4GO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C6 | C5 | sing | 1.55Å | 1.53Å | |
| C9 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | N1 | sing | 1.46Å | 1.49Å | |
| N1 | C4 | sing | 1.38Å | 1.36Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.45Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 107.1° | 106.6° |
| C7 | C8 | C9 | 107.5° | 106.6° |
| C8 | C7 | H7 | 110.0° | 110.1° |
| C8 | C7 | H8 | 110.1° | 110.1° |
| C7 | C8 | H9 | 110.0° | 110.0° |
| C7 | C8 | H10 | 110.0° | 110.0° |
| C7 | C6 | C5 | 104.7° | 104.2° |
| C6 | C7 | H7 | 110.1° | 110.0° |
| C6 | C7 | H8 | 110.0° | 110.0° |
| C7 | C6 | H11 | 110.7° | 110.4° |
| C7 | C6 | H12 | 110.7° | 110.5° |
| C8 | C9 | C5 | 104.6° | 104.2° |
| C9 | C8 | H9 | 110.0° | 110.0° |
| C9 | C8 | H10 | 110.0° | 110.1° |
| C8 | C9 | H13 | 110.6° | 110.4° |
| C8 | C9 | H14 | 110.7° | 110.4° |
| C6 | C5 | C9 | 105.8° | 102.8° |
| C6 | C5 | N1 | 113.8° | 110.8° |
| C5 | C6 | H11 | 110.7° | 110.4° |
| C5 | C6 | H12 | 110.7° | 110.5° |
| C6 | C5 | H15 | 109.2° | 110.7° |
| C9 | C5 | N1 | 108.6° | 110.7° |
| C5 | C9 | H13 | 110.7° | 110.6° |
| C5 | C9 | H14 | 110.6° | 110.5° |
| C9 | C5 | H15 | 109.5° | 110.7° |
| C5 | N1 | C4 | 123.5° | 120.0° |
| C5 | N1 | H6 | 105.8° | 120.0° |
| N1 | C5 | H15 | 109.8° | 110.8° |
| N1 | C4 | C3 | 125.3° | 119.5° |
| N1 | C4 | N2 | 112.2° | 119.5° |
| C4 | N1 | H6 | 105.9° | 120.0° |
| C4 | C3 | C2 | 118.6° | 119.4° |
| C3 | C4 | N2 | 122.4° | 120.9° |
| C4 | C3 | H2 | 120.7° | 120.3° |
| C3 | C2 | C1 | 118.4° | 118.5° |
| C3 | C2 | H1 | 120.8° | 120.8° |
| C2 | C3 | H2 | 120.7° | 120.3° |
| C4 | N2 | C10 | 114.6° | 121.6° |
| C2 | C1 | C10 | 119.6° | 119.0° |
| C2 | C1 | C | 117.5° | 120.5° |
| C1 | C2 | H1 | 120.8° | 120.7° |
| N2 | C10 | C1 | 126.3° | 120.5° |
| N2 | C10 | H3 | 116.9° | 119.7° |
| C10 | C1 | C | 122.9° | 120.5° |
| C1 | C10 | H3 | 116.8° | 119.7° |
| C1 | C | O | 123.4° | 120.0° |
| C1 | C | N | 116.4° | 120.0° |
| O | C | N | 120.1° | 120.0° |
| C | N | H4 | 120.0° | 120.0° |
| C | N | H5 | 120.0° | 120.0° |
| H4 | N | H5 | 120.0° | 120.0° |
| H7 | C7 | H8 | 109.5° | 110.1° |
| H9 | C8 | H10 | 109.5° | 110.1° |
| H11 | C6 | H12 | 109.4° | 110.6° |
| H13 | C9 | H14 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 119.6° | 119.3° |
| C8 | C7 | C6 | H8 | 119.6° | 119.3° |
| C7 | C8 | C9 | H9 | 119.7° | 119.3° |
| C7 | C8 | C9 | H10 | 119.7° | 119.3° |
| C8 | C7 | C6 | C5 | 19.0° | 23.6° |
| C7 | C8 | C9 | C5 | 19.2° | 23.6° |
| C8 | C7 | H7 | H8 | 121.1° | 121.5° |
| C7 | C8 | H9 | H10 | 120.9° | 121.4° |
| C8 | C7 | C6 | H11 | 138.3° | 95.0° |
| C8 | C7 | C6 | H12 | 100.2° | 142.3° |
| C7 | C8 | C9 | H13 | 100.0° | 142.3° |
| C7 | C8 | C9 | H14 | 138.4° | 95.1° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | H11 | 119.3° | 118.6° |
| C7 | C6 | C5 | H12 | 119.3° | 118.7° |
| C7 | C6 | C5 | C9 | 31.3° | 37.9° |
| C7 | C6 | C5 | N1 | 87.8° | 156.2° |
| C6 | C7 | H7 | H8 | 121.1° | 121.3° |
| C6 | C7 | C8 | H9 | 119.7° | 119.3° |
| C6 | C7 | C8 | H10 | 119.7° | 119.3° |
| C7 | C6 | H11 | H12 | 122.2° | 122.7° |
| C7 | C6 | C5 | H15 | 149.1° | 80.4° |
| C8 | C9 | C5 | C6 | 31.2° | 37.9° |
| C8 | C9 | C5 | H13 | 119.2° | 118.7° |
| C8 | C9 | C5 | H14 | 119.2° | 118.6° |
| C8 | C9 | C5 | N1 | 91.3° | 156.3° |
