GWY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.33Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.39Å | 1.44Å | |
| N | C | sing | 1.47Å | 1.50Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C2 | C5 | sing | 1.54Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.52Å | |
| C5 | O | sing | 1.43Å | 1.41Å | |
| C4 | O | sing | 1.44Å | 1.41Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C7 | 116.1° | 121.0° |
| N2 | C8 | C9 | 123.9° | 119.2° |
| N2 | C8 | H6 | 118.0° | 120.4° |
| N2 | C7 | N1 | 125.3° | 121.9° |
| N2 | C7 | H5 | 117.3° | 119.1° |
| C8 | C9 | CL | 114.3° | 120.9° |
| C8 | C9 | C6 | 116.3° | 118.3° |
| C9 | C8 | H6 | 118.0° | 120.4° |
| C7 | N1 | C6 | 119.2° | 120.7° |
| N1 | C7 | H5 | 117.3° | 119.0° |
| CL | C9 | C6 | 129.3° | 120.8° |
| C9 | C6 | N1 | 119.1° | 118.9° |
| C9 | C6 | N | 126.9° | 120.6° |
| N1 | C6 | N | 114.0° | 120.5° |
| C6 | N | C | 120.2° | 111.0° |
| C6 | N | C1 | 124.2° | 111.0° |
| C | N | C1 | 115.2° | 111.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.4° | 109.4° |
| N | C1 | C2 | 113.3° | 109.5° |
| N | C1 | H10 | 108.5° | 109.5° |
| N | C1 | H11 | 108.5° | 109.5° |
| C1 | C2 | C3 | 113.1° | 110.8° |
| C1 | C2 | C5 | 113.6° | 110.9° |
| C2 | C1 | H10 | 108.5° | 109.4° |
| C2 | C1 | H11 | 108.5° | 109.5° |
| C1 | C2 | H12 | 109.1° | 110.7° |
| C3 | C2 | C5 | 102.2° | 102.3° |
| C2 | C3 | C4 | 102.9° | 100.9° |
| C3 | C2 | H12 | 109.6° | 110.8° |
| C2 | C3 | H13 | 111.1° | 111.1° |
| C2 | C3 | H14 | 111.1° | 111.1° |
| C2 | C5 | O | 107.0° | 107.6° |
| C2 | C5 | H3 | 110.1° | 109.8° |
| C2 | C5 | H4 | 110.1° | 109.9° |
| C5 | C2 | H12 | 109.1° | 111.1° |
| C3 | C4 | O | 106.8° | 105.2° |
| C3 | C4 | H1 | 110.1° | 110.3° |
| C3 | C4 | H2 | 110.2° | 110.4° |
| C4 | C3 | H13 | 111.1° | 111.1° |
| C4 | C3 | H14 | 111.1° | 111.1° |
| C5 | O | C4 | 111.0° | 110.0° |
| O | C5 | H3 | 110.1° | 109.8° |
| O | C5 | H4 | 110.1° | 109.8° |
| O | C4 | H1 | 110.2° | 110.3° |
| O | C4 | H2 | 110.2° | 110.4° |
| H1 | C4 | H2 | 109.4° | 110.3° |
| H3 | C5 | H4 | 109.5° | 109.8° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | N2 | C7 | N1 | 1.1° | 0.0° |
| N2 | C8 | C9 | CL | 179.5° | 180.0° |
| N2 | C8 | C9 | C6 | 0.2° | 0.0° |
| C8 | N2 | C7 | H5 | 178.9° | 180.0° |
| C7 | N2 | C8 | C9 | 1.0° | 0.0° |
| N2 | C7 | N1 | H5 | 180.0° | 180.0° |
| N2 | C7 | N1 | C6 | 0.1° | 0.0° |
| C7 | N2 | C8 | H6 | 179.0° | 180.0° |
| C8 | C9 | CL | C6 | 179.7° | 180.0° |
| C8 | C9 | C6 | N1 | 1.3° | 0.1° |
| C8 | C9 | C6 | N | 176.3° | 180.0° |
| C7 | N1 | C6 | C9 | 1.2° | 0.1° |
| C7 | N1 | C6 | N | 176.7° | 180.0° |
| CL | C9 | C6 | N1 | 178.4° | 179.9° |
| CL | C9 | C6 | N | 4.0° | 0.0° |
| CL | C9 | C8 | H6 | 0.5° | 0.0° |
| C9 | C6 | N1 | N | 177.9° | 179.9° |
| C9 | C6 | N | C | 149.2° | 117.7° |
| C9 | C6 | N | C1 | 23.6° | 118.4° |
| C6 | C9 | C8 | H6 | 179.8° | 179.9° |
| N1 | C6 | N | C | 28.4° | 62.4° |
| N1 | C6 | N | C1 | 158.7° | 61.5° |
| C6 | N1 | C7 | H5 | 179.9° | 180.0° |
