BA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | N12 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.49Å | |
| N12 | C13 | sing | 1.40Å | 1.42Å | |
| CL | C14 | sing | 1.74Å | 1.73Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| O20 | C4 | sing | 1.36Å | 1.35Å | |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C26 | sing | 1.51Å | 1.51Å | |
| C28 | C21 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | N25 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C21 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| N25 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | O7 | sing | 1.36Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| O7 | H12 | sing | 0.97Å | 0.95Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | C9 | 109.1° | 108.6° |
| C10 | N11 | N12 | 108.9° | 108.6° |
| N11 | C10 | H3 | 125.5° | 125.7° |
| C10 | C9 | C8 | 107.3° | 107.9° |
| C10 | C9 | H2 | 126.4° | 126.0° |
| C9 | C10 | H3 | 125.5° | 125.7° |
| N11 | N12 | C8 | 107.1° | 107.7° |
| N11 | N12 | C13 | 127.5° | 126.2° |
| C9 | C8 | N12 | 107.5° | 107.2° |
| C9 | C8 | C5 | 129.3° | 126.4° |
| C8 | C9 | H2 | 126.3° | 126.1° |
| N12 | C8 | C5 | 123.1° | 126.4° |
| C8 | N12 | C13 | 125.4° | 126.1° |
| C8 | C5 | C6 | 117.7° | 120.1° |
| C8 | C5 | C4 | 123.6° | 120.1° |
| N12 | C13 | C14 | 120.7° | 120.1° |
| N12 | C13 | C18 | 119.9° | 120.1° |
| CL | C14 | C13 | 118.3° | 120.0° |
| CL | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | C18 | 119.0° | 119.8° |
| C13 | C14 | C15 | 121.5° | 119.9° |
| C13 | C18 | C17 | 119.3° | 120.0° |
| C13 | C18 | H14 | 120.3° | 120.0° |
| C6 | C5 | C4 | 118.5° | 119.8° |
| C5 | C6 | C1 | 121.8° | 119.9° |
| C5 | C6 | H11 | 119.1° | 120.0° |
| C5 | C4 | O20 | 121.4° | 120.1° |
| C5 | C4 | C3 | 120.1° | 119.8° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C14 | C15 | H4 | 120.5° | 119.9° |
| O20 | C4 | C3 | 118.4° | 120.1° |
| C4 | O20 | H15 | 109.5° | 114.0° |
| C6 | C1 | C21 | 120.1° | 119.9° |
| C6 | C1 | C2 | 118.9° | 120.2° |
| C1 | C6 | H11 | 119.1° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C22 | C27 | C26 | 119.2° | 119.1° |
| C27 | C22 | C23 | 118.5° | 118.4° |
| C27 | C22 | H8 | 120.7° | 120.7° |
| C22 | C27 | H10 | 120.4° | 120.4° |
| C27 | C26 | C28 | 118.4° | 119.6° |
| C27 | C26 | N25 | 120.3° | 120.8° |
| C26 | C27 | H10 | 120.4° | 120.5° |
| C26 | C28 | C21 | 116.9° | 109.5° |
| C28 | C26 | N25 | 120.9° | 119.6° |
| C26 | C28 | H17 | 107.6° | 109.5° |
| C26 | C28 | H18 | 107.6° | 109.5° |
| C28 | C21 | C1 | 110.2° | 109.5° |
| C28 | C21 | H6 | 109.3° | 109.5° |
| C28 | C21 | H7 | 109.3° | 109.5° |
| C21 | C28 | H17 | 107.6° | 109.4° |
| C21 | C28 | H18 | 107.6° | 109.4° |
| C18 | C17 | C16 | 121.3° | 120.1° |
| C18 | C17 | H13 | 119.3° | 120.0° |
| C17 | C18 | H14 | 120.4° | 120.0° |
| C22 | C23 | C24 | 119.3° | 119.2° |
| C23 | C22 | H8 | 120.7° | 120.8° |
| C22 | C23 | H16 | 120.4° | 120.4° |
| C15 | C16 | C17 | 119.8° | 120.2° |
| C16 | C15 | H4 | 120.5° | 120.0° |
| C15 | C16 | H5 | 120.1° | 119.9° |
| C26 | N25 | C24 | 122.4° | 121.7° |
| C23 | C24 | N25 | 120.3° | 120.7° |
| C23 | C24 | H9 | 119.8° | 119.7° |
| C24 | C23 | H16 | 120.4° | 120.4° |
