B1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F27 | C24 | sing | 1.40Å | 1.32Å | |
| C24 | F25 | sing | 1.40Å | 1.26Å | |
| C24 | F26 | sing | 1.40Å | 1.32Å | |
| C24 | C9 | sing | 1.51Å | 1.45Å | |
| C9 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N11 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C5 | O13 | sing | 1.36Å | 1.36Å | |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| N3 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | S14 | sing | 1.76Å | 1.75Å | |
| S14 | C15 | sing | 1.81Å | 1.81Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | O23 | doub | 1.21Å | 1.22Å | |
| C16 | N17 | sing | 1.35Å | 1.42Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | C22 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F27 | C24 | F25 | 109.1° | 109.5° |
| F27 | C24 | F26 | 109.2° | 109.4° |
| F27 | C24 | C9 | 109.0° | 109.4° |
| F25 | C24 | F26 | 109.7° | 109.5° |
| F25 | C24 | C9 | 109.8° | 109.5° |
| F26 | C24 | C9 | 109.8° | 109.5° |
| C24 | C9 | N11 | 119.6° | 120.5° |
| C24 | C9 | C7 | 121.1° | 120.3° |
| N11 | C9 | C7 | 119.3° | 119.3° |
| C9 | N11 | C1 | 120.6° | 120.9° |
| C9 | C7 | C5 | 118.6° | 118.5° |
| C9 | C7 | H7 | 120.8° | 120.8° |
| N11 | C1 | N3 | 121.3° | 121.6° |
| N11 | C1 | S14 | 120.7° | 119.2° |
| C5 | C7 | H7 | 120.6° | 120.7° |
| C7 | C5 | O13 | 120.9° | 120.5° |
| C7 | C5 | N3 | 120.0° | 119.0° |
| O13 | C5 | N3 | 119.1° | 120.5° |
| C5 | O13 | H13 | 120.9° | 106.7° |
| C5 | N3 | C1 | 120.3° | 120.6° |
| N3 | C1 | S14 | 118.1° | 119.2° |
| C1 | S14 | C15 | 102.5° | 100.0° |
| S14 | C15 | C16 | 110.9° | 109.5° |
| S14 | C15 | H151 | 111.7° | 109.5° |
| S14 | C15 | H152 | 111.7° | 109.5° |
| C16 | C15 | H151 | 111.7° | 109.5° |
| C16 | C15 | H152 | 111.7° | 109.5° |
| C15 | C16 | O23 | 120.6° | 120.0° |
| C15 | C16 | N17 | 120.2° | 120.0° |
| H151 | C15 | H152 | 98.7° | 109.5° |
| O23 | C16 | N17 | 119.1° | 120.0° |
| C16 | N17 | C18 | 113.0° | 120.6° |
| C16 | N17 | C22 | 111.2° | 120.6° |
| C18 | N17 | C22 | 109.7° | 118.7° |
| N17 | C18 | C19 | 110.1° | 109.0° |
| N17 | C18 | H181 | 112.0° | 109.6° |
| N17 | C18 | H182 | 112.0° | 109.3° |
| N17 | C22 | C21 | 109.4° | 108.8° |
| N17 | C22 | H221 | 112.2° | 109.6° |
| N17 | C22 | H222 | 112.2° | 109.6° |
| C19 | C18 | H181 | 112.0° | 109.6° |
| C19 | C18 | H182 | 112.0° | 109.5° |
| C18 | C19 | C20 | 113.0° | 109.4° |
| C18 | C19 | H191 | 110.9° | 109.6° |
| C18 | C19 | H192 | 110.9° | 109.3° |
| H181 | C18 | H182 | 98.4° | 109.7° |
| C20 | C19 | H191 | 110.9° | 109.5° |
| C20 | C19 | H192 | 110.9° | 109.5° |
| C19 | C20 | C21 | 115.6° | 109.5° |
| C19 | C20 | H201 | 110.0° | 109.5° |
| C19 | C20 | H202 | 110.0° | 109.5° |
| H191 | C19 | H192 | 99.4° | 109.5° |
| C21 | C20 | H201 | 110.0° | 109.4° |
| C21 | C20 | H202 | 110.0° | 109.5° |
