GUY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | O2 | sing | 1.34Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.40Å | Aromatic |
| O2 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | N5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| N5 | C4 | sing | 1.39Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | N4 | sing | 1.41Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.37Å | Aromatic |
| N4 | N3 | doub | 1.29Å | 1.30Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 109.2° | 107.1° |
| C8 | C9 | O2 | 107.5° | 108.8° |
| C9 | C8 | H2 | 125.4° | 126.4° |
| C8 | C9 | H11 | 126.2° | 125.7° |
| C8 | C7 | C6 | 105.8° | 106.7° |
| C8 | C7 | H1 | 127.1° | 126.7° |
| C7 | C8 | H2 | 125.4° | 126.4° |
| C9 | O2 | C6 | 108.6° | 109.4° |
| O2 | C9 | H11 | 126.2° | 125.6° |
| C7 | C6 | O2 | 108.7° | 108.0° |
| C7 | C6 | C5 | 131.6° | 126.0° |
| C6 | C7 | H1 | 127.1° | 126.6° |
| O2 | C6 | C5 | 119.5° | 126.0° |
| C6 | C5 | N5 | 113.2° | 120.0° |
| C6 | C5 | O1 | 122.6° | 120.0° |
| N5 | C5 | O1 | 124.2° | 120.0° |
| C5 | N5 | C4 | 128.3° | 120.0° |
| C5 | N5 | H10 | 115.9° | 120.0° |
| N5 | C4 | N1 | 122.3° | 126.4° |
| N5 | C4 | N2 | 128.1° | 126.4° |
| C4 | N5 | H10 | 115.9° | 120.0° |
| C1 | C2 | C3 | 112.3° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 108.8° | 109.5° |
| C1 | C2 | H7 | 108.8° | 109.5° |
| N1 | C4 | N2 | 109.5° | 107.1° |
| C4 | N1 | C3 | 129.4° | 127.4° |
| C4 | N1 | N4 | 107.8° | 105.2° |
| C4 | N2 | N3 | 104.9° | 110.5° |
| C2 | C3 | N1 | 115.9° | 109.5° |
| C3 | C2 | H6 | 108.8° | 109.5° |
| C3 | C2 | H7 | 108.8° | 109.5° |
| C2 | C3 | H8 | 107.9° | 109.5° |
| C2 | C3 | H9 | 107.9° | 109.5° |
| C3 | N1 | N4 | 122.5° | 127.4° |
| N1 | C3 | H8 | 107.8° | 109.5° |
| N1 | C3 | H9 | 107.8° | 109.5° |
| N1 | N4 | N3 | 106.6° | 106.8° |
| N2 | N3 | N4 | 111.1° | 110.3° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H2 | 180.0° | 179.7° |
| C8 | C9 | O2 | H11 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 3.8° | 0.0° |
| C8 | C9 | O2 | C6 | 1.2° | 0.4° |
| C9 | C8 | C7 | H1 | 176.2° | 179.9° |
| C7 | C8 | C9 | O2 | 1.6° | 0.2° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C8 | C7 | C6 | O2 | 4.5° | 0.2° |
| C8 | C7 | C6 | C5 | 171.2° | 180.0° |
| C7 | C8 | C9 | H11 | 178.4° | 179.9° |
| C9 | O2 | C6 | C7 | 3.7° | 0.4° |
| C9 | O2 | C6 | C5 | 172.7° | 179.8° |
| O2 | C9 | C8 | H2 | 178.4° | 180.0° |
| C7 | C6 | O2 | C5 | 176.3° | 179.8° |
| C7 | C6 | C5 | N5 | 172.4° | 179.9° |
