A1BVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C18 | sing | 1.36Å | 1.40Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | C11 | sing | 1.36Å | 1.41Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C06 | sing | 1.51Å | 1.57Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.59Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C07 | C02 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | sing | 1.53Å | 1.54Å | |
| C04 | C23 | sing | 1.53Å | 1.55Å | |
| C04 | C22 | sing | 1.53Å | 1.55Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| O14 | H25 | sing | 0.97Å | 0.95Å | |
| O21 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C18 | C19 | 120.3° | 120.1° |
| O21 | C18 | C17 | 119.7° | 120.0° |
| C18 | O21 | H26 | 109.5° | 114.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | C17 | 120.0° | 119.8° |
| C18 | C19 | H21 | 119.8° | 120.0° |
| C19 | C20 | C15 | 119.9° | 120.1° |
| C19 | C20 | H4 | 120.1° | 120.0° |
| C20 | C19 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | H3 | 120.2° | 120.0° |
| C20 | C15 | C16 | 119.2° | 120.1° |
| C20 | C15 | C06 | 123.3° | 120.0° |
| C15 | C20 | H4 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.8° | 120.1° |
| C16 | C17 | H3 | 120.1° | 120.0° |
| C17 | C16 | H20 | 119.6° | 120.0° |
| O14 | C11 | C12 | 120.1° | 120.0° |
| O14 | C11 | C10 | 120.2° | 120.1° |
| C11 | O14 | H25 | 109.5° | 114.0° |
| C12 | C11 | C10 | 119.8° | 119.9° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C11 | C12 | H19 | 120.0° | 120.0° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C11 | C10 | H1 | 119.9° | 120.0° |
| C16 | C15 | C06 | 117.4° | 119.9° |
| C15 | C16 | H20 | 119.6° | 120.0° |
| C15 | C06 | C08 | 84.4° | 109.5° |
| C15 | C06 | C07 | 86.0° | 109.5° |
| C15 | C06 | C05 | 113.7° | 109.5° |
| C12 | C13 | C08 | 120.8° | 120.0° |
| C12 | C13 | H2 | 119.6° | 120.0° |
| C13 | C12 | H19 | 120.0° | 120.0° |
| C10 | C09 | C08 | 120.5° | 120.1° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C10 | C09 | H18 | 119.7° | 119.9° |
| C13 | C08 | C09 | 118.7° | 120.1° |
| C13 | C08 | C06 | 118.6° | 119.9° |
| C08 | C13 | H2 | 119.6° | 119.9° |
| C09 | C08 | C06 | 122.5° | 120.0° |
| C08 | C09 | H18 | 119.8° | 120.0° |
| C08 | C06 | C07 | 135.3° | 109.5° |
| C08 | C06 | C05 | 112.0° | 109.5° |
| C06 | C07 | C02 | 114.3° | 109.5° |
| C07 | C06 | C05 | 111.8° | 109.5° |
| C06 | C07 | H16 | 108.3° | 109.5° |
| C06 | C07 | H17 | 108.2° | 109.5° |
| C07 | C02 | C01 | 109.3° | 109.5° |
| C07 | C02 | C03 | 113.3° | 109.4° |
| C07 | C02 | H11 | 108.4° | 109.5° |
| C02 | C07 | H16 | 108.3° | 109.4° |
| C02 | C07 | H17 | 108.3° | 109.4° |
| C06 | C05 | C04 | 114.0° | 109.5° |
| C06 | C05 | H14 | 108.3° | 109.5° |
| C06 | C05 | H15 | 108.3° | 109.5° |
| C01 | C02 | C03 | 109.2° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.4° | 109.5° |
| C02 | C01 | H10 | 109.4° | 109.5° |
| C01 | C02 | H11 | 108.2° | 109.5° |
| C02 | C03 | C04 | 113.9° | 109.5° |
| C03 | C02 | H11 | 108.3° | 109.4° |
| C02 | C03 | H12 | 108.3° | 109.5° |
