8SQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C01 | sing | 1.41Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.41Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.36Å | 1.39Å | Aromatic |
| C03 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.32Å | |
| C12 | C13 | sing | 1.51Å | 1.46Å | |
| N01 | O02 | sing | 1.42Å | 1.39Å | |
| N01 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O01 | doub | 1.21Å | 1.20Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N01 | H12 | sing | 0.97Å | 1.00Å | |
| O02 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.8° | 121.0° |
| C08 | C07 | C01 | 120.3° | 119.6° |
| C08 | C07 | H5 | 119.8° | 120.1° |
| C07 | C08 | H6 | 120.1° | 119.5° |
| C08 | C09 | C10 | 119.8° | 121.0° |
| C09 | C08 | H6 | 120.1° | 119.4° |
| C08 | C09 | H7 | 120.1° | 119.5° |
| C07 | C01 | C06 | 119.8° | 121.3° |
| C07 | C01 | C02 | 120.2° | 119.4° |
| C01 | C07 | H5 | 119.8° | 120.2° |
| C09 | C10 | C02 | 120.7° | 119.7° |
| C09 | C10 | H1 | 119.7° | 120.2° |
| C10 | C09 | H7 | 120.1° | 119.5° |
| C06 | C01 | C02 | 120.0° | 119.4° |
| C01 | C06 | C05 | 120.2° | 119.7° |
| C01 | C06 | H4 | 119.9° | 120.1° |
| C01 | C02 | C10 | 119.2° | 119.3° |
| C01 | C02 | C03 | 119.6° | 119.3° |
| C10 | C02 | C03 | 121.2° | 121.4° |
| C02 | C10 | H1 | 119.7° | 120.1° |
| C06 | C05 | C04 | 120.0° | 121.0° |
| C06 | C05 | H3 | 120.0° | 119.6° |
| C05 | C06 | H4 | 119.9° | 120.2° |
| C02 | C03 | C04 | 120.3° | 119.7° |
| C02 | C03 | C11 | 119.6° | 120.1° |
| C05 | C04 | C03 | 119.8° | 121.0° |
| C05 | C04 | H2 | 120.1° | 119.5° |
| C04 | C05 | H3 | 120.0° | 119.5° |
| C04 | C03 | C11 | 120.0° | 120.2° |
| C03 | C04 | H2 | 120.1° | 119.5° |
| C03 | C11 | C12 | 108.9° | 109.4° |
| C03 | C11 | H8 | 109.6° | 109.5° |
| C03 | C11 | H9 | 109.6° | 109.4° |
| C11 | C12 | C13 | 128.3° | 109.4° |
| C12 | C11 | H8 | 109.6° | 109.5° |
| C12 | C11 | H9 | 109.6° | 109.5° |
| C11 | C12 | H10 | 104.6° | 109.5° |
| C11 | C12 | H11 | 104.6° | 109.5° |
| C12 | C13 | N01 | 122.9° | 120.0° |
| C12 | C13 | O01 | 114.7° | 120.0° |
| C13 | C12 | H10 | 104.6° | 109.4° |
| C13 | C12 | H11 | 104.6° | 109.5° |
| O02 | N01 | C13 | 118.7° | 120.0° |
| O02 | N01 | H12 | 120.6° | 120.0° |
| N01 | O02 | H13 | 109.5° | 114.1° |
| N01 | C13 | O01 | 122.4° | 120.0° |
| C13 | N01 | H12 | 120.6° | 120.0° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H6 | 180.0° | 179.0° |
| C08 | C07 | C01 | H5 | 180.0° | 179.3° |
| C07 | C08 | C09 | C10 | 0.0° | 0.7° |
| C08 | C07 | C01 | C06 | 180.0° | 179.4° |
| C08 | C07 | C01 | C02 | 0.1° | 0.7° |
| C07 | C08 | C09 | H7 | 180.0° | 179.4° |
| C09 | C08 | C07 | C01 | 0.0° | 1.0° |
| C08 | C09 | C10 | H7 | 180.0° | 179.8° |
| C08 | C09 | C10 | C02 | 0.0° | 0.1° |
| C08 | C09 | C10 | H1 | 180.0° | 179.7° |
| C09 | C08 | C07 | H5 | 180.0° | 179.7° |
| C07 | C01 | C06 | C02 | 179.9° | 179.9° |
| C07 | C01 | C02 | C10 | 0.1° | 0.1° |
| C07 | C01 | C06 | C05 | 180.0° | 180.0° |
| C07 | C01 | C02 | C03 | 179.2° | 180.0° |
| C07 | C01 | C06 | H4 | 0.0° | 0.1° |
