A1EOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR09 | C08 | sing | 1.89Å | 1.94Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C08 | C02 | sing | 1.40Å | 1.49Å | |
| C08 | C07 | doub | 1.35Å | 1.53Å | |
| C02 | C03 | doub | 1.37Å | 1.49Å | |
| C07 | N06 | sing | 1.36Å | 1.48Å | |
| C03 | N18 | sing | 1.40Å | 1.46Å | |
| C03 | C04 | sing | 1.41Å | 1.53Å | |
| N18 | C19 | sing | 1.35Å | 1.45Å | |
| N06 | C04 | sing | 1.35Å | 1.49Å | |
| N06 | C10 | sing | 1.46Å | 1.45Å | |
| C04 | O05 | doub | 1.22Å | 1.18Å | |
| C22 | C23 | sing | 1.50Å | 1.53Å | |
| C22 | C21 | sing | 1.54Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C23 | C24 | sing | 1.54Å | 1.53Å | |
| C19 | C21 | sing | 1.51Å | 1.53Å | |
| C19 | O20 | doub | 1.21Å | 1.18Å | |
| C21 | C27 | sing | 1.46Å | 1.53Å | |
| C24 | C25 | sing | 1.54Å | 1.52Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.54Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| N18 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR09 | C08 | C02 | 120.1° | 120.0° |
| BR09 | C08 | C07 | 119.9° | 120.0° |
| C01 | C02 | C08 | 120.1° | 120.4° |
| C01 | C02 | C03 | 120.1° | 120.4° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.4° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C08 | C07 | 120.1° | 120.0° |
| C08 | C02 | C03 | 119.8° | 119.2° |
| C08 | C07 | N06 | 120.3° | 120.9° |
| C08 | C07 | H10 | 119.9° | 119.5° |
| C02 | C03 | N18 | 120.4° | 120.4° |
| C02 | C03 | C04 | 119.8° | 119.2° |
| C07 | N06 | C04 | 119.6° | 120.8° |
| C07 | N06 | C10 | 119.5° | 119.6° |
| N06 | C07 | H10 | 119.8° | 119.6° |
| N18 | C03 | C04 | 119.8° | 120.4° |
| C03 | N18 | C19 | 119.4° | 120.0° |
| C03 | N18 | H24 | 120.3° | 120.0° |
| C03 | C04 | N06 | 120.4° | 120.0° |
| C03 | C04 | O05 | 119.0° | 120.0° |
| N18 | C19 | C21 | 121.0° | 120.0° |
| N18 | C19 | O20 | 120.3° | 120.0° |
| C19 | N18 | H24 | 120.3° | 120.0° |
| C04 | N06 | C10 | 120.9° | 119.6° |
| N06 | C04 | O05 | 120.5° | 120.0° |
| N06 | C10 | C11 | 109.3° | 109.5° |
| N06 | C10 | H1 | 109.5° | 109.5° |
| N06 | C10 | H2 | 109.5° | 109.4° |
| C23 | C22 | C21 | 112.1° | 108.5° |
| C22 | C23 | C24 | 113.8° | 112.5° |
| C23 | C22 | H12 | 108.8° | 109.6° |
| C23 | C22 | H13 | 108.8° | 109.6° |
| C22 | C23 | H14 | 108.4° | 108.9° |
| C22 | C23 | H15 | 108.4° | 108.9° |
| C22 | C21 | C19 | 109.6° | 108.9° |
| C22 | C21 | C27 | 112.8° | 112.4° |
| C22 | C21 | H6 | 108.8° | 108.8° |
| C21 | C22 | H12 | 108.8° | 109.6° |