| C02 | C03 | H13 | 108.4° | 109.5° |
| C05 | C04 | C03 | 113.7° | 109.5° |
| C05 | C04 | C23 | 107.8° | 109.4° |
| C05 | C04 | C22 | 109.0° | 109.4° |
| C04 | C05 | H14 | 108.3° | 109.5° |
| C04 | C05 | H15 | 108.3° | 109.5° |
| C03 | C04 | C23 | 108.3° | 109.5° |
| C03 | C04 | C22 | 109.0° | 109.5° |
| C04 | C03 | H12 | 108.4° | 109.5° |
| C04 | C03 | H13 | 108.3° | 109.5° |
| C23 | C04 | C22 | 108.9° | 109.5° |
| C04 | C23 | H22 | 109.5° | 109.5° |
| C04 | C23 | H23 | 109.4° | 109.5° |
| C04 | C23 | H24 | 109.5° | 109.4° |
| C04 | C22 | H5 | 109.5° | 109.5° |
| C04 | C22 | H6 | 109.5° | 109.5° |
| C04 | C22 | H7 | 109.5° | 109.4° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H5 | C22 | H7 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H12 | C03 | H13 | 109.4° | 109.4° |
| H14 | C05 | H15 | 109.5° | 109.5° |
| H16 | C07 | H17 | 109.4° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.5° |
| H22 | C23 | H24 | 109.5° | 109.4° |
| H23 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C18 | C19 | C17 | 179.8° | 179.4° |
| O21 | C18 | C19 | C20 | 179.9° | 179.7° |
| O21 | C18 | C17 | C16 | 179.9° | 180.0° |
| O21 | C18 | C17 | H3 | 0.1° | 0.6° |
| O21 | C18 | C19 | H21 | 0.1° | 0.6° |
| C18 | C19 | C20 | H21 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 1.4° | 0.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.6° |
| C19 | C18 | C17 | H3 | 179.6° | 180.0° |
| C18 | C19 | C20 | H4 | 178.7° | 179.9° |
| C19 | C18 | O21 | H26 | 180.0° | 90.5° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C15 | H4 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 2.8° | 0.0° |
| C19 | C20 | C15 | C06 | 178.2° | 179.7° |
| C18 | C17 | C16 | H3 | 180.0° | 179.4° |
| C18 | C17 | C16 | C15 | 1.8° | 0.6° |
| C18 | C17 | C16 | H20 | 178.2° | 179.4° |
| C17 | C18 | C19 | H21 | 179.9° | 180.0° |
| C17 | C18 | O21 | H26 | 0.2° | 90.0° |
| C20 | C15 | C16 | C17 | 3.0° | 0.3° |
| C20 | C15 | C16 | C06 | 175.7° | 179.7° |
| C20 | C15 | C06 | C08 | 68.8° | 110.8° |
| C20 | C15 | C06 | C07 | 67.5° | 9.2° |
| C20 | C15 | C06 | C05 | 179.6° | 129.2° |
| C20 | C15 | C16 | H20 | 176.9° | 179.7° |
| C15 | C20 | C19 | H21 | 178.6° | 179.7° |
| C17 | C16 | C15 | H20 | 180.0° | 180.0° |
| C17 | C16 | C15 | C06 | 178.7° | 180.0° |
| O14 | C11 | C12 | C10 | 180.0° | 180.0° |
| O14 | C11 | C12 | C13 | 179.9° | 180.0° |
| O14 | C11 | C10 | C09 | 179.8° | 180.0° |
| O14 | C11 | C10 | H1 | 0.2° | 0.3° |
| O14 | C11 | C12 | H19 | 0.1° | 0.1° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C12 | C13 | C08 | 1.4° | 0.3° |
| C12 | C11 | C10 | H1 | 179.8° | 179.7° |
| C11 | C12 | C13 | H2 | 178.6° | 179.7° |
| C12 | C11 | O14 | H25 | 180.0° | 90.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 1.6° | 0.3° |
| C11 | C10 | C09 | H18 | 178.4° | 179.8° |
| C10 | C11 | C12 | H19 | 179.9° | 180.0° |
| C10 | C11 | O14 | H25 | 0.0° | 90.0° |
| C16 | C15 | C06 | C08 | 115.7° | 68.9° |
| C16 | C15 | C06 | C07 | 108.0° | 171.1° |
| C16 | C15 | C06 | C05 | 4.1° | 51.1° |
