UWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.55Å | 1.50Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| N | C3 | doub | 1.31Å | 1.36Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | C9 | sing | 1.54Å | 1.54Å | |
| N1 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 105.5° | 102.7° |
| C7 | C6 | C5 | 105.5° | 104.2° |
| C7 | C6 | H3 | 110.5° | 110.5° |
| C7 | C6 | H4 | 110.5° | 110.6° |
| C6 | C7 | H5 | 110.5° | 110.7° |
| C6 | C7 | H6 | 110.5° | 110.8° |
| C7 | C8 | C9 | 105.0° | 104.2° |
| C8 | C7 | H5 | 110.5° | 110.8° |
| C8 | C7 | H6 | 110.4° | 110.8° |
| C7 | C8 | H7 | 110.6° | 110.5° |
| C7 | C8 | H8 | 110.5° | 110.4° |
| C6 | C5 | N1 | 108.5° | 110.1° |
| C6 | C5 | C9 | 104.7° | 106.6° |
| C6 | C5 | H2 | 110.5° | 110.1° |
| C5 | C6 | H3 | 110.5° | 110.6° |
| C5 | C6 | H4 | 110.5° | 110.5° |
| C3 | N | N1 | 105.3° | 108.2° |
| N | C3 | C2 | 110.0° | 108.3° |
| N | C3 | H14 | 125.0° | 125.9° |
| N | N1 | C5 | 120.4° | 126.1° |
| N | N1 | C4 | 112.4° | 107.9° |
| C3 | C2 | C1 | 127.4° | 126.1° |
| C3 | C2 | C4 | 106.3° | 107.9° |
| C2 | C3 | H14 | 125.0° | 125.9° |
| O | C1 | C2 | 112.6° | 109.5° |
| O | C1 | C | 115.2° | 109.4° |
| C1 | O | H12 | 109.5° | 114.0° |
| O | C1 | H13 | 106.4° | 109.5° |
| C8 | C9 | C5 | 107.7° | 106.6° |
| C9 | C8 | H7 | 110.6° | 110.5° |
| C9 | C8 | H8 | 110.6° | 110.5° |
| C8 | C9 | H15 | 109.9° | 110.0° |
| C8 | C9 | H16 | 109.9° | 110.0° |
| N1 | C5 | C9 | 111.1° | 110.0° |
| C5 | N1 | C4 | 127.0° | 126.0° |
| N1 | C5 | H2 | 111.5° | 110.0° |
| C9 | C5 | H2 | 110.4° | 110.0° |
| C5 | C9 | H15 | 109.9° | 110.0° |
| C5 | C9 | H16 | 109.9° | 110.1° |
| N1 | C4 | C2 | 105.9° | 107.7° |
| N1 | C4 | H1 | 127.1° | 126.1° |
| C1 | C2 | C4 | 126.1° | 126.0° |
| C2 | C1 | C | 110.7° | 109.5° |
| C2 | C1 | H13 | 105.8° | 109.5° |
| C2 | C4 | H1 | 127.0° | 126.1° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C | C1 | H13 | 105.3° | 109.4° |
| H3 | C6 | H4 | 109.4° | 110.4° |
| H5 | C7 | H6 | 109.5° | 110.8° |
| H7 | C8 | H8 | 109.5° | 110.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H5 | 119.4° | 118.3° |
| C6 | C7 | C8 | H6 | 119.4° | 118.3° |
| C7 | C6 | C5 | H3 | 119.4° | 118.7° |
| C7 | C6 | C5 | H4 | 119.4° | 118.8° |
| C6 | C7 | C8 | C9 | 31.4° | 38.0° |
| C7 | C6 | C5 | N1 | 94.9° | 95.7° |
| C7 | C6 | C5 | C9 | 23.7° | 23.7° |
| C7 | C6 | C5 | H2 | 142.6° | 142.9° |
| C7 | C6 | H3 | H4 | 121.8° | 122.6° |
| C6 | C7 | H5 | H6 | 121.9° | 123.3° |
| C6 | C7 | C8 | H7 | 87.9° | 80.7° |
| C6 | C7 | C8 | H8 | 150.7° | 156.7° |
| C8 | C7 | C6 | C5 | 34.5° | 38.0° |
| C7 | C8 | C9 | H7 | 119.3° | 118.7° |
| C7 | C8 | C9 | H8 | 119.3° | 118.6° |
| C7 | C8 | C9 | C5 | 16.3° | 23.6° |
| C8 | C7 | C6 | H3 | 153.9° | 80.8° |
| C8 | C7 | C6 | H4 | 84.8° | 156.7° |
| C8 | C7 | H5 | H6 | 121.8° | 123.4° |
| C7 | C8 | H7 | H8 | 122.0° | 122.6° |
| C7 | C8 | C9 | H15 | 136.0° | 95.7° |
| C7 | C8 | C9 | H16 | 103.4° | 142.9° |
| C6 | C5 | N1 | N | 54.7° | 148.1° |
| C6 | C5 | C9 | C8 | 4.4° | 0.0° |
| C6 | C5 | N1 | C9 | 114.5° | 117.2° |
| C6 | C5 | N1 | H2 | 121.8° | 121.5° |
| C6 | C5 | C9 | H2 | 118.9° | 119.3° |
| C6 | C5 | N1 | C4 | 119.7° | 32.1° |
| C5 | C6 | H3 | H4 | 121.8° | 122.6° |
| C5 | C6 | C7 | H5 | 153.9° | 156.3° |
| C5 | C6 | C7 | H6 | 84.8° | 80.4° |
