NIM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | N2 | sing | 1.22Å | 1.23Å | |
| N2 | O3 | doub | 1.22Å | 1.23Å | |
| N2 | C5 | sing | 1.48Å | 1.42Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | N1 | sing | 1.40Å | 1.35Å | |
| C2 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C1 | sing | 1.81Å | 1.66Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| C1 | H13A | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O5 | sing | 1.36Å | 1.37Å | |
| O5 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | N2 | O3 | 116.4° | 120.0° |
| O4 | N2 | C5 | 121.0° | 120.0° |
| O3 | N2 | C5 | 122.6° | 120.0° |
| N2 | C5 | C4 | 124.6° | 119.9° |
| N2 | C5 | C6 | 117.4° | 119.9° |
| C4 | C5 | C6 | 117.9° | 120.2° |
| C5 | C4 | C3 | 121.0° | 120.2° |
| C5 | C4 | H4 | 119.5° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C3 | C4 | H4 | 119.5° | 119.9° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C3 | C2 | N1 | 127.4° | 120.1° |
| C3 | C2 | C7 | 119.3° | 119.9° |
| N1 | C2 | C7 | 112.0° | 120.0° |
| C2 | N1 | S1 | 118.5° | 120.0° |
| C2 | N1 | HN1 | 109.0° | 120.0° |
| C2 | C7 | C6 | 121.0° | 119.8° |
| C2 | C7 | O5 | 117.0° | 120.1° |
| S1 | N1 | HN1 | 108.9° | 120.0° |
| N1 | S1 | O1 | 112.9° | 102.8° |
| N1 | S1 | O2 | 106.9° | 102.8° |
| N1 | S1 | C1 | 105.4° | 103.2° |
| O1 | S1 | O2 | 111.1° | 122.1° |
| O1 | S1 | C1 | 111.5° | 111.6° |
| O2 | S1 | C1 | 108.7° | 111.6° |
| S1 | C1 | H11A | 105.4° | 109.5° |
| S1 | C1 | H12A | 113.8° | 109.5° |
| S1 | C1 | H13A | 113.8° | 109.5° |
| H11A | C1 | H12A | 113.7° | 109.4° |
| H11A | C1 | H13A | 113.7° | 109.5° |
| H12A | C1 | H13A | 96.8° | 109.5° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C6 | C7 | O5 | 122.0° | 120.1° |
| C7 | O5 | C8 | 123.5° | 106.8° |
| O5 | C8 | C13 | 120.2° | 120.1° |
| O5 | C8 | C9 | 118.2° | 120.1° |
| C13 | C8 | C9 | 121.6° | 119.9° |
| C8 | C13 | C12 | 118.7° | 120.0° |
| C8 | C13 | H13 | 120.3° | 120.1° |
| C8 | C9 | C10 | 120.1° | 119.9° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C12 | C13 | H13 | 121.0° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C10 | C11 | H11 | 119.4° | 119.9° |
| C11 | C10 | C9 | 119.2° | 120.1° |
| C11 | C10 | H10 | 120.7° | 120.0° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C9 | H9 | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | N2 | O3 | C5 | 179.0° | 180.0° |
| O4 | N2 | C5 | C4 | 175.5° | 0.0° |
| O4 | N2 | C5 | C6 | 3.8° | 180.0° |
| O3 | N2 | C5 | C4 | 3.4° | 180.0° |
| O3 | N2 | C5 | C6 | 177.3° | 0.0° |
| N2 | C5 | C4 | C6 | 179.3° | 180.0° |
| N2 | C5 | C4 | C3 | 179.4° | 180.0° |
| N2 | C5 | C4 | H4 | 0.6° | 0.0° |
| N2 | C5 | C6 | C7 | 179.7° | 179.7° |
| N2 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | H3 | 177.6° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.3° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | C2 | 1.9° | 0.6° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | O5 | 179.1° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N1 | 170.1° | 180.0° |
