R9G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | sing | 1.54Å | 1.50Å | |
| C11 | N | sing | 1.47Å | 1.48Å | |
| C10 | C9 | sing | 1.55Å | 1.55Å | |
| C7 | N | sing | 1.35Å | 1.35Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.1° | 120.2° |
| C2 | C3 | C4 | 120.4° | 120.2° |
| C2 | C3 | H11 | 119.8° | 119.9° |
| C3 | C2 | H12 | 120.5° | 119.9° |
| C2 | C1 | O | 114.8° | 119.9° |
| C2 | C1 | C6 | 121.2° | 120.1° |
| C1 | C2 | H12 | 120.5° | 119.9° |
| C1 | O | C | 118.0° | 117.0° |
| O | C1 | C6 | 124.0° | 120.0° |
| O | C | H13 | 109.5° | 109.5° |
| O | C | H14 | 109.5° | 109.5° |
| O | C | H15 | 109.5° | 109.4° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H1 | 119.8° | 120.0° |
| C4 | C3 | H11 | 119.8° | 119.9° |
| C1 | C6 | C5 | 119.4° | 119.7° |
| C1 | C6 | H2 | 120.3° | 120.1° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C4 | C5 | C7 | 123.2° | 120.1° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C6 | C5 | C7 | 117.3° | 120.1° |
| C5 | C6 | H2 | 120.3° | 120.1° |
| C5 | C7 | N | 117.4° | 120.0° |
| C5 | C7 | O1 | 120.3° | 120.0° |
| C10 | C11 | N | 101.6° | 107.4° |
| C11 | C10 | C9 | 101.0° | 102.9° |
| C11 | C10 | H7 | 111.5° | 110.8° |
| C11 | C10 | H8 | 111.5° | 110.9° |
| C10 | C11 | H9 | 111.4° | 109.9° |
| C10 | C11 | H10 | 111.4° | 109.8° |
| C11 | N | C7 | 125.6° | 125.7° |
| C11 | N | C8 | 110.8° | 108.5° |
| N | C11 | H9 | 111.4° | 109.9° |
| N | C11 | H10 | 111.4° | 109.9° |
| C10 | C9 | C8 | 100.2° | 101.6° |
| C10 | C9 | H5 | 111.7° | 111.0° |
| C10 | C9 | H6 | 111.7° | 111.0° |
| C9 | C10 | H7 | 111.5° | 110.7° |
| C9 | C10 | H8 | 111.5° | 110.7° |
| N | C7 | O1 | 122.3° | 120.0° |
| C7 | N | C8 | 123.5° | 125.8° |
| N | C8 | C9 | 103.1° | 104.9° |
| N | C8 | H3 | 111.0° | 110.4° |
| N | C8 | H4 | 111.0° | 110.4° |
| C9 | C8 | H3 | 111.0° | 110.4° |
| C9 | C8 | H4 | 111.0° | 110.3° |
| C8 | C9 | H5 | 111.7° | 111.0° |
| C8 | C9 | H6 | 111.8° | 111.0° |
| H3 | C8 | H4 | 109.5° | 110.3° |
| H5 | C9 | H6 | 109.5° | 110.9° |
| H7 | C10 | H8 | 109.5° | 110.7° |
| H9 | C11 | H10 | 109.5° | 110.0° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H12 | 180.0° | 179.5° |
| C3 | C2 | C1 | O | 177.8° | 180.0° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 2.0° | 0.8° |
| C2 | C3 | C4 | C5 | 1.7° | 0.1° |
| C2 | C3 | C4 | H1 | 178.3° | 179.7° |
| C2 | C1 | O | C6 | 179.7° | 179.2° |
| C2 | C1 | O | C | 179.8° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C6 | C5 | 1.9° | 0.6° |
| C2 | C1 | C6 | H2 | 178.1° | 179.5° |
| C1 | C2 | C3 | H11 | 179.8° | 179.4° |
| O | C1 | C6 | C5 | 177.8° | 179.7° |
| O | C1 | C6 | H2 | 2.1° | 0.3° |
| O | C1 | C2 | H12 | 2.2° | 0.5° |
| C1 | O | C | H13 | 180.0° | 60.0° |
| C1 | O | C | H14 | 60.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 180.0° |
| C | O | C1 | C6 | 0.5° | 179.2° |
| O | C | H13 | H14 | 120.0° | 120.0° |
| O | C | H13 | H15 | 120.0° | 120.0° |
| O | C | H14 | H15 | 120.0° | 119.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.8° | 0.3° |
| C3 | C4 | C5 | C7 | 176.6° | 179.7° |
