A1BWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | sing | 1.36Å | 1.41Å | |
| C14 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.41Å | |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.56Å | |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C08 | sing | 1.51Å | 1.56Å | |
| C07 | C08 | sing | 1.53Å | 1.54Å | |
| C07 | C04 | sing | 1.53Å | 1.54Å | |
| C08 | C23 | sing | 1.53Å | 1.54Å | |
| C06 | C04 | sing | 1.53Å | 1.55Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C23 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| O13 | H25 | sing | 0.97Å | 0.95Å | |
| O20 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C14 | 120.2° | 120.1° |
| O13 | C12 | C11 | 119.8° | 120.0° |
| C12 | O13 | H25 | 109.5° | 114.0° |
| C12 | C14 | C15 | 120.3° | 120.0° |
| C14 | C12 | C11 | 120.1° | 119.9° |
| C12 | C14 | H17 | 119.8° | 120.0° |
| C14 | C15 | C09 | 119.8° | 120.1° |
| C15 | C14 | H17 | 119.9° | 120.0° |
| C14 | C15 | H18 | 120.1° | 120.0° |
| C12 | C11 | C10 | 119.6° | 119.9° |
| C12 | C11 | H16 | 120.2° | 120.0° |
| C15 | C09 | C10 | 119.7° | 120.1° |
| C15 | C09 | C08 | 121.8° | 120.0° |
| C09 | C15 | H18 | 120.1° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.0° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C11 | H16 | 120.2° | 120.0° |
| O20 | C19 | C18 | 119.7° | 120.0° |
| O20 | C19 | C21 | 120.3° | 120.1° |
| C19 | O20 | H26 | 109.5° | 114.0° |
| C10 | C09 | C08 | 118.4° | 119.9° |
| C09 | C10 | H1 | 119.7° | 119.9° |
| C09 | C08 | C16 | 92.1° | 109.5° |
| C09 | C08 | C07 | 103.4° | 109.4° |
| C09 | C08 | C23 | 139.2° | 109.5° |
| C18 | C19 | C21 | 120.0° | 119.9° |
| C19 | C18 | C17 | 119.8° | 119.9° |
| C19 | C18 | H20 | 120.1° | 120.1° |
| C19 | C21 | C22 | 120.2° | 120.0° |
| C19 | C21 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.5° | 120.1° |
| C18 | C17 | H19 | 119.7° | 119.9° |
| C17 | C18 | H20 | 120.1° | 120.0° |
| C21 | C22 | C16 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C17 | C16 | C22 | 119.5° | 120.1° |
| C17 | C16 | C08 | 118.1° | 120.0° |
| C16 | C17 | H19 | 119.7° | 120.0° |
| C22 | C16 | C08 | 122.3° | 120.0° |
| C16 | C22 | H22 | 120.0° | 119.9° |
| C16 | C08 | C07 | 121.3° | 109.5° |
| C16 | C08 | C23 | 88.8° | 109.5° |
| C08 | C07 | C04 | 114.8° | 109.5° |
| C07 | C08 | C23 | 110.7° | 109.5° |
| C08 | C07 | H14 | 108.1° | 109.4° |
| C08 | C07 | H15 | 108.1° | 109.5° |
| C07 | C04 | C06 | 107.8° | 109.5° |
| C07 | C04 | C05 | 108.5° | 109.5° |
| C07 | C04 | C03 | 115.1° | 109.5° |
| C04 | C07 | H14 | 108.1° | 109.5° |
| C04 | C07 | H15 | 108.1° | 109.5° |
| C08 | C23 | C02 | 107.8° | 109.5° |
| C08 | C23 | H23 | 109.9° | 109.5° |
| C08 | C23 | H24 | 109.9° | 109.5° |
| C06 | C04 | C05 | 108.6° | 109.5° |
| C06 | C04 | C03 | 108.3° | 109.5° |
| C04 | C06 | H11 | 109.5° | 109.5° |
| C04 | C06 | H12 | 109.5° | 109.5° |
| C04 | C06 | H13 | 109.5° | 109.5° |
| C05 | C04 | C03 | 108.5° | 109.5° |
| C04 | C05 | H8 | 109.5° | 109.5° |