| C20 | C21 | C22 | 112.9° | 109.3° |
| C20 | C21 | H211 | 111.0° | 109.5° |
| C20 | C21 | H212 | 111.0° | 109.5° |
| H201 | C20 | H202 | 100.3° | 109.4° |
| C22 | C21 | H211 | 111.0° | 109.5° |
| C22 | C21 | H212 | 111.0° | 109.5° |
| C21 | C22 | H221 | 112.2° | 109.6° |
| C21 | C22 | H222 | 112.2° | 109.6° |
| H211 | C21 | H212 | 99.3° | 109.5° |
| H221 | C22 | H222 | 98.2° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F27 | C24 | F25 | F26 | 119.7° | 119.9° |
| F27 | C24 | F25 | C9 | 119.5° | 120.0° |
| F27 | C24 | F26 | C9 | 119.6° | 119.9° |
| F27 | C24 | C9 | N11 | 75.6° | 0.0° |
| F27 | C24 | C9 | C7 | 102.2° | 179.9° |
| F25 | C24 | F26 | C9 | 120.8° | 120.1° |
| F25 | C24 | C9 | N11 | 164.9° | 120.0° |
| F25 | C24 | C9 | C7 | 17.3° | 60.1° |
| F26 | C24 | C9 | N11 | 44.1° | 119.9° |
| F26 | C24 | C9 | C7 | 138.1° | 60.0° |
| C24 | C9 | N11 | C7 | 177.8° | 179.9° |
| C24 | C9 | N11 | C1 | 178.5° | 180.0° |
| C24 | C9 | C7 | C5 | 178.9° | 179.9° |
| C24 | C9 | C7 | H7 | 1.2° | 0.1° |
| N11 | C9 | C7 | C5 | 1.0° | 0.1° |
| N11 | C9 | C7 | H7 | 179.0° | 180.0° |
| C9 | N11 | C1 | N3 | 0.1° | 0.2° |
| C9 | N11 | C1 | S14 | 179.4° | 180.0° |
| C7 | C9 | N11 | C1 | 0.6° | 0.0° |
| C9 | C7 | C5 | H7 | 180.0° | 179.8° |
| C9 | C7 | C5 | O13 | 179.5° | 180.0° |
| C9 | C7 | C5 | N3 | 0.9° | 0.4° |
| N11 | C1 | N3 | C5 | 0.1° | 0.5° |
| N11 | C1 | N3 | S14 | 179.5° | 179.7° |
| N11 | C1 | S14 | C15 | 1.2° | 179.9° |
| C7 | C5 | O13 | N3 | 179.5° | 179.6° |
| C7 | C5 | O13 | H13 | 180.0° | 90.1° |
| C7 | C5 | N3 | C1 | 0.4° | 0.6° |
| H7 | C7 | C5 | O13 | 0.4° | 0.1° |
| H7 | C7 | C5 | N3 | 179.1° | 179.8° |
| O13 | C5 | N3 | C1 | 179.9° | 179.8° |
| N3 | C5 | O13 | H13 | 0.5° | 90.3° |
| C5 | N3 | C1 | S14 | 179.6° | 179.7° |
| N3 | C1 | S14 | C15 | 179.3° | 0.3° |
| C1 | S14 | C15 | C16 | 95.9° | 180.0° |
| C1 | S14 | C15 | H151 | 138.9° | 60.0° |
| C1 | S14 | C15 | H152 | 29.4° | 60.0° |
| S14 | C15 | C16 | H151 | 125.3° | 120.0° |
| S14 | C15 | C16 | H152 | 125.3° | 120.0° |
| S14 | C15 | H151 | H152 | 117.6° | 120.0° |
| S14 | C15 | C16 | O23 | 41.6° | 0.0° |
| S14 | C15 | C16 | N17 | 140.7° | 180.0° |
| C16 | C15 | H151 | H152 | 117.6° | 120.0° |
| C15 | C16 | O23 | N17 | 177.7° | 180.0° |
| C15 | C16 | N17 | C18 | 40.5° | 0.2° |
| C15 | C16 | N17 | C22 | 164.5° | 180.0° |
| H151 | C15 | C16 | O23 | 83.7° | 120.0° |
| H151 | C15 | C16 | N17 | 94.0° | 60.0° |
| H152 | C15 | C16 | O23 | 166.9° | 120.0° |
| H152 | C15 | C16 | N17 | 15.4° | 60.0° |
| O23 | C16 | N17 | C18 | 141.7° | 179.7° |
| O23 | C16 | N17 | C22 | 17.8° | 0.0° |
| C16 | N17 | C18 | C22 | 124.7° | 179.8° |
| C16 | N17 | C18 | C19 | 169.6° | 126.5° |
| C16 | N17 | C18 | H181 | 44.3° | 6.5° |
| C16 | N17 | C18 | H182 | 65.2° | 113.8° |
| C16 | N17 | C22 | C21 | 167.1° | 126.4° |
| C16 | N17 | C22 | H221 | 67.6° | 113.8° |
