Z79
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| N2 | O5 | sing | 1.42Å | 1.39Å | |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | S1 | sing | 1.66Å | 1.59Å | |
| S1 | O1 | doub | 1.42Å | 1.46Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C3 | sing | 1.76Å | 1.61Å | |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.37Å | |
| C4 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C8 | N2 | 123.1° | 120.0° |
| O4 | C8 | C7 | 120.1° | 120.1° |
| N2 | C8 | C7 | 116.9° | 119.9° |
| C8 | N2 | O5 | 119.4° | 119.9° |
| C8 | N2 | HN2 | 120.3° | 120.0° |
| C8 | C7 | N1 | 110.7° | 109.4° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C8 | C7 | H7A | 109.1° | 109.5° |
| O5 | N2 | HN2 | 120.3° | 120.0° |
| N2 | O5 | HO5 | 109.5° | 114.0° |
| C7 | N1 | S1 | 119.6° | 120.0° |
| N1 | C7 | H7 | 109.1° | 109.4° |
| N1 | C7 | H7A | 109.1° | 109.5° |
| C7 | N1 | HN1 | 106.2° | 120.0° |
| N1 | S1 | O1 | 106.4° | 106.4° |
| N1 | S1 | O2 | 111.0° | 106.4° |
| N1 | S1 | C3 | 116.4° | 107.2° |
| S1 | N1 | HN1 | 106.2° | 120.0° |
| O1 | S1 | O2 | 108.9° | 123.1° |
| O1 | S1 | C3 | 107.5° | 106.4° |
| O2 | S1 | C3 | 106.4° | 106.4° |
| S1 | C3 | C6 | 119.2° | 119.9° |
| S1 | C3 | C1 | 121.7° | 120.0° |
| C6 | C3 | C1 | 118.9° | 120.1° |
| C3 | C6 | C5 | 120.9° | 120.0° |
| C3 | C6 | H6 | 119.5° | 120.0° |
| C3 | C1 | C2 | 120.3° | 120.1° |
| C3 | C1 | H1 | 119.9° | 119.9° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | O3 | 118.6° | 120.1° |
| C5 | C4 | C2 | 119.8° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| O3 | C4 | C2 | 121.5° | 120.1° |
| C4 | O3 | C9 | 121.8° | 117.0° |
| C4 | C2 | C1 | 120.2° | 119.9° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| O3 | C9 | H9 | 109.5° | 109.5° |
| O3 | C9 | H9A | 109.5° | 109.5° |
| O3 | C9 | H9B | 109.5° | 109.5° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C8 | N2 | C7 | 179.9° | 179.8° |
| O4 | C8 | N2 | O5 | 3.4° | 0.0° |
| O4 | C8 | C7 | N1 | 54.4° | 0.0° |
| O4 | C8 | N2 | HN2 | 176.6° | 179.9° |
| O4 | C8 | C7 | H7 | 174.4° | 119.9° |
| O4 | C8 | C7 | H7A | 65.6° | 120.0° |
| C8 | N2 | O5 | HN2 | 180.0° | 180.0° |
| N2 | C8 | C7 | N1 | 125.7° | 179.8° |
| C8 | N2 | O5 | HO5 | 1.6° | 180.0° |
| N2 | C8 | C7 | H7 | 5.7° | 60.3° |
| N2 | C8 | C7 | H7A | 114.3° | 59.8° |
| C7 | C8 | N2 | O5 | 176.7° | 179.7° |
| C8 | C7 | N1 | H7 | 120.0° | 120.0° |
| C8 | C7 | N1 | H7A | 120.0° | 120.0° |
| C8 | C7 | N1 | S1 | 81.1° | 165.0° |
| C7 | C8 | N2 | HN2 | 3.3° | 0.3° |