| C4 | C3 | C2 | H12 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 178.5° | 180.0° |
| C6 | C1 | C2 | H12 | 178.0° | 179.7° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C4 | C5 | C7 | N | 51.8° | 153.0° |
| C4 | C5 | C7 | O1 | 127.9° | 27.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H11 | 178.3° | 180.0° |
| C6 | C5 | C7 | N | 129.8° | 27.0° |
| C6 | C5 | C7 | O1 | 50.5° | 152.9° |
| C6 | C5 | C4 | H1 | 178.2° | 180.0° |
| C5 | C7 | N | C11 | 5.1° | 176.3° |
| C5 | C7 | N | O1 | 179.7° | 180.0° |
| C5 | C7 | N | C8 | 169.9° | 3.7° |
| C7 | C5 | C4 | H1 | 3.4° | 0.1° |
| C7 | C5 | C6 | H2 | 1.5° | 0.0° |
| C10 | C11 | N | H9 | 118.7° | 119.4° |
| C10 | C11 | N | H10 | 118.7° | 119.4° |
| C11 | C10 | C9 | H7 | 118.6° | 118.4° |
| C11 | C10 | C9 | H8 | 118.6° | 118.6° |
| C10 | C11 | N | C7 | 164.5° | 179.0° |
| C10 | C11 | N | C8 | 19.9° | 1.1° |
| C11 | C10 | C9 | C8 | 47.9° | 35.5° |
| C11 | C10 | C9 | H5 | 70.6° | 82.6° |
| C11 | C10 | C9 | H6 | 166.4° | 153.6° |
| C11 | C10 | H7 | H8 | 123.9° | 123.4° |
| C10 | C11 | H9 | H10 | 123.7° | 121.0° |
| N | C11 | C10 | C9 | 41.1° | 22.2° |
| C11 | N | C7 | C8 | 175.0° | 179.9° |
| C11 | N | C7 | O1 | 175.2° | 3.7° |
| C11 | N | C8 | C9 | 10.3° | 24.2° |
| C11 | N | C8 | H3 | 108.7° | 94.8° |
| C11 | N | C8 | H4 | 129.3° | 143.0° |
| N | C11 | C10 | H7 | 159.7° | 140.5° |
| N | C11 | C10 | H8 | 77.5° | 96.2° |
| N | C11 | H9 | H10 | 123.7° | 121.1° |
| C10 | C9 | C8 | N | 35.0° | 37.1° |
| C10 | C9 | C8 | H5 | 118.5° | 118.0° |
| C10 | C9 | C8 | H6 | 118.5° | 118.1° |
| C10 | C9 | C8 | H3 | 83.9° | 81.9° |
| C10 | C9 | C8 | H4 | 154.0° | 156.0° |
| C10 | C9 | H5 | H6 | 124.3° | 123.9° |
| C9 | C10 | H7 | H8 | 123.9° | 123.1° |
| C9 | C10 | C11 | H9 | 159.8° | 97.3° |
| C9 | C10 | C11 | H10 | 77.6° | 141.7° |
| C7 | N | C8 | C9 | 165.3° | 155.9° |
| C7 | N | C8 | H3 | 75.7° | 85.2° |
| C7 | N | C8 | H4 | 46.4° | 37.0° |
| C7 | N | C11 | H9 | 45.8° | 59.6° |
| C7 | N | C11 | H10 | 76.8° | 61.6° |
| O1 | C7 | N | C8 | 9.7° | 176.2° |
| N | C8 | C9 | H3 | 119.0° | 118.9° |
| N | C8 | C9 | H4 | 119.0° | 118.9° |
| N | C8 | H3 | H4 | 122.9° | 122.3° |
| N | C8 | C9 | H5 | 83.4° | 81.0° |
| N | C8 | C9 | H6 | 153.5° | 155.2° |
| C8 | N | C11 | H9 | 138.7° | 120.5° |
| C8 | N | C11 | H10 | 98.8° | 118.4° |
| C9 | C8 | H3 | H4 | 123.0° | 122.2° |
| C8 | C9 | H5 | H6 | 124.4° | 123.9° |
| C8 | C9 | C10 | H7 | 166.5° | 153.9° |
| C8 | C9 | C10 | H8 | 70.7° | 83.1° |
| H1 | C4 | C3 | H11 | 1.7° | 0.3° |
| H3 | C8 | C9 | H5 | 157.6° | 160.1° |
| H3 | C8 | C9 | H6 | 34.5° | 36.2° |
| H4 | C8 | C9 | H5 | 35.5° | 38.0° |
| H4 | C8 | C9 | H6 | 87.5° | 85.9° |
| H5 | C9 | C10 | H7 | 48.0° | 35.8° |
| H5 | C9 | C10 | H8 | 170.8° | 158.9° |
| H6 | C9 | C10 | H7 | 75.0° | 88.0° |
| H6 | C9 | C10 | H8 | 47.8° | 35.0° |
| H7 | C10 | C11 | H9 | 81.6° | 21.1° |
| H7 | C10 | C11 | H10 | 41.0° | 100.0° |
| H8 | C10 | C11 | H9 | 41.2° | 144.4° |
| H8 | C10 | C11 | H10 | 163.8° | 23.3° |
| H11 | C3 | C2 | H12 | 0.2° | 0.1° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