| C04 | C05 | H9 | 109.5° | 109.5° |
| C04 | C05 | H10 | 109.5° | 109.5° |
| C04 | C03 | C02 | 113.1° | 109.5° |
| C04 | C03 | H6 | 108.5° | 109.5° |
| C04 | C03 | H7 | 108.5° | 109.5° |
| C23 | C02 | C03 | 109.4° | 109.5° |
| C23 | C02 | C01 | 110.3° | 109.5° |
| C23 | C02 | H5 | 109.0° | 109.4° |
| C02 | C23 | H23 | 109.9° | 109.5° |
| C02 | C23 | H24 | 109.9° | 109.4° |
| C03 | C02 | C01 | 110.4° | 109.5° |
| C03 | C02 | H5 | 108.9° | 109.5° |
| C02 | C03 | H6 | 108.6° | 109.5° |
| C02 | C03 | H7 | 108.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C01 | C02 | H5 | 108.9° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H8 | C05 | H9 | 109.5° | 109.5° |
| H8 | C05 | H10 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.4° | 109.4° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H11 | C06 | H13 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C14 | C11 | 179.9° | 179.9° |
| O13 | C12 | C14 | C15 | 180.0° | 179.7° |
| O13 | C12 | C11 | C10 | 179.9° | 180.0° |
| O13 | C12 | C11 | H16 | 0.1° | 0.0° |
| O13 | C12 | C14 | H17 | 0.0° | 0.1° |
| C12 | C14 | C15 | H17 | 180.0° | 179.8° |
| C12 | C14 | C15 | C09 | 0.3° | 0.3° |
| C14 | C12 | C11 | C10 | 0.1° | 0.0° |
| C14 | C12 | C11 | H16 | 179.9° | 179.9° |
| C12 | C14 | C15 | H18 | 179.7° | 179.9° |
| C14 | C12 | O13 | H25 | 180.0° | 90.0° |
| C15 | C14 | C12 | C11 | 0.1° | 0.2° |
| C14 | C15 | C09 | H18 | 180.0° | 179.6° |
| C14 | C15 | C09 | C10 | 0.9° | 0.0° |
| C14 | C15 | C09 | C08 | 179.4° | 180.0° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.6° | 0.3° |
| C12 | C11 | C10 | H1 | 179.4° | 180.0° |
| C11 | C12 | C14 | H17 | 179.9° | 180.0° |
| C11 | C12 | O13 | H25 | 0.1° | 90.1° |
| C15 | C09 | C10 | C11 | 1.0° | 0.2° |
| C15 | C09 | C10 | C08 | 178.6° | 180.0° |
| C15 | C09 | C08 | C16 | 72.6° | 69.0° |
| C15 | C09 | C08 | C07 | 50.3° | 50.9° |
| C15 | C09 | C08 | C23 | 163.3° | 170.9° |
| C15 | C09 | C10 | H1 | 179.0° | 179.9° |
| C09 | C15 | C14 | H17 | 179.6° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 179.6° | 179.8° |
| O20 | C19 | C18 | C21 | 180.0° | 180.0° |
| O20 | C19 | C18 | C17 | 180.0° | 179.9° |
| O20 | C19 | C21 | C22 | 179.9° | 179.8° |
| O20 | C19 | C18 | H20 | 0.0° | 0.0° |
| O20 | C19 | C21 | H21 | 0.1° | 0.0° |
| C10 | C09 | C08 | C16 | 108.8° | 111.0° |
| C10 | C09 | C08 | C07 | 128.3° | 129.1° |
| C10 | C09 | C08 | C23 | 18.1° | 9.1° |
| C09 | C10 | C11 | H16 | 179.4° | 179.7° |
| C10 | C09 | C15 | H18 | 179.1° | 179.7° |
| C09 | C08 | C16 | C17 | 113.9° | 54.9° |
| C09 | C08 | C16 | C22 | 67.1° | 125.4° |
| C09 | C08 | C16 | C07 | 107.1° | 119.9° |
| C09 | C08 | C16 | C23 | 139.2° | 120.0° |
| C09 | C08 | C07 | C23 | 157.3° | 120.0° |
| C09 | C08 | C07 | C04 | 108.9° | 60.0° |
| C09 | C08 | C23 | C02 | 82.2° | 60.0° |
| C08 | C09 | C10 | H1 | 0.4° | 0.1° |
| C09 | C08 | C07 | H14 | 11.8° | 180.0° |
| C09 | C08 | C07 | H15 | 130.3° | 60.0° |
| C08 | C09 | C15 | H18 | 0.6° | 0.3° |
