3G3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C12 | doub | 1.21Å | 1.29Å | |
| C12 | C11 | sing | 1.48Å | 1.39Å | |
| C12 | N8 | sing | 1.35Å | 1.35Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.48Å | |
| N8 | C9 | sing | 1.35Å | 1.34Å | |
| N8 | C7 | sing | 1.46Å | 1.47Å | |
| C9 | O17 | doub | 1.21Å | 1.29Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N4 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.40Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C13 | H13 | 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 | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C12 | C11 | 121.9° | 125.7° |
| O18 | C12 | N8 | 122.5° | 125.7° |
| C11 | C12 | N8 | 115.6° | 108.6° |
| C12 | C11 | C13 | 133.5° | 134.3° |
| C12 | C11 | C10 | 105.6° | 105.9° |
| C12 | N8 | C9 | 102.9° | 111.1° |
| C12 | N8 | C7 | 127.6° | 124.5° |
| C13 | C11 | C10 | 120.9° | 119.8° |
| C11 | C13 | C14 | 117.8° | 119.8° |
| C11 | C13 | H13 | 121.1° | 120.1° |
| C11 | C10 | C16 | 122.3° | 119.8° |
| C11 | C10 | C9 | 103.5° | 105.9° |
| C13 | C14 | C15 | 121.0° | 120.4° |
| C14 | C13 | H13 | 121.1° | 120.1° |
| C13 | C14 | H14 | 119.5° | 119.8° |
| C14 | C15 | C16 | 120.7° | 120.4° |
| C15 | C14 | H14 | 119.5° | 119.8° |
| C14 | C15 | H15 | 119.6° | 119.8° |
| C15 | C16 | C10 | 117.2° | 119.7° |
| C16 | C15 | H15 | 119.6° | 119.8° |
| C15 | C16 | H16 | 121.4° | 120.1° |
| C16 | C10 | C9 | 134.2° | 134.3° |
| C10 | C16 | H16 | 121.4° | 120.2° |
| C10 | C9 | N8 | 112.4° | 108.5° |
| C10 | C9 | O17 | 122.6° | 125.7° |
| C9 | N8 | C7 | 129.5° | 124.4° |
| N8 | C9 | O17 | 125.0° | 125.8° |
| N8 | C7 | C6 | 111.0° | 109.5° |
| N8 | C7 | H7 | 109.0° | 109.5° |
| N8 | C7 | H7A | 108.6° | 109.5° |
| C7 | C6 | C5 | 110.0° | 109.5° |
| C6 | C7 | H7 | 109.0° | 109.4° |
| C6 | C7 | H7A | 108.6° | 109.5° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C7 | C6 | H6A | 109.2° | 109.5° |
| C6 | C5 | N4 | 125.7° | 126.7° |
| C6 | C5 | N1 | 125.4° | 126.7° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C5 | C6 | H6A | 109.1° | 109.4° |
| N4 | C5 | N1 | 108.9° | 106.7° |
| C5 | N4 | N3 | 109.1° | 108.0° |
| C5 | N1 | N2 | 108.8° | 107.1° |
| C5 | N1 | HN1 | 125.6° | 126.5° |
| N4 | N3 | N2 | 106.3° | 109.4° |
| N3 | N2 | N1 | 106.8° | 108.8° |
| N2 | N1 | HN1 | 125.6° | 126.5° |
| H7 | C7 | H7A | 110.7° | 109.5° |
| H6 | C6 | H6A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C12 | C11 | N8 | 179.7° | 179.8° |
| O18 | C12 | C11 | C13 | 0.1° | 0.1° |
| O18 | C12 | C11 | C10 | 180.0° | 180.0° |
| O18 | C12 | N8 | C9 | 179.9° | 179.8° |
| O18 | C12 | N8 | C7 | 0.4° | 0.0° |
| C12 | C11 | C13 | C10 | 179.9° | 179.9° |
| C12 | C11 | C13 | C14 | 179.9° | 180.0° |
| C12 | C11 | C10 | C16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | N8 | C9 | 0.3° | 0.4° |
| C11 | C12 | N8 | C7 | 179.9° | 179.7° |
| C12 | C11 | C13 | H13 | 0.2° | 0.1° |
