YDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.33Å | |
| N7 | C1 | doub | 1.33Å | 1.36Å | Aromatic |
| N7 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | N6 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N5 | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.37Å | Aromatic |
| N5 | C11 | doub | 1.30Å | 1.31Å | Aromatic |
| N6 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C9 | N4 | sing | 1.46Å | 1.46Å | |
| O3 | S1 | doub | 1.42Å | 1.42Å | |
| C4 | O5 | sing | 1.44Å | 1.42Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| N4 | S1 | sing | 1.66Å | 1.62Å | |
| N3 | S1 | sing | 1.66Å | 1.61Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| O5 | C7 | sing | 1.44Å | 1.44Å | |
| S1 | O4 | doub | 1.42Å | 1.42Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | O2 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N7 | 118.6° | 120.7° |
| N1 | C1 | C2 | 123.2° | 120.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.0° |
| C1 | N7 | C12 | 121.1° | 121.2° |
| N7 | C1 | C2 | 118.2° | 118.5° |
| N7 | C12 | N6 | 122.9° | 122.5° |
| N7 | C12 | H14 | 118.5° | 118.7° |
| C1 | C2 | N5 | 132.8° | 134.7° |
| C1 | C2 | C3 | 116.4° | 118.2° |
| C12 | N6 | C3 | 116.8° | 120.7° |
| N6 | C12 | H14 | 118.6° | 118.8° |
| N5 | C2 | C3 | 110.8° | 107.1° |
| C2 | N5 | C11 | 103.8° | 109.5° |
| C2 | C3 | N6 | 124.7° | 119.0° |
| C2 | C3 | N2 | 106.1° | 106.0° |
| N5 | C11 | N2 | 113.8° | 110.0° |
| N5 | C11 | H13 | 123.1° | 125.1° |
| N6 | C3 | N2 | 129.2° | 135.0° |
| C3 | N2 | C11 | 105.6° | 107.4° |
| C3 | N2 | C4 | 126.7° | 126.3° |
| C11 | N2 | C4 | 127.7° | 126.3° |
| N2 | C11 | H13 | 123.1° | 125.0° |
| N2 | C4 | O5 | 109.2° | 110.3° |
| N2 | C4 | C5 | 111.2° | 110.3° |
| N2 | C4 | H4 | 109.9° | 110.4° |
| C10 | C9 | N4 | 111.8° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C10 | C9 | H15 | 108.8° | 109.4° |
| C10 | C9 | H16 | 108.9° | 109.5° |
| C9 | N4 | S1 | 119.5° | 120.0° |
| N4 | C9 | H15 | 108.9° | 109.5° |
| N4 | C9 | H16 | 108.9° | 109.5° |
| C9 | N4 | H17 | 106.9° | 120.0° |
| O3 | S1 | N4 | 108.4° | 106.4° |
| O3 | S1 | N3 | 106.9° | 106.4° |
| O3 | S1 | O4 | 119.8° | 123.2° |
| O5 | C4 | C5 | 107.0° | 104.8° |
| C4 | O5 | C7 | 109.8° | 105.2° |
| O5 | C4 | H4 | 110.4° | 110.4° |
| C4 | C5 | C6 | 102.0° | 104.0° |
| C4 | C5 | O1 | 110.0° | 110.5° |
| C5 | C4 | H4 | 109.0° | 110.4° |
| C4 | C5 | H5 | 110.4° | 110.5° |