| C15 | C16 | C17 | H3 | 178.2° | 180.0° |
| C16 | C15 | C20 | H4 | 177.2° | 180.0° |
| C15 | C06 | C08 | C13 | 116.4° | 54.6° |
| C15 | C06 | C08 | C09 | 67.7° | 125.3° |
| C15 | C06 | C08 | C07 | 78.6° | 120.0° |
| C15 | C06 | C08 | C05 | 113.3° | 120.0° |
| C15 | C06 | C07 | C05 | 114.0° | 120.0° |
| C15 | C06 | C07 | C02 | 164.7° | 59.9° |
| C15 | C06 | C05 | C04 | 144.8° | 60.0° |
| C06 | C15 | C20 | H4 | 1.8° | 0.3° |
| C15 | C06 | C05 | H14 | 94.6° | 60.0° |
| C15 | C06 | C05 | H15 | 24.1° | 180.0° |
| C15 | C06 | C07 | H16 | 44.0° | 179.9° |
| C15 | C06 | C07 | H17 | 74.6° | 60.0° |
| C06 | C15 | C16 | H20 | 1.3° | 0.0° |
| C12 | C13 | C08 | H2 | 180.0° | 179.4° |
| C12 | C13 | C08 | C09 | 2.8° | 0.6° |
| C12 | C13 | C08 | C06 | 178.8° | 179.4° |
| C10 | C09 | C08 | C13 | 2.9° | 0.6° |
| C10 | C09 | C08 | H18 | 180.0° | 179.9° |
| C10 | C09 | C08 | C06 | 178.7° | 179.4° |
| C13 | C08 | C09 | C06 | 175.9° | 179.9° |
| C13 | C08 | C06 | C07 | 37.8° | 65.4° |
| C13 | C08 | C06 | C05 | 130.3° | 174.7° |
| C13 | C08 | C09 | H18 | 177.1° | 179.5° |
| C08 | C13 | C12 | H19 | 178.6° | 179.7° |
| C09 | C08 | C06 | C07 | 146.3° | 114.7° |
| C09 | C08 | C06 | C05 | 45.6° | 5.3° |
| C08 | C09 | C10 | H1 | 178.4° | 180.0° |
| C09 | C08 | C13 | H2 | 177.3° | 180.0° |
| C08 | C06 | C07 | C05 | 168.1° | 120.0° |
| C08 | C06 | C07 | C02 | 117.4° | 180.0° |
| C08 | C06 | C05 | C04 | 121.7° | 179.9° |
| C06 | C08 | C13 | H2 | 1.2° | 0.0° |
| C08 | C06 | C05 | H14 | 1.0° | 60.0° |
| C08 | C06 | C05 | H15 | 117.7° | 60.0° |
| C08 | C06 | C07 | H16 | 121.9° | 60.0° |
| C08 | C06 | C07 | H17 | 3.3° | 60.1° |
| C06 | C08 | C09 | H18 | 1.3° | 0.5° |
| C06 | C07 | C02 | H16 | 120.7° | 120.0° |
| C06 | C07 | C02 | H17 | 120.7° | 120.0° |
| C06 | C07 | C02 | C01 | 118.7° | 180.0° |
| C06 | C07 | C02 | C03 | 3.3° | 60.0° |
| C07 | C06 | C05 | C04 | 49.3° | 60.0° |
| C06 | C07 | C02 | H11 | 123.6° | 60.0° |
| C07 | C06 | C05 | H14 | 170.0° | 180.0° |
| C07 | C06 | C05 | H15 | 71.3° | 60.0° |
| C06 | C07 | H16 | H17 | 117.8° | 120.1° |
| C02 | C07 | C06 | C05 | 50.7° | 60.0° |
| C07 | C02 | C01 | C03 | 124.5° | 120.0° |
| C07 | C02 | C01 | H11 | 117.8° | 120.1° |
| C07 | C02 | C03 | H11 | 120.3° | 120.0° |
| C07 | C02 | C03 | C04 | 45.7° | 60.0° |
| C07 | C02 | C01 | H8 | 180.0° | 180.0° |
| C07 | C02 | C01 | H9 | 60.0° | 60.0° |
| C07 | C02 | C01 | H10 | 60.0° | 60.0° |
| C07 | C02 | C03 | H12 | 166.4° | 180.0° |
| C07 | C02 | C03 | H13 | 75.0° | 60.0° |
| C02 | C07 | H16 | H17 | 117.8° | 119.9° |
| C06 | C05 | C04 | H14 | 120.7° | 120.0° |
| C06 | C05 | C04 | H15 | 120.7° | 120.0° |
| C06 | C05 | C04 | C03 | 1.1° | 60.0° |
| C06 | C05 | C04 | C23 | 121.1° | 60.0° |
| C06 | C05 | C04 | C22 | 120.8° | 180.0° |
| C06 | C05 | H14 | H15 | 117.9° | 120.0° |
| C05 | C06 | C07 | H16 | 70.0° | 60.0° |
| C05 | C06 | C07 | H17 | 171.4° | 180.0° |
| C01 | C02 | C03 | H11 | 117.7° | 120.0° |
| C01 | C02 | C03 | C04 | 167.7° | 180.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 71.6° | 60.0° |
