A6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C16 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C2 | sing | 1.50Å | 1.54Å | |
| N | C11 | sing | 1.47Å | 1.46Å | |
| C18 | C1 | sing | 1.50Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | doub | 1.29Å | 1.34Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C3 | sing | 1.43Å | 1.42Å | |
| O | C4 | sing | 1.36Å | 1.37Å | |
| O1 | C9 | sing | 1.43Å | 1.42Å | |
| C12 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C | H28 | sing | 1.09Å | 1.10Å | |
| C | H29 | sing | 1.09Å | 1.10Å | |
| C | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 110.4° | 108.4° |
| C17 | C16 | C13 | 112.3° | 108.5° |
| C17 | C16 | H22 | 108.7° | 109.6° |
| C17 | C16 | H23 | 108.8° | 109.8° |
| C16 | C17 | H24 | 109.2° | 109.7° |
| C16 | C17 | H25 | 109.2° | 109.7° |
| C17 | C18 | C1 | 114.5° | 110.2° |
| C18 | C17 | H24 | 109.2° | 109.6° |
| C18 | C17 | H25 | 109.2° | 109.6° |
| C17 | C18 | H26 | 108.2° | 109.3° |
| C17 | C18 | H27 | 108.2° | 109.4° |
| C16 | C13 | C14 | 109.3° | 109.3° |
| C16 | C13 | C15 | 106.8° | 109.4° |
| C16 | C13 | C2 | 110.3° | 110.2° |
| C13 | C16 | H22 | 108.8° | 109.6° |
| C13 | C16 | H23 | 108.7° | 109.6° |
| C14 | C13 | C15 | 109.4° | 109.3° |
| C14 | C13 | C2 | 110.5° | 109.3° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.4° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C15 | C13 | C2 | 110.6° | 109.3° |
| C13 | C15 | H19 | 109.5° | 109.5° |
| C13 | C15 | H20 | 109.4° | 109.4° |
| C13 | C15 | H21 | 109.4° | 109.4° |
| C13 | C2 | C1 | 122.1° | 124.0° |
| C13 | C2 | C3 | 117.0° | 118.0° |
| N | C11 | C10 | 116.2° | 109.5° |
| N | C11 | H5 | 107.7° | 109.5° |
| N | C11 | H6 | 107.8° | 109.5° |
| C11 | N | H7 | 109.5° | 111.0° |
| C11 | N | H8 | 109.5° | 111.0° |
| C18 | C1 | C2 | 123.4° | 124.1° |
| C18 | C1 | C | 112.1° | 118.0° |
| C1 | C18 | H26 | 108.2° | 109.4° |
| C1 | C18 | H27 | 108.2° | 109.4° |
| C11 | C10 | C9 | 111.4° | 109.5° |
| C11 | C10 | H3 | 109.0° | 109.5° |
| C11 | C10 | H4 | 109.0° | 109.4° |
| C10 | C11 | H5 | 107.8° | 109.5° |
| C10 | C11 | H6 | 107.8° | 109.4° |
| C1 | C2 | C3 | 120.8° | 118.0° |
| C2 | C1 | C | 124.5° | 118.0° |
| C2 | C3 | O | 110.8° | 109.5° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C2 | C3 | H15 | 109.2° | 109.5° |
| C10 | C9 | O1 | 105.6° | 109.5° |
| C10 | C9 | C8 | 114.4° | 109.5° |
| C10 | C9 | H2 | 108.4° | 109.4° |
| C9 | C10 | H3 | 109.0° | 109.5° |
| C9 | C10 | H4 | 109.0° | 109.4° |
| C1 | C | H28 | 109.5° | 109.5° |
| C1 | C | H29 | 109.5° | 109.5° |
| C1 | C | H30 | 109.5° | 109.4° |
| C3 | O | C4 | 120.1° | 117.0° |
| O | C3 | H14 | 109.1° | 109.5° |
| O | C3 | H15 | 109.2° | 109.4° |
| O | C4 | C12 | 112.5° | 120.1° |
| O | C4 | C5 | 126.7° | 120.0° |
| O1 | C9 | C8 | 110.0° | 109.4° |
| C9 | O1 | H1 | 109.5° | 114.1° |
| O1 | C9 | H2 | 109.8° | 109.5° |
| C4 | C12 | C8 | 120.3° | 120.0° |
