SQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.48Å | |
| N1 | N | sing | 1.28Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.47Å | 1.47Å | |
| C2 | N2 | sing | 1.40Å | 1.38Å | |
| C11 | N3 | sing | 1.35Å | 1.39Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| N2 | C4 | sing | 1.35Å | 1.39Å | |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 121.0° | 125.2° |
| C | N | C1 | 127.9° | 125.1° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | N1 | C3 | 106.9° | 111.2° |
| N1 | N | C1 | 111.1° | 109.7° |
| N1 | C3 | C2 | 109.4° | 107.9° |
| N1 | C3 | H10 | 125.3° | 126.0° |
| N | C1 | C2 | 105.9° | 106.0° |
| N | C1 | C11 | 130.4° | 127.0° |
| C3 | C2 | C1 | 106.6° | 105.2° |
| C3 | C2 | N2 | 129.9° | 127.4° |
| C2 | C3 | H10 | 125.3° | 126.1° |
| C2 | C1 | C11 | 123.6° | 127.0° |
| C1 | C2 | N2 | 123.1° | 127.4° |
| C1 | C11 | N3 | 119.2° | 120.0° |
| C1 | C11 | O1 | 120.7° | 120.0° |
| C2 | N2 | C4 | 123.3° | 120.0° |
| C2 | N2 | H12 | 118.4° | 119.9° |
| N3 | C11 | O1 | 120.1° | 120.0° |
| C11 | N3 | H1 | 120.0° | 120.0° |
| C11 | N3 | H2 | 120.0° | 120.0° |
| O | C4 | N2 | 122.5° | 120.0° |
| O | C4 | C5 | 123.9° | 120.0° |
| N2 | C4 | C5 | 113.3° | 120.0° |
| C4 | N2 | H12 | 118.3° | 120.1° |
| C4 | C5 | C6 | 118.7° | 120.2° |
| C4 | C5 | C10 | 120.3° | 120.1° |
| C6 | C5 | C10 | 121.0° | 119.7° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C5 | C6 | H3 | 120.3° | 120.0° |
| C5 | C10 | C9 | 119.1° | 119.9° |
| C5 | C10 | H6 | 120.5° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.2° |
| C7 | C6 | H3 | 120.3° | 120.1° |
| C6 | C7 | H4 | 120.1° | 119.9° |
| C10 | C9 | C8 | 120.7° | 120.1° |
| C9 | C10 | H6 | 120.5° | 120.0° |
| C10 | C9 | H11 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.3° |
| C8 | C7 | H4 | 120.1° | 119.9° |
| C7 | C8 | H5 | 120.0° | 119.9° |
| C9 | C8 | H5 | 120.0° | 119.8° |
| C8 | C9 | H11 | 119.6° | 119.9° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C1 | 179.9° | 180.0° |
| C | N | N1 | C3 | 179.7° | 180.0° |
| C | N | C1 | C2 | 179.9° | 180.0° |
| C | N | C1 | C11 | 3.3° | 0.0° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | N1 | C3 | C2 | 0.5° | 0.0° |
| N1 | N | C1 | C2 | 0.3° | 0.0° |
| N1 | N | C1 | C11 | 176.6° | 180.0° |
| N1 | N | C | H7 | 0.0° | 95.3° |
| N1 | N | C | H8 | 120.0° | 144.7° |
| N1 | N | C | H9 | 120.0° | 24.7° |
| N | N1 | C3 | H10 | 179.5° | 179.9° |
| C3 | N1 | N | C1 | 0.2° | 0.0° |
| N1 | C3 | C2 | H10 | 180.0° | 179.9° |
| N1 | C3 | C2 | C1 | 0.7° | 0.0° |
| N1 | C3 | C2 | N2 | 172.1° | 180.0° |
| N | C1 | C2 | C3 | 0.6° | 0.0° |
| N | C1 | C2 | C11 | 177.1° | 180.0° |
| N | C1 | C2 | N2 | 172.8° | 180.0° |
| N | C1 | C11 | N3 | 31.3° | 85.8° |
| N | C1 | C11 | O1 | 150.7° | 94.2° |
| C1 | N | C | H7 | 179.8° | 84.7° |
| C1 | N | C | H8 | 59.8° | 35.3° |
| C1 | N | C | H9 | 60.2° | 155.3° |
| C3 | C2 | C1 | N2 | 173.4° | 180.0° |
| C3 | C2 | C1 | C11 | 176.5° | 180.0° |
| C3 | C2 | N2 | C4 | 12.5° | 0.0° |
| C3 | C2 | N2 | H12 | 167.5° | 180.0° |
| C2 | C1 | C11 | N3 | 145.1° | 94.2° |
| C2 | C1 | C11 | O1 | 33.0° | 85.8° |
| C1 | C2 | N2 | C4 | 175.7° | 180.0° |
| C1 | C2 | C3 | H10 | 179.3° | 179.9° |
| C1 | C2 | N2 | H12 | 4.3° | 0.0° |
| C11 | C1 | C2 | N2 | 10.1° | 0.0° |
| C1 | C11 | N3 | O1 | 178.1° | 180.0° |
| C1 | C11 | N3 | H1 | 178.1° | 5.0° |
| C1 | C11 | N3 | H2 | 1.9° | 175.0° |
| C2 | N2 | C4 | O | 8.0° | 0.1° |
| C2 | N2 | C4 | H12 | 180.0° | 180.0° |
| C2 | N2 | C4 | C5 | 177.4° | 180.0° |
| N2 | C2 | C3 | H10 | 7.9° | 0.1° |
| C11 | N3 | H1 | H2 | 180.0° | 180.0° |
| O1 | C11 | N3 | H1 | 0.0° | 175.0° |
| O1 | C11 | N3 | H2 | 180.0° | 5.0° |
| O | C4 | N2 | C5 | 174.6° | 179.9° |
| O | C4 | C5 | C6 | 12.8° | 0.0° |
| O | C4 | C5 | C10 | 169.1° | 179.7° |
| O | C4 | N2 | H12 | 172.0° | 180.0° |
| N2 | C4 | C5 | C6 | 172.7° | 180.0° |
| N2 | C4 | C5 | C10 | 5.4° | 0.3° |
| C4 | C5 | C6 | C10 | 178.1° | 179.7° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | C10 | C9 | 177.6° | 179.8° |
| C4 | C5 | C6 | H3 | 2.4° | 0.1° |
| C4 | C5 | C10 | H6 | 2.5° | 0.0° |
| C5 | C4 | N2 | H12 | 2.6° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.5° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C10 | H6 | 179.5° | 179.7° |
| C10 | C5 | C6 | C7 | 0.5° | 0.2° |
| C5 | C10 | C9 | H6 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.2° | 0.5° |
| C10 | C5 | C6 | H3 | 179.5° | 179.8° |
| C5 | C10 | C9 | H11 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H5 | 179.8° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.2° |
| C10 | C9 | C8 | H11 | 180.0° | 179.5° |
| C10 | C9 | C8 | H5 | 179.8° | 179.8° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H11 | 179.8° | 179.7° |
| C9 | C8 | C7 | H4 | 179.8° | 180.0° |
| C8 | C9 | C10 | H6 | 179.8° | 179.7° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.2° | 0.0° |
| H5 | C8 | C9 | H11 | 0.2° | 0.3° |
| H6 | C10 | C9 | H11 | 0.2° | 0.2° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
