A1B9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C12 | sing | 1.89Å | 1.90Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C17 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C1 | sing | 1.47Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 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 | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C12 | C13 | 117.7° | 119.5° |
| BR1 | C12 | C11 | 119.2° | 119.6° |
| C14 | C13 | C12 | 117.5° | 120.2° |
| C13 | C14 | N3 | 130.6° | 133.3° |
| C13 | C14 | C17 | 121.4° | 119.5° |
| C14 | C13 | H7 | 121.3° | 119.9° |
| C13 | C12 | C11 | 123.0° | 120.9° |
| C12 | C13 | H7 | 121.2° | 119.9° |
| C14 | N3 | C15 | 108.8° | 109.9° |
| N3 | C14 | C17 | 107.9° | 107.1° |
| C14 | N3 | H2 | 125.6° | 125.1° |
| N3 | C15 | C16 | 109.9° | 109.9° |
| C15 | N3 | H2 | 125.6° | 125.0° |
| N3 | C15 | H8 | 125.0° | 125.1° |
| C14 | C17 | C16 | 106.4° | 106.1° |
| C14 | C17 | C10 | 119.8° | 119.8° |
| C12 | C11 | C10 | 120.8° | 120.2° |
| C12 | C11 | H14 | 119.6° | 119.9° |
| C15 | C16 | C17 | 107.0° | 107.0° |
| C16 | C15 | H8 | 125.1° | 125.0° |
| C15 | C16 | H15 | 126.5° | 126.5° |
| C16 | C17 | C10 | 133.7° | 134.0° |
| C17 | C16 | H15 | 126.5° | 126.5° |
| C17 | C10 | C11 | 117.4° | 119.3° |
| C17 | C10 | C1 | 119.4° | 120.4° |
| C11 | C10 | C1 | 123.2° | 120.3° |
| C10 | C11 | H14 | 119.6° | 119.9° |
| C10 | C1 | O1 | 119.3° | 120.0° |
| C10 | C1 | N1 | 118.7° | 120.0° |
| O1 | C1 | N1 | 121.9° | 120.0° |
| C1 | N1 | C2 | 125.5° | 120.0° |
| C1 | N1 | H1 | 117.2° | 120.0° |
| N1 | C2 | C7 | 119.6° | 120.1° |
| N1 | C2 | C3 | 120.2° | 120.1° |
| C2 | N1 | H1 | 117.3° | 120.0° |
| C7 | C2 | C3 | 120.2° | 119.8° |
| C2 | C7 | C6 | 118.7° | 120.0° |
| C2 | C7 | H4 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H9 | 119.7° | 120.0° |
| C7 | C6 | C5 | 120.7° | 120.0° |
| C7 | C6 | C8 | 129.8° | 131.7° |
| C6 | C7 | H4 | 120.7° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H3 | 120.5° | 119.9° |
| C4 | C3 | H9 | 119.6° | 120.0° |
| C5 | C6 | C8 | 109.4° | 108.3° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | C9 | 109.6° | 108.2° |
| C6 | C8 | N2 | 102.1° | 105.7° |
| C6 | C8 | H5 | 111.3° | 110.2° |
| C6 | C8 | H6 | 111.3° | 110.2° |
| C4 | C5 | C9 | 129.6° | 131.7° |
| C5 | C4 | H3 | 120.5° | 120.0° |
| C5 | C9 | N2 | 101.7° | 105.7° |
| C5 | C9 | H12 | 111.3° | 110.2° |
| C5 | C9 | H13 | 111.4° | 110.2° |
| C8 | N2 | C9 | 108.4° | 103.9° |
| N2 | C8 | H5 | 111.3° | 110.2° |
| N2 | C8 | H6 | 111.3° | 110.2° |
| C8 | N2 | H10 | 109.7° | 111.0° |
| C9 | N2 | H10 | 109.7° | 111.0° |