| C12 | C4 | C5 | 120.7° | 119.9° |
| C4 | C12 | H13 | 119.9° | 120.0° |
| C12 | C8 | C9 | 120.7° | 120.0° |
| C12 | C8 | C7 | 118.8° | 120.0° |
| C8 | C12 | H13 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.5° | 120.0° |
| C8 | C9 | H2 | 108.6° | 109.5° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C4 | C5 | H12 | 120.6° | 120.1° |
| C8 | C7 | C6 | 120.8° | 120.1° |
| C8 | C7 | H10 | 119.6° | 119.9° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | H11 | 119.7° | 120.0° |
| C6 | C5 | H12 | 120.6° | 120.0° |
| C6 | C7 | H10 | 119.6° | 120.0° |
| C7 | C6 | H11 | 119.7° | 120.0° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | N | H8 | 109.4° | 111.0° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.5° | 109.4° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H21 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.4° | 109.6° |
| H24 | C17 | H25 | 109.5° | 109.8° |
| H26 | C18 | H27 | 109.5° | 109.3° |
| H28 | C | H29 | 109.5° | 109.5° |
| H28 | C | H30 | 109.5° | 109.4° |
| H29 | C | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H24 | 120.1° | 119.7° |
| C16 | C17 | C18 | H25 | 120.1° | 119.7° |
| C17 | C16 | C13 | H22 | 120.4° | 119.7° |
| C17 | C16 | C13 | H23 | 120.5° | 119.9° |
| C17 | C16 | C13 | C14 | 73.5° | 70.7° |
| C17 | C16 | C13 | C15 | 168.3° | 169.6° |
| C17 | C16 | C13 | C2 | 48.2° | 49.4° |
| C16 | C17 | C18 | C1 | 40.0° | 49.4° |
| C17 | C16 | H22 | H23 | 118.7° | 120.7° |
| C16 | C17 | H24 | H25 | 119.5° | 120.6° |
| C16 | C17 | C18 | H26 | 160.7° | 169.6° |
| C16 | C17 | C18 | H27 | 80.8° | 70.8° |
| C18 | C17 | C16 | C13 | 60.5° | 67.4° |
| C17 | C18 | C1 | H26 | 120.7° | 120.2° |
| C17 | C18 | C1 | H27 | 120.7° | 120.2° |
| C17 | C18 | C1 | C2 | 10.0° | 17.1° |
| C17 | C18 | C1 | C | 170.8° | 163.2° |
| C18 | C17 | C16 | H22 | 59.9° | 172.9° |
| C18 | C17 | C16 | H23 | 179.0° | 52.4° |
| C18 | C17 | H24 | H25 | 119.6° | 120.5° |
| C17 | C18 | H26 | H27 | 117.7° | 119.7° |
| C16 | C13 | C14 | C15 | 116.6° | 119.7° |
| C16 | C13 | C14 | C2 | 121.5° | 120.6° |
| C16 | C13 | C15 | C2 | 119.9° | 120.7° |
| C16 | C13 | C2 | C1 | 17.5° | 17.1° |
| C16 | C13 | C2 | C3 | 160.4° | 162.6° |
| C16 | C13 | C14 | H16 | 180.0° | 59.6° |
| C16 | C13 | C14 | H17 | 60.0° | 60.3° |
| C16 | C13 | C14 | H18 | 60.0° | 179.7° |
| C16 | C13 | C15 | H19 | 180.0° | 60.7° |
| C16 | C13 | C15 | H20 | 60.0° | 59.3° |
| C16 | C13 | C15 | H21 | 60.0° | 179.4° |
| C13 | C16 | H22 | H23 | 118.7° | 120.4° |
| C13 | C16 | C17 | H24 | 59.6° | 52.2° |
| C13 | C16 | C17 | H25 | 179.3° | 172.9° |
| C14 | C13 | C15 | C2 | 121.9° | 119.7° |
| C14 | C13 | C2 | C1 | 103.4° | 103.0° |
| C14 | C13 | C2 | C3 | 78.7° | 77.3° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H18 | 120.0° | 120.1° |
| C13 | C14 | H17 | H18 | 120.0° | 120.1° |
| C14 | C13 | C15 | H19 | 61.9° | 179.7° |
| C14 | C13 | C15 | H20 | 178.1° | 60.3° |
| C14 | C13 | C15 | H21 | 58.1° | 59.8° |