| C21 | C22 | H13 | 108.8° | 109.7° |
| C10 | C11 | C16 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H1 | 109.6° | 109.5° |
| C11 | C10 | H2 | 109.5° | 109.4° |
| C23 | C24 | C25 | 113.1° | 112.8° |
| C24 | C23 | H14 | 108.4° | 108.9° |
| C24 | C23 | H15 | 108.3° | 108.9° |
| C23 | C24 | H16 | 108.6° | 108.8° |
| C23 | C24 | H17 | 108.6° | 108.8° |
| C21 | C19 | O20 | 118.8° | 120.0° |
| C19 | C21 | C27 | 108.2° | 108.9° |
| C19 | C21 | H6 | 108.7° | 108.8° |
| C21 | C27 | C26 | 113.2° | 112.4° |
| C27 | C21 | H6 | 108.7° | 108.9° |
| C21 | C27 | H22 | 108.5° | 108.9° |
| C21 | C27 | H23 | 108.5° | 108.9° |
| C24 | C25 | C26 | 113.1° | 112.5° |
| C25 | C24 | H16 | 108.6° | 108.8° |
| C25 | C24 | H17 | 108.6° | 108.9° |
| C24 | C25 | H18 | 108.6° | 108.9° |
| C24 | C25 | H19 | 108.5° | 108.9° |
| C16 | C11 | C12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.1° |
| C11 | C16 | H5 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H11 | 120.0° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H4 | 120.1° | 120.0° |
| C15 | C16 | H5 | 120.0° | 120.0° |
| C27 | C26 | C25 | 113.0° | 108.5° |
| C27 | C26 | H20 | 108.6° | 109.6° |
| C27 | C26 | H21 | 108.6° | 109.8° |
| C26 | C27 | H22 | 108.5° | 108.9° |
| C26 | C27 | H23 | 108.5° | 109.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H11 | 120.0° | 120.0° |
| C26 | C25 | H18 | 108.6° | 108.8° |
| C26 | C25 | H19 | 108.5° | 108.9° |
| C25 | C26 | H20 | 108.6° | 109.6° |
| C25 | C26 | H21 | 108.6° | 109.6° |
| C15 | C14 | C13 | 120.1° | 119.9° |
| C15 | C14 | F17 | 120.3° | 120.0° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| C13 | C14 | F17 | 119.6° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.8° |
| H14 | C23 | H15 | 109.4° | 108.7° |
| H16 | C24 | H17 | 109.5° | 108.7° |
| H18 | C25 | H19 | 109.5° | 108.8° |
| H20 | C26 | H21 | 109.5° | 109.6° |
| H22 | C27 | H23 | 109.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR09 | C08 | C02 | C01 | 0.1° | 0.0° |
| BR09 | C08 | C02 | C07 | 180.0° | 180.0° |
| BR09 | C08 | C02 | C03 | 180.0° | 179.7° |
| BR09 | C08 | C07 | N06 | 180.0° | 179.9° |
| BR09 | C08 | C07 | H10 | 0.0° | 0.3° |
| C01 | C02 | C08 | C03 | 179.9° | 179.7° |
| C01 | C02 | C08 | C07 | 179.9° | 180.0° |
| C01 | C02 | C03 | N18 | 0.2° | 0.0° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C08 | C07 | N06 | 0.0° | 0.0° |
| C08 | C02 | C03 | N18 | 179.9° | 179.8° |
| C08 | C02 | C03 | C04 | 0.1° | 0.2° |
| C08 | C02 | C01 | H7 | 180.0° | 90.3° |
