8BS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N12 | sing | 1.47Å | 1.44Å | |
| C13 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
| C13 | N14 | doub | 1.30Å | 1.32Å | Aromatic |
| N12 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| N14 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | O22 | sing | 1.43Å | 1.43Å | |
| O22 | C21 | sing | 1.36Å | 1.37Å | |
| N11 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N16 | sing | 1.38Å | 1.41Å | |
| C8 | N7 | doub | 1.33Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.41Å | 1.36Å | |
| C6 | N7 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N4 | sing | 1.39Å | 1.38Å | |
| F25 | C2 | sing | 1.40Å | 1.37Å | |
| C21 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C21 | N20 | doub | 1.31Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | N4 | sing | 1.49Å | 1.45Å | |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| N4 | C5 | sing | 1.48Å | 1.46Å | |
| N20 | N19 | sing | 1.40Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.55Å | 1.52Å | |
| C18 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C1 | sing | 1.54Å | 1.53Å | |
| N19 | C24 | sing | 1.46Å | 1.44Å | |
| C1 | N26 | sing | 1.46Å | 1.47Å | |
| N26 | C27 | sing | 1.35Å | 1.39Å | |
| C27 | O30 | doub | 1.21Å | 1.23Å | |
| C27 | C28 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N26 | H21 | sing | 0.97Å | 1.00Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N12 | C13 | 126.5° | 126.3° |
| C15 | N12 | C10 | 126.2° | 126.3° |
| N12 | C15 | H4 | 109.5° | 109.5° |
| N12 | C15 | H5 | 109.5° | 109.5° |
| N12 | C15 | H6 | 109.5° | 109.4° |
| N12 | C13 | N14 | 112.3° | 110.0° |
| C13 | N12 | C10 | 107.4° | 107.4° |
| N12 | C13 | H3 | 123.8° | 125.0° |
| C13 | N14 | C9 | 104.6° | 109.4° |
| N14 | C13 | H3 | 123.8° | 125.1° |
| N12 | C10 | C9 | 105.0° | 106.0° |
| N12 | C10 | N11 | 127.9° | 134.8° |
| N14 | C9 | C10 | 110.7° | 107.1° |
| N14 | C9 | C8 | 132.9° | 134.5° |
| C9 | C10 | N11 | 127.1° | 119.1° |
| C10 | C9 | C8 | 116.4° | 118.3° |
| C10 | N11 | C6 | 113.8° | 120.6° |
| C9 | C8 | N16 | 122.3° | 120.8° |
| C9 | C8 | N7 | 116.7° | 118.5° |
| C23 | O22 | C21 | 116.6° | 117.0° |
| O22 | C23 | H18 | 109.5° | 109.5° |
| O22 | C23 | H19 | 109.5° | 109.4° |
| O22 | C23 | H20 | 109.5° | 109.4° |
| O22 | C21 | C17 | 123.5° | 125.9° |
| O22 | C21 | N20 | 123.7° | 125.8° |
| N11 | C6 | N7 | 123.1° | 122.2° |
| N11 | C6 | N4 | 120.0° | 118.9° |
| N16 | C8 | N7 | 121.0° | 120.7° |
| C8 | N16 | C17 | 128.1° | 120.0° |