| C14 | C13 | C16 | H22 | 166.1° | 49.0° |
| C14 | C13 | C16 | H23 | 47.0° | 169.4° |
| C15 | C13 | C2 | C1 | 135.4° | 137.3° |
| C15 | C13 | C2 | C3 | 42.6° | 42.4° |
| C15 | C13 | C14 | H16 | 63.5° | 60.0° |
| C15 | C13 | C14 | H17 | 56.6° | 180.0° |
| C15 | C13 | C14 | H18 | 176.6° | 60.0° |
| C13 | C15 | H19 | H20 | 120.0° | 120.0° |
| C13 | C15 | H19 | H21 | 120.0° | 119.9° |
| C13 | C15 | H20 | H21 | 119.9° | 120.0° |
| C15 | C13 | C16 | H22 | 47.9° | 70.6° |
| C15 | C13 | C16 | H23 | 71.2° | 49.7° |
| C13 | C2 | C1 | C18 | 1.4° | 0.4° |
| C13 | C2 | C1 | C3 | 177.9° | 179.7° |
| C13 | C2 | C1 | C | 177.7° | 179.8° |
| C13 | C2 | C3 | O | 46.3° | 53.7° |
| C13 | C2 | C3 | H14 | 166.5° | 66.4° |
| C13 | C2 | C3 | H15 | 73.9° | 173.7° |
| C2 | C13 | C14 | H16 | 58.5° | 179.7° |
| C2 | C13 | C14 | H17 | 178.5° | 60.3° |
| C2 | C13 | C14 | H18 | 61.5° | 59.7° |
| C2 | C13 | C15 | H19 | 60.1° | 60.0° |
| C2 | C13 | C15 | H20 | 60.0° | 180.0° |
| C2 | C13 | C15 | H21 | 179.9° | 59.9° |
| C2 | C13 | C16 | H22 | 72.2° | 169.1° |
| C2 | C13 | C16 | H23 | 168.6° | 70.5° |
| N | C11 | C10 | H5 | 121.0° | 120.0° |
| N | C11 | C10 | H6 | 121.0° | 120.0° |
| N | C11 | C10 | C9 | 77.6° | 180.0° |
| N | C11 | C10 | H3 | 42.7° | 60.0° |
| N | C11 | C10 | H4 | 162.1° | 60.0° |
| N | C11 | H5 | H6 | 116.9° | 120.0° |
| C11 | N | H7 | H8 | 120.0° | 124.0° |
| C18 | C1 | C2 | C | 179.1° | 179.7° |
| C18 | C1 | C2 | C3 | 179.3° | 179.2° |
| C1 | C18 | C17 | H24 | 80.2° | 70.3° |
| C1 | C18 | C17 | H25 | 160.1° | 169.1° |
| C1 | C18 | H26 | H27 | 117.7° | 119.7° |
| C18 | C1 | C | H28 | 180.0° | 95.8° |
| C18 | C1 | C | H29 | 60.0° | 24.2° |
| C18 | C1 | C | H30 | 60.0° | 144.3° |
| C11 | C10 | C9 | H3 | 120.3° | 120.0° |
| C11 | C10 | C9 | H4 | 120.3° | 119.9° |
| C11 | C10 | C9 | O1 | 67.2° | 65.0° |
| C11 | C10 | C9 | C8 | 171.6° | 175.1° |
| C11 | C10 | C9 | H2 | 50.4° | 55.0° |
| C11 | C10 | H3 | H4 | 119.1° | 120.0° |
| C10 | C11 | H5 | H6 | 116.9° | 119.9° |
| C10 | C11 | N | H7 | 180.0° | 56.1° |
| C10 | C11 | N | H8 | 60.0° | 180.0° |
| C1 | C2 | C3 | O | 135.7° | 126.6° |
| C1 | C2 | C3 | H14 | 15.6° | 113.3° |
| C1 | C2 | C3 | H15 | 104.0° | 6.6° |
| C2 | C1 | C18 | H26 | 130.8° | 137.3° |
| C2 | C1 | C18 | H27 | 110.7° | 103.1° |
| C2 | C1 | C | H28 | 0.8° | 84.4° |
| C2 | C1 | C | H29 | 120.8° | 155.5° |
| C2 | C1 | C | H30 | 119.2° | 35.5° |
| C3 | C2 | C1 | C | 0.2° | 0.5° |
| C2 | C3 | O | H14 | 120.2° | 120.0° |
| C2 | C3 | O | H15 | 120.2° | 120.0° |
| C2 | C3 | O | C4 | 174.5° | 180.0° |
| C2 | C3 | H14 | H15 | 119.4° | 120.0° |
| C10 | C9 | O1 | C8 | 123.9° | 120.0° |
| C10 | C9 | O1 | H2 | 116.7° | 120.0° |
| C10 | C9 | C8 | C12 | 50.6° | 99.7° |
| C10 | C9 | C8 | H2 | 121.2° | 120.0° |
| C10 | C9 | C8 | C7 | 130.7° | 80.0° |
| C10 | C9 | O1 | H1 | 180.0° | 60.0° |
| C9 | C10 | H3 | H4 | 119.1° | 120.0° |
| C9 | C10 | C11 | H5 | 161.4° | 60.0° |
