54V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.45Å | 1.44Å | |
| O1 | C12 | sing | 1.35Å | 1.32Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C9 | sing | 1.48Å | 1.49Å | |
| C12 | O | doub | 1.22Å | 1.20Å | |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C4 | N | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O1 | C12 | 115.9° | 117.0° |
| O1 | C13 | H9 | 109.5° | 109.5° |
| O1 | C13 | H10 | 109.5° | 109.4° |
| O1 | C13 | H11 | 109.5° | 109.5° |
| O1 | C12 | C9 | 112.0° | 120.0° |
| O1 | C12 | O | 123.4° | 120.0° |
| C11 | C10 | C9 | 120.4° | 119.8° |
| C10 | C11 | C6 | 120.9° | 120.1° |
| C11 | C10 | H8 | 119.8° | 120.0° |
| C10 | C11 | H12 | 119.6° | 120.0° |
| C10 | C9 | C12 | 119.6° | 120.1° |
| C10 | C9 | C8 | 119.1° | 119.7° |
| C9 | C10 | H8 | 119.8° | 120.1° |
| C11 | C6 | C5 | 120.5° | 119.8° |
| C11 | C6 | C7 | 118.5° | 120.3° |
| C6 | C11 | H12 | 119.5° | 119.9° |
| C9 | C12 | O | 124.5° | 120.0° |
| C12 | C9 | C8 | 121.3° | 120.1° |
| C9 | C8 | C7 | 120.4° | 119.8° |
| C9 | C8 | H7 | 119.8° | 120.1° |
| C5 | C6 | C7 | 120.9° | 119.8° |
| C6 | C5 | N1 | 113.2° | 109.5° |
| C6 | C5 | H4 | 108.5° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.4° |
| C6 | C7 | C8 | 120.7° | 120.2° |
| C6 | C7 | H6 | 119.7° | 119.9° |
| C5 | N1 | C2 | 111.7° | 111.0° |
| C5 | N1 | C3 | 112.0° | 111.0° |
| N1 | C5 | H4 | 108.5° | 109.5° |
| N1 | C5 | H5 | 108.5° | 109.4° |
| C8 | C7 | H6 | 119.7° | 119.9° |
| C7 | C8 | H7 | 119.8° | 120.1° |
| C2 | N1 | C3 | 109.0° | 110.8° |
| N1 | C2 | C1 | 110.5° | 109.4° |
| N1 | C2 | H13 | 109.2° | 109.5° |
| N1 | C2 | H14 | 109.2° | 109.5° |
| N1 | C3 | C4 | 110.6° | 109.4° |
| N1 | C3 | H17 | 109.2° | 109.5° |
| N1 | C3 | H18 | 109.2° | 109.4° |
| C2 | C1 | N | 110.8° | 109.3° |
| C1 | C2 | H13 | 109.2° | 109.5° |
| C1 | C2 | H14 | 109.2° | 109.4° |
| C2 | C1 | H15 | 109.2° | 109.4° |
| C2 | C1 | H16 | 109.1° | 109.5° |
| C3 | C4 | N | 110.7° | 109.4° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C4 | C3 | H17 | 109.2° | 109.5° |
| C4 | C3 | H18 | 109.2° | 109.5° |
| C1 | N | C4 | 109.2° | 110.9° |
| C1 | N | C | 110.6° | 111.0° |
| N | C1 | H15 | 109.1° | 109.4° |
| N | C1 | H16 | 109.1° | 109.5° |
| C4 | N | C | 110.5° | 111.0° |
| N | C4 | H2 | 109.2° | 109.5° |
| N | C4 | H3 | 109.1° | 109.4° |
| N | C | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.4° |
| N | C | H22 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 109.5° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O1 | C12 | C9 | 174.9° | 180.0° |