| C8 | N16 | H16 | 116.0° | 120.0° |
| C8 | N7 | C6 | 122.9° | 121.1° |
| N16 | C17 | C21 | 123.7° | 126.1° |
| N16 | C17 | C18 | 131.9° | 126.1° |
| C17 | N16 | H16 | 115.9° | 120.0° |
| N7 | C6 | N4 | 116.9° | 118.9° |
| C6 | N4 | C3 | 124.1° | 111.0° |
| C6 | N4 | C5 | 122.9° | 111.0° |
| F25 | C2 | C3 | 109.8° | 110.9° |
| F25 | C2 | C1 | 108.3° | 110.7° |
| F25 | C2 | H13 | 113.2° | 110.6° |
| C17 | C21 | N20 | 112.8° | 108.3° |
| C21 | C17 | C18 | 104.4° | 107.8° |
| C21 | N20 | N19 | 103.2° | 108.3° |
| C17 | C18 | N19 | 105.8° | 107.6° |
| C17 | C18 | H17 | 127.1° | 126.2° |
| N4 | C3 | C2 | 101.7° | 103.2° |
| C3 | N4 | C5 | 113.0° | 105.8° |
| N4 | C3 | H14 | 111.4° | 110.7° |
| N4 | C3 | H15 | 111.4° | 110.7° |
| C3 | C2 | C1 | 103.5° | 102.9° |
| C3 | C2 | H13 | 110.7° | 110.7° |
| C2 | C3 | H14 | 111.4° | 110.6° |
| C2 | C3 | H15 | 111.4° | 110.7° |
| N4 | C5 | C1 | 103.5° | 107.1° |
| N4 | C5 | H1 | 110.9° | 110.0° |
| N4 | C5 | H2 | 110.9° | 110.1° |
| N20 | N19 | C18 | 113.8° | 108.0° |
| N20 | N19 | C24 | 119.5° | 126.0° |
| C2 | C1 | C5 | 103.1° | 105.1° |
| C2 | C1 | N26 | 109.0° | 110.3° |
| C2 | C1 | H12 | 111.1° | 110.3° |
| C1 | C2 | H13 | 110.8° | 110.7° |
| C18 | N19 | C24 | 126.7° | 126.0° |
| N19 | C18 | H17 | 127.1° | 126.2° |
| C5 | C1 | N26 | 110.5° | 110.4° |
| C1 | C5 | H1 | 110.9° | 109.9° |
| C1 | C5 | H2 | 110.9° | 109.9° |
| C5 | C1 | H12 | 110.9° | 110.3° |
| N19 | C24 | H7 | 109.5° | 109.5° |
| N19 | C24 | H8 | 109.4° | 109.5° |
| N19 | C24 | H9 | 109.5° | 109.5° |
| C1 | N26 | C27 | 124.3° | 120.0° |
| N26 | C1 | H12 | 111.8° | 110.3° |
| C1 | N26 | H21 | 117.8° | 120.0° |
| N26 | C27 | O30 | 125.3° | 120.0° |
| N26 | C27 | C28 | 110.5° | 120.0° |
| C27 | N26 | H21 | 117.9° | 120.0° |
| O30 | C27 | C28 | 124.2° | 120.0° |
| C27 | C28 | C29 | 114.1° | 109.4° |
| C27 | C28 | H10 | 108.3° | 109.5° |
| C27 | C28 | H11 | 108.3° | 109.4° |
| C29 | C28 | H10 | 108.3° | 109.5° |
| C29 | C28 | H11 | 108.3° | 109.5° |
| C28 | C29 | H22 | 109.5° | 109.5° |
| C28 | C29 | H23 | 109.4° | 109.5° |
| C28 | C29 | H24 | 109.4° | 109.4° |
| H1 | C5 | H2 | 109.5° | 109.9° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H9 | 109.5° | 109.4° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 110.7° |
| H18 | C23 | H19 | 109.5° | 109.5° |
| H18 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H22 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N12 | C13 | C10 | 179.9° | 180.0° |
| C15 | N12 | C13 | N14 | 179.6° | 180.0° |
| C15 | N12 | C10 | C9 | 179.6° | 180.0° |
