I7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.58Å | |
| S1 | C1 | sing | 1.76Å | 1.76Å | |
| N3 | C6 | sing | 1.40Å | 1.39Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.79Å | |
| C4 | CL1 | sing | 1.74Å | 1.68Å | |
| N2 | S2 | sing | 1.66Å | 1.57Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 118.8° | 123.2° |
| O1 | S1 | N1 | 108.2° | 106.4° |
| O1 | S1 | C1 | 105.8° | 106.4° |
| O2 | S1 | N1 | 107.3° | 106.4° |
| O2 | S1 | C1 | 108.1° | 106.4° |
| N1 | S1 | C1 | 108.2° | 107.2° |
| S1 | N1 | HN11 | 109.5° | 120.0° |
| S1 | N1 | HN12 | 109.5° | 120.0° |
| S1 | C1 | C6 | 120.3° | 120.0° |
| S1 | C1 | C2 | 118.3° | 120.0° |
| N3 | C6 | C1 | 122.9° | 120.0° |
| N3 | C6 | C5 | 118.6° | 120.1° |
| C6 | N3 | HN31 | 109.5° | 120.0° |
| C6 | N3 | HN32 | 109.5° | 119.9° |
| C6 | C1 | C2 | 121.3° | 119.9° |
| C1 | C6 | C5 | 118.4° | 119.9° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C6 | C5 | C4 | 121.2° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.2° |
| C2 | C3 | S2 | 117.3° | 119.9° |
| C3 | C2 | H2 | 120.1° | 119.9° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | CL1 | 119.8° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.1° |
| C4 | C3 | S2 | 122.9° | 119.9° |
| C3 | C4 | CL1 | 120.6° | 120.0° |
| C3 | S2 | N2 | 109.2° | 107.2° |
| C3 | S2 | O4 | 105.4° | 106.4° |
| C3 | S2 | O3 | 108.1° | 106.4° |
| N2 | S2 | O4 | 107.4° | 106.4° |
| N2 | S2 | O3 | 107.8° | 106.5° |
| S2 | N2 | HN21 | 109.5° | 120.0° |
| S2 | N2 | HN22 | 109.5° | 120.0° |
| O4 | S2 | O3 | 118.7° | 123.1° |
| HN11 | N1 | HN12 | 109.4° | 120.0° |
| HN21 | N2 | HN22 | 109.5° | 120.0° |
| HN31 | N3 | HN32 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 123.0° | 122.9° |
| O1 | S1 | O2 | C1 | 120.5° | 123.0° |
| O1 | S1 | N1 | C1 | 114.2° | 113.5° |
| O1 | S1 | C1 | C6 | 43.4° | 178.5° |
| O1 | S1 | C1 | C2 | 135.9° | 1.5° |
| O1 | S1 | N1 | HN11 | 40.6° | 113.5° |
| O1 | S1 | N1 | HN12 | 79.4° | 66.4° |
| O2 | S1 | N1 | C1 | 116.5° | 113.6° |
| O2 | S1 | C1 | C6 | 171.7° | 48.5° |
| O2 | S1 | C1 | C2 | 7.6° | 131.4° |
| O2 | S1 | N1 | HN11 | 88.7° | 113.6° |
| O2 | S1 | N1 | HN12 | 151.3° | 66.5° |
| N1 | S1 | C1 | C6 | 72.3° | 65.0° |
| N1 | S1 | C1 | C2 | 108.4° | 115.0° |
| S1 | N1 | HN11 | HN12 | 120.0° | 179.9° |
| S1 | C1 | C6 | N3 | 0.5° | 0.0° |
| S1 | C1 | C6 | C2 | 179.3° | 179.9° |
| S1 | C1 | C6 | C5 | 179.5° | 180.0° |
| S1 | C1 | C2 | C3 | 179.4° | 179.9° |
| S1 | C1 | C2 | H2 | 0.7° | 0.3° |
| C1 | S1 | N1 | HN11 | 154.8° | 0.0° |
| C1 | S1 | N1 | HN12 | 34.8° | 179.9° |
| N3 | C6 | C1 | C5 | 180.0° | 180.0° |
| N3 | C6 | C1 | C2 | 179.8° | 180.0° |
| N3 | C6 | C5 | C4 | 179.7° | 180.0° |
| N3 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | N3 | HN31 | HN32 | 120.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | N3 | HN31 | 156.7° | 0.0° |
| C1 | C6 | N3 | HN32 | 36.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | S2 | 179.6° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | CL1 | 179.9° | 180.0° |
| C5 | C6 | N3 | HN31 | 23.3° | 180.0° |
| C5 | C6 | N3 | HN32 | 143.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | S2 | 179.5° | 179.7° |
| C2 | C3 | C4 | CL1 | 179.8° | 180.0° |
| C2 | C3 | S2 | N2 | 4.4° | 115.0° |
| C2 | C3 | S2 | O4 | 110.7° | 1.5° |
| C2 | C3 | S2 | O3 | 121.4° | 131.4° |
| C5 | C4 | C3 | CL1 | 179.7° | 180.0° |
| C5 | C4 | C3 | S2 | 179.7° | 179.7° |
| C4 | C3 | S2 | N2 | 176.0° | 65.3° |
| C4 | C3 | S2 | O4 | 68.9° | 178.9° |
| C4 | C3 | S2 | O3 | 59.0° | 48.3° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| S2 | C3 | C4 | CL1 | 0.6° | 0.3° |
| C3 | S2 | N2 | O4 | 113.9° | 113.5° |
| C3 | S2 | N2 | O3 | 117.2° | 113.6° |
| C3 | S2 | O4 | O3 | 121.2° | 122.9° |
| S2 | C3 | C2 | H2 | 0.4° | 0.0° |
| C3 | S2 | N2 | HN21 | 22.1° | 0.1° |
| C3 | S2 | N2 | HN22 | 97.9° | 180.0° |
| CL1 | C4 | C5 | H5 | 0.1° | 0.0° |
| N2 | S2 | O4 | O3 | 122.4° | 123.0° |
| S2 | N2 | HN21 | HN22 | 120.0° | 180.0° |
| O4 | S2 | N2 | HN21 | 91.8° | 113.6° |
| O4 | S2 | N2 | HN22 | 148.2° | 66.5° |
| O3 | S2 | N2 | HN21 | 139.2° | 113.5° |
| O3 | S2 | N2 | HN22 | 19.2° | 66.5° |