| C13 | O1 | C12 | O | 2.3° | 0.0° |
| O1 | C13 | H9 | H10 | 120.0° | 119.9° |
| O1 | C13 | H9 | H11 | 120.0° | 120.0° |
| O1 | C13 | H10 | H11 | 120.0° | 120.0° |
| O1 | C12 | C9 | C10 | 4.8° | 180.0° |
| O1 | C12 | C9 | O | 177.1° | 180.0° |
| O1 | C12 | C9 | C8 | 173.4° | 0.3° |
| C12 | O1 | C13 | H9 | 180.0° | 59.9° |
| C12 | O1 | C13 | H10 | 60.0° | 60.0° |
| C12 | O1 | C13 | H11 | 60.0° | 180.0° |
| C11 | C10 | C9 | H8 | 180.0° | 179.5° |
| C10 | C11 | C6 | H12 | 180.0° | 179.6° |
| C11 | C10 | C9 | C12 | 179.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.7° | 0.2° |
| C10 | C11 | C6 | C5 | 179.3° | 179.7° |
| C10 | C11 | C6 | C7 | 0.0° | 0.4° |
| C9 | C10 | C11 | C6 | 0.3° | 0.4° |
| C10 | C9 | C12 | C8 | 178.2° | 179.7° |
| C10 | C9 | C12 | O | 178.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H7 | 179.2° | 180.0° |
| C9 | C10 | C11 | H12 | 179.7° | 180.0° |
| C11 | C6 | C5 | C7 | 179.2° | 179.8° |
| C11 | C6 | C5 | N1 | 113.5° | 90.2° |
| C11 | C6 | C7 | C8 | 0.0° | 0.2° |
| C11 | C6 | C5 | H4 | 126.0° | 149.7° |
| C11 | C6 | C5 | H5 | 7.1° | 29.8° |
| C11 | C6 | C7 | H6 | 179.9° | 179.7° |
| C6 | C11 | C10 | H8 | 179.7° | 180.0° |
| C12 | C9 | C8 | C7 | 179.0° | 179.7° |
| C12 | C9 | C8 | H7 | 1.0° | 0.3° |
| C12 | C9 | C10 | H8 | 1.0° | 0.5° |
| O | C12 | C9 | C8 | 3.8° | 179.7° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | H6 | 179.5° | 179.9° |
| C8 | C9 | C10 | H8 | 179.3° | 179.8° |
| C6 | C5 | N1 | H4 | 120.5° | 120.1° |
| C6 | C5 | N1 | H5 | 120.6° | 120.0° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C6 | C5 | N1 | C2 | 161.7° | 170.0° |
| C6 | C5 | N1 | C3 | 39.2° | 66.3° |
| C6 | C5 | H4 | H5 | 118.3° | 119.9° |
| C5 | C6 | C7 | H6 | 0.8° | 0.1° |
| C5 | C6 | C11 | H12 | 0.7° | 0.1° |
| C7 | C6 | C5 | N1 | 65.7° | 90.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 54.8° | 30.1° |
| C7 | C6 | C5 | H5 | 173.7° | 150.1° |
| C6 | C7 | C8 | H7 | 179.5° | 180.0° |
| C7 | C6 | C11 | H12 | 180.0° | 180.0° |
| C5 | N1 | C2 | C3 | 124.2° | 123.8° |
| C5 | N1 | C2 | C1 | 177.6° | 176.8° |
| C5 | N1 | C3 | C4 | 177.5° | 176.8° |
| N1 | C5 | H4 | H5 | 118.3° | 120.0° |
| C5 | N1 | C2 | H13 | 57.5° | 56.9° |
| C5 | N1 | C2 | H14 | 62.2° | 63.2° |
| C5 | N1 | C3 | H17 | 62.3° | 63.2° |
| C5 | N1 | C3 | H18 | 57.4° | 56.8° |
| N1 | C2 | C1 | H13 | 120.2° | 120.0° |
| N1 | C2 | C1 | H14 | 120.1° | 120.0° |
| C2 | N1 | C3 | C4 | 58.4° | 59.3° |
| N1 | C2 | C1 | N | 58.8° | 58.4° |
| C2 | N1 | C5 | H4 | 77.8° | 69.9° |
| C2 | N1 | C5 | H5 | 41.1° | 50.0° |
