RIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.54Å | 1.49Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| N04 | C02 | sing | 1.35Å | 1.43Å | |
| N04 | C12 | sing | 1.40Å | 1.47Å | |
| C02 | O03 | doub | 1.21Å | 1.18Å | |
| C07 | C12 | doub | 1.38Å | 1.32Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| CL14 | C08 | sing | 1.74Å | 1.77Å | |
| C12 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | CL13 | sing | 1.74Å | 1.77Å | |
| 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 | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 103.3° | 104.6° |
| C06 | C05 | N04 | 105.3° | 105.2° |
| C06 | C05 | H4 | 110.5° | 110.3° |
| C06 | C05 | H5 | 110.5° | 110.4° |
| C05 | C06 | H6 | 111.0° | 110.4° |
| C05 | C06 | H7 | 111.0° | 110.4° |
| C06 | C07 | C12 | 111.4° | 108.6° |
| C06 | C07 | C08 | 130.6° | 131.0° |
| C07 | C06 | H6 | 111.0° | 110.4° |
| C07 | C06 | H7 | 111.0° | 110.4° |
| C05 | N04 | C02 | 125.0° | 125.0° |
| C05 | N04 | C12 | 108.8° | 110.0° |
| N04 | C05 | H4 | 110.5° | 110.3° |
| N04 | C05 | H5 | 110.5° | 110.3° |
| C01 | C02 | N04 | 117.5° | 120.0° |
| C01 | C02 | O03 | 122.6° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N04 | C12 | 125.7° | 125.0° |
| N04 | C02 | O03 | 119.8° | 120.0° |
| N04 | C12 | C07 | 108.4° | 111.6° |
| N04 | C12 | C11 | 127.8° | 129.3° |
| C12 | C07 | C08 | 118.1° | 120.4° |
| C07 | C12 | C11 | 123.6° | 119.1° |
| C07 | C08 | CL14 | 119.3° | 119.9° |
| C07 | C08 | C09 | 121.3° | 120.1° |
| CL14 | C08 | C09 | 119.3° | 120.0° |
| C12 | C11 | C10 | 117.6° | 120.3° |
| C12 | C11 | H9 | 121.2° | 119.8° |
| C08 | C09 | C10 | 121.8° | 119.8° |
| C08 | C09 | CL13 | 114.6° | 120.1° |
| C11 | C10 | C09 | 117.6° | 120.3° |
| C11 | C10 | H8 | 121.2° | 119.9° |
| C10 | C11 | H9 | 121.2° | 119.9° |
| C10 | C09 | CL13 | 123.6° | 120.1° |
| C09 | C10 | H8 | 121.2° | 119.8° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C05 | H5 | 109.5° | 110.3° |
| H6 | C06 | H7 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H6 | 119.0° | 118.7° |
| C05 | C06 | C07 | H7 | 119.0° | 118.8° |
| C06 | C05 | N04 | H4 | 119.3° | 118.9° |
| C06 | C05 | N04 | H5 | 119.3° | 119.1° |
| C06 | C05 | N04 | C02 | 172.2° | 180.0° |
| C06 | C05 | N04 | C12 | 15.6° | 0.0° |
| C05 | C06 | C07 | C12 | 13.0° | 0.0° |
| C05 | C06 | C07 | C08 | 167.3° | 180.0° |
| C06 | C05 | H4 | H5 | 122.0° | 122.2° |
| C05 | C06 | H6 | H7 | 122.9° | 122.4° |
| C07 | C06 | C05 | N04 | 16.7° | 0.0° |
| C06 | C07 | C12 | N04 | 3.6° | 0.0° |
| C06 | C07 | C12 | C08 | 179.8° | 180.0° |
| C06 | C07 | C08 | CL14 | 1.0° | 0.0° |
