STB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.69Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | doub | 1.22Å | 1.18Å | |
| C7 | N | sing | 1.35Å | 1.47Å | |
| N | C1' | sing | 1.47Å | 1.48Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C1' | C2' | sing | 1.53Å | 1.54Å | |
| C1' | H1'1 | sing | 1.09Å | 1.12Å | |
| C1' | H1'2 | sing | 1.09Å | 1.11Å | |
| C2' | C3' | sing | 1.53Å | 1.54Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C3' | C4' | sing | 1.53Å | 1.54Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| C4' | N5' | sing | 1.47Å | 1.49Å | |
| C4' | H4'1 | sing | 1.09Å | 1.11Å | |
| C4' | H4'2 | sing | 1.09Å | 1.11Å | |
| N5' | C6' | sing | 1.47Å | 1.46Å | |
| N5' | HN5 | sing | 1.01Å | 1.02Å | |
| C6' | S7' | sing | 1.81Å | 1.72Å | |
| C6' | H6'1 | sing | 1.09Å | 1.11Å | |
| C6' | H6'2 | sing | 1.09Å | 1.12Å | |
| S7' | HS7 | sing | 1.34Å | 0.95Å | |
| S | O1S | doub | 1.42Å | 1.39Å | |
| S | O2S | doub | 1.42Å | 1.55Å | |
| S | N3S | sing | 1.66Å | 1.48Å | |
| 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 | C6 | 119.9° | 119.7° |
| C2 | C1 | C7 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C6 | C1 | C7 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.2° | 119.9° |
| C1 | C6 | H6 | 119.8° | 120.1° |
| C1 | C7 | O7 | 126.3° | 120.0° |
| C1 | C7 | N | 118.1° | 120.0° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| C3 | C4 | C5 | 119.0° | 120.3° |
| C3 | C4 | S | 120.9° | 119.9° |
| C5 | C4 | S | 120.1° | 119.9° |
| C4 | C5 | C6 | 120.5° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C4 | S | O1S | 114.6° | 105.8° |
| C4 | S | O2S | 101.4° | 105.8° |
| C4 | S | N3S | 104.9° | 107.4° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| O7 | C7 | N | 115.6° | 120.0° |
| C7 | N | C1' | 118.3° | 120.0° |
| C7 | N | HN | 120.3° | 120.0° |
| C1' | N | HN | 121.4° | 120.0° |
| N | C1' | C2' | 111.1° | 109.4° |
| N | C1' | H1'1 | 111.6° | 109.5° |
| N | C1' | H1'2 | 111.6° | 109.5° |
| C2' | C1' | H1'1 | 111.6° | 109.5° |
| C2' | C1' | H1'2 | 111.6° | 109.4° |
| C1' | C2' | C3' | 111.5° | 109.4° |
| C1' | C2' | H2'1 | 111.5° | 109.4° |
| C1' | C2' | H2'2 | 111.4° | 109.5° |
| H1'1 | C1' | H1'2 | 98.8° | 109.5° |
| C3' | C2' | H2'1 | 111.5° | 109.5° |
| C3' | C2' | H2'2 | 111.5° | 109.5° |
| C2' | C3' | C4' | 111.8° | 109.5° |
| C2' | C3' | H3'1 | 111.3° | 109.5° |
| C2' | C3' | H3'2 | 111.3° | 109.5° |
| H2'1 | C2' | H2'2 | 98.9° | 109.5° |
| C4' | C3' | H3'1 | 111.4° | 109.5° |
| C4' | C3' | H3'2 | 111.3° | 109.4° |
| C3' | C4' | N5' | 110.9° | 109.5° |
| C3' | C4' | H4'1 | 111.7° | 109.5° |
| C3' | C4' | H4'2 | 111.7° | 109.4° |
| H3'1 | C3' | H3'2 | 99.0° | 109.5° |
| N5' | C4' | H4'1 | 111.7° | 109.5° |
| N5' | C4' | H4'2 | 111.7° | 109.5° |
| C4' | N5' | C6' | 105.3° | 106.7° |
| C4' | N5' | HN5 | 113.7° | 106.7° |