| C8 | C7 | H7 | H7A | 119.5° | 120.1° |
| C8 | C7 | N1 | HN1 | 158.9° | 15.0° |
| C7 | N1 | S1 | HN1 | 120.0° | 180.0° |
| C7 | N1 | S1 | O1 | 31.0° | 178.5° |
| C7 | N1 | S1 | O2 | 149.3° | 48.6° |
| C7 | N1 | S1 | C3 | 88.8° | 65.0° |
| N1 | C7 | H7 | H7A | 119.5° | 120.0° |
| N1 | S1 | O1 | O2 | 119.7° | 122.9° |
| N1 | S1 | O1 | C3 | 125.4° | 114.1° |
| N1 | S1 | O2 | C3 | 127.6° | 114.1° |
| N1 | S1 | C3 | C6 | 98.9° | 90.0° |
| N1 | S1 | C3 | C1 | 85.3° | 90.2° |
| S1 | N1 | C7 | H7 | 38.9° | 45.0° |
| S1 | N1 | C7 | H7A | 158.9° | 75.0° |
| O1 | S1 | O2 | C3 | 115.6° | 123.0° |
| O1 | S1 | C3 | C6 | 20.3° | 23.5° |
| O1 | S1 | C3 | C1 | 155.5° | 156.2° |
| O1 | S1 | N1 | HN1 | 89.0° | 1.4° |
| O2 | S1 | C3 | C6 | 136.8° | 156.4° |
| O2 | S1 | C3 | C1 | 39.0° | 23.3° |
| O2 | S1 | N1 | HN1 | 29.3° | 131.5° |
| S1 | C3 | C6 | C1 | 175.9° | 179.7° |
| S1 | C3 | C6 | C5 | 176.8° | 180.0° |
| S1 | C3 | C1 | C2 | 176.8° | 179.7° |
| C3 | S1 | N1 | HN1 | 151.2° | 115.0° |
| S1 | C3 | C6 | H6 | 3.2° | 0.0° |
| S1 | C3 | C1 | H1 | 3.2° | 0.1° |
| C3 | C6 | C5 | H6 | 180.0° | 180.0° |
| C3 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C3 | C1 | C2 | 1.0° | 0.5° |
| C3 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C3 | C1 | H1 | 179.1° | 179.7° |
| C1 | C3 | C6 | C5 | 0.9° | 0.3° |
| C3 | C1 | C2 | C4 | 0.1° | 0.5° |
| C3 | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C3 | C6 | H6 | 179.1° | 179.7° |
| C3 | C1 | C2 | H2 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | O3 | 179.8° | 180.0° |
| C6 | C5 | C4 | C2 | 0.8° | 0.0° |
| C5 | C4 | O3 | C2 | 178.9° | 179.9° |
| C5 | C4 | O3 | C9 | 165.6° | 180.0° |
| C5 | C4 | C2 | C1 | 0.8° | 0.2° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C2 | H2 | 179.2° | 180.0° |
| O3 | C4 | C2 | C1 | 179.7° | 179.7° |
| O3 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | O3 | C9 | H9 | 180.0° | 180.0° |
| C4 | O3 | C9 | H9A | 60.0° | 60.0° |
| C4 | O3 | C9 | H9B | 60.0° | 59.9° |
| O3 | C4 | C2 | H2 | 0.3° | 0.1° |
| C2 | C4 | O3 | C9 | 13.4° | 0.1° |
| C4 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C2 | C1 | H1 | 179.9° | 179.7° |
| O3 | C9 | H9 | H9A | 120.0° | 120.0° |
| O3 | C9 | H9 | H9B | 120.0° | 120.0° |
| O3 | C9 | H9A | H9B | 120.0° | 120.0° |
| HN2 | N2 | O5 | HO5 | 178.5° | 0.0° |
| H7 | C7 | N1 | HN1 | 81.1° | 135.0° |
| H7A | C7 | N1 | HN1 | 38.9° | 105.0° |
| H6 | C6 | C5 | H5 | 0.0° | 0.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.1° |
