RRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.54Å | 1.50Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| N04 | C02 | sing | 1.35Å | 1.44Å | |
| N04 | C12 | sing | 1.40Å | 1.46Å | |
| C02 | O03 | doub | 1.21Å | 1.20Å | |
| C07 | C12 | doub | 1.39Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 104.4° | 104.6° |
| C06 | C05 | N04 | 107.0° | 105.2° |
| C06 | C05 | H4 | 110.1° | 110.3° |
| C05 | C06 | H5 | 110.7° | 110.4° |
| C06 | C05 | H10 | 110.1° | 110.4° |
| C05 | C06 | H11 | 110.7° | 110.5° |
| C06 | C07 | C12 | 108.7° | 108.5° |
| C06 | C07 | C08 | 128.3° | 131.0° |
| C07 | C06 | H5 | 110.7° | 110.4° |
| C07 | C06 | H11 | 110.7° | 110.4° |
| C05 | N04 | C02 | 126.3° | 125.0° |
| C05 | N04 | C12 | 106.7° | 110.0° |
| N04 | C05 | H4 | 110.1° | 110.3° |
| N04 | C05 | H10 | 110.1° | 110.3° |
| C01 | C02 | N04 | 117.9° | 120.0° |
| C01 | C02 | O03 | 121.7° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | N04 | C12 | 126.7° | 125.0° |
| N04 | C02 | O03 | 120.4° | 120.0° |
| N04 | C12 | C07 | 112.1° | 111.7° |
| N04 | C12 | C11 | 125.1° | 129.3° |
| C12 | C07 | C08 | 123.0° | 120.5° |
| C07 | C12 | C11 | 122.6° | 119.0° |
| C07 | C08 | C09 | 116.2° | 120.1° |
| C07 | C08 | H6 | 121.9° | 119.9° |
| C12 | C11 | C10 | 114.5° | 120.3° |
| C12 | C11 | H9 | 122.7° | 119.9° |
| C08 | C09 | C10 | 120.6° | 119.8° |
| C09 | C08 | H6 | 121.9° | 120.0° |
| C08 | C09 | H7 | 119.7° | 120.1° |
| C11 | C10 | C09 | 123.1° | 120.2° |
| C11 | C10 | H8 | 118.4° | 119.9° |
| C10 | C11 | H9 | 122.8° | 119.8° |
| C10 | C09 | H7 | 119.7° | 120.1° |
| C09 | C10 | H8 | 118.5° | 119.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H10 | 109.5° | 110.3° |
| H5 | C06 | H11 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H5 | 119.2° | 118.8° |
| C05 | C06 | C07 | H11 | 119.2° | 118.8° |
| C06 | C05 | N04 | H4 | 119.6° | 118.9° |
| C06 | C05 | N04 | H10 | 119.6° | 119.1° |
| C06 | C05 | N04 | C02 | 176.9° | 180.0° |
| C06 | C05 | N04 | C12 | 8.8° | 0.0° |
| C05 | C06 | C07 | C12 | 8.4° | 0.0° |
| C05 | C06 | C07 | C08 | 172.8° | 180.0° |
| C06 | C05 | H4 | H10 | 121.1° | 122.2° |
| C05 | C06 | H5 | H11 | 122.4° | 122.5° |
| C07 | C06 | C05 | N04 | 10.3° | 0.0° |
| C06 | C07 | C12 | N04 | 3.1° | 0.0° |
| C06 | C07 | C12 | C08 | 178.9° | 180.0° |
| C06 | C07 | C12 | C11 | 178.2° | 180.0° |
| C06 | C07 | C08 | C09 | 178.2° | 180.0° |
| C07 | C06 | C05 | H4 | 130.0° | 118.9° |
| C07 | C06 | H5 | H11 | 122.3° | 122.4° |