| C15 | N12 | C10 | N11 | 0.3° | 1.0° |
| C15 | N12 | C13 | H3 | 0.4° | 0.0° |
| N12 | C15 | H4 | H5 | 120.0° | 120.0° |
| N12 | C15 | H4 | H6 | 120.0° | 119.9° |
| N12 | C15 | H5 | H6 | 120.0° | 119.9° |
| N12 | C13 | N14 | H3 | 180.0° | 179.9° |
| N12 | C13 | N14 | C9 | 0.1° | 0.1° |
| C13 | N12 | C10 | C9 | 0.2° | 0.0° |
| C13 | N12 | C10 | N11 | 179.8° | 179.0° |
| C13 | N12 | C15 | H4 | 180.0° | 90.0° |
| C13 | N12 | C15 | H5 | 60.0° | 30.0° |
| C13 | N12 | C15 | H6 | 60.0° | 150.0° |
| N14 | C13 | N12 | C10 | 0.3° | 0.0° |
| C13 | N14 | C9 | C10 | 0.0° | 0.1° |
| C13 | N14 | C9 | C8 | 179.5° | 180.0° |
| N12 | C10 | C9 | N14 | 0.2° | 0.0° |
| N12 | C10 | C9 | N11 | 179.9° | 179.2° |
| N12 | C10 | C9 | C8 | 179.5° | 180.0° |
| N12 | C10 | N11 | C6 | 180.0° | 179.5° |
| C10 | N12 | C13 | H3 | 179.7° | 180.0° |
| C10 | N12 | C15 | H4 | 0.2° | 90.0° |
| C10 | N12 | C15 | H5 | 120.2° | 150.0° |
| C10 | N12 | C15 | H6 | 119.9° | 30.0° |
| N14 | C9 | C10 | C8 | 179.6° | 179.9° |
| N14 | C9 | C10 | N11 | 179.9° | 179.2° |
| N14 | C9 | C8 | N16 | 1.8° | 0.6° |
| N14 | C9 | C8 | N7 | 179.8° | 179.4° |
| C9 | N14 | C13 | H3 | 179.8° | 180.0° |
| C9 | C10 | N11 | C6 | 0.1° | 0.5° |
| C10 | C9 | C8 | N16 | 177.7° | 179.5° |
| C10 | C9 | C8 | N7 | 0.3° | 0.5° |
| N11 | C10 | C9 | C8 | 0.5° | 0.8° |
| C10 | N11 | C6 | N7 | 0.8° | 0.0° |
| C10 | N11 | C6 | N4 | 178.5° | 179.8° |
| C9 | C8 | N16 | N7 | 178.0° | 180.0° |
| C9 | C8 | N16 | C17 | 173.5° | 174.7° |
| C9 | C8 | N7 | C6 | 0.3° | 0.0° |
| C9 | C8 | N16 | H16 | 6.5° | 5.4° |
| C23 | O22 | C21 | C17 | 179.1° | 180.0° |
| C23 | O22 | C21 | N20 | 0.4° | 0.1° |
| O22 | C23 | H18 | H19 | 120.0° | 120.0° |
| O22 | C23 | H18 | H20 | 120.0° | 119.9° |
| O22 | C23 | H19 | H20 | 120.0° | 119.9° |
| O22 | C21 | C17 | N16 | 0.3° | 0.2° |
| O22 | C21 | C17 | N20 | 179.5° | 179.9° |
| O22 | C21 | C17 | C18 | 179.5° | 179.9° |
| O22 | C21 | N20 | N19 | 179.5° | 179.9° |
| C21 | O22 | C23 | H18 | 180.0° | 180.0° |
| C21 | O22 | C23 | H19 | 60.0° | 60.0° |
| C21 | O22 | C23 | H20 | 60.0° | 60.0° |
| N11 | C6 | N7 | C8 | 1.0° | 0.2° |
| N11 | C6 | N7 | N4 | 179.3° | 179.8° |
| N11 | C6 | N4 | C3 | 0.7° | 25.2° |
| N11 | C6 | N4 | C5 | 178.4° | 142.5° |
| C8 | N16 | C17 | H16 | 180.0° | 180.0° |
| N16 | C8 | N7 | C6 | 178.4° | 180.0° |
| C8 | N16 | C17 | C21 | 158.0° | 178.0° |
| C8 | N16 | C17 | C18 | 20.9° | 2.3° |
| N7 | C8 | N16 | C17 | 4.5° | 5.3° |
| C8 | N7 | C6 | N4 | 178.4° | 180.0° |
| N7 | C8 | N16 | H16 | 175.5° | 174.6° |
| N16 | C17 | C21 | C18 | 179.2° | 179.7° |
