V77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.30Å | |
| O3 | C13 | sing | 1.34Å | 1.30Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | O1 | sing | 1.43Å | 1.40Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C8 | C6 | sing | 1.53Å | 1.54Å | |
| C15 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C4 | sing | 1.51Å | 1.51Å | |
| C16 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.75Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | O3 | 120.0° | 120.0° |
| O2 | C13 | C14 | 120.3° | 120.0° |
| O3 | C13 | C14 | 119.7° | 120.0° |
| C13 | O3 | H23 | 109.5° | 117.0° |
| C13 | C14 | O1 | 104.6° | 109.5° |
| C13 | C14 | H7 | 110.7° | 109.4° |
| C13 | C14 | H8 | 110.7° | 109.5° |
| C14 | O1 | C10 | 115.3° | 114.0° |
| O1 | C14 | H7 | 110.7° | 109.5° |
| O1 | C14 | H8 | 110.7° | 109.5° |
| O1 | C10 | C15 | 105.5° | 109.5° |
| O1 | C10 | C4 | 109.1° | 109.5° |
| O1 | C10 | H2 | 113.7° | 109.5° |
| C8 | C9 | C11 | 108.7° | 109.5° |
| C9 | C8 | C6 | 109.9° | 109.5° |
| C9 | C8 | H19 | 109.4° | 109.5° |
| C9 | C8 | H20 | 109.4° | 109.5° |
| C8 | C9 | H21 | 109.7° | 109.5° |
| C8 | C9 | H22 | 109.6° | 109.4° |
| C9 | C11 | C12 | 111.6° | 109.5° |
| C9 | C11 | H3 | 108.9° | 109.5° |
| C9 | C11 | H4 | 109.0° | 109.5° |
| C11 | C9 | H21 | 109.7° | 109.5° |
| C11 | C9 | H22 | 109.6° | 109.5° |
| C15 | C12 | C11 | 105.8° | 109.5° |
| C12 | C15 | C10 | 114.5° | 109.5° |
| C15 | C12 | H5 | 110.4° | 109.5° |
| C15 | C12 | H6 | 110.4° | 109.5° |
| C12 | C15 | H9 | 108.2° | 109.5° |
| C12 | C15 | H10 | 108.2° | 109.5° |
| C12 | C11 | H3 | 108.9° | 109.4° |
| C12 | C11 | H4 | 108.9° | 109.5° |
| C11 | C12 | H5 | 110.4° | 109.5° |
| C11 | C12 | H6 | 110.4° | 109.4° |
| C8 | C6 | C16 | 111.6° | 109.5° |
| C8 | C6 | H16 | 108.9° | 109.5° |
| C8 | C6 | H17 | 108.9° | 109.5° |
| C6 | C8 | H19 | 109.4° | 109.5° |
| C6 | C8 | H20 | 109.4° | 109.5° |
| C15 | C10 | C4 | 103.4° | 109.5° |
| C15 | C10 | H2 | 112.3° | 109.4° |
| C10 | C15 | H9 | 108.2° | 109.5° |
| C10 | C15 | H10 | 108.2° | 109.4° |
| C10 | C4 | C2 | 120.7° | 120.0° |
| C10 | C4 | C7 | 118.4° | 120.0° |
| C4 | C10 | H2 | 112.1° | 109.5° |
| C6 | C16 | H11 | 109.5° | 109.4° |
| C6 | C16 | H12 | 109.4° | 109.4° |
| C6 | C16 | H13 | 109.5° | 109.4° |
| C16 | C6 | H16 | 108.9° | 109.5° |
| C16 | C6 | H17 | 108.9° | 109.5° |
