VKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.47Å | |
| C11 | C9 | sing | 1.53Å | 1.48Å | |
| O2 | C12 | doub | 1.21Å | 1.22Å | |
| C9 | C12 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.51Å | 1.44Å | |
| O | C8 | doub | 1.21Å | 1.20Å | |
| C12 | O1 | sing | 1.34Å | 1.17Å | |
| C8 | N | sing | 1.35Å | 1.30Å | |
| N | C7 | sing | 1.47Å | 1.41Å | |
| C | C1 | sing | 1.51Å | 1.45Å | |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.45Å | |
| C2 | C3 | sing | 1.38Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C5 | 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 | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 60.1° | 60.0° |
| C10 | C11 | C9 | 59.4° | 60.0° |
| C10 | C11 | H8 | 120.1° | 117.5° |
| C10 | C11 | H9 | 120.1° | 117.5° |
| C11 | C10 | H10 | 120.0° | 117.4° |
| C11 | C10 | H11 | 120.0° | 117.5° |
| C10 | C9 | C11 | 60.4° | 60.0° |
| C10 | C9 | C12 | 119.1° | 117.5° |
| C10 | C9 | C8 | 112.7° | 117.5° |
| C9 | C10 | H10 | 120.0° | 117.5° |
| C9 | C10 | H11 | 120.0° | 117.5° |
| C11 | C9 | C12 | 116.9° | 117.5° |
| C11 | C9 | C8 | 114.5° | 117.5° |
| C9 | C11 | H8 | 120.1° | 117.5° |
| C9 | C11 | H9 | 120.1° | 117.5° |
| O2 | C12 | C9 | 121.7° | 120.0° |
| O2 | C12 | O1 | 120.9° | 120.0° |
| C12 | C9 | C8 | 119.6° | 115.5° |
| C9 | C12 | O1 | 117.4° | 120.0° |
| C9 | C8 | O | 122.0° | 120.0° |
| C9 | C8 | N | 114.7° | 120.0° |
| O | C8 | N | 123.3° | 120.0° |
| C12 | O1 | H3 | 109.5° | 117.0° |
| C8 | N | C7 | 118.0° | 120.0° |
| C8 | N | H12 | 121.0° | 120.0° |
| N | C7 | C6 | 97.9° | 109.5° |
| N | C7 | H1 | 112.3° | 109.5° |
| N | C7 | H2 | 112.3° | 109.4° |
| C7 | N | H12 | 121.0° | 120.0° |
| C | C1 | C2 | 118.3° | 120.0° |
| C | C1 | C6 | 119.7° | 120.0° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C2 | C1 | C6 | 122.0° | 120.0° |
| C1 | C2 | C3 | 117.4° | 120.0° |
| C1 | C2 | H7 | 121.3° | 120.0° |
| C1 | C6 | C7 | 125.8° | 120.0° |
| C1 | C6 | C5 | 118.1° | 119.9° |
| C7 | C6 | C5 | 116.2° | 120.0° |
| C6 | C7 | H1 | 112.3° | 109.5° |
| C6 | C7 | H2 | 112.3° | 109.5° |
| C2 | C3 | C4 | 122.6° | 120.0° |
| C2 | C3 | H6 | 118.7° | 120.0° |
| C3 | C2 | H7 | 121.3° | 120.1° |
| C6 | C5 | C4 | 117.2° | 120.0° |
| C6 | C5 | H4 | 121.4° | 120.0° |
| C3 | C4 | C5 | 122.8° | 120.0° |
| C3 | C4 | H5 | 118.6° | 120.0° |
| C4 | C3 | H6 | 118.7° | 120.0° |
| C4 | C5 | H4 | 121.4° | 120.0° |
| C5 | C4 | H5 | 118.6° | 120.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 115.6° |
| H10 | C10 | H11 | 109.4° | 115.6° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 109.5° | 107.4° |
| C11 | C10 | C9 | H11 | 109.5° | 107.5° |
| C10 | C11 | C9 | H8 | 109.3° | 107.5° |
| C10 | C11 | C9 | H9 | 109.3° | 107.5° |
| C11 | C10 | C9 | C12 | 106.2° | 107.5° |
| C11 | C10 | C9 | C8 | 106.2° | 107.5° |
| C10 | C11 | H8 | H9 | 145.1° | 145.7° |
| C11 | C10 | H10 | H11 | 144.7° | 145.6° |
| C10 | C9 | C12 | O2 | 50.6° | 68.7° |
| C10 | C9 | C12 | C8 | 145.3° | 145.7° |
| C10 | C9 | C8 | O | 46.3° | 68.7° |
| C10 | C9 | C12 | O1 | 132.1° | 111.2° |
