YG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | S1 | sing | 1.66Å | 1.65Å | |
| O3 | S1 | doub | 1.42Å | 1.53Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| S1 | O4 | sing | 1.52Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O7 | C13 | sing | 1.43Å | 1.43Å | |
| C5 | C13 | sing | 1.54Å | 1.50Å | |
| C5 | O5 | sing | 1.44Å | 1.43Å | |
| C13 | C12 | sing | 1.55Å | 1.52Å | |
| O5 | C6 | sing | 1.44Å | 1.44Å | |
| C12 | O6 | sing | 1.43Å | 1.43Å | |
| C12 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | N3 | sing | 1.46Å | 1.47Å | |
| N7 | C10 | doub | 1.32Å | 1.39Å | Aromatic |
| N7 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N6 | sing | 1.32Å | 1.39Å | Aromatic |
| C11 | N3 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C8 | doub | 1.41Å | 1.33Å | Aromatic |
| N3 | C7 | sing | 1.36Å | 1.32Å | Aromatic |
| N6 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.35Å | 1.32Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| O7 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C1 | 110.7° | 109.5° |
| N1 | C2 | C3 | 110.5° | 109.5° |
| C2 | N1 | H9 | 109.5° | 111.0° |
| C2 | N1 | H10 | 109.5° | 111.0° |
| N1 | C2 | H16 | 109.5° | 109.5° |
| C1 | C2 | C3 | 108.9° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 108.6° | 109.5° |
| C2 | C3 | O1 | 120.6° | 120.0° |
| C2 | C3 | N2 | 114.8° | 120.0° |
| C3 | C2 | H16 | 108.5° | 109.5° |
| O1 | C3 | N2 | 124.6° | 120.0° |
| C3 | N2 | S1 | 119.0° | 120.0° |
| C3 | N2 | H12 | 120.5° | 120.0° |
| N2 | S1 | O3 | 111.2° | 106.4° |
| N2 | S1 | O2 | 108.3° | 106.4° |
| N2 | S1 | O4 | 110.9° | 107.2° |
| S1 | N2 | H12 | 120.5° | 120.0° |
| O3 | S1 | O2 | 109.3° | 123.2° |
| O3 | S1 | O4 | 108.7° | 106.4° |
| O2 | S1 | O4 | 108.4° | 106.4° |
| S1 | O4 | C4 | 118.8° | 114.0° |
| O4 | C4 | C5 | 109.4° | 109.5° |
| O4 | C4 | H1 | 109.5° | 109.5° |
| O4 | C4 | H2 | 109.5° | 109.5° |
| C4 | C5 | C13 | 109.8° | 110.4° |
| C4 | C5 | O5 | 110.3° | 110.4° |
| C5 | C4 | H1 | 109.5° | 109.4° |
| C5 | C4 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 111.2° | 110.3° |
| O7 | C13 | C5 | 109.8° | 110.5° |
| O7 | C13 | C12 | 110.8° | 110.5° |
| O7 | C13 | H8 | 112.6° | 110.6° |
| C13 | O7 | H20 | 109.5° | 114.0° |
| C13 | C5 | O5 | 100.8° | 104.8° |
| C5 | C13 | C12 | 100.2° | 104.0° |
| C13 | C5 | H3 | 111.6° | 110.4° |
| C5 | C13 | H8 | 111.5° | 110.5° |
| C5 | O5 | C6 | 105.0° | 105.3° |
| O5 | C5 | H3 | 112.8° | 110.5° |
| C13 | C12 | O6 | 110.0° | 110.5° |
| C13 | C12 | C6 | 103.4° | 104.1° |
| C13 | C12 | H7 | 111.1° | 110.6° |
| C12 | C13 | H8 | 111.3° | 110.5° |