| C16 | N17 | C22 | H222 | 41.9° | 6.6° |
| N17 | C18 | C19 | H181 | 125.3° | 120.0° |
| N17 | C18 | C19 | H182 | 125.3° | 119.6° |
| N17 | C18 | H181 | H182 | 117.9° | 120.1° |
| N17 | C18 | C19 | C20 | 49.4° | 54.4° |
| N17 | C18 | C19 | H191 | 75.8° | 174.5° |
| N17 | C18 | C19 | H192 | 174.7° | 65.5° |
| C18 | N17 | C22 | C21 | 67.1° | 53.4° |
| C18 | N17 | C22 | H221 | 58.1° | 66.4° |
| C18 | N17 | C22 | H222 | 167.6° | 173.2° |
| C22 | N17 | C18 | C19 | 65.7° | 53.3° |
| C22 | N17 | C18 | H181 | 169.0° | 173.3° |
| C22 | N17 | C18 | H182 | 59.5° | 66.4° |
| N17 | C22 | C21 | C20 | 52.2° | 54.6° |
| N17 | C22 | C21 | H221 | 125.3° | 119.8° |
| N17 | C22 | C21 | H222 | 125.3° | 119.8° |
| N17 | C22 | C21 | H211 | 73.1° | 174.6° |
| N17 | C22 | C21 | H212 | 177.4° | 65.3° |
| N17 | C22 | H221 | H222 | 118.2° | 120.3° |
| C19 | C18 | H181 | H182 | 117.9° | 120.3° |
| C18 | C19 | C20 | H191 | 125.2° | 120.1° |
| C18 | C19 | C20 | H192 | 125.3° | 119.8° |
| C18 | C19 | H191 | H192 | 116.8° | 119.9° |
| C18 | C19 | C20 | C21 | 36.6° | 61.2° |
| C18 | C19 | C20 | H201 | 161.9° | 58.8° |
| C18 | C19 | C20 | H202 | 88.6° | 178.7° |
| H181 | C18 | C19 | C20 | 174.7° | 174.4° |
| H181 | C18 | C19 | H191 | 49.4° | 65.5° |
| H181 | C18 | C19 | H192 | 60.0° | 54.5° |
| H182 | C18 | C19 | C20 | 75.9° | 65.1° |
| H182 | C18 | C19 | H191 | 158.9° | 54.9° |
| H182 | C18 | C19 | H192 | 49.4° | 174.9° |
| C20 | C19 | H191 | H192 | 116.8° | 120.1° |
| C19 | C20 | C21 | H201 | 125.3° | 120.0° |
| C19 | C20 | C21 | H202 | 125.3° | 120.1° |
| C19 | C20 | H201 | H202 | 115.8° | 120.0° |
| C19 | C20 | C21 | C22 | 38.1° | 61.3° |
| C19 | C20 | C21 | H211 | 87.2° | 178.7° |
| C19 | C20 | C21 | H212 | 163.4° | 58.6° |
| H191 | C19 | C20 | C21 | 88.6° | 178.7° |
| H191 | C19 | C20 | H201 | 36.6° | 61.3° |
| H191 | C19 | C20 | H202 | 146.1° | 58.6° |
| H192 | C19 | C20 | C21 | 161.9° | 58.6° |
| H192 | C19 | C20 | H201 | 72.8° | 178.6° |
| H192 | C19 | C20 | H202 | 36.7° | 61.4° |
| C21 | C20 | H201 | H202 | 115.8° | 120.0° |
| C20 | C21 | C22 | H211 | 125.3° | 120.0° |
| C20 | C21 | C22 | H212 | 125.3° | 119.9° |
| C20 | C21 | H211 | H212 | 116.8° | 120.0° |
| C20 | C21 | C22 | H221 | 73.1° | 65.1° |
| C20 | C21 | C22 | H222 | 177.4° | 174.4° |
| H201 | C20 | C21 | C22 | 163.3° | 58.7° |
| H201 | C20 | C21 | H211 | 38.1° | 61.3° |
| H201 | C20 | C21 | H212 | 71.4° | 178.6° |
| H202 | C20 | C21 | C22 | 87.2° | 178.6° |
| H202 | C20 | C21 | H211 | 147.6° | 58.6° |
| H202 | C20 | C21 | H212 | 38.1° | 61.5° |
| C22 | C21 | H211 | H212 | 116.8° | 120.1° |
| C21 | C22 | H221 | H222 | 118.1° | 120.4° |
| H211 | C21 | C22 | H221 | 161.6° | 54.8° |
| H211 | C21 | C22 | H222 | 52.2° | 65.6° |
| H212 | C21 | C22 | H221 | 52.2° | 174.9° |
| H212 | C21 | C22 | H222 | 57.3° | 54.5° |
