1SQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.42Å | 1.36Å | |
| N1 | HN11 | sing | 1.00Å | 1.00Å | |
| N1 | HN12 | sing | 1.00Å | 1.00Å | |
| C2 | N3 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN11 | 109.5° | 118.7° |
| C2 | N1 | HN12 | 109.5° | 118.7° |
| N1 | C2 | N3 | 117.5° | 116.4° |
| N1 | C2 | C11 | 119.9° | 119.2° |
| HN11 | N1 | HN12 | 109.5° | 122.2° |
| N3 | C2 | C11 | 122.5° | 124.4° |
| C2 | N3 | C4 | 117.6° | 116.4° |
| C2 | C11 | C6 | 118.5° | 117.5° |
| C2 | C11 | C10 | 122.4° | 122.7° |
| N3 | C4 | C5 | 123.6° | 124.2° |
| N3 | C4 | H4 | 118.2° | 115.1° |
| C5 | C4 | H4 | 118.2° | 120.6° |
| C4 | C5 | C6 | 119.7° | 118.4° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.1° | 121.6° |
| C5 | C6 | C11 | 117.9° | 119.0° |
| C5 | C6 | C7 | 122.6° | 121.9° |
| C11 | C6 | C7 | 119.5° | 119.1° |
| C6 | C11 | C10 | 119.1° | 119.8° |
| C6 | C7 | C8 | 120.3° | 120.6° |
| C6 | C7 | H7 | 119.8° | 120.6° |
| C8 | C7 | H7 | 119.9° | 118.8° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C10 | C9 | H9 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.7° | 120.3° |
| C9 | C10 | H10 | 119.7° | 118.0° |
| C11 | C10 | H10 | 119.6° | 121.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.0° | 173.5° |
| N1 | C2 | N3 | C11 | 177.0° | 179.9° |
| N1 | C2 | N3 | C4 | 179.4° | 180.0° |
| N1 | C2 | C11 | C6 | 179.9° | 180.0° |
| N1 | C2 | C11 | C10 | 1.6° | 0.0° |
| HN11 | N1 | C2 | N3 | 97.5° | 64.9° |
| HN11 | N1 | C2 | C11 | 79.6° | 115.1° |
| HN12 | N1 | C2 | N3 | 22.5° | 121.3° |
| HN12 | N1 | C2 | C11 | 160.4° | 58.6° |
| C2 | N3 | C4 | C5 | 2.2° | 0.1° |
| C2 | N3 | C4 | H4 | 177.8° | 180.0° |
| N3 | C2 | C11 | C6 | 2.9° | 0.0° |
| N3 | C2 | C11 | C10 | 178.5° | 180.0° |
| C11 | C2 | N3 | C4 | 3.6° | 0.1° |
| C2 | C11 | C6 | C5 | 0.8° | 0.0° |
| C2 | C11 | C6 | C10 | 178.6° | 180.0° |
| C2 | C11 | C6 | C7 | 179.2° | 180.0° |
| C2 | C11 | C10 | C9 | 178.9° | 180.0° |
| C2 | C11 | C10 | H10 | 1.0° | 0.1° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C11 | 0.6° | 0.0° |
| C4 | C5 | C6 | C7 | 179.5° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | C11 | C7 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.0° |
| C5 | C6 | C11 | C10 | 179.3° | 180.0° |
| H5 | C5 | C6 | C11 | 179.4° | 180.0° |
| H5 | C5 | C6 | C7 | 0.5° | 0.0° |
| C11 | C6 | C7 | C8 | 0.1° | 0.1° |
| C11 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C11 | C10 | C9 | 0.4° | 0.0° |
| C6 | C11 | C10 | H10 | 179.5° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| H7 | C7 | C8 | C9 | 179.5° | 180.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 179.9° |
| H8 | C8 | C9 | C10 | 179.3° | 179.9° |
| H8 | C8 | C9 | H9 | 0.7° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| H9 | C9 | C10 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | H10 | 0.2° | 0.1° |