| C09 | C08 | C23 | H23 | 158.1° | 60.0° |
| C09 | C08 | C23 | H24 | 37.6° | 180.0° |
| C19 | C18 | C17 | H20 | 180.0° | 179.9° |
| C18 | C19 | C21 | C22 | 0.1° | 0.2° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H19 | 179.7° | 180.0° |
| C18 | C19 | C21 | H21 | 179.9° | 180.0° |
| C18 | C19 | O20 | H26 | 180.0° | 90.0° |
| C21 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C21 | C22 | H21 | 180.0° | 179.8° |
| C19 | C21 | C22 | C16 | 0.4° | 0.5° |
| C21 | C19 | C18 | H20 | 180.0° | 180.0° |
| C19 | C21 | C22 | H22 | 179.6° | 180.0° |
| C21 | C19 | O20 | H26 | 0.0° | 90.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | C22 | 0.6° | 0.3° |
| C18 | C17 | C16 | C08 | 179.6° | 180.0° |
| C21 | C22 | C16 | C17 | 0.6° | 0.5° |
| C21 | C22 | C16 | H22 | 180.0° | 179.5° |
| C21 | C22 | C16 | C08 | 179.6° | 179.8° |
| C17 | C16 | C22 | C08 | 179.0° | 179.7° |
| C17 | C16 | C08 | C07 | 6.8° | 174.8° |
| C17 | C16 | C08 | C23 | 106.9° | 65.1° |
| C16 | C17 | C18 | H20 | 179.8° | 179.9° |
| C17 | C16 | C22 | H22 | 179.4° | 180.0° |
| C22 | C16 | C08 | C07 | 174.2° | 5.5° |
| C22 | C16 | C08 | C23 | 72.1° | 114.6° |
| C22 | C16 | C17 | H19 | 179.4° | 179.7° |
| C16 | C22 | C21 | H21 | 179.6° | 179.7° |
| C16 | C08 | C07 | C23 | 101.8° | 120.0° |
| C16 | C08 | C07 | C04 | 150.1° | 180.0° |
| C16 | C08 | C23 | C02 | 174.1° | 180.0° |
| C16 | C08 | C07 | H14 | 89.1° | 60.0° |
| C16 | C08 | C07 | H15 | 29.3° | 60.0° |
| C08 | C16 | C17 | H19 | 0.4° | 0.0° |
| C08 | C16 | C22 | H22 | 0.4° | 0.3° |
| C16 | C08 | C23 | H23 | 66.2° | 60.0° |
| C16 | C08 | C23 | H24 | 54.3° | 60.0° |
| C08 | C07 | C04 | H14 | 120.8° | 120.0° |
| C08 | C07 | C04 | H15 | 120.8° | 120.0° |
| C08 | C07 | C04 | C06 | 83.8° | 60.0° |
| C08 | C07 | C04 | C05 | 158.8° | 180.0° |
| C08 | C07 | C04 | C03 | 37.1° | 60.0° |
| C07 | C08 | C23 | C02 | 62.7° | 60.0° |
| C08 | C07 | H14 | H15 | 117.6° | 120.0° |
| C07 | C08 | C23 | H23 | 57.0° | 180.0° |
| C07 | C08 | C23 | H24 | 177.6° | 60.0° |
| C04 | C07 | C08 | C23 | 48.3° | 60.0° |
| C07 | C04 | C06 | C05 | 117.3° | 120.0° |
| C07 | C04 | C06 | C03 | 125.1° | 120.0° |
| C07 | C04 | C05 | C03 | 125.7° | 120.0° |
| C07 | C04 | C03 | C02 | 40.5° | 60.0° |
| C07 | C04 | C03 | H6 | 161.0° | 60.0° |
| C07 | C04 | C03 | H7 | 80.1° | 180.0° |
| C07 | C04 | C05 | H8 | 180.0° | 180.0° |
| C07 | C04 | C05 | H9 | 60.0° | 60.0° |
| C07 | C04 | C05 | H10 | 60.0° | 60.0° |
| C07 | C04 | C06 | H11 | 180.0° | 163.7° |
| C07 | C04 | C06 | H12 | 60.0° | 76.2° |
| C07 | C04 | C06 | H13 | 60.0° | 43.7° |
| C04 | C07 | H14 | H15 | 117.6° | 120.0° |
| C08 | C23 | C02 | H23 | 119.7° | 120.0° |
| C08 | C23 | C02 | H24 | 119.8° | 120.0° |
| C08 | C23 | C02 | C03 | 66.3° | 60.0° |
| C08 | C23 | C02 | C01 | 172.1° | 180.0° |
| C08 | C23 | C02 | H5 | 52.6° | 60.0° |
| C23 | C08 | C07 | H14 | 169.1° | 60.0° |
| C23 | C08 | C07 | H15 | 72.5° | 180.0° |
| C08 | C23 | H23 | H24 | 120.8° | 120.0° |
| C06 | C04 | C05 | C03 | 117.5° | 120.0° |
