RGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.54Å | 1.51Å | |
| C05 | C06 | sing | 1.54Å | 1.52Å | |
| C05 | N13 | sing | 1.48Å | 1.31Å | |
| C04 | C03 | sing | 1.55Å | 1.65Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.52Å | 1.52Å | |
| N13 | C02 | sing | 1.35Å | 1.46Å | |
| N13 | C12 | sing | 1.41Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.17Å | |
| C07 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | 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 | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 118.6° | 111.7° |
| C04 | C05 | N13 | 100.8° | 104.8° |
| C05 | C04 | C03 | 99.9° | 100.9° |
| C05 | C04 | H3 | 111.8° | 111.1° |
| C05 | C04 | H4 | 111.8° | 111.1° |
| C04 | C05 | H5 | 111.5° | 112.2° |
| C06 | C05 | N13 | 98.8° | 102.5° |
| C05 | C06 | C07 | 104.2° | 102.3° |
| C06 | C05 | H5 | 111.3° | 112.2° |
| C05 | C06 | H6 | 110.8° | 110.8° |
| C05 | C06 | H7 | 110.8° | 110.8° |
| C05 | N13 | C02 | 119.5° | 109.9° |
| C05 | N13 | C12 | 120.7° | 106.3° |
| N13 | C05 | H5 | 115.0° | 112.8° |
| C04 | C03 | C02 | 99.0° | 104.2° |
| C04 | C03 | H1 | 112.0° | 110.5° |
| C04 | C03 | H2 | 112.0° | 110.6° |
| C03 | C04 | H3 | 111.8° | 111.1° |
| C03 | C04 | H4 | 111.8° | 111.2° |
| C03 | C02 | N13 | 100.8° | 110.2° |
| C03 | C02 | O01 | 133.5° | 124.9° |
| C02 | C03 | H1 | 112.0° | 110.5° |
| C02 | C03 | H2 | 112.0° | 110.5° |
| C06 | C07 | C12 | 109.5° | 108.1° |
| C06 | C07 | C08 | 130.7° | 131.7° |
| C07 | C06 | H6 | 110.8° | 110.8° |
| C07 | C06 | H7 | 110.8° | 110.8° |
| C02 | N13 | C12 | 119.8° | 143.6° |
| N13 | C02 | O01 | 125.7° | 124.9° |
| N13 | C12 | C07 | 99.9° | 110.1° |
| N13 | C12 | C11 | 139.9° | 130.4° |
| C12 | C07 | C08 | 119.8° | 120.3° |
| C07 | C12 | C11 | 120.1° | 119.4° |
| C07 | C08 | C09 | 120.1° | 120.1° |
| C07 | C08 | H8 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C09 | C08 | H8 | 120.0° | 119.9° |
| C08 | C09 | H9 | 119.9° | 120.0° |
| C11 | C10 | C09 | 120.6° | 120.2° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C10 | C09 | H9 | 119.9° | 120.0° |
| C09 | C10 | H10 | 119.7° | 119.9° |
| H1 | C03 | H2 | 109.5° | 110.4° |
| H3 | C04 | H4 | 109.5° | 111.0° |
| H6 | C06 | H7 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | N13 | 107.5° | 111.7° |
| C04 | C05 | C06 | H5 | 131.3° | 127.0° |
| C04 | C05 | N13 | H5 | 120.0° | 122.3° |
| C05 | C04 | C03 | H3 | 118.4° | 117.9° |
| C05 | C04 | C03 | H4 | 118.4° | 117.9° |
| C05 | C04 | C03 | C02 | 40.8° | 26.0° |
| C04 | C05 | C06 | C07 | 130.4° | 139.2° |
| C04 | C05 | N13 | C02 | 29.7° | 26.0° |
| C04 | C05 | N13 | C12 | 149.3° | 149.8° |
| C05 | C04 | C03 | H1 | 77.5° | 144.7° |
| C05 | C04 | C03 | H2 | 159.1° | 92.7° |
| C05 | C04 | H3 | H4 | 124.5° | 124.2° |
| C04 | C05 | C06 | H6 | 11.2° | 21.0° |
| C04 | C05 | C06 | H7 | 110.5° | 102.6° |
| C06 | C05 | N13 | H5 | 118.5° | 120.9° |
| C06 | C05 | C04 | C03 | 148.0° | 141.5° |
| C05 | C06 | C07 | H6 | 119.2° | 118.2° |
| C05 | C06 | C07 | H7 | 119.2° | 118.2° |
| C06 | C05 | N13 | C02 | 151.3° | 142.8° |
| C06 | C05 | N13 | C12 | 27.8° | 33.0° |
| C05 | C06 | C07 | C12 | 14.1° | 13.3° |
| C05 | C06 | C07 | C08 | 166.1° | 166.4° |
| C06 | C05 | C04 | H3 | 93.6° | 23.6° |
