4AV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O | N1 | sing | 1.22Å | 1.22Å | |
| C4 | N1 | sing | 1.48Å | 1.46Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 111.9° | 109.5° |
| C1 | N | C | 112.9° | 111.0° |
| N | C1 | H4 | 108.8° | 109.5° |
| N | C1 | H5 | 108.9° | 109.5° |
| C1 | N | H6 | 108.6° | 111.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C1 | C2 | C7 | 122.7° | 120.0° |
| C2 | C1 | H4 | 108.9° | 109.4° |
| C2 | C1 | H5 | 108.9° | 109.4° |
| C | N | H6 | 108.6° | 111.0° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| C3 | C2 | C7 | 117.5° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C2 | C7 | CL | 119.6° | 120.0° |
| C2 | C7 | C6 | 122.1° | 119.9° |
| CL | C7 | C6 | 118.2° | 120.0° |
| C3 | C4 | N1 | 118.6° | 120.0° |
| C3 | C4 | C5 | 122.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.0° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| O | N1 | C4 | 118.2° | 120.0° |
| O | N1 | O1 | 123.6° | 120.0° |
| N1 | C4 | C5 | 118.9° | 120.0° |
| C4 | N1 | O1 | 118.2° | 120.0° |
| C4 | C5 | C6 | 118.3° | 120.0° |
| C4 | C5 | H1 | 120.8° | 120.0° |
| C6 | C5 | H1 | 120.9° | 120.0° |
| C5 | C6 | H2 | 120.0° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | H4 | 120.3° | 120.1° |
| N | C1 | C2 | H5 | 120.4° | 120.0° |
| C1 | N | C | H6 | 120.5° | 124.0° |
| N | C1 | C2 | C3 | 61.5° | 105.0° |
| N | C1 | C2 | C7 | 122.6° | 74.5° |
| N | C1 | H4 | H5 | 118.9° | 120.0° |
| C1 | N | C | H8 | 180.0° | 59.9° |
| C1 | N | C | H9 | 60.0° | 60.0° |
| C1 | N | C | H10 | 60.0° | 180.0° |
| C2 | C1 | N | C | 64.4° | 180.0° |
| C1 | C2 | C3 | C7 | 176.1° | 179.5° |
| C1 | C2 | C7 | CL | 2.2° | 0.2° |
| C1 | C2 | C3 | C4 | 173.5° | 180.0° |
| C1 | C2 | C7 | C6 | 175.4° | 179.7° |
| C1 | C2 | C3 | H3 | 6.4° | 0.2° |
| C2 | C1 | H4 | H5 | 118.9° | 119.9° |
| C2 | C1 | N | H6 | 56.1° | 56.0° |
| C | N | C1 | H4 | 56.0° | 60.0° |
| C | N | C1 | H5 | 175.3° | 60.1° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C3 | C2 | C7 | CL | 178.1° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | C7 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | N1 | 176.2° | 179.7° |
| C2 | C3 | C4 | C5 | 2.8° | 0.5° |
| C3 | C2 | C1 | H4 | 178.1° | 134.9° |
| C3 | C2 | C1 | H5 | 58.8° | 15.0° |
| C2 | C7 | CL | C6 | 177.7° | 179.9° |
| C7 | C2 | C3 | C4 | 2.5° | 0.5° |
| C2 | C7 | C6 | C5 | 1.4° | 0.1° |
| C2 | C7 | C6 | H2 | 178.6° | 179.9° |
| C7 | C2 | C3 | H3 | 177.5° | 179.7° |
| C7 | C2 | C1 | H4 | 2.3° | 45.6° |
| C7 | C2 | C1 | H5 | 117.0° | 165.5° |
| CL | C7 | C6 | C5 | 176.3° | 180.0° |
| CL | C7 | C6 | H2 | 3.7° | 0.0° |
| C3 | C4 | N1 | O | 2.4° | 0.3° |
| C3 | C4 | N1 | C5 | 179.0° | 179.8° |
| C3 | C4 | N1 | O1 | 175.3° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | H1 | 179.1° | 179.7° |
| C7 | C6 | C5 | C4 | 1.1° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 178.9° | 180.0° |
| O | N1 | C4 | O1 | 177.7° | 180.0° |
| O | N1 | C4 | C5 | 178.5° | 180.0° |
| N1 | C4 | C5 | C6 | 178.1° | 180.0° |
| N1 | C4 | C5 | H1 | 1.9° | 0.1° |
| N1 | C4 | C3 | H3 | 3.8° | 0.0° |
| C5 | C4 | N1 | O1 | 3.8° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 177.2° | 179.7° |
| H1 | C5 | C6 | H2 | 1.1° | 0.0° |
| H4 | C1 | N | H6 | 176.5° | 176.0° |
| H5 | C1 | N | H6 | 64.2° | 63.9° |
| H6 | N | C | H8 | 59.4° | 176.1° |
| H6 | N | C | H9 | 179.5° | 64.0° |
| H6 | N | C | H10 | 60.5° | 56.0° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