| O5 | C6 | C12 | 105.3° | 104.8° |
| O5 | C6 | N3 | 110.8° | 110.4° |
| O5 | C6 | H4 | 110.8° | 110.5° |
| O6 | C12 | C6 | 108.6° | 110.5° |
| O6 | C12 | H7 | 112.4° | 110.4° |
| C12 | O6 | H19 | 109.5° | 114.0° |
| C12 | C6 | N3 | 109.9° | 110.4° |
| C12 | C6 | H4 | 109.6° | 110.4° |
| C6 | C12 | H7 | 111.0° | 110.5° |
| C6 | N3 | C11 | 130.7° | 126.3° |
| C6 | N3 | C7 | 121.1° | 126.3° |
| N3 | C6 | H4 | 110.3° | 110.3° |
| C10 | N7 | C11 | 119.7° | 120.6° |
| N7 | C10 | N6 | 118.6° | 122.5° |
| N7 | C10 | H6 | 120.7° | 118.7° |
| N7 | C11 | N3 | 132.3° | 134.9° |
| N7 | C11 | C8 | 120.3° | 119.1° |
| C10 | N6 | C9 | 118.3° | 121.2° |
| N6 | C10 | H6 | 120.7° | 118.8° |
| N3 | C11 | C8 | 107.4° | 106.0° |
| C11 | N3 | C7 | 108.2° | 107.4° |
| C11 | C8 | C9 | 121.1° | 118.1° |
| C11 | C8 | N4 | 108.3° | 107.1° |
| N3 | C7 | N4 | 108.2° | 110.0° |
| N3 | C7 | H5 | 125.9° | 125.0° |
| N6 | C9 | C8 | 121.9° | 118.5° |
| N6 | C9 | N5 | 122.3° | 120.8° |
| C7 | N4 | C8 | 107.9° | 109.5° |
| N4 | C7 | H5 | 125.9° | 125.1° |
| C9 | C8 | N4 | 130.6° | 134.7° |
| C8 | C9 | N5 | 115.8° | 120.8° |
| C9 | N5 | H17 | 109.5° | 120.0° |
| C9 | N5 | H18 | 109.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H9 | N1 | H10 | 109.4° | 111.1° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H17 | N5 | H18 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | C3 | 121.7° | 120.0° |
| N1 | C2 | C1 | H16 | 120.2° | 120.0° |
| N1 | C2 | C3 | H16 | 120.0° | 120.0° |
| N1 | C2 | C3 | O1 | 88.7° | 20.0° |
| N1 | C2 | C3 | N2 | 92.0° | 160.0° |
| C2 | N1 | H9 | H10 | 120.0° | 123.9° |
| N1 | C2 | C1 | H13 | 180.0° | 60.0° |
| N1 | C2 | C1 | H14 | 60.0° | 180.0° |
| N1 | C2 | C1 | H15 | 60.0° | 60.0° |
| C1 | C2 | C3 | H16 | 118.1° | 120.0° |
| C1 | C2 | C3 | O1 | 149.5° | 100.0° |
| C1 | C2 | C3 | N2 | 29.9° | 80.0° |
| C1 | C2 | N1 | H9 | 180.0° | 60.0° |
| C1 | C2 | N1 | H10 | 60.0° | 176.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | O1 | N2 | 179.3° | 180.0° |
| C2 | C3 | N2 | S1 | 179.0° | 180.0° |
| C3 | C2 | N1 | H9 | 59.2° | 60.0° |
| C3 | C2 | N1 | H10 | 179.2° | 64.0° |
| C2 | C3 | N2 | H12 | 1.0° | 0.0° |
| C3 | C2 | C1 | H13 | 58.3° | 180.0° |
| C3 | C2 | C1 | H14 | 61.7° | 60.0° |
| C3 | C2 | C1 | H15 | 178.3° | 60.0° |
| O1 | C3 | N2 | S1 | 0.3° | 0.0° |
| O1 | C3 | N2 | H12 | 179.7° | 179.9° |
| O1 | C3 | C2 | H16 | 31.3° | 140.0° |
| C3 | N2 | S1 | H12 | 180.0° | 179.9° |
| C3 | N2 | S1 | O3 | 62.6° | 48.5° |
| C3 | N2 | S1 | O2 | 177.3° | 178.5° |
| C3 | N2 | S1 | O4 | 58.4° | 65.0° |
| N2 | C3 | C2 | H16 | 148.0° | 40.0° |
| N2 | S1 | O3 | O2 | 119.5° | 123.0° |
