TOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| N | C2 | sing | 1.37Å | 1.41Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | |
| C2 | C11 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.33Å | 1.36Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | O | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.34Å | 1.40Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.41Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.46Å | 1.47Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 114.1° | 120.0° |
| C | N | C2 | 119.2° | 120.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| C1 | N | C2 | 126.6° | 120.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C2 | N1 | 112.6° | 120.8° |
| N | C2 | C11 | 121.5° | 120.8° |
| N1 | C2 | C11 | 124.2° | 118.4° |
| C2 | N1 | C3 | 119.5° | 121.8° |
| C2 | C11 | C10 | 124.9° | 121.9° |
| C2 | C11 | C6 | 115.6° | 118.2° |
| N1 | C3 | O | 121.3° | 118.6° |
| N1 | C3 | N2 | 119.4° | 122.9° |
| C11 | C10 | C9 | 120.4° | 119.6° |
| C10 | C11 | C6 | 119.5° | 120.0° |
| C11 | C10 | H6 | 119.8° | 120.2° |
| C10 | C9 | C8 | 119.3° | 120.6° |
| C10 | C9 | H5 | 120.4° | 119.7° |
| C9 | C10 | H6 | 119.8° | 120.2° |
| C11 | C6 | N2 | 118.7° | 118.5° |
| C11 | C6 | C7 | 119.7° | 119.6° |
| O | C3 | N2 | 119.2° | 118.5° |
| C3 | N2 | C6 | 121.0° | 120.2° |
| C3 | N2 | C4 | 117.3° | 119.9° |
| C9 | C8 | C7 | 121.9° | 120.7° |
| C9 | C8 | CL | 119.0° | 119.7° |
| C8 | C9 | H5 | 120.3° | 119.7° |
| N2 | C6 | C7 | 121.7° | 121.9° |
| C6 | N2 | C4 | 121.2° | 119.9° |
| C6 | C7 | C8 | 119.2° | 119.5° |
| C6 | C7 | H4 | 120.4° | 120.3° |
| N2 | C4 | C5 | 112.4° | 109.5° |
| N2 | C4 | H10 | 108.7° | 109.5° |
| N2 | C4 | H11 | 108.7° | 109.4° |
| C7 | C8 | CL | 119.1° | 119.7° |
| C8 | C7 | H4 | 120.4° | 120.2° |
| C4 | C5 | O1 | 108.2° | 109.5° |
| C5 | C4 | H10 | 108.7° | 109.5° |
| C5 | C4 | H11 | 108.8° | 109.5° |
| C4 | C5 | H12 | 109.8° | 109.5° |
| C4 | C5 | H13 | 109.8° | 109.4° |
| O1 | C5 | H12 | 109.8° | 109.5° |
| O1 | C5 | H13 | 109.8° | 109.5° |
| C5 | O1 | H14 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.4° |
| H12 | C5 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 176.4° | 180.0° |
| C | N | C2 | N1 | 17.7° | 179.6° |
| C | N | C2 | C11 | 176.6° | 0.2° |
| C | N | C1 | H1 | 180.0° | 90.0° |
| C | N | C1 | H2 | 60.0° | 30.0° |
| C | N | C1 | H3 | 60.0° | 150.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 119.9° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 158.6° | 0.4° |
| C1 | N | C2 | C11 | 7.2° | 179.8° |
| N | C1 | H1 | H2 | 120.0° | 120.0° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N | C | H7 | 180.0° | 119.1° |
| C1 | N | C | H8 | 60.0° | 120.8° |
| C1 | N | C | H9 | 60.0° | 0.8° |
| N | C2 | N1 | C11 | 165.3° | 179.8° |
| N | C2 | N1 | C3 | 163.3° | 179.7° |
| N | C2 | C11 | C10 | 23.5° | 0.3° |
| N | C2 | C11 | C6 | 156.2° | 179.7° |
| C2 | N | C1 | H1 | 3.6° | 90.0° |
| C2 | N | C1 | H2 | 123.6° | 150.0° |
