9CG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | O03 | sing | 1.45Å | 1.44Å | |
| C04 | C05 | sing | 1.51Å | 1.51Å | |
| C06 | C05 | doub | 1.36Å | 1.35Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| O03 | C02 | sing | 1.36Å | 1.35Å | |
| C05 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.35Å | Aromatic |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C02 | C13 | sing | 1.48Å | 1.47Å | |
| C14 | C13 | doub | 1.46Å | 1.41Å | Aromatic |
| C14 | C09 | sing | 1.41Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C04 | C05 | 113.9° | 110.7° |
| C04 | O03 | C02 | 123.2° | 117.0° |
| O03 | C04 | H3 | 108.3° | 109.2° |
| O03 | C04 | H4 | 108.4° | 109.3° |
| C04 | C05 | C06 | 120.9° | 121.5° |
| C04 | C05 | C14 | 119.5° | 119.8° |
| C05 | C04 | H3 | 108.3° | 109.6° |
| C05 | C04 | H4 | 108.3° | 108.8° |
| C05 | C06 | C07 | 120.4° | 120.7° |
| C06 | C05 | C14 | 119.6° | 118.8° |
| C05 | C06 | H5 | 119.8° | 119.6° |
| C06 | C07 | C08 | 121.0° | 121.6° |
| C07 | C06 | H5 | 119.8° | 119.7° |
| C06 | C07 | H6 | 119.5° | 119.1° |
| O03 | C02 | O01 | 120.3° | 122.1° |
| O03 | C02 | C13 | 117.2° | 115.9° |
| C05 | C14 | C13 | 121.3° | 119.8° |
| C05 | C14 | C09 | 120.0° | 121.0° |
| C07 | C08 | C09 | 120.5° | 119.4° |
| C08 | C07 | H6 | 119.5° | 119.3° |
| C07 | C08 | H7 | 119.8° | 120.3° |
| O01 | C02 | C13 | 122.3° | 122.0° |
| C02 | C13 | C14 | 119.4° | 117.1° |
| C02 | C13 | C12 | 119.3° | 123.8° |
| C13 | C14 | C09 | 118.7° | 119.2° |
| C14 | C13 | C12 | 121.3° | 119.1° |
| C14 | C09 | C08 | 118.6° | 118.5° |
| C14 | C09 | C10 | 119.2° | 118.9° |
| C08 | C09 | C10 | 122.2° | 122.6° |
| C09 | C08 | H7 | 119.8° | 120.3° |
| C13 | C12 | C11 | 120.0° | 119.8° |
| C13 | C12 | H8 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.5° | 120.8° |
| C09 | C10 | H1 | 119.7° | 119.6° |
| C12 | C11 | C10 | 120.2° | 122.2° |
| C12 | C11 | H2 | 119.9° | 118.9° |
| C11 | C12 | H8 | 120.0° | 120.1° |
| C11 | C10 | H1 | 119.8° | 119.6° |
| C10 | C11 | H2 | 119.9° | 118.9° |
| H3 | C04 | H4 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C04 | C05 | H3 | 120.6° | 120.5° |
| O03 | C04 | C05 | H4 | 120.6° | 120.1° |
| O03 | C04 | C05 | C06 | 169.6° | 153.5° |
| O03 | C04 | C05 | C14 | 10.3° | 26.4° |
| C04 | O03 | C02 | O01 | 146.1° | 131.0° |
| C04 | O03 | C02 | C13 | 28.7° | 49.0° |
| O03 | C04 | H3 | H4 | 118.0° | 119.5° |
| C04 | C05 | C06 | C14 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 179.9° | 178.9° |
| C05 | C04 | O03 | C02 | 25.8° | 50.7° |
| C04 | C05 | C14 | C13 | 0.3° | 2.3° |
