GGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C1 | O1 | sing | 1.36Å | 1.32Å | |
| C16 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.33Å | Aromatic |
| C7 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C10 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.30Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | N3 | sing | 1.39Å | 1.34Å | |
| C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 119.6° | 120.3° |
| C4 | C3 | C2 | 121.0° | 120.3° |
| C4 | C3 | H2 | 119.5° | 119.9° |
| C3 | C4 | H3 | 120.2° | 119.9° |
| C4 | C5 | C6 | 121.3° | 119.9° |
| C5 | C4 | H3 | 120.2° | 119.9° |
| C4 | C5 | H4 | 119.3° | 120.0° |
| C3 | C2 | C1 | 121.7° | 120.0° |
| C3 | C2 | H1 | 119.2° | 120.0° |
| C2 | C3 | H2 | 119.5° | 119.8° |
| C5 | C6 | C1 | 118.3° | 119.7° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C6 | C5 | H4 | 119.3° | 120.0° |
| C2 | C1 | C6 | 117.9° | 119.7° |
| C2 | C1 | O1 | 118.4° | 120.1° |
| C1 | C2 | H1 | 119.1° | 120.0° |
| C1 | C6 | C7 | 122.6° | 120.2° |
| C6 | C1 | O1 | 123.6° | 120.1° |
| C6 | C7 | C9 | 126.7° | 120.1° |
| C6 | C7 | N1 | 114.8° | 120.0° |
| C1 | O1 | H7 | 109.5° | 114.0° |
| C15 | C16 | C11 | 121.9° | 119.9° |
| C16 | C15 | C14 | 121.8° | 120.1° |
| C16 | C15 | H12 | 119.1° | 120.0° |
| C15 | C16 | H13 | 119.0° | 120.0° |
| C16 | C11 | C10 | 123.1° | 120.1° |
| C16 | C11 | C12 | 114.9° | 119.8° |
| C11 | C16 | H13 | 119.1° | 120.1° |
| C15 | C14 | C13 | 118.2° | 120.3° |
| C15 | C14 | H6 | 120.9° | 119.9° |
| C14 | C15 | H12 | 119.1° | 119.9° |
| C9 | C7 | N1 | 118.5° | 119.9° |
| C7 | C9 | C10 | 120.4° | 117.9° |
| C7 | C9 | H5 | 119.8° | 121.0° |
| C7 | N1 | N2 | 122.2° | 122.4° |
| C9 | C10 | C11 | 117.4° | 121.2° |
| C9 | C10 | C8 | 116.9° | 117.8° |
| C10 | C9 | H5 | 119.8° | 121.1° |
| N1 | N2 | C8 | 120.9° | 122.3° |
| C11 | C10 | C8 | 125.7° | 121.1° |
| C10 | C11 | C12 | 122.0° | 120.1° |
| C10 | C8 | N2 | 121.1° | 119.7° |
| C10 | C8 | N3 | 121.8° | 120.2° |
| C11 | C12 | C13 | 122.4° | 119.8° |
| C11 | C12 | H10 | 118.8° | 120.1° |
| N2 | C8 | N3 | 117.2° | 120.1° |
| C14 | C13 | C12 | 120.7° | 120.1° |
| C13 | C14 | H6 | 120.9° | 119.8° |
| C14 | C13 | H11 | 119.7° | 120.0° |
| C8 | N3 | H8 | 109.5° | 119.9° |
| C8 | N3 | H9 | 109.5° | 120.0° |
| C13 | C12 | H10 | 118.8° | 120.1° |
| C12 | C13 | H11 | 119.7° | 119.9° |
| H8 | N3 | H9 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.4° | 0.2° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 176.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 5.1° | 0.5° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C3 | C2 | C1 | O1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.2° | 179.9° |
| C5 | C6 | C1 | C2 | 4.1° | 0.5° |
| C5 | C6 | C1 | C7 | 176.2° | 179.5° |
| C5 | C6 | C1 | O1 | 178.8° | 179.8° |
| C5 | C6 | C7 | C9 | 17.5° | 0.0° |
| C5 | C6 | C7 | N1 | 162.8° | 180.0° |
| C6 | C5 | C4 | H3 | 176.5° | 179.8° |
