SZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | O | doub | 1.22Å | 1.21Å | |
| C6 | N | sing | 1.35Å | 1.34Å | |
| N | C5 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | C1 | doub | 1.33Å | 1.39Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C | C3 | doub | 1.33Å | 1.33Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.64Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N1 | C9 | 116.3° | 122.1° |
| N1 | C10 | C11 | 123.8° | 120.9° |
| N1 | C10 | H7 | 118.1° | 119.6° |
| N1 | C9 | C8 | 124.1° | 120.9° |
| N1 | C9 | H6 | 117.9° | 119.6° |
| C10 | C11 | C7 | 119.0° | 119.0° |
| C11 | C10 | H7 | 118.1° | 119.5° |
| C10 | C11 | H8 | 120.5° | 120.5° |
| C9 | C8 | C7 | 118.7° | 119.0° |
| C9 | C8 | H5 | 120.7° | 120.5° |
| C8 | C9 | H6 | 117.9° | 119.5° |
| C11 | C7 | C8 | 117.8° | 118.1° |
| C11 | C7 | C6 | 117.1° | 121.0° |
| C7 | C11 | H8 | 120.5° | 120.5° |
| C8 | C7 | C6 | 123.1° | 120.9° |
| C7 | C8 | H5 | 120.6° | 120.5° |
| C7 | C6 | O | 119.4° | 120.0° |
| C7 | C6 | N | 117.9° | 119.9° |
| O | C6 | N | 122.0° | 120.0° |
| C6 | N | C5 | 121.8° | 120.0° |
| C6 | N | H9 | 119.1° | 120.0° |
| N | C5 | C4 | 112.1° | 109.5° |
| N | C5 | H3 | 108.8° | 109.5° |
| N | C5 | H4 | 108.8° | 109.5° |
| C5 | N | H9 | 119.1° | 120.0° |
| C5 | C4 | C2 | 130.2° | 109.5° |
| C5 | C4 | H1 | 104.1° | 109.5° |
| C5 | C4 | H2 | 104.1° | 109.5° |
| C4 | C5 | H3 | 108.8° | 109.5° |
| C4 | C5 | H4 | 108.8° | 109.4° |
| C4 | C2 | C1 | 127.9° | 125.2° |
| C4 | C2 | S | 124.3° | 125.2° |
| C2 | C4 | H1 | 104.1° | 109.4° |
| C2 | C4 | H2 | 104.1° | 109.5° |
| C1 | C2 | S | 107.2° | 109.6° |
| C2 | C1 | C | 114.2° | 114.9° |
| C2 | C1 | H10 | 122.9° | 122.5° |
| C2 | S | C3 | 93.2° | 91.0° |
| C1 | C | C3 | 111.7° | 114.9° |
| C | C1 | H10 | 122.9° | 122.6° |
| C1 | C | H12 | 124.2° | 122.5° |
| C | C3 | S | 113.7° | 109.6° |
| C | C3 | H11 | 123.2° | 125.2° |
| C3 | C | H12 | 124.1° | 122.5° |
| S | C3 | H11 | 123.2° | 125.2° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | C11 | H7 | 180.0° | 179.8° |
| C10 | N1 | C9 | C8 | 1.6° | 0.1° |
| N1 | C10 | C11 | C7 | 0.3° | 0.1° |
| C10 | N1 | C9 | H6 | 178.4° | 179.9° |
| N1 | C10 | C11 | H8 | 179.7° | 180.0° |
| C9 | N1 | C10 | C11 | 2.8° | 0.1° |
| N1 | C9 | C8 | H6 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 2.0° | 0.0° |
| N1 | C9 | C8 | H5 | 177.9° | 180.0° |
| C9 | N1 | C10 | H7 | 177.2° | 179.9° |
| C10 | C11 | C7 | H8 | 180.0° | 179.9° |
| C10 | C11 | C7 | C8 | 3.4° | 0.0° |
| C10 | C11 | C7 | C6 | 161.4° | 179.9° |
| C9 | C8 | C7 | C11 | 4.4° | 0.1° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 159.4° | 180.0° |
