H2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C19 | sing | 1.89Å | 1.94Å | |
| C21 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.40Å | |
| C17 | C1 | sing | 1.51Å | 1.54Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| O14 | C13 | sing | 1.36Å | 1.41Å | |
| O14 | C15 | sing | 1.43Å | 1.40Å | |
| C13 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N6 | sing | 1.47Å | 1.47Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N6 | C7 | doub | 1.29Å | 1.28Å | |
| C9 | C7 | sing | 1.48Å | 1.51Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C19 | C21 | 118.2° | 120.0° |
| BR | C19 | C18 | 121.1° | 120.0° |
| C19 | C21 | C22 | 119.7° | 120.1° |
| C21 | C19 | C18 | 120.7° | 120.0° |
| C19 | C21 | H20 | 120.1° | 120.0° |
| C21 | C22 | C23 | 119.9° | 119.9° |
| C22 | C21 | H20 | 120.1° | 120.0° |
| C21 | C22 | H21 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H19 | 120.1° | 119.9° |
| C22 | C23 | C17 | 120.6° | 119.9° |
| C22 | C23 | O24 | 118.5° | 120.1° |
| C23 | C22 | H21 | 120.1° | 120.0° |
| C18 | C17 | C23 | 119.4° | 119.9° |
| C18 | C17 | C1 | 120.6° | 120.1° |
| C17 | C18 | H19 | 120.1° | 120.0° |
| C17 | C23 | O24 | 120.9° | 120.0° |
| C23 | C17 | C1 | 120.0° | 120.0° |
| C23 | O24 | H24 | 109.5° | 114.0° |
| C17 | C1 | N2 | 113.6° | 109.5° |
| C17 | C1 | H1 | 108.5° | 109.4° |
| C17 | C1 | H2 | 108.4° | 109.5° |
| C1 | N2 | C3 | 113.1° | 111.0° |
| N2 | C1 | H1 | 108.4° | 109.5° |
| N2 | C1 | H2 | 108.4° | 109.5° |
| C1 | N2 | H22 | 108.6° | 110.9° |
| N2 | C3 | N6 | 104.3° | 109.5° |
| N2 | C3 | C5 | 110.8° | 109.5° |
| N2 | C3 | C4 | 106.4° | 109.5° |
| C3 | N2 | H22 | 108.6° | 111.1° |
| C13 | O14 | C15 | 118.9° | 117.0° |
| O14 | C13 | C16 | 120.8° | 120.0° |
| O14 | C13 | C12 | 121.3° | 120.0° |
| O14 | C15 | H15 | 109.5° | 109.5° |
| O14 | C15 | H16 | 109.5° | 109.5° |
| O14 | C15 | H17 | 109.5° | 109.5° |
| C16 | C13 | C12 | 117.8° | 120.1° |
| C13 | C16 | C9 | 119.6° | 119.8° |
| C13 | C16 | H18 | 120.2° | 120.1° |
| C13 | C12 | C11 | 122.2° | 120.2° |
| C13 | C12 | H14 | 118.9° | 119.9° |
| C16 | C9 | C7 | 118.8° | 120.1° |
| C16 | C9 | C10 | 122.4° | 119.7° |
| C9 | C16 | H18 | 120.2° | 120.1° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | H13 | 120.1° | 119.8° |
| C11 | C12 | H14 | 118.9° | 119.9° |
| N6 | C3 | C5 | 118.9° | 109.4° |
| N6 | C3 | C4 | 110.0° | 109.5° |
| C3 | N6 | C7 | 136.0° | 120.0° |
| C5 | C3 | C4 | 105.9° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.4° |
| C3 | C5 | H8 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| N6 | C7 | C9 | 113.9° | 120.0° |
| N6 | C7 | C8 | 129.8° | 120.0° |
| C7 | C9 | C10 | 118.7° | 120.1° |
| C9 | C7 | C8 | 116.1° | 120.0° |
| C9 | C10 | C11 | 118.1° | 120.0° |
| C9 | C10 | H12 | 120.9° | 120.0° |
| C11 | C10 | H12 | 121.0° | 120.0° |
