VZC
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 | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C | N | sing | 1.46Å | 1.44Å | |
| C1 | N | sing | 1.40Å | 1.43Å | |
| C1 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.35Å | 1.41Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | N1 | trip | 1.14Å | 1.15Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| 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) |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C3 | C2 | C1 | 120.1° | 119.9° |
| C2 | C3 | H6 | 120.0° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.2° |
| C3 | C4 | H5 | 120.1° | 119.9° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| C2 | C1 | N | 116.7° | 120.1° |
| C2 | C1 | C6 | 120.0° | 119.8° |
| C1 | C2 | H7 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| C5 | C4 | H5 | 120.1° | 119.9° |
| C | N | C1 | 113.8° | 120.0° |
| C | N | C7 | 118.1° | 120.1° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| N | C1 | C6 | 123.3° | 120.1° |
| C1 | N | C7 | 128.0° | 120.0° |
| C1 | C6 | C5 | 119.2° | 119.9° |
| C1 | C6 | H4 | 120.4° | 120.0° |
| C6 | C5 | H3 | 119.5° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.1° |
| N | C7 | O | 119.3° | 120.0° |
| N | C7 | C8 | 120.2° | 120.0° |
| O | C7 | C8 | 120.4° | 120.0° |
| C7 | C8 | C9 | 108.7° | 109.5° |
| C7 | C8 | H1 | 109.7° | 109.5° |
| C7 | C8 | H2 | 109.7° | 109.5° |
| C8 | C9 | N1 | 177.7° | 180.0° |
| C9 | C8 | H1 | 109.7° | 109.5° |
| C9 | C8 | H2 | 109.7° | 109.4° |
| H1 | C8 | H2 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C3 | C2 | C1 | N | 176.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.3° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H3 | 179.5° | 179.8° |
| C4 | C3 | C2 | H7 | 178.9° | 180.0° |
| C2 | C1 | N | C | 3.1° | 112.0° |
| C2 | C1 | N | C6 | 177.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.0° | 0.2° |
| C2 | C1 | N | C7 | 173.6° | 68.0° |
| C2 | C1 | C6 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | H6 | 178.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 179.7° |
| C | N | C1 | C7 | 176.7° | 180.0° |
| C | N | C1 | C6 | 179.3° | 67.7° |
| C | N | C7 | O | 4.7° | 175.2° |
| C | N | C7 | C8 | 179.2° | 4.5° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N | C1 | C6 | C5 | 177.5° | 180.0° |
| C1 | N | C7 | O | 171.9° | 4.8° |
| C1 | N | C7 | C8 | 4.3° | 175.5° |
| N | C1 | C6 | H4 | 2.5° | 0.0° |
| N | C1 | C2 | H7 | 3.2° | 0.0° |
| C1 | N | C | H8 | 180.0° | 90.0° |
| C1 | N | C | H9 | 60.0° | 150.0° |
| C1 | N | C | H10 | 60.0° | 30.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | N | C7 | 4.0° | 112.3° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C1 | C2 | H7 | 179.1° | 179.8° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| N | C7 | O | C8 | 176.2° | 179.7° |
| N | C7 | C8 | C9 | 174.8° | 179.7° |
| N | C7 | C8 | H1 | 54.9° | 60.3° |
| N | C7 | C8 | H2 | 65.3° | 59.7° |
| C7 | N | C | H8 | 3.0° | 90.0° |
| C7 | N | C | H9 | 117.0° | 30.0° |
| C7 | N | C | H10 | 123.0° | 150.0° |
| O | C7 | C8 | C9 | 9.1° | 0.0° |
| O | C7 | C8 | H1 | 129.0° | 120.0° |
| O | C7 | C8 | H2 | 110.9° | 120.0° |
| C7 | C8 | C9 | H1 | 119.9° | 120.0° |
| C7 | C8 | C9 | H2 | 119.9° | 120.0° |
| C7 | C8 | C9 | N1 | 15.4° | 73.1° |
| C7 | C8 | H1 | H2 | 120.3° | 120.0° |
| C9 | C8 | H1 | H2 | 120.3° | 119.9° |
| N1 | C9 | C8 | H1 | 104.5° | 47.0° |
| N1 | C9 | C8 | H2 | 135.3° | 166.9° |
| H3 | C5 | C6 | H4 | 0.7° | 0.0° |
| H3 | C5 | C4 | H5 | 0.5° | 0.0° |
| H5 | C4 | C3 | H6 | 0.4° | 0.0° |
| H6 | C3 | C2 | H7 | 1.1° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
