A1B9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C12 | sing | 1.89Å | 1.90Å | |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C10 | doub | 1.46Å | 1.43Å | Aromatic |
| C10 | C1 | sing | 1.47Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.47Å | |
| C9 | N2 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 1.01Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C12 | C13 | 118.9° | 119.1° |
| BR1 | C12 | C11 | 119.6° | 119.1° |
| C16 | C15 | C14 | 121.0° | 119.6° |
| C15 | C16 | C17 | 120.1° | 121.0° |
| C16 | C15 | H7 | 119.5° | 120.2° |
| C15 | C16 | H15 | 120.0° | 119.5° |
| C15 | C14 | C13 | 120.6° | 121.3° |
| C15 | C14 | C19 | 119.5° | 119.2° |
| C14 | C15 | H7 | 119.5° | 120.1° |
| C14 | C13 | C12 | 119.8° | 120.6° |
| C13 | C14 | C19 | 119.9° | 119.5° |
| C14 | C13 | H6 | 120.2° | 119.7° |
| C13 | C12 | C11 | 121.6° | 121.8° |
| C12 | C13 | H6 | 120.1° | 119.7° |
| C16 | C17 | C18 | 120.3° | 120.9° |
| C16 | C17 | H8 | 119.9° | 119.5° |
| C17 | C16 | H15 | 119.9° | 119.5° |
| C14 | C19 | C18 | 117.4° | 119.6° |
| C14 | C19 | C10 | 118.1° | 118.9° |
| C12 | C11 | C10 | 120.8° | 120.6° |
| C12 | C11 | H14 | 119.6° | 119.7° |
| C17 | C18 | C19 | 121.7° | 119.6° |
| C18 | C17 | H8 | 119.8° | 119.5° |
| C17 | C18 | H16 | 119.2° | 120.2° |
| C11 | C10 | C19 | 119.9° | 118.6° |
| C11 | C10 | C1 | 119.1° | 120.7° |
| C10 | C11 | H14 | 119.6° | 119.7° |
| C18 | C19 | C10 | 124.5° | 121.5° |
| C19 | C18 | H16 | 119.2° | 120.2° |
| C19 | C10 | C1 | 120.8° | 120.7° |
| C10 | C1 | O1 | 120.6° | 120.0° |
| C10 | C1 | N1 | 116.0° | 120.0° |
| O1 | C1 | N1 | 123.4° | 120.0° |
| C1 | N1 | C2 | 126.8° | 120.1° |
| C1 | N1 | H1 | 116.6° | 119.9° |
| N1 | C2 | C7 | 120.5° | 120.1° |
| N1 | C2 | C3 | 119.2° | 120.1° |
| C2 | N1 | H1 | 116.6° | 120.0° |
| C7 | C2 | C3 | 120.3° | 119.8° |
| C2 | C7 | C6 | 118.5° | 120.0° |
| C2 | C7 | H3 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C2 | C3 | H9 | 119.6° | 120.1° |
| C7 | C6 | C5 | 120.7° | 120.0° |
| C7 | C6 | C8 | 130.2° | 131.7° |
| C6 | C7 | H3 | 120.7° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.2° |
| C3 | C4 | H2 | 120.5° | 120.0° |
| C4 | C3 | H9 | 119.7° | 120.0° |
| C5 | C6 | C8 | 109.1° | 108.3° |
| C6 | C5 | C4 | 120.7° | 120.1° |
| C6 | C5 | C9 | 109.4° | 108.2° |
| C6 | C8 | N2 | 101.8° | 105.7° |
| C6 | C8 | H4 | 111.4° | 110.2° |
| C6 | C8 | H5 | 111.4° | 110.2° |
| C4 | C5 | C9 | 129.7° | 131.8° |
| C5 | C4 | H2 | 120.5° | 119.9° |
| C5 | C9 | N2 | 101.2° | 105.7° |
| C5 | C9 | H12 | 111.5° | 110.2° |
| C5 | C9 | H13 | 111.5° | 110.2° |
| C8 | N2 | C9 | 108.1° | 103.9° |
| N2 | C8 | H4 | 111.3° | 110.2° |
| N2 | C8 | H5 | 111.4° | 110.2° |
