BV5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | S12 | sing | 1.76Å | 1.77Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.39Å | |
| O7 | C8 | sing | 1.43Å | 1.43Å | |
| C8 | F9 | sing | 1.40Å | 1.37Å | |
| C8 | F10 | sing | 1.40Å | 1.37Å | |
| C8 | F11 | sing | 1.40Å | 1.36Å | |
| S12 | O13 | doub | 1.42Å | 1.45Å | |
| S12 | O14 | doub | 1.42Å | 1.45Å | |
| S12 | N15 | sing | 1.66Å | 1.71Å | |
| N15 | C16 | sing | 1.35Å | 1.42Å | |
| C16 | O17 | doub | 1.21Å | 1.22Å | |
| C16 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C25 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | N23 | sing | 1.47Å | 1.47Å | |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 1.01Å | 1.00Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.4° | 120.1° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C2 | C1 | H1 | 119.3° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 118.9° | 119.9° |
| C6 | C1 | H1 | 119.3° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C2 | C3 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 122.1° | 119.9° |
| C3 | C4 | S12 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C5 | C4 | S12 | 118.5° | 120.1° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | O7 | 117.5° | 120.0° |
| C4 | S12 | O13 | 107.0° | 106.4° |
| C4 | S12 | O14 | 107.6° | 106.4° |
| C4 | S12 | N15 | 100.4° | 107.2° |
| C6 | C5 | O7 | 123.1° | 120.0° |
| C5 | C6 | H6 | 120.6° | 120.1° |
| C5 | O7 | C8 | 114.5° | 117.0° |
| O7 | C8 | F9 | 114.1° | 109.4° |
| O7 | C8 | F10 | 107.5° | 109.4° |
| O7 | C8 | F11 | 109.0° | 109.5° |
| F9 | C8 | F10 | 107.9° | 109.5° |
| F9 | C8 | F11 | 109.1° | 109.5° |
| F10 | C8 | F11 | 109.1° | 109.5° |
| O13 | S12 | O14 | 119.1° | 123.2° |
| O13 | S12 | N15 | 109.5° | 106.4° |
| O14 | S12 | N15 | 111.5° | 106.4° |
| S12 | N15 | C16 | 121.8° | 120.0° |
| S12 | N15 | H15 | 119.1° | 120.0° |
| N15 | C16 | O17 | 123.0° | 120.0° |
| N15 | C16 | C18 | 113.7° | 120.0° |
| C16 | N15 | H15 | 119.1° | 120.0° |
| O17 | C16 | C18 | 123.3° | 120.0° |
| C16 | C18 | C19 | 108.4° | 109.5° |
| C16 | C18 | H181 | 109.8° | 109.5° |
| C16 | C18 | H182 | 109.8° | 109.5° |
| C18 | C19 | C20 | 113.3° | 109.4° |
| C19 | C18 | H181 | 109.7° | 109.5° |
| C19 | C18 | H182 | 109.7° | 109.5° |
| C18 | C19 | H191 | 108.5° | 109.4° |
| C18 | C19 | H192 | 108.5° | 109.5° |
| C19 | C20 | C21 | 112.5° | 109.5° |
| C19 | C20 | C25 | 106.6° | 109.5° |
| C20 | C19 | H191 | 108.5° | 109.5° |
| C20 | C19 | H192 | 108.5° | 109.5° |
| C19 | C20 | H20 | 109.2° | 109.6° |
| C21 | C20 | C25 | 110.1° | 109.1° |
| C20 | C21 | C22 | 112.2° | 109.3° |
| C21 | C20 | H20 | 109.1° | 109.5° |
| C20 | C21 | H211 | 108.8° | 109.5° |
| C20 | C21 | H212 | 108.8° | 109.5° |
| C20 | C25 | C24 | 111.8° | 109.3° |
| C25 | C20 | H20 | 109.3° | 109.5° |
| C20 | C25 | H251 | 108.9° | 109.5° |
| C20 | C25 | H252 | 108.9° | 109.5° |
| C21 | C22 | N23 | 109.8° | 109.6° |
| C22 | C21 | H211 | 108.8° | 109.5° |
| C22 | C21 | H212 | 108.8° | 109.5° |
| C21 | C22 | H221 | 109.4° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.4° |
| C22 | N23 | C24 | 107.0° | 111.2° |
| N23 | C22 | H221 | 109.4° | 109.5° |
| N23 | C22 | H222 | 109.4° | 109.5° |
| C22 | N23 | H23 | 110.1° | 111.0° |
| N23 | C24 | C25 | 110.4° | 109.5° |
| C24 | N23 | H23 | 110.1° | 111.0° |
