B3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.65Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| O1 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C8 | sing | 1.76Å | 1.68Å | |
| C2 | O06 | sing | 1.43Å | 1.41Å | |
| N2 | C11 | sing | 1.47Å | 1.51Å | |
| N2 | C17 | sing | 1.47Å | 1.52Å | |
| N2 | C19 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | O06 | sing | 1.36Å | 1.41Å | |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | 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 | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | N1 | C13 | 119.4° | 120.0° |
| N1 | S1 | O1 | 110.3° | 106.4° |
| N1 | S1 | O2 | 101.3° | 106.4° |
| N1 | S1 | C8 | 108.1° | 107.3° |
| S1 | N1 | H1 | 106.9° | 120.0° |
| N1 | C13 | C11 | 109.7° | 109.5° |
| C13 | N1 | H1 | 107.0° | 120.0° |
| N1 | C13 | H131 | 109.4° | 109.5° |
| N1 | C13 | H132 | 109.4° | 109.5° |
| O1 | S1 | O2 | 119.5° | 123.2° |
| O1 | S1 | C8 | 108.2° | 106.4° |
| O2 | S1 | C8 | 108.8° | 106.4° |
| S1 | C8 | C7 | 120.7° | 120.0° |
| S1 | C8 | C9 | 122.2° | 120.0° |
| C2 | O06 | C6 | 114.4° | 117.0° |
| O06 | C2 | H21C | 109.5° | 109.5° |
| O06 | C2 | H22C | 109.5° | 109.5° |
| O06 | C2 | H23C | 109.5° | 109.5° |
| C11 | N2 | C17 | 112.1° | 111.0° |
| C11 | N2 | C19 | 110.9° | 111.0° |
| N2 | C11 | C13 | 106.4° | 109.5° |
| N2 | C11 | H111 | 110.2° | 109.5° |
| N2 | C11 | H112 | 110.2° | 109.4° |
| C17 | N2 | C19 | 110.5° | 110.9° |
| N2 | C17 | C16 | 110.0° | 109.4° |
| N2 | C17 | H171 | 109.4° | 109.5° |
| N2 | C17 | H172 | 109.3° | 109.5° |
| N2 | C19 | C20 | 110.0° | 109.5° |
| N2 | C19 | H191 | 109.4° | 109.5° |
| N2 | C19 | H192 | 109.3° | 109.4° |
| C6 | C5 | C10 | 118.0° | 119.9° |
| C5 | C6 | C7 | 123.5° | 119.9° |
| C5 | C6 | O06 | 119.6° | 120.1° |
| C6 | C5 | H5 | 121.0° | 120.0° |
| C5 | C10 | C9 | 119.6° | 120.1° |
| C10 | C5 | H5 | 121.0° | 120.1° |
| C5 | C10 | H10 | 120.2° | 120.0° |
| C7 | C6 | O06 | 116.9° | 120.0° |
| C6 | C7 | C8 | 118.5° | 119.9° |
| C6 | C7 | H7 | 120.8° | 120.0° |
| C7 | C8 | C9 | 117.1° | 120.0° |
| C8 | C7 | H7 | 120.8° | 120.0° |
| C8 | C9 | C10 | 123.4° | 120.1° |
| C8 | C9 | H9 | 118.3° | 119.9° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C10 | C9 | H9 | 118.3° | 120.0° |
| C11 | C13 | H131 | 109.4° | 109.5° |
| C11 | C13 | H132 | 109.4° | 109.5° |
| C13 | C11 | H111 | 110.2° | 109.5° |
| C13 | C11 | H112 | 110.2° | 109.5° |
| C16 | C17 | H171 | 109.3° | 109.4° |
| C16 | C17 | H172 | 109.3° | 109.5° |
| C17 | C16 | H161 | 109.5° | 109.5° |
| C17 | C16 | H162 | 109.5° | 109.5° |
| C17 | C16 | H163 | 109.4° | 109.5° |
| C20 | C19 | H191 | 109.3° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.4° |