| C06 | C04 | C03 | C02 | 80.2° | 60.0° |
| C06 | C04 | C03 | H6 | 40.4° | 180.0° |
| C06 | C04 | C03 | H7 | 159.3° | 60.0° |
| C06 | C04 | C05 | H8 | 63.2° | 59.9° |
| C06 | C04 | C05 | H9 | 56.8° | 60.0° |
| C06 | C04 | C05 | H10 | 176.8° | 180.0° |
| C04 | C06 | H11 | H12 | 120.0° | 120.1° |
| C04 | C06 | H11 | H13 | 120.0° | 120.0° |
| C04 | C06 | H12 | H13 | 120.0° | 120.0° |
| C06 | C04 | C07 | H14 | 36.9° | 180.0° |
| C06 | C04 | C07 | H15 | 155.4° | 60.0° |
| C05 | C04 | C03 | C02 | 162.1° | 180.0° |
| C05 | C04 | C03 | H6 | 77.3° | 60.0° |
| C05 | C04 | C03 | H7 | 41.6° | 60.0° |
| C04 | C05 | H8 | H9 | 120.0° | 120.0° |
| C04 | C05 | H8 | H10 | 120.0° | 120.1° |
| C04 | C05 | H9 | H10 | 120.0° | 120.0° |
| C05 | C04 | C06 | H11 | 62.7° | 43.7° |
| C05 | C04 | C06 | H12 | 177.3° | 163.7° |
| C05 | C04 | C06 | H13 | 57.3° | 76.3° |
| C05 | C04 | C07 | H14 | 80.5° | 60.0° |
| C05 | C04 | C07 | H15 | 38.0° | 60.0° |
| C04 | C03 | C02 | C23 | 55.3° | 60.0° |
| C04 | C03 | C02 | H6 | 120.5° | 120.0° |
| C04 | C03 | C02 | H7 | 120.5° | 120.0° |
| C04 | C03 | C02 | C01 | 176.8° | 180.0° |
| C04 | C03 | C02 | H5 | 63.7° | 60.0° |
| C04 | C03 | H6 | H7 | 118.3° | 120.0° |
| C03 | C04 | C05 | H8 | 54.3° | 60.0° |
| C03 | C04 | C05 | H9 | 174.3° | 180.0° |
| C03 | C04 | C05 | H10 | 65.7° | 60.1° |
| C03 | C04 | C06 | H11 | 54.9° | 76.3° |
| C03 | C04 | C06 | H12 | 65.1° | 43.8° |
| C03 | C04 | C06 | H13 | 174.9° | 163.7° |
| C03 | C04 | C07 | H14 | 157.8° | 60.0° |
| C03 | C04 | C07 | H15 | 83.7° | 180.0° |
| C23 | C02 | C03 | C01 | 121.6° | 120.0° |
| C23 | C02 | C03 | H5 | 119.0° | 120.0° |
| C23 | C02 | C01 | H5 | 119.5° | 119.9° |
| C23 | C02 | C01 | H2 | 180.0° | 60.0° |
| C23 | C02 | C01 | H3 | 60.0° | 59.9° |
| C23 | C02 | C01 | H4 | 60.0° | 180.0° |
| C23 | C02 | C03 | H6 | 175.8° | 60.0° |
| C23 | C02 | C03 | H7 | 65.2° | 180.0° |
| C02 | C23 | H23 | H24 | 120.8° | 119.9° |
| C03 | C02 | C01 | H5 | 119.5° | 120.1° |
| C03 | C02 | C01 | H2 | 59.0° | 60.0° |
| C03 | C02 | C01 | H3 | 61.0° | 179.9° |
| C03 | C02 | C01 | H4 | 179.0° | 60.0° |
| C02 | C03 | H6 | H7 | 118.3° | 120.0° |
| C03 | C02 | C23 | H23 | 53.4° | 180.0° |
| C03 | C02 | C23 | H24 | 173.9° | 60.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H6 | 62.6° | 60.0° |
| C01 | C02 | C03 | H7 | 56.3° | 60.0° |
| C01 | C02 | C23 | H23 | 68.2° | 60.0° |
| C01 | C02 | C23 | H24 | 52.3° | 60.0° |
| H1 | C10 | C11 | H16 | 0.6° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C02 | H5 | 60.5° | 179.9° |
| H3 | C01 | C02 | H5 | 179.6° | 60.0° |
| H4 | C01 | C02 | H5 | 59.6° | 60.1° |
| H5 | C02 | C03 | H6 | 56.8° | 180.0° |
| H5 | C02 | C03 | H7 | 175.8° | 60.0° |
| H5 | C02 | C23 | H23 | 172.3° | 60.0° |
| H5 | C02 | C23 | H24 | 67.1° | 179.9° |
| H8 | C05 | H9 | H10 | 120.0° | 120.0° |
| H11 | C06 | H12 | H13 | 120.0° | 120.0° |
| H17 | C14 | C15 | H18 | 0.3° | 0.3° |
| H19 | C17 | C18 | H20 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.2° |