| N23 | C24 | H241 | 109.3° | 109.4° |
| N23 | C24 | H242 | 109.2° | 109.4° |
| C24 | C25 | H251 | 108.9° | 109.5° |
| C24 | C25 | H252 | 108.9° | 109.5° |
| C25 | C24 | H241 | 109.2° | 109.5° |
| C25 | C24 | H242 | 109.3° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O7 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | S12 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | S12 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | O7 | 179.5° | 180.0° |
| C3 | C4 | S12 | O13 | 138.6° | 1.7° |
| C3 | C4 | S12 | O14 | 9.6° | 131.3° |
| C3 | C4 | S12 | N15 | 107.1° | 115.2° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | O7 | 178.6° | 180.0° |
| C4 | C5 | O7 | C8 | 123.5° | 180.0° |
| C5 | C4 | S12 | O13 | 40.7° | 178.3° |
| C5 | C4 | S12 | O14 | 169.8° | 48.7° |
| C5 | C4 | S12 | N15 | 73.5° | 64.8° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| S12 | C4 | C5 | C6 | 179.8° | 180.0° |
| S12 | C4 | C5 | O7 | 1.2° | 0.0° |
| C4 | S12 | O13 | O14 | 122.1° | 123.0° |
| C4 | S12 | O13 | N15 | 108.0° | 114.1° |
| C4 | S12 | O14 | N15 | 109.2° | 114.1° |
| C4 | S12 | N15 | C16 | 90.2° | 64.7° |
| S12 | C4 | C3 | H3 | 0.2° | 0.0° |
| C4 | S12 | N15 | H15 | 89.8° | 115.3° |
| C6 | C5 | O7 | C8 | 57.9° | 0.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| C5 | O7 | C8 | F9 | 37.5° | 60.0° |
| C5 | O7 | C8 | F10 | 157.1° | 180.0° |
| C5 | O7 | C8 | F11 | 84.7° | 60.0° |
| O7 | C5 | C6 | H6 | 0.7° | 0.0° |
| O7 | C8 | F9 | F10 | 119.4° | 119.9° |
| O7 | C8 | F9 | F11 | 122.2° | 120.0° |
| O7 | C8 | F10 | F11 | 118.0° | 120.0° |
| F9 | C8 | F10 | F11 | 118.5° | 120.1° |
| O13 | S12 | O14 | N15 | 129.1° | 122.9° |
| O13 | S12 | N15 | C16 | 157.4° | 48.8° |
| O13 | S12 | N15 | H15 | 22.6° | 131.2° |
| O14 | S12 | N15 | C16 | 23.5° | 178.3° |
| O14 | S12 | N15 | H15 | 156.5° | 1.7° |
| S12 | N15 | C16 | H15 | 180.0° | 180.0° |
| S12 | N15 | C16 | O17 | 6.2° | 5.2° |
| S12 | N15 | C16 | C18 | 173.1° | 174.7° |
| N15 | C16 | O17 | C18 | 179.2° | 179.9° |
| N15 | C16 | C18 | C19 | 89.0° | 180.0° |
| N15 | C16 | C18 | H181 | 151.2° | 60.0° |
| N15 | C16 | C18 | H182 | 30.9° | 60.0° |
| O17 | C16 | C18 | C19 | 91.8° | 0.1° |
| O17 | C16 | N15 | H15 | 173.8° | 174.8° |
| O17 | C16 | C18 | H181 | 28.0° | 120.1° |
| O17 | C16 | C18 | H182 | 148.4° | 119.9° |
| C16 | C18 | C19 | H181 | 119.8° | 120.0° |
| C16 | C18 | C19 | H182 | 119.8° | 120.0° |
| C16 | C18 | C19 | C20 | 174.1° | 180.0° |
| C18 | C16 | N15 | H15 | 6.9° | 5.3° |
| C16 | C18 | H181 | H182 | 120.5° | 120.0° |
| C16 | C18 | C19 | H191 | 65.4° | 60.1° |
| C16 | C18 | C19 | H192 | 53.5° | 60.0° |
| C18 | C19 | C20 | H191 | 120.6° | 119.9° |
| C18 | C19 | C20 | H192 | 120.6° | 120.0° |
| C18 | C19 | C20 | C21 | 42.1° | 175.0° |
| C18 | C19 | C20 | C25 | 162.9° | 65.3° |
| C19 | C18 | H181 | H182 | 120.5° | 120.0° |
| C18 | C19 | H191 | H192 | 118.3° | 120.0° |
| C18 | C19 | C20 | H20 | 79.2° | 54.8° |
| C19 | C20 | C21 | C25 | 118.7° | 119.9° |
| C19 | C20 | C21 | H20 | 121.3° | 120.2° |
| C19 | C20 | C25 | H20 | 117.9° | 120.2° |
| C19 | C20 | C21 | C22 | 167.1° | 177.5° |
| C19 | C20 | C25 | C24 | 170.7° | 177.5° |
| C20 | C19 | C18 | H181 | 54.2° | 60.0° |
| C20 | C19 | C18 | H182 | 66.1° | 60.0° |
| C20 | C19 | H191 | H192 | 118.2° | 120.1° |
| C19 | C20 | C21 | H211 | 72.5° | 62.5° |
