VOE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | C6 | 119.7° | 120.0° |
| C8 | C7 | H1 | 120.1° | 120.0° |
| C7 | C8 | H2 | 119.9° | 120.0° |
| C8 | C9 | C4 | 120.7° | 120.0° |
| C9 | C8 | H2 | 119.9° | 120.0° |
| C8 | C9 | H3 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H1 | 120.1° | 120.0° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C9 | C4 | C5 | 118.4° | 120.0° |
| C9 | C4 | C2 | 121.3° | 120.0° |
| C4 | C9 | H3 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C6 | C5 | H6 | 119.6° | 119.9° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C5 | C4 | C2 | 120.1° | 120.0° |
| C4 | C5 | H6 | 119.6° | 120.1° |
| C4 | C2 | C1 | 105.7° | 109.5° |
| C4 | C2 | C3 | 112.1° | 109.5° |
| C4 | C2 | H10 | 110.8° | 109.5° |
| C | C1 | C2 | 114.7° | 109.5° |
| C | C1 | H4 | 108.2° | 109.5° |
| C | C1 | H5 | 108.1° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C2 | C3 | 106.9° | 109.5° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| C2 | C1 | H5 | 108.1° | 109.5° |
| C1 | C2 | H10 | 110.6° | 109.5° |
| C2 | C3 | N | 106.5° | 109.5° |
| C2 | C3 | H8 | 110.2° | 109.5° |
| C2 | C3 | H9 | 110.2° | 109.5° |
| C3 | C2 | H10 | 110.6° | 109.4° |
| N | C3 | H8 | 110.2° | 109.5° |
| N | C3 | H9 | 110.2° | 109.4° |
| C3 | N | H11 | 109.5° | 111.0° |
| C3 | N | H12 | 109.5° | 111.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H11 | N | H12 | 109.4° | 111.0° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 0.3° | 0.1° |
| C8 | C7 | C6 | C5 | 0.7° | 0.3° |
| C7 | C8 | C9 | H3 | 179.7° | 179.9° |
| C8 | C7 | C6 | H7 | 179.3° | 179.7° |
| C9 | C8 | C7 | C6 | 1.1° | 0.1° |
| C8 | C9 | C4 | H3 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.9° | 0.3° |
| C8 | C9 | C4 | C2 | 174.3° | 180.0° |
| C9 | C8 | C7 | H1 | 178.9° | 179.7° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.6° |
| C6 | C7 | C8 | H2 | 178.9° | 180.0° |
| C7 | C6 | C5 | H6 | 179.5° | 180.0° |
| C9 | C4 | C5 | C6 | 1.3° | 0.6° |
| C9 | C4 | C5 | C2 | 175.3° | 179.6° |
| C9 | C4 | C2 | C1 | 151.5° | 120.0° |
| C9 | C4 | C2 | C3 | 92.4° | 120.0° |
| C4 | C9 | C8 | H2 | 179.7° | 180.0° |
| C9 | C4 | C5 | H6 | 178.7° | 180.0° |
| C9 | C4 | C2 | H10 | 31.7° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.4° |
| C6 | C5 | C4 | C2 | 174.0° | 179.7° |
| C5 | C6 | C7 | H1 | 179.3° | 180.0° |
| C5 | C4 | C2 | C1 | 23.6° | 60.3° |
| C5 | C4 | C2 | C3 | 92.5° | 59.7° |
| C5 | C4 | C9 | H3 | 179.1° | 179.6° |
| C4 | C5 | C6 | H7 | 179.5° | 179.4° |
| C5 | C4 | C2 | H10 | 143.4° | 179.6° |
| C4 | C2 | C1 | C | 64.4° | 175.0° |
| C4 | C2 | C1 | C3 | 119.6° | 120.0° |
| C4 | C2 | C1 | H10 | 119.9° | 120.1° |
| C4 | C2 | C3 | H10 | 124.2° | 120.0° |
| C4 | C2 | C3 | N | 162.0° | 65.0° |
| C2 | C4 | C9 | H3 | 5.7° | 0.0° |
| C4 | C2 | C1 | H4 | 174.8° | 55.0° |
| C4 | C2 | C1 | H5 | 56.4° | 65.0° |
| C2 | C4 | C5 | H6 | 6.0° | 0.4° |
| C4 | C2 | C3 | H8 | 42.5° | 175.0° |
| C4 | C2 | C3 | H9 | 78.5° | 55.0° |
| C | C1 | C2 | H4 | 120.8° | 120.0° |
| C | C1 | C2 | H5 | 120.8° | 120.0° |
| C | C1 | C2 | C3 | 176.0° | 65.0° |
| C | C1 | H4 | H5 | 117.6° | 120.0° |
| C | C1 | C2 | H10 | 55.6° | 55.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 120.4° | 120.0° |
| C1 | C2 | C3 | N | 46.6° | 175.0° |
| C2 | C1 | H4 | H5 | 117.6° | 120.0° |
| C1 | C2 | C3 | H8 | 72.9° | 55.0° |
| C1 | C2 | C3 | H9 | 166.1° | 65.0° |
| C2 | C1 | C | H14 | 180.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| C2 | C3 | N | H8 | 119.5° | 120.0° |
| C2 | C3 | N | H9 | 119.5° | 120.0° |
| C3 | C2 | C1 | H4 | 55.2° | 175.0° |
| C3 | C2 | C1 | H5 | 63.2° | 55.0° |
| C2 | C3 | H8 | H9 | 121.4° | 120.0° |
| C2 | C3 | N | H11 | 180.0° | 56.1° |
| C2 | C3 | N | H12 | 60.0° | 180.0° |
| N | C3 | H8 | H9 | 121.4° | 120.0° |
| N | C3 | C2 | H10 | 73.8° | 55.0° |
| C3 | N | H11 | H12 | 120.0° | 124.0° |
| H1 | C7 | C8 | H2 | 1.1° | 0.3° |
| H1 | C7 | C6 | H7 | 0.8° | 0.0° |
| H2 | C8 | C9 | H3 | 0.3° | 0.0° |
| H4 | C1 | C2 | H10 | 65.2° | 65.1° |
| H4 | C1 | C | H14 | 59.2° | 180.0° |
| H4 | C1 | C | H15 | 60.8° | 60.0° |
| H4 | C1 | C | H16 | 179.2° | 60.0° |
| H5 | C1 | C2 | H10 | 176.3° | 174.9° |
| H5 | C1 | C | H14 | 59.3° | 60.0° |
| H5 | C1 | C | H15 | 179.2° | 180.0° |
| H5 | C1 | C | H16 | 60.8° | 60.0° |
| H6 | C5 | C6 | H7 | 0.5° | 0.0° |
| H8 | C3 | C2 | H10 | 166.7° | 65.0° |
| H8 | C3 | N | H11 | 60.5° | 64.0° |
| H8 | C3 | N | H12 | 179.5° | 59.9° |
| H9 | C3 | C2 | H10 | 45.7° | 175.0° |
| H9 | C3 | N | H11 | 60.5° | 176.0° |
| H9 | C3 | N | H12 | 59.5° | 60.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