| C10 | C11 | H13 | 120.1° | 120.0° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.4° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H17 | 109.4° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C19 | C21 | C18 | 180.0° | 180.0° |
| BR | C19 | C21 | C22 | 180.0° | 180.0° |
| BR | C19 | C18 | C17 | 179.7° | 180.0° |
| BR | C19 | C18 | H19 | 0.3° | 0.0° |
| BR | C19 | C21 | H20 | 0.0° | 0.0° |
| C19 | C21 | C22 | H20 | 180.0° | 180.0° |
| C19 | C21 | C22 | C23 | 0.3° | 0.3° |
| C21 | C19 | C18 | C17 | 0.3° | 0.0° |
| C21 | C19 | C18 | H19 | 179.7° | 180.0° |
| C19 | C21 | C22 | H21 | 179.7° | 180.0° |
| C22 | C21 | C19 | C18 | 0.0° | 0.0° |
| C21 | C22 | C23 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | C17 | 0.2° | 0.6° |
| C21 | C22 | C23 | O24 | 179.8° | 180.0° |
| C19 | C18 | C17 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C23 | 0.4° | 0.3° |
| C19 | C18 | C17 | C1 | 179.8° | 180.0° |
| C18 | C19 | C21 | H20 | 180.0° | 180.0° |
| C22 | C23 | C17 | C18 | 0.1° | 0.6° |
| C22 | C23 | C17 | O24 | 180.0° | 179.4° |
| C22 | C23 | C17 | C1 | 179.9° | 179.7° |
| C23 | C22 | C21 | H20 | 179.7° | 179.7° |
| C22 | C23 | O24 | H24 | 180.0° | 89.9° |
| C18 | C17 | C23 | C1 | 179.8° | 179.7° |
| C18 | C17 | C23 | O24 | 179.9° | 180.0° |
| C18 | C17 | C1 | N2 | 37.8° | 100.0° |
| C18 | C17 | C1 | H1 | 158.4° | 20.1° |
| C18 | C17 | C1 | H2 | 82.8° | 140.0° |
| C23 | C17 | C1 | N2 | 142.0° | 79.7° |
| C23 | C17 | C1 | H1 | 21.4° | 160.3° |
| C23 | C17 | C1 | H2 | 97.4° | 40.3° |
| C23 | C17 | C18 | H19 | 179.6° | 179.7° |
| C17 | C23 | C22 | H21 | 179.8° | 179.7° |
| C17 | C23 | O24 | H24 | 0.0° | 90.7° |
| O24 | C23 | C17 | C1 | 0.0° | 0.3° |
| O24 | C23 | C22 | H21 | 0.2° | 0.3° |
| C17 | C1 | N2 | H1 | 120.6° | 120.0° |
| C17 | C1 | N2 | H2 | 120.6° | 120.1° |
| C17 | C1 | N2 | C3 | 100.1° | 180.0° |
| C17 | C1 | H1 | H2 | 118.1° | 120.0° |
| C1 | C17 | C18 | H19 | 0.2° | 0.0° |
| C17 | C1 | N2 | H22 | 139.3° | 56.0° |
| C1 | N2 | C3 | H22 | 120.6° | 123.9° |
| C1 | N2 | C3 | N6 | 51.8° | 173.4° |
| C1 | N2 | C3 | C5 | 77.3° | 53.4° |
| C1 | N2 | C3 | C4 | 168.1° | 66.6° |
| N2 | C1 | H1 | H2 | 118.1° | 120.0° |
| N2 | C3 | N6 | C5 | 124.1° | 120.0° |
| N2 | C3 | N6 | C4 | 113.8° | 120.0° |
| N2 | C3 | C5 | C4 | 115.0° | 120.0° |
| N2 | C3 | N6 | C7 | 106.1° | 65.6° |
| C3 | N2 | C1 | H1 | 20.5° | 60.0° |
| C3 | N2 | C1 | H2 | 139.3° | 60.0° |
| N2 | C3 | C4 | H3 | 180.0° | 54.2° |
| N2 | C3 | C4 | H4 | 60.0° | 65.8° |
| N2 | C3 | C4 | H5 | 60.0° | 174.1° |
| N2 | C3 | C5 | H6 | 180.0° | 161.4° |
| N2 | C3 | C5 | H7 | 60.0° | 78.5° |
| N2 | C3 | C5 | H8 | 60.0° | 41.5° |
| O14 | C13 | C16 | C12 | 178.1° | 179.7° |
| O14 | C13 | C16 | C9 | 179.7° | 179.7° |
| O14 | C13 | C12 | C11 | 179.4° | 179.8° |
| O14 | C13 | C12 | H14 | 0.6° | 0.2° |
| C13 | O14 | C15 | H15 | 180.0° | 60.0° |
| C13 | O14 | C15 | H16 | 60.0° | 60.1° |
| C13 | O14 | C15 | H17 | 60.0° | 180.0° |
| O14 | C13 | C16 | H18 | 0.3° | 0.3° |
