B3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O2 | doub | 1.42Å | 1.42Å | |
| S1 | N4 | sing | 1.66Å | 1.66Å | |
| S1 | C5 | sing | 1.76Å | 1.69Å | |
| N4 | C22 | sing | 1.46Å | 1.49Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | N17 | sing | 1.47Å | 1.52Å | |
| N17 | C16 | sing | 1.47Å | 1.52Å | |
| N17 | C11 | sing | 1.47Å | 1.51Å | |
| C16 | C20 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | CL8 | sing | 1.74Å | 1.72Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | 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 | 117.6° | 123.1° |
| O1 | S1 | N4 | 108.6° | 106.4° |
| O1 | S1 | C5 | 107.6° | 106.4° |
| O2 | S1 | N4 | 107.9° | 106.4° |
| O2 | S1 | C5 | 109.2° | 106.4° |
| N4 | S1 | C5 | 105.2° | 107.2° |
| S1 | N4 | C22 | 119.2° | 120.0° |
| S1 | N4 | H4 | 107.0° | 120.1° |
| S1 | C5 | C6 | 122.3° | 120.0° |
| S1 | C5 | C10 | 120.5° | 120.0° |
| N4 | C22 | C21 | 115.3° | 109.5° |
| C22 | N4 | H4 | 107.0° | 120.0° |
| N4 | C22 | H221 | 108.0° | 109.5° |
| N4 | C22 | H222 | 108.0° | 109.5° |
| C22 | C21 | N17 | 109.1° | 109.4° |
| C21 | C22 | H221 | 108.0° | 109.5° |
| C21 | C22 | H222 | 108.0° | 109.5° |
| C22 | C21 | H211 | 109.6° | 109.5° |
| C22 | C21 | H212 | 109.6° | 109.4° |
| C21 | N17 | C16 | 114.0° | 111.0° |
| C21 | N17 | C11 | 112.5° | 111.0° |
| N17 | C21 | H211 | 109.5° | 109.5° |
| N17 | C21 | H212 | 109.6° | 109.5° |
| C16 | N17 | C11 | 112.8° | 111.0° |
| N17 | C16 | C20 | 111.6° | 109.5° |
| N17 | C16 | H161 | 109.0° | 109.5° |
| N17 | C16 | H162 | 108.9° | 109.5° |
| N17 | C11 | C12 | 110.8° | 109.5° |
| N17 | C11 | H111 | 109.1° | 109.4° |
| N17 | C11 | H112 | 109.1° | 109.5° |
| C20 | C16 | H161 | 108.9° | 109.5° |
| C20 | C16 | H162 | 109.0° | 109.5° |
| C16 | C20 | H201 | 109.5° | 109.5° |
| C16 | C20 | H202 | 109.5° | 109.4° |
| C16 | C20 | H203 | 109.4° | 109.4° |
| C6 | C5 | C10 | 117.1° | 120.1° |
| C5 | C6 | C7 | 121.6° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C5 | C10 | C9 | 122.4° | 120.0° |
| C5 | C10 | H10 | 118.8° | 120.0° |
| C6 | C7 | C8 | 118.3° | 120.0° |
| C7 | C6 | H6 | 119.2° | 120.0° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| C7 | C8 | C9 | 121.8° | 119.9° |
| C7 | C8 | CL8 | 120.5° | 120.1° |
| C8 | C7 | H7 | 120.9° | 120.0° |
| C9 | C8 | CL8 | 117.6° | 120.0° |
| C8 | C9 | C10 | 118.7° | 120.0° |
| C8 | C9 | H9 | 120.7° | 120.0° |
| C9 | C10 | H10 | 118.8° | 120.0° |
| C10 | C9 | H9 | 120.6° | 120.0° |
| C12 | C11 | H111 | 109.2° | 109.5° |
