V03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | O1 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | N | sing | 1.47Å | 1.50Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| 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) |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.4° |
| O | C | H16 | 109.5° | 109.4° |
| O | C1 | C2 | 128.4° | 120.1° |
| O | C1 | C6 | 111.8° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C1 | C2 | H10 | 120.2° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H9 | 119.4° | 120.0° |
| C3 | C2 | H10 | 120.2° | 120.0° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | H8 | 120.1° | 120.1° |
| C3 | C4 | C5 | 118.2° | 120.1° |
| C3 | C4 | C7 | 121.6° | 119.9° |
| C4 | C3 | H9 | 119.4° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.1° |
| C6 | C5 | H7 | 119.3° | 120.0° |
| C5 | C6 | H8 | 120.1° | 120.0° |
| C5 | C4 | C7 | 120.1° | 120.0° |
| C4 | C5 | H7 | 119.4° | 119.9° |
| C4 | C7 | C8 | 114.1° | 109.5° |
| C4 | C7 | N | 111.2° | 109.5° |
| C4 | C7 | H1 | 106.7° | 109.5° |
| C8 | C9 | O1 | 112.2° | 109.5° |
| C9 | C8 | C7 | 115.0° | 109.5° |
| C9 | C8 | H2 | 108.1° | 109.5° |
| C9 | C8 | H3 | 108.1° | 109.5° |
| C8 | C9 | H4 | 108.8° | 109.5° |
| C8 | C9 | H5 | 108.8° | 109.5° |
| O1 | C9 | H4 | 108.8° | 109.5° |
| O1 | C9 | H5 | 108.7° | 109.5° |
| C9 | O1 | H6 | 109.5° | 114.0° |
| C8 | C7 | N | 111.0° | 109.5° |
| C8 | C7 | H1 | 106.5° | 109.4° |
| C7 | C8 | H2 | 108.1° | 109.5° |
| C7 | C8 | H3 | 108.1° | 109.5° |
| N | C7 | H1 | 106.8° | 109.5° |
| C7 | N | H11 | 109.5° | 111.0° |
| C7 | N | H12 | 109.5° | 111.0° |
| H2 | C8 | H3 | 109.5° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 111.0° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 0.3° | 0.3° |
| C | O | C1 | C6 | 178.8° | 180.0° |
| O | C | H14 | H15 | 120.0° | 120.0° |
| O | C | H14 | H16 | 120.0° | 120.0° |
| O | C | H15 | H16 | 120.0° | 119.9° |
| O | C1 | C2 | C6 | 178.4° | 179.7° |
| O | C1 | C2 | C3 | 175.3° | 179.7° |
| O | C1 | C6 | C5 | 176.9° | 179.7° |
| O | C1 | C6 | H8 | 3.2° | 0.3° |
| O | C1 | C2 | H10 | 4.7° | 0.3° |
| C1 | O | C | H14 | 180.0° | 180.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | H8 | 178.2° | 180.0° |
| C1 | C2 | C3 | H9 | 178.7° | 180.0° |
| C3 | C2 | C1 | C6 | 3.0° | 0.0° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.0° |
| C2 | C3 | C4 | C7 | 174.8° | 180.0° |
| C1 | C6 | C5 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | H7 | 178.7° | 180.0° |
| C6 | C1 | C2 | H10 | 177.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.0° | 0.0° |
| C3 | C4 | C5 | C7 | 176.6° | 180.0° |
| C3 | C4 | C7 | C8 | 0.8° | 80.0° |
| C3 | C4 | C7 | N | 127.3° | 40.0° |
| C3 | C4 | C7 | H1 | 116.5° | 160.1° |
| C3 | C4 | C5 | H7 | 177.0° | 180.0° |
| C4 | C3 | C2 | H10 | 178.7° | 180.0° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 173.5° | 180.0° |
| C5 | C4 | C7 | C8 | 175.7° | 100.0° |
| C5 | C4 | C7 | N | 49.1° | 140.0° |
| C5 | C4 | C7 | H1 | 67.0° | 20.0° |
| C4 | C5 | C6 | H8 | 178.7° | 180.0° |
| C5 | C4 | C3 | H9 | 178.3° | 180.0° |
| C4 | C7 | C8 | C9 | 149.3° | 175.0° |
| C4 | C7 | C8 | N | 126.6° | 120.0° |
| C4 | C7 | C8 | H1 | 117.4° | 120.0° |
| C4 | C7 | N | H1 | 116.0° | 120.0° |
| C4 | C7 | C8 | H2 | 28.5° | 65.0° |
| C4 | C7 | C8 | H3 | 89.9° | 54.9° |
| C7 | C4 | C5 | H7 | 6.5° | 0.0° |
| C7 | C4 | C3 | H9 | 5.2° | 0.0° |
| C4 | C7 | N | H11 | 180.0° | 60.0° |
| C4 | C7 | N | H12 | 60.0° | 176.0° |
| C8 | C9 | O1 | H4 | 120.4° | 120.0° |
| C8 | C9 | O1 | H5 | 120.4° | 120.0° |
| C9 | C8 | C7 | H2 | 120.8° | 120.0° |
| C9 | C8 | C7 | H3 | 120.8° | 120.1° |
| C9 | C8 | C7 | N | 84.1° | 65.0° |
| C9 | C8 | C7 | H1 | 31.9° | 55.0° |
| C9 | C8 | H2 | H3 | 117.5° | 120.0° |
| C8 | C9 | H4 | H5 | 118.8° | 120.0° |
| C8 | C9 | O1 | H6 | 180.0° | 180.0° |
| O1 | C9 | C8 | C7 | 86.8° | 180.0° |
| O1 | C9 | C8 | H2 | 152.5° | 60.0° |
| O1 | C9 | C8 | H3 | 34.1° | 60.0° |
| O1 | C9 | H4 | H5 | 118.7° | 120.0° |
| C8 | C7 | N | H1 | 115.8° | 119.9° |
| C7 | C8 | H2 | H3 | 117.5° | 119.9° |
| C7 | C8 | C9 | H4 | 152.9° | 60.0° |
| C7 | C8 | C9 | H5 | 33.6° | 59.9° |
| C8 | C7 | N | H11 | 51.8° | 60.0° |
| C8 | C7 | N | H12 | 171.8° | 63.9° |
| N | C7 | C8 | H2 | 155.1° | 55.0° |
| N | C7 | C8 | H3 | 36.8° | 174.9° |
| C7 | N | H11 | H12 | 120.0° | 124.0° |
| H1 | C7 | C8 | H2 | 88.9° | 175.0° |
| H1 | C7 | C8 | H3 | 152.7° | 65.1° |
| H1 | C7 | N | H11 | 64.0° | 180.0° |
| H1 | C7 | N | H12 | 56.0° | 56.0° |
| H2 | C8 | C9 | H4 | 32.1° | 180.0° |
| H2 | C8 | C9 | H5 | 87.1° | 60.1° |
| H3 | C8 | C9 | H4 | 86.3° | 60.0° |
| H3 | C8 | C9 | H5 | 154.4° | 180.0° |
| H4 | C9 | O1 | H6 | 59.6° | 60.0° |
| H5 | C9 | O1 | H6 | 59.6° | 60.0° |
| H7 | C5 | C6 | H8 | 1.3° | 0.0° |
| H9 | C3 | C2 | H10 | 1.3° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