| H4'1 | C4' | H4'2 | 98.8° | 109.5° |
| C6' | N5' | HN5 | 113.8° | 106.7° |
| N5' | C6' | S7' | 125.3° | 109.5° |
| N5' | C6' | H6'1 | 106.6° | 109.5° |
| N5' | C6' | H6'2 | 106.6° | 109.5° |
| S7' | C6' | H6'1 | 106.7° | 109.4° |
| S7' | C6' | H6'2 | 106.7° | 109.4° |
| C6' | S7' | HS7 | 125.2° | 100.0° |
| H6'1 | C6' | H6'2 | 103.0° | 109.5° |
| O1S | S | O2S | 114.4° | 125.3° |
| O1S | S | N3S | 106.7° | 105.7° |
| O2S | S | N3S | 114.6° | 105.8° |
| S | N3S | HN31 | 105.0° | 120.1° |
| S | N3S | HN32 | 113.9° | 120.0° |
| HN31 | N3S | HN32 | 113.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 176.2° | 179.9° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.3° |
| C2 | C1 | C6 | H6 | 179.3° | 180.0° |
| C2 | C1 | C7 | O7 | 8.2° | 0.0° |
| C2 | C1 | C7 | N | 171.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H2 | 179.2° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | H6 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C1 | C7 | O7 | 175.6° | 179.9° |
| C6 | C1 | C7 | N | 5.2° | 0.0° |
| C7 | C1 | C2 | C3 | 175.4° | 179.9° |
| C7 | C1 | C2 | H2 | 4.6° | 0.1° |
| C7 | C1 | C6 | C5 | 175.6° | 179.8° |
| C7 | C1 | C6 | H6 | 4.5° | 0.1° |
| C1 | C7 | O7 | N | 179.2° | 180.0° |
| C1 | C7 | N | C1' | 179.8° | 180.0° |
| C1 | C7 | N | HN | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.2° |
| C2 | C3 | C4 | S | 176.1° | 179.9° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | S | 176.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.5° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | S | O1S | 97.3° | 22.6° |
| C3 | C4 | S | O2S | 26.3° | 157.4° |
| C3 | C4 | S | N3S | 145.9° | 90.0° |
| H3 | C3 | C4 | C5 | 179.3° | 179.8° |
| H3 | C3 | C4 | S | 3.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | S | O1S | 79.4° | 157.1° |
| C5 | C4 | S | O2S | 156.9° | 22.3° |
| C5 | C4 | S | N3S | 37.3° | 90.3° |
| S | C4 | C5 | C6 | 176.0° | 179.8° |
| S | C4 | C5 | H5 | 4.0° | 0.3° |
| C4 | S | O1S | O2S | 116.4° | 123.2° |
| C4 | S | O1S | N3S | 115.7° | 113.8° |
| C4 | S | O2S | N3S | 112.4° | 113.8° |
| C4 | S | N3S | HN31 | 180.0° | 180.0° |
| C4 | S | N3S | HN32 | 54.7° | 0.3° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
| O7 | C7 | N | C1' | 0.9° | 0.0° |
| O7 | C7 | N | HN | 179.1° | 180.0° |
| C7 | N | C1' | HN | 179.9° | 180.0° |
| C7 | N | C1' | C2' | 108.4° | 180.0° |
| C7 | N | C1' | H1'1 | 126.4° | 60.0° |
| C7 | N | C1' | H1'2 | 16.9° | 60.0° |
| N | C1' | C2' | H1'1 | 125.2° | 120.0° |
| N | C1' | C2' | H1'2 | 125.3° | 120.0° |
| N | C1' | H1'1 | H1'2 | 117.5° | 120.0° |
| N | C1' | C2' | C3' | 152.3° | 180.0° |
| N | C1' | C2' | H2'1 | 27.0° | 60.0° |
| N | C1' | C2' | H2'2 | 82.5° | 60.0° |
| HN | N | C1' | C2' | 71.6° | 0.0° |
| HN | N | C1' | H1'1 | 53.6° | 120.0° |
| HN | N | C1' | H1'2 | 163.0° | 120.0° |
