OTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N13 | sing | 1.39Å | 1.40Å | |
| N5 | C6 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | N12 | sing | 1.40Å | 1.40Å | |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N13 | H132 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N12 | H122 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.6° | 120.9° |
| C1 | C2 | C7 | 123.1° | 120.8° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C3 | C2 | C7 | 119.3° | 118.3° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C2 | C7 | C6 | 117.7° | 119.1° |
| C2 | C7 | C8 | 121.4° | 121.1° |
| C3 | C4 | N5 | 122.2° | 121.6° |
| C3 | C4 | N13 | 117.1° | 119.2° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| N5 | C4 | N13 | 120.7° | 119.2° |
| C4 | N5 | C6 | 118.3° | 121.3° |
| C4 | N13 | H131 | 109.5° | 120.0° |
| C4 | N13 | H132 | 109.5° | 120.0° |
| N5 | C6 | C7 | 123.0° | 119.9° |
| N5 | C6 | C11 | 119.3° | 120.8° |
| C7 | C6 | C11 | 117.7° | 119.3° |
| C6 | C7 | C8 | 120.8° | 119.7° |
| C6 | C11 | C10 | 121.9° | 120.0° |
| C6 | C11 | H11 | 119.0° | 120.0° |
| C7 | C8 | C9 | 120.1° | 119.5° |
| C7 | C8 | H8 | 119.9° | 120.3° |
| C8 | C9 | C10 | 119.4° | 120.5° |
| C8 | C9 | N12 | 121.9° | 119.7° |
| C9 | C8 | H8 | 119.9° | 120.3° |
| C10 | C9 | N12 | 118.7° | 119.7° |
| C9 | C10 | C11 | 119.9° | 121.0° |
| C9 | C10 | H10 | 120.0° | 119.5° |
| C9 | N12 | H121 | 109.5° | 120.0° |
| C9 | N12 | H122 | 109.5° | 120.0° |
| C10 | C11 | H11 | 119.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 119.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H131 | N13 | H132 | 109.5° | 120.0° |
| H121 | N12 | H122 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.7° |
| C1 | C2 | C7 | C8 | 0.0° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N13 | 179.8° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C7 | C8 | 180.0° | 179.7° |
| C3 | C2 | C1 | H11C | 90.0° | 90.0° |
| C3 | C2 | C1 | H12C | 150.0° | 149.9° |
| C3 | C2 | C1 | H13C | 30.1° | 30.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | C7 | C6 | N5 | 0.0° | 0.5° |
| C2 | C7 | C6 | C8 | 179.9° | 179.8° |
| C2 | C7 | C6 | C11 | 180.0° | 179.7° |
| C2 | C7 | C8 | C9 | 180.0° | 180.0° |
| C7 | C2 | C1 | H11C | 90.0° | 90.3° |
| C7 | C2 | C1 | H12C | 30.1° | 29.8° |
| C7 | C2 | C1 | H13C | 150.0° | 149.7° |
| C7 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | C7 | C8 | H8 | 0.0° | 0.0° |
| C3 | C4 | N5 | N13 | 180.0° | 180.0° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C3 | C4 | N13 | H131 | 179.9° | 0.1° |
| C3 | C4 | N13 | H132 | 60.0° | 180.0° |
| C4 | N5 | C6 | C7 | 0.0° | 0.2° |
| C4 | N5 | C6 | C11 | 180.0° | 180.0° |
| N5 | C4 | C3 | H3 | 179.8° | 179.9° |
| N5 | C4 | N13 | H131 | 0.0° | 179.9° |
| N5 | C4 | N13 | H132 | 120.0° | 0.0° |
| N13 | C4 | N5 | C6 | 179.9° | 180.0° |
| N13 | C4 | C3 | H3 | 0.2° | 0.1° |
| C4 | N13 | H131 | H132 | 120.0° | 179.9° |
| N5 | C6 | C7 | C11 | 180.0° | 179.8° |
| N5 | C6 | C7 | C8 | 179.9° | 179.7° |
| N5 | C6 | C11 | C10 | 179.9° | 179.1° |
| N5 | C6 | C11 | H11 | 0.1° | 0.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C11 | C10 | 0.1° | 0.6° |
| C7 | C6 | C11 | H11 | 179.9° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 179.8° |
| C11 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C11 | C10 | C9 | 0.0° | 0.9° |
| C6 | C11 | C10 | H11 | 180.0° | 179.1° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | N12 | 179.9° | 180.0° |
| C8 | C9 | C10 | N12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | N12 | H121 | 180.0° | 0.0° |
| C8 | C9 | N12 | H122 | 60.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C10 | C9 | N12 | H121 | 0.0° | 180.0° |
| C10 | C9 | N12 | H122 | 120.0° | 0.0° |
| N12 | C9 | C10 | C11 | 180.0° | 179.4° |
| N12 | C9 | C8 | H8 | 0.0° | 0.0° |
| N12 | C9 | C10 | H10 | 0.0° | 0.0° |
| C9 | N12 | H121 | H122 | 120.0° | 179.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11 | C11 | C10 | H10 | 0.0° | 0.6° |