| C8 | N2 | H10 | 109.8° | 111.0° |
| C9 | N2 | H10 | 109.8° | 111.0° |
| N2 | C9 | H12 | 111.5° | 110.2° |
| N2 | C9 | H13 | 111.5° | 110.2° |
| H4 | C8 | H5 | 109.5° | 110.3° |
| H12 | C9 | H13 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C12 | C13 | C14 | 179.4° | 179.8° |
| BR1 | C12 | C13 | C11 | 179.5° | 180.0° |
| BR1 | C12 | C11 | C10 | 180.0° | 179.9° |
| BR1 | C12 | C13 | H6 | 0.6° | 0.0° |
| BR1 | C12 | C11 | H14 | 0.0° | 0.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.6° | 179.9° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 1.0° | 0.3° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C19 | 178.6° | 179.8° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C15 | C14 | C19 | C18 | 0.1° | 0.3° |
| C15 | C14 | C19 | C10 | 178.3° | 179.8° |
| C15 | C14 | C13 | H6 | 0.8° | 0.2° |
| C14 | C15 | C16 | H15 | 178.9° | 180.0° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 1.0° | 0.2° |
| C13 | C14 | C19 | C18 | 178.5° | 180.0° |
| C13 | C14 | C19 | C10 | 0.3° | 0.0° |
| C13 | C14 | C15 | H7 | 0.4° | 0.0° |
| C12 | C13 | C14 | C19 | 0.6° | 0.3° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H14 | 179.5° | 180.0° |
| C16 | C17 | C18 | H8 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.1° | 0.2° |
| C17 | C16 | C15 | H7 | 178.9° | 180.0° |
| C16 | C17 | C18 | H16 | 178.9° | 179.8° |
| C14 | C19 | C18 | C17 | 1.2° | 0.0° |
| C14 | C19 | C10 | C11 | 0.8° | 0.2° |
| C14 | C19 | C18 | C10 | 178.1° | 179.9° |
| C14 | C19 | C10 | C1 | 175.5° | 180.0° |
| C19 | C14 | C13 | H6 | 179.4° | 180.0° |
| C19 | C14 | C15 | H7 | 179.0° | 179.8° |
| C14 | C19 | C18 | H16 | 178.8° | 180.0° |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C12 | C11 | C10 | C19 | 0.4° | 0.2° |
| C12 | C11 | C10 | C1 | 175.2° | 180.0° |
| C11 | C12 | C13 | H6 | 179.0° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C10 | 179.3° | 179.9° |
| C18 | C17 | C16 | H15 | 180.0° | 179.7° |
| C11 | C10 | C19 | C18 | 178.9° | 179.7° |
| C11 | C10 | C19 | C1 | 174.7° | 179.8° |
| C11 | C10 | C1 | O1 | 126.8° | 174.2° |
| C11 | C10 | C1 | N1 | 54.9° | 5.7° |
| C18 | C19 | C10 | C1 | 6.4° | 0.1° |
| C19 | C18 | C17 | H8 | 178.8° | 180.0° |
| C19 | C10 | C1 | O1 | 48.0° | 5.6° |
| C19 | C10 | C1 | N1 | 130.3° | 174.5° |
| C19 | C10 | C11 | H14 | 179.6° | 179.8° |
| C10 | C19 | C18 | H16 | 0.7° | 0.1° |
| C10 | C1 | O1 | N1 | 178.2° | 180.0° |
| C10 | C1 | N1 | C2 | 175.9° | 174.7° |
| C10 | C1 | N1 | H1 | 4.1° | 5.1° |
| C1 | C10 | C11 | H14 | 4.8° | 0.0° |
| O1 | C1 | N1 | C2 | 2.3° | 5.3° |
| O1 | C1 | N1 | H1 | 177.7° | 174.9° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C7 | 175.9° | 33.2° |
| C1 | N1 | C2 | C3 | 2.7° | 146.4° |