| C19 | C20 | C21 | H212 | 46.7° | 57.6° |
| C19 | C20 | C25 | H251 | 50.4° | 57.6° |
| C19 | C20 | C25 | H252 | 68.9° | 62.5° |
| C21 | C20 | C25 | H20 | 119.8° | 119.9° |
| C20 | C21 | C22 | H211 | 120.4° | 119.9° |
| C20 | C21 | C22 | H212 | 120.4° | 120.0° |
| C20 | C21 | C22 | N23 | 57.8° | 59.2° |
| C21 | C20 | C25 | C24 | 48.4° | 57.7° |
| C21 | C20 | C19 | H191 | 78.5° | 55.1° |
| C21 | C20 | C19 | H192 | 162.7° | 65.0° |
| C20 | C21 | H211 | H212 | 118.7° | 120.1° |
| C21 | C20 | C25 | H251 | 71.9° | 62.3° |
| C21 | C20 | C25 | H252 | 168.8° | 177.6° |
| C20 | C21 | C22 | H221 | 62.3° | 60.8° |
| C20 | C21 | C22 | H222 | 177.8° | 179.3° |
| C25 | C20 | C21 | C22 | 48.3° | 57.6° |
| C20 | C25 | C24 | N23 | 58.7° | 59.2° |
| C20 | C25 | C24 | H251 | 120.3° | 119.9° |
| C20 | C25 | C24 | H252 | 120.4° | 120.0° |
| C25 | C20 | C19 | H191 | 42.3° | 174.7° |
| C25 | C20 | C19 | H192 | 76.5° | 54.6° |
| C25 | C20 | C21 | H211 | 168.8° | 177.6° |
| C25 | C20 | C21 | H212 | 72.0° | 62.3° |
| C20 | C25 | H251 | H252 | 118.9° | 120.1° |
| C20 | C25 | C24 | H241 | 61.5° | 60.8° |
| C20 | C25 | C24 | H242 | 178.8° | 179.2° |
| C21 | C22 | N23 | H221 | 120.1° | 120.1° |
| C21 | C22 | N23 | H222 | 120.0° | 120.0° |
| C21 | C22 | N23 | C24 | 65.3° | 61.8° |
| C22 | C21 | C20 | H20 | 71.6° | 62.3° |
| C22 | C21 | H211 | H212 | 118.7° | 120.1° |
| C21 | C22 | H221 | H222 | 119.8° | 119.9° |
| C21 | C22 | N23 | H23 | 175.1° | 174.1° |
| C22 | N23 | C24 | H23 | 119.6° | 124.1° |
| C22 | N23 | C24 | C25 | 66.0° | 61.7° |
| N23 | C22 | C21 | H211 | 178.2° | 179.1° |
| N23 | C22 | C21 | H212 | 62.6° | 60.7° |
| N23 | C22 | H221 | H222 | 119.8° | 120.0° |
| C22 | N23 | C24 | H241 | 54.2° | 58.3° |
| C22 | N23 | C24 | H242 | 173.9° | 178.2° |
| N23 | C24 | C25 | H241 | 120.1° | 120.0° |
| N23 | C24 | C25 | H242 | 120.1° | 120.0° |
| N23 | C24 | C25 | H251 | 61.7° | 60.8° |
| N23 | C24 | C25 | H252 | 179.1° | 179.2° |
| C24 | N23 | C22 | H221 | 54.8° | 58.3° |
| C24 | N23 | C22 | H222 | 174.7° | 178.2° |
| N23 | C24 | H241 | H242 | 119.6° | 119.9° |
| C24 | C25 | C20 | H20 | 71.4° | 62.3° |
| C24 | C25 | H251 | H252 | 118.9° | 120.1° |
| C25 | C24 | N23 | H23 | 174.4° | 174.2° |
| C25 | C24 | H241 | H242 | 119.6° | 120.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.2° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 174.8° | 179.9° |
| H181 | C18 | C19 | H192 | 66.3° | 60.0° |
| H182 | C18 | C19 | H191 | 54.5° | 60.0° |
| H182 | C18 | C19 | H192 | 173.3° | 180.0° |
| H191 | C19 | C20 | H20 | 160.2° | 65.1° |
| H192 | C19 | C20 | H20 | 41.4° | 174.8° |
| H20 | C20 | C21 | H211 | 48.8° | 57.7° |
| H20 | C20 | C21 | H212 | 168.0° | 177.8° |
| H20 | C20 | C25 | H251 | 168.2° | 177.8° |
| H20 | C20 | C25 | H252 | 48.9° | 57.7° |
| H211 | C21 | C22 | H221 | 58.1° | 59.1° |
| H211 | C21 | C22 | H222 | 61.8° | 60.8° |
| H212 | C21 | C22 | H221 | 177.3° | 179.2° |
| H212 | C21 | C22 | H222 | 57.4° | 59.3° |
| H251 | C25 | C24 | H241 | 178.2° | 179.3° |
| H251 | C25 | C24 | H242 | 58.5° | 59.2° |
| H252 | C25 | C24 | H241 | 58.9° | 59.2° |
| H252 | C25 | C24 | H242 | 60.8° | 60.8° |
| H221 | C22 | N23 | H23 | 64.8° | 65.8° |
| H222 | C22 | N23 | H23 | 55.1° | 54.1° |
| H23 | N23 | C24 | H241 | 65.4° | 65.8° |
| H23 | N23 | C24 | H242 | 54.3° | 54.2° |