| N4 | S1 | N3 | 108.0° | 107.2° |
| N4 | S1 | O4 | 106.0° | 106.4° |
| S1 | N4 | H17 | 106.9° | 120.0° |
| S1 | N3 | C8 | 118.4° | 120.0° |
| N3 | S1 | O4 | 107.2° | 106.4° |
| S1 | N3 | H3 | 107.2° | 120.0° |
| N3 | C8 | C7 | 109.9° | 109.5° |
| C8 | N3 | H3 | 107.2° | 120.0° |
| N3 | C8 | H8 | 109.4° | 109.5° |
| N3 | C8 | H9 | 109.3° | 109.5° |
| O5 | C7 | C8 | 109.2° | 110.4° |
| O5 | C7 | C6 | 104.8° | 104.8° |
| O5 | C7 | H7 | 109.8° | 110.4° |
| C6 | C5 | O1 | 111.5° | 110.5° |
| C5 | C6 | C7 | 101.5° | 104.0° |
| C5 | C6 | O2 | 111.8° | 110.5° |
| C6 | C5 | H5 | 110.4° | 110.5° |
| C5 | C6 | H6 | 110.1° | 110.5° |
| O1 | C5 | H5 | 112.2° | 110.6° |
| C5 | O1 | H18 | 109.5° | 114.0° |
| C8 | C7 | C6 | 115.3° | 110.4° |
| C8 | C7 | H7 | 109.0° | 110.3° |
| C7 | C8 | H8 | 109.4° | 109.5° |
| C7 | C8 | H9 | 109.4° | 109.5° |
| C7 | C6 | O2 | 111.2° | 110.5° |
| C7 | C6 | H6 | 110.2° | 110.5° |
| C6 | C7 | H7 | 108.7° | 110.4° |
| O2 | C6 | H6 | 111.7° | 110.6° |
| C6 | O2 | H19 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N7 | C2 | 179.5° | 179.7° |
| N1 | C1 | N7 | C12 | 179.8° | 179.7° |
| N1 | C1 | C2 | N5 | 0.1° | 0.0° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C1 | N7 | C12 | N6 | 0.1° | 0.6° |
| N7 | C1 | C2 | N5 | 179.3° | 179.7° |
| N7 | C1 | C2 | C3 | 0.4° | 0.3° |
| N7 | C1 | N1 | H1 | 0.0° | 179.7° |
| N7 | C1 | N1 | H2 | 120.0° | 0.6° |
| C1 | N7 | C12 | H14 | 179.9° | 179.6° |
| C12 | N7 | C1 | C2 | 0.3° | 0.6° |
| N7 | C12 | N6 | H14 | 180.0° | 179.8° |
| N7 | C12 | N6 | C3 | 0.1° | 0.2° |
| C1 | C2 | N5 | C3 | 179.8° | 180.0° |
| C1 | C2 | N5 | C11 | 179.8° | 180.0° |
| C1 | C2 | C3 | N6 | 0.4° | 0.0° |
| C1 | C2 | C3 | N2 | 179.9° | 180.0° |
| C2 | C1 | N1 | H1 | 179.4° | 0.0° |
| C2 | C1 | N1 | H2 | 60.5° | 179.7° |
| C12 | N6 | C3 | C2 | 0.1° | 0.0° |
| C12 | N6 | C3 | N2 | 179.6° | 180.0° |
| N5 | C2 | C3 | N6 | 179.5° | 180.0° |
| N5 | C2 | C3 | N2 | 0.1° | 0.0° |
| C2 | N5 | C11 | N2 | 0.2° | 0.0° |
| C2 | N5 | C11 | H13 | 179.8° | 179.9° |
| C3 | C2 | N5 | C11 | 0.0° | 0.0° |
| C2 | C3 | N6 | N2 | 179.5° | 180.0° |
| C2 | C3 | N2 | C11 | 0.2° | 0.0° |
| C2 | C3 | N2 | C4 | 178.6° | 180.0° |
| N5 | C11 | N2 | C3 | 0.2° | 0.1° |
| N5 | C11 | N2 | H13 | 180.0° | 179.9° |
| N5 | C11 | N2 | C4 | 178.6° | 180.0° |
| N6 | C3 | N2 | C11 | 179.4° | 180.0° |
| N6 | C3 | N2 | C4 | 1.0° | 0.0° |
| C3 | N6 | C12 | H14 | 179.9° | 180.0° |
