ZLT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | sing | 1.43Å | 1.42Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C9 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C5 | sing | 1.35Å | 1.38Å | |
| C5 | N | sing | 1.35Å | 1.42Å | |
| C5 | S | doub | 1.71Å | 1.66Å | |
| N | C4 | sing | 1.35Å | 1.42Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | C2 | sing | 1.47Å | 1.48Å | |
| O | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.44Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O2 | C8 | 113.1° | 114.0° |
| O2 | C7 | C6 | 112.1° | 109.2° |
| O2 | C7 | H3 | 108.8° | 109.6° |
| O2 | C7 | H4 | 108.8° | 109.6° |
| O2 | C8 | C9 | 111.7° | 109.3° |
| O2 | C8 | H5 | 108.9° | 109.6° |
| O2 | C8 | H6 | 108.9° | 109.4° |
| C7 | C6 | N1 | 110.5° | 108.4° |
| C7 | C6 | H1 | 109.2° | 109.7° |
| C7 | C6 | H2 | 109.2° | 109.7° |
| C6 | C7 | H3 | 108.8° | 109.5° |
| C6 | C7 | H4 | 108.8° | 109.5° |
| C8 | C9 | N1 | 113.4° | 108.4° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C8 | C9 | H11 | 108.5° | 109.7° |
| C8 | C9 | H12 | 108.5° | 109.7° |
| C6 | N1 | C9 | 115.8° | 118.0° |
| C6 | N1 | C5 | 125.3° | 121.0° |
| N1 | C6 | H1 | 109.2° | 109.7° |
| N1 | C6 | H2 | 109.2° | 109.7° |
| C9 | N1 | C5 | 118.9° | 121.0° |
| N1 | C9 | H11 | 108.5° | 109.6° |
| N1 | C9 | H12 | 108.5° | 109.8° |
| N1 | C5 | N | 122.4° | 120.0° |
| N1 | C5 | S | 122.7° | 120.0° |
| N | C5 | S | 115.0° | 120.0° |
| C5 | N | C4 | 125.0° | 120.0° |
| C5 | N | H7 | 117.5° | 120.0° |
| N | C4 | O1 | 122.9° | 120.0° |
| N | C4 | C2 | 116.6° | 120.0° |
| C4 | N | H7 | 117.5° | 120.0° |
| O1 | C4 | C2 | 120.4° | 120.0° |
| C4 | C2 | O | 118.6° | 126.0° |
| C4 | C2 | C1 | 130.9° | 126.0° |
| C2 | O | C3 | 106.5° | 109.4° |
| O | C2 | C1 | 110.5° | 108.0° |
| O | C3 | C | 110.8° | 108.8° |
| O | C3 | H10 | 124.6° | 125.6° |
| C2 | C1 | C | 106.0° | 106.7° |
| C2 | C1 | H9 | 127.0° | 126.7° |
| C3 | C | C1 | 106.2° | 107.1° |
| C3 | C | H8 | 126.9° | 126.5° |
| C | C3 | H10 | 124.6° | 125.5° |
| C1 | C | H8 | 126.9° | 126.4° |
| C | C1 | H9 | 127.0° | 126.6° |
| H1 | C6 | H2 | 109.5° | 109.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | H3 | 120.4° | 120.0° |
| O2 | C7 | C6 | H4 | 120.4° | 120.0° |
| C7 | O2 | C8 | C9 | 57.6° | 62.9° |
| O2 | C7 | C6 | N1 | 52.1° | 52.3° |
| O2 | C7 | C6 | H1 | 172.2° | 67.4° |
| O2 | C7 | C6 | H2 | 68.1° | 172.0° |
| O2 | C7 | H3 | H4 | 118.8° | 120.2° |
| C7 | O2 | C8 | H5 | 178.0° | 57.1° |
| C7 | O2 | C8 | H6 | 62.7° | 177.2° |
| C8 | O2 | C7 | C6 | 61.5° | 62.8° |
| O2 | C8 | C9 | H5 | 120.4° | 120.1° |
| O2 | C8 | C9 | H6 | 120.3° | 119.8° |
| O2 | C8 | C9 | N1 | 46.0° | 52.4° |
| C8 | O2 | C7 | H3 | 58.9° | 177.3° |
| C8 | O2 | C7 | H4 | 178.1° | 57.1° |
| O2 | C8 | H5 | H6 | 119.0° | 120.0° |
| O2 | C8 | C9 | H11 | 74.6° | 172.0° |
| O2 | C8 | C9 | H12 | 166.6° | 67.4° |
