8HA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C20 | sing | 1.89Å | 1.93Å | |
| N23 | C22 | sing | 1.39Å | 1.38Å | |
| N23 | C24 | sing | 1.35Å | 1.34Å | |
| C20 | C22 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C16 | sing | 1.40Å | 1.37Å | Aromatic |
| O25 | C24 | doub | 1.22Å | 1.19Å | |
| C24 | N15 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.39Å | 1.40Å | |
| C16 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| N15 | C12 | sing | 1.46Å | 1.52Å | |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N09 | C14 | sing | 1.47Å | 1.49Å | |
| N09 | C07 | sing | 1.35Å | 1.47Å | |
| O08 | C07 | doub | 1.22Å | 1.19Å | |
| C07 | N06 | sing | 1.35Å | 1.47Å | |
| N06 | C05 | sing | 1.40Å | 1.47Å | |
| C05 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.44Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| N06 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N23 | H19 | sing | 0.97Å | 1.00Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C20 | C22 | 120.5° | 120.1° |
| BR1 | C20 | C19 | 119.7° | 120.1° |
| C22 | N23 | C24 | 109.3° | 108.4° |
| N23 | C22 | C20 | 132.6° | 133.4° |
| N23 | C22 | C16 | 106.7° | 106.8° |
| C22 | N23 | H19 | 125.3° | 125.8° |
| N23 | C24 | O25 | 124.8° | 125.1° |
| N23 | C24 | N15 | 109.2° | 109.7° |
| C24 | N23 | H19 | 125.4° | 125.9° |
| C22 | C20 | C19 | 119.8° | 119.8° |
| C20 | C22 | C16 | 120.7° | 119.9° |
| C20 | C19 | C18 | 119.8° | 120.3° |
| C20 | C19 | H18 | 120.1° | 119.9° |
| C22 | C16 | N15 | 107.3° | 106.8° |
| C22 | C16 | C17 | 119.2° | 119.8° |
| O25 | C24 | N15 | 126.0° | 125.2° |
| C24 | N15 | C16 | 107.6° | 108.4° |
| C24 | N15 | C12 | 124.3° | 125.8° |
| C19 | C18 | C17 | 120.5° | 120.3° |
| C19 | C18 | H17 | 119.7° | 119.9° |
| C18 | C19 | H18 | 120.1° | 119.9° |
| N15 | C16 | C17 | 133.5° | 133.3° |
| C16 | N15 | C12 | 128.0° | 125.8° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H5 | 120.0° | 120.1° |
| N15 | C12 | C11 | 91.8° | 109.5° |
| N15 | C12 | C13 | 126.2° | 109.5° |
| N15 | C12 | H14 | 106.3° | 109.5° |
| C18 | C17 | H5 | 120.0° | 120.0° |
| C17 | C18 | H17 | 119.7° | 119.8° |
| C12 | C11 | C10 | 115.6° | 109.3° |
| C11 | C12 | C13 | 117.8° | 109.5° |
| C12 | C11 | H12 | 107.9° | 109.5° |
| C12 | C11 | H13 | 107.9° | 109.5° |
| C11 | C12 | H14 | 106.4° | 109.5° |
| C11 | C10 | N09 | 106.9° | 108.8° |
| C11 | C10 | H1 | 110.1° | 109.6° |
| C11 | C10 | H2 | 110.1° | 109.8° |
| C10 | C11 | H12 | 107.9° | 109.5° |
