MNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C1 | C8A | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.71Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.41Å | 1.44Å | Aromatic |
| C4A | C8A | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.53Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N | CM1 | sing | 1.47Å | 1.21Å | |
| N | CM2 | sing | 1.47Å | 1.33Å | |
| CM1 | HM11 | sing | 1.09Å | 1.12Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.12Å | |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.12Å | |
| CM2 | HM23 | sing | 1.09Å | 1.11Å | |
| S | O1S | doub | 1.42Å | 1.50Å | |
| S | O2S | doub | 1.42Å | 1.50Å | |
| S | N3S | sing | 1.66Å | 1.50Å | |
| N3S | HN31 | sing | 0.97Å | 1.02Å | |
| N3S | HN32 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 120.7° | 119.6° |
| C2 | C1 | S | 120.3° | 120.1° |
| C1 | C2 | C3 | 118.6° | 120.9° |
| C1 | C2 | H2 | 121.3° | 119.6° |
| C8A | C1 | S | 119.0° | 120.2° |
| C1 | C8A | C4A | 120.9° | 119.4° |
| C1 | C8A | C8 | 120.4° | 121.2° |
| C1 | S | O1S | 109.1° | 105.8° |
| C1 | S | O2S | 109.1° | 105.8° |
| C1 | S | N3S | 109.4° | 107.4° |
| C3 | C2 | H2 | 120.1° | 119.5° |
| C2 | C3 | C4 | 120.4° | 121.0° |
| C2 | C3 | H3 | 119.4° | 119.4° |
| C4 | C3 | H3 | 120.1° | 119.6° |
| C3 | C4 | C4A | 124.1° | 119.7° |
| C3 | C4 | H4 | 117.4° | 120.1° |
| C4A | C4 | H4 | 118.6° | 120.1° |
| C4 | C4A | C5 | 124.9° | 121.2° |
| C4 | C4A | C8A | 115.2° | 119.4° |
| C5 | C4A | C8A | 119.9° | 119.4° |
| C4A | C5 | C6 | 118.8° | 119.3° |
| C4A | C5 | N | 119.5° | 120.4° |
| C4A | C8A | C8 | 118.7° | 119.5° |
| C6 | C5 | N | 121.6° | 120.3° |
| C5 | C6 | C7 | 122.0° | 120.8° |
| C5 | C6 | H6 | 119.1° | 119.6° |
| C5 | N | CM1 | 110.0° | 106.7° |
| C5 | N | CM2 | 109.7° | 106.7° |
| C7 | C6 | H6 | 118.9° | 119.6° |
| C6 | C7 | C8 | 118.7° | 121.0° |
| C6 | C7 | H7 | 120.6° | 119.5° |
| C8 | C7 | H7 | 120.7° | 119.5° |
| C7 | C8 | C8A | 121.8° | 120.0° |
| C7 | C8 | H8 | 118.8° | 120.0° |
| C8A | C8 | H8 | 119.3° | 120.0° |
| CM1 | N | CM2 | 125.1° | 106.7° |
| N | CM1 | HM11 | 110.0° | 109.5° |
| N | CM1 | HM12 | 112.1° | 109.5° |
| N | CM1 | HM13 | 112.0° | 109.5° |
| N | CM2 | HM21 | 109.7° | 109.5° |
| N | CM2 | HM22 | 112.1° | 109.5° |
| N | CM2 | HM23 | 112.1° | 109.5° |
| HM11 | CM1 | HM12 | 112.0° | 109.5° |
| HM11 | CM1 | HM13 | 111.9° | 109.4° |
| HM12 | CM1 | HM13 | 98.4° | 109.4° |
| HM21 | CM2 | HM22 | 112.1° | 109.5° |
| HM21 | CM2 | HM23 | 112.2° | 109.5° |
| HM22 | CM2 | HM23 | 98.3° | 109.4° |
| O1S | S | O2S | 110.2° | 125.3° |
| O1S | S | N3S | 109.5° | 105.8° |
| O2S | S | N3S | 109.5° | 105.8° |
| S | N3S | HN31 | 109.4° | 120.0° |
| S | N3S | HN32 | 112.2° | 119.9° |
| HN31 | N3S | HN32 | 112.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | S | 180.0° | 179.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C2 | C1 | C8A | C4A | 0.0° | 0.6° |
| C2 | C1 | C8A | C8 | 180.0° | 179.8° |
| C2 | C1 | S | O1S | 119.8° | 127.4° |
| C2 | C1 | S | O2S | 119.8° | 7.3° |
| C2 | C1 | S | N3S | 0.0° | 120.0° |