| C4 | C2 | C1 | 120.0° | 120.0° |
| C2 | C4 | C7 | 120.8° | 120.1° |
| C4 | C2 | H14 | 120.0° | 120.0° |
| C2 | C1 | C3 | 118.6° | 120.0° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C1 | C2 | H14 | 120.0° | 120.1° |
| C4 | C7 | C5 | 119.1° | 120.0° |
| C4 | C7 | H18 | 120.5° | 120.1° |
| C1 | C3 | C5 | 121.3° | 120.0° |
| C1 | C3 | CL | 120.3° | 120.0° |
| C3 | C1 | H1 | 120.7° | 120.0° |
| C7 | C5 | C3 | 120.2° | 120.0° |
| C7 | C5 | H15 | 119.9° | 120.0° |
| C5 | C7 | H18 | 120.5° | 120.0° |
| C5 | C3 | CL | 118.4° | 120.0° |
| C3 | C5 | H15 | 119.9° | 120.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.4° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.4° |
| H19 | C8 | H20 | 109.5° | 109.4° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | O3 | C14 | 178.0° | 180.0° |
| O2 | C13 | C14 | O1 | 127.9° | 0.0° |
| O2 | C13 | C14 | H7 | 112.9° | 120.0° |
| O2 | C13 | C14 | H8 | 8.7° | 120.0° |
| O2 | C13 | O3 | H23 | 0.0° | 0.0° |
| O3 | C13 | C14 | O1 | 50.1° | 180.0° |
| O3 | C13 | C14 | H7 | 69.2° | 60.0° |
| O3 | C13 | C14 | H8 | 169.3° | 60.0° |
| C13 | C14 | O1 | H7 | 119.2° | 120.0° |
| C13 | C14 | O1 | H8 | 119.2° | 120.1° |
| C13 | C14 | O1 | C10 | 161.5° | 180.0° |
| C13 | C14 | H7 | H8 | 122.3° | 120.0° |
| C14 | C13 | O3 | H23 | 178.0° | 179.9° |
| C14 | O1 | C10 | C15 | 137.6° | 150.0° |
| C14 | O1 | C10 | C4 | 111.9° | 90.0° |
| C14 | O1 | C10 | H2 | 14.1° | 30.0° |
| O1 | C14 | H7 | H8 | 122.2° | 120.0° |
| O1 | C10 | C15 | C12 | 93.4° | 65.0° |
| O1 | C10 | C15 | C4 | 114.5° | 120.0° |
| O1 | C10 | C15 | H2 | 124.4° | 120.0° |
| O1 | C10 | C4 | H2 | 126.9° | 120.0° |
| O1 | C10 | C4 | C2 | 14.3° | 145.0° |
| O1 | C10 | C4 | C7 | 168.2° | 35.1° |
| C10 | O1 | C14 | H7 | 79.2° | 60.0° |
| C10 | O1 | C14 | H8 | 42.3° | 60.0° |
| O1 | C10 | C15 | H9 | 145.8° | 55.0° |
| O1 | C10 | C15 | H10 | 27.3° | 175.0° |
| C8 | C9 | C11 | H21 | 119.9° | 120.0° |
| C8 | C9 | C11 | H22 | 119.9° | 119.9° |
| C8 | C9 | C11 | C12 | 129.8° | 180.0° |
| C9 | C8 | C6 | H19 | 120.1° | 120.0° |
| C9 | C8 | C6 | H20 | 120.1° | 120.1° |
| C9 | C8 | C6 | C16 | 90.4° | 180.0° |
| C8 | C9 | C11 | H3 | 9.5° | 60.0° |
| C8 | C9 | C11 | H4 | 109.8° | 60.0° |
| C9 | C8 | C6 | H16 | 29.9° | 60.0° |
| C9 | C8 | C6 | H17 | 149.3° | 59.9° |