| C04 | C05 | C14 | C09 | 179.8° | 177.7° |
| C05 | C04 | H3 | H4 | 118.0° | 119.1° |
| C04 | C05 | C06 | H5 | 0.1° | 0.9° |
| C05 | C06 | C07 | H5 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.4° | 1.0° |
| C06 | C05 | C14 | C13 | 179.8° | 177.6° |
| C06 | C05 | C14 | C09 | 0.2° | 2.4° |
| C06 | C05 | C04 | H3 | 49.0° | 33.0° |
| C06 | C05 | C04 | H4 | 69.7° | 86.4° |
| C05 | C06 | C07 | H6 | 179.7° | 179.8° |
| C07 | C06 | C05 | C14 | 0.0° | 1.1° |
| C06 | C07 | C08 | H6 | 180.0° | 179.2° |
| C06 | C07 | C08 | C09 | 0.4° | 1.9° |
| C06 | C07 | C08 | H7 | 179.6° | 179.6° |
| O03 | C02 | O01 | C13 | 174.6° | 179.9° |
| O03 | C02 | C13 | C14 | 15.6° | 21.1° |
| O03 | C02 | C13 | C12 | 166.7° | 158.4° |
| C02 | O03 | C04 | H3 | 146.4° | 171.5° |
| C02 | O03 | C04 | H4 | 94.8° | 69.1° |
| C05 | C14 | C13 | C02 | 1.8° | 1.6° |
| C05 | C14 | C13 | C09 | 179.5° | 180.0° |
| C05 | C14 | C09 | C08 | 0.2° | 1.6° |
| C05 | C14 | C13 | C12 | 179.4° | 178.9° |
| C05 | C14 | C09 | C10 | 180.0° | 178.5° |
| C14 | C05 | C04 | H3 | 130.9° | 146.9° |
| C14 | C05 | C04 | H4 | 110.3° | 93.7° |
| C14 | C05 | C06 | H5 | 179.9° | 179.0° |
| C07 | C08 | C09 | C14 | 0.1° | 0.6° |
| C07 | C08 | C09 | H7 | 180.0° | 178.5° |
| C07 | C08 | C09 | C10 | 179.6° | 179.4° |
| C08 | C07 | C06 | H5 | 179.6° | 178.9° |
| O01 | C02 | C13 | C14 | 159.1° | 159.0° |
| O01 | C02 | C13 | C12 | 18.6° | 21.5° |
| C02 | C13 | C14 | C12 | 177.6° | 179.5° |
| C02 | C13 | C14 | C09 | 177.7° | 178.4° |
| C02 | C13 | C12 | C11 | 178.5° | 179.3° |
| C02 | C13 | C12 | H8 | 1.5° | 0.8° |
| C13 | C14 | C09 | C08 | 179.8° | 178.5° |
| C13 | C14 | C09 | C10 | 0.5° | 1.5° |
| C14 | C13 | C12 | C11 | 0.9° | 0.1° |
| C14 | C13 | C12 | H8 | 179.1° | 179.7° |
| C14 | C09 | C08 | C10 | 179.7° | 180.0° |
| C09 | C14 | C13 | C12 | 0.1° | 1.1° |
| C14 | C09 | C10 | C11 | 0.3° | 1.0° |
| C14 | C09 | C10 | H1 | 179.7° | 179.3° |
| C14 | C09 | C08 | H7 | 179.9° | 179.1° |
| C08 | C09 | C10 | C11 | 180.0° | 178.9° |
| C08 | C09 | C10 | H1 | 0.0° | 0.7° |
| C09 | C08 | C07 | H6 | 179.7° | 178.9° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.3° |
| C13 | C12 | C11 | H2 | 178.9° | 179.6° |
| C09 | C10 | C11 | C12 | 0.5° | 0.1° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | H2 | 179.5° | 180.0° |
| C10 | C09 | C08 | H7 | 0.4° | 0.9° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.5° | 179.8° |
| C10 | C11 | C12 | H8 | 178.9° | 179.8° |
| H1 | C10 | C11 | H2 | 0.5° | 0.3° |
| H2 | C11 | C12 | H8 | 1.1° | 0.3° |
| H5 | C06 | C07 | H6 | 0.3° | 0.4° |
| H6 | C07 | C08 | H7 | 0.4° | 0.4° |