| N2 | C9 | H12 | 111.4° | 110.2° |
| N2 | C9 | H13 | 111.4° | 110.2° |
| H5 | C8 | H6 | 109.5° | 110.2° |
| H12 | C9 | H13 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C12 | C13 | C14 | 177.0° | 180.0° |
| BR1 | C12 | C13 | C11 | 176.6° | 179.9° |
| BR1 | C12 | C11 | C10 | 175.5° | 180.0° |
| BR1 | C12 | C13 | H7 | 3.0° | 0.0° |
| BR1 | C12 | C11 | H14 | 4.5° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C13 | C14 | N3 | C17 | 176.5° | 179.9° |
| C13 | C14 | N3 | C15 | 175.6° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C17 | C16 | 177.1° | 180.0° |
| C13 | C14 | C17 | C10 | 2.1° | 0.1° |
| C13 | C14 | N3 | H2 | 4.4° | 0.2° |
| C12 | C13 | C14 | N3 | 176.2° | 179.9° |
| C12 | C13 | C14 | C17 | 0.1° | 0.0° |
| C13 | C12 | C11 | C10 | 1.0° | 0.1° |
| C13 | C12 | C11 | H14 | 179.0° | 180.0° |
| C14 | N3 | C15 | H2 | 180.0° | 179.8° |
| C14 | N3 | C15 | C16 | 1.6° | 0.0° |
| N3 | C14 | C17 | C16 | 0.2° | 0.0° |
| N3 | C14 | C17 | C10 | 179.0° | 180.0° |
| N3 | C14 | C13 | H7 | 3.8° | 0.0° |
| C14 | N3 | C15 | H8 | 178.4° | 179.9° |
| C15 | N3 | C14 | C17 | 0.8° | 0.0° |
| N3 | C15 | C16 | H8 | 180.0° | 179.9° |
| N3 | C15 | C16 | C17 | 1.7° | 0.0° |
| N3 | C15 | C16 | H15 | 178.2° | 180.0° |
| C14 | C17 | C16 | C15 | 1.2° | 0.0° |
| C14 | C17 | C16 | C10 | 179.1° | 179.9° |
| C14 | C17 | C10 | C11 | 3.5° | 0.1° |
| C14 | C17 | C10 | C1 | 177.2° | 180.0° |
| C17 | C14 | N3 | H2 | 179.2° | 179.7° |
| C17 | C14 | C13 | H7 | 179.9° | 180.0° |
| C14 | C17 | C16 | H15 | 178.8° | 180.0° |
| C12 | C11 | C10 | C17 | 2.9° | 0.1° |
| C12 | C11 | C10 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | C1 | 177.7° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 179.9° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C10 | 177.9° | 180.0° |
| C16 | C15 | N3 | H2 | 178.4° | 179.8° |
| C16 | C17 | C10 | C11 | 175.5° | 179.9° |
| C16 | C17 | C10 | C1 | 3.9° | 0.1° |
| C17 | C16 | C15 | H8 | 178.3° | 180.0° |
| C17 | C10 | C11 | C1 | 179.3° | 179.8° |
| C17 | C10 | C1 | O1 | 22.9° | 0.1° |
| C17 | C10 | C1 | N1 | 154.0° | 180.0° |
| C17 | C10 | C11 | H14 | 177.1° | 179.9° |
| C10 | C17 | C16 | H15 | 2.2° | 0.1° |
| C11 | C10 | C1 | O1 | 157.8° | 179.9° |
| C11 | C10 | C1 | N1 | 25.4° | 0.1° |
| C10 | C1 | O1 | N1 | 176.8° | 180.0° |
| C10 | C1 | N1 | C2 | 178.8° | 174.7° |
| C10 | C1 | N1 | H1 | 1.2° | 5.0° |
| C1 | C10 | C11 | H14 | 2.3° | 0.1° |
| O1 | C1 | N1 | C2 | 4.4° | 5.3° |
| O1 | C1 | N1 | H1 | 175.6° | 175.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C7 | 137.3° | 146.8° |
| C1 | N1 | C2 | C3 | 40.2° | 33.5° |