| N16 | C17 | C21 | N20 | 179.2° | 179.7° |
| N16 | C17 | C18 | N19 | 179.1° | 179.7° |
| N16 | C17 | C18 | H17 | 0.9° | 0.3° |
| N7 | C6 | N4 | C3 | 180.0° | 154.6° |
| N7 | C6 | N4 | C5 | 1.0° | 37.3° |
| C6 | N4 | C3 | C5 | 179.2° | 120.5° |
| C6 | N4 | C3 | C2 | 159.2° | 159.7° |
| C6 | N4 | C5 | C1 | 177.5° | 145.8° |
| C6 | N4 | C5 | H1 | 63.5° | 94.8° |
| C6 | N4 | C5 | H2 | 58.5° | 26.4° |
| C6 | N4 | C3 | H14 | 82.1° | 41.3° |
| C6 | N4 | C3 | H15 | 40.4° | 81.9° |
| F25 | C2 | C3 | N4 | 79.2° | 155.8° |
| F25 | C2 | C3 | C1 | 115.5° | 118.4° |
| F25 | C2 | C3 | H13 | 125.7° | 123.2° |
| F25 | C2 | C1 | H13 | 124.7° | 123.1° |
| F25 | C2 | C1 | C5 | 78.7° | 140.5° |
| F25 | C2 | C1 | N26 | 163.9° | 100.6° |
| F25 | C2 | C1 | H12 | 40.2° | 21.5° |
| F25 | C2 | C3 | H14 | 162.0° | 37.4° |
| F25 | C2 | C3 | H15 | 39.5° | 85.7° |
| C17 | C21 | N20 | N19 | 0.0° | 0.0° |
| C21 | C17 | C18 | N19 | 0.1° | 0.0° |
| C21 | C17 | N16 | H16 | 22.0° | 2.0° |
| C21 | C17 | C18 | H17 | 179.9° | 180.0° |
| N20 | C21 | C17 | C18 | 0.1° | 0.0° |
| C21 | N20 | N19 | C18 | 0.0° | 0.0° |
| C21 | N20 | N19 | C24 | 179.8° | 180.0° |
| C17 | C18 | N19 | N20 | 0.1° | 0.0° |
| C17 | C18 | N19 | H17 | 180.0° | 180.0° |
| C17 | C18 | N19 | C24 | 179.9° | 180.0° |
| C18 | C17 | N16 | H16 | 159.1° | 177.7° |
| N4 | C3 | C2 | H14 | 118.7° | 118.4° |
| N4 | C3 | C2 | H15 | 118.8° | 118.4° |
| N4 | C3 | C2 | C1 | 36.2° | 37.4° |
| C3 | N4 | C5 | C1 | 1.7° | 25.4° |
| C3 | N4 | C5 | H1 | 117.4° | 144.7° |
| C3 | N4 | C5 | H2 | 120.7° | 94.1° |
| N4 | C3 | C2 | H13 | 155.0° | 81.0° |
| N4 | C3 | H14 | H15 | 123.6° | 123.1° |
| C2 | C3 | N4 | C5 | 21.6° | 39.2° |
| C3 | C2 | C1 | H13 | 118.7° | 118.4° |
| C3 | C2 | C1 | C5 | 37.9° | 21.9° |
| C3 | C2 | C1 | N26 | 79.5° | 140.9° |
| C3 | C2 | C1 | H12 | 156.8° | 97.0° |
| C2 | C3 | H14 | H15 | 123.6° | 123.1° |
| N4 | C5 | C1 | C2 | 24.5° | 1.3° |
| N4 | C5 | C1 | H1 | 119.0° | 119.4° |
| N4 | C5 | C1 | H2 | 119.0° | 119.6° |
| N4 | C5 | C1 | N26 | 91.9° | 117.6° |
| N4 | C5 | H1 | H2 | 122.8° | 121.4° |
| N4 | C5 | C1 | H12 | 143.6° | 120.2° |
| C5 | N4 | C3 | H14 | 97.1° | 79.2° |
| C5 | N4 | C3 | H15 | 140.4° | 157.7° |
| N20 | N19 | C18 | C24 | 179.8° | 180.0° |
| N20 | N19 | C24 | H7 | 0.0° | 90.1° |
| N20 | N19 | C24 | H8 | 120.0° | 30.0° |
| N20 | N19 | C24 | H9 | 120.0° | 149.9° |
| N20 | N19 | C18 | H17 | 179.9° | 180.0° |
| C2 | C1 | C5 | N26 | 116.4° | 118.9° |
| C2 | C1 | C5 | H12 | 119.1° | 118.9° |
| C2 | C1 | N26 | H12 | 123.3° | 122.1° |
