BAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C14 | sing | 1.51Å | 1.51Å | |
| N13 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.36Å | 1.31Å | Aromatic |
| F22 | C17 | sing | 1.35Å | 1.35Å | |
| C15 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C11 | C4 | sing | 1.48Å | 1.47Å | |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| O8 | C3 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C6 | C9 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| O8 | H12 | sing | 0.97Å | 0.95Å | |
| N12 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C14 | N13 | 124.0° | 125.7° |
| C23 | C14 | C15 | 128.1° | 125.7° |
| C14 | C23 | H15 | 109.5° | 109.5° |
| C14 | C23 | H16 | 109.5° | 109.5° |
| C14 | C23 | H17 | 109.4° | 109.4° |
| C14 | N13 | N12 | 108.8° | 109.1° |
| N13 | C14 | C15 | 107.4° | 108.6° |
| N13 | N12 | C11 | 108.1° | 108.0° |
| N13 | N12 | H13 | 125.9° | 126.0° |
| C14 | C15 | C11 | 106.7° | 107.3° |
| C14 | C15 | C16 | 128.4° | 126.4° |
| N12 | C11 | C15 | 108.5° | 107.0° |
| N12 | C11 | C4 | 124.5° | 126.5° |
| C11 | N12 | H13 | 126.0° | 125.9° |
| F22 | C17 | C16 | 117.9° | 120.1° |
| F22 | C17 | C18 | 121.8° | 120.0° |
| C11 | C15 | C16 | 124.8° | 126.4° |
| C15 | C11 | C4 | 126.8° | 126.5° |
| C15 | C16 | C17 | 119.2° | 120.1° |
| C15 | C16 | C21 | 121.8° | 120.2° |
| C11 | C4 | C5 | 120.3° | 120.2° |
| C11 | C4 | C3 | 119.7° | 120.1° |
| C16 | C17 | C18 | 120.2° | 119.9° |
| C17 | C16 | C21 | 118.9° | 119.7° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C17 | C18 | H14 | 119.7° | 120.0° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | H9 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.0° | 119.7° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H10 | 120.3° | 120.0° |
| C4 | C3 | O8 | 121.1° | 120.1° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C18 | C19 | C20 | 119.4° | 120.3° |
| C18 | C19 | H7 | 120.3° | 119.9° |
| C19 | C18 | H14 | 119.7° | 120.0° |
| O8 | C3 | C2 | 118.6° | 120.1° |
| C3 | O8 | H12 | 109.5° | 114.0° |
| C5 | C6 | C9 | 116.4° | 119.9° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C6 | C5 | H10 | 120.3° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C21 | C20 | C19 | 120.3° | 120.2° |
| C21 | C20 | H8 | 119.8° | 119.9° |
| C20 | C21 | H9 | 119.8° | 120.1° |
| C10 | C9 | C6 | 108.8° | 109.5° |
| C10 | C9 | H2 | 109.6° | 109.5° |
| C10 | C9 | H3 | 109.7° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.4° |
| C9 | C10 | H5 | 109.5° | 109.4° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C6 | C1 | 123.6° | 119.8° |
| C6 | C9 | H2 | 109.6° | 109.4° |
| C6 | C9 | H3 | 109.6° | 109.5° |
| C6 | C1 | C2 | 119.9° | 120.2° |
| C6 | C1 | O7 | 122.6° | 119.9° |
