64R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| C07 | O06 | sing | 1.43Å | 1.44Å | |
| C07 | C09 | sing | 1.51Å | 1.49Å | |
| O06 | C05 | sing | 1.36Å | 1.52Å | |
| O10 | C09 | doub | 1.21Å | 1.22Å | |
| C09 | N11 | sing | 1.35Å | 1.32Å | |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| N11 | C12 | sing | 1.40Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | O06 | 108.7° | 109.4° |
| C08 | C07 | C09 | 117.7° | 109.5° |
| C08 | C07 | H7 | 105.1° | 109.4° |
| C07 | C08 | H8 | 109.5° | 109.5° |
| C07 | C08 | H9 | 109.5° | 109.5° |
| C07 | C08 | H10 | 109.5° | 109.5° |
| O06 | C07 | C09 | 113.0° | 109.7° |
| C07 | O06 | C05 | 111.2° | 116.7° |
| O06 | C07 | H7 | 105.9° | 109.4° |
| C07 | C09 | O10 | 119.3° | 120.2° |
| C07 | C09 | N11 | 119.5° | 119.7° |
| C09 | C07 | H7 | 105.3° | 109.4° |
| O06 | C05 | C04 | 121.1° | 120.7° |
| O06 | C05 | C12 | 118.6° | 119.4° |
| O10 | C09 | N11 | 121.2° | 120.1° |
| C09 | N11 | C12 | 121.3° | 118.9° |
| C09 | N11 | H11 | 119.3° | 120.5° |
| C04 | C05 | C12 | 120.3° | 119.9° |
| C05 | C04 | C03 | 119.7° | 119.9° |
| C05 | C04 | H6 | 120.1° | 120.1° |
| C05 | C12 | N11 | 117.2° | 119.3° |
| C05 | C12 | C13 | 120.1° | 119.9° |
| C04 | C03 | C02 | 119.9° | 120.3° |
| C04 | C03 | H5 | 120.1° | 119.9° |
| C03 | C04 | H6 | 120.2° | 120.1° |
| N11 | C12 | C13 | 122.6° | 120.7° |
| C12 | N11 | H11 | 119.3° | 120.6° |
| C12 | C13 | C02 | 119.3° | 119.8° |
| C12 | C13 | H1 | 120.3° | 120.1° |
| C03 | C02 | C13 | 120.6° | 120.2° |
| C03 | C02 | C01 | 119.3° | 120.0° |
| C02 | C03 | H5 | 120.1° | 119.8° |
| C13 | C02 | C01 | 120.0° | 119.9° |
| C02 | C13 | H1 | 120.3° | 120.1° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | O06 | C09 | 132.6° | 120.1° |
| C08 | C07 | O06 | H7 | 112.5° | 119.9° |
| C08 | C07 | C09 | H7 | 116.7° | 119.9° |
| C08 | C07 | O06 | C05 | 177.7° | 166.5° |
| C08 | C07 | C09 | O10 | 15.5° | 28.6° |
| C08 | C07 | C09 | N11 | 164.9° | 151.4° |
| C07 | C08 | H8 | H9 | 120.0° | 120.0° |
| C07 | C08 | H8 | H10 | 120.0° | 120.0° |
| C07 | C08 | H9 | H10 | 120.0° | 120.0° |
| O06 | C07 | C09 | H7 | 115.2° | 120.0° |
| O06 | C07 | C09 | O10 | 143.6° | 148.6° |
| O06 | C07 | C09 | N11 | 36.7° | 31.3° |
| C07 | O06 | C05 | C04 | 147.4° | 147.2° |
| C07 | O06 | C05 | C12 | 32.5° | 32.5° |
| O06 | C07 | C08 | H8 | 180.0° | 60.0° |
| O06 | C07 | C08 | H9 | 60.0° | 180.0° |
| O06 | C07 | C08 | H10 | 60.0° | 60.0° |
| C09 | C07 | O06 | C05 | 49.7° | 46.4° |