| C2 | N | C1 | H3 | 116.4° | 30.0° |
| C2 | N | C | H7 | 3.3° | 60.9° |
| C2 | N | C | H8 | 116.7° | 59.2° |
| C2 | N | C | H9 | 123.3° | 179.2° |
| N1 | C2 | C11 | C10 | 172.4° | 180.0° |
| N1 | C2 | C11 | C6 | 7.8° | 0.0° |
| C2 | N1 | C3 | O | 173.4° | 180.0° |
| C2 | N1 | C3 | N2 | 9.6° | 0.1° |
| C11 | C2 | N1 | C3 | 2.0° | 0.1° |
| C2 | C11 | C10 | C6 | 179.7° | 180.0° |
| C2 | C11 | C10 | C9 | 178.5° | 180.0° |
| C2 | C11 | C6 | N2 | 1.9° | 0.0° |
| C2 | C11 | C6 | C7 | 179.1° | 180.0° |
| C2 | C11 | C10 | H6 | 1.5° | 0.0° |
| N1 | C3 | O | N2 | 177.0° | 179.9° |
| N1 | C3 | N2 | C6 | 15.4° | 0.0° |
| N1 | C3 | N2 | C4 | 172.9° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.0° |
| C10 | C11 | C6 | N2 | 178.4° | 180.0° |
| C10 | C11 | C6 | C7 | 0.6° | 0.0° |
| C11 | C10 | C9 | H5 | 179.1° | 180.0° |
| C9 | C10 | C11 | C6 | 1.2° | 0.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | CL | 179.4° | 180.0° |
| C11 | C6 | N2 | C3 | 9.3° | 0.0° |
| C11 | C6 | N2 | C7 | 179.0° | 180.0° |
| C11 | C6 | N2 | C4 | 179.3° | 180.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.0° |
| C11 | C6 | C7 | H4 | 179.7° | 180.0° |
| C6 | C11 | C10 | H6 | 178.8° | 180.0° |
| O | C3 | N2 | C6 | 167.5° | 180.0° |
| O | C3 | N2 | C4 | 4.2° | 0.1° |
| C3 | N2 | C6 | C4 | 171.4° | 180.0° |
| C3 | N2 | C6 | C7 | 169.7° | 180.0° |
| C3 | N2 | C4 | C5 | 91.2° | 89.9° |
| C3 | N2 | C4 | H10 | 148.3° | 150.0° |
| C3 | N2 | C4 | H11 | 29.2° | 30.1° |
| C9 | C8 | C7 | C6 | 0.6° | 0.0° |
| C9 | C8 | C7 | CL | 179.4° | 180.0° |
| C9 | C8 | C7 | H4 | 179.4° | 180.0° |
| C8 | C9 | C10 | H6 | 179.1° | 180.0° |
| N2 | C6 | C7 | C8 | 179.2° | 179.9° |
| C6 | N2 | C4 | C5 | 80.5° | 90.0° |
| N2 | C6 | C7 | H4 | 0.8° | 0.0° |
| C6 | N2 | C4 | H10 | 39.9° | 30.0° |
| C6 | N2 | C4 | H11 | 159.0° | 150.0° |
| C7 | C6 | N2 | C4 | 1.7° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 178.8° | 180.0° |
| N2 | C4 | C5 | H10 | 120.4° | 120.1° |
| N2 | C4 | C5 | H11 | 120.4° | 120.0° |
| N2 | C4 | C5 | O1 | 169.2° | 65.0° |
| N2 | C4 | H10 | H11 | 118.6° | 119.9° |
| N2 | C4 | C5 | H12 | 49.3° | 175.0° |
| N2 | C4 | C5 | H13 | 71.1° | 55.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| CL | C8 | C7 | H4 | 1.2° | 0.0° |
| CL | C8 | C9 | H5 | 0.6° | 0.0° |
| C4 | C5 | O1 | H12 | 119.8° | 120.0° |
| C4 | C5 | O1 | H13 | 119.8° | 120.0° |
| C5 | C4 | H10 | H11 | 118.7° | 120.0° |
| C4 | C5 | H12 | H13 | 120.6° | 120.0° |
| C4 | C5 | O1 | H14 | 180.0° | 180.0° |
| O1 | C5 | C4 | H10 | 70.4° | 55.0° |
| O1 | C5 | C4 | H11 | 48.7° | 175.0° |
| O1 | C5 | H12 | H13 | 120.6° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C9 | C10 | H6 | 0.9° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C4 | C5 | H12 | 169.8° | 65.0° |
| H10 | C4 | C5 | H13 | 49.4° | 175.0° |
| H11 | C4 | C5 | H12 | 71.1° | 55.0° |
| H11 | C4 | C5 | H13 | 168.5° | 65.0° |
| H12 | C5 | O1 | H14 | 60.2° | 60.0° |
| H13 | C5 | O1 | H14 | 60.2° | 60.0° |