| N8 | C12 | C11 | C13 | 179.8° | 179.7° |
| N8 | C12 | C11 | C10 | 0.3° | 0.3° |
| C12 | N8 | C9 | C10 | 0.2° | 0.4° |
| C12 | N8 | C9 | C7 | 179.5° | 179.8° |
| C12 | N8 | C9 | O17 | 180.0° | 179.8° |
| C12 | N8 | C7 | C6 | 120.1° | 90.0° |
| C12 | N8 | C7 | H7 | 119.9° | 150.0° |
| C12 | N8 | C7 | H7A | 0.7° | 30.0° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.2° | 0.0° |
| C13 | C11 | C10 | C16 | 0.1° | 0.0° |
| C13 | C11 | C10 | C9 | 180.0° | 180.0° |
| C11 | C13 | C14 | H14 | 179.8° | 180.0° |
| C10 | C11 | C13 | C14 | 0.0° | 0.0° |
| C11 | C10 | C16 | C15 | 0.0° | 0.0° |
| C11 | C10 | C16 | C9 | 179.9° | 180.0° |
| C11 | C10 | C9 | N8 | 0.1° | 0.2° |
| C11 | C10 | C9 | O17 | 179.9° | 180.0° |
| C10 | C11 | C13 | H13 | 179.9° | 180.0° |
| C11 | C10 | C16 | H16 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C10 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C16 | C10 | H16 | 180.0° | 180.0° |
| C15 | C16 | C10 | C9 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C16 | C10 | C9 | N8 | 179.8° | 179.7° |
| C16 | C10 | C9 | O17 | 0.0° | 0.0° |
| C10 | C16 | C15 | H15 | 179.9° | 180.0° |
| C10 | C9 | N8 | O17 | 179.8° | 179.8° |
| C10 | C9 | N8 | C7 | 179.8° | 179.7° |
| C9 | C10 | C16 | H16 | 0.1° | 0.1° |
| C9 | N8 | C7 | C6 | 60.5° | 89.8° |
| C9 | N8 | C7 | H7 | 59.5° | 30.2° |
| C9 | N8 | C7 | H7A | 179.9° | 150.2° |
| C7 | N8 | C9 | O17 | 0.5° | 0.0° |
| N8 | C7 | C6 | H7 | 120.0° | 120.0° |
| N8 | C7 | C6 | H7A | 119.4° | 120.0° |
| N8 | C7 | C6 | C5 | 105.6° | 180.0° |
| N8 | C7 | H7 | H7A | 119.4° | 120.0° |
| N8 | C7 | C6 | H6 | 14.4° | 60.0° |
| N8 | C7 | C6 | H6A | 134.7° | 60.0° |
| C7 | C6 | C5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C5 | H6A | 119.8° | 120.1° |
| C7 | C6 | C5 | N4 | 80.4° | 54.9° |
| C7 | C6 | C5 | N1 | 99.9° | 124.6° |
| C6 | C7 | H7 | H7A | 119.4° | 120.0° |
| C7 | C6 | H6 | H6A | 119.8° | 120.1° |
| C6 | C5 | N4 | N1 | 179.7° | 179.6° |
| C6 | C5 | N4 | N3 | 179.9° | 179.9° |
| C6 | C5 | N1 | N2 | 179.9° | 179.9° |
| C5 | C6 | C7 | H7 | 134.4° | 60.0° |
| C5 | C6 | C7 | H7A | 13.8° | 60.0° |
| C5 | C6 | H6 | H6A | 119.8° | 119.9° |
| C6 | C5 | N1 | HN1 | 0.1° | 0.1° |
| C5 | N4 | N3 | N2 | 0.2° | 0.1° |
| N4 | C5 | N1 | N2 | 0.2° | 0.4° |
| N4 | C5 | C6 | H6 | 39.6° | 174.9° |
| N4 | C5 | C6 | H6A | 159.8° | 65.1° |
| N4 | C5 | N1 | HN1 | 179.8° | 179.7° |
| N1 | C5 | N4 | N3 | 0.2° | 0.3° |
| C5 | N1 | N2 | N3 | 0.1° | 0.4° |
| C5 | N1 | N2 | HN1 | 180.0° | 179.8° |
| N1 | C5 | C6 | H6 | 140.1° | 4.6° |
| N1 | C5 | C6 | H6A | 19.8° | 115.3° |
| N4 | N3 | N2 | N1 | 0.0° | 0.2° |
| N3 | N2 | N1 | HN1 | 179.9° | 179.8° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H7 | C7 | C6 | H6 | 105.6° | 180.0° |
| H7 | C7 | C6 | H6A | 14.6° | 60.0° |
| H7A | C7 | C6 | H6 | 133.7° | 60.0° |
| H7A | C7 | C6 | H6A | 106.0° | 180.0° |