| C9 | C8 | H19 | H20 | 119.8° | 120.0° |
| C8 | C9 | H21 | H22 | 120.3° | 120.0° |
| C9 | C11 | C12 | C15 | 146.9° | 180.0° |
| C9 | C11 | C12 | H3 | 120.3° | 120.0° |
| C9 | C11 | C12 | H4 | 120.4° | 120.0° |
| C11 | C9 | C8 | C6 | 65.3° | 180.0° |
| C9 | C11 | H3 | H4 | 119.0° | 120.0° |
| C9 | C11 | C12 | H5 | 93.7° | 60.0° |
| C9 | C11 | C12 | H6 | 27.5° | 60.0° |
| C11 | C9 | C8 | H19 | 54.8° | 60.0° |
| C11 | C9 | C8 | H20 | 174.6° | 60.0° |
| C11 | C9 | H21 | H22 | 120.3° | 120.0° |
| C15 | C12 | C11 | H5 | 119.4° | 120.0° |
| C15 | C12 | C11 | H6 | 119.4° | 120.0° |
| C12 | C15 | C10 | H9 | 120.7° | 120.0° |
| C12 | C15 | C10 | H10 | 120.7° | 120.0° |
| C12 | C15 | C10 | C4 | 152.0° | 175.0° |
| C12 | C15 | C10 | H2 | 30.9° | 55.0° |
| C15 | C12 | C11 | H3 | 92.8° | 60.0° |
| C15 | C12 | C11 | H4 | 26.5° | 60.0° |
| C15 | C12 | H5 | H6 | 121.7° | 120.0° |
| C12 | C15 | H9 | H10 | 117.7° | 120.0° |
| C11 | C12 | C15 | C10 | 130.0° | 180.0° |
| C12 | C11 | H3 | H4 | 119.0° | 120.1° |
| C11 | C12 | H5 | H6 | 121.7° | 120.0° |
| C11 | C12 | C15 | H9 | 9.3° | 60.0° |
| C11 | C12 | C15 | H10 | 109.3° | 60.0° |
| C12 | C11 | C9 | H21 | 110.3° | 60.0° |
| C12 | C11 | C9 | H22 | 9.9° | 60.0° |
| C8 | C6 | C16 | H16 | 120.3° | 120.0° |
| C8 | C6 | C16 | H17 | 120.3° | 120.0° |
| C8 | C6 | C16 | H11 | 180.0° | 60.0° |
| C8 | C6 | C16 | H12 | 60.0° | 180.0° |
| C8 | C6 | C16 | H13 | 60.0° | 60.0° |
| C8 | C6 | H16 | H17 | 119.1° | 120.0° |
| C6 | C8 | H19 | H20 | 119.8° | 120.0° |
| C6 | C8 | C9 | H21 | 54.6° | 60.0° |
| C6 | C8 | C9 | H22 | 174.8° | 60.1° |
| C15 | C10 | C4 | H2 | 121.2° | 120.0° |
| C15 | C10 | C4 | C2 | 97.7° | 95.0° |
| C15 | C10 | C4 | C7 | 79.8° | 85.0° |
| C10 | C15 | C12 | H5 | 10.6° | 60.0° |
| C10 | C15 | C12 | H6 | 110.6° | 60.0° |
| C10 | C15 | H9 | H10 | 117.7° | 120.0° |
| C10 | C4 | C2 | C7 | 177.4° | 179.9° |
| C10 | C4 | C2 | C1 | 178.2° | 179.9° |
| C10 | C4 | C7 | C5 | 178.2° | 179.7° |
| C4 | C10 | C15 | H9 | 31.3° | 65.0° |
| C4 | C10 | C15 | H10 | 87.2° | 55.0° |
| C10 | C4 | C2 | H14 | 1.7° | 0.1° |
| C10 | C4 | C7 | H18 | 1.8° | 0.0° |
| C6 | C16 | H11 | H12 | 120.0° | 120.0° |
| C6 | C16 | H11 | H13 | 120.0° | 119.9° |
| C6 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C6 | H16 | H17 | 119.0° | 120.0° |
| C16 | C6 | C8 | H19 | 149.5° | 60.0° |
