Y0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C8 | sing | 1.35Å | 1.33Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.47Å | 1.43Å | |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | S1 | sing | 1.71Å | 1.69Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C3 | C5 | sing | 1.53Å | 1.49Å | |
| N2 | C14 | sing | 1.47Å | 1.46Å | |
| C9 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.4° | 120.0° |
| O1 | C1 | N2 | 120.4° | 120.0° |
| C1 | N1 | C2 | 122.5° | 120.0° |
| N1 | C1 | N2 | 118.2° | 120.0° |
| C1 | N1 | H1 | 118.8° | 120.0° |
| N1 | C2 | C3 | 111.3° | 109.5° |
| C2 | N1 | H1 | 118.8° | 120.0° |
| N1 | C2 | H3 | 109.0° | 109.5° |
| N1 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | C4 | 119.1° | 117.5° |
| C2 | C3 | C5 | 119.6° | 117.5° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | H4 | 115.5° | 115.5° |
| C3 | C4 | C5 | 59.9° | 60.0° |
| C4 | C3 | C5 | 60.1° | 60.0° |
| C3 | C4 | H5 | 120.0° | 117.5° |
| C3 | C4 | H6 | 120.0° | 117.5° |
| C4 | C3 | H4 | 115.6° | 117.5° |
| C4 | C5 | C3 | 60.0° | 60.0° |
| C5 | C4 | H5 | 120.0° | 117.5° |
| C5 | C4 | H6 | 120.0° | 117.6° |
| C4 | C5 | H7 | 120.0° | 117.5° |
| C4 | C5 | H8 | 120.0° | 117.5° |
| C1 | N2 | C6 | 119.8° | 120.6° |
| C1 | N2 | C14 | 123.0° | 120.7° |
| N2 | C6 | C7 | 112.4° | 108.7° |
| C6 | N2 | C14 | 113.5° | 118.7° |
| N2 | C6 | H10 | 108.7° | 109.6° |
| N2 | C6 | H9 | 108.7° | 109.6° |
| C6 | C7 | N3 | 109.2° | 108.6° |
| C7 | C6 | H10 | 108.8° | 109.6° |
| C7 | C6 | H9 | 108.7° | 109.6° |
| C6 | C7 | H12 | 109.5° | 109.6° |
| C6 | C7 | H11 | 109.5° | 109.6° |
| C7 | N3 | C8 | 127.8° | 120.6° |
| C7 | N3 | C13 | 115.2° | 118.8° |
| N3 | C7 | H12 | 109.5° | 109.6° |
| N3 | C7 | H11 | 109.6° | 109.6° |
| N3 | C8 | O2 | 120.0° | 120.0° |
| N3 | C8 | C9 | 120.5° | 120.0° |
| C8 | N3 | C13 | 116.9° | 120.6° |
| O2 | C8 | C9 | 119.2° | 120.0° |
| C8 | C9 | C10 | 131.5° | 125.5° |
| C8 | C9 | S1 | 117.9° | 125.5° |
| C9 | C10 | C11 | 111.1° | 113.4° |
| C10 | C9 | S1 | 110.4° | 109.0° |
| C9 | C10 | H13 | 124.4° | 123.3° |
| C10 | C11 | C12 | 113.2° | 115.1° |
| C11 | C10 | H13 | 124.5° | 123.3° |
| C10 | C11 | H14 | 123.4° | 122.5° |
| C11 | C12 | S1 | 112.3° | 111.0° |
| C12 | C11 | H14 | 123.4° | 122.5° |
| C11 | C12 | H15 | 123.8° | 124.5° |
| C12 | S1 | C9 | 92.1° | 91.6° |
| S1 | C12 | H15 | 123.8° | 124.5° |
| N3 | C13 | C14 | 111.2° | 108.6° |
| N3 | C13 | H17 | 109.0° | 109.6° |
| N3 | C13 | H16 | 109.1° | 109.6° |
| C13 | C14 | N2 | 111.6° | 108.7° |
| C14 | C13 | H17 | 109.0° | 109.7° |
| C14 | C13 | H16 | 109.1° | 109.6° |
| C13 | C14 | H19 | 109.0° | 109.6° |
| C13 | C14 | H18 | 108.9° | 109.6° |
| C3 | C5 | H7 | 120.0° | 117.5° |
| C3 | C5 | H8 | 120.0° | 117.6° |
| C5 | C3 | H4 | 115.7° | 117.5° |
| N2 | C14 | H19 | 108.9° | 109.6° |
| N2 | C14 | H18 | 108.9° | 109.7° |
| H5 | C4 | H6 | 109.5° | 115.5° |
| H7 | C5 | H8 | 109.5° | 115.5° |
