TO5
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 | 1.48Å | |
| N | C2 | sing | 1.37Å | 1.36Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | |
| C2 | C14 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.33Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | O | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.34Å | 1.41Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.38Å | 1.40Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.43Å | |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.74Å | |
| C8 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 113.4° | 120.0° |
| C | N | C2 | 121.0° | 120.0° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.4° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| C1 | N | C2 | 125.1° | 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 | 112.4° | 120.7° |
| N | C2 | C14 | 123.6° | 120.8° |
| N1 | C2 | C14 | 123.9° | 118.5° |
| C2 | N1 | C3 | 119.1° | 121.8° |
| C2 | C14 | C13 | 125.7° | 121.9° |
| C2 | C14 | C9 | 114.9° | 118.1° |
| N1 | C3 | O | 122.7° | 118.6° |
| N1 | C3 | N2 | 119.2° | 122.9° |
| C14 | C13 | C12 | 120.5° | 119.5° |
| C13 | C14 | C9 | 119.3° | 120.0° |
| C14 | C13 | H8 | 119.7° | 120.2° |
| C13 | C12 | C11 | 119.3° | 120.7° |
| C13 | C12 | H7 | 120.4° | 119.6° |
| C12 | C13 | H8 | 119.8° | 120.3° |
| C14 | C9 | N2 | 119.2° | 118.5° |
| C14 | C9 | C10 | 119.9° | 119.6° |
| O | C3 | N2 | 118.1° | 118.6° |
| C3 | N2 | C9 | 121.5° | 120.2° |
| C3 | N2 | C4 | 118.6° | 119.9° |
| C12 | C11 | C10 | 121.7° | 120.7° |
| C12 | C11 | CL | 119.2° | 119.7° |
| C11 | C12 | H7 | 120.3° | 119.7° |
| N2 | C9 | C10 | 120.9° | 121.9° |
| C9 | N2 | C4 | 119.5° | 119.9° |
| C9 | C10 | C11 | 119.3° | 119.5° |
| C9 | C10 | H6 | 120.4° | 120.2° |
| N2 | C4 | C8 | 119.8° | 120.5° |
| N2 | C4 | C5 | 121.2° | 120.5° |
| C10 | C11 | CL | 119.1° | 119.7° |
| C11 | C10 | H6 | 120.4° | 120.2° |
| C4 | C8 | N3 | 123.1° | 120.7° |
| C8 | C4 | C5 | 119.0° | 119.0° |
| C4 | C8 | H5 | 118.4° | 119.6° |
| C8 | N3 | C7 | 117.7° | 121.8° |
| N3 | C8 | H5 | 118.5° | 119.7° |
| C4 | C5 | C6 | 118.7° | 118.4° |
| C4 | C5 | H13 | 120.7° | 120.8° |
| N3 | C7 | C6 | 123.4° | 120.9° |
| N3 | C7 | H4 | 118.3° | 119.6° |
| C5 | C6 | C7 | 118.0° | 119.2° |
| C5 | C6 | H12 | 121.0° | 120.4° |
| C6 | C5 | H13 | 120.6° | 120.8° |
| C6 | C7 | H4 | 118.3° | 119.5° |
| C7 | C6 | H12 | 121.0° | 120.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 172.2° | 180.0° |
| C | N | C2 | N1 | 6.5° | 177.4° |
| C | N | C2 | C14 | 176.7° | 2.4° |
| 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 | H9 | H10 | 120.0° | 120.0° |
| N | C | H9 | H11 | 120.0° | 120.1° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 165.1° | 2.6° |
| C1 | N | C2 | C14 | 11.6° | 177.7° |
| N | C1 | H1 | H2 | 120.0° | 120.1° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N | C | H9 | 180.0° | 114.0° |
| C1 | N | C | H10 | 60.0° | 126.0° |
| C1 | N | C | H11 | 60.0° | 6.0° |
| N | C2 | N1 | C14 | 176.7° | 179.8° |
| N | C2 | N1 | C3 | 163.9° | 179.8° |
| N | C2 | C14 | C13 | 15.5° | 0.2° |
| N | C2 | C14 | C9 | 161.6° | 179.8° |
