ZSJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.76Å | |
| S | C7 | sing | 1.81Å | 1.79Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 111.1° | 109.4° |
| O | C | H1 | 109.0° | 109.5° |
| O | C | H2 | 109.1° | 109.5° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | N | 112.2° | 109.5° |
| C | C1 | H3 | 108.8° | 109.4° |
| C | C1 | H4 | 108.8° | 109.5° |
| C1 | C | H1 | 109.1° | 109.5° |
| C1 | C | H2 | 109.0° | 109.4° |
| C1 | N | C2 | 110.4° | 111.0° |
| N | C1 | H3 | 108.8° | 109.5° |
| N | C1 | H4 | 108.8° | 109.5° |
| C1 | N | H15 | 109.2° | 111.0° |
| N | C2 | C3 | 110.9° | 109.5° |
| N | C2 | H7 | 109.1° | 109.4° |
| N | C2 | H6 | 109.1° | 109.5° |
| C2 | N | H15 | 109.2° | 111.0° |
| C2 | C3 | C4 | 119.7° | 119.9° |
| C2 | C3 | C9 | 122.8° | 119.9° |
| C3 | C2 | H7 | 109.1° | 109.5° |
| C3 | C2 | H6 | 109.1° | 109.5° |
| C4 | C3 | C9 | 117.5° | 120.2° |
| C3 | C4 | C5 | 122.5° | 120.1° |
| C3 | C4 | H8 | 118.7° | 119.9° |
| C3 | C9 | C8 | 120.3° | 120.1° |
| C3 | C9 | H14 | 119.8° | 119.9° |
| C9 | C8 | C6 | 121.3° | 119.9° |
| C9 | C8 | H13 | 119.4° | 120.0° |
| C8 | C9 | H14 | 119.8° | 120.0° |
| C8 | C6 | C5 | 118.4° | 119.8° |
| C8 | C6 | S | 125.7° | 120.1° |
| C6 | C8 | H13 | 119.4° | 120.1° |
| C5 | C6 | S | 115.9° | 120.1° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C6 | C5 | H9 | 120.0° | 120.0° |
| C6 | S | C7 | 104.9° | 103.0° |
| S | C7 | H11 | 109.5° | 109.5° |
| S | C7 | H10 | 109.5° | 109.4° |
| S | C7 | H12 | 109.4° | 109.5° |
| C4 | C5 | H9 | 120.0° | 120.0° |
| C5 | C4 | H8 | 118.8° | 120.0° |
| H11 | C7 | H10 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H7 | C2 | H6 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H1 | 120.2° | 120.0° |
| O | C | C1 | H2 | 120.3° | 119.9° |
| O | C | C1 | N | 54.6° | 65.0° |
| O | C | C1 | H3 | 175.0° | 55.0° |
| O | C | C1 | H4 | 65.8° | 175.0° |
| O | C | H1 | H2 | 119.3° | 120.1° |
| C | C1 | N | H3 | 120.4° | 120.0° |
| C | C1 | N | H4 | 120.4° | 120.0° |
| C | C1 | N | C2 | 179.9° | 180.0° |
| C | C1 | H3 | H4 | 118.7° | 120.0° |
| C | C1 | N | H15 | 59.9° | 56.0° |
| C1 | C | H1 | H2 | 119.2° | 120.0° |
| C1 | C | O | H | 180.0° | 180.0° |
| C1 | N | C2 | H15 | 120.1° | 124.0° |
| C1 | N | C2 | C3 | 84.4° | 180.0° |
| N | C1 | H3 | H4 | 118.8° | 120.0° |
| C1 | N | C2 | H7 | 155.4° | 60.0° |
| C1 | N | C2 | H6 | 35.8° | 59.9° |
| N | C1 | C | H1 | 65.6° | 175.0° |
| N | C1 | C | H2 | 174.8° | 55.0° |
