ZMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| N2 | N1 | sing | 1.28Å | 1.36Å | Aromatic |
| N3 | N | sing | 1.41Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.49Å | |
| N | C3 | sing | 1.35Å | 1.44Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.39Å | 1.40Å | |
| N4 | C4 | sing | 1.35Å | 1.43Å | |
| O | C4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| S | C8 | sing | 1.71Å | 1.69Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | N1 | 113.9° | 110.3° |
| N2 | N3 | N | 107.4° | 106.7° |
| N2 | N1 | C3 | 105.6° | 110.6° |
| N3 | N | C2 | 123.9° | 127.4° |
| N3 | N | C3 | 106.5° | 105.3° |
| N1 | C3 | N | 106.7° | 107.1° |
| N1 | C3 | N4 | 128.9° | 126.5° |
| C2 | N | C3 | 129.6° | 127.4° |
| N | C2 | C1 | 112.2° | 109.4° |
| N | C2 | H9 | 108.8° | 109.5° |
| N | C2 | H10 | 108.8° | 109.5° |
| N | C3 | N4 | 124.5° | 126.4° |
| C2 | C1 | C | 110.4° | 109.4° |
| C2 | C1 | H7 | 109.2° | 109.5° |
| C2 | C1 | H8 | 109.2° | 109.5° |
| C1 | C2 | H9 | 108.8° | 109.5° |
| C1 | C2 | H10 | 108.8° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C | C1 | H7 | 109.2° | 109.5° |
| C | C1 | H8 | 109.2° | 109.5° |
| C3 | N4 | C4 | 123.7° | 120.0° |
| C3 | N4 | H11 | 118.2° | 120.0° |
| N4 | C4 | O | 122.2° | 120.0° |
| N4 | C4 | C5 | 112.2° | 120.0° |
| C4 | N4 | H11 | 118.1° | 120.0° |
| O | C4 | C5 | 125.7° | 120.0° |
| C4 | C5 | S | 122.3° | 125.4° |
| C4 | C5 | C6 | 126.0° | 125.4° |
| S | C5 | C6 | 111.7° | 109.1° |
| C5 | S | C8 | 92.2° | 91.6° |
| C5 | C6 | C7 | 111.8° | 113.2° |
| C5 | C6 | H1 | 124.1° | 123.4° |
| S | C8 | C7 | 112.9° | 110.9° |
| S | C8 | H3 | 123.6° | 124.5° |
| C6 | C7 | C8 | 111.5° | 115.1° |
| C7 | C6 | H1 | 124.1° | 123.4° |
| C6 | C7 | H2 | 124.3° | 122.4° |
| C8 | C7 | H2 | 124.3° | 122.5° |
| C7 | C8 | H3 | 123.6° | 124.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.4° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | N1 | C3 | 0.1° | 0.0° |
| N2 | N3 | N | C2 | 179.1° | 180.0° |
| N2 | N3 | N | C3 | 0.2° | 0.0° |
| N1 | N2 | N3 | N | 0.0° | 0.0° |
| N2 | N1 | C3 | N | 0.2° | 0.1° |
| N2 | N1 | C3 | N4 | 179.1° | 180.0° |
| N3 | N | C3 | N1 | 0.2° | 0.1° |
| N3 | N | C2 | C3 | 179.1° | 180.0° |
| N3 | N | C2 | C1 | 50.6° | 90.0° |
| N3 | N | C3 | N4 | 179.1° | 180.0° |
| N3 | N | C2 | H9 | 69.8° | 150.0° |
| N3 | N | C2 | H10 | 171.0° | 30.0° |
| N1 | C3 | N | C2 | 179.0° | 179.9° |
| N1 | C3 | N | N4 | 179.4° | 179.9° |
| N1 | C3 | N4 | C4 | 3.1° | 0.1° |
| N1 | C3 | N4 | H11 | 176.9° | 179.9° |
| N | C2 | C1 | H9 | 120.4° | 120.0° |
| N | C2 | C1 | H10 | 120.4° | 119.9° |
| N | C2 | C1 | C | 165.8° | 180.0° |
| C2 | N | C3 | N4 | 1.6° | 0.0° |
| N | C2 | C1 | H7 | 45.6° | 60.0° |
| N | C2 | C1 | H8 | 74.1° | 60.0° |
| N | C2 | H9 | H10 | 118.8° | 120.0° |
| C3 | N | C2 | C1 | 130.2° | 90.0° |
| N | C3 | N4 | C4 | 176.1° | 180.0° |
| C3 | N | C2 | H9 | 109.3° | 30.0° |
| C3 | N | C2 | H10 | 9.9° | 150.0° |
| N | C3 | N4 | H11 | 3.9° | 0.0° |
| C2 | C1 | C | H7 | 120.1° | 120.0° |
| C2 | C1 | C | H8 | 120.1° | 120.1° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C2 | C1 | C | H5 | 60.0° | 59.9° |
| C2 | C1 | C | H6 | 60.0° | 60.1° |
| C2 | C1 | H7 | H8 | 119.5° | 120.1° |
| C1 | C2 | H9 | H10 | 118.8° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 119.9° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | H7 | H8 | 119.6° | 120.0° |
| C | C1 | C2 | H9 | 73.9° | 60.0° |
| C | C1 | C2 | H10 | 45.4° | 60.1° |
| C3 | N4 | C4 | H11 | 180.0° | 180.0° |
| C3 | N4 | C4 | O | 0.4° | 0.0° |
| C3 | N4 | C4 | C5 | 179.9° | 180.0° |
| N4 | C4 | O | C5 | 179.8° | 180.0° |
| N4 | C4 | C5 | S | 117.9° | 0.0° |
| N4 | C4 | C5 | C6 | 61.6° | 179.7° |
| O | C4 | C5 | S | 61.9° | 180.0° |
| O | C4 | C5 | C6 | 118.7° | 0.2° |
| O | C4 | N4 | H11 | 179.6° | 180.0° |
| C4 | C5 | S | C6 | 179.5° | 179.8° |
| C4 | C5 | S | C8 | 179.4° | 179.9° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H1 | 0.7° | 0.0° |
| C5 | C4 | N4 | H11 | 0.2° | 0.1° |
| S | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | S | C8 | C7 | 0.1° | 0.3° |
| S | C5 | C6 | H1 | 179.8° | 179.8° |
| C5 | S | C8 | H3 | 179.9° | 179.9° |
| C6 | C5 | S | C8 | 0.1° | 0.3° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H2 | 179.9° | 180.0° |
| S | C8 | C7 | C6 | 0.0° | 0.3° |
| S | C8 | C7 | H3 | 180.0° | 179.8° |
| S | C8 | C7 | H2 | 180.0° | 179.8° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| H1 | C6 | C7 | H2 | 0.1° | 0.1° |
| H2 | C7 | C8 | H3 | 0.0° | 0.0° |
| H4 | C | H5 | H6 | 119.9° | 120.0° |
| H4 | C | C1 | H7 | 59.9° | 60.0° |
| H4 | C | C1 | H8 | 59.9° | 59.9° |
| H5 | C | C1 | H7 | 179.9° | 60.0° |
| H5 | C | C1 | H8 | 60.1° | 180.0° |
| H6 | C | C1 | H7 | 60.1° | 180.0° |
| H6 | C | C1 | H8 | 179.9° | 60.0° |
| H7 | C1 | C2 | H9 | 166.0° | 59.9° |
| H7 | C1 | C2 | H10 | 74.8° | 180.0° |
| H8 | C1 | C2 | H9 | 46.3° | 180.0° |
| H8 | C1 | C2 | H10 | 165.5° | 59.9° |
