GUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.51Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.6° | 120.9° |
| C10 | C9 | C8 | 120.3° | 119.6° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C10 | C9 | H12 | 119.9° | 120.2° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H4 | 119.7° | 119.5° |
| C10 | C11 | H13 | 119.7° | 119.5° |
| C9 | C8 | C7 | 122.8° | 121.3° |
| C9 | C8 | C13 | 119.0° | 119.6° |
| C8 | C9 | H12 | 119.8° | 120.2° |
| C11 | C12 | C13 | 120.3° | 119.7° |
| C12 | C11 | H13 | 119.7° | 119.4° |
| C11 | C12 | H14 | 119.9° | 120.1° |
| C7 | C8 | C13 | 118.2° | 119.1° |
| C8 | C7 | C6 | 119.8° | 118.2° |
| C8 | C7 | H3 | 120.1° | 120.8° |
| C8 | C13 | C12 | 119.2° | 119.0° |
| C8 | C13 | N2 | 121.4° | 120.0° |
| C12 | C13 | N2 | 119.4° | 120.9° |
| C13 | C12 | H14 | 119.8° | 120.2° |
| C7 | C6 | C5 | 118.4° | 119.8° |
| C7 | C6 | H2 | 120.8° | 120.0° |
| C6 | C7 | H3 | 120.1° | 120.9° |
| C13 | N2 | C5 | 118.3° | 121.3° |
| C6 | C5 | N2 | 124.0° | 121.5° |
| C6 | C5 | C4 | 118.6° | 119.3° |
| C5 | C6 | H2 | 120.8° | 120.1° |
| N2 | C5 | C4 | 117.4° | 119.2° |
| C5 | C4 | O1 | 121.0° | 119.9° |
| C5 | C4 | N1 | 115.7° | 120.1° |
| O1 | C4 | N1 | 123.0° | 120.0° |
| C4 | N1 | C2 | 123.2° | 120.0° |
| C4 | N1 | H1 | 118.4° | 120.0° |
| N1 | C2 | C1 | 110.1° | 109.5° |
| N1 | C2 | C3 | 109.5° | 109.5° |
| C2 | N1 | H1 | 118.4° | 119.9° |
| N1 | C2 | H8 | 108.9° | 109.4° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 108.3° | 109.5° |
| C3 | C2 | H8 | 108.3° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.4° | 109.5° |
| H9 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C9 | C8 | C7 | 178.6° | 180.0° |
| C10 | C9 | C8 | C13 | 0.7° | 0.0° |
| C9 | C10 | C11 | H13 | 178.7° | 180.0° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | H12 | 178.4° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 179.9° |
| C9 | C8 | C7 | C13 | 179.3° | 180.0° |
| C9 | C8 | C13 | C12 | 0.6° | 0.0° |
| C9 | C8 | C7 | C6 | 178.8° | 180.0° |
| C9 | C8 | C13 | N2 | 179.9° | 179.7° |
| C9 | C8 | C7 | H3 | 1.2° | 0.1° |
| C8 | C9 | C10 | H4 | 178.4° | 180.0° |
| C11 | C12 | C13 | C8 | 0.9° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | N2 | 179.8° | 179.7° |
| C12 | C11 | C10 | H4 | 178.7° | 180.0° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C13 | N2 | 0.8° | 0.3° |
| C8 | C7 | C6 | C5 | 1.3° | 0.0° |
| C8 | C7 | C6 | H2 | 178.7° | 180.0° |
| C7 | C8 | C9 | H12 | 1.4° | 0.1° |
| C8 | C13 | C12 | N2 | 179.3° | 179.7° |