| C01 | C02 | C03 | H13 | 47.1° | 60.0° |
| C01 | C02 | C07 | H16 | 120.6° | 60.0° |
| C01 | C02 | C07 | H17 | 2.0° | 60.0° |
| C02 | C03 | C04 | C05 | 47.1° | 60.0° |
| C02 | C03 | C04 | H12 | 120.7° | 120.1° |
| C02 | C03 | C04 | H13 | 120.7° | 120.0° |
| C02 | C03 | C04 | C23 | 72.7° | 60.0° |
| C02 | C03 | C04 | C22 | 168.9° | 180.0° |
| C03 | C02 | C01 | H8 | 55.6° | 60.0° |
| C03 | C02 | C01 | H9 | 175.6° | 180.0° |
| C03 | C02 | C01 | H10 | 64.5° | 60.0° |
| C02 | C03 | H12 | H13 | 118.0° | 120.0° |
| C03 | C02 | C07 | H16 | 117.4° | 60.0° |
| C03 | C02 | C07 | H17 | 124.0° | 180.0° |
| C05 | C04 | C03 | C23 | 119.8° | 120.0° |
| C05 | C04 | C03 | C22 | 121.8° | 120.0° |
| C05 | C04 | C23 | C22 | 118.1° | 119.9° |
| C05 | C04 | C22 | H5 | 180.0° | 60.1° |
| C05 | C04 | C22 | H6 | 60.0° | 60.0° |
| C05 | C04 | C22 | H7 | 60.0° | 179.9° |
| C05 | C04 | C03 | H12 | 167.7° | 180.0° |
| C05 | C04 | C03 | H13 | 73.6° | 60.0° |
| C04 | C05 | H14 | H15 | 118.0° | 120.0° |
| C05 | C04 | C23 | H22 | 180.0° | 163.6° |
| C05 | C04 | C23 | H23 | 60.0° | 43.5° |
| C05 | C04 | C23 | H24 | 60.0° | 76.5° |
| C03 | C04 | C23 | C22 | 118.4° | 120.0° |
| C03 | C04 | C22 | H5 | 55.4° | 60.0° |
| C03 | C04 | C22 | H6 | 64.6° | 180.0° |
| C03 | C04 | C22 | H7 | 175.4° | 60.0° |
| C04 | C03 | C02 | H11 | 74.6° | 60.0° |
| C04 | C03 | H12 | H13 | 118.0° | 120.0° |
| C03 | C04 | C05 | H14 | 121.7° | 180.0° |
| C03 | C04 | C05 | H15 | 119.6° | 60.0° |
| C03 | C04 | C23 | H22 | 56.6° | 76.4° |
| C03 | C04 | C23 | H23 | 176.6° | 163.5° |
| C03 | C04 | C23 | H24 | 63.4° | 43.5° |
| C23 | C04 | C22 | H5 | 62.6° | 180.0° |
| C23 | C04 | C22 | H6 | 177.4° | 59.9° |
| C23 | C04 | C22 | H7 | 57.4° | 60.0° |
| C23 | C04 | C03 | H12 | 47.9° | 60.1° |
| C23 | C04 | C03 | H13 | 166.6° | 180.0° |
| C23 | C04 | C05 | H14 | 118.2° | 60.0° |
| C23 | C04 | C05 | H15 | 0.5° | 180.0° |
| C04 | C23 | H22 | H23 | 120.0° | 120.1° |
| C04 | C23 | H22 | H24 | 120.0° | 119.9° |
| C04 | C23 | H23 | H24 | 120.0° | 120.0° |
| C04 | C22 | H5 | H6 | 120.0° | 120.0° |
| C04 | C22 | H5 | H7 | 120.0° | 120.0° |
| C04 | C22 | H6 | H7 | 120.0° | 119.9° |
| C22 | C04 | C03 | H12 | 70.5° | 60.0° |
| C22 | C04 | C03 | H13 | 48.2° | 60.0° |
| C22 | C04 | C05 | H14 | 0.1° | 60.0° |
| C22 | C04 | C05 | H15 | 118.6° | 60.0° |
| C22 | C04 | C23 | H22 | 61.9° | 43.6° |
| C22 | C04 | C23 | H23 | 58.1° | 76.5° |
| C22 | C04 | C23 | H24 | 178.1° | 163.5° |
| H1 | C10 | C09 | H18 | 1.6° | 0.1° |
| H2 | C13 | C12 | H19 | 1.4° | 0.3° |
| H3 | C17 | C16 | H20 | 1.9° | 0.0° |
| H4 | C20 | C19 | H21 | 1.4° | 0.4° |
| H5 | C22 | H6 | H7 | 119.9° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H8 | C01 | C02 | H11 | 62.2° | 59.9° |
| H9 | C01 | C02 | H11 | 57.8° | 60.0° |
| H10 | C01 | C02 | H11 | 177.8° | 180.0° |
| H11 | C02 | C03 | H12 | 46.1° | 60.0° |
| H11 | C02 | C03 | H13 | 164.8° | 180.0° |
| H11 | C02 | C07 | H16 | 2.8° | 180.0° |
| H11 | C02 | C07 | H17 | 115.7° | 60.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