| C21 | C1 | C2 | 120.9° | 119.9° |
| C1 | C21 | H6 | 109.3° | 109.5° |
| C1 | C21 | H7 | 109.3° | 109.5° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C1 | C2 | O7 | 120.4° | 119.8° |
| N25 | C24 | H9 | 119.9° | 119.6° |
| C3 | C2 | O7 | 119.2° | 119.9° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| C17 | C16 | H5 | 120.1° | 119.9° |
| C16 | C17 | H13 | 119.3° | 119.9° |
| C2 | O7 | H12 | 109.5° | 114.0° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H17 | C28 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | C9 | H3 | 180.0° | 180.0° |
| N11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | N11 | N12 | C8 | 3.0° | 0.0° |
| C10 | N11 | N12 | C13 | 177.1° | 179.7° |
| N11 | C10 | C9 | H2 | 179.9° | 179.9° |
| C9 | C10 | N11 | N12 | 1.9° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | N12 | 1.7° | 0.0° |
| C10 | C9 | C8 | C5 | 180.0° | 179.7° |
| N11 | N12 | C8 | C9 | 2.8° | 0.0° |
| N11 | N12 | C8 | C13 | 179.9° | 179.7° |
| N11 | N12 | C8 | C5 | 178.8° | 179.7° |
| N11 | N12 | C13 | C14 | 83.4° | 49.1° |
| N11 | N12 | C13 | C18 | 103.4° | 130.6° |
| N12 | N11 | C10 | H3 | 178.1° | 180.0° |
| C9 | C8 | N12 | C5 | 178.4° | 179.8° |
| C9 | C8 | N12 | C13 | 177.3° | 179.8° |
| C9 | C8 | C5 | C6 | 120.9° | 132.0° |
| C9 | C8 | C5 | C4 | 63.5° | 48.5° |
| C8 | C9 | C10 | H3 | 179.9° | 179.9° |
| C8 | N12 | C13 | C14 | 96.5° | 131.2° |
| C8 | N12 | C13 | C18 | 76.7° | 49.0° |
| N12 | C8 | C5 | C6 | 61.1° | 48.3° |
| N12 | C8 | C5 | C4 | 114.6° | 131.2° |
| N12 | C8 | C9 | H2 | 178.3° | 179.9° |
| C5 | C8 | N12 | C13 | 1.2° | 0.0° |
| C8 | C5 | C6 | C4 | 175.9° | 179.5° |
| C8 | C5 | C4 | O20 | 7.1° | 0.2° |
| C8 | C5 | C6 | C1 | 175.8° | 180.0° |
| C8 | C5 | C4 | C3 | 176.8° | 179.8° |
| C5 | C8 | C9 | H2 | 0.0° | 0.1° |
| C8 | C5 | C6 | H11 | 4.2° | 0.0° |
| N12 | C13 | C14 | CL | 3.6° | 0.3° |
| N12 | C13 | C14 | C18 | 173.2° | 179.7° |
| N12 | C13 | C14 | C15 | 177.1° | 179.8° |
| N12 | C13 | C18 | C17 | 178.4° | 179.7° |
| N12 | C13 | C18 | H14 | 1.6° | 0.2° |
| CL | C14 | C13 | C15 | 179.3° | 180.0° |
| CL | C14 | C13 | C18 | 176.8° | 180.0° |
| CL | C14 | C15 | C16 | 178.9° | 179.9° |
| CL | C14 | C15 | H4 | 1.0° | 0.0° |
| C14 | C13 | C18 | C17 | 5.2° | 0.0° |
| C13 | C14 | C15 | C16 | 1.8° | 0.1° |
| C13 | C14 | C15 | H4 | 178.2° | 180.0° |
| C14 | C13 | C18 | H14 | 174.8° | 180.0° |
| C18 | C13 | C14 | C15 | 3.9° | 0.0° |
| C13 | C18 | C17 | H14 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 4.5° | 0.1° |
| C13 | C18 | C17 | H13 | 175.5° | 179.9° |
| C6 | C5 | C4 | O20 | 177.3° | 179.7° |
| C5 | C6 | C1 | H11 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.2° |
| C5 | C6 | C1 | C21 | 177.6° | 179.8° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C4 | O20 | C3 | 176.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C5 | C4 | C3 | H1 | 177.8° | 180.0° |
| C4 | C5 | C6 | H11 | 179.9° | 179.5° |
| C5 | C4 | O20 | H15 | 180.0° | 85.5° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C14 | C15 | C16 | H5 | 178.9° | 180.0° |
| O20 | C4 | C3 | C2 | 178.4° | 179.9° |
| O20 | C4 | C3 | H1 | 1.6° | 0.0° |
| C6 | C1 | C21 | C28 | 38.9° | 100.3° |
| C6 | C1 | C21 | C2 | 177.2° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | O7 | 176.3° | 179.7° |
