JED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| O2 | C6 | doub | 1.21Å | 1.36Å | |
| C12 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.48Å | |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.51Å | |
| C6 | O1 | sing | 1.35Å | 1.22Å | |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C1 | doub | 1.41Å | 1.43Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C14 | sing | 1.46Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.45Å | |
| C14 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C18 | BR1 | sing | 1.89Å | 1.89Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C10 | C9 | 119.6° | 119.9° |
| C13 | C10 | C11 | 120.8° | 119.9° |
| C10 | C13 | H4 | 109.5° | 109.5° |
| C10 | C13 | H5 | 109.5° | 109.4° |
| C10 | C13 | H6 | 109.5° | 109.5° |
| C9 | C10 | C11 | 119.6° | 120.2° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C10 | C9 | H13 | 119.6° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H2 | 120.1° | 119.9° |
| C9 | C8 | C7 | 120.9° | 119.9° |
| C9 | C8 | H12 | 119.6° | 120.0° |
| C8 | C9 | H13 | 119.6° | 120.0° |
| C11 | C12 | C7 | 120.8° | 119.9° |
| C12 | C11 | H2 | 120.1° | 119.9° |
| C11 | C12 | H3 | 119.6° | 120.1° |
| C8 | C7 | C12 | 118.1° | 119.7° |
| C8 | C7 | C3 | 120.0° | 120.1° |
| C7 | C8 | H12 | 119.6° | 120.1° |
| O2 | C6 | C5 | 114.3° | 120.0° |
| O2 | C6 | O1 | 121.4° | 120.0° |
| C12 | C7 | C3 | 121.8° | 120.2° |
| C7 | C12 | H3 | 119.6° | 120.0° |
| C7 | C3 | C4 | 122.6° | 119.3° |
| C7 | C3 | N1 | 115.7° | 119.3° |
| C3 | C4 | C5 | 120.6° | 119.2° |
| C4 | C3 | N1 | 121.7° | 121.4° |
| C3 | C4 | H11 | 119.7° | 120.4° |
| C4 | C5 | C6 | 116.6° | 121.0° |
| C4 | C5 | C1 | 116.3° | 117.9° |
| C5 | C4 | H11 | 119.7° | 120.4° |
| C5 | C6 | O1 | 124.3° | 120.0° |
| C6 | C5 | C1 | 127.0° | 121.0° |
| C6 | O1 | H1 | 109.5° | 117.0° |
| C3 | N1 | C2 | 119.2° | 121.9° |
| C5 | C1 | C2 | 118.9° | 119.4° |
| C5 | C1 | C14 | 136.5° | 134.1° |
| N1 | C2 | C1 | 123.3° | 120.1° |
| N1 | C2 | N2 | 125.0° | 133.2° |
| C2 | C1 | C14 | 104.6° | 106.5° |
| C1 | C2 | N2 | 111.7° | 106.6° |
| C1 | C14 | C15 | 134.5° | 126.3° |
| C1 | C14 | N3 | 106.5° | 107.5° |
| C2 | N2 | N3 | 104.9° | 109.4° |
| C2 | N2 | H14 | 127.5° | 125.3° |
| C19 | C20 | C15 | 119.9° | 119.9° |
| C20 | C19 | C18 | 118.1° | 120.1° |
| C20 | C19 | H9 | 121.0° | 119.9° |
| C19 | C20 | H10 | 120.0° | 120.0° |
| C20 | C15 | C14 | 120.8° | 120.1° |
| C20 | C15 | C16 | 120.8° | 119.8° |
| C15 | C20 | H10 | 120.0° | 120.1° |
| C19 | C18 | BR1 | 119.8° | 119.9° |
| C19 | C18 | C17 | 122.5° | 120.2° |
| C18 | C19 | H9 | 121.0° | 120.0° |
| C15 | C14 | N3 | 118.9° | 126.3° |
| C14 | C15 | C16 | 118.2° | 120.1° |
