0KY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.22Å | 1.38Å | |
| C8 | C7 | sing | 1.46Å | 1.47Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C10 | doub | 1.30Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.47Å | Aromatic |
| N2 | C9 | sing | 1.34Å | 1.37Å | |
| C10 | N4 | sing | 1.36Å | 1.37Å | Aromatic |
| C6 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.35Å | |
| C9 | N1 | sing | 1.34Å | 1.43Å | |
| C9 | S | doub | 1.71Å | 1.74Å | |
| N1 | C5 | sing | 1.46Å | 1.48Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | C7 | 121.9° | 120.8° |
| O2 | C8 | N2 | 121.8° | 120.8° |
| C7 | C8 | N2 | 116.2° | 118.4° |
| C8 | C7 | N3 | 136.6° | 134.2° |
| C8 | C7 | C6 | 117.5° | 118.3° |
| C8 | N2 | C9 | 125.3° | 120.9° |
| C8 | N2 | H1 | 117.4° | 119.5° |
| C7 | N3 | C10 | 108.7° | 109.0° |
| N3 | C7 | C6 | 105.9° | 107.4° |
| N3 | C10 | N4 | 110.2° | 109.6° |
| N3 | C10 | H14 | 124.9° | 125.2° |
| C7 | C6 | N4 | 107.5° | 106.4° |
| C7 | C6 | N1 | 123.0° | 119.2° |
| N2 | C9 | N1 | 121.0° | 122.3° |
| N2 | C9 | S | 115.5° | 118.8° |
| C9 | N2 | H1 | 117.4° | 119.5° |
| C10 | N4 | C6 | 107.7° | 107.6° |
| C10 | N4 | H13 | 126.1° | 126.3° |
| N4 | C10 | H14 | 124.9° | 125.2° |
| N4 | C6 | N1 | 129.5° | 134.4° |
| C6 | N4 | H13 | 126.2° | 126.2° |
| C6 | N1 | C9 | 117.0° | 120.8° |
| C6 | N1 | C5 | 119.7° | 119.6° |
| N1 | C9 | S | 123.4° | 118.8° |
| C9 | N1 | C5 | 123.3° | 119.6° |
| N1 | C5 | C3 | 112.3° | 109.5° |
| N1 | C5 | H2 | 108.8° | 109.5° |
| N1 | C5 | H3 | 108.7° | 109.5° |
| C4 | C3 | C5 | 112.5° | 109.5° |
| C4 | C3 | O1 | 106.1° | 109.5° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | C4 | H11 | 109.5° | 109.5° |
| C3 | C4 | H12 | 109.5° | 109.5° |
| C5 | C3 | O1 | 111.3° | 109.5° |
| C3 | C5 | H2 | 108.8° | 109.5° |
| C3 | C5 | H3 | 108.8° | 109.4° |
| C5 | C3 | H4 | 108.4° | 109.4° |
| C3 | O1 | C2 | 112.8° | 114.0° |
| O1 | C3 | H4 | 109.9° | 109.5° |
| O1 | C2 | C1 | 110.5° | 109.4° |
| O1 | C2 | H5 | 109.2° | 109.4° |
| O1 | C2 | H6 | 109.2° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.5° |
| C1 | C2 | H6 | 109.2° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H10 | C4 | H12 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | C7 | N2 | 176.4° | 179.8° |
| O2 | C8 | C7 | N3 | 3.8° | 0.1° |
| O2 | C8 | C7 | C6 | 179.9° | 179.4° |
| O2 | C8 | N2 | C9 | 179.8° | 179.6° |
| O2 | C8 | N2 | H1 | 0.3° | 0.3° |
| C8 | C7 | N3 | C6 | 176.5° | 179.3° |
| C8 | C7 | N3 | C10 | 175.7° | 179.3° |
| C7 | C8 | N2 | C9 | 3.8° | 0.6° |
| C8 | C7 | C6 | N4 | 176.1° | 179.5° |
| C8 | C7 | C6 | N1 | 2.8° | 0.5° |
| C7 | C8 | N2 | H1 | 176.1° | 179.5° |
| N2 | C8 | C7 | N3 | 179.8° | 179.9° |
| N2 | C8 | C7 | C6 | 3.7° | 0.8° |
| C8 | N2 | C9 | H1 | 180.0° | 179.9° |
| C8 | N2 | C9 | N1 | 2.7° | 0.0° |
| C8 | N2 | C9 | S | 178.7° | 179.7° |
| C7 | N3 | C10 | N4 | 0.1° | 0.0° |
| N3 | C7 | C6 | N4 | 1.2° | 0.0° |
| N3 | C7 | C6 | N1 | 180.0° | 180.0° |
| C7 | N3 | C10 | H14 | 179.8° | 180.0° |
| C10 | N3 | C7 | C6 | 0.8° | 0.0° |
| N3 | C10 | N4 | H14 | 180.0° | 180.0° |
