4GU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.39Å | |
| C1 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C3 | N8 | sing | 1.36Å | 1.35Å | Aromatic |
| N4 | C9 | sing | 1.40Å | 1.41Å | |
| N5 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| N6 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.32Å | 1.31Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N4 | 119.5° | 120.8° |
| C2 | C1 | N6 | 116.8° | 118.4° |
| C1 | C2 | C3 | 118.0° | 118.3° |
| C1 | C2 | C11 | 134.2° | 134.7° |
| N4 | C1 | N6 | 123.7° | 120.8° |
| C1 | N4 | C9 | 126.5° | 120.0° |
| C1 | N4 | HN4 | 116.7° | 120.0° |
| C1 | N6 | C10 | 122.7° | 121.2° |
| C3 | C2 | C11 | 107.7° | 107.1° |
| C2 | C3 | N7 | 120.0° | 118.8° |
| C2 | C3 | N8 | 106.7° | 106.5° |
| C2 | C11 | N5 | 107.2° | 108.4° |
| C2 | C11 | H11 | 126.4° | 125.8° |
| N7 | C3 | N8 | 133.3° | 134.6° |
| C3 | N7 | C10 | 120.6° | 120.7° |
| C3 | N8 | N5 | 107.6° | 108.2° |
| C3 | N8 | HN8 | 126.2° | 125.9° |
| N4 | C9 | C12 | 117.9° | 120.1° |
| N4 | C9 | C14 | 123.4° | 120.1° |
| C9 | N4 | HN4 | 116.8° | 120.0° |
| N8 | N5 | C11 | 110.7° | 109.7° |
| N5 | N8 | HN8 | 126.2° | 125.9° |
| N5 | C11 | H11 | 126.4° | 125.8° |
| N6 | C10 | N7 | 121.7° | 122.6° |
| N6 | C10 | H10 | 119.1° | 118.7° |
| N7 | C10 | H10 | 119.2° | 118.7° |
| C12 | C9 | C14 | 118.7° | 119.9° |
| C9 | C12 | F13 | 120.0° | 120.1° |
| C9 | C12 | C15 | 120.7° | 119.9° |
| C9 | C14 | C16 | 120.4° | 119.9° |
| C9 | C14 | H14 | 119.8° | 120.0° |
| F13 | C12 | C15 | 119.2° | 120.0° |
| C12 | C15 | C17 | 120.0° | 120.1° |
| C12 | C15 | H15 | 120.0° | 120.0° |
| C14 | C16 | C17 | 120.3° | 120.2° |
| C16 | C14 | H14 | 119.8° | 120.0° |
| C14 | C16 | H16 | 119.8° | 120.0° |
| C15 | C17 | C16 | 119.9° | 120.1° |
| C17 | C15 | H15 | 120.0° | 120.0° |
| C15 | C17 | H17 | 120.1° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N4 | N6 | 177.7° | 179.7° |
| C1 | C2 | C3 | C11 | 180.0° | 180.0° |
| C1 | C2 | C3 | N7 | 0.2° | 0.0° |
| C1 | C2 | C3 | N8 | 180.0° | 180.0° |
| C2 | C1 | N4 | C9 | 161.9° | 173.4° |
| C1 | C2 | C11 | N5 | 179.2° | 180.0° |
| C2 | C1 | N6 | C10 | 2.5° | 0.0° |
| C2 | C1 | N4 | HN4 | 18.1° | 6.5° |
| C1 | C2 | C11 | H11 | 0.8° | 0.0° |
| N4 | C1 | C2 | C3 | 179.4° | 180.0° |
| N4 | C1 | C2 | C11 | 0.7° | 0.0° |
| C1 | N4 | C9 | HN4 | 180.0° | 179.9° |
| N4 | C1 | N6 | C10 | 179.7° | 179.7° |
| C1 | N4 | C9 | C12 | 170.6° | 161.1° |