| C10 | C11 | H13 | 107.9° | 109.5° |
| C12 | C13 | C14 | 113.3° | 109.3° |
| C12 | C13 | H3 | 108.5° | 109.5° |
| C12 | C13 | H4 | 108.5° | 109.5° |
| C13 | C12 | H14 | 106.4° | 109.5° |
| C10 | N09 | C14 | 107.2° | 118.7° |
| C10 | N09 | C07 | 127.0° | 120.6° |
| N09 | C10 | H1 | 110.1° | 109.5° |
| N09 | C10 | H2 | 110.1° | 109.6° |
| C13 | C14 | N09 | 103.1° | 108.8° |
| C14 | C13 | H3 | 108.5° | 109.5° |
| C14 | C13 | H4 | 108.5° | 109.5° |
| C13 | C14 | H15 | 111.0° | 109.6° |
| C13 | C14 | H16 | 111.0° | 109.6° |
| C14 | N09 | C07 | 125.5° | 120.7° |
| N09 | C14 | H15 | 111.0° | 109.6° |
| N09 | C14 | H16 | 111.0° | 109.6° |
| N09 | C07 | O08 | 118.9° | 120.0° |
| N09 | C07 | N06 | 119.5° | 120.0° |
| O08 | C07 | N06 | 121.6° | 120.0° |
| C07 | N06 | C05 | 122.1° | 120.0° |
| C07 | N06 | H11 | 118.9° | 120.0° |
| N06 | C05 | C26 | 124.2° | 120.0° |
| N06 | C05 | C04 | 115.5° | 120.1° |
| C05 | N06 | H11 | 119.0° | 120.0° |
| C26 | C05 | C04 | 120.3° | 119.9° |
| C05 | C26 | C27 | 119.1° | 120.0° |
| C05 | C26 | H6 | 120.5° | 119.9° |
| C05 | C04 | C03 | 120.6° | 119.9° |
| C05 | C04 | H10 | 119.7° | 120.0° |
| C26 | C27 | C28 | 120.6° | 120.2° |
| C27 | C26 | H6 | 120.4° | 120.0° |
| C26 | C27 | H20 | 119.7° | 119.9° |
| C04 | C03 | C28 | 119.3° | 120.0° |
| C04 | C03 | O02 | 121.0° | 120.0° |
| C03 | C04 | H10 | 119.7° | 120.0° |
| C01 | O02 | C03 | 117.3° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.4° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| C27 | C28 | C03 | 120.1° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.0° |
| C28 | C27 | H20 | 119.7° | 119.9° |
| C28 | C03 | O02 | 119.6° | 120.0° |
| C03 | C28 | C29 | 119.9° | 120.0° |
| C28 | C29 | H21 | 109.5° | 109.5° |
| C28 | C29 | H22 | 109.4° | 109.5° |
| C28 | C29 | H23 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 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 | C11 | H13 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.7° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H23 | 109.4° | 109.4° |
| H22 | C29 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C20 | C22 | N23 | 0.0° | 0.3° |
| BR1 | C20 | C22 | C19 | 180.0° | 179.8° |
| BR1 | C20 | C22 | C16 | 179.7° | 180.0° |
| BR1 | C20 | C19 | C18 | 180.0° | 180.0° |
| BR1 | C20 | C19 | H18 | 0.1° | 0.2° |
| C22 | N23 | C24 | H19 | 180.0° | 179.9° |
| N23 | C22 | C20 | C16 | 179.7° | 179.7° |
| N23 | C22 | C20 | C19 | 180.0° | 180.0° |
