BFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.50Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | F9 | sing | 1.35Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C11 | sing | 1.47Å | 1.45Å | |
| C8 | C18 | sing | 1.53Å | 1.52Å | |
| C8 | C22 | sing | 1.51Å | 1.50Å | |
| C8 | C39 | sing | 1.51Å | 1.58Å | |
| C11 | O16 | doub | 1.22Å | 1.22Å | |
| C11 | N17 | sing | 1.34Å | 1.38Å | |
| O13 | C22 | doub | 1.21Å | 1.21Å | |
| N14 | C21 | sing | 1.34Å | 1.36Å | |
| N14 | C39 | sing | 1.34Å | 1.34Å | |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| O15 | C21 | doub | 1.21Å | 1.22Å | |
| N17 | C22 | sing | 1.35Å | 1.41Å | |
| N17 | C23 | sing | 1.46Å | 1.49Å | |
| C18 | C21 | sing | 1.52Å | 1.52Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C23 | C25 | sing | 1.51Å | 1.51Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| C25 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
| C27 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | BR36 | sing | 1.89Å | 1.88Å | |
| C28 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | F33 | sing | 1.35Å | 1.36Å | |
| C30 | H30 | sing | 1.08Å | 1.10Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| O37 | C39 | doub | 1.21Å | 1.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C2 | C5 | 118.4° | 119.8° |
| C4 | C2 | H2 | 121.8° | 120.1° |
| C2 | C4 | C7 | 119.9° | 120.4° |
| C2 | C4 | C8 | 119.7° | 122.1° |
| C5 | C2 | H2 | 119.8° | 120.1° |
| C2 | C5 | C6 | 125.1° | 120.3° |
| C2 | C5 | F9 | 117.5° | 119.9° |
| C6 | C3 | C7 | 120.9° | 119.8° |
| C6 | C3 | H3 | 118.4° | 120.1° |
| C3 | C6 | C5 | 116.5° | 120.3° |
| C3 | C6 | H6 | 122.3° | 119.8° |
| C7 | C3 | H3 | 120.8° | 120.1° |
| C3 | C7 | C4 | 119.2° | 119.5° |
| C3 | C7 | C11 | 118.6° | 121.2° |
| C7 | C4 | C8 | 120.4° | 117.5° |
| C4 | C7 | C11 | 122.2° | 119.3° |
| C4 | C8 | C18 | 114.0° | 108.2° |
| C4 | C8 | C22 | 115.2° | 118.5° |
| C4 | C8 | C39 | 107.6° | 108.6° |
| C6 | C5 | F9 | 117.4° | 119.9° |
| C5 | C6 | H6 | 121.2° | 119.8° |
| C7 | C11 | O16 | 122.9° | 118.7° |
| C7 | C11 | N17 | 117.9° | 122.6° |
| C18 | C8 | C22 | 112.9° | 107.9° |
| C18 | C8 | C39 | 101.3° | 104.2° |
| C8 | C18 | C21 | 103.5° | 103.3° |
| C8 | C18 | H181 | 114.5° | 110.6° |
| C8 | C18 | H182 | 114.5° | 110.7° |
| C22 | C8 | C39 | 104.1° | 108.4° |
| C8 | C22 | O13 | 120.6° | 120.4° |
| C8 | C22 | N17 | 119.1° | 119.2° |
| C8 | C39 | N14 | 110.4° | 109.0° |
| C8 | C39 | O37 | 121.6° | 125.5° |
| O16 | C11 | N17 | 119.2° | 118.7° |