| H10 | C6 | H9 | 109.5° | 109.6° |
| H12 | C7 | H11 | 109.5° | 109.8° |
| H17 | C13 | H16 | 109.5° | 109.8° |
| H19 | C14 | H18 | 109.4° | 109.6° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 177.1° | 180.0° |
| O1 | C1 | N1 | C2 | 17.4° | 5.1° |
| O1 | C1 | N2 | C6 | 4.2° | 5.2° |
| O1 | C1 | N2 | C14 | 153.0° | 174.6° |
| O1 | C1 | N1 | H1 | 162.6° | 174.6° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 147.3° | 179.7° |
| N1 | C1 | N2 | C6 | 172.9° | 174.8° |
| N1 | C1 | N2 | C14 | 29.8° | 5.4° |
| C1 | N1 | C2 | H3 | 92.5° | 60.3° |
| C1 | N1 | C2 | H2 | 27.0° | 59.7° |
| N1 | C2 | C3 | H3 | 120.3° | 120.0° |
| N1 | C2 | C3 | H2 | 120.3° | 120.0° |
| N1 | C2 | C3 | C4 | 161.0° | 175.1° |
| C2 | N1 | C1 | N2 | 159.7° | 174.9° |
| N1 | C2 | C3 | C5 | 90.8° | 116.3° |
| N1 | C2 | H3 | H2 | 119.1° | 120.0° |
| N1 | C2 | C3 | H4 | 54.6° | 29.3° |
| C2 | C3 | C4 | C5 | 109.4° | 107.5° |
| C2 | C3 | C4 | H4 | 144.4° | 145.0° |
| C2 | C3 | C5 | H4 | 145.3° | 145.0° |
| C3 | C2 | N1 | H1 | 32.8° | 0.0° |
| C2 | C3 | C4 | H5 | 0.1° | 145.0° |
| C2 | C3 | C4 | H6 | 141.2° | 0.1° |
| C2 | C3 | C5 | H7 | 0.9° | 0.0° |
| C2 | C3 | C5 | H8 | 141.9° | 145.0° |
| C3 | C2 | H3 | H2 | 119.2° | 120.0° |
| C3 | C4 | C5 | H5 | 109.4° | 107.4° |
| C3 | C4 | C5 | H6 | 109.4° | 107.5° |
| C4 | C3 | C5 | H4 | 106.1° | 107.5° |
| C3 | C4 | H5 | H6 | 144.8° | 145.6° |
| C4 | C3 | C5 | H7 | 109.5° | 107.5° |
| C4 | C3 | C5 | H8 | 109.5° | 107.5° |
| C4 | C3 | C2 | H3 | 40.7° | 64.9° |
| C4 | C3 | C2 | H2 | 78.8° | 55.1° |
| C5 | C4 | H5 | H6 | 144.8° | 145.8° |
| C4 | C5 | H7 | H8 | 144.8° | 145.7° |
| C1 | N2 | C6 | C14 | 159.3° | 179.8° |
| C1 | N2 | C6 | C7 | 149.3° | 124.7° |
| C1 | N2 | C14 | C13 | 155.7° | 124.7° |
| N2 | C1 | N1 | H1 | 20.3° | 5.4° |
| C1 | N2 | C6 | H10 | 28.9° | 115.5° |
| C1 | N2 | C6 | H9 | 90.2° | 4.9° |
| C1 | N2 | C14 | H19 | 83.9° | 5.0° |
| C1 | N2 | C14 | H18 | 35.4° | 115.4° |
| N2 | C6 | C7 | H10 | 120.4° | 119.8° |
| N2 | C6 | C7 | H9 | 120.4° | 119.8° |
| N2 | C6 | C7 | N3 | 57.3° | 49.5° |
| C6 | N2 | C14 | C13 | 45.8° | 55.5° |
| N2 | C6 | H10 | H9 | 118.7° | 120.4° |
| N2 | C6 | C7 | H12 | 62.7° | 169.3° |
| N2 | C6 | C7 | H11 | 177.3° | 70.2° |
| C6 | N2 | C14 | H19 | 74.6° | 175.2° |
| C6 | N2 | C14 | H18 | 166.1° | 64.4° |
| C6 | C7 | N3 | H12 | 119.9° | 119.8° |
| C6 | C7 | N3 | H11 | 120.0° | 119.7° |
| C6 | C7 | N3 | C8 | 129.9° | 124.8° |
| C6 | C7 | N3 | C13 | 47.5° | 55.0° |
| C7 | C6 | N2 | C14 | 10.0° | 55.5° |
| C7 | C6 | H10 | H9 | 118.7° | 120.3° |
| C6 | C7 | H12 | H11 | 120.1° | 120.4° |
| C7 | N3 | C8 | C13 | 177.4° | 179.7° |
| C7 | N3 | C8 | O2 | 143.5° | 175.1° |
| C7 | N3 | C8 | C9 | 43.3° | 4.8° |
| C7 | N3 | C13 | C14 | 6.9° | 55.0° |
| N3 | C7 | C6 | H10 | 177.7° | 70.3° |
| N3 | C7 | C6 | H9 | 63.2° | 169.3° |
| N3 | C7 | H12 | H11 | 120.1° | 120.4° |
| C7 | N3 | C13 | H17 | 127.1° | 64.8° |
| C7 | N3 | C13 | H16 | 113.4° | 174.7° |