| C22 | N23 | C24 | O25 | 180.0° | 179.7° |
| C22 | N23 | C24 | N15 | 0.5° | 0.3° |
| N23 | C22 | C16 | N15 | 0.7° | 0.2° |
| N23 | C22 | C16 | C17 | 179.8° | 179.8° |
| C24 | N23 | C22 | C20 | 179.9° | 180.0° |
| C24 | N23 | C22 | C16 | 0.2° | 0.3° |
| N23 | C24 | O25 | N15 | 179.4° | 179.9° |
| N23 | C24 | N15 | C16 | 0.9° | 0.2° |
| N23 | C24 | N15 | C12 | 179.4° | 180.0° |
| C22 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | C22 | C16 | N15 | 179.5° | 180.0° |
| C20 | C22 | C16 | C17 | 0.5° | 0.0° |
| C22 | C20 | C19 | H18 | 179.9° | 179.9° |
| C20 | C22 | N23 | H19 | 0.1° | 0.1° |
| C19 | C20 | C22 | C16 | 0.3° | 0.3° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C22 | C16 | N15 | C24 | 1.0° | 0.0° |
| C22 | C16 | N15 | C17 | 178.8° | 180.0° |
| C22 | C16 | N15 | C12 | 179.4° | 179.8° |
| C22 | C16 | C17 | C18 | 0.3° | 0.2° |
| C22 | C16 | C17 | H5 | 179.7° | 179.9° |
| C16 | C22 | N23 | H19 | 179.8° | 179.8° |
| O25 | C24 | N15 | C16 | 179.6° | 179.9° |
| O25 | C24 | N15 | C12 | 1.1° | 0.0° |
| O25 | C24 | N23 | H19 | 0.0° | 0.1° |
| C24 | N15 | C16 | C12 | 178.4° | 179.8° |
| C24 | N15 | C16 | C17 | 179.9° | 180.0° |
| C24 | N15 | C12 | C11 | 102.9° | 60.0° |
| C24 | N15 | C12 | C13 | 130.1° | 60.0° |
| C24 | N15 | C12 | H14 | 4.8° | 180.0° |
| N15 | C24 | N23 | H19 | 179.6° | 179.8° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| N15 | C16 | C17 | C18 | 179.1° | 179.8° |
| C16 | N15 | C12 | C11 | 79.0° | 119.8° |
| C16 | N15 | C12 | C13 | 48.0° | 120.2° |
| N15 | C16 | C17 | H5 | 1.0° | 0.1° |
| C16 | N15 | C12 | H14 | 173.3° | 0.2° |
| C17 | C16 | N15 | C12 | 1.8° | 0.2° |
| C16 | C17 | C18 | H5 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 179.9° | 179.8° |
| N15 | C12 | C11 | C13 | 133.2° | 120.0° |
| N15 | C12 | C11 | H14 | 107.6° | 120.0° |
| N15 | C12 | C11 | C10 | 156.4° | 178.6° |
| N15 | C12 | C13 | H14 | 125.3° | 120.0° |
| N15 | C12 | C13 | C14 | 146.9° | 178.6° |
| N15 | C12 | C13 | H3 | 26.3° | 61.4° |
| N15 | C12 | C13 | H4 | 92.6° | 58.7° |
| N15 | C12 | C11 | H12 | 82.7° | 61.4° |
| N15 | C12 | C11 | H13 | 35.5° | 58.6° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C12 | C11 | C10 | H12 | 120.9° | 119.9° |
| C12 | C11 | C10 | H13 | 120.9° | 120.0° |
| C11 | C12 | C13 | H14 | 119.2° | 120.0° |
| C12 | C11 | C10 | N09 | 40.5° | 54.7° |
| C11 | C12 | C13 | C14 | 31.3° | 61.4° |
| C12 | C11 | C10 | H1 | 79.0° | 174.4° |
| C12 | C11 | C10 | H2 | 160.2° | 65.2° |
