4G3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C10 | sing | 1.36Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C4 | sing | 1.38Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.39Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 118.1° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C9 | C8 | H1 | 119.6° | 119.9° |
| C8 | C9 | H4 | 120.9° | 120.0° |
| C9 | C10 | O1 | 122.2° | 120.0° |
| C9 | C10 | C11 | 122.3° | 119.9° |
| C10 | C9 | H4 | 121.0° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.1° |
| C7 | C8 | H1 | 119.5° | 120.0° |
| C8 | C7 | H3 | 119.9° | 119.9° |
| O1 | C10 | C11 | 115.5° | 120.1° |
| C10 | O1 | H13 | 109.5° | 114.0° |
| C10 | C11 | C6 | 118.1° | 119.9° |
| C10 | C11 | H6 | 120.9° | 120.0° |
| C7 | C6 | C11 | 120.4° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C6 | C7 | H3 | 119.9° | 119.9° |
| C11 | C6 | C5 | 118.7° | 120.0° |
| C6 | C11 | H6 | 121.0° | 120.0° |
| C6 | C5 | N1 | 107.2° | 109.5° |
| C6 | C5 | H8 | 110.0° | 109.4° |
| C6 | C5 | H9 | 110.0° | 109.5° |
| C5 | N1 | C4 | 121.2° | 120.0° |
| N1 | C5 | H8 | 110.0° | 109.4° |
| N1 | C5 | H9 | 110.1° | 109.5° |
| C5 | N1 | H12 | 106.5° | 120.0° |
| N1 | C4 | C3 | 123.1° | 119.5° |
| N1 | C4 | N2 | 113.0° | 119.5° |
| C4 | N1 | H12 | 106.4° | 120.0° |
| C4 | C3 | C2 | 116.6° | 119.4° |
| C3 | C4 | N2 | 123.9° | 121.0° |
| C4 | C3 | H5 | 121.7° | 120.3° |
| C3 | C2 | C1 | 120.0° | 118.5° |
| C3 | C2 | H2 | 120.0° | 120.7° |
| C2 | C3 | H5 | 121.7° | 120.3° |
| C4 | N2 | C12 | 116.8° | 121.6° |
| C2 | C1 | C12 | 119.6° | 119.0° |
| C2 | C1 | C | 119.5° | 120.5° |
| C1 | C2 | H2 | 120.0° | 120.8° |
| N2 | C12 | C1 | 123.1° | 120.6° |
| N2 | C12 | H7 | 118.5° | 119.7° |
| C12 | C1 | C | 120.9° | 120.5° |
| C1 | C12 | H7 | 118.4° | 119.7° |
| C1 | C | O | 123.2° | 120.0° |
| C1 | C | N | 116.2° | 120.0° |
| O | C | N | 120.6° | 120.0° |
| C | N | H10 | 120.0° | 120.0° |
| C | N | H11 | 120.0° | 120.1° |
| H8 | C5 | H9 | 109.4° | 109.4° |
| H10 | N | H11 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.6° |
| C8 | C9 | C10 | O1 | 178.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C9 | C8 | C7 | C6 | 0.3° | 0.4° |
| C9 | C8 | C7 | H3 | 179.7° | 179.7° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C9 | C10 | O1 | C11 | 178.6° | 179.5° |
| C9 | C10 | C11 | C6 | 1.2° | 0.8° |
| C10 | C9 | C8 | H1 | 179.0° | 179.7° |
| C9 | C10 | C11 | H6 | 178.8° | 179.7° |
| C9 | C10 | O1 | H13 | 180.0° | 90.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 1.2° | 0.0° |
| C8 | C7 | C6 | C5 | 175.4° | 180.0° |
| C7 | C8 | C9 | H4 | 179.0° | 180.0° |
| O1 | C10 | C11 | C6 | 177.4° | 179.7° |
| O1 | C10 | C9 | H4 | 1.2° | 0.0° |