| H21C | C2 | H23C | 109.4° | 109.5° |
| H22C | C2 | H23C | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | N1 | C13 | H1 | 121.4° | 179.8° |
| N1 | S1 | O1 | O2 | 116.8° | 122.9° |
| N1 | S1 | O1 | C8 | 118.1° | 114.1° |
| N1 | S1 | O2 | C8 | 113.8° | 114.1° |
| N1 | S1 | C8 | C7 | 131.9° | 90.0° |
| N1 | S1 | C8 | C9 | 49.0° | 90.1° |
| S1 | N1 | C13 | C11 | 174.4° | 165.0° |
| S1 | N1 | C13 | H131 | 54.3° | 75.0° |
| S1 | N1 | C13 | H132 | 65.6° | 45.0° |
| C13 | N1 | S1 | O1 | 64.5° | 178.5° |
| C13 | N1 | S1 | O2 | 167.9° | 48.6° |
| C13 | N1 | S1 | C8 | 53.6° | 65.0° |
| N1 | C13 | C11 | N2 | 67.5° | 180.0° |
| N1 | C13 | C11 | H131 | 120.0° | 120.0° |
| N1 | C13 | C11 | H132 | 120.1° | 120.0° |
| N1 | C13 | H131 | H132 | 119.9° | 120.0° |
| N1 | C13 | C11 | H111 | 172.9° | 60.0° |
| N1 | C13 | C11 | H112 | 52.0° | 60.0° |
| O1 | S1 | O2 | C8 | 124.8° | 123.0° |
| O1 | S1 | C8 | C7 | 12.4° | 23.5° |
| O1 | S1 | C8 | C9 | 168.5° | 156.4° |
| O1 | S1 | N1 | H1 | 56.9° | 1.7° |
| O2 | S1 | C8 | C7 | 118.8° | 156.5° |
| O2 | S1 | C8 | C9 | 60.2° | 23.5° |
| O2 | S1 | N1 | H1 | 70.7° | 131.2° |
| S1 | C8 | C7 | C6 | 179.7° | 180.0° |
| S1 | C8 | C7 | C9 | 179.1° | 180.0° |
| S1 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | S1 | N1 | H1 | 175.0° | 115.2° |
| S1 | C8 | C7 | H7 | 0.3° | 0.0° |
| S1 | C8 | C9 | H9 | 0.2° | 0.0° |
| C2 | O06 | C6 | C5 | 154.0° | 0.0° |
| C2 | O06 | C6 | C7 | 26.2° | 179.9° |
| O06 | C2 | H21C | H22C | 120.0° | 120.0° |
| O06 | C2 | H21C | H23C | 120.0° | 120.0° |
| O06 | C2 | H22C | H23C | 120.0° | 120.0° |
| C11 | N2 | C17 | C19 | 124.3° | 123.9° |
| N2 | C11 | C13 | H111 | 119.5° | 120.1° |
| N2 | C11 | C13 | H112 | 119.5° | 119.9° |
| C11 | N2 | C17 | C16 | 150.3° | 75.8° |
| C11 | N2 | C19 | C20 | 76.4° | 164.0° |
| N2 | C11 | C13 | H131 | 172.4° | 60.1° |
| N2 | C11 | C13 | H132 | 52.5° | 59.9° |
| N2 | C11 | H111 | H112 | 121.4° | 119.9° |
| C11 | N2 | C17 | H171 | 30.3° | 44.1° |
| C11 | N2 | C17 | H172 | 89.6° | 164.2° |
| C11 | N2 | C19 | H191 | 43.7° | 75.9° |
| C11 | N2 | C19 | H192 | 163.5° | 44.1° |
| C17 | N2 | C11 | C13 | 103.4° | 170.0° |
| N2 | C17 | C16 | H171 | 120.1° | 120.0° |
| N2 | C17 | C16 | H172 | 120.0° | 120.0° |
| C17 | N2 | C19 | C20 | 48.6° | 72.1° |
| C17 | N2 | C11 | H111 | 137.1° | 69.9° |
| C17 | N2 | C11 | H112 | 16.1° | 50.0° |
| N2 | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | N2 | C19 | H191 | 168.7° | 48.0° |
| C17 | N2 | C19 | H192 | 71.5° | 168.0° |
| N2 | C17 | C16 | H161 | 180.0° | 65.5° |
| N2 | C17 | C16 | H162 | 60.0° | 174.4° |
| N2 | C17 | C16 | H163 | 60.0° | 54.5° |
| C19 | N2 | C11 | C13 | 132.5° | 66.1° |
