O1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.36Å | |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.39Å | |
| O | C5 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 118.4° | 120.1° |
| N | C | C12 | 119.9° | 120.0° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| C | C1 | C2 | 118.9° | 120.1° |
| C1 | C | C12 | 121.7° | 119.9° |
| C | C1 | H8 | 120.6° | 119.9° |
| C1 | C2 | C3 | 121.1° | 120.1° |
| C2 | C1 | H8 | 120.5° | 120.0° |
| C1 | C2 | H11 | 119.5° | 119.9° |
| C | C12 | C4 | 117.1° | 119.9° |
| C | C12 | H10 | 121.5° | 120.1° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C3 | C2 | H11 | 119.5° | 120.0° |
| C2 | C3 | H12 | 120.2° | 119.9° |
| C12 | C4 | C3 | 121.7° | 119.9° |
| C12 | C4 | O | 121.1° | 120.0° |
| C4 | C12 | H10 | 121.4° | 120.0° |
| C3 | C4 | O | 117.2° | 120.1° |
| C4 | C3 | H12 | 120.2° | 119.9° |
| C4 | O | C5 | 114.7° | 117.0° |
| O | C5 | C6 | 105.1° | 109.4° |
| O | C5 | H1 | 110.6° | 109.5° |
| O | C5 | H2 | 110.5° | 109.5° |
| C5 | C6 | C11 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H1 | 110.6° | 109.5° |
| C6 | C5 | H2 | 110.6° | 109.5° |
| C11 | C6 | C7 | 119.7° | 120.0° |
| C6 | C11 | C10 | 118.3° | 120.0° |
| C6 | C11 | H9 | 120.9° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| C6 | C7 | H3 | 119.5° | 120.0° |
| C11 | C10 | C9 | 123.1° | 120.0° |
| C11 | C10 | H5 | 118.5° | 120.0° |
| C10 | C11 | H9 | 120.8° | 120.0° |
| C7 | C8 | C9 | 119.4° | 120.0° |
| C8 | C7 | H3 | 119.5° | 120.0° |
| C7 | C8 | H4 | 120.3° | 120.0° |
| C10 | C9 | C8 | 118.6° | 120.0° |
| C9 | C10 | H5 | 118.5° | 120.0° |
| C10 | C9 | H13 | 120.7° | 120.0° |
| C9 | C8 | H4 | 120.3° | 120.0° |
| C8 | C9 | H13 | 120.7° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C12 | 179.5° | 180.0° |
| N | C | C1 | C2 | 179.6° | 179.7° |
| N | C | C12 | C4 | 179.0° | 180.0° |
| C | N | H6 | H7 | 120.0° | 179.9° |
| N | C | C1 | H8 | 0.4° | 0.0° |
| N | C | C12 | H10 | 1.0° | 0.0° |
| C | C1 | C2 | H8 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C | C12 | C4 | 0.5° | 0.0° |
| C1 | C | N | H6 | 180.0° | 180.0° |
| C1 | C | N | H7 | 60.0° | 0.0° |
| C1 | C | C12 | H10 | 179.5° | 180.0° |
| C | C1 | C2 | H11 | 179.7° | 180.0° |
| C2 | C1 | C | C12 | 0.1° | 0.3° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H12 | 179.8° | 180.0° |
| C | C12 | C4 | H10 | 180.0° | 180.0° |
| C | C12 | C4 | C3 | 1.0° | 0.2° |
| C | C12 | C4 | O | 177.6° | 180.0° |
| C12 | C | N | H6 | 0.5° | 0.1° |
| C12 | C | N | H7 | 119.5° | 180.0° |
| C12 | C | C1 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | C12 | 0.9° | 0.2° |
| C2 | C3 | C4 | H12 | 180.0° | 180.0° |
| C2 | C3 | C4 | O | 177.8° | 180.0° |
| C3 | C2 | C1 | H8 | 179.7° | 180.0° |
| C12 | C4 | C3 | O | 178.6° | 179.8° |
| C12 | C4 | O | C5 | 63.3° | 180.0° |
| C12 | C4 | C3 | H12 | 179.1° | 179.8° |
| C3 | C4 | O | C5 | 118.1° | 0.2° |
| C3 | C4 | C12 | H10 | 179.0° | 179.8° |
| C4 | C3 | C2 | H11 | 179.8° | 179.7° |
| C4 | O | C5 | C6 | 107.0° | 180.0° |
| C4 | O | C5 | H1 | 12.3° | 60.0° |
| C4 | O | C5 | H2 | 133.7° | 60.0° |
| O | C4 | C12 | H10 | 2.4° | 0.0° |
| O | C4 | C3 | H12 | 2.3° | 0.0° |
| O | C5 | C6 | H1 | 119.3° | 120.0° |
| O | C5 | C6 | H2 | 119.3° | 120.0° |
| O | C5 | C6 | C11 | 149.3° | 90.0° |
| O | C5 | C6 | C7 | 32.5° | 89.7° |
| O | C5 | H1 | H2 | 122.0° | 120.0° |
| C5 | C6 | C11 | C7 | 178.3° | 179.8° |
| C5 | C6 | C11 | C10 | 177.8° | 180.0° |
| C5 | C6 | C7 | C8 | 177.5° | 180.0° |
| C6 | C5 | H1 | H2 | 122.1° | 120.0° |
| C5 | C6 | C7 | H3 | 2.5° | 0.0° |
| C5 | C6 | C11 | H9 | 2.2° | 0.1° |
| C6 | C11 | C10 | H9 | 180.0° | 179.9° |
| C11 | C6 | C7 | C8 | 0.7° | 0.3° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C11 | C6 | C5 | H1 | 30.0° | 149.9° |
| C11 | C6 | C5 | H2 | 91.4° | 30.0° |
| C11 | C6 | C7 | H3 | 179.3° | 179.8° |
| C6 | C11 | C10 | H5 | 179.9° | 179.8° |
| C7 | C6 | C11 | C10 | 0.4° | 0.2° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C7 | C6 | C5 | H1 | 151.8° | 30.3° |
| C7 | C6 | C5 | H2 | 86.8° | 150.3° |
| C6 | C7 | C8 | H4 | 179.3° | 180.0° |
| C7 | C6 | C11 | H9 | 179.6° | 179.7° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C11 | C10 | C9 | H13 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.2° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 179.6° | 180.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.8° |
| C10 | C9 | C8 | H4 | 179.7° | 179.8° |
| C9 | C10 | C11 | H9 | 179.9° | 179.9° |
| C9 | C8 | C7 | H3 | 179.3° | 180.0° |
| C8 | C9 | C10 | H5 | 179.9° | 179.9° |
| H3 | C7 | C8 | H4 | 0.7° | 0.0° |
| H4 | C8 | C9 | H13 | 0.4° | 0.1° |
| H5 | C10 | C11 | H9 | 0.1° | 0.4° |
| H5 | C10 | C9 | H13 | 0.1° | 0.2° |
| H8 | C1 | C2 | H11 | 0.2° | 0.3° |
| H11 | C2 | C3 | H12 | 0.2° | 0.3° |
