B3Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.40Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.69Å | |
| S1 | C5 | sing | 1.76Å | 1.73Å | |
| N4 | C22 | sing | 1.47Å | 1.49Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | N17 | sing | 1.47Å | 1.53Å | |
| N17 | C16 | sing | 1.47Å | 1.51Å | |
| N17 | C11 | sing | 1.47Å | 1.52Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | F09 | sing | 1.35Å | 1.29Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 118.8° | 123.1° |
| O1 | S1 | N4 | 112.5° | 106.4° |
| O1 | S1 | C5 | 113.1° | 106.4° |
| O2 | S1 | N4 | 103.6° | 106.4° |
| O2 | S1 | C5 | 107.2° | 106.4° |
| N4 | S1 | C5 | 99.5° | 107.3° |
| S1 | N4 | C22 | 121.7° | 120.0° |
| S1 | N4 | H4 | 106.3° | 120.0° |
| S1 | C5 | C6 | 126.1° | 120.0° |
| S1 | C5 | C10 | 120.7° | 120.0° |
| N4 | C22 | C21 | 118.3° | 109.5° |
| C22 | N4 | H4 | 106.3° | 120.0° |
| N4 | C22 | H221 | 107.2° | 109.5° |
| N4 | C22 | H222 | 107.2° | 109.4° |
| C22 | C21 | N17 | 108.7° | 109.5° |
| C21 | C22 | H221 | 107.2° | 109.5° |
| C21 | C22 | H222 | 107.2° | 109.4° |
| C22 | C21 | H211 | 109.7° | 109.5° |
| C22 | C21 | H212 | 109.6° | 109.5° |
| C21 | N17 | C16 | 106.1° | 111.0° |
| C21 | N17 | C11 | 110.1° | 111.0° |
| N17 | C21 | H211 | 109.7° | 109.5° |
| N17 | C21 | H212 | 109.7° | 109.5° |
| C16 | N17 | C11 | 108.7° | 111.0° |
| N17 | C16 | C20 | 114.0° | 109.5° |
| N17 | C16 | H161 | 108.4° | 109.5° |
| N17 | C16 | H162 | 108.3° | 109.5° |
| N17 | C11 | C12 | 116.7° | 109.5° |
| N17 | C11 | H111 | 107.6° | 109.5° |
| N17 | C11 | H112 | 107.6° | 109.5° |
| C20 | C16 | H161 | 108.3° | 109.5° |
| C20 | C16 | H162 | 108.3° | 109.4° |
| C16 | C20 | H201 | 109.5° | 109.5° |
| C16 | C20 | H202 | 109.5° | 109.5° |
| C16 | C20 | H203 | 109.5° | 109.4° |
| C6 | C5 | C10 | 113.1° | 120.0° |
| C5 | C6 | C7 | 122.7° | 120.0° |
| C5 | C6 | H6 | 118.6° | 120.0° |
| C5 | C10 | C9 | 124.7° | 119.9° |
| C5 | C10 | F09 | 118.6° | 120.0° |
| C6 | C7 | C8 | 122.0° | 120.0° |
| C7 | C6 | H6 | 118.6° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C7 | C8 | C9 | 118.1° | 120.0° |
| C8 | C7 | H7 | 119.0° | 120.0° |
| C7 | C8 | H8 | 121.0° | 120.0° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C9 | C8 | H8 | 120.9° | 120.0° |
| C8 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | F09 | 116.7° | 120.1° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C12 | C11 | H111 | 107.6° | 109.5° |
| C12 | C11 | H112 | 107.6° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H122 | C12 | H123 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N4 | 125.6° | 122.9° |
| O1 | S1 | O2 | C5 | 129.7° | 122.9° |
| O1 | S1 | N4 | C5 | 120.0° | 113.6° |
| O1 | S1 | N4 | C22 | 36.4° | 178.5° |
| O1 | S1 | C5 | C6 | 30.2° | 1.4° |
| O1 | S1 | C5 | C10 | 147.2° | 178.8° |
| O1 | S1 | N4 | H4 | 158.1° | 1.3° |
| O2 | S1 | N4 | C5 | 110.4° | 113.6° |
| O2 | S1 | N4 | C22 | 93.1° | 48.6° |
| O2 | S1 | C5 | C6 | 102.6° | 131.4° |
| O2 | S1 | C5 | C10 | 80.0° | 48.3° |
| O2 | S1 | N4 | H4 | 28.5° | 131.5° |
| S1 | N4 | C22 | H4 | 121.7° | 179.9° |
| S1 | N4 | C22 | C21 | 85.0° | 165.0° |
| N4 | S1 | C5 | C6 | 149.8° | 115.0° |
| N4 | S1 | C5 | C10 | 27.6° | 65.3° |
| S1 | N4 | C22 | H221 | 36.2° | 74.9° |
| S1 | N4 | C22 | H222 | 153.7° | 45.1° |
| C5 | S1 | N4 | C22 | 156.4° | 65.0° |
| S1 | C5 | C6 | C10 | 177.6° | 179.7° |
| S1 | C5 | C6 | C7 | 178.4° | 180.0° |
| S1 | C5 | C10 | C9 | 178.5° | 179.7° |
| S1 | C5 | C10 | F09 | 3.2° | 0.0° |
| C5 | S1 | N4 | H4 | 81.9° | 114.9° |
| S1 | C5 | C6 | H6 | 1.6° | 0.0° |
| N4 | C22 | C21 | H221 | 121.3° | 120.1° |
| N4 | C22 | C21 | H222 | 121.2° | 119.9° |