| C2 | C1 | N26 | C27 | 166.9° | 157.8° |
| C2 | C1 | C5 | H1 | 94.5° | 120.6° |
| C2 | C1 | C5 | H2 | 143.6° | 118.4° |
| C1 | C2 | C3 | H14 | 82.5° | 81.0° |
| C1 | C2 | C3 | H15 | 155.0° | 155.9° |
| C2 | C1 | N26 | H21 | 13.1° | 22.2° |
| C18 | N19 | C24 | H7 | 179.8° | 90.0° |
| C18 | N19 | C24 | H8 | 60.2° | 150.0° |
| C18 | N19 | C24 | H9 | 59.7° | 30.0° |
| C5 | C1 | N26 | H12 | 124.0° | 122.2° |
| C5 | C1 | N26 | C27 | 80.5° | 86.5° |
| C1 | C5 | H1 | H2 | 122.7° | 121.0° |
| C5 | C1 | C2 | H13 | 156.6° | 96.4° |
| C5 | C1 | N26 | H21 | 99.5° | 93.5° |
| N19 | C24 | H7 | H8 | 120.0° | 120.0° |
| N19 | C24 | H7 | H9 | 120.0° | 120.1° |
| N19 | C24 | H8 | H9 | 120.0° | 120.0° |
| C24 | N19 | C18 | H17 | 0.2° | 0.0° |
| C1 | N26 | C27 | H21 | 180.0° | 180.0° |
| C1 | N26 | C27 | O30 | 0.0° | 0.0° |
| C1 | N26 | C27 | C28 | 179.9° | 179.9° |
| N26 | C1 | C5 | H1 | 149.1° | 1.7° |
| N26 | C1 | C5 | H2 | 27.2° | 122.7° |
| N26 | C1 | C2 | H13 | 39.2° | 22.5° |
| N26 | C27 | O30 | C28 | 179.9° | 179.9° |
| N26 | C27 | C28 | C29 | 168.8° | 180.0° |
| N26 | C27 | C28 | H10 | 48.1° | 60.0° |
| N26 | C27 | C28 | H11 | 70.5° | 60.0° |
| C27 | N26 | C1 | H12 | 43.6° | 35.7° |
| O30 | C27 | C28 | C29 | 11.3° | 0.1° |
| O30 | C27 | C28 | H10 | 132.0° | 119.9° |
| O30 | C27 | C28 | H11 | 109.3° | 120.0° |
| O30 | C27 | N26 | H21 | 180.0° | 180.0° |
| C27 | C28 | C29 | H10 | 120.7° | 120.0° |
| C27 | C28 | C29 | H11 | 120.7° | 119.9° |
| C27 | C28 | H10 | H11 | 117.9° | 120.0° |
| C28 | C27 | N26 | H21 | 0.1° | 0.0° |
| C27 | C28 | C29 | H22 | 180.0° | 60.0° |
| C27 | C28 | C29 | H23 | 60.0° | 60.1° |
| C27 | C28 | C29 | H24 | 60.0° | 180.0° |
| C29 | C28 | H10 | H11 | 117.9° | 120.1° |
| C28 | C29 | H22 | H23 | 120.0° | 120.1° |
| C28 | C29 | H22 | H24 | 120.0° | 119.9° |
| C28 | C29 | H23 | H24 | 120.0° | 119.9° |
| H1 | C5 | C1 | H12 | 24.6° | 120.4° |
| H2 | C5 | C1 | H12 | 97.4° | 0.6° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H7 | C24 | H8 | H9 | 120.0° | 119.9° |
| H10 | C28 | C29 | H22 | 59.3° | 180.0° |
| H10 | C28 | C29 | H23 | 179.3° | 59.9° |
| H10 | C28 | C29 | H24 | 60.7° | 60.0° |
| H11 | C28 | C29 | H22 | 59.3° | 59.9° |
| H11 | C28 | C29 | H23 | 60.7° | 180.0° |
| H11 | C28 | C29 | H24 | 179.3° | 60.1° |
| H12 | C1 | C2 | H13 | 84.5° | 144.6° |
| H12 | C1 | N26 | H21 | 136.4° | 144.3° |
| H13 | C2 | C3 | H14 | 36.3° | 160.6° |
| H13 | C2 | C3 | H15 | 86.2° | 37.5° |
| H18 | C23 | H19 | H20 | 120.0° | 120.0° |
| H22 | C29 | H23 | H24 | 120.0° | 120.0° |
