MJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.46Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | H12 | 120.1° | 119.9° |
| C11 | C12 | H13 | 120.0° | 120.0° |
| C12 | C13 | N1 | 121.7° | 120.1° |
| C12 | C13 | C8 | 120.3° | 119.8° |
| C13 | C12 | H13 | 120.0° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.1° |
| C11 | C10 | H7 | 119.5° | 119.9° |
| C10 | C11 | H12 | 120.1° | 119.9° |
| C10 | C9 | C8 | 119.9° | 120.1° |
| C9 | C10 | H7 | 119.5° | 120.0° |
| C10 | C9 | H11 | 120.0° | 120.0° |
| N1 | C13 | C8 | 118.0° | 120.1° |
| C13 | N1 | H1 | 109.5° | 120.0° |
| C13 | N1 | H2 | 109.5° | 120.1° |
| C13 | C8 | C9 | 119.0° | 119.8° |
| C13 | C8 | O1 | 115.4° | 120.0° |
| C9 | C8 | O1 | 125.6° | 120.1° |
| C8 | C9 | H11 | 120.0° | 120.0° |
| C8 | O1 | C7 | 119.5° | 117.0° |
| O1 | C7 | C4 | 111.9° | 109.5° |
| O1 | C7 | H5 | 108.8° | 109.5° |
| O1 | C7 | H6 | 108.9° | 109.5° |
| C7 | C4 | C5 | 120.7° | 120.0° |
| C7 | C4 | C3 | 120.5° | 120.0° |
| C4 | C7 | H5 | 108.9° | 109.5° |
| C4 | C7 | H6 | 108.8° | 109.4° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | C3 | 118.8° | 120.0° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H10 | 119.7° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C1 | C6 | H4 | 120.0° | 120.0° |
| C6 | C1 | H8 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C3 | C2 | H9 | 119.9° | 120.0° |
| C2 | C3 | H10 | 119.7° | 120.0° |
| C2 | C1 | H8 | 120.1° | 120.0° |
| C1 | C2 | H9 | 119.9° | 120.0° |
| H1 | N1 | H2 | 109.4° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C11 | C10 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C11 | C12 | C13 | N1 | 179.7° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C12 | C11 | C10 | H7 | 179.1° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.2° |
| C12 | C13 | N1 | C8 | 180.0° | 180.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.3° |
| C12 | C13 | C8 | O1 | 177.9° | 180.0° |
| C12 | C13 | N1 | H1 | 180.0° | 180.0° |
| C12 | C13 | N1 | H2 | 60.0° | 0.2° |
| C13 | C12 | C11 | H12 | 178.8° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 178.9° | 180.0° |
| C10 | C9 | C8 | C13 | 0.8° | 0.2° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C10 | C9 | C8 | O1 | 177.6° | 180.0° |
| C9 | C10 | C11 | H12 | 179.0° | 179.9° |
| N1 | C13 | C8 | C9 | 179.3° | 179.8° |
| N1 | C13 | C8 | O1 | 2.1° | 0.0° |
| C13 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C13 | C12 | H13 | 0.3° | 0.2° |
| C13 | C8 | C9 | O1 | 178.4° | 179.8° |
| C13 | C8 | O1 | C7 | 59.6° | 180.0° |
| C8 | C13 | N1 | H1 | 0.1° | 0.1° |
| C8 | C13 | N1 | H2 | 120.0° | 179.7° |
| C13 | C8 | C9 | H11 | 179.2° | 179.7° |
| C8 | C13 | C12 | H13 | 179.7° | 179.8° |
| C9 | C8 | O1 | C7 | 118.9° | 0.2° |
| C8 | C9 | C10 | H7 | 179.9° | 179.7° |
| C8 | O1 | C7 | C4 | 152.0° | 180.0° |
| C8 | O1 | C7 | H5 | 31.6° | 60.0° |
| C8 | O1 | C7 | H6 | 87.7° | 60.0° |
| O1 | C8 | C9 | H11 | 2.4° | 0.1° |
| O1 | C7 | C4 | H5 | 120.4° | 120.0° |
| O1 | C7 | C4 | H6 | 120.4° | 120.0° |
| O1 | C7 | C4 | C5 | 122.5° | 90.3° |
| O1 | C7 | C4 | C3 | 54.8° | 89.9° |
| O1 | C7 | H5 | H6 | 118.9° | 120.0° |
| C7 | C4 | C5 | C3 | 177.3° | 179.8° |
| C7 | C4 | C5 | C6 | 177.1° | 179.7° |
| C7 | C4 | C3 | C2 | 177.7° | 179.8° |
| C7 | C4 | C5 | H3 | 3.0° | 0.2° |
| C4 | C7 | H5 | H6 | 118.9° | 120.0° |
| C7 | C4 | C3 | H10 | 2.3° | 0.2° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C4 | C7 | H5 | 117.2° | 29.8° |
| C5 | C4 | C7 | H6 | 2.1° | 149.7° |
| C5 | C4 | C3 | H10 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.0° |
| C5 | C6 | C1 | H8 | 179.5° | 179.9° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C3 | C4 | C7 | H5 | 65.6° | 150.0° |
| C3 | C4 | C7 | H6 | 175.2° | 30.0° |
| C4 | C3 | C2 | H9 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.1° |
| C6 | C1 | C2 | H8 | 180.0° | 179.9° |
| C1 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C1 | C2 | H9 | 178.9° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 178.9° | 179.9° |
| C2 | C1 | C6 | H4 | 179.5° | 180.0° |
| C1 | C2 | C3 | H10 | 178.9° | 179.9° |
| H3 | C5 | C6 | H4 | 0.2° | 0.0° |
| H4 | C6 | C1 | H8 | 0.5° | 0.1° |
| H7 | C10 | C9 | H11 | 0.1° | 0.4° |
| H7 | C10 | C11 | H12 | 1.0° | 0.3° |
| H8 | C1 | C2 | H9 | 1.1° | 0.0° |
| H9 | C2 | C3 | H10 | 1.0° | 0.0° |
| H12 | C11 | C12 | H13 | 1.1° | 0.2° |