| C9 | C8 | C7 | H7 | 119.6° | 119.2° |
| C9 | C8 | C7 | H8 | 119.7° | 119.2° |
| C9 | C8 | H9 | H10 | 120.9° | 121.5° |
| C8 | C9 | H13 | H14 | 122.2° | 122.5° |
| C8 | C9 | C5 | H15 | 148.7° | 80.4° |
| C6 | C5 | C9 | N1 | 122.5° | 118.4° |
| C6 | C5 | C9 | H15 | 117.6° | 118.3° |
| C6 | C5 | N1 | H15 | 122.8° | 123.3° |
| C6 | C5 | N1 | C4 | 62.9° | 155.0° |
| C6 | C5 | N1 | H6 | 175.2° | 24.9° |
| C5 | C6 | C7 | H7 | 100.6° | 142.9° |
| C5 | C6 | C7 | H8 | 138.7° | 95.7° |
| C5 | C6 | H11 | H12 | 122.2° | 122.6° |
| C6 | C5 | C9 | H13 | 88.0° | 156.6° |
| C6 | C5 | C9 | H14 | 150.4° | 80.7° |
| C9 | C5 | N1 | H15 | 119.7° | 123.3° |
| C9 | C5 | N1 | C4 | 179.6° | 91.7° |
| C9 | C5 | N1 | H6 | 57.7° | 88.4° |
| C5 | C9 | C8 | H9 | 138.9° | 95.7° |
| C5 | C9 | C8 | H10 | 100.5° | 142.9° |
| C9 | C5 | C6 | H11 | 150.6° | 80.7° |
| C9 | C5 | C6 | H12 | 88.0° | 156.6° |
| C5 | C9 | H13 | H14 | 122.2° | 122.7° |
| C5 | N1 | C4 | H6 | 121.9° | 179.9° |
| C5 | N1 | C4 | C3 | 1.0° | 0.0° |
| C5 | N1 | C4 | N2 | 176.2° | 180.0° |
| N1 | C5 | C6 | H11 | 31.4° | 37.6° |
| N1 | C5 | C6 | H12 | 152.9° | 85.0° |
| N1 | C5 | C9 | H13 | 149.5° | 85.1° |
| N1 | C5 | C9 | H14 | 27.9° | 37.6° |
| N1 | C4 | C3 | N2 | 174.8° | 180.0° |
| N1 | C4 | C3 | C2 | 173.0° | 180.0° |
| N1 | C4 | N2 | C10 | 173.3° | 179.6° |
| N1 | C4 | C3 | H2 | 7.0° | 0.0° |
| C4 | N1 | C5 | H15 | 59.9° | 31.6° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | N2 | C10 | 2.1° | 0.3° |
| C4 | C3 | C2 | H1 | 179.6° | 179.7° |
| C3 | C4 | N1 | H6 | 122.9° | 180.0° |
| C2 | C3 | C4 | N2 | 1.7° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | C10 | 1.9° | 0.3° |
| C3 | C2 | C1 | C | 176.8° | 179.8° |
| C4 | N2 | C10 | C1 | 0.4° | 0.7° |
| N2 | C4 | C3 | H2 | 178.3° | 180.0° |
| C4 | N2 | C10 | H3 | 179.6° | 180.0° |
| N2 | C4 | N1 | H6 | 61.9° | 0.1° |
| C2 | C1 | C10 | N2 | 1.6° | 0.6° |
| C2 | C1 | C10 | C | 178.6° | 180.0° |
| C2 | C1 | C | O | 14.6° | 0.0° |
| C2 | C1 | C | N | 168.2° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C10 | H3 | 178.4° | 180.0° |
| N2 | C10 | C1 | H3 | 180.0° | 179.3° |
| N2 | C10 | C1 | C | 177.0° | 179.4° |
| C10 | C1 | C | O | 166.8° | 180.0° |
| C10 | C1 | C | N | 10.4° | 0.0° |
| C10 | C1 | C2 | H1 | 178.1° | 180.0° |
| C1 | C | O | N | 177.1° | 180.0° |
| C | C1 | C2 | H1 | 3.2° | 0.0° |
| C | C1 | C10 | H3 | 3.0° | 0.1° |
| C1 | C | N | H4 | 177.3° | 0.0° |
| C1 | C | N | H5 | 2.7° | 180.0° |
| O | C | N | H4 | 0.0° | 180.0° |
| O | C | N | H5 | 180.0° | 0.0° |
| C | N | H4 | H5 | 179.9° | 180.0° |
| H1 | C2 | C3 | H2 | 0.3° | 0.3° |
| H6 | N1 | C5 | H15 | 62.0° | 148.3° |
| H7 | C7 | C8 | H9 | 120.7° | 121.5° |
| H7 | C7 | C8 | H10 | 0.1° | 0.1° |
| H7 | C7 | C6 | H11 | 18.7° | 24.3° |
| H7 | C7 | C6 | H12 | 140.2° | 98.4° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H8 | C7 | C8 | H10 | 120.7° | 121.4° |
| H8 | C7 | C6 | H11 | 102.1° | 145.7° |
| H8 | C7 | C6 | H12 | 19.4° | 23.0° |
| H9 | C8 | C9 | H13 | 19.7° | 23.1° |
| H9 | C8 | C9 | H14 | 101.9° | 145.7° |
| H10 | C8 | C9 | H13 | 140.3° | 98.4° |
| H10 | C8 | C9 | H14 | 18.7° | 24.2° |
| H11 | C6 | C5 | H15 | 91.7° | 161.0° |
| H12 | C6 | C5 | H15 | 29.8° | 38.3° |
| H13 | C9 | C5 | H15 | 29.5° | 38.2° |
| H14 | C9 | C5 | H15 | 92.0° | 161.0° |
