SQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C9 | sing | 1.39Å | 1.41Å | |
| C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C12 | doub | 1.21Å | 1.25Å | |
| C3 | C12 | sing | 1.47Å | 1.54Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C9 | C10 | 120.7° | 120.0° |
| N | C9 | C8 | 119.5° | 120.0° |
| C9 | N | H5 | 109.5° | 120.0° |
| C9 | N | H6 | 109.5° | 120.0° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | C10 | H4 | 120.1° | 119.9° |
| C9 | C8 | C7 | 119.7° | 120.1° |
| C9 | C8 | H3 | 120.2° | 120.0° |
| C10 | C11 | C6 | 120.5° | 120.0° |
| C11 | C10 | H4 | 120.1° | 120.0° |
| C10 | C11 | H9 | 119.8° | 120.0° |
| C8 | C7 | C6 | 121.1° | 119.9° |
| C8 | C7 | H2 | 119.5° | 120.0° |
| C7 | C8 | H3 | 120.1° | 119.9° |
| C11 | C6 | C7 | 119.2° | 119.9° |
| C11 | C6 | C4 | 119.7° | 120.1° |
| C6 | C11 | H9 | 119.8° | 120.0° |
| C7 | C6 | C4 | 121.1° | 120.1° |
| C6 | C7 | H2 | 119.4° | 120.0° |
| C6 | C4 | C5 | 117.4° | 120.2° |
| C6 | C4 | C3 | 123.4° | 120.2° |
| C4 | C5 | C | 120.9° | 120.0° |
| C5 | C4 | C3 | 119.1° | 119.6° |
| C4 | C5 | H1 | 119.5° | 120.0° |
| C5 | C | C1 | 119.8° | 120.5° |
| C | C5 | H1 | 119.6° | 120.0° |
| C5 | C | H7 | 120.1° | 119.7° |
| C4 | C3 | C12 | 124.0° | 120.2° |
| C4 | C3 | C2 | 119.2° | 119.6° |
| C | C1 | C2 | 119.5° | 120.4° |
| C1 | C | H7 | 120.1° | 119.8° |
| C | C1 | H8 | 120.2° | 119.8° |
| O | C12 | C3 | 116.7° | 120.0° |
| O | C12 | O1 | 126.2° | 120.0° |
| C12 | C3 | C2 | 116.7° | 120.2° |
| C3 | C12 | O1 | 117.1° | 120.0° |
| C3 | C2 | C1 | 121.4° | 119.9° |
| C3 | C2 | H10 | 119.3° | 120.1° |
| C12 | O1 | H11 | 109.5° | 117.0° |
| C2 | C1 | H8 | 120.3° | 119.8° |
| C1 | C2 | H10 | 119.3° | 120.0° |
| H5 | N | H6 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C9 | C10 | C8 | 179.7° | 179.7° |
| N | C9 | C10 | C11 | 179.4° | 180.0° |
| N | C9 | C8 | C7 | 179.7° | 180.0° |
| N | C9 | C8 | H3 | 0.3° | 0.0° |
| N | C9 | C10 | H4 | 0.5° | 0.0° |
| C9 | N | H5 | H6 | 120.0° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C11 | C6 | 0.4° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.7° |
| C10 | C9 | N | H5 | 180.0° | 0.0° |
| C10 | C9 | N | H6 | 60.0° | 180.0° |
| C9 | C10 | C11 | H9 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 179.7° | 179.7° |
| C8 | C9 | N | H5 | 0.3° | 179.7° |
| C8 | C9 | N | H6 | 119.7° | 0.3° |
| C10 | C11 | C6 | H9 | 180.0° | 179.9° |
| C10 | C11 | C6 | C7 | 0.2° | 0.3° |
| C10 | C11 | C6 | C4 | 179.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.3° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | C4 | 179.2° | 180.0° |
| C11 | C6 | C7 | C4 | 179.2° | 179.7° |
| C11 | C6 | C4 | C5 | 46.0° | 121.7° |
| C11 | C6 | C4 | C3 | 132.7° | 58.0° |
| C11 | C6 | C7 | H2 | 180.0° | 179.7° |
| C6 | C11 | C10 | H4 | 179.6° | 180.0° |
| C7 | C6 | C4 | C5 | 133.3° | 58.0° |
| C7 | C6 | C4 | C3 | 48.1° | 122.2° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C6 | C11 | H9 | 179.8° | 179.7° |
| C6 | C4 | C5 | C3 | 178.7° | 179.7° |
| C6 | C4 | C5 | C | 178.4° | 179.7° |
| C6 | C4 | C3 | C12 | 0.1° | 0.3° |
| C6 | C4 | C3 | C2 | 178.9° | 179.7° |
| C6 | C4 | C5 | H1 | 1.6° | 0.3° |
| C4 | C6 | C7 | H2 | 0.8° | 0.0° |
| C4 | C6 | C11 | H9 | 1.0° | 0.0° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | C12 | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C | H7 | 179.4° | 180.0° |
| C | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C | C1 | H7 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.4° | 0.0° |
| C5 | C | C1 | H8 | 179.7° | 180.0° |
| C4 | C3 | C12 | O | 70.5° | 6.5° |
| C4 | C3 | C12 | C2 | 178.9° | 180.0° |
| C4 | C3 | C12 | O1 | 109.3° | 173.5° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C4 | C5 | H1 | 179.8° | 180.0° |
| C4 | C3 | C2 | H10 | 179.5° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.0° |
| C | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 179.4° | 180.0° |
| C | C1 | C2 | H10 | 179.8° | 180.0° |
| O | C12 | C3 | O1 | 179.7° | 180.0° |
| O | C12 | C3 | C2 | 108.4° | 173.5° |
| O | C12 | O1 | H11 | 0.0° | 0.0° |
| C12 | C3 | C2 | C1 | 178.4° | 179.9° |
| C12 | C3 | C2 | H10 | 1.6° | 0.1° |
| C3 | C12 | O1 | H11 | 179.7° | 180.0° |
| C2 | C3 | C12 | O1 | 71.9° | 6.5° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | H8 | 179.8° | 180.0° |
| C2 | C1 | C | H7 | 179.6° | 179.9° |
| H1 | C5 | C | H7 | 0.6° | 0.0° |
| H2 | C7 | C8 | H3 | 0.1° | 0.0° |
| H4 | C10 | C11 | H9 | 0.4° | 0.1° |
| H7 | C | C1 | H8 | 0.4° | 0.0° |
| H8 | C1 | C2 | H10 | 0.2° | 0.0° |