| N4 | C22 | C21 | N17 | 94.6° | 180.0° |
| N4 | C22 | H221 | H222 | 116.0° | 119.9° |
| N4 | C22 | C21 | H211 | 145.5° | 59.9° |
| N4 | C22 | C21 | H212 | 25.3° | 60.0° |
| C22 | C21 | N17 | H211 | 119.9° | 120.0° |
| C22 | C21 | N17 | H212 | 119.9° | 120.0° |
| C22 | C21 | N17 | C16 | 156.1° | 66.0° |
| C22 | C21 | N17 | C11 | 86.5° | 170.0° |
| C21 | C22 | N4 | H4 | 153.3° | 15.1° |
| C21 | C22 | H221 | H222 | 116.0° | 120.0° |
| C22 | C21 | H211 | H212 | 120.3° | 120.0° |
| C21 | N17 | C16 | C11 | 118.3° | 124.0° |
| C21 | N17 | C16 | C20 | 49.6° | 164.0° |
| C21 | N17 | C11 | C12 | 88.9° | 75.8° |
| N17 | C21 | C22 | H221 | 26.7° | 60.0° |
| N17 | C21 | C22 | H222 | 144.2° | 60.1° |
| N17 | C21 | H211 | H212 | 120.3° | 120.0° |
| C21 | N17 | C16 | H161 | 170.3° | 44.0° |
| C21 | N17 | C16 | H162 | 71.0° | 76.1° |
| C21 | N17 | C11 | H111 | 32.2° | 164.2° |
| C21 | N17 | C11 | H112 | 150.1° | 44.2° |
| N17 | C16 | C20 | H161 | 120.7° | 120.1° |
| N17 | C16 | C20 | H162 | 120.7° | 120.0° |
| C16 | N17 | C11 | C12 | 155.3° | 160.3° |
| C16 | N17 | C21 | H211 | 84.0° | 54.0° |
| C16 | N17 | C21 | H212 | 36.2° | 174.0° |
| N17 | C16 | H161 | H162 | 118.0° | 120.0° |
| C16 | N17 | C11 | H111 | 83.6° | 40.3° |
| C16 | N17 | C11 | H112 | 34.3° | 79.7° |
| N17 | C16 | C20 | H201 | 180.0° | 179.2° |
| N17 | C16 | C20 | H202 | 60.0° | 59.1° |
| N17 | C16 | C20 | H203 | 60.0° | 60.9° |
| C11 | N17 | C16 | C20 | 168.0° | 72.0° |
| N17 | C11 | C12 | H111 | 121.1° | 120.0° |
| N17 | C11 | C12 | H112 | 121.0° | 120.0° |
| C11 | N17 | C21 | H211 | 33.4° | 70.0° |
| C11 | N17 | C21 | H212 | 153.6° | 50.0° |
| C11 | N17 | C16 | H161 | 71.4° | 168.0° |
| C11 | N17 | C16 | H162 | 47.3° | 47.9° |
| N17 | C11 | H111 | H112 | 116.7° | 120.0° |
| N17 | C11 | C12 | H121 | 180.0° | 65.5° |
| N17 | C11 | C12 | H122 | 60.0° | 54.5° |
| N17 | C11 | C12 | H123 | 60.0° | 174.5° |
| C20 | C16 | H161 | H162 | 117.9° | 119.9° |
| C16 | C20 | H201 | H202 | 120.0° | 120.1° |
| C16 | C20 | H201 | H203 | 120.0° | 119.9° |
| C16 | C20 | H202 | H203 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C10 | C9 | 0.8° | 0.5° |
| C6 | C5 | C10 | F09 | 179.1° | 179.7° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C10 | C5 | C6 | C7 | 0.8° | 0.3° |
| C5 | C10 | C9 | C8 | 0.5° | 0.5° |
| C5 | C10 | C9 | F09 | 178.3° | 179.8° |
| C10 | C5 | C6 | H6 | 179.2° | 179.8° |
| C5 | C10 | C9 | H9 | 179.5° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | F09 | 178.8° | 179.7° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 179.7° |
| F09 | C10 | C9 | H9 | 1.2° | 0.0° |
| C12 | C11 | H111 | H112 | 116.7° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.1° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| H4 | N4 | C22 | H221 | 85.4° | 105.0° |
| H4 | N4 | C22 | H222 | 32.1° | 135.0° |
| H221 | C22 | C21 | H211 | 93.2° | 180.0° |
| H221 | C22 | C21 | H212 | 146.6° | 60.0° |
| H222 | C22 | C21 | H211 | 24.3° | 60.0° |
| H222 | C22 | C21 | H212 | 95.9° | 179.9° |
| H161 | C16 | C20 | H201 | 59.3° | 60.8° |
| H161 | C16 | C20 | H202 | 179.3° | 179.2° |
| H161 | C16 | C20 | H203 | 60.7° | 59.2° |
| H162 | C16 | C20 | H201 | 59.4° | 59.2° |
| H162 | C16 | C20 | H202 | 60.7° | 60.9° |
| H162 | C16 | C20 | H203 | 179.4° | 179.1° |
| H111 | C11 | C12 | H121 | 58.9° | 174.5° |
| H111 | C11 | C12 | H122 | 178.9° | 65.5° |
| H111 | C11 | C12 | H123 | 61.1° | 54.5° |
| H112 | C11 | C12 | H121 | 59.0° | 54.5° |
| H112 | C11 | C12 | H122 | 61.0° | 174.5° |
| H112 | C11 | C12 | H123 | 179.0° | 65.5° |
| H201 | C20 | H202 | H203 | 120.0° | 119.9° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H121 | C12 | H122 | H123 | 120.0° | 119.9° |