| C6 | N | C | C1 | 173.5° | 124.0° |
| C6 | N | C1 | C2 | 93.3° | 170.0° |
| C6 | N | C | H7 | 180.0° | 54.0° |
| C6 | N | C | H8 | 60.0° | 174.0° |
| C6 | N | C | H9 | 60.0° | 66.0° |
| C6 | N | C1 | H10 | 146.1° | 50.0° |
| C6 | N | C1 | H11 | 27.2° | 70.0° |
| C | N | C1 | C2 | 79.8° | 66.1° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C | N | C1 | H10 | 40.7° | 174.0° |
| C | N | C1 | H11 | 159.6° | 54.0° |
| N | C1 | C2 | H10 | 120.6° | 120.0° |
| N | C1 | C2 | H11 | 120.6° | 120.0° |
| N | C1 | C2 | C3 | 158.8° | 175.0° |
| N | C1 | C2 | C5 | 85.3° | 72.2° |
| C1 | N | C | H7 | 6.5° | 177.9° |
| C1 | N | C | H8 | 113.4° | 62.1° |
| C1 | N | C | H9 | 126.5° | 57.9° |
| N | C1 | H10 | H11 | 118.3° | 120.0° |
| N | C1 | C2 | H12 | 36.6° | 51.6° |
| C1 | C2 | C3 | C5 | 122.5° | 118.2° |
| C1 | C2 | C3 | H12 | 122.0° | 123.4° |
| C1 | C2 | C5 | H12 | 122.0° | 123.6° |
| C1 | C2 | C3 | C4 | 153.3° | 152.3° |
| C1 | C2 | C5 | O | 145.6° | 139.6° |
| C1 | C2 | C5 | H3 | 94.8° | 101.0° |
| C1 | C2 | C5 | H4 | 26.0° | 20.0° |
| C2 | C1 | H10 | H11 | 118.2° | 120.0° |
| C1 | C2 | C3 | H13 | 34.3° | 89.7° |
| C1 | C2 | C3 | H14 | 87.8° | 34.5° |
| C3 | C2 | C5 | H12 | 115.9° | 118.3° |
| C2 | C3 | C4 | H13 | 119.0° | 117.9° |
| C2 | C3 | C4 | H14 | 119.0° | 117.9° |
| C3 | C2 | C5 | O | 23.5° | 21.4° |
| C2 | C3 | C4 | O | 28.9° | 36.4° |
| C2 | C3 | C4 | H1 | 148.5° | 82.5° |
| C2 | C3 | C4 | H2 | 90.7° | 155.4° |
| C3 | C2 | C5 | H3 | 143.1° | 140.9° |
| C3 | C2 | C5 | H4 | 96.1° | 98.2° |
| C3 | C2 | C1 | H10 | 80.6° | 65.0° |
| C3 | C2 | C1 | H11 | 38.3° | 55.0° |
| C2 | C3 | H13 | H14 | 123.1° | 124.2° |
| C5 | C2 | C3 | C4 | 30.8° | 34.1° |
| C2 | C5 | O | H3 | 119.6° | 119.5° |
| C2 | C5 | O | H4 | 119.6° | 119.6° |
| C2 | C5 | O | C4 | 5.8° | 1.7° |
| C2 | C5 | H3 | H4 | 121.1° | 121.0° |
| C5 | C2 | C1 | H10 | 35.3° | 47.8° |
| C5 | C2 | C1 | H11 | 154.1° | 167.8° |
| C5 | C2 | C3 | H13 | 88.1° | 152.1° |
| C5 | C2 | C3 | H14 | 149.8° | 83.7° |
| C3 | C4 | O | C5 | 14.5° | 24.4° |
| C3 | C4 | O | H1 | 119.6° | 118.9° |
| C3 | C4 | O | H2 | 119.6° | 119.0° |
| C3 | C4 | H1 | H2 | 121.2° | 122.1° |
| C4 | C3 | C2 | H12 | 84.7° | 84.3° |
| C4 | C3 | H13 | H14 | 123.0° | 124.2° |
| C5 | O | C4 | H1 | 134.1° | 94.5° |
| C5 | O | C4 | H2 | 105.1° | 143.4° |
| O | C5 | H3 | H4 | 121.1° | 120.9° |
| O | C5 | C2 | H12 | 92.4° | 96.9° |
| O | C4 | H1 | H2 | 121.3° | 122.1° |
| C4 | O | C5 | H3 | 125.4° | 117.8° |
| C4 | O | C5 | H4 | 113.8° | 121.3° |
| O | C4 | C3 | H13 | 90.0° | 154.4° |
| O | C4 | C3 | H14 | 147.9° | 81.5° |
| H1 | C4 | C3 | H13 | 29.5° | 35.4° |
| H1 | C4 | C3 | H14 | 92.5° | 159.6° |
| H2 | C4 | C3 | H13 | 150.4° | 86.6° |
| H2 | C4 | C3 | H14 | 28.3° | 37.6° |
| H3 | C5 | C2 | H12 | 27.2° | 22.6° |
| H4 | C5 | C2 | H12 | 148.0° | 143.6° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | C2 | H12 | 157.2° | 171.6° |
| H11 | C1 | C2 | H12 | 83.9° | 68.5° |
| H12 | C2 | C3 | H13 | 156.3° | 33.6° |
| H12 | C2 | C3 | H14 | 34.2° | 157.8° |