| N2 | S1 | O3 | O4 | 122.3° | 114.1° |
| N2 | S1 | O2 | O4 | 120.4° | 114.1° |
| N2 | S1 | O4 | C4 | 179.3° | 75.0° |
| O3 | S1 | O2 | O4 | 118.4° | 122.9° |
| O3 | S1 | O4 | C4 | 56.8° | 171.5° |
| O3 | S1 | N2 | H12 | 117.4° | 131.5° |
| O2 | S1 | O4 | C4 | 62.0° | 38.6° |
| O2 | S1 | N2 | H12 | 2.7° | 1.4° |
| S1 | O4 | C4 | C5 | 116.1° | 180.0° |
| S1 | O4 | C4 | H1 | 123.9° | 60.1° |
| S1 | O4 | C4 | H2 | 3.9° | 60.0° |
| O4 | S1 | N2 | H12 | 121.6° | 115.0° |
| O4 | C4 | C5 | H1 | 120.0° | 120.0° |
| O4 | C4 | C5 | H2 | 120.0° | 120.0° |
| O4 | C4 | C5 | C13 | 109.0° | 175.0° |
| O4 | C4 | C5 | O5 | 140.8° | 69.6° |
| O4 | C4 | H1 | H2 | 120.0° | 120.0° |
| O4 | C4 | C5 | H3 | 15.0° | 52.8° |
| C4 | C5 | C13 | O7 | 78.9° | 98.6° |
| C4 | C5 | C13 | O5 | 116.4° | 118.9° |
| C4 | C5 | C13 | H3 | 123.7° | 122.2° |
| C4 | C5 | O5 | H3 | 124.9° | 122.3° |
| C4 | C5 | C13 | C12 | 164.5° | 142.8° |
| C4 | C5 | O5 | C6 | 163.9° | 159.3° |
| C5 | C4 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | C13 | H8 | 46.6° | 24.2° |
| O7 | C13 | C5 | C12 | 116.6° | 118.6° |
| O7 | C13 | C5 | H8 | 125.5° | 122.7° |
| O7 | C13 | C5 | O5 | 164.8° | 142.6° |
| O7 | C13 | C12 | H8 | 126.1° | 122.7° |
| O7 | C13 | C12 | O6 | 30.8° | 0.0° |
| O7 | C13 | C12 | C6 | 146.6° | 118.6° |
| O7 | C13 | C5 | H3 | 44.9° | 23.6° |
| O7 | C13 | C12 | H7 | 94.3° | 122.6° |
| C13 | C5 | O5 | H3 | 119.1° | 118.9° |
| C5 | C13 | C12 | H8 | 118.0° | 118.7° |
| C13 | C5 | O5 | C6 | 47.9° | 40.5° |
| C5 | C13 | C12 | O6 | 85.0° | 118.6° |
| C5 | C13 | C12 | C6 | 30.8° | 0.0° |
| C13 | C5 | C4 | H1 | 131.0° | 55.0° |
| C13 | C5 | C4 | H2 | 11.0° | 65.0° |
| C5 | C13 | C12 | H7 | 149.8° | 118.7° |
| C5 | C13 | O7 | H20 | 51.7° | 180.0° |
| O5 | C5 | C13 | C12 | 48.1° | 24.0° |
| C5 | O5 | C6 | C12 | 27.7° | 40.5° |
| C5 | O5 | C6 | N3 | 146.5° | 159.3° |
| O5 | C5 | C4 | H1 | 20.8° | 170.4° |
| O5 | C5 | C4 | H2 | 99.2° | 50.4° |
| C5 | O5 | C6 | H4 | 90.8° | 78.4° |
| O5 | C5 | C13 | H8 | 69.7° | 94.7° |
| C13 | C12 | C6 | O5 | 3.3° | 24.0° |
| C13 | C12 | O6 | C6 | 112.5° | 114.7° |
| C13 | C12 | O6 | H7 | 124.3° | 122.7° |
| C13 | C12 | C6 | H7 | 119.1° | 118.7° |
| C13 | C12 | C6 | N3 | 116.1° | 142.8° |
| C12 | C13 | C5 | H3 | 71.8° | 95.0° |
| C13 | C12 | C6 | H4 | 122.5° | 95.0° |
| C13 | C12 | O6 | H19 | 180.0° | 65.3° |
| C12 | C13 | O7 | H20 | 161.4° | 65.4° |
| O5 | C6 | C12 | O6 | 113.6° | 142.6° |
| O5 | C6 | C12 | N3 | 119.4° | 118.9° |
| O5 | C6 | C12 | H4 | 119.2° | 118.9° |
| O5 | C6 | N3 | H4 | 123.0° | 122.4° |
| O5 | C6 | N3 | C11 | 31.1° | 158.1° |
| O5 | C6 | N3 | C7 | 149.3° | 21.9° |
