VI6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O4 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| O4 | C11 | sing | 1.36Å | 1.38Å | |
| N3 | C9 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.43Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | B1 | sing | 1.37Å | 1.46Å | |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | B1 | sing | 1.56Å | 1.66Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| B1 | O3 | sing | 1.37Å | 1.49Å | |
| B1 | O1 | sing | 1.38Å | 1.46Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| O1 | C7 | sing | 1.44Å | 1.41Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C10 | C9 | 108.8° | 109.4° |
| C10 | O4 | C11 | 117.8° | 117.0° |
| O4 | C10 | H7 | 109.6° | 109.5° |
| O4 | C10 | H8 | 109.6° | 109.5° |
| C10 | C9 | N3 | 121.4° | 126.7° |
| C10 | C9 | C8 | 130.5° | 126.7° |
| C9 | C10 | H7 | 109.6° | 109.5° |
| C9 | C10 | H8 | 109.6° | 109.4° |
| O4 | C11 | C12 | 119.3° | 120.0° |
| O4 | C11 | C16 | 120.0° | 120.0° |
| C9 | N3 | N2 | 108.9° | 109.1° |
| N3 | C9 | C8 | 108.1° | 106.5° |
| N3 | N2 | N1 | 106.8° | 110.3° |
| C9 | C8 | N1 | 105.8° | 106.1° |
| C9 | C8 | H6 | 127.1° | 127.0° |
| N2 | N1 | C8 | 110.4° | 108.1° |
| N2 | N1 | C3 | 120.0° | 125.9° |
| C12 | C11 | C16 | 120.7° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | H9 | 120.2° | 120.0° |
| C11 | C16 | C15 | 119.5° | 119.9° |
| C11 | C16 | H14 | 120.2° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C13 | C12 | H9 | 120.2° | 120.0° |
| C12 | C13 | H10 | 120.7° | 120.0° |
| C8 | N1 | C3 | 129.5° | 126.0° |
| N1 | C8 | H6 | 127.1° | 126.9° |
| N1 | C3 | C2 | 120.6° | 120.1° |
| N1 | C3 | C4 | 119.6° | 120.0° |
| C16 | C15 | C14 | 118.8° | 120.0° |
| C16 | C15 | H13 | 120.6° | 120.0° |
| C15 | C16 | H14 | 120.3° | 120.0° |
| C13 | C14 | C15 | 122.8° | 120.0° |
| C13 | C14 | F1 | 118.7° | 120.0° |
| C14 | C13 | H10 | 120.7° | 119.9° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | C1 | 120.6° | 119.7° |
| C3 | C2 | H1 | 119.7° | 120.2° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H2 | 119.9° | 120.0° |
| C2 | C1 | B1 | 133.3° | 133.6° |
| C2 | C1 | C6 | 117.3° | 120.3° |
| C1 | C2 | H1 | 119.7° | 120.1° |
| O2 | B1 | C1 | 117.0° | 110.1° |
| O2 | B1 | O3 | 109.6° | 110.2° |
| O2 | B1 | O1 | 109.2° | 110.2° |
| B1 | O2 | H11 | 109.5° | 114.1° |
| C15 | C14 | F1 | 118.5° | 120.0° |
| C14 | C15 | H13 | 120.6° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | H2 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| B1 | C1 | C6 | 109.0° | 106.2° |
| C1 | B1 | O3 | 111.7° | 110.1° |
| C1 | B1 | O1 | 97.4° | 105.9° |
