R9Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | C10 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.46Å | 1.45Å | |
| C8 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.39Å | 1.40Å | |
| N | C | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 106.5° | 108.0° |
| C2 | C3 | C4 | 111.4° | 109.7° |
| C2 | C3 | H9 | 109.0° | 109.4° |
| C2 | C3 | H10 | 109.0° | 109.4° |
| C3 | C2 | H11 | 110.2° | 109.8° |
| C3 | C2 | H12 | 110.2° | 109.8° |
| C2 | C1 | N | 109.8° | 108.6° |
| C1 | C2 | H11 | 110.2° | 109.7° |
| C1 | C2 | H12 | 110.2° | 109.8° |
| C2 | C1 | H13 | 109.4° | 109.6° |
| C2 | C1 | H14 | 109.4° | 109.6° |
| N1 | C10 | C8 | 111.8° | 109.5° |
| C10 | N1 | H2 | 109.5° | 111.0° |
| C10 | N1 | H3 | 109.5° | 111.0° |
| N1 | C10 | H7 | 108.9° | 109.5° |
| N1 | C10 | H8 | 108.9° | 109.4° |
| C3 | C4 | C9 | 120.5° | 118.1° |
| C3 | C4 | C5 | 120.3° | 122.0° |
| C4 | C3 | H9 | 109.0° | 109.5° |
| C4 | C3 | H10 | 109.0° | 109.5° |
| C9 | C4 | C5 | 119.0° | 119.9° |
| C4 | C9 | C8 | 121.8° | 120.5° |
| C4 | C9 | H6 | 119.1° | 119.8° |
| C4 | C5 | N | 121.9° | 122.9° |
| C4 | C5 | C6 | 119.6° | 119.4° |
| C9 | C8 | C10 | 121.2° | 120.1° |
| C9 | C8 | C7 | 117.8° | 119.9° |
| C8 | C9 | H6 | 119.1° | 119.7° |
| C1 | N | C5 | 115.1° | 113.1° |
| C1 | N | C | 115.0° | 111.0° |
| N | C1 | H13 | 109.4° | 109.6° |
| N | C1 | H14 | 109.4° | 109.6° |
| C10 | C8 | C7 | 121.0° | 120.0° |
| C8 | C10 | H7 | 108.9° | 109.5° |
| C8 | C10 | H8 | 108.9° | 109.5° |
| C8 | C7 | C6 | 121.3° | 119.9° |
| C8 | C7 | H5 | 119.4° | 120.1° |
| C5 | N | C | 120.9° | 111.0° |
| N | C5 | C6 | 118.4° | 117.6° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.5° |
| N | C | H17 | 109.5° | 109.4° |
| C5 | C6 | C7 | 120.4° | 120.4° |
| C5 | C6 | H1 | 119.8° | 119.8° |
| C7 | C6 | H1 | 119.8° | 119.7° |
| C6 | C7 | H5 | 119.3° | 120.0° |
| H2 | N1 | H3 | 109.4° | 111.0° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.4° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.8° |
| H13 | C1 | H14 | 109.5° | 109.7° |
| H15 | C | H16 | 109.4° | 109.5° |
| H15 | C | H17 | 109.4° | 109.5° |
| H16 | C | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H11 | 119.5° | 119.6° |
| C3 | C2 | C1 | H12 | 119.6° | 119.7° |
| C2 | C3 | C4 | H9 | 120.3° | 120.0° |
| C2 | C3 | C4 | H10 | 120.3° | 120.0° |
| C2 | C3 | C4 | C9 | 159.8° | 164.4° |
| C2 | C3 | C4 | C5 | 14.6° | 15.9° |
| C3 | C2 | C1 | N | 67.7° | 68.2° |
| C2 | C3 | H9 | H10 | 119.1° | 119.8° |
| C3 | C2 | H11 | H12 | 121.4° | 120.8° |
| C3 | C2 | C1 | H13 | 172.3° | 172.1° |
| C3 | C2 | C1 | H14 | 52.3° | 51.6° |
| C1 | C2 | C3 | C4 | 48.3° | 47.3° |
| C2 | C1 | N | H13 | 120.0° | 119.8° |
| C2 | C1 | N | H14 | 120.1° | 119.7° |
| C2 | C1 | N | C5 | 51.1° | 53.5° |
| C2 | C1 | N | C | 161.4° | 179.0° |
| C1 | C2 | C3 | H9 | 72.1° | 167.4° |
| C1 | C2 | C3 | H10 | 168.6° | 72.8° |
| C1 | C2 | H11 | H12 | 121.4° | 120.7° |
| C2 | C1 | H13 | H14 | 119.8° | 120.4° |
| N1 | C10 | C8 | C9 | 102.9° | 90.0° |
| N1 | C10 | C8 | H7 | 120.4° | 120.0° |
| N1 | C10 | C8 | H8 | 120.3° | 120.0° |
| N1 | C10 | C8 | C7 | 77.7° | 90.0° |