| C11 | C12 | C13 | H3 | 89.2° | 58.6° |
| C11 | C12 | C13 | H4 | 151.9° | 178.7° |
| C12 | C11 | H12 | H13 | 117.2° | 120.1° |
| C10 | C11 | C12 | C13 | 23.1° | 61.4° |
| C11 | C10 | N09 | H1 | 119.6° | 119.8° |
| C11 | C10 | N09 | H2 | 119.6° | 120.0° |
| C11 | C10 | N09 | C14 | 70.6° | 53.6° |
| C11 | C10 | N09 | C07 | 103.5° | 126.3° |
| C11 | C10 | H1 | H2 | 121.2° | 120.5° |
| C10 | C11 | H12 | H13 | 117.2° | 120.1° |
| C10 | C11 | C12 | H14 | 96.0° | 58.6° |
| C12 | C13 | C14 | H3 | 120.6° | 120.0° |
| C12 | C13 | C14 | H4 | 120.6° | 119.9° |
| C12 | C13 | C14 | N09 | 56.6° | 54.7° |
| C12 | C13 | H3 | H4 | 118.3° | 120.1° |
| C13 | C12 | C11 | H12 | 144.0° | 58.6° |
| C13 | C12 | C11 | H13 | 97.7° | 178.6° |
| C12 | C13 | C14 | H15 | 175.6° | 174.5° |
| C12 | C13 | C14 | H16 | 62.3° | 65.1° |
| C10 | N09 | C14 | C13 | 78.5° | 53.6° |
| C10 | N09 | C14 | C07 | 174.1° | 179.9° |
| C10 | N09 | C07 | O08 | 4.4° | 8.3° |
| C10 | N09 | C07 | N06 | 177.9° | 171.7° |
| N09 | C10 | H1 | H2 | 121.2° | 120.2° |
| N09 | C10 | C11 | H12 | 161.4° | 65.3° |
| N09 | C10 | C11 | H13 | 80.3° | 174.6° |
| C10 | N09 | C14 | H15 | 162.6° | 173.4° |
| C10 | N09 | C14 | H16 | 40.5° | 66.3° |
| C13 | C14 | N09 | H15 | 119.0° | 119.8° |
| C13 | C14 | N09 | H16 | 119.0° | 119.9° |
| C13 | C14 | N09 | C07 | 95.7° | 126.3° |
| C14 | C13 | H3 | H4 | 118.2° | 120.0° |
| C14 | C13 | C12 | H14 | 87.8° | 58.6° |
| C13 | C14 | H15 | H16 | 122.9° | 120.4° |
| C14 | N09 | C07 | O08 | 177.4° | 171.6° |
| C14 | N09 | C07 | N06 | 4.9° | 8.4° |
| C14 | N09 | C10 | H1 | 49.0° | 173.4° |
| C14 | N09 | C10 | H2 | 169.9° | 66.4° |
| N09 | C14 | C13 | H3 | 64.0° | 65.3° |
| N09 | C14 | C13 | H4 | 177.2° | 174.6° |
| N09 | C14 | H15 | H16 | 123.0° | 120.3° |
| N09 | C07 | O08 | N06 | 177.6° | 180.0° |
| N09 | C07 | N06 | C05 | 180.0° | 171.2° |
| C07 | N09 | C10 | H1 | 136.9° | 6.5° |
| C07 | N09 | C10 | H2 | 16.1° | 113.7° |
| N09 | C07 | N06 | H11 | 0.0° | 8.8° |
| C07 | N09 | C14 | H15 | 23.3° | 6.5° |
| C07 | N09 | C14 | H16 | 145.4° | 113.8° |
| O08 | C07 | N06 | C05 | 2.4° | 8.8° |
| O08 | C07 | N06 | H11 | 177.6° | 171.2° |
| C07 | N06 | C05 | H11 | 180.0° | 180.0° |
| C07 | N06 | C05 | C26 | 35.1° | 22.9° |
| C07 | N06 | C05 | C04 | 143.2° | 157.2° |
| N06 | C05 | C26 | C04 | 178.2° | 180.0° |
| N06 | C05 | C26 | C27 | 178.8° | 180.0° |
| N06 | C05 | C04 | C03 | 178.9° | 179.4° |
| N06 | C05 | C26 | H6 | 1.1° | 0.3° |
| N06 | C05 | C04 | H10 | 1.1° | 0.2° |
