VEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O1 | sing | 1.45Å | 1.40Å | |
| O1 | C2 | sing | 1.34Å | 1.36Å | |
| C2 | O | doub | 1.21Å | 1.21Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| C | N | sing | 1.46Å | 1.47Å | |
| N | C4 | sing | 1.35Å | 1.42Å | |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | O2 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O1 | C2 | 119.1° | 117.0° |
| O1 | C3 | H6 | 109.5° | 109.5° |
| O1 | C3 | H7 | 109.5° | 109.5° |
| O1 | C3 | H8 | 109.5° | 109.5° |
| O1 | C2 | O | 112.7° | 120.0° |
| O1 | C2 | C1 | 122.8° | 120.0° |
| O | C2 | C1 | 124.5° | 120.0° |
| C2 | C1 | N | 115.3° | 109.5° |
| C2 | C1 | H3 | 108.0° | 109.5° |
| C2 | C1 | H4 | 108.0° | 109.5° |
| C1 | N | C | 115.6° | 120.0° |
| C1 | N | C4 | 116.8° | 120.0° |
| N | C1 | H3 | 108.0° | 109.5° |
| N | C1 | H4 | 108.0° | 109.5° |
| C | N | C4 | 117.9° | 120.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.5° |
| N | C4 | C5 | 118.3° | 120.0° |
| N | C4 | O2 | 120.4° | 120.0° |
| C5 | C4 | O2 | 121.3° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C4 | C5 | C10 | 119.5° | 120.1° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C5 | C10 | 120.0° | 119.8° |
| C5 | C6 | H5 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C6 | C7 | H1 | 119.6° | 119.9° |
| C7 | C6 | H5 | 119.8° | 120.0° |
| C5 | C10 | C9 | 117.9° | 119.8° |
| C5 | C10 | H13 | 121.0° | 120.1° |
| C7 | C8 | C9 | 118.6° | 120.3° |
| C8 | C7 | H1 | 119.6° | 119.9° |
| C7 | C8 | H2 | 120.7° | 119.8° |
| C10 | C9 | C8 | 122.2° | 120.0° |
| C10 | C9 | O3 | 123.1° | 120.0° |
| C9 | C10 | H13 | 121.1° | 120.1° |
| C8 | C9 | O3 | 114.7° | 120.0° |
| C9 | C8 | H2 | 120.7° | 119.9° |
| C9 | O3 | H9 | 109.5° | 114.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | O1 | C2 | O | 178.2° | 0.0° |
| C3 | O1 | C2 | C1 | 0.5° | 180.0° |
| O1 | C3 | H6 | H7 | 120.0° | 120.0° |
| O1 | C3 | H6 | H8 | 120.0° | 120.0° |
| O1 | C3 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | O | C1 | 178.6° | 180.0° |
| O1 | C2 | C1 | N | 65.4° | 180.0° |
| O1 | C2 | C1 | H3 | 173.7° | 60.0° |
| O1 | C2 | C1 | H4 | 55.4° | 60.0° |
| C2 | O1 | C3 | H6 | 180.0° | 180.0° |
| C2 | O1 | C3 | H7 | 60.0° | 60.0° |
| C2 | O1 | C3 | H8 | 60.0° | 60.0° |
| O | C2 | C1 | N | 116.1° | 0.0° |
| O | C2 | C1 | H3 | 4.8° | 120.0° |
| O | C2 | C1 | H4 | 123.1° | 120.0° |
| C2 | C1 | N | H3 | 120.9° | 120.0° |
| C2 | C1 | N | H4 | 120.8° | 120.0° |
| C2 | C1 | N | C | 93.0° | 90.0° |
| C2 | C1 | N | C4 | 121.5° | 90.0° |
| C2 | C1 | H3 | H4 | 117.3° | 120.0° |
| C1 | N | C | C4 | 145.1° | 180.0° |
| C1 | N | C4 | C5 | 96.1° | 174.5° |
| C1 | N | C4 | O2 | 83.8° | 5.4° |
| N | C1 | H3 | H4 | 117.3° | 120.0° |
| C1 | N | C | H10 | 180.0° | 90.0° |
| C1 | N | C | H11 | 60.0° | 150.1° |
| C1 | N | C | H12 | 60.0° | 30.0° |
| C | N | C4 | C5 | 48.5° | 5.5° |
| C | N | C4 | O2 | 131.5° | 174.5° |
| C | N | C1 | H3 | 146.1° | 150.0° |
| C | N | C1 | H4 | 27.8° | 30.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C4 | C5 | O2 | 180.0° | 180.0° |
| N | C4 | C5 | C6 | 58.8° | 149.4° |
| N | C4 | C5 | C10 | 123.6° | 31.5° |
| C4 | N | C1 | H3 | 0.6° | 30.0° |
| C4 | N | C1 | H4 | 117.7° | 150.0° |
| C4 | N | C | H10 | 34.9° | 90.0° |
| C4 | N | C | H11 | 85.1° | 29.9° |
| C4 | N | C | H12 | 154.9° | 150.0° |
| C4 | C5 | C6 | C10 | 177.6° | 179.2° |
| C4 | C5 | C6 | C7 | 176.8° | 179.7° |
| C4 | C5 | C10 | C9 | 177.1° | 180.0° |
| C4 | C5 | C6 | H5 | 3.2° | 0.8° |
| C4 | C5 | C10 | H13 | 2.9° | 0.8° |
| O2 | C4 | C5 | C6 | 121.2° | 30.7° |
| O2 | C4 | C5 | C10 | 56.3° | 148.5° |
| C5 | C6 | C7 | H5 | 180.0° | 179.5° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.9° |
| C5 | C6 | C7 | H1 | 179.2° | 179.7° |
| C6 | C5 | C10 | H13 | 179.6° | 180.0° |
| C7 | C6 | C5 | C10 | 0.7° | 0.6° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.5° | 0.2° |
| C6 | C7 | C8 | H2 | 179.5° | 179.7° |
| C5 | C10 | C9 | H13 | 180.0° | 179.1° |
| C5 | C10 | C9 | C8 | 0.2° | 0.6° |
| C5 | C10 | C9 | O3 | 179.3° | 179.4° |
| C10 | C5 | C6 | H5 | 179.3° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | O3 | 179.3° | 180.0° |
| C8 | C7 | C6 | H5 | 179.2° | 179.5° |
| C10 | C9 | C8 | O3 | 179.5° | 179.9° |
| C10 | C9 | C8 | H2 | 179.8° | 180.0° |
| C10 | C9 | O3 | H9 | 180.0° | 90.0° |
| C9 | C8 | C7 | H1 | 179.5° | 180.0° |
| C8 | C9 | O3 | H9 | 0.5° | 90.1° |
| C8 | C9 | C10 | H13 | 179.8° | 179.7° |
| O3 | C9 | C8 | H2 | 0.7° | 0.0° |
| O3 | C9 | C10 | H13 | 0.7° | 0.3° |
| H1 | C7 | C8 | H2 | 0.5° | 0.1° |
| H1 | C7 | C6 | H5 | 0.8° | 0.3° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