| C3 | N2 | C11 | C4 | 178.4° | 180.0° |
| C3 | N2 | C4 | O5 | 116.3° | 156.4° |
| C3 | N2 | C4 | C5 | 125.8° | 88.2° |
| C3 | N2 | C4 | H4 | 5.0° | 34.1° |
| C3 | N2 | C11 | H13 | 179.8° | 179.9° |
| C11 | N2 | C4 | O5 | 65.6° | 23.5° |
| C11 | N2 | C4 | C5 | 52.3° | 91.9° |
| C11 | N2 | C4 | H4 | 173.0° | 145.8° |
| N2 | C4 | O5 | C5 | 120.5° | 118.8° |
| N2 | C4 | O5 | H4 | 121.0° | 122.3° |
| N2 | C4 | C5 | H4 | 121.3° | 122.3° |
| N2 | C4 | O5 | C7 | 118.0° | 159.3° |
| N2 | C4 | C5 | C6 | 94.2° | 142.8° |
| N2 | C4 | C5 | O1 | 147.4° | 98.6° |
| N2 | C4 | C5 | H5 | 23.1° | 24.2° |
| C4 | N2 | C11 | H13 | 1.4° | 0.1° |
| C10 | C9 | N4 | H15 | 120.3° | 119.9° |
| C10 | C9 | N4 | H16 | 120.4° | 120.0° |
| C10 | C9 | N4 | S1 | 176.2° | 164.9° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 119.9° |
| C10 | C9 | H15 | H16 | 118.9° | 120.0° |
| C10 | C9 | N4 | H17 | 54.8° | 15.0° |
| C9 | N4 | S1 | O3 | 78.3° | 48.5° |
| C9 | N4 | S1 | H17 | 121.4° | 179.9° |
| C9 | N4 | S1 | N3 | 37.3° | 65.0° |
| C9 | N4 | S1 | O4 | 151.9° | 178.5° |
| N4 | C9 | C10 | H10 | 180.0° | 60.0° |
| N4 | C9 | C10 | H11 | 60.0° | 60.0° |
| N4 | C9 | C10 | H12 | 60.0° | 180.0° |
| N4 | C9 | H15 | H16 | 118.9° | 120.0° |
| O3 | S1 | N4 | N3 | 115.5° | 113.6° |
| O3 | S1 | N4 | O4 | 129.8° | 132.9° |
| O3 | S1 | N3 | O4 | 129.6° | 132.9° |
| O3 | S1 | N3 | C8 | 119.1° | 178.5° |
| O3 | S1 | N3 | H3 | 2.2° | 1.4° |
| O3 | S1 | N4 | H17 | 160.3° | 131.4° |
| O5 | C4 | C5 | H4 | 119.5° | 118.9° |
| O5 | C4 | C5 | C6 | 25.0° | 24.0° |
| O5 | C4 | C5 | O1 | 93.4° | 142.6° |
| C4 | O5 | C7 | C8 | 145.5° | 159.4° |
| C4 | O5 | C7 | C6 | 21.5° | 40.5° |
| O5 | C4 | C5 | H5 | 142.3° | 94.6° |
| C4 | O5 | C7 | H7 | 95.2° | 78.3° |
| C5 | C4 | O5 | C7 | 2.4° | 40.5° |
| C4 | C5 | C6 | O1 | 117.3° | 118.6° |
| C4 | C5 | C6 | H5 | 117.3° | 118.6° |
| C4 | C5 | O1 | H5 | 123.3° | 122.7° |
| C4 | C5 | C6 | C7 | 36.5° | 0.0° |
| C4 | C5 | C6 | O2 | 155.1° | 118.6° |
| C4 | C5 | C6 | H6 | 80.2° | 118.6° |
| C4 | C5 | O1 | H18 | 180.0° | 180.0° |
| N4 | S1 | N3 | O4 | 113.9° | 113.5° |
| N4 | S1 | N3 | C8 | 124.4° | 65.0° |
| N4 | S1 | N3 | H3 | 114.3° | 115.0° |
| S1 | N4 | C9 | H15 | 63.5° | 45.0° |
| S1 | N4 | C9 | H16 | 55.8° | 75.0° |
| S1 | N3 | C8 | H3 | 121.3° | 179.9° |
| S1 | N3 | C8 | C7 | 137.8° | 165.0° |
| S1 | N3 | C8 | H8 | 17.7° | 75.0° |
| S1 | N3 | C8 | H9 | 102.2° | 45.0° |
| N3 | S1 | N4 | H17 | 84.2° | 115.0° |