| C7 | C6 | N1 | H1 | 120.2° | 119.7° |
| C7 | C6 | N1 | H2 | 120.2° | 119.8° |
| C7 | C6 | N1 | C9 | 42.4° | 50.2° |
| C7 | C6 | N1 | C5 | 139.1° | 129.4° |
| C7 | C6 | H1 | H2 | 119.5° | 120.6° |
| C6 | C7 | H3 | H4 | 118.8° | 120.1° |
| C8 | C9 | N1 | C6 | 40.4° | 50.3° |
| C8 | C9 | N1 | H11 | 120.6° | 119.7° |
| C8 | C9 | N1 | H12 | 120.6° | 119.8° |
| C8 | C9 | N1 | C5 | 141.0° | 129.4° |
| C9 | C8 | H5 | H6 | 119.0° | 120.1° |
| C8 | C9 | H11 | H12 | 118.2° | 120.6° |
| C6 | N1 | C9 | C5 | 178.6° | 179.7° |
| C6 | N1 | C5 | N | 9.1° | 5.0° |
| C6 | N1 | C5 | S | 171.5° | 175.0° |
| N1 | C6 | H1 | H2 | 119.5° | 120.5° |
| N1 | C6 | C7 | H3 | 68.3° | 172.2° |
| N1 | C6 | C7 | H4 | 172.5° | 67.7° |
| C6 | N1 | C9 | H11 | 80.2° | 169.9° |
| C6 | N1 | C9 | H12 | 161.0° | 69.5° |
| C9 | N1 | C5 | N | 169.3° | 174.7° |
| C9 | N1 | C5 | S | 10.1° | 5.3° |
| C9 | N1 | C6 | H1 | 162.6° | 69.5° |
| C9 | N1 | C6 | H2 | 77.8° | 170.0° |
| N1 | C9 | C8 | H5 | 166.3° | 67.6° |
| N1 | C9 | C8 | H6 | 74.3° | 172.3° |
| N1 | C9 | H11 | H12 | 118.2° | 120.6° |
| N1 | C5 | N | S | 179.5° | 180.0° |
| N1 | C5 | N | C4 | 179.0° | 174.7° |
| C5 | N1 | C6 | H1 | 19.0° | 110.9° |
| C5 | N1 | C6 | H2 | 100.7° | 9.6° |
| N1 | C5 | N | H7 | 1.0° | 5.3° |
| C5 | N1 | C9 | H11 | 98.4° | 9.7° |
| C5 | N1 | C9 | H12 | 20.4° | 110.8° |
| C5 | N | C4 | H7 | 180.0° | 180.0° |
| C5 | N | C4 | O1 | 90.4° | 0.0° |
| C5 | N | C4 | C2 | 89.2° | 180.0° |
| S | C5 | N | C4 | 0.5° | 5.3° |
| S | C5 | N | H7 | 179.5° | 174.7° |
| N | C4 | O1 | C2 | 179.6° | 180.0° |
| N | C4 | C2 | O | 17.9° | 0.1° |
| N | C4 | C2 | C1 | 162.5° | 180.0° |
| O1 | C4 | C2 | O | 161.7° | 180.0° |
| O1 | C4 | C2 | C1 | 17.9° | 0.0° |
| O1 | C4 | N | H7 | 89.6° | 180.0° |
| C4 | C2 | O | C1 | 179.7° | 180.0° |
| C4 | C2 | O | C3 | 179.5° | 179.7° |
| C4 | C2 | C1 | C | 179.5° | 180.0° |
| C2 | C4 | N | H7 | 90.8° | 0.0° |
| C4 | C2 | C1 | H9 | 0.5° | 0.0° |
| C2 | O | C3 | C | 0.1° | 0.4° |
| O | C2 | C1 | C | 0.1° | 0.0° |
| O | C2 | C1 | H9 | 179.9° | 180.0° |
| C2 | O | C3 | H10 | 179.9° | 180.0° |
| C3 | O | C2 | C1 | 0.1° | 0.2° |
| O | C3 | C | H10 | 180.0° | 179.6° |
| O | C3 | C | C1 | 0.0° | 0.4° |
| O | C3 | C | H8 | 180.0° | 179.9° |
| C2 | C1 | C | C3 | 0.1° | 0.2° |
| C2 | C1 | C | H9 | 180.0° | 180.0° |
| C2 | C1 | C | H8 | 179.9° | 180.0° |
| C3 | C | C1 | H8 | 180.0° | 179.7° |
| C3 | C | C1 | H9 | 179.9° | 179.7° |
| C1 | C | C3 | H10 | 180.0° | 180.0° |
| H1 | C6 | C7 | H3 | 51.9° | 52.5° |
| H1 | C6 | C7 | H4 | 67.3° | 172.6° |
| H2 | C6 | C7 | H3 | 171.6° | 68.0° |
| H2 | C6 | C7 | H4 | 52.3° | 52.1° |
| H5 | C8 | C9 | H11 | 45.7° | 52.0° |
| H5 | C8 | C9 | H12 | 73.1° | 172.5° |
| H6 | C8 | C9 | H11 | 165.1° | 68.1° |
| H6 | C8 | C9 | H12 | 46.3° | 52.4° |
| H8 | C | C1 | H9 | 0.1° | 0.0° |
| H8 | C | C3 | H10 | 0.0° | 0.3° |