| N | C2 | C3 | H7 | 120.2° | 120.0° |
| N | C2 | C3 | H6 | 120.2° | 120.1° |
| N | C2 | C3 | C4 | 97.3° | 90.0° |
| N | C2 | C3 | C9 | 81.0° | 90.3° |
| C2 | N | C1 | H3 | 59.5° | 60.0° |
| C2 | N | C1 | H4 | 59.7° | 59.9° |
| N | C2 | H7 | H6 | 119.4° | 120.0° |
| C2 | C3 | C4 | C9 | 178.4° | 179.7° |
| C2 | C3 | C9 | C8 | 178.7° | 179.7° |
| C2 | C3 | C4 | C5 | 179.5° | 179.9° |
| C2 | C3 | C9 | H14 | 1.3° | 0.2° |
| C2 | C3 | C4 | H8 | 0.5° | 0.0° |
| C3 | C2 | H7 | H6 | 119.3° | 120.0° |
| C3 | C2 | N | H15 | 35.7° | 56.0° |
| C4 | C3 | C9 | C8 | 0.3° | 0.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.6° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C4 | C3 | C9 | H14 | 179.7° | 179.9° |
| C3 | C4 | C5 | H9 | 178.9° | 180.0° |
| C4 | C3 | C2 | H7 | 22.9° | 150.0° |
| C4 | C3 | C2 | H6 | 142.5° | 30.1° |
| C3 | C9 | C8 | H14 | 180.0° | 180.0° |
| C3 | C9 | C8 | C6 | 0.5° | 0.0° |
| C9 | C3 | C4 | C5 | 1.1° | 0.3° |
| C3 | C9 | C8 | H13 | 179.5° | 179.8° |
| C9 | C3 | C4 | H8 | 178.9° | 179.7° |
| C9 | C3 | C2 | H7 | 158.8° | 29.7° |
| C9 | C3 | C2 | H6 | 39.2° | 149.6° |
| C9 | C8 | C6 | H13 | 180.0° | 179.7° |
| C9 | C8 | C6 | C5 | 0.6° | 0.3° |
| C9 | C8 | C6 | S | 179.3° | 179.7° |
| C8 | C6 | C5 | S | 179.9° | 180.0° |
| C8 | C6 | S | C7 | 7.2° | 180.0° |
| C8 | C6 | C5 | C4 | 0.2° | 0.6° |
| C6 | C8 | C9 | H14 | 179.5° | 180.0° |
| C8 | C6 | C5 | H9 | 179.8° | 180.0° |
| C5 | C6 | S | C7 | 172.7° | 0.0° |
| C6 | C5 | C4 | H9 | 180.0° | 179.3° |
| C5 | C6 | C8 | H13 | 179.4° | 180.0° |
| C6 | C5 | C4 | H8 | 178.9° | 179.4° |
| S | C6 | C5 | C4 | 179.9° | 179.4° |
| C6 | S | C7 | H11 | 180.0° | 180.0° |
| C6 | S | C7 | H10 | 60.0° | 60.0° |
| C6 | S | C7 | H12 | 60.0° | 59.9° |
| S | C6 | C8 | H13 | 0.7° | 0.0° |
| S | C6 | C5 | H9 | 0.1° | 0.1° |
| S | C7 | H11 | H10 | 120.0° | 120.0° |
| S | C7 | H11 | H12 | 120.0° | 120.1° |
| S | C7 | H10 | H12 | 120.0° | 120.0° |
| H11 | C7 | H10 | H12 | 120.0° | 119.9° |
| H13 | C8 | C9 | H14 | 0.5° | 0.2° |
| H3 | C1 | N | H15 | 179.6° | 64.0° |
| H3 | C1 | C | H1 | 54.8° | 65.0° |
| H3 | C1 | C | H2 | 64.7° | 175.0° |
| H4 | C1 | N | H15 | 60.5° | 176.0° |
| H4 | C1 | C | H1 | 174.0° | 55.0° |
| H4 | C1 | C | H2 | 54.4° | 65.1° |
| H9 | C5 | C4 | H8 | 1.1° | 0.1° |
| H7 | C2 | N | H15 | 84.5° | 64.0° |
| H6 | C2 | N | H15 | 155.9° | 176.1° |
| H1 | C | O | H | 59.8° | 60.0° |
| H2 | C | O | H | 59.7° | 60.1° |
