T61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| CL | C4 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N | O1 | sing | 1.42Å | 1.39Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C1 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C | O | doub | 1.22Å | 1.23Å | |
| C5 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.8° | 120.2° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H6 | 119.8° | 120.0° |
| C2 | C3 | H7 | 120.1° | 119.9° |
| C3 | C4 | CL | 118.8° | 119.9° |
| C3 | C4 | C5 | 121.3° | 120.2° |
| C4 | C3 | H7 | 120.1° | 119.9° |
| C2 | C1 | C | 120.2° | 120.1° |
| C2 | C1 | C13 | 119.1° | 119.8° |
| C1 | C2 | H6 | 119.8° | 120.0° |
| CL | C4 | C5 | 119.8° | 119.9° |
| C4 | C5 | C13 | 118.0° | 120.0° |
| C4 | C5 | N1 | 119.5° | 120.0° |
| O1 | N | C | 119.1° | 120.0° |
| O1 | N | H1 | 120.5° | 120.0° |
| N | O1 | H11 | 109.5° | 113.9° |
| N | C | C1 | 116.9° | 120.0° |
| N | C | O | 121.8° | 120.0° |
| C | N | H1 | 120.5° | 120.0° |
| C | C1 | C13 | 120.4° | 120.1° |
| C1 | C | O | 121.3° | 120.0° |
| C1 | C13 | C5 | 121.2° | 119.8° |
| C1 | C13 | H5 | 119.4° | 120.1° |
| C13 | C5 | N1 | 122.4° | 120.0° |
| C5 | C13 | H5 | 119.4° | 120.1° |
| C5 | N1 | C6 | 124.5° | 120.1° |
| C5 | N1 | H10 | 117.8° | 120.0° |
| N1 | C6 | O2 | 122.3° | 120.0° |
| N1 | C6 | C7 | 117.7° | 120.1° |
| C6 | N1 | H10 | 117.7° | 120.0° |
| O2 | C6 | C7 | 119.9° | 120.0° |
| C6 | C7 | C8 | 124.4° | 120.2° |
| C6 | C7 | C12 | 116.5° | 120.1° |
| C8 | C7 | C12 | 118.7° | 119.7° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C7 | C12 | C11 | 120.5° | 119.9° |
| C7 | C12 | H4 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C12 | C11 | H3 | 119.8° | 119.9° |
| C11 | C12 | H4 | 119.7° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.3° |
| C9 | C10 | H2 | 120.1° | 119.8° |
| C10 | C9 | H9 | 119.8° | 120.0° |
| C11 | C10 | H2 | 120.1° | 119.8° |
| C10 | C11 | H3 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | CL | 175.9° | 180.0° |
| C2 | C3 | C4 | C5 | 3.4° | 0.2° |
| C3 | C2 | C1 | C | 169.3° | 180.0° |
| C3 | C2 | C1 | C13 | 4.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | CL | C5 | 179.3° | 179.8° |
| C3 | C4 | C5 | C13 | 4.1° | 0.2° |
| C3 | C4 | C5 | N1 | 179.4° | 179.9° |
| C4 | C3 | C2 | H6 | 179.2° | 180.0° |
| C2 | C1 | C | N | 6.1° | 0.3° |
| C2 | C1 | C | C13 | 173.4° | 179.7° |
| C2 | C1 | C | O | 171.7° | 179.7° |
| C2 | C1 | C13 | C5 | 3.5° | 0.3° |
| C2 | C1 | C13 | H5 | 176.5° | 179.8° |
| C1 | C2 | C3 | H7 | 179.2° | 180.0° |
| CL | C4 | C5 | C13 | 175.2° | 180.0° |
