VBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C13 | doub | 1.21Å | 1.25Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C10 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C11 | N1 | sing | 1.35Å | 1.34Å | |
| C11 | O4 | doub | 1.22Å | 1.23Å | |
| N1 | C12 | sing | 1.46Å | 1.45Å | |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | O3 | sing | 1.34Å | 1.25Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C9 | sing | 1.48Å | 1.49Å | |
| C4 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.8° | 120.4° |
| C15 | C14 | C10 | 121.1° | 120.2° |
| C15 | C14 | H8 | 119.5° | 119.9° |
| C14 | C15 | H9 | 119.6° | 119.7° |
| C15 | C16 | C2 | 118.8° | 120.2° |
| C16 | C15 | H9 | 119.6° | 119.8° |
| C15 | C16 | H10 | 120.6° | 119.9° |
| C14 | C10 | C11 | 119.7° | 120.1° |
| C14 | C10 | C3 | 118.7° | 119.7° |
| C10 | C14 | H8 | 119.5° | 119.9° |
| C16 | C2 | C3 | 121.0° | 120.0° |
| C16 | C2 | C1 | 130.7° | 132.3° |
| C2 | C16 | H10 | 120.6° | 119.9° |
| O2 | C13 | C12 | 117.3° | 120.0° |
| O2 | C13 | O3 | 125.5° | 120.0° |
| C11 | C10 | C3 | 121.6° | 120.2° |
| C10 | C11 | N1 | 117.5° | 120.0° |
| C10 | C11 | O4 | 119.8° | 120.0° |
| C10 | C3 | C2 | 119.7° | 119.4° |
| C10 | C3 | C4 | 131.7° | 131.8° |
| C3 | C2 | C1 | 108.3° | 107.8° |
| C2 | C3 | C4 | 108.6° | 108.8° |
| C2 | C1 | O1 | 127.5° | 126.5° |
| C2 | C1 | C9 | 105.0° | 107.1° |
| N1 | C11 | O4 | 122.7° | 120.0° |
| C11 | N1 | C12 | 122.1° | 120.0° |
| C11 | N1 | H5 | 118.9° | 120.0° |
| N1 | C12 | C13 | 114.5° | 109.5° |
| N1 | C12 | H6 | 108.2° | 109.5° |
| N1 | C12 | H7 | 108.2° | 109.5° |
| C12 | N1 | H5 | 118.9° | 120.0° |
| C3 | C4 | C9 | 108.9° | 108.6° |
| C3 | C4 | C5 | 131.4° | 131.9° |
| C12 | C13 | O3 | 117.2° | 120.0° |
| C13 | C12 | H6 | 108.2° | 109.5° |
| C13 | C12 | H7 | 108.2° | 109.4° |
| C13 | O3 | H11 | 109.5° | 117.0° |
| O1 | C1 | C9 | 127.5° | 126.5° |
| C1 | C9 | C4 | 109.2° | 107.8° |
| C1 | C9 | C8 | 129.2° | 132.3° |
| C9 | C4 | C5 | 119.7° | 119.5° |
| C4 | C9 | C8 | 121.6° | 119.9° |
| C4 | C5 | C6 | 118.7° | 120.0° |
| C4 | C5 | H1 | 120.7° | 120.0° |
| C9 | C8 | C7 | 118.1° | 119.9° |
| C9 | C8 | H4 | 121.0° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.4° |
| C6 | C5 | H1 | 120.6° | 120.0° |
| C5 | C6 | H2 | 119.6° | 119.8° |
| C8 | C7 | C6 | 121.0° | 120.3° |
| C8 | C7 | H3 | 119.5° | 119.8° |
| C7 | C8 | H4 | 120.9° | 120.1° |
| C7 | C6 | H2 | 119.6° | 119.8° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| H6 | C12 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C15 | C14 | C10 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C2 | 0.1° | 0.1° |
| C15 | C14 | C10 | C11 | 179.6° | 180.0° |
| C15 | C14 | C10 | C3 | 0.9° | 0.0° |
| C14 | C15 | C16 | H10 | 179.9° | 179.9° |
| C16 | C15 | C14 | C10 | 0.3° | 0.0° |
| C15 | C16 | C2 | H10 | 180.0° | 180.0° |
| C15 | C16 | C2 | C3 | 0.1° | 0.0° |
| C15 | C16 | C2 | C1 | 179.9° | 180.0° |
| C16 | C15 | C14 | H8 | 179.7° | 180.0° |
| C14 | C10 | C11 | C3 | 178.8° | 180.0° |