| C1 | N4 | C9 | C14 | 11.4° | 18.7° |
| N6 | C1 | C2 | C3 | 1.5° | 0.3° |
| N6 | C1 | C2 | C11 | 178.6° | 179.7° |
| N6 | C1 | N4 | C9 | 20.3° | 6.9° |
| C1 | N6 | C10 | N7 | 2.3° | 0.6° |
| N6 | C1 | N4 | HN4 | 159.6° | 173.2° |
| C1 | N6 | C10 | H10 | 177.7° | 180.0° |
| C2 | C3 | N7 | N8 | 179.7° | 180.0° |
| C2 | C3 | N8 | N5 | 0.8° | 0.0° |
| C3 | C2 | C11 | N5 | 0.7° | 0.0° |
| C2 | C3 | N7 | C10 | 0.2° | 0.6° |
| C2 | C3 | N8 | HN8 | 179.2° | 180.0° |
| C3 | C2 | C11 | H11 | 179.3° | 180.0° |
| C11 | C2 | C3 | N7 | 179.8° | 180.0° |
| C11 | C2 | C3 | N8 | 0.1° | 0.0° |
| C2 | C11 | N5 | N8 | 1.3° | 0.0° |
| C2 | C11 | N5 | H11 | 180.0° | 180.0° |
| N7 | C3 | N8 | N5 | 179.5° | 180.0° |
| C3 | N7 | C10 | N6 | 0.9° | 0.9° |
| N7 | C3 | N8 | HN8 | 0.5° | 0.0° |
| C3 | N7 | C10 | H10 | 179.1° | 179.7° |
| C3 | N8 | N5 | HN8 | 180.0° | 180.0° |
| C3 | N8 | N5 | C11 | 1.3° | 0.0° |
| N8 | C3 | N7 | C10 | 179.6° | 179.5° |
| N4 | C9 | C12 | C14 | 178.1° | 179.7° |
| N4 | C9 | C12 | F13 | 1.4° | 0.0° |
| N4 | C9 | C12 | C15 | 177.7° | 180.0° |
| N4 | C9 | C14 | C16 | 178.3° | 180.0° |
| N4 | C9 | C14 | H14 | 1.7° | 0.0° |
| N8 | N5 | C11 | H11 | 178.7° | 180.0° |
| C11 | N5 | N8 | HN8 | 178.7° | 180.0° |
| N6 | C10 | N7 | H10 | 180.0° | 179.4° |
| C9 | C12 | F13 | C15 | 179.1° | 180.0° |
| C12 | C9 | C14 | C16 | 0.3° | 0.3° |
| C9 | C12 | C15 | C17 | 0.9° | 0.0° |
| C12 | C9 | N4 | HN4 | 9.3° | 19.0° |
| C12 | C9 | C14 | H14 | 179.7° | 179.7° |
| C9 | C12 | C15 | H15 | 179.1° | 180.0° |
| C14 | C9 | C12 | F13 | 179.4° | 179.7° |
| C14 | C9 | C12 | C15 | 0.3° | 0.3° |
| C9 | C14 | C16 | H14 | 180.0° | 180.0° |
| C9 | C14 | C16 | C17 | 0.5° | 0.0° |
| C14 | C9 | N4 | HN4 | 168.6° | 161.3° |
| C9 | C14 | C16 | H16 | 179.5° | 180.0° |
| F13 | C12 | C15 | C17 | 180.0° | 180.0° |
| F13 | C12 | C15 | H15 | 0.0° | 0.0° |
| C12 | C15 | C17 | H15 | 180.0° | 180.0° |
| C12 | C15 | C17 | C16 | 0.8° | 0.3° |
| C12 | C15 | C17 | H17 | 179.2° | 179.9° |
| C14 | C16 | C17 | C15 | 0.1° | 0.3° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | H17 | 179.9° | 179.9° |
| C15 | C17 | C16 | H17 | 180.0° | 179.8° |
| C15 | C17 | C16 | H16 | 179.9° | 179.7° |
| C17 | C16 | C14 | H14 | 179.5° | 180.0° |
| C16 | C17 | C15 | H15 | 179.2° | 179.7° |
| H14 | C14 | C16 | H16 | 0.5° | 0.0° |
| H15 | C15 | C17 | H17 | 0.8° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