| CL | C4 | C5 | N1 | 0.1° | 0.3° |
| CL | C4 | C3 | H7 | 4.1° | 0.0° |
| C4 | C5 | C13 | C1 | 0.6° | 0.1° |
| C4 | C5 | C13 | N1 | 175.1° | 179.7° |
| C4 | C5 | N1 | C6 | 171.3° | 145.0° |
| C4 | C5 | C13 | H5 | 179.4° | 180.0° |
| C5 | C4 | C3 | H7 | 176.6° | 179.7° |
| C4 | C5 | N1 | H10 | 8.7° | 35.0° |
| O1 | N | C | H1 | 180.0° | 179.8° |
| O1 | N | C | C1 | 171.8° | 180.0° |
| O1 | N | C | O | 5.9° | 0.0° |
| N | C | C1 | O | 177.8° | 180.0° |
| N | C | C1 | C13 | 179.5° | 180.0° |
| C | N | O1 | H11 | 2.8° | 180.0° |
| C | C1 | C13 | C5 | 170.0° | 180.0° |
| C1 | C | N | H1 | 8.2° | 0.2° |
| C | C1 | C13 | H5 | 10.1° | 0.1° |
| C | C1 | C2 | H6 | 10.8° | 0.0° |
| C13 | C1 | C | O | 1.7° | 0.0° |
| C1 | C13 | C5 | H5 | 180.0° | 179.9° |
| C1 | C13 | C5 | N1 | 175.8° | 179.7° |
| C13 | C1 | C2 | H6 | 175.8° | 179.7° |
| O | C | N | H1 | 174.0° | 179.8° |
| C13 | C5 | N1 | C6 | 13.7° | 34.7° |
| C13 | C5 | N1 | H10 | 166.4° | 145.3° |
| C5 | N1 | C6 | H10 | 180.0° | 180.0° |
| C5 | N1 | C6 | O2 | 28.7° | 4.5° |
| C5 | N1 | C6 | C7 | 154.5° | 175.5° |
| N1 | C5 | C13 | H5 | 4.3° | 0.3° |
| N1 | C6 | O2 | C7 | 176.7° | 180.0° |
| N1 | C6 | C7 | C8 | 32.3° | 180.0° |
| N1 | C6 | C7 | C12 | 155.2° | 0.1° |
| O2 | C6 | C7 | C8 | 150.8° | 0.0° |
| O2 | C6 | C7 | C12 | 21.7° | 180.0° |
| O2 | C6 | N1 | H10 | 151.3° | 175.5° |
| C6 | C7 | C8 | C12 | 172.4° | 179.9° |
| C6 | C7 | C8 | C9 | 170.0° | 179.7° |
| C6 | C7 | C12 | C11 | 171.1° | 179.9° |
| C6 | C7 | C12 | H4 | 8.9° | 0.1° |
| C6 | C7 | C8 | H8 | 9.9° | 0.1° |
| C7 | C6 | N1 | H10 | 25.5° | 4.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C12 | C11 | 1.9° | 0.0° |
| C7 | C8 | C9 | C10 | 1.1° | 0.5° |
| C8 | C7 | C12 | H4 | 178.1° | 180.0° |
| C7 | C8 | C9 | H9 | 178.9° | 179.9° |
| C12 | C7 | C8 | C9 | 2.3° | 0.2° |
| C7 | C12 | C11 | H4 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 0.2° | 0.0° |
| C7 | C12 | C11 | H3 | 179.8° | 180.0° |
| C12 | C7 | C8 | H8 | 177.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.6° | 0.5° |
| C8 | C9 | C10 | H2 | 179.4° | 179.8° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| C12 | C11 | C10 | H2 | 179.0° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C9 | C10 | C11 | H3 | 178.9° | 179.8° |
| C10 | C9 | C8 | H8 | 178.9° | 179.7° |
| C10 | C11 | C12 | H4 | 179.8° | 179.9° |
| C11 | C10 | C9 | H9 | 179.4° | 180.0° |
| H1 | N | O1 | H11 | 177.2° | 0.2° |
| H2 | C10 | C11 | H3 | 1.0° | 0.1° |
| H2 | C10 | C9 | H9 | 0.6° | 0.3° |
| H3 | C11 | C12 | H4 | 0.2° | 0.0° |
| H6 | C2 | C3 | H7 | 0.8° | 0.0° |
| H8 | C8 | C9 | H9 | 1.1° | 0.2° |