| C11 | C7 | C8 | C6 | 163.8° | 179.9° |
| C11 | C7 | C6 | O | 10.5° | 180.0° |
| C11 | C7 | C6 | N | 159.9° | 0.0° |
| C11 | C7 | C8 | H5 | 175.5° | 180.0° |
| C7 | C11 | C10 | H7 | 179.7° | 179.9° |
| C8 | C7 | C6 | O | 174.4° | 0.0° |
| C8 | C7 | C6 | N | 4.0° | 180.0° |
| C7 | C8 | C9 | H6 | 178.0° | 180.0° |
| C8 | C7 | C11 | H8 | 176.6° | 179.9° |
| C7 | C6 | O | N | 170.0° | 180.0° |
| C7 | C6 | N | C5 | 108.5° | 180.0° |
| C6 | C7 | C8 | H5 | 20.7° | 0.1° |
| C6 | C7 | C11 | H8 | 18.6° | 0.0° |
| C7 | C6 | N | H9 | 71.5° | 0.0° |
| O | C6 | N | C5 | 61.7° | 0.0° |
| O | C6 | N | H9 | 118.3° | 180.0° |
| C6 | N | C5 | H9 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 100.7° | 180.0° |
| C6 | N | C5 | H3 | 19.7° | 60.0° |
| C6 | N | C5 | H4 | 139.0° | 60.0° |
| N | C5 | C4 | H3 | 120.4° | 120.0° |
| N | C5 | C4 | H4 | 120.4° | 120.0° |
| N | C5 | C4 | C2 | 117.0° | 180.0° |
| N | C5 | C4 | H1 | 120.3° | 60.0° |
| N | C5 | C4 | H2 | 5.7° | 60.0° |
| N | C5 | H3 | H4 | 118.8° | 120.0° |
| C5 | C4 | C2 | H1 | 122.7° | 120.0° |
| C5 | C4 | C2 | H2 | 122.7° | 120.0° |
| C5 | C4 | C2 | C1 | 125.6° | 90.0° |
| C5 | C4 | C2 | S | 64.1° | 90.3° |
| C5 | C4 | H1 | H2 | 110.7° | 120.0° |
| C4 | C5 | H3 | H4 | 118.8° | 120.0° |
| C4 | C5 | N | H9 | 79.3° | 0.0° |
| C4 | C2 | C1 | S | 171.6° | 179.8° |
| C4 | C2 | C1 | C | 170.5° | 180.0° |
| C4 | C2 | S | C3 | 170.9° | 180.0° |
| C2 | C4 | H1 | H2 | 110.8° | 120.0° |
| C2 | C4 | C5 | H3 | 3.4° | 60.0° |
| C2 | C4 | C5 | H4 | 122.6° | 60.0° |
| C4 | C2 | C1 | H10 | 9.5° | 0.0° |
| C2 | C1 | C | H10 | 180.0° | 180.0° |
| C2 | C1 | C | C3 | 0.5° | 0.1° |
| C1 | C2 | S | C3 | 1.1° | 0.2° |
| C1 | C2 | C4 | H1 | 111.7° | 30.0° |
| C1 | C2 | C4 | H2 | 3.0° | 150.0° |
| C2 | C1 | C | H12 | 179.5° | 180.0° |
| S | C2 | C1 | C | 1.0° | 0.3° |
| C2 | S | C3 | C | 0.9° | 0.2° |
| S | C2 | C4 | H1 | 58.6° | 149.7° |
| S | C2 | C4 | H2 | 173.2° | 29.7° |
| S | C2 | C1 | H10 | 179.0° | 179.8° |
| C2 | S | C3 | H11 | 179.1° | 180.0° |
| C1 | C | C3 | H12 | 180.0° | 179.8° |
| C1 | C | C3 | S | 0.4° | 0.1° |
| C1 | C | C3 | H11 | 179.5° | 179.9° |
| C | C3 | S | H11 | 180.0° | 179.9° |
| C3 | C | C1 | H10 | 179.5° | 179.9° |
| S | C3 | C | H12 | 179.6° | 179.8° |
| H1 | C4 | C5 | H3 | 119.3° | 60.0° |
| H1 | C4 | C5 | H4 | 0.1° | 180.0° |
| H2 | C4 | C5 | H3 | 126.1° | 180.0° |
| H2 | C4 | C5 | H4 | 114.7° | 60.0° |
| H3 | C5 | N | H9 | 160.3° | 120.0° |
| H4 | C5 | N | H9 | 41.0° | 120.0° |
| H5 | C8 | C9 | H6 | 2.1° | 0.1° |
| H7 | C10 | C11 | H8 | 0.3° | 0.2° |
| H10 | C1 | C | H12 | 0.5° | 0.0° |
| H11 | C3 | C | H12 | 0.4° | 0.1° |