| N1 | C2 | H13 | H14 | 119.5° | 120.1° |
| N1 | C2 | C1 | H15 | 61.4° | 61.5° |
| N1 | C2 | C1 | H16 | 179.0° | 178.4° |
| C2 | N1 | C3 | H17 | 61.7° | 60.7° |
| C2 | N1 | C3 | H18 | 178.6° | 179.3° |
| C3 | N1 | C2 | C1 | 58.1° | 59.3° |
| N1 | C3 | C4 | H17 | 120.2° | 120.0° |
| N1 | C3 | C4 | H18 | 120.1° | 119.9° |
| N1 | C3 | C4 | N | 59.2° | 58.4° |
| N1 | C3 | C4 | H2 | 179.4° | 178.4° |
| N1 | C3 | C4 | H3 | 61.0° | 61.5° |
| C3 | N1 | C5 | H4 | 159.7° | 53.8° |
| C3 | N1 | C5 | H5 | 81.4° | 173.8° |
| C3 | N1 | C2 | H13 | 178.3° | 179.3° |
| C3 | N1 | C2 | H14 | 62.0° | 60.6° |
| N1 | C3 | H17 | H18 | 119.5° | 120.0° |
| C2 | C1 | N | H15 | 120.2° | 119.9° |
| C2 | C1 | N | H16 | 120.2° | 120.0° |
| C2 | C1 | N | C4 | 57.7° | 59.2° |
| C2 | C1 | N | C | 179.5° | 176.8° |
| C1 | C2 | H13 | H14 | 119.5° | 120.0° |
| C2 | C1 | H15 | H16 | 119.4° | 120.1° |
| C3 | C4 | N | C1 | 57.9° | 59.3° |
| C3 | C4 | N | H2 | 120.2° | 120.1° |
| C3 | C4 | N | H3 | 120.2° | 119.9° |
| C3 | C4 | N | C | 179.7° | 176.8° |
| C3 | C4 | H2 | H3 | 119.5° | 120.0° |
| C4 | C3 | H17 | H18 | 119.5° | 120.1° |
| C1 | N | C4 | C | 121.8° | 123.9° |
| C1 | N | C4 | H2 | 178.1° | 179.3° |
| C1 | N | C4 | H3 | 62.3° | 60.6° |
| N | C1 | C2 | H13 | 178.9° | 178.3° |
| N | C1 | C2 | H14 | 61.4° | 61.7° |
| N | C1 | H15 | H16 | 119.4° | 120.1° |
| C1 | N | C | H20 | 180.0° | 63.9° |
| C1 | N | C | H21 | 60.0° | 56.2° |
| C1 | N | C | H22 | 60.0° | 176.2° |
| N | C4 | H2 | H3 | 119.4° | 120.0° |
| C4 | N | C1 | H15 | 62.5° | 60.6° |
| C4 | N | C1 | H16 | 177.9° | 179.3° |
| N | C4 | C3 | H17 | 61.0° | 61.6° |
| N | C4 | C3 | H18 | 179.3° | 178.3° |
| C4 | N | C | H20 | 59.0° | 60.0° |
| C4 | N | C | H21 | 61.0° | 179.9° |
| C4 | N | C | H22 | 179.0° | 59.9° |
| C | N | C4 | H2 | 60.1° | 56.7° |
| C | N | C4 | H3 | 59.5° | 63.3° |
| C | N | C1 | H15 | 59.3° | 63.3° |
| C | N | C1 | H16 | 60.3° | 56.8° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| N | C | H20 | H22 | 120.0° | 120.0° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| H2 | C4 | C3 | H17 | 59.2° | 58.4° |
| H2 | C4 | C3 | H18 | 60.5° | 61.6° |
| H3 | C4 | C3 | H17 | 178.8° | 178.5° |
| H3 | C4 | C3 | H18 | 59.2° | 58.4° |
| H6 | C7 | C8 | H7 | 0.5° | 0.0° |
| H8 | C10 | C11 | H12 | 0.3° | 0.4° |
| H9 | C13 | H10 | H11 | 120.0° | 120.1° |
| H13 | C2 | C1 | H15 | 58.7° | 58.5° |
| H13 | C2 | C1 | H16 | 60.9° | 61.6° |
| H14 | C2 | C1 | H15 | 178.4° | 178.5° |
| H14 | C2 | C1 | H16 | 58.8° | 58.3° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