| C6 | C1 | C21 | H6 | 159.0° | 139.7° |
| C6 | C1 | C21 | H7 | 81.3° | 19.8° |
| C4 | C3 | C2 | C1 | 1.9° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O7 | 175.0° | 179.9° |
| C3 | C4 | O20 | H15 | 3.8° | 94.6° |
| C22 | C27 | C26 | H10 | 180.0° | 180.0° |
| C22 | C27 | C26 | C28 | 175.1° | 180.0° |
| C27 | C22 | C23 | H8 | 180.0° | 179.8° |
| C22 | C27 | C26 | N25 | 2.5° | 0.0° |
| C27 | C22 | C23 | C24 | 1.7° | 0.2° |
| C27 | C22 | C23 | H16 | 178.3° | 179.7° |
| C27 | C26 | C28 | N25 | 172.5° | 179.9° |
| C27 | C26 | C28 | C21 | 114.1° | 125.0° |
| C26 | C27 | C22 | C23 | 2.7° | 0.0° |
| C27 | C26 | N25 | C24 | 1.3° | 0.3° |
| C26 | C27 | C22 | H8 | 177.3° | 179.8° |
| C27 | C26 | C28 | H17 | 124.9° | 5.0° |
| C27 | C26 | C28 | H18 | 7.0° | 115.0° |
| C26 | C28 | C21 | H17 | 121.1° | 120.0° |
| C26 | C28 | C21 | H18 | 121.1° | 120.1° |
| C26 | C28 | C21 | C1 | 171.5° | 180.0° |
| C28 | C26 | N25 | C24 | 173.6° | 179.7° |
| C26 | C28 | C21 | H6 | 51.3° | 60.0° |
| C26 | C28 | C21 | H7 | 68.4° | 60.0° |
| C28 | C26 | C27 | H10 | 4.9° | 0.0° |
| C26 | C28 | H17 | H18 | 116.6° | 120.0° |
| C21 | C28 | C26 | N25 | 73.4° | 55.0° |
| C28 | C21 | C1 | H6 | 120.1° | 120.0° |
| C28 | C21 | C1 | H7 | 120.1° | 120.0° |
| C28 | C21 | C1 | C2 | 138.3° | 80.0° |
| C28 | C21 | H6 | H7 | 119.7° | 120.0° |
| C21 | C28 | H17 | H18 | 116.7° | 119.9° |
| C18 | C17 | C16 | C15 | 2.5° | 0.0° |
| C18 | C17 | C16 | H13 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 177.5° | 180.0° |
| C22 | C23 | C24 | H16 | 180.0° | 179.9° |
| C22 | C23 | C24 | N25 | 0.5° | 0.5° |
| C22 | C23 | C24 | H9 | 179.5° | 179.9° |
| C23 | C22 | C27 | H10 | 177.3° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H13 | 177.5° | 180.0° |
| C26 | N25 | C24 | C23 | 0.2° | 0.6° |
| C26 | N25 | C24 | H9 | 179.8° | 180.0° |
| N25 | C26 | C27 | H10 | 177.5° | 180.0° |
| N25 | C26 | C28 | H17 | 47.7° | 175.0° |
| N25 | C26 | C28 | H18 | 165.5° | 65.1° |
| C23 | C24 | N25 | H9 | 180.0° | 179.4° |
| C24 | C23 | C22 | H8 | 178.3° | 180.0° |
| C21 | C1 | C2 | C3 | 176.6° | 180.0° |
| C21 | C1 | C2 | O7 | 6.5° | 0.0° |
| C1 | C21 | H6 | H7 | 119.7° | 120.0° |
| C21 | C1 | C6 | H11 | 2.4° | 0.2° |
| C1 | C21 | C28 | H17 | 67.5° | 60.0° |
| C1 | C21 | C28 | H18 | 50.4° | 59.9° |
| C1 | C2 | C3 | O7 | 176.9° | 180.0° |
| C1 | C2 | C3 | H1 | 178.1° | 180.0° |
| C2 | C1 | C21 | H6 | 18.2° | 40.1° |
| C2 | C1 | C21 | H7 | 101.6° | 160.0° |
| C2 | C1 | C6 | H11 | 179.6° | 179.5° |
| C1 | C2 | O7 | H12 | 180.0° | 90.0° |
| N25 | C24 | C23 | H16 | 179.5° | 179.4° |
| C3 | C2 | O7 | H12 | 3.1° | 90.0° |
| C17 | C16 | C15 | H4 | 179.0° | 180.0° |
| C16 | C17 | C18 | H14 | 175.5° | 180.0° |
| O7 | C2 | C3 | H1 | 5.0° | 0.0° |
| H2 | C9 | C10 | H3 | 0.1° | 0.1° |
| H4 | C15 | C16 | H5 | 1.0° | 0.0° |
| H5 | C16 | C17 | H13 | 2.5° | 0.0° |
| H6 | C21 | C28 | H17 | 172.4° | 180.0° |
| H6 | C21 | C28 | H18 | 69.7° | 60.1° |
| H7 | C21 | C28 | H17 | 52.6° | 60.1° |
| H7 | C21 | C28 | H18 | 170.5° | 180.0° |
| H8 | C22 | C27 | H10 | 2.7° | 0.2° |
| H8 | C22 | C23 | H16 | 1.7° | 0.1° |
| H9 | C24 | C23 | H16 | 0.5° | 0.0° |
| H13 | C17 | C18 | H14 | 4.5° | 0.0° |