| C08 | C02 | C01 | H8 | 60.0° | 29.7° |
| C08 | C02 | C01 | H9 | 60.0° | 149.7° |
| C02 | C08 | C07 | H10 | 180.0° | 179.8° |
| C07 | C08 | C02 | C03 | 0.1° | 0.2° |
| C08 | C07 | N06 | H10 | 180.0° | 179.8° |
| C08 | C07 | N06 | C04 | 0.0° | 0.2° |
| C08 | C07 | N06 | C10 | 179.9° | 180.0° |
| C02 | C03 | N18 | C04 | 179.9° | 180.0° |
| C02 | C03 | N18 | C19 | 124.7° | 121.4° |
| C02 | C03 | C04 | N06 | 0.0° | 0.0° |
| C02 | C03 | C04 | O05 | 179.9° | 180.0° |
| C03 | C02 | C01 | H7 | 0.1° | 90.0° |
| C03 | C02 | C01 | H8 | 119.9° | 150.0° |
| C03 | C02 | C01 | H9 | 120.1° | 30.0° |
| C02 | C03 | N18 | H24 | 55.3° | 58.6° |
| C07 | N06 | C04 | C03 | 0.0° | 0.2° |
| C07 | N06 | C04 | C10 | 179.9° | 179.8° |
| C07 | N06 | C04 | O05 | 179.8° | 179.8° |
| C07 | N06 | C10 | C11 | 124.8° | 90.0° |
| C07 | N06 | C10 | H1 | 4.8° | 30.1° |
| C07 | N06 | C10 | H2 | 115.2° | 150.0° |
| C03 | N18 | C19 | H24 | 180.0° | 180.0° |
| N18 | C03 | C04 | N06 | 179.9° | 180.0° |
| N18 | C03 | C04 | O05 | 0.3° | 0.0° |
| C03 | N18 | C19 | C21 | 180.0° | 175.0° |
| C03 | N18 | C19 | O20 | 0.2° | 4.9° |
| C04 | C03 | N18 | C19 | 55.2° | 58.6° |
| C03 | C04 | N06 | O05 | 179.8° | 180.0° |
| C03 | C04 | N06 | C10 | 179.9° | 180.0° |
| C04 | C03 | N18 | H24 | 124.8° | 121.4° |
| N18 | C19 | C21 | C22 | 7.9° | 57.1° |
| N18 | C19 | C21 | O20 | 179.8° | 179.9° |
| N18 | C19 | C21 | C27 | 115.5° | 180.0° |
| N18 | C19 | C21 | H6 | 126.7° | 61.5° |
| C04 | N06 | C10 | C11 | 55.1° | 90.2° |
| C04 | N06 | C10 | H1 | 175.1° | 149.7° |
| C04 | N06 | C10 | H2 | 64.9° | 29.8° |
| C04 | N06 | C07 | H10 | 180.0° | 180.0° |
| C10 | N06 | C04 | O05 | 0.3° | 0.0° |
| N06 | C10 | C11 | H1 | 120.0° | 120.0° |
| N06 | C10 | C11 | H2 | 120.0° | 120.0° |
| N06 | C10 | C11 | C16 | 65.1° | 89.9° |
| N06 | C10 | C11 | C12 | 114.2° | 90.3° |
| N06 | C10 | H1 | H2 | 120.0° | 120.0° |
| C10 | N06 | C07 | H10 | 0.2° | 0.2° |
| C23 | C22 | C21 | H12 | 120.4° | 119.7° |
| C23 | C22 | C21 | H13 | 120.4° | 119.7° |
| C22 | C23 | C24 | H14 | 120.7° | 120.8° |
| C22 | C23 | C24 | H15 | 120.7° | 120.8° |
| C23 | C22 | C21 | C19 | 177.7° | 159.3° |
| C23 | C22 | C21 | C27 | 57.1° | 80.0° |
| C22 | C23 | C24 | C25 | 89.4° | 41.7° |
| C23 | C22 | C21 | H6 | 63.6° | 40.7° |
| C23 | C22 | H12 | H13 | 118.8° | 120.5° |
| C22 | C23 | H14 | H15 | 118.0° | 118.5° |
| C22 | C23 | C24 | H16 | 150.1° | 79.2° |
| C22 | C23 | C24 | H17 | 31.1° | 162.6° |
| C21 | C22 | C23 | C24 | 23.7° | 94.1° |
