ZSM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.31Å | |
| N1 | C | doub | 1.30Å | 1.31Å | |
| C | S | sing | 1.76Å | 1.73Å | |
| S | C1 | sing | 1.81Å | 1.82Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C7 | sing | 1.76Å | 1.74Å | |
| N2 | C7 | sing | 1.38Å | 1.31Å | |
| C7 | N3 | doub | 1.30Å | 1.30Å | |
| C8 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 122.1° | 120.0° |
| N | C | S | 115.8° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| N1 | C | S | 122.0° | 120.0° |
| C | N1 | H | 112.0° | 120.0° |
| C | S | C1 | 105.3° | 100.0° |
| S | C1 | C2 | 106.9° | 109.5° |
| S | C1 | H7 | 110.1° | 109.5° |
| S | C1 | H6 | 110.1° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C9 | 120.6° | 120.0° |
| C2 | C1 | H7 | 110.1° | 109.5° |
| C2 | C1 | H6 | 110.1° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C9 | 118.2° | 120.0° |
| C2 | C3 | H8 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H9 | 119.6° | 120.0° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | C8 | 118.1° | 120.0° |
| C5 | C4 | H9 | 119.6° | 120.0° |
| C5 | C6 | S1 | 112.0° | 109.4° |
| C6 | C5 | C8 | 120.9° | 120.0° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C5 | C6 | H11 | 108.8° | 109.4° |
| C6 | S1 | C7 | 100.9° | 100.0° |
| S1 | C6 | H10 | 108.8° | 109.5° |
| S1 | C6 | H11 | 108.8° | 109.5° |
| S1 | C7 | N2 | 118.9° | 120.0° |
| S1 | C7 | N3 | 119.7° | 120.0° |
| N2 | C7 | N3 | 121.4° | 120.0° |
| C7 | N2 | H12 | 120.0° | 120.0° |
| C7 | N2 | H13 | 120.0° | 120.0° |
| C7 | N3 | H2 | 112.0° | 120.0° |
| C5 | C8 | C9 | 121.0° | 120.0° |
| C5 | C8 | H14 | 119.5° | 120.0° |
| C8 | C9 | C2 | 120.9° | 120.0° |
| C9 | C8 | H14 | 119.5° | 120.0° |
| C8 | C9 | H15 | 119.5° | 120.0° |
| C2 | C9 | H15 | 119.5° | 120.0° |
| H12 | N2 | H13 | 120.0° | 120.0° |
| H7 | C1 | H6 | 109.4° | 109.4° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H5 | N | H4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | S | 177.9° | 180.0° |
| N | C | S | C1 | 179.5° | 180.0° |
| N | C | N1 | H | 177.9° | 179.9° |
| C | N | H5 | H4 | 180.0° | 180.0° |
| N1 | C | S | C1 | 2.5° | 0.0° |
| N1 | C | N | H5 | 178.0° | 0.0° |
| N1 | C | N | H4 | 2.0° | 180.0° |
| C | S | C1 | C2 | 179.3° | 180.0° |
| S | C | N1 | H | 0.0° | 0.0° |
| C | S | C1 | H7 | 59.7° | 60.0° |
| C | S | C1 | H6 | 61.0° | 60.0° |
| S | C | N | H5 | 0.0° | 180.0° |
| S | C | N | H4 | 180.0° | 0.0° |
| S | C1 | C2 | H7 | 119.6° | 120.0° |
| S | C1 | C2 | H6 | 119.6° | 120.0° |
| S | C1 | C2 | C3 | 97.0° | 90.0° |
| S | C1 | C2 | C9 | 83.2° | 89.2° |
| S | C1 | H7 | H6 | 121.2° | 120.0° |
| C1 | C2 | C3 | C9 | 179.8° | 179.2° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C9 | C8 | 179.6° | 179.7° |
| C1 | C2 | C9 | H15 | 0.5° | 0.2° |
| C2 | C1 | H7 | H6 | 121.2° | 120.0° |
| C1 | C2 | C3 | H8 | 0.5° | 0.5° |
| C2 | C3 | C4 | H8 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C2 | C9 | C8 | 0.2° | 0.5° |
| C3 | C2 | C9 | H15 | 179.7° | 179.4° |
| C3 | C2 | C1 | H7 | 22.6° | 150.0° |
| C3 | C2 | C1 | H6 | 143.4° | 30.0° |
| C2 | C3 | C4 | H9 | 179.4° | 179.5° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 178.4° | 179.9° |
| C3 | C4 | C5 | C8 | 0.9° | 0.0° |
| C4 | C3 | C2 | C9 | 0.3° | 0.8° |
| C4 | C5 | C6 | C8 | 179.3° | 179.9° |
| C4 | C5 | C6 | S1 | 67.7° | 90.0° |
| C4 | C5 | C8 | C9 | 0.9° | 0.3° |
| C4 | C5 | C8 | H14 | 179.1° | 180.0° |
| C4 | C5 | C6 | H10 | 171.9° | 30.0° |
| C4 | C5 | C6 | H11 | 52.6° | 150.0° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C5 | C6 | S1 | H10 | 120.4° | 120.0° |
| C5 | C6 | S1 | H11 | 120.4° | 120.0° |
| C5 | C6 | S1 | C7 | 81.9° | 180.0° |
| C6 | C5 | C8 | C9 | 178.5° | 179.7° |
| C6 | C5 | C8 | H14 | 1.5° | 0.0° |
| C5 | C6 | H10 | H11 | 118.8° | 120.0° |
| C6 | C5 | C4 | H9 | 1.5° | 0.0° |
| C6 | S1 | C7 | N2 | 19.6° | 180.0° |
| C6 | S1 | C7 | N3 | 160.4° | 0.1° |
| S1 | C6 | C5 | C8 | 112.9° | 90.0° |
| S1 | C6 | H10 | H11 | 118.8° | 120.0° |
| S1 | C7 | N2 | N3 | 179.9° | 179.9° |
| S1 | C7 | N2 | H12 | 179.9° | 180.0° |
| S1 | C7 | N2 | H13 | 0.1° | 0.0° |
| C7 | S1 | C6 | H10 | 38.4° | 60.0° |
| C7 | S1 | C6 | H11 | 157.7° | 60.0° |
| S1 | C7 | N3 | H2 | 179.9° | 180.0° |
| C7 | N2 | H12 | H13 | 180.0° | 179.9° |
| N2 | C7 | N3 | H2 | 0.0° | 0.1° |
| N3 | C7 | N2 | H12 | 0.0° | 0.1° |
| N3 | C7 | N2 | H13 | 180.0° | 180.0° |
| C5 | C8 | C9 | H14 | 180.0° | 179.7° |
| C5 | C8 | C9 | C2 | 0.5° | 0.1° |
| C5 | C8 | C9 | H15 | 179.4° | 180.0° |
| C8 | C5 | C6 | H10 | 7.4° | 150.0° |
| C8 | C5 | C6 | H11 | 126.7° | 30.0° |
| C8 | C5 | C4 | H9 | 179.1° | 179.9° |
| C8 | C9 | C2 | H15 | 180.0° | 179.9° |
| C2 | C9 | C8 | H14 | 179.4° | 179.8° |
| C9 | C2 | C1 | H7 | 157.2° | 30.8° |
| C9 | C2 | C1 | H6 | 36.4° | 150.8° |
| C9 | C2 | C3 | H8 | 179.7° | 179.7° |
| H14 | C8 | C9 | H15 | 0.6° | 0.3° |
| H9 | C4 | C3 | H8 | 0.6° | 0.0° |