| C6 | O5 | C5 | H3 | 71.2° | 78.4° |
| O5 | C6 | C12 | H7 | 122.4° | 94.8° |
| O6 | C12 | C6 | H7 | 124.1° | 122.6° |
| O6 | C12 | C6 | N3 | 127.1° | 98.5° |
| O6 | C12 | C6 | H4 | 5.7° | 23.7° |
| O6 | C12 | C13 | H8 | 157.0° | 122.7° |
| C12 | C6 | N3 | H4 | 121.0° | 122.3° |
| C12 | C6 | N3 | C11 | 84.9° | 86.5° |
| C12 | C6 | N3 | C7 | 94.7° | 93.5° |
| C6 | C12 | C13 | H8 | 87.2° | 118.6° |
| C6 | C12 | O6 | H19 | 67.5° | 180.0° |
| C6 | N3 | C11 | N7 | 0.3° | 0.3° |
| C6 | N3 | C11 | C7 | 179.7° | 180.0° |
| C6 | N3 | C11 | C8 | 179.6° | 180.0° |
| C6 | N3 | C7 | N4 | 179.6° | 180.0° |
| C6 | N3 | C7 | H5 | 0.4° | 0.0° |
| N3 | C6 | C12 | H7 | 3.0° | 24.1° |
| N7 | C10 | N6 | H6 | 180.0° | 179.7° |
| C10 | N7 | C11 | N3 | 180.0° | 179.9° |
| C10 | N7 | C11 | C8 | 0.1° | 0.5° |
| N7 | C10 | N6 | C9 | 0.2° | 0.3° |
| C11 | N7 | C10 | N6 | 0.1° | 0.5° |
| N7 | C11 | N3 | C8 | 179.9° | 179.7° |
| N7 | C11 | N3 | C7 | 180.0° | 179.7° |
| N7 | C11 | C8 | C9 | 0.1° | 0.2° |
| N7 | C11 | C8 | N4 | 179.9° | 179.8° |
| C11 | N7 | C10 | H6 | 179.9° | 179.8° |
| C10 | N6 | C9 | C8 | 0.2° | 0.0° |
| C10 | N6 | C9 | N5 | 180.0° | 179.9° |
| C11 | N3 | C7 | N4 | 0.1° | 0.0° |
| N3 | C11 | C8 | C9 | 179.9° | 180.0° |
| N3 | C11 | C8 | N4 | 0.0° | 0.0° |
| C11 | N3 | C6 | H4 | 154.1° | 35.7° |
| C11 | N3 | C7 | H5 | 179.9° | 180.0° |
| C8 | C11 | N3 | C7 | 0.0° | 0.0° |
| C11 | C8 | C9 | N6 | 0.0° | 0.0° |
| C11 | C8 | N4 | C7 | 0.1° | 0.0° |
| C11 | C8 | C9 | N4 | 180.0° | 180.0° |
| C11 | C8 | C9 | N5 | 179.8° | 179.9° |
| N3 | C7 | N4 | H5 | 180.0° | 180.0° |
| N3 | C7 | N4 | C8 | 0.1° | 0.0° |
| C7 | N3 | C6 | H4 | 26.3° | 144.3° |
| N6 | C9 | C8 | N5 | 179.8° | 179.9° |
| N6 | C9 | C8 | N4 | 179.9° | 180.0° |
| C9 | N6 | C10 | H6 | 179.8° | 180.0° |
| N6 | C9 | N5 | H17 | 0.0° | 180.0° |
| N6 | C9 | N5 | H18 | 120.0° | 0.1° |
| C7 | N4 | C8 | C9 | 179.9° | 180.0° |
| C8 | C9 | N5 | H17 | 179.8° | 0.1° |
| C8 | C9 | N5 | H18 | 60.2° | 180.0° |
| N4 | C8 | C9 | N5 | 0.1° | 0.1° |
| C8 | N4 | C7 | H5 | 179.9° | 180.0° |
| C9 | N5 | H17 | H18 | 120.0° | 179.9° |
| H1 | C4 | C5 | H3 | 105.0° | 67.2° |
| H2 | C4 | C5 | H3 | 134.9° | 172.8° |
| H3 | C5 | C13 | H8 | 170.3° | 146.4° |
| H4 | C6 | C12 | H7 | 118.4° | 146.3° |
| H7 | C12 | C13 | H8 | 31.8° | 0.1° |
| H7 | C12 | O6 | H19 | 55.7° | 57.4° |
| H8 | C13 | O7 | H20 | 73.2° | 57.3° |
| H9 | N1 | C2 | H16 | 60.2° | 180.0° |
| H10 | N1 | C2 | H16 | 59.7° | 56.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H16 | 59.8° | 60.0° |
| H14 | C1 | C2 | H16 | 179.8° | 60.0° |
| H15 | C1 | C2 | H16 | 60.2° | 180.0° |