| C10 | N1 | H2 | H3 | 120.0° | 124.0° |
| N1 | C10 | H7 | H8 | 118.9° | 119.9° |
| C3 | C4 | C9 | C5 | 174.5° | 179.6° |
| C3 | C4 | C9 | C8 | 172.9° | 179.4° |
| C3 | C4 | C5 | N | 4.0° | 1.3° |
| C3 | C4 | C5 | C6 | 173.4° | 179.2° |
| C3 | C4 | C9 | H6 | 7.1° | 0.7° |
| C4 | C3 | H9 | H10 | 119.1° | 120.0° |
| C4 | C3 | C2 | H11 | 71.3° | 72.3° |
| C4 | C3 | C2 | H12 | 167.8° | 166.9° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C4 | C9 | C8 | C10 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 0.7° | 0.1° |
| C9 | C4 | C5 | N | 178.5° | 179.1° |
| C9 | C4 | C5 | C6 | 1.1° | 0.5° |
| C9 | C4 | C3 | H9 | 79.9° | 44.4° |
| C9 | C4 | C3 | H10 | 39.4° | 75.5° |
| C5 | C4 | C9 | C8 | 1.6° | 0.3° |
| C4 | C5 | N | C1 | 14.3° | 20.6° |
| C4 | C5 | N | C6 | 177.4° | 179.6° |
| C4 | C5 | N | C | 159.8° | 146.1° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H1 | 179.8° | 179.7° |
| C5 | C4 | C9 | H6 | 178.4° | 179.7° |
| C5 | C4 | C3 | H9 | 105.7° | 136.0° |
| C5 | C4 | C3 | H10 | 135.0° | 104.1° |
| C9 | C8 | C10 | C7 | 179.4° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.3° |
| C9 | C8 | C7 | H5 | 179.3° | 179.9° |
| C9 | C8 | C10 | H7 | 17.5° | 150.0° |
| C9 | C8 | C10 | H8 | 136.8° | 30.0° |
| C1 | N | C5 | C | 145.5° | 125.5° |
| C1 | N | C5 | C6 | 168.3° | 159.8° |
| N | C1 | C2 | H11 | 51.8° | 51.4° |
| N | C1 | C2 | H12 | 172.7° | 172.2° |
| N | C1 | H13 | H14 | 119.8° | 120.4° |
| C1 | N | C | H15 | 180.0° | 67.8° |
| C1 | N | C | H16 | 60.0° | 172.1° |
| C1 | N | C | H17 | 60.0° | 52.1° |
| C10 | C8 | C7 | C6 | 178.7° | 179.8° |
| C8 | C10 | N1 | H2 | 180.0° | 56.0° |
| C8 | C10 | N1 | H3 | 60.0° | 180.0° |
| C10 | C8 | C7 | H5 | 1.3° | 0.0° |
| C10 | C8 | C9 | H6 | 0.1° | 0.0° |
| C8 | C10 | H7 | H8 | 118.9° | 120.0° |
| C8 | C7 | C6 | C5 | 1.2° | 0.1° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 178.8° | 179.9° |
| C7 | C8 | C9 | H6 | 179.3° | 179.9° |
| C7 | C8 | C10 | H7 | 162.0° | 30.1° |
| C7 | C8 | C10 | H8 | 42.7° | 150.1° |
| N | C5 | C6 | C7 | 177.3° | 179.3° |
| N | C5 | C6 | H1 | 2.7° | 0.7° |
| C5 | N | C1 | H13 | 171.1° | 173.3° |
| C5 | N | C1 | H14 | 69.0° | 66.2° |
| C5 | N | C | H15 | 34.5° | 58.8° |
| C5 | N | C | H16 | 154.5° | 61.2° |
| C5 | N | C | H17 | 85.5° | 178.8° |
| C | N | C5 | C6 | 22.8° | 34.3° |
| C | N | C1 | H13 | 41.3° | 61.2° |
| C | N | C1 | H14 | 78.6° | 59.3° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| N | C | H15 | H17 | 120.0° | 120.0° |
| N | C | H16 | H17 | 120.0° | 120.0° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 178.8° | 180.0° |
| H1 | C6 | C7 | H5 | 1.2° | 0.0° |
| H2 | N1 | C10 | H7 | 59.7° | 176.0° |
| H2 | N1 | C10 | H8 | 59.7° | 64.0° |
| H3 | N1 | C10 | H7 | 60.3° | 60.0° |
| H3 | N1 | C10 | H8 | 179.6° | 60.0° |
| H9 | C3 | C2 | H11 | 168.4° | 47.8° |
| H9 | C3 | C2 | H12 | 47.5° | 73.0° |
| H10 | C3 | C2 | H11 | 49.0° | 167.6° |
| H10 | C3 | C2 | H12 | 71.9° | 46.8° |
| H11 | C2 | C1 | H13 | 68.2° | 68.3° |
| H11 | C2 | C1 | H14 | 171.9° | 171.2° |
| H12 | C2 | C1 | H13 | 52.7° | 52.4° |
| H12 | C2 | C1 | H14 | 67.2° | 68.1° |
| H15 | C | H16 | H17 | 119.9° | 120.0° |