| C06 | C05 | C04 | H4 | 29.6° | 100.6° |
| C05 | C06 | H6 | H7 | 122.4° | 123.5° |
| N13 | C05 | C04 | C03 | 41.7° | 31.2° |
| C05 | N13 | C02 | C03 | 1.8° | 8.7° |
| N13 | C05 | C06 | C07 | 22.9° | 27.5° |
| C05 | N13 | C02 | C12 | 179.1° | 173.2° |
| C05 | N13 | C02 | O01 | 178.6° | 171.0° |
| C05 | N13 | C12 | C07 | 19.6° | 26.0° |
| C05 | N13 | C12 | C11 | 163.7° | 158.1° |
| N13 | C05 | C04 | H3 | 160.1° | 86.7° |
| N13 | C05 | C04 | H4 | 76.8° | 149.1° |
| N13 | C05 | C06 | H6 | 96.2° | 90.7° |
| N13 | C05 | C06 | H7 | 142.1° | 145.7° |
| C04 | C03 | C02 | H1 | 118.3° | 118.7° |
| C04 | C03 | C02 | H2 | 118.3° | 118.8° |
| C04 | C03 | C02 | N13 | 24.3° | 11.9° |
| C04 | C03 | C02 | O01 | 155.3° | 168.4° |
| C04 | C03 | H1 | H2 | 124.9° | 122.6° |
| C03 | C04 | H3 | H4 | 124.4° | 124.3° |
| C03 | C04 | C05 | H5 | 80.8° | 91.5° |
| C03 | C02 | N13 | O01 | 179.6° | 179.7° |
| C03 | C02 | N13 | C12 | 177.3° | 164.5° |
| C02 | C03 | H1 | H2 | 124.9° | 122.5° |
| C02 | C03 | C04 | H3 | 159.2° | 91.8° |
| C02 | C03 | C04 | H4 | 77.6° | 144.0° |
| C06 | C07 | C12 | N13 | 0.5° | 7.2° |
| C06 | C07 | C12 | C08 | 179.8° | 179.8° |
| C06 | C07 | C12 | C11 | 178.1° | 176.3° |
| C06 | C07 | C08 | C09 | 178.6° | 177.4° |
| C07 | C06 | C05 | H5 | 98.3° | 93.8° |
| C07 | C06 | H6 | H7 | 122.4° | 123.6° |
| C06 | C07 | C08 | H8 | 1.5° | 2.6° |
| C02 | N13 | C12 | C07 | 159.4° | 147.4° |
| C02 | N13 | C12 | C11 | 17.3° | 28.6° |
| N13 | C02 | C03 | H1 | 94.0° | 130.6° |
| N13 | C02 | C03 | H2 | 142.6° | 106.9° |
| C02 | N13 | C05 | H5 | 90.2° | 96.3° |
| C12 | N13 | C02 | O01 | 2.4° | 15.8° |
| N13 | C12 | C07 | C11 | 177.6° | 176.5° |
| N13 | C12 | C07 | C08 | 179.4° | 173.0° |
| N13 | C12 | C11 | C10 | 177.9° | 173.4° |
| C12 | N13 | C05 | H5 | 90.7° | 87.9° |
| N13 | C12 | C11 | H11 | 2.0° | 6.7° |
| O01 | C02 | C03 | H1 | 86.4° | 49.7° |
| O01 | C02 | C03 | H2 | 37.0° | 72.8° |
| C12 | C07 | C08 | C09 | 1.3° | 2.3° |
| C07 | C12 | C11 | C10 | 1.7° | 2.3° |
| C12 | C07 | C06 | H6 | 105.1° | 104.9° |
| C12 | C07 | C06 | H7 | 133.2° | 131.5° |
| C12 | C07 | C08 | H8 | 178.7° | 177.7° |
| C07 | C12 | C11 | H11 | 178.3° | 177.7° |
| C08 | C07 | C12 | C11 | 1.8° | 3.5° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.6° | 0.0° |
| C08 | C07 | C06 | H6 | 74.7° | 75.4° |
| C08 | C07 | C06 | H7 | 47.0° | 48.2° |
| C07 | C08 | C09 | H9 | 179.4° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 1.0° | 0.1° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 1.2° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C08 | C09 | C10 | H10 | 179.5° | 178.8° |
| C11 | C10 | C09 | H10 | 180.0° | 180.0° |
| C11 | C10 | C09 | H9 | 179.5° | 178.8° |
| C10 | C09 | C08 | H8 | 179.4° | 180.0° |
| C09 | C10 | C11 | H11 | 179.0° | 180.0° |
| H1 | C03 | C04 | H3 | 41.0° | 26.8° |
| H1 | C03 | C04 | H4 | 164.1° | 97.3° |
| H2 | C03 | C04 | H3 | 82.5° | 149.4° |
| H2 | C03 | C04 | H4 | 40.6° | 25.2° |
| H3 | C04 | C05 | H5 | 37.7° | 150.6° |
| H4 | C04 | C05 | H5 | 160.8° | 26.5° |
| H5 | C05 | C06 | H6 | 142.5° | 148.0° |
| H5 | C05 | C06 | H7 | 20.9° | 24.4° |
| H8 | C08 | C09 | H9 | 0.6° | 0.0° |
| H9 | C09 | C10 | H10 | 0.5° | 1.1° |
| H10 | C10 | C11 | H11 | 1.0° | 0.1° |