| C16 | C6 | C8 | H20 | 29.7° | 59.9° |
| C4 | C2 | C1 | H14 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 0.5° | NaN° |
| C2 | C4 | C7 | C5 | 0.7° | 0.2° |
| C4 | C2 | C1 | H1 | 179.5° | 179.7° |
| C2 | C4 | C10 | H2 | 141.2° | 25.0° |
| C2 | C4 | C7 | H18 | 179.3° | 179.9° |
| C1 | C2 | C4 | C7 | 0.8° | 0.0° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | C5 | 0.1° | 0.3° |
| C2 | C1 | C3 | CL | 179.7° | 179.7° |
| C4 | C7 | C5 | H18 | 180.0° | 179.7° |
| C4 | C7 | C5 | C3 | 0.3° | 0.5° |
| C7 | C4 | C10 | H2 | 41.4° | 155.1° |
| C7 | C4 | C2 | H14 | 179.2° | 180.0° |
| C4 | C7 | C5 | H15 | 179.7° | 180.0° |
| C1 | C3 | C5 | C7 | 0.0° | 0.5° |
| C1 | C3 | C5 | CL | 179.8° | 180.0° |
| C3 | C1 | C2 | H14 | 179.5° | 179.9° |
| C1 | C3 | C5 | H15 | 180.0° | 180.0° |
| C7 | C5 | C3 | H15 | 180.0° | 179.5° |
| C7 | C5 | C3 | CL | 179.8° | 179.5° |
| C5 | C3 | C1 | H1 | 179.9° | 180.0° |
| C3 | C5 | C7 | H18 | 179.7° | 179.8° |
| CL | C3 | C1 | H1 | 0.3° | 0.0° |
| CL | C3 | C5 | H15 | 0.2° | 0.0° |
| H1 | C1 | C2 | H14 | 0.5° | 0.2° |
| H2 | C10 | C15 | H9 | 89.8° | 175.0° |
| H2 | C10 | C15 | H10 | 151.7° | 65.0° |
| H3 | C11 | C12 | H5 | 26.7° | 60.0° |
| H3 | C11 | C12 | H6 | 147.8° | 180.0° |
| H3 | C11 | C9 | H21 | 129.4° | 180.0° |
| H3 | C11 | C9 | H22 | 110.4° | 59.9° |
| H4 | C11 | C12 | H5 | 146.0° | 180.0° |
| H4 | C11 | C12 | H6 | 92.9° | 60.0° |
| H4 | C11 | C9 | H21 | 10.1° | 60.0° |
| H4 | C11 | C9 | H22 | 130.3° | 179.9° |
| H5 | C12 | C15 | H9 | 110.2° | 60.0° |
| H5 | C12 | C15 | H10 | 131.3° | 180.0° |
| H6 | C12 | C15 | H9 | 128.7° | 180.0° |
| H6 | C12 | C15 | H10 | 10.2° | 60.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.1° |
| H11 | C16 | C6 | H16 | 59.7° | 180.0° |
| H11 | C16 | C6 | H17 | 59.7° | 60.0° |
| H12 | C16 | C6 | H16 | 179.7° | 60.0° |
| H12 | C16 | C6 | H17 | 60.3° | 59.9° |
| H13 | C16 | C6 | H16 | 60.3° | 60.0° |
| H13 | C16 | C6 | H17 | 179.7° | 180.0° |
| H15 | C5 | C7 | H18 | 0.3° | 0.3° |
| H16 | C6 | C8 | H19 | 90.2° | 180.0° |
| H16 | C6 | C8 | H20 | 150.0° | 60.1° |
| H17 | C6 | C8 | H19 | 29.3° | 60.1° |
| H17 | C6 | C8 | H20 | 90.6° | 180.0° |
| H19 | C8 | C9 | H21 | 174.7° | 60.0° |
| H19 | C8 | C9 | H22 | 65.1° | 179.9° |
| H20 | C8 | C9 | H21 | 65.5° | 180.0° |
| H20 | C8 | C9 | H22 | 54.7° | 60.0° |