| C20 | C19 | H7 | 120.3° | 119.8° |
| C19 | C20 | H8 | 119.8° | 119.9° |
| C2 | C1 | O7 | 117.5° | 119.9° |
| C1 | C2 | H1 | 119.9° | 120.0° |
| C1 | O7 | H11 | 109.5° | 114.0° |
| H2 | C9 | H3 | 109.5° | 109.4° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.4° | 109.5° |
| H15 | C23 | H17 | 109.5° | 109.4° |
| H16 | C23 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C14 | N13 | C15 | 172.4° | 179.8° |
| C23 | C14 | N13 | N12 | 177.4° | 179.8° |
| C23 | C14 | C15 | C11 | 178.4° | 179.9° |
| C23 | C14 | C15 | C16 | 5.0° | 0.0° |
| C14 | C23 | H15 | H16 | 120.0° | 120.0° |
| C14 | C23 | H15 | H17 | 120.0° | 119.9° |
| C14 | C23 | H16 | H17 | 120.0° | 120.0° |
| C14 | N13 | N12 | C11 | 1.4° | 0.2° |
| N13 | C14 | C15 | C11 | 6.4° | 0.1° |
| N13 | C14 | C15 | C16 | 177.0° | 179.8° |
| C14 | N13 | N12 | H13 | 178.6° | 179.9° |
| N13 | C14 | C23 | H15 | 0.0° | 90.3° |
| N13 | C14 | C23 | H16 | 120.0° | 29.8° |
| N13 | C14 | C23 | H17 | 120.0° | 149.8° |
| N12 | N13 | C14 | C15 | 4.9° | 0.0° |
| N13 | N12 | C11 | H13 | 180.0° | 180.0° |
| N13 | N12 | C11 | C15 | 2.7° | 0.2° |
| N13 | N12 | C11 | C4 | 178.4° | 180.0° |
| C14 | C15 | C11 | N12 | 5.7° | 0.2° |
| C14 | C15 | C11 | C16 | 176.7° | 179.9° |
| C14 | C15 | C11 | C4 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 63.2° | 90.3° |
| C14 | C15 | C16 | C21 | 116.1° | 89.9° |
| C15 | C14 | C23 | H15 | 170.8° | 89.9° |
| C15 | C14 | C23 | H16 | 50.8° | 150.0° |
| C15 | C14 | C23 | H17 | 69.2° | 30.0° |
| N12 | C11 | C15 | C4 | 175.6° | 179.8° |
| N12 | C11 | C15 | C16 | 177.6° | 179.7° |
| N12 | C11 | C4 | C5 | 124.3° | 65.3° |
| N12 | C11 | C4 | C3 | 54.3° | 114.7° |
| F22 | C17 | C16 | C15 | 2.7° | 0.1° |
| F22 | C17 | C16 | C18 | 176.2° | 179.9° |
| F22 | C17 | C16 | C21 | 176.6° | 179.7° |
| F22 | C17 | C18 | C19 | 178.2° | 180.0° |
| F22 | C17 | C18 | H14 | 1.8° | 0.1° |
| C11 | C15 | C16 | C17 | 112.9° | 89.8° |
| C11 | C15 | C16 | C21 | 67.9° | 90.0° |
| C15 | C11 | C4 | C5 | 60.7° | 114.9° |
| C15 | C11 | C4 | C3 | 120.6° | 65.0° |
| C15 | C11 | N12 | H13 | 177.3° | 179.8° |
| C16 | C15 | C11 | C4 | 2.0° | 0.1° |
| C15 | C16 | C17 | C21 | 179.3° | 179.8° |
| C15 | C16 | C17 | C18 | 178.9° | 180.0° |
| C15 | C16 | C21 | C20 | 179.9° | 180.0° |
| C15 | C16 | C21 | H9 | 0.1° | 0.0° |
| C11 | C4 | C5 | C3 | 178.6° | 180.0° |
| C11 | C4 | C3 | O8 | 0.8° | 0.0° |
| C11 | C4 | C5 | C6 | 178.0° | 179.8° |
| C11 | C4 | C3 | C2 | 178.9° | 180.0° |
| C11 | C4 | C5 | H10 | 2.1° | 0.0° |
| C4 | C11 | N12 | H13 | 1.6° | 0.0° |
| C16 | C17 | C18 | C19 | 2.2° | 0.1° |
| C17 | C16 | C21 | C20 | 0.8° | 0.3° |
| C17 | C16 | C21 | H9 | 179.2° | 179.7° |
| C16 | C17 | C18 | H14 | 177.8° | 180.0° |