| N3 | C10 | N4 | C6 | 0.6° | 0.0° |
| N3 | C10 | N4 | H13 | 179.4° | 180.0° |
| C7 | C6 | N4 | C10 | 1.1° | 0.0° |
| C7 | C6 | N4 | N1 | 178.8° | 180.0° |
| C7 | C6 | N1 | C9 | 1.6° | 0.0° |
| C7 | C6 | N1 | C5 | 179.3° | 180.0° |
| C7 | C6 | N4 | H13 | 179.0° | 180.0° |
| N2 | C9 | N1 | C6 | 1.4° | 0.3° |
| N2 | C9 | N1 | S | 175.6° | 179.8° |
| N2 | C9 | N1 | C5 | 179.5° | 179.7° |
| C10 | N4 | C6 | H13 | 180.0° | 180.0° |
| C10 | N4 | C6 | N1 | 179.9° | 179.9° |
| N4 | C6 | N1 | C9 | 177.0° | 180.0° |
| N4 | C6 | N1 | C5 | 2.1° | 0.0° |
| C6 | N4 | C10 | H14 | 179.4° | 180.0° |
| C6 | N1 | C9 | C5 | 179.1° | 180.0° |
| C6 | N1 | C9 | S | 177.0° | 179.9° |
| C6 | N1 | C5 | C3 | 64.5° | 90.0° |
| C6 | N1 | C5 | H2 | 56.0° | 30.1° |
| C6 | N1 | C5 | H3 | 175.1° | 150.1° |
| N1 | C6 | N4 | H13 | 0.2° | 0.1° |
| C9 | N1 | C5 | C3 | 116.5° | 90.0° |
| N1 | C9 | N2 | H1 | 177.2° | 180.0° |
| C9 | N1 | C5 | H2 | 123.1° | 150.0° |
| C9 | N1 | C5 | H3 | 3.9° | 29.9° |
| S | C9 | N1 | C5 | 4.0° | 0.0° |
| S | C9 | N2 | H1 | 1.3° | 0.2° |
| N1 | C5 | C3 | C4 | 25.7° | 180.0° |
| N1 | C5 | C3 | H2 | 120.4° | 120.0° |
| N1 | C5 | C3 | H3 | 120.4° | 120.0° |
| N1 | C5 | C3 | O1 | 93.3° | 60.0° |
| N1 | C5 | H2 | H3 | 118.7° | 120.0° |
| N1 | C5 | C3 | H4 | 145.7° | 60.0° |
| C4 | C3 | C5 | O1 | 119.0° | 120.0° |
| C4 | C3 | C5 | H4 | 120.0° | 120.0° |
| C4 | C3 | O1 | H4 | 117.2° | 120.0° |
| C4 | C3 | O1 | C2 | 87.4° | 90.0° |
| C4 | C3 | C5 | H2 | 146.1° | 59.9° |
| C4 | C3 | C5 | H3 | 94.7° | 60.0° |
| C3 | C4 | H10 | H11 | 120.0° | 120.0° |
| C3 | C4 | H10 | H12 | 120.0° | 120.0° |
| C3 | C4 | H11 | H12 | 120.0° | 120.0° |
| C5 | C3 | O1 | H4 | 120.1° | 120.0° |
| C5 | C3 | O1 | C2 | 149.9° | 150.0° |
| C3 | C5 | H2 | H3 | 118.7° | 120.0° |
| C5 | C3 | C4 | H10 | 180.0° | 60.0° |
| C5 | C3 | C4 | H11 | 60.0° | 60.0° |
| C5 | C3 | C4 | H12 | 60.0° | 180.0° |
| C3 | O1 | C2 | C1 | 167.4° | 180.0° |
| O1 | C3 | C5 | H2 | 27.1° | 180.0° |
| O1 | C3 | C5 | H3 | 146.3° | 60.0° |
| C3 | O1 | C2 | H5 | 72.5° | 60.0° |
| C3 | O1 | C2 | H6 | 47.2° | 60.0° |
| O1 | C3 | C4 | H10 | 58.0° | 180.0° |
| O1 | C3 | C4 | H11 | 178.0° | 60.0° |
| O1 | C3 | C4 | H12 | 62.0° | 60.0° |
| O1 | C2 | C1 | H5 | 120.2° | 119.9° |
| O1 | C2 | C1 | H6 | 120.2° | 120.0° |
| C2 | O1 | C3 | H4 | 29.8° | 30.0° |
| O1 | C2 | H5 | H6 | 119.5° | 120.0° |
| O1 | C2 | C1 | H7 | 180.0° | 60.0° |
| O1 | C2 | C1 | H8 | 60.0° | 60.0° |
| O1 | C2 | C1 | H9 | 60.0° | 180.0° |
| C1 | C2 | H5 | H6 | 119.5° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| H2 | C5 | C3 | H4 | 93.9° | 60.0° |
| H3 | C5 | C3 | H4 | 25.3° | 180.0° |
| H4 | C3 | C4 | H10 | 60.1° | 60.0° |
| H4 | C3 | C4 | H11 | 59.9° | NaN° |
| H4 | C3 | C4 | H12 | 179.9° | 60.0° |
| H5 | C2 | C1 | H7 | 59.8° | 180.0° |
| H5 | C2 | C1 | H8 | 179.8° | 59.9° |
| H5 | C2 | C1 | H9 | 60.2° | 60.0° |
| H6 | C2 | C1 | H7 | 59.8° | 59.9° |
| H6 | C2 | C1 | H8 | 60.1° | 180.0° |
| H6 | C2 | C1 | H9 | 179.9° | 60.1° |
| H7 | C1 | H8 | H9 | 120.0° | 119.9° |
| H10 | C4 | H11 | H12 | 120.0° | 120.0° |
| H13 | N4 | C10 | H14 | 0.6° | 0.0° |