| C1 | C6 | C5 | 121.2° | 120.1° |
| C1 | C6 | C7 | 109.4° | 106.4° |
| O3 | B1 | O1 | 111.4° | 110.2° |
| B1 | O3 | H12 | 109.5° | 114.0° |
| B1 | O1 | C7 | 115.5° | 106.1° |
| C5 | C6 | C7 | 129.3° | 133.5° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C6 | C7 | O1 | 107.0° | 106.4° |
| C6 | C7 | H4 | 110.1° | 110.1° |
| C6 | C7 | H5 | 110.1° | 110.0° |
| O1 | C7 | H4 | 110.1° | 110.1° |
| O1 | C7 | H5 | 110.1° | 110.1° |
| H4 | C7 | H5 | 109.5° | 110.1° |
| H7 | C10 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C10 | C9 | H7 | 119.9° | 120.0° |
| O4 | C10 | C9 | H8 | 119.9° | 120.0° |
| O4 | C10 | C9 | N3 | 52.8° | 179.9° |
| O4 | C10 | C9 | C8 | 127.5° | 0.0° |
| C10 | O4 | C11 | C12 | 163.4° | 180.0° |
| C10 | O4 | C11 | C16 | 16.7° | 0.2° |
| O4 | C10 | H7 | H8 | 120.3° | 120.1° |
| C9 | C10 | O4 | C11 | 97.6° | 180.0° |
| C10 | C9 | N3 | C8 | 179.8° | 179.9° |
| C10 | C9 | N3 | N2 | 179.9° | 179.8° |
| C10 | C9 | C8 | N1 | 179.9° | 179.9° |
| C10 | C9 | C8 | H6 | 0.1° | 0.3° |
| C9 | C10 | H7 | H8 | 120.3° | 120.0° |
| O4 | C11 | C12 | C16 | 180.0° | 179.8° |
| O4 | C11 | C12 | C13 | 179.9° | 179.7° |
| O4 | C11 | C16 | C15 | 179.9° | 179.7° |
| C11 | O4 | C10 | H7 | 142.6° | 60.1° |
| C11 | O4 | C10 | H8 | 22.3° | 60.0° |
| O4 | C11 | C12 | H9 | 0.1° | 0.2° |
| O4 | C11 | C16 | H14 | 0.1° | 0.2° |
| C9 | N3 | N2 | N1 | 0.2° | 0.4° |
| N3 | C9 | C8 | N1 | 0.4° | 0.0° |
| N3 | C9 | C8 | H6 | 179.6° | 179.7° |
| N3 | C9 | C10 | H7 | 67.1° | 60.0° |
| N3 | C9 | C10 | H8 | 172.7° | 60.1° |
| N2 | N3 | C9 | C8 | 0.1° | 0.2° |
| N3 | N2 | N1 | C8 | 0.5° | 0.4° |
| N3 | N2 | N1 | C3 | 179.0° | 179.6° |
| C9 | C8 | N1 | N2 | 0.5° | 0.3° |
| C9 | C8 | N1 | H6 | 180.0° | 179.7° |
| C9 | C8 | N1 | C3 | 178.9° | 179.7° |
| C8 | C9 | C10 | H7 | 112.6° | 120.0° |
| C8 | C9 | C10 | H8 | 7.6° | 120.0° |
| N2 | N1 | C8 | C3 | 178.4° | 180.0° |
| N2 | N1 | C3 | C2 | 138.1° | 0.0° |
| N2 | N1 | C3 | C4 | 40.3° | 180.0° |
| N2 | N1 | C8 | H6 | 179.5° | 179.9° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H10 | 179.9° | 180.0° |
| C12 | C11 | C16 | H14 | 179.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C16 | C15 | H14 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C11 | C12 | H9 | 179.9° | 180.0° |
| C11 | C16 | C15 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | F1 | 179.9° | 180.0° |
| C8 | N1 | C3 | C2 | 40.1° | 180.0° |
| C8 | N1 | C3 | C4 | 141.5° | 0.0° |
| N1 | C3 | C2 | C4 | 178.4° | 180.0° |
| N1 | C3 | C2 | C1 | 176.8° | 180.0° |
| N1 | C3 | C4 | C5 | 178.9° | 179.9° |
| N1 | C3 | C2 | H1 | 3.2° | 0.1° |
| N1 | C3 | C4 | H2 | 1.1° | 0.0° |