| C18 | C17 | C16 | C21 | 0.4° | 0.2° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 2.8° | 0.3° |
| C17 | C18 | C19 | H7 | 177.2° | 179.9° |
| C16 | C21 | C20 | H9 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.1° |
| C16 | C21 | C20 | H8 | 179.8° | 179.9° |
| C5 | C4 | C3 | O8 | 179.4° | 180.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C4 | C5 | C6 | C9 | 175.9° | 180.0° |
| C4 | C5 | C6 | C1 | 4.2° | 0.4° |
| C4 | C3 | O8 | C2 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C4 | C3 | C2 | C1 | 2.0° | 0.0° |
| C4 | C3 | C2 | H1 | 178.0° | 180.0° |
| C3 | C4 | C5 | H10 | 179.3° | 180.0° |
| C4 | C3 | O8 | H12 | 180.0° | 90.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.2° |
| C18 | C19 | C20 | H7 | 180.0° | 179.8° |
| C18 | C19 | C20 | H8 | 178.5° | 179.7° |
| O8 | C3 | C2 | C1 | 179.8° | 180.0° |
| O8 | C3 | C2 | H1 | 0.2° | 0.0° |
| C5 | C6 | C9 | C10 | 91.3° | 99.9° |
| C5 | C6 | C9 | C1 | 179.9° | 179.6° |
| C5 | C6 | C1 | C2 | 4.7° | 0.4° |
| C5 | C6 | C1 | O7 | 177.5° | 179.8° |
| C5 | C6 | C9 | H2 | 148.8° | 20.1° |
| C5 | C6 | C9 | H3 | 28.6° | 140.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O7 | 179.5° | 180.0° |
| C2 | C3 | O8 | H12 | 1.8° | 90.0° |
| C21 | C20 | C19 | H8 | 180.0° | 179.9° |
| C21 | C20 | C19 | H7 | 178.4° | 180.0° |
| C10 | C9 | C6 | H2 | 119.9° | 120.0° |
| C10 | C9 | C6 | H3 | 119.9° | 120.1° |
| C10 | C9 | C6 | C1 | 88.8° | 80.5° |
| C10 | C9 | H2 | H3 | 120.3° | 120.1° |
| C9 | C10 | H4 | H5 | 120.0° | 119.9° |
| C9 | C10 | H4 | H6 | 120.0° | 120.0° |
| C9 | C10 | H5 | H6 | 120.0° | 120.1° |
| C9 | C6 | C1 | C2 | 175.5° | 180.0° |
| C9 | C6 | C1 | O7 | 2.4° | 0.2° |
| C6 | C9 | H2 | H3 | 120.3° | 120.0° |
| C6 | C9 | C10 | H4 | 180.0° | 60.0° |
| C6 | C9 | C10 | H5 | 60.0° | 180.0° |
| C6 | C9 | C10 | H6 | 60.0° | 59.9° |
| C9 | C6 | C5 | H10 | 4.1° | 0.2° |
| C6 | C1 | C2 | O7 | 178.0° | 179.8° |
| C6 | C1 | C2 | H1 | 178.5° | 179.8° |
| C1 | C6 | C9 | H2 | 31.0° | 159.5° |
| C1 | C6 | C9 | H3 | 151.2° | 39.6° |
| C1 | C6 | C5 | H10 | 175.8° | 179.8° |
| C6 | C1 | O7 | H11 | 180.0° | 90.3° |
| C19 | C20 | C21 | H9 | 179.8° | 180.0° |
| C20 | C19 | C18 | H14 | 177.2° | 179.8° |
| C2 | C1 | O7 | H11 | 2.1° | 89.9° |
| O7 | C1 | C2 | H1 | 0.5° | 0.0° |
| H2 | C9 | C10 | H4 | 60.1° | 180.0° |
| H2 | C9 | C10 | H5 | 59.9° | 60.0° |
| H2 | C9 | C10 | H6 | 179.9° | 60.0° |
| H3 | C9 | C10 | H4 | 60.1° | 60.0° |
| H3 | C9 | C10 | H5 | 179.9° | 60.0° |
| H3 | C9 | C10 | H6 | 59.9° | 180.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C19 | C20 | H8 | 1.5° | 0.1° |
| H7 | C19 | C18 | H14 | 2.8° | 0.0° |
| H8 | C20 | C21 | H9 | 0.2° | 0.1° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
