3CR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| O01 | C02 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.47Å | 1.49Å | |
| C04 | C07 | sing | 1.51Å | 1.49Å | |
| C04 | N05 | doub | 1.29Å | 1.30Å | |
| C07 | C08 | sing | 1.51Å | 1.49Å | |
| N05 | O06 | sing | 1.42Å | 1.30Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| O06 | H2 | sing | 0.97Å | 0.95Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 119.9° | 120.0° |
| O03 | C02 | C04 | 120.1° | 120.0° |
| O01 | C02 | C04 | 120.0° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C07 | 119.3° | 120.0° |
| C02 | C04 | N05 | 119.2° | 120.0° |
| C07 | C04 | N05 | 121.4° | 120.0° |
| C04 | C07 | C08 | 117.2° | 109.5° |
| C04 | C07 | H3 | 107.5° | 109.5° |
| C04 | C07 | H4 | 107.5° | 109.5° |
| C04 | N05 | O06 | 121.8° | 120.0° |
| C07 | C08 | C09 | 119.8° | 120.0° |
| C07 | C08 | C13 | 120.2° | 120.0° |
| C08 | C07 | H3 | 107.5° | 109.5° |
| C08 | C07 | H4 | 107.5° | 109.4° |
| N05 | O06 | H2 | 109.5° | 114.0° |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | C13 | 120.1° | 120.0° |
| C08 | C09 | H5 | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.0° |
| C10 | C09 | H5 | 120.0° | 120.0° |
| C09 | C10 | H6 | 120.0° | 120.0° |
| C08 | C13 | C12 | 120.1° | 119.9° |
| C08 | C13 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C11 | C10 | H6 | 120.1° | 120.0° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C13 | C12 | H8 | 120.1° | 119.9° |
| C12 | C13 | H9 | 119.9° | 120.0° |
| C12 | C11 | H7 | 119.9° | 120.0° |
| C11 | C12 | H8 | 120.1° | 120.0° |
| H3 | C07 | H4 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.8° | 180.0° |
| O03 | C02 | C04 | C07 | 30.4° | 0.0° |
| O03 | C02 | C04 | N05 | 147.7° | 180.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | C07 | 149.4° | 180.0° |
| O01 | C02 | C04 | N05 | 32.5° | 0.0° |
| C02 | C04 | C07 | N05 | 178.1° | 180.0° |
| C02 | C04 | C07 | C08 | 95.0° | 65.0° |
| C02 | C04 | N05 | O06 | 170.2° | 180.0° |
| C04 | C02 | O01 | H1 | 179.8° | 180.0° |
| C02 | C04 | C07 | H3 | 26.1° | 55.0° |
| C02 | C04 | C07 | H4 | 143.9° | 175.0° |
| C04 | C07 | C08 | H3 | 121.1° | 120.1° |
| C04 | C07 | C08 | H4 | 121.1° | 120.0° |
| C07 | C04 | N05 | O06 | 11.7° | 0.0° |
| C04 | C07 | C08 | C09 | 132.0° | 89.7° |
| C04 | C07 | C08 | C13 | 47.8° | 90.0° |
| C04 | C07 | H3 | H4 | 116.5° | 120.0° |
| N05 | C04 | C07 | C08 | 86.9° | 115.0° |
| C04 | N05 | O06 | H2 | 180.0° | 180.0° |
| N05 | C04 | C07 | H3 | 152.0° | 125.0° |
| N05 | C04 | C07 | H4 | 34.2° | 5.0° |
| C07 | C08 | C09 | C13 | 179.8° | 179.7° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C07 | C08 | C13 | C12 | 179.8° | 179.8° |
| C08 | C07 | H3 | H4 | 116.5° | 119.9° |
| C07 | C08 | C09 | H5 | 0.0° | 0.1° |
| C07 | C08 | C13 | H9 | 0.2° | 0.1° |
| C08 | C09 | C10 | H5 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C13 | C12 | 0.0° | 0.5° |
| C09 | C08 | C07 | H3 | 10.9° | 150.2° |
| C09 | C08 | C07 | H4 | 106.8° | 30.3° |
| C08 | C09 | C10 | H6 | 179.9° | 180.0° |
| C09 | C08 | C13 | H9 | 180.0° | 179.7° |
| C10 | C09 | C08 | C13 | 0.1° | 0.3° |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C09 | C10 | C11 | H7 | 180.0° | 180.0° |
| C08 | C13 | C12 | H9 | 180.0° | 179.7° |
| C08 | C13 | C12 | C11 | 0.2° | 0.5° |
| C13 | C08 | C07 | H3 | 168.9° | 30.1° |
| C13 | C08 | C07 | H4 | 73.3° | 150.0° |
| C13 | C08 | C09 | H5 | 179.8° | 179.8° |
| C08 | C13 | C12 | H8 | 179.8° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.8° | 180.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C13 | C12 | C11 | H7 | 179.8° | 179.8° |
| C12 | C11 | C10 | H6 | 179.9° | 180.0° |
| C11 | C12 | C13 | H9 | 179.8° | 179.8° |
| H5 | C09 | C10 | H6 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.1° |
| H7 | C11 | C12 | H8 | 0.2° | 0.0° |
| H8 | C12 | C13 | H9 | 0.2° | 0.0° |