| C2 | N | C1 | H1 | 7.8° | 90.0° |
| C2 | N | C1 | H2 | 127.8° | 150.0° |
| C2 | N | C1 | H3 | 112.2° | 30.0° |
| C2 | N | C | H9 | 7.4° | 66.0° |
| C2 | N | C | H10 | 112.5° | 54.0° |
| C2 | N | C | H11 | 127.4° | 174.0° |
| N1 | C2 | C14 | C13 | 168.1° | 180.0° |
| N1 | C2 | C14 | C9 | 14.8° | 0.0° |
| C2 | N1 | C3 | O | 179.8° | 180.0° |
| C2 | N1 | C3 | N2 | 0.3° | 0.0° |
| C14 | C2 | N1 | C3 | 12.9° | 0.0° |
| C2 | C14 | C13 | C9 | 177.0° | 180.0° |
| C2 | C14 | C13 | C12 | 176.7° | 180.0° |
| C2 | C14 | C9 | N2 | 3.7° | 0.0° |
| C2 | C14 | C9 | C10 | 177.5° | 180.0° |
| C2 | C14 | C13 | H8 | 3.3° | 0.0° |
| N1 | C3 | O | N2 | 179.5° | 180.0° |
| N1 | C3 | N2 | C9 | 11.0° | 0.0° |
| N1 | C3 | N2 | C4 | 176.1° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C9 | N2 | 179.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H7 | 179.5° | 179.9° |
| C12 | C13 | C14 | C9 | 0.3° | 0.0° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | CL | 179.6° | 180.0° |
| C14 | C9 | N2 | C3 | 8.5° | 0.0° |
| C14 | C9 | N2 | C10 | 178.8° | 180.0° |
| C14 | C9 | N2 | C4 | 178.7° | 180.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C14 | C9 | C10 | H6 | 179.5° | 180.0° |
| C9 | C14 | C13 | H8 | 179.7° | 180.0° |
| O | C3 | N2 | C9 | 169.5° | 180.0° |
| O | C3 | N2 | C4 | 3.4° | 0.1° |
| C3 | N2 | C9 | C4 | 172.8° | 180.0° |
| C3 | N2 | C9 | C10 | 170.3° | 180.0° |
| C3 | N2 | C4 | C8 | 91.6° | 68.9° |
| C3 | N2 | C4 | C5 | 87.9° | 110.3° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | CL | 179.4° | 180.0° |
| C12 | C11 | C10 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H8 | 179.5° | 180.0° |
| N2 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | N2 | C4 | C8 | 95.4° | 111.1° |
| C9 | N2 | C4 | C5 | 85.1° | 69.7° |
| N2 | C9 | C10 | H6 | 0.7° | 0.0° |
| C10 | C9 | N2 | C4 | 2.5° | 0.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | CL | 179.1° | 180.0° |
| N2 | C4 | C8 | C5 | 179.5° | 179.2° |
| N2 | C4 | C8 | N3 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 179.9° | 179.7° |
| N2 | C4 | C8 | H5 | 0.0° | 0.7° |
| N2 | C4 | C5 | H13 | 0.1° | 0.8° |
| C10 | C11 | C12 | H7 | 179.7° | 180.0° |
| CL | C11 | C10 | H6 | 0.9° | 0.1° |
| CL | C11 | C12 | H7 | 0.4° | 0.1° |
| C4 | C8 | N3 | H5 | 180.0° | 179.3° |
| C4 | C8 | N3 | C7 | 0.0° | 0.6° |
| C8 | C4 | C5 | C6 | 0.3° | 0.5° |
| C8 | C4 | C5 | H13 | 179.6° | 180.0° |
| N3 | C8 | C4 | C5 | 0.5° | 0.8° |
| C8 | N3 | C7 | C6 | 0.7° | 0.1° |
| C8 | N3 | C7 | H4 | 179.3° | 179.7° |
| C4 | C5 | C6 | H13 | 180.0° | 179.5° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C8 | H5 | 179.5° | 179.9° |
| C4 | C5 | C6 | H12 | 179.8° | 180.0° |
| N3 | C7 | C6 | C5 | 0.8° | 0.2° |
| N3 | C7 | C6 | H4 | 180.0° | 179.8° |
| C7 | N3 | C8 | H5 | 180.0° | 179.8° |
| N3 | C7 | C6 | H12 | 179.2° | 179.7° |
| C5 | C6 | C7 | H12 | 180.0° | 179.9° |
| C5 | C6 | C7 | H4 | 179.2° | 180.0° |
| C7 | C6 | C5 | H13 | 179.8° | 179.5° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C7 | C6 | H12 | 0.8° | 0.1° |
| H7 | C12 | C13 | H8 | 0.5° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C6 | C5 | H13 | 0.2° | 0.6° |