| C6 | C5 | C9 | H15 | 115.3° | 119.3° |
| C6 | C5 | C9 | H16 | 124.1° | 119.2° |
| N | C3 | C2 | H14 | 180.0° | 179.8° |
| C3 | N | N1 | C5 | 173.6° | 179.8° |
| C3 | N | N1 | C4 | 1.6° | 0.0° |
| N | C3 | C2 | C1 | 174.9° | 180.0° |
| N | C3 | C2 | C4 | 1.0° | 0.4° |
| N1 | N | C3 | C2 | 0.3° | 0.3° |
| N | N1 | C5 | C4 | 174.4° | 179.8° |
| N | N1 | C5 | C9 | 169.3° | 94.7° |
| N | N1 | C4 | C2 | 2.2° | 0.3° |
| N | N1 | C4 | H1 | 177.8° | 179.8° |
| N | N1 | C5 | H2 | 67.1° | 26.6° |
| N1 | N | C3 | H14 | 179.7° | 180.0° |
| C3 | C2 | C1 | O | 16.2° | 35.4° |
| C3 | C2 | C4 | N1 | 1.9° | 0.4° |
| C3 | C2 | C1 | C4 | 175.2° | 179.5° |
| C3 | C2 | C1 | C | 114.3° | 84.6° |
| C3 | C2 | C4 | H1 | 178.1° | 179.6° |
| C3 | C2 | C1 | H13 | 132.1° | 155.5° |
| O | C1 | C2 | C | 130.6° | 120.0° |
| O | C1 | C2 | H13 | 115.8° | 120.1° |
| O | C1 | C2 | C4 | 158.9° | 145.1° |
| O | C1 | C | H13 | 116.9° | 120.0° |
| O | C1 | C | H9 | 180.0° | 60.0° |
| O | C1 | C | H10 | 60.0° | 180.0° |
| O | C1 | C | H11 | 60.0° | 60.0° |
| C8 | C9 | C5 | N1 | 112.4° | 119.3° |
| C8 | C9 | C5 | H15 | 119.7° | 119.3° |
| C8 | C9 | C5 | H16 | 119.7° | 119.3° |
| C8 | C9 | C5 | H2 | 123.3° | 119.4° |
| C9 | C8 | C7 | H5 | 150.7° | 156.2° |
| C9 | C8 | C7 | H6 | 88.0° | 80.4° |
| C9 | C8 | H7 | H8 | 122.1° | 122.6° |
| C8 | C9 | H15 | H16 | 120.8° | 121.4° |
| N1 | C5 | C9 | H2 | 124.2° | 121.3° |
| C5 | N1 | C4 | C2 | 172.5° | 180.0° |
| C5 | N1 | C4 | H1 | 7.5° | 0.0° |
| N1 | C5 | C6 | H3 | 24.5° | 145.7° |
| N1 | C5 | C6 | H4 | 145.7° | 23.1° |
| N1 | C5 | C9 | H15 | 127.9° | 0.0° |
| N1 | C5 | C9 | H16 | 7.3° | 121.4° |
| C9 | C5 | N1 | C4 | 5.1° | 85.1° |
| C9 | C5 | C6 | H3 | 143.1° | 95.0° |
| C9 | C5 | C6 | H4 | 95.7° | 142.4° |
| C5 | C9 | C8 | H7 | 103.0° | 95.1° |
| C5 | C9 | C8 | H8 | 135.6° | 142.3° |
| C5 | C9 | H15 | H16 | 120.8° | 121.5° |
| N1 | C4 | C2 | C1 | 174.1° | 180.0° |
| N1 | C4 | C2 | H1 | 180.0° | 180.0° |
| C4 | N1 | C5 | H2 | 118.5° | 153.6° |
| C2 | C1 | C | H13 | 113.9° | 120.0° |
| C1 | C2 | C4 | H1 | 5.9° | 0.0° |
| C2 | C1 | C | H9 | 50.8° | 60.0° |
| C2 | C1 | C | H10 | 170.8° | 60.0° |
| C2 | C1 | C | H11 | 69.2° | 180.0° |
| C2 | C1 | O | H12 | 180.0° | 60.0° |
| C1 | C2 | C3 | H14 | 5.1° | 0.2° |
| C4 | C2 | C1 | C | 70.5° | 95.0° |
| C4 | C2 | C1 | H13 | 43.1° | 25.0° |
| C4 | C2 | C3 | H14 | 179.0° | 179.8° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | O | H12 | 51.7° | 60.0° |
| H2 | C5 | C6 | H3 | 98.0° | 24.2° |
| H2 | C5 | C6 | H4 | 23.2° | 98.3° |
| H2 | C5 | C9 | H15 | 3.6° | 121.4° |
| H2 | C5 | C9 | H16 | 117.0° | 0.1° |
| H3 | C6 | C7 | H5 | 86.7° | 37.5° |
| H3 | C6 | C7 | H6 | 34.6° | 160.9° |
| H4 | C6 | C7 | H5 | 34.5° | 85.0° |
| H4 | C6 | C7 | H6 | 155.8° | 38.4° |
| H5 | C7 | C8 | H7 | 31.5° | 37.5° |
| H5 | C7 | C8 | H8 | 89.9° | 85.1° |
| H6 | C7 | C8 | H7 | 152.7° | 160.9° |
| H6 | C7 | C8 | H8 | 31.3° | 38.3° |
| H7 | C8 | C9 | H15 | 16.7° | 145.6° |
| H7 | C8 | C9 | H16 | 137.3° | 24.2° |
| H8 | C8 | C9 | H15 | 104.7° | 23.0° |
| H8 | C8 | C9 | H16 | 15.9° | 98.4° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
| H9 | C | C1 | H13 | 63.1° | NaN° |
| H10 | C | C1 | H13 | 56.9° | 60.0° |
| H11 | C | C1 | H13 | 176.9° | 60.0° |
| H12 | O | C1 | H13 | 64.6° | 180.0° |
