SZL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N4 | sing | 1.35Å | 1.30Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.35Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| N4 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N5 | C2 | sing | 1.37Å | 1.34Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| N6 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N7 | sing | 1.32Å | 1.39Å | Aromatic |
| N7 | C3 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | O8 | sing | 1.36Å | 1.34Å | |
| O8 | C11 | sing | 1.43Å | 1.39Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | C2 | 106.5° | 107.1° |
| N4 | C1 | C3 | 133.6° | 134.7° |
| C1 | N4 | C9 | 110.1° | 109.4° |
| C2 | C1 | C3 | 119.8° | 118.1° |
| C1 | C2 | N5 | 109.2° | 106.0° |
| C1 | C2 | N6 | 119.1° | 119.1° |
| C1 | C3 | N7 | 120.9° | 118.5° |
| C1 | C3 | O8 | 116.4° | 120.7° |
| N4 | C9 | N5 | 108.7° | 110.0° |
| N4 | C9 | H9 | 125.6° | 125.0° |
| C9 | N5 | C2 | 105.5° | 107.4° |
| N5 | C9 | H9 | 125.7° | 125.0° |
| C9 | N5 | H5 | 127.3° | 126.3° |
| N5 | C2 | N6 | 131.7° | 134.9° |
| C2 | N5 | H5 | 127.2° | 126.3° |
| C2 | N6 | C10 | 122.1° | 120.6° |
| N6 | C10 | N7 | 117.2° | 122.5° |
| N6 | C10 | H10 | 121.5° | 118.8° |
| C10 | N7 | C3 | 120.6° | 121.2° |
| N7 | C10 | H10 | 121.4° | 118.8° |
| N7 | C3 | O8 | 122.5° | 120.7° |
| C3 | O8 | C11 | 115.7° | 117.0° |
| O8 | C11 | H111 | 109.5° | 109.5° |
| O8 | C11 | H112 | 109.5° | 109.5° |
| O8 | C11 | H113 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | C2 | C3 | 176.3° | 179.8° |
| C1 | N4 | C9 | N5 | 1.9° | 0.0° |
| N4 | C1 | C2 | N5 | 1.8° | 0.0° |
| N4 | C1 | C2 | N6 | 177.8° | 180.0° |
| N4 | C1 | C3 | N7 | 179.7° | 179.9° |
| N4 | C1 | C3 | O8 | 4.4° | 0.0° |
| C1 | N4 | C9 | H9 | 178.1° | 179.9° |
| C2 | C1 | N4 | C9 | 2.3° | 0.0° |
| C1 | C2 | N5 | C9 | 0.7° | 0.0° |
| C1 | C2 | N5 | N6 | 179.6° | 180.0° |
| C1 | C2 | N6 | C10 | 0.8° | 0.0° |
| C2 | C1 | C3 | N7 | 4.6° | 0.4° |
| C2 | C1 | C3 | O8 | 179.5° | 179.7° |
| C1 | C2 | N5 | H5 | 179.3° | 180.0° |
| C3 | C1 | N4 | C9 | 177.9° | 179.7° |
| C3 | C1 | C2 | N5 | 178.1° | 179.8° |
| C3 | C1 | C2 | N6 | 1.5° | 0.2° |
| C1 | C3 | N7 | C10 | 5.4° | 0.4° |
| C1 | C3 | N7 | O8 | 175.6° | 179.9° |
| C1 | C3 | O8 | C11 | 177.3° | 180.0° |
| N4 | C9 | N5 | H9 | 180.0° | 179.9° |
| N4 | C9 | N5 | C2 | 0.7° | 0.0° |
| N4 | C9 | N5 | H5 | 179.3° | 180.0° |
| C9 | N5 | C2 | H5 | 180.0° | 180.0° |
| C9 | N5 | C2 | N6 | 178.9° | 180.0° |
| N5 | C2 | N6 | C10 | 179.6° | 180.0° |
| C2 | N5 | C9 | H9 | 179.3° | 179.9° |
| C2 | N6 | C10 | N7 | 0.1° | 0.1° |
| N6 | C2 | N5 | H5 | 1.2° | 0.0° |
| C2 | N6 | C10 | H10 | 179.9° | 179.9° |
| N6 | C10 | N7 | H10 | 180.0° | 179.9° |
| N6 | C10 | N7 | C3 | 3.0° | 0.2° |
| C10 | N7 | C3 | O8 | 179.0° | 179.7° |
| N7 | C3 | O8 | C11 | 1.5° | 0.1° |
| C3 | N7 | C10 | H10 | 177.0° | 179.7° |
| C3 | O8 | C11 | H111 | 180.0° | 180.0° |
| C3 | O8 | C11 | H112 | 60.0° | 60.0° |
| C3 | O8 | C11 | H113 | 60.0° | 60.0° |
| O8 | C11 | H111 | H112 | 120.0° | 120.0° |
| O8 | C11 | H111 | H113 | 120.0° | 120.0° |
| O8 | C11 | H112 | H113 | 120.0° | 120.0° |
| H9 | C9 | N5 | H5 | 0.7° | 0.1° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
