S1G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | doub | 1.22Å | 1.25Å | |
| O2 | C14 | sing | 1.35Å | 1.25Å | |
| C14 | C11 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.40Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | O2 | 124.2° | 120.0° |
| O1 | C14 | C11 | 117.3° | 120.1° |
| O2 | C14 | C11 | 118.5° | 120.0° |
| C14 | O2 | H13 | 109.5° | 117.0° |
| C14 | C11 | C12 | 119.9° | 120.0° |
| C14 | C11 | C10 | 120.8° | 120.1° |
| C12 | C11 | C10 | 119.3° | 119.9° |
| C11 | C12 | C13 | 120.6° | 119.9° |
| C11 | C12 | H9 | 119.7° | 120.0° |
| C11 | C10 | C9 | 120.4° | 119.9° |
| C11 | C10 | H6 | 119.8° | 120.0° |
| C12 | C13 | C8 | 120.1° | 120.0° |
| C12 | C13 | H7 | 120.0° | 120.0° |
| C13 | C12 | H9 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.1° |
| C9 | C10 | H6 | 119.8° | 120.1° |
| C10 | C9 | H12 | 120.0° | 120.0° |
| C13 | C8 | C9 | 119.6° | 120.2° |
| C13 | C8 | N1 | 119.4° | 119.9° |
| C8 | C13 | H7 | 119.9° | 120.0° |
| C9 | C8 | N1 | 121.1° | 119.9° |
| C8 | C9 | H12 | 120.0° | 120.0° |
| C8 | N1 | C7 | 124.5° | 120.0° |
| C8 | N1 | H1 | 105.6° | 120.0° |
| N1 | C7 | C4 | 112.7° | 109.4° |
| C7 | N1 | H1 | 105.6° | 120.0° |
| N1 | C7 | H4 | 108.6° | 109.5° |
| N1 | C7 | H5 | 108.7° | 109.5° |
| C7 | C4 | C5 | 121.0° | 119.9° |
| C7 | C4 | C3 | 120.1° | 120.0° |
| C4 | C7 | H4 | 108.7° | 109.5° |
| C4 | C7 | H5 | 108.6° | 109.5° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.1° |
| C5 | C6 | C1 | 120.2° | 120.0° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H11 | 119.8° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.0° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| C6 | C1 | H8 | 120.1° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C3 | C2 | H10 | 119.9° | 120.0° |
| C2 | C3 | H11 | 119.8° | 120.0° |
| C2 | C1 | H8 | 120.1° | 120.0° |
| C1 | C2 | H10 | 119.9° | 120.0° |
| H4 | C7 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | O2 | C11 | 178.8° | 180.0° |
| O1 | C14 | C11 | C12 | 7.6° | 0.0° |
| O1 | C14 | C11 | C10 | 171.5° | 179.7° |
| O1 | C14 | O2 | H13 | 0.0° | 0.0° |
| O2 | C14 | C11 | C12 | 173.6° | 180.0° |
| O2 | C14 | C11 | C10 | 7.3° | 0.3° |
| C14 | C11 | C12 | C10 | 179.1° | 179.7° |
| C14 | C11 | C12 | C13 | 179.6° | 180.0° |
| C14 | C11 | C10 | C9 | 178.4° | 180.0° |
| C14 | C11 | C10 | H6 | 1.6° | 0.1° |
| C14 | C11 | C12 | H9 | 0.4° | 0.1° |
| C11 | C14 | O2 | H13 | 178.8° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.7° | 0.4° |
| C11 | C12 | C13 | C8 | 1.1° | 0.0° |
| C12 | C11 | C10 | H6 | 179.3° | 179.7° |
| C11 | C12 | C13 | H7 | 178.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.4° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.3° | 0.0° |
| C10 | C11 | C12 | H9 | 179.5° | 179.8° |
| C11 | C10 | C9 | H12 | 178.8° | 179.9° |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.6° | 0.3° |
| C12 | C13 | C8 | N1 | 178.6° | 180.0° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | N1 | 179.8° | 180.0° |
| C13 | C8 | C9 | N1 | 179.2° | 179.7° |
| C13 | C8 | N1 | C7 | 158.5° | 180.0° |
| C13 | C8 | N1 | H1 | 79.5° | 0.4° |
| C8 | C13 | C12 | H9 | 178.9° | 179.9° |
| C13 | C8 | C9 | H12 | 179.5° | 179.7° |
| C9 | C8 | N1 | C7 | 22.3° | 0.3° |
| C9 | C8 | N1 | H1 | 99.7° | 180.0° |
| C8 | C9 | C10 | H6 | 178.8° | 180.0° |
| C9 | C8 | C13 | H7 | 179.4° | 179.6° |
| C8 | N1 | C7 | H1 | 122.0° | 179.7° |
| C8 | N1 | C7 | C4 | 68.4° | 179.7° |
| C8 | N1 | C7 | H4 | 52.1° | 59.7° |
| C8 | N1 | C7 | H5 | 171.1° | 60.3° |
| N1 | C8 | C13 | H7 | 1.4° | 0.0° |
| N1 | C8 | C9 | H12 | 0.3° | 0.1° |
| N1 | C7 | C4 | H4 | 120.5° | 120.0° |
| N1 | C7 | C4 | H5 | 120.5° | 120.0° |
| N1 | C7 | C4 | C5 | 123.9° | 90.3° |
| N1 | C7 | C4 | C3 | 56.4° | 90.0° |
| N1 | C7 | H4 | H5 | 118.5° | 120.0° |
| C7 | C4 | C5 | C3 | 179.6° | 179.7° |
| C7 | C4 | C5 | C6 | 179.9° | 179.7° |
| C7 | C4 | C3 | C2 | 179.9° | 179.8° |
| C4 | C7 | N1 | H1 | 169.6° | 0.0° |
| C7 | C4 | C5 | H2 | 0.1° | 0.3° |
| C4 | C7 | H4 | H5 | 118.5° | 120.0° |
| C7 | C4 | C3 | H11 | 0.1° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C6 | H3 | 179.8° | 179.9° |
| C5 | C4 | C7 | H4 | 3.4° | 149.7° |
| C5 | C4 | C7 | H5 | 115.6° | 29.7° |
| C5 | C4 | C3 | H11 | 179.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C1 | H3 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.7° | 0.0° |
| C5 | C6 | C1 | H8 | 179.3° | 179.9° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C3 | C4 | C5 | H2 | 179.5° | 180.0° |
| C3 | C4 | C7 | H4 | 176.9° | 30.0° |
| C3 | C4 | C7 | H5 | 64.1° | 150.0° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C1 | C2 | H10 | 179.4° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 179.4° | 179.9° |
| C2 | C1 | C6 | H3 | 179.3° | 180.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| H1 | N1 | C7 | H4 | 69.9° | 120.0° |
| H1 | N1 | C7 | H5 | 49.1° | 120.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H3 | C6 | C1 | H8 | 0.7° | 0.0° |
| H6 | C10 | C9 | H12 | 1.2° | 0.0° |
| H7 | C13 | C12 | H9 | 1.1° | 0.1° |
| H8 | C1 | C2 | H10 | 0.6° | 0.0° |
| H10 | C2 | C3 | H11 | 0.0° | 0.1° |