| C14 | C10 | C3 | C2 | 1.0° | 0.0° |
| C14 | C10 | C11 | N1 | 94.4° | 46.5° |
| C14 | C10 | C11 | O4 | 85.1° | 133.6° |
| C14 | C10 | C3 | C4 | 179.7° | 180.0° |
| C10 | C14 | C15 | H9 | 179.7° | 180.0° |
| C16 | C2 | C3 | C10 | 0.6° | 0.0° |
| C16 | C2 | C3 | C1 | 179.9° | 180.0° |
| C16 | C2 | C3 | C4 | 179.6° | 180.0° |
| C16 | C2 | C1 | O1 | 1.6° | 0.3° |
| C16 | C2 | C1 | C9 | 179.3° | 180.0° |
| C2 | C16 | C15 | H9 | 179.9° | 180.0° |
| O2 | C13 | C12 | N1 | 18.3° | 0.0° |
| O2 | C13 | C12 | O3 | 179.4° | 180.0° |
| O2 | C13 | C12 | H6 | 139.0° | 120.0° |
| O2 | C13 | C12 | H7 | 102.5° | 120.0° |
| O2 | C13 | O3 | H11 | 0.0° | 0.0° |
| C11 | C10 | C3 | C2 | 179.8° | 180.0° |
| C10 | C11 | N1 | O4 | 179.5° | 180.0° |
| C10 | C11 | N1 | C12 | 174.1° | 180.0° |
| C11 | C10 | C3 | C4 | 1.6° | 0.0° |
| C11 | C10 | C14 | H8 | 0.4° | 0.0° |
| C10 | C11 | N1 | H5 | 5.9° | 0.1° |
| C10 | C3 | C2 | C4 | 178.9° | 180.0° |
| C10 | C3 | C2 | C1 | 179.5° | 180.0° |
| C3 | C10 | C11 | N1 | 86.8° | 133.6° |
| C3 | C10 | C11 | O4 | 93.6° | 46.4° |
| C10 | C3 | C4 | C9 | 178.8° | 180.0° |
| C10 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C10 | C14 | H8 | 179.2° | 179.9° |
| C3 | C2 | C1 | O1 | 178.3° | 179.7° |
| C3 | C2 | C1 | C9 | 0.8° | 0.0° |
| C2 | C3 | C4 | C9 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C3 | C2 | C16 | H10 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | O1 | C9 | 178.9° | 179.7° |
| C2 | C1 | C9 | C4 | 0.8° | 0.0° |
| C2 | C1 | C9 | C8 | 179.2° | 179.9° |
| C1 | C2 | C16 | H10 | 0.1° | 0.0° |
| C11 | N1 | C12 | H5 | 180.0° | 180.0° |
| C11 | N1 | C12 | C13 | 160.5° | 180.0° |
| C11 | N1 | C12 | H6 | 78.8° | 60.0° |
| C11 | N1 | C12 | H7 | 39.7° | 60.0° |
| O4 | C11 | N1 | C12 | 6.3° | 0.0° |
| O4 | C11 | N1 | H5 | 173.7° | 180.0° |
| N1 | C12 | C13 | H6 | 120.7° | 120.0° |
| N1 | C12 | C13 | H7 | 120.8° | 120.0° |
| N1 | C12 | C13 | O3 | 161.1° | 180.0° |
| N1 | C12 | H6 | H7 | 117.7° | 120.0° |
| C3 | C4 | C9 | C1 | 0.4° | 0.0° |
| C3 | C4 | C9 | C5 | 179.5° | 180.0° |
| C3 | C4 | C9 | C8 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H1 | 0.5° | 0.0° |
| C13 | C12 | H6 | H7 | 117.7° | 120.0° |
| C13 | C12 | N1 | H5 | 19.5° | 0.0° |
| C12 | C13 | O3 | H11 | 179.3° | 180.0° |
| O3 | C13 | C12 | H6 | 40.3° | 60.0° |
| O3 | C13 | C12 | H7 | 78.2° | 60.0° |
| O1 | C1 | C9 | C4 | 178.3° | 179.8° |
| O1 | C1 | C9 | C8 | 1.7° | 0.2° |
| C1 | C9 | C4 | C8 | 180.0° | 180.0° |
| C1 | C9 | C4 | C5 | 179.9° | 180.0° |
| C1 | C9 | C8 | C7 | 180.0° | 180.0° |
| C1 | C9 | C8 | H4 | 0.1° | 0.1° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C4 | C5 | H1 | 179.8° | 180.0° |
| C4 | C9 | C8 | H4 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| H6 | C12 | N1 | H5 | 101.2° | 120.0° |
| H7 | C12 | N1 | H5 | 140.2° | 119.9° |
| H8 | C14 | C15 | H9 | 0.3° | 0.1° |
| H9 | C15 | C16 | H10 | 0.1° | 0.0° |
| H1 | C5 | C6 | H2 | 0.3° | 0.1° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.1° |