| C05 | C26 | C27 | H6 | 180.0° | 179.7° |
| C26 | C05 | C04 | C03 | 0.6° | 0.6° |
| C05 | C26 | C27 | C28 | 0.2° | 0.3° |
| C26 | C05 | C04 | H10 | 179.4° | 179.8° |
| C26 | C05 | N06 | H11 | 145.0° | 157.1° |
| C05 | C26 | C27 | H20 | 179.8° | 179.8° |
| C04 | C05 | C26 | C27 | 0.7° | 0.0° |
| C05 | C04 | C03 | H10 | 180.0° | 179.2° |
| C05 | C04 | C03 | C28 | 0.0° | 0.8° |
| C05 | C04 | C03 | O02 | 179.4° | 179.7° |
| C04 | C05 | C26 | H6 | 179.3° | 179.7° |
| C04 | C05 | N06 | H11 | 36.8° | 22.8° |
| C26 | C27 | C28 | H20 | 180.0° | 179.9° |
| C26 | C27 | C28 | C03 | 0.3° | 0.0° |
| C26 | C27 | C28 | C29 | 180.0° | 180.0° |
| C04 | C03 | O02 | C01 | 34.1° | 0.5° |
| C04 | C03 | C28 | C27 | 0.4° | 0.5° |
| C04 | C03 | C28 | O02 | 179.4° | 179.5° |
| C04 | C03 | C28 | C29 | 179.9° | 179.4° |
| C01 | O02 | C03 | C28 | 146.4° | 180.0° |
| O02 | C01 | H7 | H8 | 120.0° | 119.9° |
| O02 | C01 | H7 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C27 | C28 | C03 | C29 | 179.6° | 180.0° |
| C27 | C28 | C03 | O02 | 179.9° | 180.0° |
| C28 | C27 | C26 | H6 | 179.8° | 180.0° |
| C27 | C28 | C29 | H21 | 89.8° | 90.0° |
| C27 | C28 | C29 | H22 | 150.2° | 30.0° |
| C27 | C28 | C29 | H23 | 30.2° | 150.1° |
| C28 | C03 | C04 | H10 | 180.0° | 180.0° |
| C03 | C28 | C27 | H20 | 179.7° | 180.0° |
| C03 | C28 | C29 | H21 | 89.8° | 90.0° |
| C03 | C28 | C29 | H22 | 30.2° | 150.0° |
| C03 | C28 | C29 | H23 | 150.2° | 30.0° |
| O02 | C03 | C28 | C29 | 0.5° | 0.0° |
| C03 | O02 | C01 | H7 | 180.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 0.6° | 0.5° |
| C29 | C28 | C27 | H20 | 0.0° | 0.1° |
| C28 | C29 | H21 | H22 | 120.0° | 120.0° |
| C28 | C29 | H21 | H23 | 120.0° | 120.0° |
| C28 | C29 | H22 | H23 | 120.0° | 120.0° |
| H1 | C10 | C11 | H12 | 41.9° | 54.5° |
| H1 | C10 | C11 | H13 | 160.1° | 65.6° |
| H2 | C10 | C11 | H12 | 78.9° | 174.8° |
| H2 | C10 | C11 | H13 | 39.3° | 54.7° |
| H3 | C13 | C12 | H14 | 151.6° | 178.6° |
| H3 | C13 | C14 | H15 | 55.0° | 54.5° |
| H3 | C13 | C14 | H16 | 177.1° | 174.9° |
| H4 | C13 | C12 | H14 | 32.8° | 61.3° |
| H4 | C13 | C14 | H15 | 63.8° | 65.6° |
| H4 | C13 | C14 | H16 | 58.3° | 54.8° |
| H5 | C17 | C18 | H17 | 0.0° | 0.1° |
| H6 | C26 | C27 | H20 | 0.2° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.1° |
| H12 | C11 | C12 | H14 | 24.9° | 178.5° |
| H13 | C11 | C12 | H14 | 143.1° | 61.4° |
| H17 | C18 | C19 | H18 | 0.0° | 0.2° |
| H21 | C29 | H22 | H23 | 120.0° | 120.0° |