| C14 | N3 | N2 | 112.1° | 110.0° |
| C15 | C16 | C17 | 119.3° | 119.9° |
| C15 | C16 | H7 | 120.4° | 120.1° |
| N3 | N2 | H14 | 127.5° | 125.3° |
| BR1 | C18 | C17 | 117.7° | 119.9° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C18 | C17 | H8 | 120.3° | 119.9° |
| C17 | C16 | H7 | 120.4° | 120.0° |
| C16 | C17 | H8 | 120.4° | 119.9° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.4° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C10 | C9 | C11 | 180.0° | 180.0° |
| C13 | C10 | C9 | C8 | 179.7° | 179.5° |
| C13 | C10 | C11 | C12 | 179.5° | 180.0° |
| C13 | C10 | C11 | H2 | 0.6° | 0.3° |
| C10 | C13 | H4 | H5 | 120.0° | 120.0° |
| C10 | C13 | H4 | H6 | 120.0° | 120.0° |
| C10 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | C10 | C9 | H13 | 0.3° | 0.0° |
| C10 | C9 | C8 | H13 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.8° |
| C9 | C10 | C11 | H2 | 179.4° | 179.7° |
| C9 | C10 | C13 | H4 | 90.0° | 90.0° |
| C9 | C10 | C13 | H5 | 150.0° | 150.0° |
| C9 | C10 | C13 | H6 | 30.0° | 30.0° |
| C10 | C9 | C8 | H12 | 179.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.3° | 0.5° |
| C10 | C11 | C12 | H2 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 0.6° | 0.3° |
| C10 | C11 | C12 | H3 | 179.4° | 179.8° |
| C11 | C10 | C13 | H4 | 90.0° | 90.0° |
| C11 | C10 | C13 | H5 | 30.0° | 30.0° |
| C11 | C10 | C13 | H6 | 150.0° | 150.0° |
| C11 | C10 | C9 | H13 | 179.7° | 180.0° |
| C9 | C8 | C7 | H12 | 180.0° | 179.4° |
| C9 | C8 | C7 | C12 | 2.1° | 0.5° |
| C9 | C8 | C7 | C3 | 180.0° | 179.5° |
| C11 | C12 | C7 | C8 | 1.9° | 0.0° |
| C11 | C12 | C7 | H3 | 180.0° | 180.0° |
| C11 | C12 | C7 | C3 | 179.7° | 179.9° |
| C8 | C7 | C12 | C3 | 177.8° | 179.9° |
| C8 | C7 | C3 | C4 | 30.7° | 0.6° |
| C8 | C7 | C3 | N1 | 149.8° | 180.0° |
| C8 | C7 | C12 | H3 | 178.1° | 180.0° |
| C7 | C8 | C9 | H13 | 179.0° | 179.7° |
| O2 | C6 | C5 | C4 | 70.4° | 130.5° |
| O2 | C6 | C5 | O1 | 179.8° | 180.0° |
| O2 | C6 | C5 | C1 | 106.3° | 49.5° |
| O2 | C6 | O1 | H1 | 0.0° | 0.0° |
| C12 | C7 | C3 | C4 | 151.6° | 179.5° |
| C12 | C7 | C3 | N1 | 28.0° | 0.1° |
| C7 | C12 | C11 | H2 | 179.5° | 179.9° |
| C12 | C7 | C8 | H12 | 177.9° | 180.0° |
| C7 | C3 | C4 | N1 | 179.5° | 179.4° |
| C7 | C3 | C4 | C5 | 177.7° | 179.8° |
| C7 | C3 | N1 | C2 | 179.4° | 179.9° |
| C3 | C7 | C12 | H3 | 0.3° | 0.0° |
| C7 | C3 | C4 | H11 | 2.4° | 0.5° |
| C3 | C7 | C8 | H12 | 0.0° | 0.1° |
| C3 | C4 | C5 | H11 | 180.0° | 179.3° |
| C3 | C4 | C5 | C6 | 178.6° | 179.5° |
| C3 | C4 | C5 | C1 | 1.5° | 0.5° |
| C4 | C3 | N1 | C2 | 1.0° | 0.5° |
| C4 | C5 | C6 | C1 | 176.7° | 180.0° |
| C4 | C5 | C6 | O1 | 109.4° | 49.5° |
| C5 | C4 | C3 | N1 | 2.8° | 0.7° |
| C4 | C5 | C1 | C2 | 1.3° | 0.0° |
