2J5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.39Å | 1.34Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | C7 | 121.0° | 120.0° |
| C9 | C8 | H5 | 119.5° | 120.0° |
| C8 | C9 | H6 | 119.9° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C10 | C9 | H6 | 119.9° | 120.0° |
| C9 | C10 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | 121.2° | 120.0° |
| C8 | C7 | C12 | 118.3° | 120.0° |
| C7 | C8 | H5 | 119.5° | 120.0° |
| C | C1 | C5 | 124.5° | 120.4° |
| C | C1 | C2 | 120.5° | 120.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H7 | 119.9° | 119.9° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| C6 | N1 | C5 | 123.1° | 120.0° |
| N1 | C6 | C7 | 113.4° | 109.4° |
| N1 | C6 | H2 | 108.5° | 109.4° |
| N1 | C6 | H3 | 108.5° | 109.5° |
| C6 | N1 | H4 | 105.9° | 120.0° |
| N1 | C5 | C1 | 117.1° | 119.7° |
| N1 | C5 | N | 118.9° | 119.6° |
| C5 | N1 | H4 | 105.9° | 120.0° |
| C6 | C7 | C12 | 120.5° | 120.0° |
| C7 | C6 | H2 | 108.5° | 109.5° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C7 | C12 | C11 | 120.6° | 119.8° |
| C7 | C12 | O | 119.2° | 120.1° |
| C5 | C1 | C2 | 115.0° | 119.1° |
| C1 | C5 | N | 124.0° | 120.6° |
| C1 | C2 | C3 | 121.2° | 118.5° |
| C1 | C2 | H14 | 119.4° | 120.7° |
| C5 | N | C4 | 117.4° | 121.6° |
| C11 | C12 | O | 120.2° | 120.1° |
| C12 | C11 | H8 | 120.1° | 120.0° |
| C12 | O | H9 | 109.5° | 114.0° |
| C2 | C3 | C4 | 118.8° | 119.3° |
| C2 | C3 | H13 | 120.6° | 120.4° |
| C3 | C2 | H14 | 119.4° | 120.8° |
| N | C4 | C3 | 123.7° | 120.9° |
| N | C4 | H1 | 118.1° | 119.6° |
| C3 | C4 | H1 | 118.2° | 119.5° |
| C4 | C3 | H13 | 120.7° | 120.3° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | H5 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C9 | C8 | C7 | C6 | 176.4° | 179.9° |
| C9 | C8 | C7 | C12 | 1.3° | 0.4° |
| C8 | C9 | C10 | H7 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C9 | C8 | H5 | 179.6° | 180.0° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| C8 | C7 | C6 | N1 | 95.6° | 99.7° |
| C8 | C7 | C6 | C12 | 177.6° | 179.7° |
| C8 | C7 | C12 | C11 | 1.3° | 0.6° |
| C8 | C7 | C12 | O | 178.1° | 179.7° |
| C8 | C7 | C6 | H2 | 25.0° | 140.3° |
| C8 | C7 | C6 | H3 | 143.8° | 20.3° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C | C1 | C5 | N1 | 3.9° | 0.0° |
| C | C1 | C5 | C2 | 179.4° | 179.8° |
| C | C1 | C5 | N | 178.5° | 180.0° |
| C | C1 | C2 | C3 | 179.3° | 180.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C | C1 | C2 | H14 | 0.7° | 0.3° |
| C10 | C11 | C12 | C7 | 0.5° | 0.6° |
| C10 | C11 | C12 | H8 | 180.0° | 179.7° |
| C10 | C11 | C12 | O | 178.8° | 179.8° |
| C11 | C10 | C9 | H6 | 179.6° | 180.0° |
| C6 | N1 | C5 | H4 | 121.9° | 180.0° |
| N1 | C6 | C7 | H2 | 120.6° | 120.0° |
| N1 | C6 | C7 | H3 | 120.6° | 120.0° |
| N1 | C6 | C7 | C12 | 86.8° | 80.0° |
| C6 | N1 | C5 | C1 | 175.1° | 180.0° |
| C6 | N1 | C5 | N | 2.6° | 0.0° |
| N1 | C6 | H2 | H3 | 118.3° | 120.0° |
| C5 | N1 | C6 | C7 | 88.1° | 180.0° |
| N1 | C5 | C1 | N | 177.6° | 180.0° |
| N1 | C5 | C1 | C2 | 176.7° | 179.7° |
| N1 | C5 | N | C4 | 176.6° | 180.0° |
| C5 | N1 | C6 | H2 | 151.3° | 60.0° |
| C5 | N1 | C6 | H3 | 32.4° | 60.0° |
| C6 | C7 | C12 | C11 | 176.4° | 179.7° |
| C6 | C7 | C12 | O | 4.2° | 0.0° |
| C7 | C6 | H2 | H3 | 118.2° | 120.0° |
| C7 | C6 | N1 | H4 | 150.0° | 0.0° |
| C6 | C7 | C8 | H5 | 3.6° | 0.1° |
| C7 | C12 | C11 | O | 179.4° | 179.7° |
| C12 | C7 | C6 | H2 | 152.7° | 40.0° |
| C12 | C7 | C6 | H3 | 33.8° | 160.0° |
| C12 | C7 | C8 | H5 | 178.8° | 179.8° |
| C7 | C12 | C11 | H8 | 179.5° | 179.7° |
| C7 | C12 | O | H9 | 180.0° | 90.0° |
| C5 | C1 | C2 | C3 | 0.2° | 0.2° |
| C1 | C5 | N | C4 | 0.9° | 0.0° |
| C1 | C5 | N1 | H4 | 53.2° | 0.0° |
| C5 | C1 | C | H10 | 89.6° | 90.0° |
| C5 | C1 | C | H11 | 150.3° | 150.0° |
| C5 | C1 | C | H12 | 30.3° | 30.0° |
| C5 | C1 | C2 | H14 | 179.8° | 180.0° |
| C2 | C1 | C5 | N | 0.9° | 0.3° |
| C1 | C2 | C3 | H14 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C | H10 | 89.7° | 89.8° |
| C2 | C1 | C | H11 | 30.3° | 30.3° |
| C2 | C1 | C | H12 | 150.3° | 150.3° |
| C1 | C2 | C3 | H13 | 179.6° | 180.0° |
| C5 | N | C4 | C3 | 0.2° | 0.2° |
| C5 | N | C4 | H1 | 179.8° | 180.0° |
| N | C5 | N1 | H4 | 124.5° | 180.0° |
| C12 | C11 | C10 | H7 | 179.7° | 179.7° |
| C11 | C12 | O | H9 | 0.6° | 89.7° |
| O | C12 | C11 | H8 | 1.2° | 0.1° |
| C2 | C3 | C4 | N | 0.4° | 0.3° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 179.6° | 179.9° |
| N | C4 | C3 | H1 | 180.0° | 179.8° |
| N | C4 | C3 | H13 | 179.6° | 179.8° |
| C4 | C3 | C2 | H14 | 179.6° | 179.7° |
| H1 | C4 | C3 | H13 | 0.4° | 0.0° |
| H2 | C6 | N1 | H4 | 29.4° | 120.0° |
| H3 | C6 | N1 | H4 | 89.4° | 120.0° |
| H5 | C8 | C9 | H6 | 0.4° | 0.1° |
| H6 | C9 | C10 | H7 | 0.4° | 0.0° |
| H7 | C10 | C11 | H8 | 0.3° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | C2 | H14 | 0.4° | 0.3° |