| C12 | C11 | H112 | 109.1° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.6° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.6° |
| 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° | 109.5° |
| 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 | 123.2° | 122.9° |
| O1 | S1 | O2 | C5 | 123.0° | 123.0° |
| O1 | S1 | N4 | C5 | 115.0° | 113.6° |
| O1 | S1 | N4 | C22 | 40.9° | 48.5° |
| O1 | S1 | C5 | C6 | 37.5° | 156.5° |
| O1 | S1 | C5 | C10 | 142.3° | 23.8° |
| O1 | S1 | N4 | H4 | 80.5° | 131.4° |
| O2 | S1 | N4 | C5 | 116.5° | 113.5° |
| O2 | S1 | N4 | C22 | 169.4° | 178.6° |
| O2 | S1 | C5 | C6 | 166.3° | 23.5° |
| O2 | S1 | C5 | C10 | 13.5° | 156.7° |
| O2 | S1 | N4 | H4 | 48.0° | 1.5° |
| S1 | N4 | C22 | H4 | 121.4° | 180.0° |
| S1 | N4 | C22 | C21 | 103.4° | 165.0° |
| N4 | S1 | C5 | C6 | 78.2° | 90.0° |
| N4 | S1 | C5 | C10 | 102.1° | 89.8° |
| S1 | N4 | C22 | H221 | 135.7° | 75.0° |
| S1 | N4 | C22 | H222 | 17.4° | 45.0° |
| C5 | S1 | N4 | C22 | 74.1° | 65.0° |
| S1 | C5 | C6 | C10 | 179.8° | 179.7° |
| S1 | C5 | C6 | C7 | 179.9° | 179.7° |
| S1 | C5 | C10 | C9 | 179.8° | 180.0° |
| C5 | S1 | N4 | H4 | 164.5° | 115.0° |
| S1 | C5 | C6 | H6 | 0.1° | 0.0° |
| S1 | C5 | C10 | H10 | 0.2° | 0.0° |
| N4 | C22 | C21 | H221 | 120.9° | 120.0° |
| N4 | C22 | C21 | H222 | 120.8° | 120.0° |
| N4 | C22 | C21 | N17 | 42.2° | 180.0° |
| N4 | C22 | H221 | H222 | 117.3° | 120.0° |
| N4 | C22 | C21 | H211 | 77.7° | 60.1° |
| N4 | C22 | C21 | H212 | 162.2° | 60.0° |
| C22 | C21 | N17 | H211 | 119.9° | 120.0° |
| C22 | C21 | N17 | H212 | 119.9° | 119.9° |
| C22 | C21 | N17 | C16 | 100.6° | 170.0° |
| C22 | C21 | N17 | C11 | 129.4° | 66.0° |
| C21 | C22 | N4 | H4 | 17.9° | 15.0° |
| C21 | C22 | H221 | H222 | 117.3° | 120.0° |
| C22 | C21 | H211 | H212 | 120.2° | 120.0° |
| C21 | N17 | C16 | C11 | 129.8° | 124.0° |
| C21 | N17 | C16 | C20 | 10.7° | 75.8° |
| C21 | N17 | C11 | C12 | 130.7° | 164.1° |
| N17 | C21 | C22 | H221 | 163.1° | 60.0° |
| N17 | C21 | C22 | H222 | 78.6° | 60.0° |
| N17 | C21 | H211 | H212 | 120.2° | 120.1° |
| C21 | N17 | C16 | H161 | 109.6° | 44.3° |
| C21 | N17 | C16 | H162 | 131.0° | 164.2° |
| C21 | N17 | C11 | H111 | 10.5° | 76.0° |
| C21 | N17 | C11 | H112 | 109.1° | 44.1° |
| N17 | C16 | C20 | H161 | 120.3° | 120.0° |
| N17 | C16 | C20 | H162 | 120.3° | 120.0° |
| C16 | N17 | C11 | C12 | 98.7° | 72.0° |
| C16 | N17 | C21 | H211 | 139.5° | 50.0° |
| C16 | N17 | C21 | H212 | 19.3° | 70.1° |
| N17 | C16 | H161 | H162 | 119.0° | 119.9° |
| C16 | N17 | C11 | H111 | 141.1° | 48.0° |