| C3 | N1 | C8 | H6 | 1.1° | 0.1° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C16 | C15 | C14 | F1 | 179.9° | 180.0° |
| C13 | C14 | C15 | F1 | 179.7° | 180.0° |
| C14 | C13 | C12 | H9 | 179.9° | 179.9° |
| C13 | C14 | C15 | H13 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C3 | C2 | C1 | B1 | 176.4° | 179.9° |
| C3 | C2 | C1 | C6 | 4.1° | 0.2° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 1.6° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | C2 | H1 | 178.4° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C2 | C1 | B1 | O2 | 61.0° | 42.5° |
| C2 | C1 | B1 | C6 | 172.8° | 179.7° |
| C2 | C1 | B1 | O3 | 66.4° | 79.3° |
| C2 | C1 | B1 | O1 | 177.0° | 161.6° |
| C2 | C1 | C6 | C5 | 4.6° | 0.5° |
| C2 | C1 | C6 | C7 | 178.3° | 180.0° |
| O2 | B1 | C1 | O3 | 127.4° | 121.8° |
| O2 | B1 | C1 | O1 | 116.1° | 119.1° |
| O2 | B1 | C1 | C6 | 126.3° | 137.2° |
| O2 | B1 | O3 | O1 | 121.0° | 121.8° |
| O2 | B1 | O1 | C7 | 135.3° | 148.2° |
| O2 | B1 | O3 | H12 | 180.0° | 58.3° |
| C15 | C14 | C13 | H10 | 179.7° | 179.9° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| F1 | C14 | C13 | H10 | 0.1° | 0.0° |
| F1 | C14 | C15 | H13 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 2.6° | 0.6° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.1° | 179.9° |
| C1 | B1 | O3 | O1 | 107.7° | 116.5° |
| B1 | C1 | C6 | C5 | 178.7° | 179.7° |
| B1 | C1 | C6 | C7 | 4.2° | 0.3° |
| C1 | B1 | O1 | C7 | 13.3° | 29.1° |
| B1 | C1 | C2 | H1 | 3.7° | 0.1° |
| C1 | B1 | O2 | H11 | 180.0° | 180.0° |
| C1 | B1 | O3 | H12 | 48.7° | 180.0° |
| C6 | C1 | B1 | O3 | 106.4° | 101.1° |
| C6 | C1 | B1 | O1 | 10.2° | 18.1° |
| C1 | C6 | C5 | C7 | 176.5° | 179.3° |
| C1 | C6 | C7 | O1 | 3.9° | 17.7° |
| C6 | C1 | C2 | H1 | 175.9° | 179.7° |
| C1 | C6 | C5 | H3 | 177.4° | 179.7° |
| C1 | C6 | C7 | H4 | 115.7° | 101.5° |
| C1 | C6 | C7 | H5 | 123.5° | 137.0° |
| O3 | B1 | O1 | C7 | 103.5° | 90.0° |
| O3 | B1 | O2 | H11 | 51.6° | 58.3° |
| B1 | O1 | C7 | C6 | 12.1° | 29.7° |
| B1 | O1 | C7 | H4 | 107.5° | 89.6° |
| B1 | O1 | C7 | H5 | 131.7° | 148.9° |
| O1 | B1 | O2 | H11 | 70.7° | 63.5° |
| O1 | B1 | O3 | H12 | 59.0° | 63.5° |
| C5 | C6 | C7 | O1 | 172.9° | 162.9° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C7 | H4 | 67.5° | 77.9° |
| C5 | C6 | C7 | H5 | 53.3° | 43.6° |
| C6 | C7 | O1 | H4 | 119.6° | 119.2° |
| C6 | C7 | O1 | H5 | 119.6° | 119.2° |
| C7 | C6 | C5 | H3 | 0.9° | 0.4° |
| C6 | C7 | H4 | H5 | 121.1° | 121.4° |
| O1 | C7 | H4 | H5 | 121.2° | 121.6° |
| H2 | C4 | C5 | H3 | 0.0° | 0.0° |
| H9 | C12 | C13 | H10 | 0.1° | 0.1° |
| H13 | C15 | C16 | H14 | 0.1° | 0.0° |