| C13 | C8 | C7 | C6 | 0.6° | 0.0° |
| C8 | C13 | N2 | C5 | 1.3° | 0.6° |
| C13 | C8 | C7 | H3 | 179.5° | 180.0° |
| C13 | C8 | C9 | H12 | 179.3° | 180.0° |
| C8 | C13 | C12 | H14 | 179.1° | 179.9° |
| C12 | C13 | N2 | C5 | 179.4° | 179.8° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N2 | 0.7° | 0.3° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C13 | N2 | C5 | C6 | 0.6° | 0.6° |
| C13 | N2 | C5 | C4 | 178.0° | 179.7° |
| N2 | C13 | C12 | H14 | 0.2° | 0.4° |
| C6 | C5 | N2 | C4 | 178.6° | 179.8° |
| C6 | C5 | C4 | O1 | 8.1° | 0.0° |
| C6 | C5 | C4 | N1 | 165.7° | 180.0° |
| C5 | C6 | C7 | H3 | 178.7° | 180.0° |
| N2 | C5 | C4 | O1 | 173.2° | 179.8° |
| N2 | C5 | C4 | N1 | 12.9° | 0.3° |
| N2 | C5 | C6 | H2 | 179.2° | 179.8° |
| C5 | C4 | O1 | N1 | 173.4° | 180.0° |
| C5 | C4 | N1 | C2 | 166.1° | 180.0° |
| C5 | C4 | N1 | H1 | 13.9° | 0.3° |
| C4 | C5 | C6 | H2 | 0.7° | 0.0° |
| O1 | C4 | N1 | C2 | 7.6° | 0.1° |
| O1 | C4 | N1 | H1 | 172.4° | 179.7° |
| C4 | N1 | C2 | H1 | 180.0° | 179.8° |
| C4 | N1 | C2 | C1 | 89.3° | 154.7° |
| C4 | N1 | C2 | C3 | 147.7° | 85.2° |
| C4 | N1 | C2 | H8 | 29.4° | 34.8° |
| N1 | C2 | C1 | C3 | 121.8° | 120.0° |
| N1 | C2 | C1 | H8 | 119.1° | 119.9° |
| N1 | C2 | C3 | H8 | 118.6° | 120.0° |
| N1 | C2 | C1 | H5 | 180.0° | 60.0° |
| N1 | C2 | C1 | H6 | 60.0° | 180.0° |
| N1 | C2 | C1 | H7 | 60.0° | 60.0° |
| N1 | C2 | C3 | H9 | 180.0° | 59.9° |
| N1 | C2 | C3 | H10 | 60.0° | 180.0° |
| N1 | C2 | C3 | H11 | 60.0° | 60.0° |
| C1 | C2 | C3 | H8 | 119.2° | 120.0° |
| C1 | C2 | N1 | H1 | 90.7° | 25.0° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 57.9° | 179.9° |
| C1 | C2 | C3 | H10 | 177.8° | 60.0° |
| C1 | C2 | C3 | H11 | 62.1° | 60.0° |
| C3 | C2 | N1 | H1 | 32.3° | 95.0° |
| C3 | C2 | C1 | H5 | 58.2° | 60.0° |
| C3 | C2 | C1 | H6 | 61.8° | 60.0° |
| C3 | C2 | C1 | H7 | 178.2° | 179.9° |
| C2 | C3 | H9 | H10 | 120.0° | 120.1° |
| C2 | C3 | H9 | H11 | 120.0° | 119.9° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| H1 | N1 | C2 | H8 | 150.6° | 145.0° |
| H2 | C6 | C7 | H3 | 1.3° | 0.0° |
| H4 | C10 | C9 | H12 | 1.6° | 0.1° |
| H4 | C10 | C11 | H13 | 1.3° | 0.1° |
| H5 | C1 | H6 | H7 | 120.0° | 120.1° |
| H5 | C1 | C2 | H8 | 61.0° | 180.0° |
| H6 | C1 | C2 | H8 | 179.0° | 60.1° |
| H7 | C1 | C2 | H8 | 59.1° | 59.9° |
| H8 | C2 | C3 | H9 | 61.3° | 60.0° |
| H8 | C2 | C3 | H10 | 58.6° | 60.0° |
| H8 | C2 | C3 | H11 | 178.7° | 180.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
| H13 | C11 | C12 | H14 | 0.0° | 0.0° |