| C19 | N2 | C17 | C16 | 85.4° | 160.3° |
| N2 | C19 | C20 | H191 | 120.1° | 120.1° |
| N2 | C19 | C20 | H192 | 120.1° | 119.9° |
| C19 | N2 | C11 | H111 | 13.0° | 54.0° |
| C19 | N2 | C11 | H112 | 108.0° | 173.9° |
| C19 | N2 | C17 | H171 | 154.6° | 79.7° |
| C19 | N2 | C17 | H172 | 34.7° | 40.3° |
| N2 | C19 | H191 | H192 | 119.7° | 120.0° |
| N2 | C19 | C20 | H201 | 180.0° | 60.8° |
| N2 | C19 | C20 | H202 | 60.0° | 59.2° |
| N2 | C19 | C20 | H203 | 60.0° | 179.2° |
| C6 | C5 | C10 | H5 | 180.0° | 179.6° |
| C5 | C6 | C7 | O06 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C10 | C9 | 0.1° | 0.1° |
| C6 | C5 | C10 | H10 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.9° |
| C10 | C5 | C6 | C7 | 0.0° | 0.1° |
| C10 | C5 | C6 | O06 | 179.8° | 180.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C5 | C10 | C9 | H9 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 179.7° |
| O06 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | O06 | C2 | H21C | 180.0° | 60.0° |
| C6 | O06 | C2 | H22C | 60.0° | 60.0° |
| C6 | O06 | C2 | H23C | 60.0° | 180.0° |
| O06 | C6 | C5 | H5 | 0.2° | 0.4° |
| O06 | C6 | C7 | H7 | 0.0° | 0.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 179.4° | 180.0° |
| C9 | C10 | C5 | H5 | 179.9° | 179.7° |
| C11 | C13 | N1 | H1 | 64.2° | 14.7° |
| C11 | C13 | H131 | H132 | 119.9° | 120.0° |
| C13 | C11 | H111 | H112 | 121.4° | 120.0° |
| C16 | C17 | H171 | H172 | 119.8° | 120.1° |
| C17 | C16 | H161 | H162 | 120.0° | 120.0° |
| C17 | C16 | H161 | H163 | 120.0° | 120.0° |
| C17 | C16 | H162 | H163 | 120.0° | 119.9° |
| C20 | C19 | H191 | H192 | 119.7° | 120.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H1 | N1 | C13 | H131 | 175.8° | 105.3° |
| H1 | N1 | C13 | H132 | 55.9° | 134.8° |
| H131 | C13 | C11 | H111 | 52.9° | 60.0° |
| H131 | C13 | C11 | H112 | 68.1° | 180.0° |
| H132 | C13 | C11 | H111 | 67.0° | 180.0° |
| H132 | C13 | C11 | H112 | 172.0° | 60.0° |
| H21C | C2 | H22C | H23C | 119.9° | 120.0° |
| H171 | C17 | C16 | H161 | 59.9° | 54.5° |
| H171 | C17 | C16 | H162 | 179.9° | 65.6° |
| H171 | C17 | C16 | H163 | 60.1° | 174.5° |
| H172 | C17 | C16 | H161 | 59.9° | 174.5° |
| H172 | C17 | C16 | H162 | 60.0° | 54.4° |
| H172 | C17 | C16 | H163 | 180.0° | 65.5° |
| H191 | C19 | C20 | H201 | 59.9° | 179.1° |
| H191 | C19 | C20 | H202 | 179.9° | 60.9° |
| H191 | C19 | C20 | H203 | 60.1° | 59.1° |
| H192 | C19 | C20 | H201 | 59.9° | 59.1° |
| H192 | C19 | C20 | H202 | 60.1° | 179.1° |
| H192 | C19 | C20 | H203 | 179.9° | 60.9° |
| H5 | C5 | C10 | H10 | 0.1° | 0.4° |
| H10 | C10 | C9 | H9 | 0.4° | 0.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