| C4 | C5 | C1 | C14 | 178.5° | 179.7° |
| C6 | C5 | C1 | C2 | 175.4° | 180.0° |
| C6 | C5 | C1 | C14 | 1.8° | 0.4° |
| C5 | C6 | O1 | H1 | 179.8° | 180.0° |
| C6 | C5 | C4 | H11 | 1.4° | 0.2° |
| O1 | C6 | C5 | C1 | 73.9° | 130.4° |
| C3 | N1 | C2 | C1 | 2.0° | 0.0° |
| C3 | N1 | C2 | N2 | 178.4° | 179.9° |
| N1 | C3 | C4 | H11 | 177.2° | 179.9° |
| C5 | C1 | C2 | N1 | 3.2° | 0.3° |
| C5 | C1 | C2 | C14 | 178.1° | 179.7° |
| C5 | C1 | C2 | N2 | 180.0° | 179.8° |
| C5 | C1 | C14 | C15 | 2.8° | 0.3° |
| C5 | C1 | C14 | N3 | 178.7° | 179.7° |
| C1 | C5 | C4 | H11 | 178.4° | 179.8° |
| N1 | C2 | C1 | N2 | 176.8° | 180.0° |
| N1 | C2 | C1 | C14 | 178.8° | 180.0° |
| N1 | C2 | N2 | N3 | 176.1° | 180.0° |
| N1 | C2 | N2 | H14 | 4.0° | 0.0° |
| C2 | C1 | C14 | C15 | 179.7° | 180.0° |
| C2 | C1 | C14 | N3 | 3.7° | 0.0° |
| C1 | C2 | N2 | N3 | 0.7° | 0.0° |
| C1 | C2 | N2 | H14 | 179.3° | 180.0° |
| C14 | C1 | C2 | N2 | 1.9° | 0.0° |
| C1 | C14 | C15 | C20 | 43.6° | 134.6° |
| C1 | C14 | C15 | N3 | 175.5° | 179.9° |
| C1 | C14 | C15 | C16 | 131.1° | 45.7° |
| C1 | C14 | N3 | N2 | 4.5° | 0.0° |
| C2 | N2 | N3 | C14 | 3.3° | 0.0° |
| C2 | N2 | N3 | H14 | 180.0° | 180.0° |
| C19 | C20 | C15 | H10 | 180.0° | 179.5° |
| C20 | C19 | C18 | H9 | 180.0° | 179.8° |
| C19 | C20 | C15 | C14 | 170.1° | 179.7° |
| C19 | C20 | C15 | C16 | 4.4° | 0.5° |
| C20 | C19 | C18 | BR1 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.5° | 0.3° |
| C15 | C20 | C19 | C18 | 2.5° | 0.6° |
| C20 | C15 | C14 | C16 | 174.6° | 179.8° |
| C20 | C15 | C14 | N3 | 140.9° | 45.5° |
| C20 | C15 | C16 | C17 | 3.2° | 0.2° |
| C20 | C15 | C16 | H7 | 176.8° | 179.7° |
| C15 | C20 | C19 | H9 | 177.5° | 179.7° |
| C19 | C18 | BR1 | C17 | 179.5° | 179.9° |
| C19 | C18 | C17 | C16 | 1.7° | 0.0° |
| C19 | C18 | C17 | H8 | 178.3° | 180.0° |
| C18 | C19 | C20 | H10 | 177.5° | 180.0° |
| C15 | C14 | N3 | N2 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 171.4° | 180.0° |
| C14 | C15 | C16 | H7 | 8.6° | 0.0° |
| C14 | C15 | C20 | H10 | 9.9° | 0.2° |
| N3 | C14 | C15 | C16 | 44.5° | 134.3° |
| C14 | N3 | N2 | H14 | 176.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C15 | C16 | C17 | H8 | 179.8° | 179.9° |
| C16 | C15 | C20 | H10 | 175.6° | 180.0° |
| BR1 | C18 | C17 | C16 | 178.8° | 180.0° |
| BR1 | C18 | C17 | H8 | 1.2° | 0.0° |
| BR1 | C18 | C19 | H9 | 0.0° | 0.0° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | H7 | 179.8° | 180.0° |
| C17 | C18 | C19 | H9 | 179.5° | 179.9° |
| H2 | C11 | C12 | H3 | 0.5° | 0.1° |
| H4 | C13 | H5 | H6 | 119.9° | 120.0° |
| H7 | C16 | C17 | H8 | 0.2° | 0.0° |
| H9 | C19 | C20 | H10 | 2.5° | 0.2° |
| H12 | C8 | C9 | H13 | 1.0° | 0.3° |