| C8A | C1 | C2 | C3 | 0.0° | 0.6° |
| C8A | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C8A | C4A | C4 | 0.0° | 0.3° |
| C1 | C8A | C4A | C5 | 180.0° | 179.8° |
| C1 | C8A | C4A | C8 | 180.0° | 179.6° |
| C1 | C8A | C8 | C7 | 180.0° | 180.0° |
| C1 | C8A | C8 | H8 | 0.0° | 0.2° |
| C8A | C1 | S | O1S | 60.2° | 53.1° |
| C8A | C1 | S | O2S | 60.3° | 172.1° |
| C8A | C1 | S | N3S | 180.0° | 59.5° |
| S | C1 | C2 | C3 | 180.0° | 180.0° |
| S | C1 | C2 | H2 | 0.0° | 0.3° |
| S | C1 | C8A | C4A | 180.0° | 180.0° |
| S | C1 | C8A | C8 | 0.0° | 0.4° |
| C1 | S | O1S | O2S | 119.8° | 123.2° |
| C1 | S | O1S | N3S | 119.7° | 113.8° |
| C1 | S | O2S | N3S | 119.6° | 113.8° |
| C1 | S | N3S | HN31 | 180.0° | 179.9° |
| C1 | S | N3S | HN32 | 54.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 180.0° | 179.5° |
| C3 | C4 | C4A | C8A | 0.0° | 0.0° |
| H3 | C3 | C4 | C4A | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C4A | C5 | C8A | 180.0° | 179.4° |
| C4 | C4A | C5 | C6 | 180.0° | 180.0° |
| C4 | C4A | C5 | N | 0.1° | 0.3° |
| C4 | C4A | C8A | C8 | 180.0° | 179.9° |
| H4 | C4 | C4A | C5 | 0.0° | 0.6° |
| H4 | C4 | C4A | C8A | 180.0° | 180.0° |
| C4A | C5 | C6 | N | 179.9° | 179.7° |
| C4A | C5 | C6 | C7 | 0.0° | 0.3° |
| C4A | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C4A | C8A | C8 | 0.0° | 0.6° |
| C4A | C5 | N | CM1 | 71.3° | 119.7° |
| C4A | C5 | N | CM2 | 69.8° | 126.5° |
| C8A | C4A | C5 | C6 | 0.0° | 0.6° |
| C8A | C4A | C5 | N | 180.0° | 179.7° |
| C4A | C8A | C8 | C7 | 0.0° | 0.4° |
| C4A | C8A | C8 | H8 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | N | CM1 | 108.7° | 60.0° |
| C6 | C5 | N | CM2 | 110.1° | 53.8° |
| N | C5 | C6 | C7 | 179.9° | 180.0° |
| N | C5 | C6 | H6 | 0.1° | 0.1° |
| C5 | N | CM1 | CM2 | 133.8° | 113.8° |
| C5 | N | CM1 | HM11 | 179.9° | 180.0° |
| C5 | N | CM1 | HM12 | 54.7° | 60.0° |
| C5 | N | CM1 | HM13 | 54.8° | 60.1° |
| C5 | N | CM2 | HM21 | 179.9° | 66.2° |
| C5 | N | CM2 | HM22 | 54.7° | 173.8° |
| C5 | N | CM2 | HM23 | 54.7° | 53.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C8A | 0.0° | 0.1° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| H6 | C6 | C7 | C8 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| N | CM1 | HM11 | HM12 | 125.4° | 120.1° |
| N | CM1 | HM11 | HM13 | 125.2° | 120.0° |
| N | CM1 | HM12 | HM13 | 117.9° | 120.1° |
| CM1 | N | CM2 | HM21 | 46.0° | 180.0° |
| CM1 | N | CM2 | HM22 | 79.2° | 60.0° |
| CM1 | N | CM2 | HM23 | 171.3° | 60.0° |
| CM2 | N | CM1 | HM11 | 46.1° | 66.2° |
| CM2 | N | CM1 | HM12 | 171.4° | 173.8° |
| CM2 | N | CM1 | HM13 | 79.1° | 53.7° |
| N | CM2 | HM21 | HM22 | 125.2° | 120.0° |
| N | CM2 | HM21 | HM23 | 125.3° | 120.0° |
| N | CM2 | HM22 | HM23 | 118.1° | 120.0° |
| HM11 | CM1 | HM12 | HM13 | 117.8° | 119.9° |
| HM21 | CM2 | HM22 | HM23 | 118.1° | 120.0° |
| O1S | S | O2S | N3S | 120.6° | 123.1° |
| O1S | S | N3S | HN31 | 60.5° | 67.3° |
| O1S | S | N3S | HN32 | 174.2° | 112.6° |
| O2S | S | N3S | HN31 | 60.5° | 67.4° |
| O2S | S | N3S | HN32 | 64.8° | 112.7° |
| S | N3S | HN31 | HN32 | 125.3° | 179.9° |