| N1 | C2 | C7 | C3 | 178.6° | 179.7° |
| N1 | C2 | C7 | C6 | 179.0° | 180.0° |
| N1 | C2 | C3 | C4 | 179.7° | 179.7° |
| N1 | C2 | C7 | H3 | 1.0° | 0.1° |
| N1 | C2 | C3 | H9 | 0.3° | 0.1° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 1.1° | 0.6° |
| C2 | C7 | C6 | C5 | 1.0° | 0.1° |
| C2 | C7 | C6 | C8 | 179.6° | 180.0° |
| C7 | C2 | N1 | H1 | 4.1° | 146.5° |
| C7 | C2 | C3 | H9 | 178.9° | 179.8° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H9 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 2.3° | 0.6° |
| C3 | C2 | N1 | H1 | 177.3° | 33.8° |
| C2 | C3 | C4 | H2 | 177.7° | 179.7° |
| C3 | C2 | C7 | H3 | 179.6° | 179.7° |
| C7 | C6 | C5 | C8 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 2.4° | 0.0° |
| C7 | C6 | C5 | C9 | 178.3° | 180.0° |
| C7 | C6 | C8 | N2 | 162.3° | 162.5° |
| C7 | C6 | C8 | H4 | 79.0° | 78.4° |
| C7 | C6 | C8 | H5 | 43.5° | 43.5° |
| C3 | C4 | C5 | C6 | 3.0° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C9 | 178.0° | 179.7° |
| C6 | C5 | C4 | C9 | 175.0° | 179.9° |
| C5 | C6 | C8 | N2 | 17.1° | 17.6° |
| C6 | C5 | C9 | N2 | 20.5° | 17.5° |
| C6 | C5 | C4 | H2 | 177.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.0° | 180.0° |
| C5 | C6 | C8 | H4 | 101.6° | 101.5° |
| C5 | C6 | C8 | H5 | 135.9° | 136.5° |
| C6 | C5 | C9 | H12 | 139.2° | 136.6° |
| C6 | C5 | C9 | H13 | 98.1° | 101.6° |
| C8 | C6 | C5 | C4 | 178.1° | 180.0° |
| C8 | C6 | C5 | C9 | 2.2° | 0.1° |
| C6 | C8 | N2 | H4 | 118.8° | 119.1° |
| C6 | C8 | N2 | H5 | 118.7° | 119.0° |
| C6 | C8 | N2 | C9 | 30.7° | 27.7° |
| C8 | C6 | C7 | H3 | 0.4° | 0.1° |
| C6 | C8 | H4 | H5 | 123.6° | 121.9° |
| C6 | C8 | N2 | H10 | 150.5° | 147.1° |
| C4 | C5 | C9 | N2 | 164.0° | 162.5° |
| C5 | C4 | C3 | H9 | 177.7° | 179.8° |
| C4 | C5 | C9 | H12 | 45.3° | 43.4° |
| C4 | C5 | C9 | H13 | 77.4° | 78.5° |
| C5 | C9 | N2 | C8 | 31.8° | 27.6° |
| C5 | C9 | N2 | H12 | 118.6° | 119.1° |
| C5 | C9 | N2 | H13 | 118.7° | 119.0° |
| C9 | C5 | C4 | H2 | 2.0° | 0.1° |
| C5 | C9 | N2 | H10 | 151.6° | 147.0° |
| C5 | C9 | H12 | H13 | 123.8° | 121.8° |
| C8 | N2 | C9 | H10 | 119.8° | 119.4° |
| N2 | C8 | H4 | H5 | 123.6° | 121.9° |
| C8 | N2 | C9 | H12 | 150.5° | 146.7° |
| C8 | N2 | C9 | H13 | 86.8° | 91.4° |
| C9 | N2 | C8 | H4 | 88.0° | 91.4° |
| C9 | N2 | C8 | H5 | 149.5° | 146.7° |
| N2 | C9 | H12 | H13 | 123.9° | 121.9° |
| H2 | C4 | C3 | H9 | 2.3° | 0.1° |
| H4 | C8 | N2 | H10 | 31.8° | 28.0° |
| H5 | C8 | N2 | H10 | 90.7° | 93.9° |
| H7 | C15 | C16 | H15 | 1.1° | 0.0° |
| H8 | C17 | C16 | H15 | 0.0° | 0.0° |
| H8 | C17 | C18 | H16 | 1.1° | 0.1° |
| H10 | N2 | C9 | H12 | 89.7° | 93.9° |
| H10 | N2 | C9 | H13 | 33.0° | 28.0° |