| C01 | C07 | C08 | H6 | 180.0° | 180.0° |
| C09 | C10 | C02 | C01 | 0.0° | 0.2° |
| C09 | C10 | C02 | H1 | 180.0° | 179.8° |
| C09 | C10 | C02 | C03 | 179.2° | 179.7° |
| C10 | C09 | C08 | H6 | 180.0° | 179.8° |
| C06 | C01 | C02 | C10 | 180.0° | 180.0° |
| C01 | C06 | C05 | H4 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.7° | 0.1° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C06 | C01 | C07 | H5 | 0.0° | 0.1° |
| C01 | C02 | C10 | C03 | 179.3° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C01 | C02 | C03 | C04 | 1.5° | 0.1° |
| C01 | C02 | C03 | C11 | 178.8° | 180.0° |
| C01 | C02 | C10 | H1 | 179.9° | 179.9° |
| C02 | C01 | C06 | H4 | 179.9° | 179.9° |
| C02 | C01 | C07 | H5 | 179.9° | 180.0° |
| C10 | C02 | C03 | C04 | 179.2° | 180.0° |
| C10 | C02 | C03 | C11 | 1.9° | 0.1° |
| C02 | C10 | C09 | H7 | 180.0° | 180.0° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | H2 | 179.2° | 180.0° |
| C02 | C03 | C04 | C05 | 1.6° | 0.0° |
| C02 | C03 | C04 | C11 | 177.2° | 180.0° |
| C02 | C03 | C11 | C12 | 59.6° | 85.0° |
| C03 | C02 | C10 | H1 | 0.8° | 0.0° |
| C02 | C03 | C04 | H2 | 178.4° | 180.0° |
| C02 | C03 | C11 | H8 | 60.3° | 155.0° |
| C02 | C03 | C11 | H9 | 179.5° | 35.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | C11 | 178.8° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C03 | C11 | C12 | 117.6° | 95.0° |
| C03 | C04 | C05 | H3 | 179.2° | 179.9° |
| C04 | C03 | C11 | H8 | 122.5° | 25.0° |
| C04 | C03 | C11 | H9 | 2.3° | 144.9° |
| C03 | C11 | C12 | H8 | 119.9° | 120.0° |
| C03 | C11 | C12 | H9 | 119.9° | 120.0° |
| C03 | C11 | C12 | C13 | 179.9° | NaN° |
| C11 | C03 | C04 | H2 | 1.2° | 0.0° |
| C03 | C11 | H8 | H9 | 120.3° | 119.9° |
| C03 | C11 | C12 | H10 | 57.6° | 60.1° |
| C03 | C11 | C12 | H11 | 57.5° | 60.0° |
| C11 | C12 | C13 | H10 | 122.5° | 120.0° |
| C11 | C12 | C13 | H11 | 122.5° | 120.0° |
| C11 | C12 | C13 | N01 | 29.3° | 180.0° |
| C11 | C12 | C13 | O01 | 153.4° | 0.0° |
| C12 | C11 | H8 | H9 | 120.2° | 120.1° |
| C11 | C12 | H10 | H11 | 111.6° | 120.0° |
| C12 | C13 | N01 | O02 | 152.9° | 180.0° |
| C12 | C13 | N01 | O01 | 177.1° | 180.0° |
| C13 | C12 | C11 | H8 | 60.0° | 60.0° |
| C13 | C12 | C11 | H9 | 60.1° | 60.0° |
| C13 | C12 | H10 | H11 | 111.6° | 120.0° |
| C12 | C13 | N01 | H12 | 27.0° | 0.1° |
| O02 | N01 | C13 | H12 | 180.0° | 179.9° |
| O02 | N01 | C13 | O01 | 24.2° | 0.0° |
| N01 | C13 | C12 | H10 | 151.8° | 60.0° |
| N01 | C13 | C12 | H11 | 93.2° | 60.0° |
| C13 | N01 | O02 | H13 | 10.9° | 179.9° |
| O01 | C13 | C12 | H10 | 30.9° | 120.0° |
| O01 | C13 | C12 | H11 | 84.2° | 120.0° |
| O01 | C13 | N01 | H12 | 155.8° | 180.0° |
| H1 | C10 | C09 | H7 | 0.0° | 0.2° |
| H2 | C04 | C05 | H3 | 0.8° | 0.0° |
| H3 | C05 | C06 | H4 | 0.0° | 0.0° |
| H5 | C07 | C08 | H6 | 0.0° | 0.7° |
| H6 | C08 | C09 | H7 | 0.0° | 0.4° |
| H8 | C11 | C12 | H10 | 177.5° | 59.9° |
| H8 | C11 | C12 | H11 | 62.4° | 180.0° |
| H9 | C11 | C12 | H10 | 62.3° | 180.0° |
| H9 | C11 | C12 | H11 | 177.4° | 59.9° |
| H12 | N01 | O02 | H13 | 169.1° | 0.0° |