| C22 | C21 | C19 | C27 | 123.4° | 122.9° |
| C22 | C21 | C19 | H6 | 118.8° | 118.5° |
| C22 | C21 | C19 | O20 | 172.3° | 122.9° |
| C22 | C21 | C27 | H6 | 120.7° | 120.6° |
| C22 | C21 | C27 | C26 | 96.5° | 61.9° |
| C21 | C22 | H12 | H13 | 118.8° | 120.5° |
| C21 | C22 | C23 | H14 | 97.0° | 145.0° |
| C21 | C22 | C23 | H15 | 144.3° | 26.6° |
| C22 | C21 | C27 | H22 | 143.0° | 177.3° |
| C22 | C21 | C27 | H23 | 24.1° | 58.9° |
| C10 | C11 | C16 | C12 | 179.3° | 179.8° |
| C10 | C11 | C16 | C15 | 179.5° | 180.0° |
| C10 | C11 | C12 | C13 | 179.5° | 179.9° |
| C11 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C11 | C16 | H5 | 0.5° | 0.1° |
| C10 | C11 | C12 | H11 | 0.5° | 0.0° |
| C23 | C24 | C25 | H16 | 120.6° | 120.8° |
| C23 | C24 | C25 | H17 | 120.5° | 120.9° |
| C23 | C24 | C25 | C26 | 80.9° | 41.7° |
| C24 | C23 | C22 | H12 | 96.7° | 25.5° |
| C24 | C23 | C22 | H13 | 144.1° | 146.1° |
| C24 | C23 | H14 | H15 | 118.0° | 118.5° |
| C23 | C24 | H16 | H17 | 118.4° | 118.3° |
| C23 | C24 | C25 | H18 | 39.6° | 79.0° |
| C23 | C24 | C25 | H19 | 158.5° | 162.5° |
| C19 | C21 | C27 | H6 | 117.9° | 118.5° |
| C19 | C21 | C27 | C26 | 142.2° | 177.3° |
| C19 | C21 | C22 | H12 | 62.0° | 81.1° |
| C19 | C21 | C22 | H13 | 57.3° | 39.5° |
| C19 | C21 | C27 | H22 | 21.6° | 56.5° |
| C19 | C21 | C27 | H23 | 97.3° | 61.9° |
| C21 | C19 | N18 | H24 | 0.0° | 5.0° |
| O20 | C19 | C21 | C27 | 64.3° | 0.1° |
| O20 | C19 | C21 | H6 | 53.6° | 118.6° |
| O20 | C19 | N18 | H24 | 179.8° | 175.1° |
| C21 | C27 | C26 | H22 | 120.5° | 120.7° |
| C21 | C27 | C26 | H23 | 120.5° | 120.8° |
| C21 | C27 | C26 | C25 | 66.0° | 80.0° |
| C27 | C21 | C22 | H12 | 177.4° | 39.7° |
| C27 | C21 | C22 | H13 | 63.3° | 160.3° |
| C21 | C27 | C26 | H20 | 54.5° | 160.3° |
| C21 | C27 | C26 | H21 | 173.4° | 39.8° |
| C21 | C27 | H22 | H23 | 118.3° | 118.5° |
| C24 | C25 | C26 | C27 | 51.9° | 94.2° |
| C24 | C25 | C26 | H18 | 120.6° | 120.8° |
| C24 | C25 | C26 | H19 | 120.5° | 120.8° |
| C25 | C24 | C23 | H14 | 31.3° | 162.5° |
| C25 | C24 | C23 | H15 | 149.9° | 79.1° |
| C25 | C24 | H16 | H17 | 118.4° | 118.4° |
| C24 | C25 | H18 | H19 | 118.3° | 118.6° |
| C24 | C25 | C26 | H20 | 68.6° | 146.2° |
| C24 | C25 | C26 | H21 | 172.5° | 25.8° |
| C11 | C16 | C15 | H5 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C16 | C11 | C10 | H1 | 54.9° | 150.0° |
| C16 | C11 | C10 | H2 | 175.0° | 30.0° |
| C11 | C16 | C15 | H4 | 179.9° | 179.8° |
| C16 | C11 | C12 | H11 | 179.8° | 179.7° |