| O1 | C10 | C11 | H6 | 2.6° | 0.2° |
| C10 | C11 | C6 | C7 | 1.9° | 0.5° |
| C10 | C11 | C6 | H6 | 180.0° | 179.5° |
| C10 | C11 | C6 | C5 | 174.8° | 179.5° |
| C11 | C10 | C9 | H4 | 179.7° | 179.4° |
| C11 | C10 | O1 | H13 | 1.4° | 89.4° |
| C7 | C6 | C11 | C5 | 176.8° | 180.0° |
| C7 | C6 | C5 | N1 | 119.6° | 90.0° |
| C6 | C7 | C8 | H1 | 179.7° | 180.0° |
| C7 | C6 | C11 | H6 | 178.1° | 180.0° |
| C7 | C6 | C5 | H8 | 0.1° | 150.0° |
| C7 | C6 | C5 | H9 | 120.8° | 30.1° |
| C11 | C6 | C5 | N1 | 57.2° | 90.0° |
| C11 | C6 | C7 | H3 | 178.8° | 180.0° |
| C11 | C6 | C5 | H8 | 176.8° | 30.0° |
| C11 | C6 | C5 | H9 | 62.5° | 149.9° |
| C6 | C5 | N1 | H8 | 119.7° | 119.9° |
| C6 | C5 | N1 | H9 | 119.7° | 120.1° |
| C6 | C5 | N1 | C4 | 79.2° | 180.0° |
| C5 | C6 | C7 | H3 | 4.5° | 0.0° |
| C5 | C6 | C11 | H6 | 5.2° | 0.0° |
| C6 | C5 | H8 | H9 | 121.0° | 120.0° |
| C6 | C5 | N1 | H12 | 159.2° | 0.1° |
| C5 | N1 | C4 | H12 | 121.6° | 179.9° |
| C5 | N1 | C4 | C3 | 4.8° | 0.0° |
| C5 | N1 | C4 | N2 | 172.4° | 179.9° |
| N1 | C5 | H8 | H9 | 121.0° | 120.0° |
| N1 | C4 | C3 | N2 | 176.9° | 180.0° |
| N1 | C4 | C3 | C2 | 177.6° | 180.0° |
| N1 | C4 | N2 | C12 | 176.7° | 179.7° |
| N1 | C4 | C3 | H5 | 2.4° | 0.0° |
| C4 | N1 | C5 | H8 | 40.5° | 60.1° |
| C4 | N1 | C5 | H9 | 161.2° | 59.9° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.0° |
| C3 | C4 | N2 | C12 | 0.5° | 0.3° |
| C4 | C3 | C2 | H2 | 178.6° | 179.7° |
| C3 | C4 | N1 | H12 | 116.8° | 180.0° |
| C2 | C3 | C4 | N2 | 0.7° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.6° |
| C3 | C2 | C1 | C12 | 0.9° | 0.3° |
| C3 | C2 | C1 | C | 178.0° | 179.7° |
| C4 | N2 | C12 | C1 | 1.1° | 0.6° |
| N2 | C4 | C3 | H5 | 179.3° | 180.0° |
| C4 | N2 | C12 | H7 | 178.9° | 180.0° |
| N2 | C4 | N1 | H12 | 65.9° | 0.0° |
| C2 | C1 | C12 | N2 | 0.4° | 0.6° |
| C2 | C1 | C12 | C | 178.9° | 179.9° |
| C2 | C1 | C | O | 25.1° | 0.1° |
| C2 | C1 | C | N | 153.7° | 180.0° |
| C1 | C2 | C3 | H5 | 178.6° | 180.0° |
| C2 | C1 | C12 | H7 | 179.6° | 180.0° |
| N2 | C12 | C1 | H7 | 180.0° | 179.4° |
| N2 | C12 | C1 | C | 179.4° | 179.4° |
| C12 | C1 | C | O | 155.9° | 180.0° |
| C12 | C1 | C | N | 25.3° | 0.0° |
| C12 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C | O | N | 178.7° | 179.9° |
| C | C1 | C2 | H2 | 1.9° | 0.1° |
| C | C1 | C12 | H7 | 0.6° | 0.1° |
| C1 | C | N | H10 | 178.8° | 0.0° |
| C1 | C | N | H11 | 1.2° | 180.0° |
| O | C | N | H10 | 0.0° | 180.0° |
| O | C | N | H11 | 180.0° | 0.0° |
| C | N | H10 | H11 | 179.9° | 180.0° |
| H1 | C8 | C7 | H3 | 0.3° | 0.1° |
| H1 | C8 | C9 | H4 | 1.0° | 0.3° |
| H2 | C2 | C3 | H5 | 1.4° | 0.3° |
| H8 | C5 | N1 | H12 | 81.1° | 120.0° |
| H9 | C5 | N1 | H12 | 39.6° | 120.0° |