| C10 | C9 | C8 | N | 134.6° | 111.3° |
| C9 | C10 | H10 | H11 | 144.7° | 145.8° |
| C11 | C9 | C12 | O2 | 18.9° | 0.1° |
| C11 | C9 | C12 | C8 | 145.3° | 145.6° |
| C11 | C9 | C8 | O | 20.3° | 0.1° |
| C11 | C9 | C12 | O1 | 158.4° | 179.9° |
| C11 | C9 | C8 | N | 158.8° | 179.9° |
| C9 | C11 | H8 | H9 | 145.0° | 145.7° |
| O2 | C12 | C9 | O1 | 177.3° | 179.9° |
| O2 | C12 | C9 | C8 | 164.1° | 145.6° |
| O2 | C12 | O1 | H3 | 0.0° | 0.0° |
| C12 | C9 | C8 | O | 166.3° | 145.6° |
| C12 | C9 | C8 | N | 12.8° | 34.4° |
| C9 | C12 | O1 | H3 | 177.3° | 179.9° |
| C12 | C9 | C11 | H8 | 140.9° | 0.0° |
| C12 | C9 | C11 | H9 | 0.5° | 145.0° |
| C12 | C9 | C10 | H10 | 3.3° | 145.1° |
| C12 | C9 | C10 | H11 | 144.3° | 0.0° |
| C9 | C8 | O | N | 179.0° | 180.0° |
| C8 | C9 | C12 | O1 | 13.2° | 34.5° |
| C9 | C8 | N | C7 | 177.9° | 180.0° |
| C8 | C9 | C11 | H8 | 6.1° | 145.0° |
| C8 | C9 | C11 | H9 | 147.5° | 0.0° |
| C8 | C9 | C10 | H10 | 144.2° | 0.1° |
| C8 | C9 | C10 | H11 | 3.2° | 145.0° |
| C9 | C8 | N | H12 | 2.1° | 0.0° |
| O | C8 | N | C7 | 3.0° | 0.0° |
| O | C8 | N | H12 | 177.0° | 180.0° |
| C8 | N | C7 | H12 | 180.0° | 179.9° |
| C8 | N | C7 | C6 | 113.7° | 180.0° |
| C8 | N | C7 | H1 | 4.4° | 60.0° |
| C8 | N | C7 | H2 | 128.2° | 60.0° |
| N | C7 | C6 | C1 | 118.6° | 80.0° |
| N | C7 | C6 | H1 | 118.0° | 120.0° |
| N | C7 | C6 | H2 | 118.1° | 120.0° |
| N | C7 | C6 | C5 | 63.3° | 100.0° |
| N | C7 | H1 | H2 | 125.4° | 120.0° |
| C | C1 | C2 | C6 | 177.4° | 179.7° |
| C | C1 | C6 | C7 | 1.6° | 0.3° |
| C | C1 | C2 | C3 | 176.0° | 179.7° |
| C | C1 | C6 | C5 | 176.4° | 179.7° |
| C | C1 | C2 | H7 | 4.0° | 0.3° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | C6 | C7 | 179.0° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H6 | 179.3° | 179.9° |
| C2 | C1 | C | H13 | 91.3° | 90.0° |
| C2 | C1 | C | H14 | 148.7° | 150.0° |
| C2 | C1 | C | H15 | 28.7° | 30.0° |
| C1 | C6 | C7 | C5 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C7 | H1 | 0.6° | 160.0° |
| C1 | C6 | C7 | H2 | 123.3° | 40.0° |
| C1 | C6 | C5 | H4 | 179.7° | 180.0° |
| C6 | C1 | C2 | H7 | 178.6° | 180.0° |
| C6 | C1 | C | H13 | 91.3° | 89.7° |
| C6 | C1 | C | H14 | 28.7° | 30.3° |
| C6 | C1 | C | H15 | 148.7° | 150.2° |
| C7 | C6 | C5 | C4 | 178.0° | 180.0° |
| C6 | C7 | H1 | H2 | 125.5° | 120.0° |
| C7 | C6 | C5 | H4 | 2.0° | 0.0° |
| C6 | C7 | N | H12 | 66.3° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H1 | 178.6° | 20.0° |
| C5 | C6 | C7 | H2 | 54.7° | 140.0° |
| C6 | C5 | C4 | H5 | 179.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 179.0° | 179.9° |
| C4 | C3 | C2 | H7 | 179.3° | 180.0° |
| C5 | C4 | C3 | H6 | 179.5° | 179.9° |
| H1 | C7 | N | H12 | 175.6° | 120.0° |
| H2 | C7 | N | H12 | 51.8° | 120.0° |
| H4 | C5 | C4 | H5 | 1.0° | 0.0° |
| H5 | C4 | C3 | H6 | 0.6° | 0.2° |
| H6 | C3 | C2 | H7 | 0.7° | 0.1° |
| H8 | C11 | C10 | H10 | 141.2° | 145.0° |
| H8 | C11 | C10 | H11 | 0.2° | 0.0° |
| H9 | C11 | C10 | H10 | 0.2° | 0.0° |
| H9 | C11 | C10 | H11 | 141.2° | 145.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