| C12 | C11 | C16 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H1 | 125.8° | 29.8° |
| C12 | C11 | C10 | H2 | 5.7° | 149.8° |
| C11 | C12 | C13 | H3 | 180.0° | 179.7° |
| C12 | C11 | C16 | H5 | 179.8° | 179.7° |
| C16 | C15 | C14 | H4 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C16 | C15 | C14 | F17 | 179.9° | 179.8° |
| C27 | C26 | C25 | H20 | 120.5° | 119.7° |
| C27 | C26 | C25 | H21 | 120.5° | 120.0° |
| C26 | C27 | C21 | H6 | 24.3° | 58.7° |
| C27 | C26 | C25 | H18 | 68.6° | 26.6° |
| C27 | C26 | C25 | H19 | 172.5° | 145.0° |
| C27 | C26 | H20 | H21 | 118.4° | 120.6° |
| C26 | C27 | H22 | H23 | 118.3° | 118.6° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H3 | 180.0° | 179.8° |
| C12 | C13 | C14 | F17 | 179.9° | 179.8° |
| C26 | C25 | C24 | H16 | 158.5° | 162.6° |
| C26 | C25 | C24 | H17 | 39.6° | 79.2° |
| C26 | C25 | H18 | H19 | 118.3° | 118.5° |
| C25 | C26 | H20 | H21 | 118.4° | 120.4° |
| C25 | C26 | C27 | H22 | 173.5° | 159.3° |
| C25 | C26 | C27 | H23 | 54.5° | 40.8° |
| C15 | C14 | C13 | F17 | 180.0° | 179.9° |
| C15 | C14 | C13 | H3 | 179.9° | 180.0° |
| C14 | C15 | C16 | H5 | 179.9° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 179.9° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| F17 | C14 | C13 | H3 | 0.2° | 0.1° |
| F17 | C14 | C15 | H4 | 0.1° | 0.1° |
| H3 | C13 | C12 | H11 | 0.0° | 0.2° |
| H4 | C15 | C16 | H5 | 0.1° | 0.2° |
| H6 | C21 | C22 | H12 | 56.8° | 160.4° |
| H6 | C21 | C22 | H13 | 176.0° | 79.0° |
| H6 | C21 | C27 | H22 | 96.3° | 62.0° |
| H6 | C21 | C27 | H23 | 144.8° | 179.5° |
| H7 | C01 | H8 | H9 | 120.0° | 120.1° |
| H12 | C22 | C23 | H14 | 142.7° | 95.3° |
| H12 | C22 | C23 | H15 | 24.0° | 146.3° |
| H13 | C22 | C23 | H14 | 23.4° | 25.3° |
| H13 | C22 | C23 | H15 | 95.3° | 93.1° |
| H14 | C23 | C24 | H16 | 89.3° | 41.6° |
| H14 | C23 | C24 | H17 | 151.8° | 76.6° |
| H15 | C23 | C24 | H16 | 29.4° | 160.0° |
| H15 | C23 | C24 | H17 | 89.5° | 41.8° |
| H16 | C24 | C25 | H18 | 80.9° | 41.8° |
| H16 | C24 | C25 | H19 | 38.0° | 76.7° |
| H17 | C24 | C25 | H18 | 160.1° | 160.1° |
| H17 | C24 | C25 | H19 | 80.9° | 41.6° |
| H18 | C25 | C26 | H20 | 170.8° | 93.1° |
| H18 | C25 | C26 | H21 | 51.9° | 146.6° |
| H19 | C25 | C26 | H20 | 51.9° | 25.4° |
| H19 | C25 | C26 | H21 | 67.0° | 95.0° |
| H20 | C26 | C27 | H22 | 66.0° | 39.6° |
| H20 | C26 | C27 | H23 | 175.0° | 78.9° |
| H21 | C26 | C27 | H22 | 52.9° | 80.9° |
| H21 | C26 | C27 | H23 | 66.0° | 160.6° |