| N3 | C8 | C7 | O5 | 73.6° | 69.6° |
| C8 | N3 | S1 | O4 | 10.5° | 48.6° |
| N3 | C8 | C7 | H8 | 120.0° | 120.1° |
| N3 | C8 | C7 | H9 | 120.0° | 120.0° |
| N3 | C8 | C7 | C6 | 44.0° | 175.0° |
| N3 | C8 | C7 | H7 | 166.5° | 52.7° |
| N3 | C8 | H8 | H9 | 119.8° | 120.0° |
| O5 | C7 | C6 | C5 | 36.1° | 24.0° |
| O5 | C7 | C8 | C6 | 117.6° | 115.4° |
| O5 | C7 | C8 | H7 | 119.9° | 122.3° |
| O5 | C7 | C6 | H7 | 117.4° | 118.9° |
| O5 | C7 | C6 | O2 | 155.1° | 142.6° |
| C7 | O5 | C4 | H4 | 121.0° | 78.3° |
| O5 | C7 | C6 | H6 | 80.5° | 94.6° |
| O5 | C7 | C8 | H8 | 166.3° | 50.5° |
| O5 | C7 | C8 | H9 | 46.4° | 170.4° |
| O4 | S1 | N3 | H3 | 131.8° | 131.5° |
| O4 | S1 | N4 | H17 | 30.5° | 1.5° |
| C6 | C5 | O1 | H5 | 124.4° | 122.6° |
| C5 | C6 | C7 | C8 | 156.1° | 142.9° |
| C5 | C6 | C7 | O2 | 119.0° | 118.6° |
| C5 | C6 | C7 | H6 | 116.6° | 118.6° |
| C5 | C6 | O2 | H6 | 123.8° | 122.7° |
| C6 | C5 | C4 | H4 | 144.4° | 94.9° |
| C5 | C6 | C7 | H7 | 81.2° | 94.9° |
| C6 | C5 | O1 | H18 | 67.6° | 65.4° |
| C5 | C6 | O2 | H19 | 180.0° | 61.5° |
| O1 | C5 | C6 | C7 | 80.8° | 118.6° |
| O1 | C5 | C6 | O2 | 37.8° | 0.0° |
| O1 | C5 | C4 | H4 | 26.1° | 23.7° |
| O1 | C5 | C6 | H6 | 162.5° | 122.7° |
| C8 | C7 | C6 | H7 | 122.6° | 122.2° |
| C8 | C7 | C6 | O2 | 84.9° | 98.5° |
| C7 | C8 | N3 | H3 | 100.9° | 15.1° |
| C8 | C7 | C6 | H6 | 39.5° | 24.3° |
| C7 | C8 | H8 | H9 | 119.8° | 120.0° |
| C7 | C6 | O2 | H6 | 123.5° | 122.7° |
| C7 | C6 | C5 | H5 | 153.8° | 118.6° |
| C6 | C7 | C8 | H8 | 76.1° | 65.0° |
| C6 | C7 | C8 | H9 | 164.0° | 55.0° |
| C7 | C6 | O2 | H19 | 67.3° | 176.1° |
| O2 | C6 | C5 | H5 | 87.6° | 122.7° |
| O2 | C6 | C7 | H7 | 37.8° | 23.8° |
| H3 | N3 | C8 | H8 | 139.0° | 105.0° |
| H3 | N3 | C8 | H9 | 19.1° | 135.1° |
| H4 | C4 | C5 | H5 | 98.3° | 146.5° |
| H5 | C5 | C6 | H6 | 37.1° | 0.0° |
| H5 | C5 | O1 | H18 | 56.7° | 57.2° |
| H6 | C6 | C7 | H7 | 162.2° | 146.5° |
| H6 | C6 | O2 | H19 | 56.2° | 61.2° |
| H7 | C7 | C8 | H8 | 46.5° | 172.8° |
| H7 | C7 | C8 | H9 | 73.5° | 67.3° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H10 | C10 | C9 | H15 | 59.6° | 59.9° |
| H10 | C10 | C9 | H16 | 59.6° | 180.0° |
| H11 | C10 | C9 | H15 | 60.4° | 180.0° |
| H11 | C10 | C9 | H16 | 179.6° | 60.0° |
| H12 | C10 | C9 | H15 | 179.6° | 60.1° |
| H12 | C10 | C9 | H16 | 60.4° | 60.0° |
| H15 | C9 | N4 | H17 | 175.1° | 134.9° |
| H16 | C9 | N4 | H17 | 65.6° | 105.1° |