| C06 | C07 | C12 | C11 | 178.2° | 180.0° |
| C06 | C07 | C08 | C09 | 179.6° | 180.0° |
| C07 | C06 | C05 | H4 | 136.0° | 118.9° |
| C07 | C06 | C05 | H5 | 102.6° | 119.0° |
| C07 | C06 | H6 | H7 | 122.9° | 122.5° |
| C05 | N04 | C02 | C01 | 4.4° | 5.1° |
| C05 | N04 | C02 | C12 | 170.9° | 180.0° |
| C05 | N04 | C02 | O03 | 177.9° | 174.9° |
| C05 | N04 | C12 | C07 | 7.7° | 0.0° |
| C05 | N04 | C12 | C11 | 166.6° | 180.0° |
| N04 | C05 | H4 | H5 | 122.0° | 122.0° |
| N04 | C05 | C06 | H6 | 135.7° | 118.8° |
| N04 | C05 | C06 | H7 | 102.3° | 118.8° |
| C01 | C02 | N04 | O03 | 177.8° | 180.0° |
| C01 | C02 | N04 | C12 | 175.3° | 174.9° |
| 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 | 179.9° | 180.0° |
| C02 | N04 | C12 | C11 | 5.6° | 0.1° |
| N04 | C02 | C01 | H1 | 177.7° | 95.0° |
| N04 | C02 | C01 | H2 | 57.7° | 25.0° |
| N04 | C02 | C01 | H3 | 62.3° | 145.1° |
| C02 | N04 | C05 | H4 | 52.9° | 61.1° |
| C02 | N04 | C05 | H5 | 68.5° | 60.9° |
| C12 | N04 | C02 | O03 | 7.0° | 5.1° |
| N04 | C12 | C07 | C11 | 174.6° | 180.0° |
| N04 | C12 | C07 | C08 | 176.6° | 180.0° |
| N04 | C12 | C11 | C10 | 175.6° | 180.0° |
| C12 | N04 | C05 | H4 | 134.9° | 118.9° |
| C12 | N04 | C05 | H5 | 103.7° | 119.1° |
| N04 | C12 | C11 | H9 | 4.4° | 0.0° |
| O03 | C02 | C01 | H1 | 0.0° | 85.0° |
| O03 | C02 | C01 | H2 | 120.0° | 155.0° |
| O03 | C02 | C01 | H3 | 120.0° | 35.0° |
| C12 | C07 | C08 | CL14 | 178.7° | 179.9° |
| C12 | C07 | C08 | C09 | 0.7° | 0.0° |
| C07 | C12 | C11 | C10 | 2.1° | 0.0° |
| C12 | C07 | C06 | H6 | 132.1° | 118.7° |
| C12 | C07 | C06 | H7 | 106.0° | 118.8° |
| C07 | C12 | C11 | H9 | 177.9° | 180.0° |
| C07 | C08 | CL14 | C09 | 179.4° | 180.0° |
| C08 | C07 | C12 | C11 | 2.0° | 0.0° |
| C07 | C08 | C09 | C10 | 0.6° | 0.0° |
| C07 | C08 | C09 | CL13 | 179.5° | 179.9° |
| C08 | C07 | C06 | H6 | 48.2° | 61.2° |
| C08 | C07 | C06 | H7 | 73.8° | 61.2° |
| CL14 | C08 | C09 | C10 | 180.0° | 179.9° |
| CL14 | C08 | C09 | CL13 | 1.1° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.7° | 0.0° |
| C12 | C11 | C10 | H8 | 179.3° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.0° |
| C08 | C09 | C10 | CL13 | 178.8° | 179.9° |
| C08 | C09 | C10 | H8 | 179.4° | 180.0° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C11 | C10 | C09 | CL13 | 179.3° | 179.9° |
| C09 | C10 | C11 | H9 | 179.3° | 180.0° |
| CL13 | C09 | C10 | H8 | 0.6° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H6 | 105.0° | 122.4° |
| H4 | C05 | C06 | H7 | 17.0° | 0.1° |
| H5 | C05 | C06 | H6 | 16.4° | 0.2° |
| H5 | C05 | C06 | H7 | 138.4° | 122.2° |
| H8 | C10 | C11 | H9 | 0.7° | 0.0° |