| C9 | C10 | C11 | H6 | 43.4° | 60.0° |
| C | C1 | C18 | H26 | 50.0° | 43.0° |
| C | C1 | C18 | H27 | 68.5° | 76.6° |
| C1 | C | H28 | H29 | 120.0° | 120.0° |
| C1 | C | H28 | H30 | 120.0° | 119.9° |
| C1 | C | H29 | H30 | 120.0° | 120.0° |
| C3 | O | C4 | C12 | 180.0° | 180.0° |
| C3 | O | C4 | C5 | 2.6° | 0.5° |
| O | C3 | H14 | H15 | 119.4° | 119.9° |
| O | C4 | C12 | C5 | 177.6° | 179.4° |
| O | C4 | C12 | C8 | 176.6° | 180.0° |
| O | C4 | C5 | C6 | 175.4° | 179.7° |
| O | C4 | C5 | H12 | 4.6° | 0.3° |
| O | C4 | C12 | H13 | 3.4° | 0.6° |
| C4 | O | C3 | H14 | 54.3° | 59.9° |
| C4 | O | C3 | H15 | 65.3° | 60.0° |
| O1 | C9 | C8 | C12 | 68.1° | 140.3° |
| O1 | C9 | C8 | H2 | 120.1° | 120.0° |
| O1 | C9 | C8 | C7 | 110.6° | 40.0° |
| O1 | C9 | C10 | H3 | 53.1° | 175.0° |
| O1 | C9 | C10 | H4 | 172.5° | 55.0° |
| C4 | C12 | C8 | H13 | 180.0° | 179.5° |
| C4 | C12 | C8 | C9 | 179.2° | 179.8° |
| C4 | C12 | C8 | C7 | 0.5° | 0.6° |
| C12 | C4 | C5 | C6 | 1.8° | 0.2° |
| C12 | C4 | C5 | H12 | 178.1° | 179.7° |
| C12 | C8 | C9 | C7 | 178.7° | 179.7° |
| C8 | C12 | C4 | C5 | 1.0° | 0.6° |
| C12 | C8 | C7 | C6 | 1.2° | 0.3° |
| C12 | C8 | C9 | H2 | 171.8° | 20.3° |
| C12 | C8 | C7 | H10 | 178.8° | 179.7° |
| C9 | C8 | C7 | C6 | 179.9° | 179.9° |
| C8 | C9 | O1 | H1 | 56.1° | 60.0° |
| C8 | C9 | C10 | H3 | 68.1° | 55.0° |
| C8 | C9 | C10 | H4 | 51.3° | 65.0° |
| C9 | C8 | C7 | H10 | 0.1° | 0.0° |
| C9 | C8 | C12 | H13 | 0.8° | 0.3° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C4 | C5 | C6 | H11 | 178.9° | 179.9° |
| C5 | C4 | C12 | H13 | 179.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C8 | C7 | C6 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | H2 | 9.5° | 160.0° |
| C8 | C7 | C6 | H11 | 179.6° | 179.9° |
| C7 | C8 | C12 | H13 | 179.5° | 180.0° |
| C5 | C6 | C7 | H11 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 179.6° | 180.0° |
| C7 | C6 | C5 | H12 | 178.8° | 180.0° |
| H1 | O1 | C9 | H2 | 63.3° | 180.0° |
| H2 | C9 | C10 | H3 | 170.7° | 65.0° |
| H2 | C9 | C10 | H4 | 69.9° | 174.9° |
| H3 | C10 | C11 | H5 | 78.3° | 180.0° |
| H3 | C10 | C11 | H6 | 163.7° | 60.0° |
| H4 | C10 | C11 | H5 | 41.1° | 60.0° |
| H4 | C10 | C11 | H6 | 76.9° | 180.0° |
| H5 | C11 | N | H7 | 59.0° | 64.0° |
| H5 | C11 | N | H8 | 61.0° | 60.0° |
| H6 | C11 | N | H7 | 59.1° | 176.0° |
| H6 | C11 | N | H8 | 179.0° | 60.0° |
| H10 | C7 | C6 | H11 | 0.4° | 0.2° |
| H11 | C6 | C5 | H12 | 1.2° | 0.1° |
| H16 | C14 | H17 | H18 | 120.0° | 120.0° |
| H19 | C15 | H20 | H21 | 120.0° | 120.0° |
| H22 | C16 | C17 | H24 | 179.9° | 67.5° |
| H22 | C16 | C17 | H25 | 60.2° | 53.2° |
| H23 | C16 | C17 | H24 | 60.8° | 172.0° |
| H23 | C16 | C17 | H25 | 58.9° | 67.3° |
| H24 | C17 | C18 | H26 | 40.6° | 49.9° |
| H24 | C17 | C18 | H27 | 159.1° | 169.5° |
| H25 | C17 | C18 | H26 | 79.2° | 70.7° |
| H25 | C17 | C18 | H27 | 39.4° | 48.9° |
| H28 | C | H29 | H30 | 120.0° | 120.0° |