| C11 | N17 | C22 | 124.7° | 122.9° |
| C11 | N17 | C23 | 119.6° | 118.5° |
| O13 | C22 | N17 | 120.3° | 120.4° |
| C21 | N14 | C39 | 110.7° | 114.4° |
| C21 | N14 | H14 | 125.2° | 122.7° |
| N14 | C21 | O15 | 124.7° | 125.5° |
| N14 | C21 | C18 | 111.2° | 109.1° |
| C39 | N14 | H14 | 124.1° | 122.9° |
| N14 | C39 | O37 | 127.7° | 125.5° |
| O15 | C21 | C18 | 124.1° | 125.4° |
| C22 | N17 | C23 | 115.7° | 118.6° |
| N17 | C23 | C25 | 111.5° | 109.5° |
| N17 | C23 | H231 | 111.4° | 109.4° |
| N17 | C23 | H232 | 111.5° | 109.5° |
| C21 | C18 | H181 | 114.5° | 110.6° |
| C21 | C18 | H182 | 114.5° | 110.7° |
| H181 | C18 | H182 | 96.0° | 110.7° |
| C25 | C23 | H231 | 111.5° | 109.5° |
| C25 | C23 | H232 | 111.5° | 109.5° |
| C23 | C25 | C28 | 125.6° | 120.0° |
| C23 | C25 | C29 | 119.5° | 120.0° |
| H231 | C23 | H232 | 98.9° | 109.4° |
| C28 | C25 | C29 | 114.9° | 120.0° |
| C25 | C28 | C31 | 122.7° | 120.1° |
| C25 | C28 | H28 | 119.1° | 120.0° |
| C25 | C29 | C30 | 125.9° | 119.9° |
| C25 | C29 | F33 | 116.9° | 120.1° |
| C30 | C27 | C31 | 122.0° | 120.0° |
| C30 | C27 | BR36 | 119.1° | 120.0° |
| C27 | C30 | C29 | 116.1° | 120.0° |
| C27 | C30 | H30 | 121.1° | 120.0° |
| C31 | C27 | BR36 | 118.8° | 120.0° |
| C27 | C31 | C28 | 118.4° | 120.0° |
| C27 | C31 | H31 | 121.2° | 120.0° |
| C31 | C28 | H28 | 118.2° | 120.0° |
| C28 | C31 | H31 | 120.4° | 120.0° |
| C30 | C29 | F33 | 117.1° | 120.0° |
| C29 | C30 | H30 | 122.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C2 | C5 | H2 | 180.0° | 179.8° |
| C2 | C4 | C7 | C3 | 0.7° | 0.3° |
| C2 | C4 | C7 | C8 | 178.2° | 179.8° |
| C4 | C2 | C5 | C6 | 0.8° | 0.6° |
| C4 | C2 | C5 | F9 | 180.0° | 179.7° |
| C2 | C4 | C7 | C11 | 177.4° | 179.6° |
| C2 | C4 | C8 | C18 | 45.1° | 57.4° |
| C2 | C4 | C8 | C22 | 178.0° | 179.4° |
| C2 | C4 | C8 | C39 | 66.4° | 55.2° |
| C2 | C5 | C6 | C3 | 1.1° | 0.3° |
| C5 | C2 | C4 | C7 | 1.0° | 0.5° |
| C5 | C2 | C4 | C8 | 177.2° | 179.7° |
| C2 | C5 | C6 | F9 | 179.2° | 179.8° |
| C2 | C5 | C6 | H6 | 179.0° | 179.8° |
| H2 | C2 | C4 | C7 | 179.0° | 179.7° |
| H2 | C2 | C4 | C8 | 2.7° | 0.1° |
| H2 | C2 | C5 | C6 | 179.2° | 179.7° |
| H2 | C2 | C5 | F9 | 0.0° | 0.1° |
| C6 | C3 | C7 | H3 | 180.0° | 180.0° |
| C6 | C3 | C7 | C4 | 2.6° | 0.1° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | F9 | 178.2° | 179.9° |
| C6 | C3 | C7 | C11 | 175.5° | 179.9° |
| C3 | C7 | C4 | C11 | 178.1° | 180.0° |
| C3 | C7 | C4 | C8 | 178.9° | 179.9° |