| C16 | N17 | C11 | H112 | 21.5° | 168.0° |
| N17 | C16 | C20 | H201 | 180.0° | 174.5° |
| N17 | C16 | C20 | H202 | 60.0° | 54.5° |
| N17 | C16 | C20 | H203 | 60.0° | 65.6° |
| C11 | N17 | C16 | C20 | 119.2° | 160.3° |
| N17 | C11 | C12 | H111 | 120.2° | 119.9° |
| N17 | C11 | C12 | H112 | 120.2° | 120.0° |
| C11 | N17 | C21 | H211 | 9.5° | 174.0° |
| C11 | N17 | C21 | H212 | 110.6° | 53.9° |
| C11 | N17 | C16 | H161 | 120.5° | 79.7° |
| C11 | N17 | C16 | H162 | 1.2° | 40.3° |
| N17 | C11 | H111 | H112 | 119.4° | 120.0° |
| N17 | C11 | C12 | H121 | 180.0° | 179.2° |
| N17 | C11 | C12 | H122 | 60.0° | 60.9° |
| N17 | C11 | C12 | H123 | 60.0° | 59.2° |
| C20 | C16 | H161 | H162 | 119.0° | 120.0° |
| C16 | C20 | H201 | H202 | 120.0° | 120.0° |
| C16 | C20 | H201 | H203 | 120.0° | 119.9° |
| C16 | C20 | H202 | H203 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.6° |
| C6 | C5 | C10 | C9 | 0.5° | 0.2° |
| C6 | C5 | C10 | H10 | 179.6° | 179.7° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| C10 | C5 | C6 | C7 | 0.4° | 0.5° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | H9 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C6 | C7 | C8 | CL8 | 179.7° | 179.8° |
| C7 | C8 | C9 | CL8 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C7 | C6 | H6 | 179.8° | 179.7° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| CL8 | C8 | C9 | C10 | 179.7° | 179.9° |
| CL8 | C8 | C7 | H7 | 0.3° | 0.0° |
| CL8 | C8 | C9 | H9 | 0.4° | 0.0° |
| C12 | C11 | H111 | H112 | 119.4° | 120.1° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 120.0° |
| H4 | N4 | C22 | H221 | 103.0° | 105.0° |
| H4 | N4 | C22 | H222 | 138.7° | 135.0° |
| H221 | C22 | C21 | H211 | 43.2° | 179.9° |
| H221 | C22 | C21 | H212 | 76.9° | 60.0° |
| H222 | C22 | C21 | H211 | 161.5° | 60.0° |
| H222 | C22 | C21 | H212 | 41.3° | 179.9° |
| H161 | C16 | C20 | H201 | 59.7° | 65.4° |
| H161 | C16 | C20 | H202 | 179.7° | 174.5° |
| H161 | C16 | C20 | H203 | 60.3° | 54.5° |
| H162 | C16 | C20 | H201 | 59.7° | 54.6° |
| H162 | C16 | C20 | H202 | 60.3° | 65.5° |
| H162 | C16 | C20 | H203 | 179.7° | 174.5° |
| H111 | C11 | C12 | H121 | 59.8° | 59.2° |
| H111 | C11 | C12 | H122 | 179.8° | 179.2° |
| H111 | C11 | C12 | H123 | 60.2° | 60.8° |
| H112 | C11 | C12 | H121 | 59.8° | 60.8° |
| H112 | C11 | C12 | H122 | 60.2° | 59.1° |
| H112 | C11 | C12 | H123 | 179.8° | 179.2° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H10 | C10 | C9 | H9 | 0.3° | 0.0° |
| H121 | C12 | H122 | H123 | 120.0° | 120.1° |
