 120.0° |
| C12 | C11 | H6 | 119.8° | 119.9° |
| C8 | C9 | C10 | 117.2° | 119.9° |
| C8 | C9 | C13 | 121.1° | 120.0° |
| C9 | C8 | H12 | 119.2° | 120.1° |
| C11 | C10 | C9 | 121.7° | 120.2° |
| C10 | C11 | H6 | 119.7° | 119.9° |
| C11 | C10 | H13 | 119.2° | 119.9° |
| C10 | C9 | C13 | 121.7° | 120.0° |
| C9 | C10 | H13 | 119.1° | 119.9° |
| C9 | C13 | C18 | 120.8° | 120.1° |
| C9 | C13 | C14 | 121.4° | 120.2° |
| C18 | C13 | C14 | 117.8° | 119.7° |
| C13 | C18 | C17 | 122.4° | 119.9° |
| C13 | C18 | H2 | 118.8° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | H3 | 119.7° | 120.0° |
| C18 | C17 | C16 | 119.1° | 120.1° |
| C17 | C18 | H2 | 118.8° | 120.1° |
| C18 | C17 | H14 | 120.5° | 119.9° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C15 | C14 | H3 | 119.8° | 120.1° |
| C14 | C15 | H4 | 119.5° | 119.9° |
| C17 | C16 | C15 | 119.2° | 120.2° |
| C17 | C16 | H5 | 120.4° | 119.9° |
| C16 | C17 | H14 | 120.5° | 120.0° |
| C16 | C15 | H4 | 119.5° | 119.9° |
| C15 | C16 | H5 | 120.4° | 119.9° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | C2 | O | 0.6° | 0.3° |
| O5 | C1 | C2 | C | 180.0° | 179.7° |
| O5 | C1 | C2 | N3 | 179.3° | 179.7° |
| O5 | C1 | C | N | 179.6° | 179.7° |
| O5 | C1 | C | H7 | 0.4° | 0.2° |
| O | C2 | C1 | N3 | 179.9° | 180.0° |
| O | C2 | C1 | C | 179.5° | 180.0° |
| O | C2 | N3 | C7 | 0.9° | 0.0° |
| O | C2 | N3 | C4 | 178.8° | 180.0° |
| C2 | C1 | C | N | 0.4° | 0.0° |
| C1 | C2 | N3 | C7 | 179.0° | 180.0° |
| C1 | C2 | N3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C | H7 | 179.6° | 180.0° |
| C2 | C1 | O5 | H8 | 0.3° | 179.9° |
| C | C1 | C2 | N3 | 0.6° | 0.0° |
| C1 | C | N | H7 | 180.0° | 179.9° |
| C1 | C | N | C4 | 0.7° | 0.0° |
| C | C1 | O5 | H8 | 179.8° | 0.3° |
| C2 | N3 | C7 | C4 | 179.8° | 180.0° |
| C2 | N3 | C4 | N | 1.7° | 0.0° |
| C2 | N3 | C4 | C6 | 179.2° | 180.0° |
| C2 | N3 | C7 | H9 | 180.0° | 5.7° |
| C2 | N3 | C7 | H10 | 60.0° | 114.4° |
| C2 | N3 | C7 | H11 | 60.0° | 125.6° |
| C | N | C4 | N3 | 1.4° | 0.0° |
| C | N | C4 | C6 | 179.5° | 179.9° |
| C7 | N3 | C4 | N | 178.5° | 180.0° |
| C7 | N3 | C4 | C6 | 0.5° | 0.0° |
| N3 | C7 | H9 | H10 | 120.0° | 120.0° |
| N3 | C7 | H9 | H11 | 120.0° | 120.0° |
| N3 | C7 | H10 | H11 | 120.0° | 120.0° |
| N3 | C4 | N | C6 | 179.1° | 180.0° |
| N3 | C4 | C6 | C12 | 123.0° | 47.7° |
| N3 | C4 | C6 | C8 | 58.2° | 132.3° |
| C4 | N3 | C7 | H9 | 0.3° | 174.4° |
| C4 | N3 | C7 | H10 | 120.2° | 65.6° |
| C4 | N3 | C7 | H11 | 119.7° | 54.4° |
| N | C4 | C6 | C12 | 56.1° | 132.3° |
| N | C4 | C6 | C8 | 122.7° | 47.7° |
| C4 | N | C | H7 | 179.2° | 180.0° |
| C4 | C6 | C12 | C8 | 178.8° | 180.0° |
| C4 | C6 | C12 | C11 | 179.3° | 180.0° |
| C4 | C6 | C8 | C9 | 179.8° | 180.0° |
| C4 | C6 | C12 | H1 | 0.7° | 0.3° |
| C4 | C6 | C8 | H12 | 0.2° | 0.0° |
| C6 | C12 | C11 | H1 | 180.0° | 179.7° |
| C12 | C6 | C8 | C9 | 1.0° | 0.0° |
| C6 | C12 | C11 | C10 | 0.1° | 0.3° |
| C6 | C12 | C11 | H6 | 179.8° | 179.7° |
| C12 | C6 | C8 | H12 | 179.0° | 180.0° |
| C8 | C6 | C12 | C11 | 0.5° | 0.0° |
| C6 | C8 | C9 | H12 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 1.1° | 0.3° |
| C6 | C8 | C9 | C13 | 179.8° | 179.8° |
| C8 | C6 | C12 | H1 | 179.5° | 179.7° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.6° |
| C12 | C11 | C10 | H13 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.5° |
| C8 | C9 | C10 | C13 | 179.1° | 179.5° |
| C8 | C9 | C13 | C18 | 47.6° | 179.5° |
| C8 | C9 | C13 | C14 | 132.9° | 0.8° |
| C8 | C9 | C10 | H13 | 179.3° | 180.0° |
| C11 | C10 | C9 | H13 | 180.0° | 179.4° |
| C11 | C10 | C9 | C13 | 179.8° | 180.0° |
| C10 | C11 | C12 | H1 | 179.8° | 180.0° |
| C10 | C9 | C13 | C18 | 131.4° | 0.0° |
| C10 | C9 | C13 | C14 | 48.1° | 179.7° |
| C9 | C10 | C11 | H6 | 179.7° | 179.5° |
| C10 | C9 | C8 | H12 | 178.9° | 179.7° |
| C9 | C13 | C18 | C14 | 179.5° | 179.7° |
| C9 | C13 | C18 | C17 | 179.5° | 179.8° |
| C9 | C13 | C14 | C15 | 179.6° | 179.8° |
| C9 | C13 | C18 | H2 | 0.5° | 0.3° |
| C9 | C13 | C14 | H3 | 0.3° | 0.3° |
| C13 | C9 | C8 | H12 | 0.2° | 0.2° |
| C13 | C9 | C10 | H13 | 0.2° | 0.5° |
| C13 | C18 | C17 | H2 | 180.0° | 180.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C13 | C14 | H3 | 179.9° | 180.0° |
| C13 | C18 | C17 | H14 | 179.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H5 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H2 | 179.9° | 180.0° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| C15 | C16 | C17 | H14 | 179.9° | 180.0° |
| H1 | C12 | C11 | H6 | 0.2° | 0.0° |
| H2 | C18 | C17 | H14 | 0.1° | 0.0° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.1° | 0.0° |
| H5 | C16 | C17 | H14 | 0.2° | 0.0° |
| H6 | C11 | C10 | H13 | 0.3° | 0.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