| C07 | C09 | O10 | N11 | 179.7° | 179.9° |
| C07 | C09 | N11 | C12 | 1.9° | 1.4° |
| C09 | C07 | C08 | H8 | 49.9° | 179.8° |
| C09 | C07 | C08 | H9 | 70.1° | 59.8° |
| C09 | C07 | C08 | H10 | 169.9° | 60.2° |
| C07 | C09 | N11 | H11 | 178.1° | 178.3° |
| O06 | C05 | C04 | C12 | 179.9° | 179.7° |
| O06 | C05 | C04 | C03 | 179.5° | 179.9° |
| O06 | C05 | C12 | N11 | 0.6° | 0.7° |
| O06 | C05 | C12 | C13 | 179.8° | 179.8° |
| O06 | C05 | C04 | H6 | 0.5° | 0.2° |
| C05 | O06 | C07 | H7 | 65.1° | 73.7° |
| O10 | C09 | N11 | C12 | 178.5° | 178.6° |
| O10 | C09 | C07 | H7 | 101.3° | 91.3° |
| O10 | C09 | N11 | H11 | 1.5° | 1.7° |
| C09 | N11 | C12 | C05 | 16.8° | 16.1° |
| C09 | N11 | C12 | H11 | 180.0° | 179.7° |
| C09 | N11 | C12 | C13 | 163.9° | 164.8° |
| N11 | C09 | C07 | H7 | 78.4° | 88.7° |
| C05 | C04 | C03 | H6 | 180.0° | 179.9° |
| C04 | C05 | C12 | N11 | 179.6° | 179.6° |
| C04 | C05 | C12 | C13 | 0.3° | 0.5° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C05 | C04 | C03 | H5 | 179.2° | 180.0° |
| C12 | C05 | C04 | C03 | 0.6° | 0.2° |
| C05 | C12 | N11 | C13 | 179.3° | 179.1° |
| C05 | C12 | C13 | C02 | 0.2° | 0.5° |
| C05 | C12 | C13 | H1 | 179.8° | 179.8° |
| C12 | C05 | C04 | H6 | 179.4° | 179.8° |
| C05 | C12 | N11 | H11 | 163.2° | 164.2° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C04 | C03 | C02 | C13 | 0.8° | 0.0° |
| C04 | C03 | C02 | C01 | 179.3° | 179.9° |
| N11 | C12 | C13 | C02 | 179.5° | 179.6° |
| N11 | C12 | C13 | H1 | 0.5° | 0.6° |
| C12 | C13 | C02 | C03 | 0.5° | 0.3° |
| C12 | C13 | C02 | H1 | 180.0° | 179.8° |
| C12 | C13 | C02 | C01 | 179.6° | 179.7° |
| C13 | C12 | N11 | H11 | 16.0° | 14.9° |
| C03 | C02 | C13 | C01 | 180.0° | 179.9° |
| C03 | C02 | C13 | H1 | 179.6° | 180.0° |
| C03 | C02 | C01 | H2 | 90.0° | 89.9° |
| C03 | C02 | C01 | H3 | 150.0° | 30.0° |
| C03 | C02 | C01 | H4 | 30.0° | 150.0° |
| C02 | C03 | C04 | H6 | 179.2° | 179.9° |
| C13 | C02 | C01 | H2 | 90.0° | 90.0° |
| C13 | C02 | C01 | H3 | 30.0° | 150.0° |
| C13 | C02 | C01 | H4 | 150.0° | 30.1° |
| C13 | C02 | C03 | H5 | 179.3° | 180.0° |
| C01 | C02 | C13 | H1 | 0.4° | 0.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 0.7° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C03 | C04 | H6 | 0.8° | 0.1° |
| H7 | C07 | C08 | H8 | 67.0° | 59.9° |
| H7 | C07 | C08 | H9 | 173.0° | 60.1° |
| H7 | C07 | C08 | H10 | 53.1° | 179.9° |
| H8 | C08 | H9 | H10 | 120.0° | 120.0° |