| C06 | C07 | C08 | H6 | 1.8° | 0.0° |
| C07 | C06 | C05 | H10 | 109.3° | 118.9° |
| C05 | N04 | C02 | C01 | 2.5° | 180.0° |
| C05 | N04 | C02 | C12 | 173.2° | 180.0° |
| C05 | N04 | C02 | O03 | 179.3° | 0.0° |
| C05 | N04 | C12 | C07 | 3.6° | 0.0° |
| C05 | N04 | C12 | C11 | 171.3° | 180.0° |
| N04 | C05 | H4 | H10 | 121.2° | 122.0° |
| N04 | C05 | C06 | H5 | 129.5° | 118.8° |
| N04 | C05 | C06 | H11 | 108.8° | 118.8° |
| C01 | C02 | N04 | O03 | 178.1° | 180.0° |
| C01 | C02 | N04 | C12 | 175.7° | 0.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | N04 | C12 | C07 | 177.9° | 180.0° |
| C02 | N04 | C12 | C11 | 2.9° | 0.0° |
| N04 | C02 | C01 | H1 | 178.1° | 180.0° |
| N04 | C02 | C01 | H2 | 58.1° | 60.0° |
| N04 | C02 | C01 | H3 | 61.9° | 60.0° |
| C02 | N04 | C05 | H4 | 57.3° | 61.1° |
| C02 | N04 | C05 | H10 | 63.5° | 60.9° |
| C12 | N04 | C02 | O03 | 6.1° | 180.0° |
| N04 | C12 | C07 | C11 | 175.1° | 180.0° |
| N04 | C12 | C07 | C08 | 177.9° | 180.0° |
| N04 | C12 | C11 | C10 | 175.7° | 180.0° |
| C12 | N04 | C05 | H4 | 128.4° | 118.9° |
| N04 | C12 | C11 | H9 | 4.2° | 0.1° |
| C12 | N04 | C05 | H10 | 110.8° | 119.1° |
| O03 | C02 | C01 | H1 | 0.0° | 0.0° |
| O03 | C02 | C01 | H2 | 120.0° | 120.0° |
| O03 | C02 | C01 | H3 | 120.0° | 120.0° |
| C12 | C07 | C08 | C09 | 3.1° | 0.0° |
| C07 | C12 | C11 | C10 | 1.3° | 0.0° |
| C12 | C07 | C06 | H5 | 127.5° | 118.8° |
| C12 | C07 | C08 | H6 | 176.8° | 180.0° |
| C07 | C12 | C11 | H9 | 178.7° | 179.9° |
| C12 | C07 | C06 | H11 | 110.8° | 118.8° |
| C08 | C07 | C12 | C11 | 2.9° | 0.0° |
| C07 | C08 | C09 | H6 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 2.1° | 0.0° |
| C08 | C07 | C06 | H5 | 53.6° | 61.2° |
| C07 | C08 | C09 | H7 | 177.9° | 180.0° |
| C08 | C07 | C06 | H11 | 68.0° | 61.2° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.3° | 0.0° |
| C12 | C11 | C10 | H8 | 179.7° | 179.9° |
| C08 | C09 | C10 | C11 | 0.8° | 0.0° |
| C08 | C09 | C10 | H7 | 180.0° | 180.0° |
| C08 | C09 | C10 | H8 | 179.2° | 179.9° |
| C11 | C10 | C09 | H8 | 180.0° | 179.9° |
| C11 | C10 | C09 | H7 | 179.2° | 180.0° |
| C10 | C09 | C08 | H6 | 177.9° | 180.0° |
| C09 | C10 | C11 | H9 | 179.7° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H5 | 110.8° | 122.4° |
| H4 | C05 | C06 | H11 | 10.8° | 0.1° |
| H5 | C06 | C05 | H10 | 9.9° | 0.2° |
| H6 | C08 | C09 | H7 | 2.1° | 0.0° |
| H7 | C09 | C10 | H8 | 0.8° | 0.1° |
| H8 | C10 | C11 | H9 | 0.3° | 0.1° |
| H10 | C05 | C06 | H11 | 131.5° | 122.3° |