| C2 | C1 | C6 | O1 | 177.1° | 179.7° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | O1 | H7 | 180.0° | 90.0° |
| C1 | C6 | C7 | C9 | 166.3° | 179.6° |
| C1 | C6 | C7 | N1 | 13.4° | 0.5° |
| C6 | C1 | C2 | H1 | 178.3° | 179.7° |
| C1 | C6 | C5 | H4 | 174.9° | 179.8° |
| C6 | C1 | O1 | H7 | 2.9° | 90.3° |
| C7 | C6 | C1 | O1 | 2.6° | 0.2° |
| C6 | C7 | C9 | N1 | 179.7° | 179.9° |
| C6 | C7 | C9 | C10 | 179.5° | 180.0° |
| C6 | C7 | N1 | N2 | 179.2° | 179.5° |
| C7 | C6 | C5 | H4 | 1.4° | 0.2° |
| C6 | C7 | C9 | H5 | 0.5° | 0.2° |
| O1 | C1 | C2 | H1 | 1.0° | 0.0° |
| C15 | C16 | C11 | H13 | 180.0° | 179.9° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 178.7° | 179.8° |
| C15 | C16 | C11 | C12 | 1.3° | 0.2° |
| C16 | C15 | C14 | C13 | 2.8° | 0.0° |
| C16 | C15 | C14 | H6 | 177.2° | 179.7° |
| C11 | C16 | C15 | C14 | 0.3° | 0.1° |
| C16 | C11 | C10 | C9 | 43.0° | 50.5° |
| C16 | C11 | C10 | C12 | 180.0° | 179.6° |
| C16 | C11 | C10 | C8 | 140.1° | 129.5° |
| C16 | C11 | C12 | C13 | 0.8° | 0.4° |
| C16 | C11 | C12 | H10 | 179.1° | 179.5° |
| C11 | C16 | C15 | H12 | 179.7° | 180.0° |
| C15 | C14 | C13 | H6 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 4.9° | 0.2° |
| C15 | C14 | C13 | H11 | 175.1° | 179.8° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C7 | C9 | C10 | H5 | 180.0° | 179.8° |
| C9 | C7 | N1 | N2 | 1.0° | 0.6° |
| C7 | C9 | C10 | C11 | 175.6° | 179.8° |
| C7 | C9 | C10 | C8 | 1.6° | 0.2° |
| N1 | C7 | C9 | C10 | 0.1° | 0.1° |
| C7 | N1 | N2 | C8 | 0.7° | 0.8° |
| N1 | C7 | C9 | H5 | 179.8° | 179.7° |
| C9 | C10 | C11 | C8 | 176.9° | 180.0° |
| C9 | C10 | C11 | C12 | 137.0° | 129.9° |
| C9 | C10 | C8 | N2 | 1.9° | 0.0° |
| C9 | C10 | C8 | N3 | 178.5° | 180.0° |
| N1 | N2 | C8 | C10 | 0.8° | 0.5° |
| N1 | N2 | C8 | N3 | 179.5° | 179.5° |
| C11 | C10 | C8 | N2 | 175.0° | 180.0° |
| C11 | C10 | C8 | N3 | 4.6° | 0.0° |
| C10 | C11 | C12 | C13 | 179.2° | 180.0° |
| C11 | C10 | C9 | H5 | 4.4° | 0.0° |
| C10 | C11 | C12 | H10 | 0.8° | 0.1° |
| C10 | C11 | C16 | H13 | 1.3° | 0.2° |
| C8 | C10 | C11 | C12 | 39.9° | 50.1° |
| C10 | C8 | N2 | N3 | 179.7° | 180.0° |
| C8 | C10 | C9 | H5 | 178.4° | 180.0° |
| C10 | C8 | N3 | H8 | 179.6° | 0.0° |
| C10 | C8 | N3 | H9 | 59.6° | 180.0° |
| C11 | C12 | C13 | C14 | 4.0° | 0.5° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 176.0° | 179.5° |
| C12 | C11 | C16 | H13 | 178.7° | 179.8° |
| N2 | C8 | N3 | H8 | 0.0° | 180.0° |
| N2 | C8 | N3 | H9 | 120.0° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 176.0° | 179.5° |
| C13 | C14 | C15 | H12 | 177.2° | 180.0° |
| C8 | N3 | H8 | H9 | 120.0° | 180.0° |
| C12 | C13 | C14 | H6 | 175.1° | 180.0° |
| H1 | C2 | C3 | H2 | 0.0° | 0.0° |
| H2 | C3 | C4 | H3 | 0.8° | 0.1° |
| H3 | C4 | C5 | H4 | 3.4° | 0.1° |
| H6 | C14 | C13 | H11 | 4.9° | 0.0° |
| H6 | C14 | C15 | H12 | 2.8° | 0.2° |
| H10 | C12 | C13 | H11 | 4.0° | 0.5° |
| H12 | C15 | C16 | H13 | 0.3° | 0.0° |