| C4 | C3 | C2 | C7 | 4.7° | 0.3° |
| H4 | C4 | C3 | C2 | 177.6° | 180.0° |
| H4 | C4 | C3 | H3 | 2.4° | 0.0° |
| C3 | C2 | N1 | C7 | 166.3° | 179.7° |
| C3 | C2 | N1 | S1 | 44.5° | 33.2° |
| C3 | C2 | N1 | HN1 | 80.7° | 146.7° |
| C3 | C2 | C7 | C6 | 4.5° | 0.6° |
| C3 | C2 | C7 | O5 | 176.5° | 180.0° |
| H3 | C3 | C2 | N1 | 9.9° | 0.0° |
| H3 | C3 | C2 | C7 | 175.3° | 179.8° |
| C2 | N1 | S1 | HN1 | 125.2° | 179.9° |
| C2 | N1 | S1 | O1 | 75.5° | 176.0° |
| C2 | N1 | S1 | O2 | 162.0° | 56.4° |
| C2 | N1 | S1 | C1 | 46.4° | 59.8° |
| N1 | C2 | C7 | C6 | 172.0° | 179.7° |
| N1 | C2 | C7 | O5 | 9.0° | 0.3° |
| C7 | C2 | N1 | S1 | 121.8° | 147.1° |
| C7 | C2 | N1 | HN1 | 112.9° | 33.0° |
| C2 | C7 | C6 | O5 | 179.0° | 179.4° |
| C2 | C7 | C6 | H6 | 178.1° | 179.7° |
| C2 | C7 | O5 | C8 | 152.3° | 175.3° |
| N1 | S1 | O1 | O2 | 120.1° | 114.2° |
| N1 | S1 | O1 | C1 | 118.5° | 109.9° |
| N1 | S1 | O2 | C1 | 113.4° | 110.0° |
| N1 | S1 | C1 | H11A | 180.0° | 60.0° |
| N1 | S1 | C1 | H12A | 54.8° | 59.9° |
| N1 | S1 | C1 | H13A | 54.8° | 179.9° |
| HN1 | N1 | S1 | O1 | 49.7° | 4.1° |
| HN1 | N1 | S1 | O2 | 72.7° | 123.5° |
| HN1 | N1 | S1 | C1 | 171.7° | 120.3° |
| O1 | S1 | O2 | C1 | 123.0° | 135.8° |
| O1 | S1 | C1 | H11A | 57.1° | 169.7° |
| O1 | S1 | C1 | H12A | 68.1° | 49.7° |
| O1 | S1 | C1 | H13A | 177.6° | 70.3° |
| O2 | S1 | C1 | H11A | 65.7° | 49.7° |
| O2 | S1 | C1 | H12A | 169.1° | 169.7° |
| O2 | S1 | C1 | H13A | 59.6° | 70.3° |
| S1 | C1 | H11A | H12A | 125.2° | 120.0° |
| S1 | C1 | H11A | H13A | 125.3° | 120.0° |
| S1 | C1 | H12A | H13A | 119.7° | 120.0° |
| H11A | C1 | H12A | H13A | 119.6° | 120.0° |
| C6 | C7 | O5 | C8 | 26.7° | 5.3° |
| H6 | C6 | C7 | O5 | 0.9° | 0.3° |
| C7 | O5 | C8 | C13 | 56.6° | 79.0° |
| C7 | O5 | C8 | C9 | 123.9° | 101.2° |
| O5 | C8 | C13 | C9 | 179.4° | 179.7° |
| O5 | C8 | C13 | C12 | 180.0° | 180.0° |
| O5 | C8 | C13 | H13 | 0.0° | 0.0° |
| O5 | C8 | C9 | C10 | 179.6° | 179.7° |
| O5 | C8 | C9 | H9 | 0.4° | 0.2° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.0° |
| C8 | C13 | C12 | H12 | 179.8° | 180.0° |
| C13 | C8 | C9 | C10 | 0.9° | 0.6° |
| C13 | C8 | C9 | H9 | 179.1° | 179.9° |
| C9 | C8 | C13 | C12 | 0.6° | 0.3° |
| C9 | C8 | C13 | H13 | 179.5° | 179.7° |
| C8 | C9 | C10 | C11 | 0.5° | 0.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | H10 | 179.5° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H11 | 179.3° | 179.9° |
| H13 | C13 | C12 | C11 | 179.8° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| H12 | C12 | C11 | C10 | 179.4° | 180.0° |
| H12 | C12 | C11 | H11 | 0.7° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 179.5° | 179.9° |
| H11 | C11 | C10 | C9 | 179.7° | 179.8° |
| H11 | C11 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.5° | 0.2° |