| N1 | C2 | C7 | C3 | 177.5° | 179.7° |
| N1 | C2 | C7 | C6 | 179.9° | 180.0° |
| N1 | C2 | C3 | C4 | 178.6° | 179.7° |
| N1 | C2 | C7 | H4 | 0.1° | 0.1° |
| N1 | C2 | C3 | H9 | 1.4° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 1.1° | 0.6° |
| C2 | C7 | C6 | C5 | 4.4° | 0.0° |
| C2 | C7 | C6 | C8 | 176.6° | 179.9° |
| C7 | C2 | N1 | H1 | 42.7° | 33.4° |
| C7 | C2 | C3 | H9 | 178.8° | 179.6° |
| C3 | C2 | C7 | C6 | 2.7° | 0.3° |
| C2 | C3 | C4 | H9 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.3° | 0.6° |
| C3 | C2 | N1 | H1 | 139.8° | 146.3° |
| C2 | C3 | C4 | H3 | 178.7° | 179.7° |
| C3 | C2 | C7 | H4 | 177.4° | 179.7° |
| C7 | C6 | C5 | C8 | 179.2° | 180.0° |
| C7 | C6 | C5 | C4 | 4.6° | NaN° |
| C7 | C6 | C5 | C9 | 179.3° | 180.0° |
| C7 | C6 | C8 | N2 | 162.9° | 162.5° |
| C7 | C6 | C8 | H5 | 78.3° | 78.5° |
| C7 | C6 | C8 | H6 | 44.1° | 43.4° |
| C3 | C4 | C5 | C6 | 3.0° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C9 | 176.5° | 179.8° |
| C6 | C5 | C4 | C9 | 173.5° | 180.0° |
| C5 | C6 | C8 | N2 | 16.2° | 17.5° |
| C6 | C5 | C9 | N2 | 18.6° | 17.5° |
| C6 | C5 | C4 | H3 | 177.0° | 180.0° |
| C5 | C6 | C7 | H4 | 175.7° | 180.0° |
| C5 | C6 | C8 | H5 | 102.6° | 101.6° |
| C5 | C6 | C8 | H6 | 135.0° | 136.6° |
| C6 | C5 | C9 | H12 | 137.3° | 136.6° |
| C6 | C5 | C9 | H13 | 100.2° | 101.5° |
| C8 | C6 | C5 | C4 | 176.2° | 180.0° |
| C8 | C6 | C5 | C9 | 1.5° | 0.0° |
| C6 | C8 | N2 | H5 | 118.8° | 119.0° |
| C6 | C8 | N2 | H6 | 118.8° | 119.1° |
| C6 | C8 | N2 | C9 | 28.4° | 27.6° |
| C8 | C6 | C7 | H4 | 3.3° | 0.0° |
| C6 | C8 | H5 | H6 | 123.5° | 121.9° |
| C6 | C8 | N2 | H10 | 148.2° | 147.0° |
| C4 | C5 | C9 | N2 | 167.4° | 162.5° |
| C5 | C4 | C3 | H9 | 178.7° | 179.7° |
| C4 | C5 | C9 | H12 | 48.6° | 43.4° |
| C4 | C5 | C9 | H13 | 73.9° | 78.5° |
| C5 | C9 | N2 | C8 | 29.2° | 27.6° |
| C5 | C9 | N2 | H12 | 118.7° | 119.0° |
| C5 | C9 | N2 | H13 | 118.8° | 119.0° |
| C9 | C5 | C4 | H3 | 3.5° | 0.0° |
| C5 | C9 | N2 | H10 | 149.0° | 147.0° |
| C5 | C9 | H12 | H13 | 123.6° | 121.9° |
| C8 | N2 | C9 | H10 | 119.8° | 119.4° |
| N2 | C8 | H5 | H6 | 123.4° | 121.9° |
| C8 | N2 | C9 | H12 | 147.9° | 146.7° |
| C8 | N2 | C9 | H13 | 89.6° | 91.4° |
| C9 | N2 | C8 | H5 | 90.4° | 91.4° |
| C9 | N2 | C8 | H6 | 147.2° | 146.7° |
| N2 | C9 | H12 | H13 | 123.6° | 121.9° |
| H2 | N3 | C15 | H8 | 1.6° | 0.3° |
| H3 | C4 | C3 | H9 | 1.3° | 0.1° |
| H5 | C8 | N2 | H10 | 29.4° | 27.9° |
| H6 | C8 | N2 | H10 | 93.0° | 93.9° |
| H8 | C15 | C16 | H15 | 1.7° | 0.0° |
| H10 | N2 | C9 | H12 | 92.3° | 94.0° |
| H10 | N2 | C9 | H13 | 30.2° | 28.0° |