| C7 | C6 | C5 | O1 | 7.0° | 0.0° |
| C6 | C7 | C8 | H2 | 176.2° | 179.8° |
| O2 | C6 | C5 | N5 | 3.0° | 0.3° |
| O2 | C6 | C5 | O1 | 177.6° | 179.7° |
| O2 | C6 | C7 | H1 | 175.5° | 179.7° |
| C6 | O2 | C9 | H11 | 178.8° | 179.8° |
| C6 | C5 | N5 | O1 | 179.4° | 179.9° |
| C6 | C5 | N5 | C4 | 169.5° | 180.0° |
| C5 | C6 | C7 | H1 | 8.8° | 0.1° |
| C6 | C5 | N5 | H10 | 10.6° | 0.0° |
| C5 | N5 | C4 | H10 | 180.0° | 179.9° |
| C5 | N5 | C4 | N1 | 153.8° | 180.0° |
| C5 | N5 | C4 | N2 | 27.4° | 0.1° |
| O1 | C5 | N5 | C4 | 9.9° | 0.1° |
| O1 | C5 | N5 | H10 | 170.1° | 180.0° |
| N5 | C4 | N1 | N2 | 178.9° | 179.9° |
| N5 | C4 | N1 | C3 | 5.1° | 0.4° |
| N5 | C4 | N1 | N4 | 179.5° | 180.0° |
| N5 | C4 | N2 | N3 | 179.2° | 180.0° |
| C1 | C2 | C3 | H6 | 120.4° | 120.0° |
| C1 | C2 | C3 | H7 | 120.4° | 120.0° |
| C1 | C2 | C3 | N1 | 126.5° | 180.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 118.7° | 120.0° |
| C1 | C2 | C3 | H8 | 5.6° | 60.0° |
| C1 | C2 | C3 | H9 | 112.5° | 60.0° |
| C4 | N1 | C3 | C2 | 150.2° | 90.3° |
| C4 | N1 | C3 | N4 | 173.7° | 179.6° |
| N1 | C4 | N2 | N3 | 0.3° | 0.0° |
| C4 | N1 | N4 | N3 | 2.2° | 0.0° |
| C4 | N1 | C3 | H8 | 29.2° | 29.7° |
| C4 | N1 | C3 | H9 | 88.9° | 149.6° |
| N1 | C4 | N5 | H10 | 26.2° | 0.1° |
| N2 | C4 | N1 | C3 | 176.0° | 179.7° |
| N2 | C4 | N1 | N4 | 1.5° | 0.0° |
| C4 | N2 | N3 | N4 | 1.1° | 0.0° |
| N2 | C4 | N5 | H10 | 152.5° | 180.0° |
| C2 | C3 | N1 | H8 | 121.0° | 120.0° |
| C2 | C3 | N1 | H9 | 120.9° | 120.1° |
| C2 | C3 | N1 | N4 | 36.1° | 90.1° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.1° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | H6 | H7 | 118.7° | 120.0° |
| C2 | C3 | H8 | H9 | 117.1° | 120.0° |
| C3 | N1 | N4 | N3 | 177.1° | 179.7° |
| N1 | C3 | C2 | H6 | 113.0° | 60.0° |
| N1 | C3 | C2 | H7 | 6.1° | 60.0° |
| N1 | C3 | H8 | H9 | 117.1° | 120.0° |
| N1 | N4 | N3 | N2 | 2.0° | 0.0° |
| N4 | N1 | C3 | H8 | 157.1° | 150.0° |
| N4 | N1 | C3 | H9 | 84.8° | 30.0° |
| H1 | C7 | C8 | H2 | 3.8° | 0.3° |
| H2 | C8 | C9 | H11 | 1.6° | 0.2° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | C2 | H6 | 59.6° | 60.1° |
| H3 | C1 | C2 | H7 | 59.6° | 60.0° |
| H4 | C1 | C2 | H6 | 60.4° | 59.9° |
| H4 | C1 | C2 | H7 | 179.6° | 180.0° |
| H5 | C1 | C2 | H6 | 179.6° | 180.0° |
| H5 | C1 | C2 | H7 | 60.4° | 60.0° |
| H6 | C2 | C3 | H8 | 126.0° | 60.0° |
| H6 | C2 | C3 | H9 | 7.9° | 180.0° |
| H7 | C2 | C3 | H8 | 114.8° | 180.0° |
| H7 | C2 | C3 | H9 | 127.1° | 60.0° |