| C2' | C1' | H1'1 | H1'2 | 117.5° | 120.0° |
| C1' | C2' | C3' | H2'1 | 125.3° | 119.9° |
| C1' | C2' | C3' | H2'2 | 125.2° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 117.3° | 120.0° |
| C1' | C2' | C3' | C4' | 166.8° | 180.0° |
| C1' | C2' | C3' | H3'1 | 67.9° | 60.0° |
| C1' | C2' | C3' | H3'2 | 41.6° | 60.0° |
| H1'1 | C1' | C2' | C3' | 82.5° | 60.0° |
| H1'1 | C1' | C2' | H2'1 | 152.2° | 179.9° |
| H1'1 | C1' | C2' | H2'2 | 42.8° | 60.1° |
| H1'2 | C1' | C2' | C3' | 27.0° | 60.0° |
| H1'2 | C1' | C2' | H2'1 | 98.3° | 60.0° |
| H1'2 | C1' | C2' | H2'2 | 152.2° | 180.0° |
| C3' | C2' | H2'1 | H2'2 | 117.4° | 120.1° |
| C2' | C3' | C4' | H3'1 | 125.2° | 120.0° |
| C2' | C3' | C4' | H3'2 | 125.3° | 120.0° |
| C2' | C3' | H3'1 | H3'2 | 117.2° | 120.1° |
| C2' | C3' | C4' | N5' | 111.4° | 180.0° |
| C2' | C3' | C4' | H4'1 | 123.4° | 60.0° |
| C2' | C3' | C4' | H4'2 | 13.9° | 60.0° |
| H2'1 | C2' | C3' | C4' | 41.6° | 60.1° |
| H2'1 | C2' | C3' | H3'1 | 166.9° | 179.9° |
| H2'1 | C2' | C3' | H3'2 | 83.7° | 59.9° |
| H2'2 | C2' | C3' | C4' | 68.0° | 60.0° |
| H2'2 | C2' | C3' | H3'1 | 57.3° | 60.0° |
| H2'2 | C2' | C3' | H3'2 | 166.8° | 180.0° |
| C4' | C3' | H3'1 | H3'2 | 117.2° | 119.9° |
| C3' | C4' | N5' | H4'1 | 125.2° | 120.0° |
| C3' | C4' | N5' | H4'2 | 125.2° | 120.0° |
| C3' | C4' | H4'1 | H4'2 | 117.6° | 119.9° |
| C3' | C4' | N5' | C6' | 116.3° | 180.0° |
| C3' | C4' | N5' | HN5 | 118.4° | 66.2° |
| H3'1 | C3' | C4' | N5' | 13.9° | 60.0° |
| H3'1 | C3' | C4' | H4'1 | 111.4° | 180.0° |
| H3'1 | C3' | C4' | H4'2 | 139.1° | 60.1° |
| H3'2 | C3' | C4' | N5' | 123.4° | 60.0° |
| H3'2 | C3' | C4' | H4'1 | 1.9° | 60.0° |
| H3'2 | C3' | C4' | H4'2 | 111.4° | 180.0° |
| N5' | C4' | H4'1 | H4'2 | 117.6° | 120.1° |
| C4' | N5' | C6' | HN5 | 125.3° | 113.8° |
| C4' | N5' | C6' | S7' | 155.9° | 90.0° |
| C4' | N5' | C6' | H6'1 | 78.9° | 150.0° |
| C4' | N5' | C6' | H6'2 | 30.6° | 30.0° |
| H4'1 | C4' | N5' | C6' | 118.5° | 60.0° |
| H4'1 | C4' | N5' | HN5 | 6.9° | 173.8° |
| H4'2 | C4' | N5' | C6' | 8.9° | 60.0° |
| H4'2 | C4' | N5' | HN5 | 116.4° | 53.8° |
| N5' | C6' | S7' | H6'1 | 125.2° | 120.1° |
| N5' | C6' | S7' | H6'2 | 125.2° | 120.0° |
| N5' | C6' | H6'1 | H6'2 | 112.0° | 120.0° |
| N5' | C6' | S7' | HS7 | 180.0° | 180.0° |
| HN5 | N5' | C6' | S7' | 78.9° | 23.8° |
| HN5 | N5' | C6' | H6'1 | 46.4° | 96.2° |
| HN5 | N5' | C6' | H6'2 | 155.9° | 143.7° |
| S7' | C6' | H6'1 | H6'2 | 112.1° | 119.9° |
| H6'1 | C6' | S7' | HS7 | 54.8° | 60.0° |
| H6'2 | C6' | S7' | HS7 | 54.8° | 60.0° |
| O1S | S | O2S | N3S | 123.7° | 123.1° |
| O1S | S | N3S | HN31 | 58.0° | 67.3° |
| O1S | S | N3S | HN32 | 67.3° | 112.4° |
| O2S | S | N3S | HN31 | 69.7° | 67.4° |
| O2S | S | N3S | HN32 | 165.0° | 112.9° |
| S | N3S | HN31 | HN32 | 125.3° | 179.7° |