| C7 | C3 | C6 | C5 | 2.8° | 0.1° |
| C7 | C3 | C6 | H6 | 177.3° | 180.0° |
| C3 | C7 | C11 | O16 | 1.5° | 0.2° |
| C3 | C7 | C11 | N17 | 179.1° | 179.8° |
| H3 | C3 | C7 | C4 | 177.4° | 179.9° |
| H3 | C3 | C6 | C5 | 177.2° | 179.9° |
| H3 | C3 | C6 | H6 | 2.7° | 0.0° |
| H3 | C3 | C7 | C11 | 4.5° | 0.1° |
| C7 | C4 | C8 | C18 | 136.7° | 122.9° |
| C7 | C4 | C8 | C22 | 3.8° | 0.3° |
| C7 | C4 | C8 | C39 | 111.8° | 124.5° |
| C4 | C7 | C11 | O16 | 176.6° | 179.9° |
| C4 | C7 | C11 | N17 | 1.0° | 0.2° |
| C8 | C4 | C7 | C11 | 0.8° | 0.1° |
| C4 | C8 | C18 | C22 | 134.0° | 129.4° |
| C4 | C8 | C18 | C39 | 115.3° | 115.4° |
| C4 | C8 | C22 | C39 | 117.6° | 124.3° |
| C4 | C8 | C22 | O13 | 171.4° | 179.6° |
| C4 | C8 | C39 | N14 | 106.0° | 115.2° |
| C4 | C8 | C22 | N17 | 8.3° | 0.3° |
| C4 | C8 | C18 | C21 | 99.1° | 115.4° |
| C4 | C8 | C18 | H181 | 135.7° | 3.0° |
| C4 | C8 | C18 | H182 | 26.2° | 126.1° |
| C4 | C8 | C39 | O37 | 69.1° | 64.9° |
| F9 | C5 | C6 | H6 | 1.8° | 0.0° |
| C7 | C11 | O16 | N17 | 177.6° | 179.9° |
| C7 | C11 | N17 | C22 | 4.0° | 0.3° |
| C7 | C11 | N17 | C23 | 177.7° | 179.8° |
| C18 | C8 | C22 | C39 | 109.0° | 112.4° |
| C18 | C8 | C22 | O13 | 38.0° | 57.0° |
| C8 | C18 | C21 | N14 | 15.4° | 0.0° |
| C18 | C8 | C39 | N14 | 13.9° | 0.0° |
| C8 | C18 | C21 | O15 | 167.7° | 180.0° |
| C18 | C8 | C22 | N17 | 141.7° | 123.1° |
| C8 | C18 | C21 | H181 | 125.3° | 118.4° |
| C8 | C18 | C21 | H182 | 125.3° | 118.5° |
| C8 | C18 | H181 | H182 | 120.4° | 123.1° |
| C18 | C8 | C39 | O37 | 171.0° | 179.9° |
| C8 | C22 | N17 | C11 | 8.9° | 0.0° |
| C8 | C22 | O13 | N17 | 179.8° | 179.9° |
| C22 | C8 | C39 | N14 | 131.2° | 114.8° |
| C8 | C22 | N17 | C23 | 172.8° | 179.9° |
| C22 | C8 | C18 | C21 | 127.0° | 115.2° |
| C22 | C8 | C18 | H181 | 1.7° | 126.4° |
| C22 | C8 | C18 | H182 | 107.8° | 3.3° |
| C22 | C8 | C39 | O37 | 53.7° | 65.1° |
| C39 | C8 | C22 | O13 | 70.9° | 55.4° |
| C8 | C39 | N14 | C21 | 4.9° | 0.0° |
| C8 | C39 | N14 | O37 | 174.7° | 179.9° |
| C8 | C39 | N14 | H14 | 175.1° | 180.0° |
| C39 | C8 | C22 | N17 | 109.3° | 124.6° |
| C39 | C8 | C18 | C21 | 16.2° | 0.0° |
| C39 | C8 | C18 | H181 | 109.1° | 118.4° |
| C39 | C8 | C18 | H182 | 141.5° | 118.5° |
| O16 | C11 | N17 | C22 | 178.3° | 179.8° |
| O16 | C11 | N17 | C23 | 0.0° | 0.1° |
| C11 | N17 | C22 | O13 | 170.9° | 179.9° |
| C11 | N17 | C22 | C23 | 178.3° | 179.9° |
| C11 | N17 | C23 | C25 | 89.1° | 83.9° |
| C11 | N17 | C23 | H231 | 36.1° | 156.1° |