| C15 | O14 | C13 | C16 | 98.1° | 180.0° |
| C15 | O14 | C13 | C12 | 83.9° | 0.2° |
| O14 | C15 | H15 | H16 | 120.0° | 120.0° |
| O14 | C15 | H15 | H17 | 120.0° | 120.0° |
| O14 | C15 | H16 | H17 | 120.0° | 119.9° |
| C13 | C16 | C9 | H18 | 180.0° | 180.0° |
| C16 | C13 | C12 | C11 | 1.3° | 0.0° |
| C13 | C16 | C9 | C7 | 178.1° | 180.0° |
| C13 | C16 | C9 | C10 | 2.7° | 0.0° |
| C16 | C13 | C12 | H14 | 178.7° | 180.0° |
| C12 | C13 | C16 | C9 | 2.2° | 0.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H13 | 179.1° | 180.0° |
| C12 | C13 | C16 | H18 | 177.8° | 180.0° |
| C16 | C9 | C7 | N6 | 163.4° | 180.0° |
| C16 | C9 | C7 | C10 | 175.5° | 180.0° |
| C16 | C9 | C10 | C11 | 2.2° | 0.0° |
| C16 | C9 | C7 | C8 | 13.2° | 0.1° |
| C16 | C9 | C10 | H12 | 177.8° | 179.9° |
| C12 | C11 | C10 | C9 | 1.2° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | H12 | 178.8° | 179.9° |
| N6 | C3 | C5 | C4 | 124.2° | 120.0° |
| C3 | N6 | C7 | C9 | 175.5° | 173.4° |
| C3 | N6 | C7 | C8 | 0.5° | 6.7° |
| N6 | C3 | C4 | H3 | 67.6° | 65.8° |
| N6 | C3 | C4 | H4 | 172.4° | 174.1° |
| N6 | C3 | C4 | H5 | 52.4° | 54.1° |
| N6 | C3 | C5 | H6 | 59.2° | 41.4° |
| N6 | C3 | C5 | H7 | 60.8° | 161.4° |
| N6 | C3 | C5 | H8 | 179.2° | 78.6° |
| N6 | C3 | N2 | H22 | 172.4° | 49.5° |
| C5 | C3 | N6 | C7 | 18.0° | 54.5° |
| C5 | C3 | C4 | H3 | 62.0° | 174.2° |
| C5 | C3 | C4 | H4 | 58.0° | 54.2° |
| C5 | C3 | C4 | H5 | 178.0° | 65.8° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C3 | N2 | H22 | 43.3° | 70.5° |
| C4 | C3 | N6 | C7 | 140.2° | 174.4° |
| C3 | C4 | H3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | H5 | 120.0° | 120.0° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | C5 | H6 | 65.0° | 78.5° |
| C4 | C3 | C5 | H7 | 175.0° | 41.5° |
| C4 | C3 | C5 | H8 | 55.0° | 161.5° |
| C4 | C3 | N2 | H22 | 71.3° | 169.5° |
| N6 | C7 | C9 | C8 | 176.6° | 179.9° |
| N6 | C7 | C9 | C10 | 12.2° | 0.1° |
| N6 | C7 | C8 | H9 | 180.0° | 84.5° |
| N6 | C7 | C8 | H10 | 60.0° | 35.6° |
| N6 | C7 | C8 | H11 | 60.0° | 155.5° |
| C7 | C9 | C10 | C11 | 177.6° | 180.0° |
| C9 | C7 | C8 | H9 | 4.0° | 95.4° |
| C9 | C7 | C8 | H10 | 115.9° | 144.6° |
| C9 | C7 | C8 | H11 | 124.1° | 24.6° |
| C7 | C9 | C10 | H12 | 2.4° | 0.0° |
| C7 | C9 | C16 | H18 | 1.9° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C10 | C9 | C7 | C8 | 171.2° | 180.0° |
| C9 | C10 | C11 | H13 | 178.8° | 180.0° |
| C10 | C9 | C16 | H18 | 177.2° | 180.0° |
| C10 | C11 | C12 | H14 | 179.2° | 180.0° |
| C7 | C8 | H9 | H10 | 120.0° | 120.1° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 119.9° |
| H1 | C1 | N2 | H22 | 100.1° | 176.0° |
| H2 | C1 | N2 | H22 | 18.7° | 64.0° |
| H3 | C4 | H4 | H5 | 120.0° | 119.9° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H12 | C10 | C11 | H13 | 1.2° | 0.0° |
| H13 | C11 | C12 | H14 | 0.8° | 0.0° |
| H15 | C15 | H16 | H17 | 120.0° | 120.0° |
| H20 | C21 | C22 | H21 | 0.3° | 0.0° |