| N3 | C8 | O2 | C9 | 173.3° | 179.9° |
| N3 | C8 | C9 | C10 | 8.5° | 145.6° |
| C8 | N3 | C13 | C14 | 175.4° | 124.7° |
| N3 | C8 | C9 | S1 | 175.5° | 34.8° |
| C8 | N3 | C7 | H12 | 110.1° | 5.0° |
| C8 | N3 | C7 | H11 | 9.9° | 115.5° |
| C8 | N3 | C13 | H17 | 55.2° | 115.5° |
| C8 | N3 | C13 | H16 | 64.3° | 5.0° |
| O2 | C8 | C9 | C10 | 164.7° | 34.3° |
| O2 | C8 | N3 | C13 | 39.1° | 5.2° |
| O2 | C8 | C9 | S1 | 11.3° | 145.2° |
| C8 | C9 | C10 | S1 | 176.2° | 179.6° |
| C8 | C9 | C10 | C11 | 166.7° | 180.0° |
| C8 | C9 | S1 | C12 | 170.7° | 179.9° |
| C9 | C8 | N3 | C13 | 134.1° | 174.9° |
| C8 | C9 | C10 | H13 | 13.3° | 0.3° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 9.2° | 0.3° |
| C10 | C9 | S1 | C12 | 6.1° | 0.3° |
| C9 | C10 | C11 | H14 | 170.8° | 179.7° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | S1 | 4.6° | 0.0° |
| C11 | C10 | C9 | S1 | 9.5° | 0.4° |
| C10 | C11 | C12 | H15 | 175.4° | 180.0° |
| C11 | C12 | S1 | H15 | 180.0° | 180.0° |
| C11 | C12 | S1 | C9 | 0.9° | 0.2° |
| C12 | C11 | C10 | H13 | 170.8° | 180.0° |
| S1 | C12 | C11 | H14 | 175.4° | 180.0° |
| N3 | C13 | C14 | H17 | 120.2° | 119.7° |
| N3 | C13 | C14 | H16 | 120.3° | 119.7° |
| N3 | C13 | C14 | N2 | 55.5° | 49.4° |
| C13 | N3 | C7 | H12 | 72.4° | 174.7° |
| C13 | N3 | C7 | H11 | 167.5° | 64.7° |
| N3 | C13 | H17 | H16 | 119.2° | 120.4° |
| N3 | C13 | C14 | H19 | 64.8° | 169.1° |
| N3 | C13 | C14 | H18 | 175.8° | 70.5° |
| C13 | C14 | N2 | H19 | 120.4° | 119.7° |
| C13 | C14 | N2 | H18 | 120.4° | 119.9° |
| C14 | C13 | H17 | H16 | 119.2° | 120.5° |
| C13 | C14 | H19 | H18 | 119.0° | 120.4° |
| C3 | C5 | H7 | H8 | 144.7° | 145.7° |
| C5 | C3 | C2 | H3 | 29.5° | 3.7° |
| C5 | C3 | C2 | H2 | 148.9° | 123.7° |
| C14 | N2 | C6 | H10 | 130.4° | 64.3° |
| C14 | N2 | C6 | H9 | 110.5° | 175.3° |
| N2 | C14 | C13 | H17 | 175.7° | 70.3° |
| N2 | C14 | C13 | H16 | 64.8° | 169.1° |
| N2 | C14 | H19 | H18 | 119.0° | 120.5° |
| S1 | C9 | C10 | H13 | 170.4° | 179.9° |
| C9 | S1 | C12 | H15 | 179.2° | 179.8° |
| H1 | N1 | C2 | H3 | 87.5° | 120.0° |
| H1 | N1 | C2 | H2 | 153.0° | 120.0° |
| H5 | C4 | C5 | H7 | 0.0° | 145.1° |
| H5 | C4 | C5 | H8 | 141.1° | 0.1° |
| H5 | C4 | C3 | H4 | 144.4° | 0.1° |
| H6 | C4 | C5 | H7 | 141.1° | 0.0° |
| H6 | C4 | C5 | H8 | 0.0° | 145.0° |
| H6 | C4 | C3 | H4 | 3.2° | 144.9° |
| H7 | C5 | C3 | H4 | 144.4° | 145.0° |
| H8 | C5 | C3 | H4 | 3.4° | 0.0° |
| H10 | C6 | C7 | H12 | 57.8° | 49.4° |
| H10 | C6 | C7 | H11 | 62.3° | 170.0° |
| H9 | C6 | C7 | H12 | 176.9° | 70.9° |
| H9 | C6 | C7 | H11 | 56.8° | 49.6° |
| H13 | C10 | C11 | H14 | 9.3° | 0.1° |
| H17 | C13 | C14 | H19 | 55.4° | 49.5° |
| H17 | C13 | C14 | H18 | 63.9° | 169.8° |
| H16 | C13 | C14 | H19 | 174.9° | 71.1° |
| H16 | C13 | C14 | H18 | 55.6° | 49.2° |
| H14 | C11 | C12 | H15 | 4.6° | 0.0° |
| H3 | C2 | C3 | H4 | 174.8° | 149.3° |
| H2 | C2 | C3 | H4 | 65.7° | 90.7° |