| C11 | N17 | C23 | H232 | 145.6° | 36.2° |
| O13 | C22 | N17 | C23 | 7.5° | 0.1° |
| C21 | N14 | C39 | H14 | 180.0° | 180.0° |
| N14 | C21 | O15 | C18 | 176.5° | 180.0° |
| N14 | C21 | C18 | H181 | 109.9° | 118.4° |
| N14 | C21 | C18 | H182 | 140.6° | 118.5° |
| C21 | N14 | C39 | O37 | 179.6° | 179.9° |
| C39 | N14 | C21 | O15 | 176.4° | 180.0° |
| C39 | N14 | C21 | C18 | 6.7° | 0.0° |
| H14 | N14 | C21 | O15 | 3.6° | 0.0° |
| H14 | N14 | C21 | C18 | 173.3° | 180.0° |
| H14 | N14 | C39 | O37 | 0.4° | 0.1° |
| O15 | C21 | C18 | H181 | 67.0° | 61.6° |
| O15 | C21 | C18 | H182 | 42.4° | 61.5° |
| C22 | N17 | C23 | C25 | 92.4° | 96.0° |
| C22 | N17 | C23 | H231 | 142.3° | 24.0° |
| C22 | N17 | C23 | H232 | 32.8° | 143.8° |
| N17 | C23 | C25 | H231 | 125.2° | 120.0° |
| N17 | C23 | C25 | H232 | 125.2° | 120.1° |
| N17 | C23 | H231 | H232 | 117.4° | 119.9° |
| N17 | C23 | C25 | C28 | 19.8° | 99.4° |
| N17 | C23 | C25 | C29 | 161.0° | 80.9° |
| C21 | C18 | H181 | H182 | 120.4° | 123.0° |
| C25 | C23 | H231 | H232 | 117.4° | 120.0° |
| C23 | C25 | C28 | C29 | 179.2° | 179.7° |
| C23 | C25 | C28 | C31 | 179.0° | 180.0° |
| C23 | C25 | C28 | H28 | 1.0° | 0.0° |
| C23 | C25 | C29 | C30 | 179.7° | 179.8° |
| C23 | C25 | C29 | F33 | 4.3° | 0.3° |
| H231 | C23 | C25 | C28 | 105.4° | 140.6° |
| H231 | C23 | C25 | C29 | 73.7° | 39.1° |
| H232 | C23 | C25 | C28 | 145.1° | 20.7° |
| H232 | C23 | C25 | C29 | 35.8° | 159.0° |
| C25 | C28 | C31 | C27 | 0.3° | 0.0° |
| C25 | C28 | C31 | H28 | 180.0° | 180.0° |
| C28 | C25 | C29 | C30 | 0.5° | 0.5° |
| C28 | C25 | C29 | F33 | 176.5° | 180.0° |
| C25 | C28 | C31 | H31 | 179.7° | 179.9° |
| C25 | C29 | C30 | C27 | 1.6° | 0.5° |
| C29 | C25 | C28 | C31 | 0.2° | 0.3° |
| C29 | C25 | C28 | H28 | 179.8° | 179.7° |
| C25 | C29 | C30 | F33 | 176.0° | 179.5° |
| C25 | C29 | C30 | H30 | 178.4° | 179.7° |
| C30 | C27 | C31 | BR36 | 177.2° | 180.0° |
| C30 | C27 | C31 | C28 | 1.5° | 0.0° |
| C27 | C30 | C29 | H30 | 180.0° | 179.8° |
| C27 | C30 | C29 | F33 | 177.6° | 180.0° |
| C30 | C27 | C31 | H31 | 178.5° | 180.0° |
| C27 | C31 | C28 | H31 | 180.0° | 180.0° |
| C27 | C31 | C28 | H28 | 179.7° | 180.0° |
| C31 | C27 | C30 | C29 | 2.0° | 0.2° |
| C31 | C27 | C30 | H30 | 178.0° | 180.0° |
| BR36 | C27 | C31 | C28 | 178.7° | 180.0° |
| BR36 | C27 | C30 | C29 | 179.2° | 179.7° |
| BR36 | C27 | C30 | H30 | 0.8° | 0.0° |
| BR36 | C27 | C31 | H31 | 1.3° | 0.1° |
| H28 | C28 | C31 | H31 | 0.3° | 0.1° |
| F33 | C29 | C30 | H30 | 2.5° | 0.3° |
