3J8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | sing | 1.47Å | 1.45Å | |
| C4 | N8 | doub | 1.31Å | 1.31Å | |
| C5 | C6 | sing | 1.40Å | 1.47Å | |
| C5 | O19 | doub | 1.22Å | 1.20Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | N7 | sing | 1.37Å | 1.37Å | |
| C10 | C9 | sing | 1.42Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C9 | doub | 1.41Å | 1.47Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.47Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.38Å | 1.41Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N7 | sing | 1.37Å | 1.37Å | |
| N7 | C16 | sing | 1.47Å | 1.48Å | |
| N8 | C9 | sing | 1.33Å | 1.31Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.7° | 118.2° |
| C5 | C4 | N8 | 118.4° | 121.6° |
| C4 | C5 | C6 | 115.2° | 118.3° |
| C4 | C5 | O19 | 123.8° | 120.9° |
| C3 | C4 | N8 | 120.9° | 120.3° |
| C4 | C3 | C2 | 120.2° | 119.2° |
| C4 | C3 | N7 | 117.6° | 119.0° |
| C4 | N8 | C9 | 121.9° | 120.9° |
| C6 | C5 | O19 | 120.9° | 120.8° |
| C5 | C6 | C1 | 122.0° | 121.0° |
| C5 | C6 | H6 | 119.0° | 119.5° |
| C1 | C6 | H6 | 119.0° | 119.5° |
| C6 | C1 | C2 | 122.5° | 122.5° |
| C6 | C1 | H1 | 118.7° | 118.7° |
| N7 | C10 | C9 | 117.5° | 120.3° |
| N7 | C10 | C11 | 122.5° | 120.1° |
| C10 | N7 | C3 | 121.1° | 118.5° |
| C10 | N7 | C16 | 119.6° | 120.8° |
| C9 | C10 | C11 | 120.1° | 119.6° |
| C10 | C9 | C15 | 120.7° | 119.1° |
| C10 | C9 | N8 | 121.0° | 121.1° |
| C10 | C11 | C13 | 119.5° | 119.8° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C11 | C13 | C14 | 122.5° | 120.7° |
| C11 | C13 | H13 | 118.7° | 119.6° |
| C13 | C11 | H11 | 120.3° | 120.1° |
| C14 | C13 | H13 | 118.8° | 119.6° |
| C13 | C14 | C15 | 121.9° | 120.8° |
| C13 | C14 | H14 | 119.1° | 119.6° |
| C9 | C15 | C14 | 115.3° | 120.0° |
| C9 | C15 | H15 | 122.3° | 120.0° |
| C15 | C9 | N8 | 118.3° | 119.8° |
| C14 | C15 | H15 | 122.3° | 120.0° |
| C15 | C14 | H14 | 119.0° | 119.6° |
| C2 | C1 | H1 | 118.8° | 118.8° |
| C1 | C2 | C3 | 119.4° | 120.8° |
| C1 | C2 | H2 | 120.3° | 119.6° |
| C3 | C2 | H2 | 120.3° | 119.5° |
| C2 | C3 | N7 | 122.2° | 121.8° |
| C3 | N7 | C16 | 119.3° | 120.7° |
| N7 | C16 | H16 | 109.5° | 109.5° |
| N7 | C16 | H16A | 109.4° | 109.5° |
| N7 | C16 | H16B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | N8 | 179.9° | 179.7° |
| C4 | C5 | C6 | O19 | 179.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | N7 | 179.9° | 180.0° |
| C5 | C4 | N8 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | O19 | 179.6° | 180.0° |
| C4 | C3 | N7 | C10 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | N7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C3 | N7 | C16 | 179.9° | 180.0° |
| C3 | C4 | N8 | C9 | 0.0° | 0.3° |
| N8 | C4 | C5 | C6 | 179.9° | 179.7° |
| N8 | C4 | C5 | O19 | 0.5° | 0.3° |
| C4 | N8 | C9 | C10 | 0.0° | 0.0° |
| C4 | N8 | C9 | C15 | 180.0° | 179.7° |
| N8 | C4 | C3 | C2 | 180.0° | 179.7° |
| N8 | C4 | C3 | N7 | 0.0° | 0.3° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| O19 | C5 | C6 | C1 | 179.6° | 180.0° |
| O19 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| H6 | C6 | C1 | C2 | 180.0° | 179.9° |
| H6 | C6 | C1 | H1 | 0.0° | 0.0° |
| N7 | C10 | C9 | C11 | 180.0° | 179.7° |
| N7 | C10 | C11 | C13 | 180.0° | 180.0° |
| N7 | C10 | C9 | C15 | 180.0° | 180.0° |
| C10 | N7 | C3 | C2 | 180.0° | 180.0° |
| C10 | N7 | C3 | C16 | 179.8° | 180.0° |
| N7 | C10 | C9 | N8 | 0.0° | 0.3° |
| N7 | C10 | C11 | H11 | 0.0° | 0.0° |
| C10 | N7 | C16 | H16 | 180.0° | 90.0° |
| C10 | N7 | C16 | H16A | 60.0° | 150.0° |
| C10 | N7 | C16 | H16B | 60.0° | 30.0° |
| C9 | C10 | C11 | C13 | 0.0° | 0.3° |
| C10 | C9 | C15 | N8 | 180.0° | 179.7° |
| C10 | C9 | C15 | C14 | 0.0° | 0.0° |
| C10 | C9 | C15 | H15 | 179.9° | 180.0° |
| C9 | C10 | N7 | C3 | 0.1° | 0.3° |
| C9 | C10 | N7 | C16 | 179.9° | 179.7° |
| C9 | C10 | C11 | H11 | 180.0° | 179.8° |
| C10 | C11 | C13 | H11 | 180.0° | 180.0° |
| C10 | C11 | C13 | C14 | 0.1° | 0.0° |
| C10 | C11 | C13 | H13 | 179.9° | 180.0° |
| C11 | C10 | C9 | C15 | 0.0° | 0.3° |
| C11 | C10 | N7 | C3 | 179.9° | 180.0° |
| C11 | C10 | N7 | C16 | 0.1° | 0.0° |
| C11 | C10 | C9 | N8 | 180.0° | 180.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.1° | 0.3° |
| C11 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | C9 | 0.1° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C13 | C11 | H11 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.7° |
| H13 | C13 | C11 | H11 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C9 | C15 | C14 | H14 | 179.9° | 180.0° |
| C14 | C15 | C9 | N8 | 179.9° | 179.7° |
| H15 | C15 | C9 | N8 | 0.1° | 0.3° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N7 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| C2 | C3 | N7 | C16 | 0.2° | 0.0° |
| H2 | C2 | C3 | N7 | 0.1° | 0.0° |
| C3 | N7 | C16 | H16 | 0.2° | 90.0° |
| C3 | N7 | C16 | H16A | 119.8° | 30.0° |
| C3 | N7 | C16 | H16B | 120.2° | 150.0° |
| N7 | C16 | H16 | H16A | 120.0° | 120.0° |
| N7 | C16 | H16 | H16B | 120.0° | 120.0° |
| N7 | C16 | H16A | H16B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
