4KO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | N1 | sing | 1.35Å | 1.29Å | Aromatic |
| N4 | N1 | sing | 1.41Å | 1.35Å | Aromatic |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C3 | S1 | sing | 1.81Å | 1.83Å | |
| C2 | S1 | sing | 1.76Å | 1.67Å | |
| N2 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| C9 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | S2 | sing | 1.81Å | 1.85Å | |
| S2 | C10 | sing | 1.81Å | 1.80Å | |
| C3 | C4 | sing | 1.51Å | 1.48Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | N4 | doub | 1.29Å | 1.30Å | Aromatic |
| C7 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C13 | sing | 1.43Å | 1.46Å | |
| C14 | S3 | sing | 1.82Å | 1.80Å | |
| S3 | C6 | sing | 1.82Å | 1.79Å | |
| C4 | C5 | doub | 1.32Å | 1.34Å | |
| C4 | C14 | sing | 1.49Å | 1.52Å | |
| C15 | O4 | sing | 1.35Å | 1.21Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C15 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | N5 | sing | 1.41Å | 1.41Å | |
| N5 | C8 | sing | 1.33Å | 1.36Å | |
| N5 | C6 | sing | 1.49Å | 1.49Å | |
| O5 | C15 | doub | 1.22Å | 1.26Å | |
| C6 | C7 | sing | 1.51Å | 1.56Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N6 | C9 | sing | 1.35Å | 1.34Å | |
| N6 | C7 | sing | 1.46Å | 1.45Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C8 | C7 | sing | 1.50Å | 1.56Å | |
| N7 | C12 | trip | 1.14Å | 1.14Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.5° | 109.4° |
| N1 | C1 | H1B | 109.5° | 109.5° |
| C1 | N1 | C2 | 126.9° | 127.4° |
| C1 | N1 | N4 | 119.4° | 127.4° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C2 | N1 | N4 | 113.7° | 105.2° |
| N1 | C2 | S1 | 126.7° | 126.5° |
| N1 | C2 | N2 | 105.0° | 107.1° |
| N1 | N4 | N3 | 103.1° | 106.8° |
| O1 | C8 | N5 | 132.0° | 133.6° |
| O1 | C8 | C7 | 136.2° | 133.7° |
| C3 | S1 | C2 | 100.0° | 100.0° |
| S1 | C3 | C4 | 102.5° | 109.5° |
| S1 | C3 | H3 | 111.2° | 109.4° |
| S1 | C3 | H3A | 111.2° | 109.5° |
| S1 | C2 | N2 | 128.3° | 126.5° |
| C2 | N2 | N3 | 107.1° | 110.6° |
| N2 | N3 | N4 | 111.0° | 110.3° |
| O2 | C9 | N6 | 122.6° | 120.0° |
| O2 | C9 | C10 | 121.3° | 120.0° |
| C11 | S2 | C10 | 104.4° | 103.0° |
| S2 | C11 | C12 | 111.2° | 109.5° |
| S2 | C11 | H11 | 109.0° | 109.5° |
| S2 | C11 | H11A | 109.0° | 109.5° |
| S2 | C10 | C9 | 110.8° | 109.5° |
| S2 | C10 | H10 | 109.1° | 109.4° |
| S2 | C10 | H10A | 109.2° | 109.5° |
| C4 | C3 | H3 | 111.2° | 109.4° |
| C4 | C3 | H3A | 111.2° | 109.5° |
| C3 | C4 | C5 | 121.5° | 116.0° |
| C3 | C4 | C14 | 113.1° | 116.0° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C7 | O3 | C13 | 114.8° | 114.0° |
| O3 | C7 | C6 | 113.1° | 114.0° |
| O3 | C7 | N6 | 113.0° | 113.2° |
| O3 | C7 | C8 | 114.2° | 114.2° |
| O3 | C13 | H13 | 109.5° | 109.4° |
| O3 | C13 | H13A | 109.4° | 109.5° |
| O3 | C13 | H13B | 109.5° | 109.5° |
| C14 | S3 | C6 | 92.8° | 100.8° |
| S3 | C14 | C4 | 116.0° | 112.0° |
| S3 | C14 | H14 | 107.9° | 109.0° |
| S3 | C14 | H14A | 107.8° | 109.0° |
| S3 | C6 | N5 | 112.3° | 106.4° |
| S3 | C6 | C7 | 120.4° | 115.4° |
| S3 | C6 | H6 | 109.4° | 114.1° |
| C5 | C4 | C14 | 125.4° | 128.0° |
| C4 | C5 | C15 | 126.0° | 119.8° |
| C4 | C5 | N5 | 118.9° | 120.4° |
| C4 | C14 | H14 | 107.8° | 108.9° |
| C4 | C14 | H14A | 107.8° | 109.0° |
| C15 | O4 | HO4 | 109.5° | 117.0° |
| O4 | C15 | C5 | 119.5° | 120.0° |
| O4 | C15 | O5 | 123.1° | 120.0° |
| C15 | C5 | N5 | 114.9° | 119.8° |
| C5 | C15 | O5 | 117.4° | 120.0° |
| C5 | N5 | C8 | 141.5° | 140.7° |
| C5 | N5 | C6 | 123.7° | 127.0° |
| C8 | N5 | C6 | 94.8° | 92.1° |
| N5 | C8 | C7 | 91.5° | 92.7° |
| N5 | C6 | C7 | 87.1° | 86.3° |
| N5 | C6 | H6 | 113.6° | 115.4° |
| C7 | C6 | H6 | 112.5° | 115.9° |
| C6 | C7 | N6 | 118.4° | 114.1° |
| C6 | C7 | C8 | 84.6° | 84.3° |
| C9 | N6 | C7 | 122.3° | 119.9° |
| C9 | N6 | HN6 | 118.9° | 120.0° |
| N6 | C9 | C10 | 115.8° | 120.0° |
| C7 | N6 | HN6 | 118.8° | 120.0° |
| N6 | C7 | C8 | 110.6° | 114.1° |
| N7 | C12 | C11 | 176.8° | 180.0° |
| C9 | C10 | H10 | 109.1° | 109.5° |
| C9 | C10 | H10A | 109.1° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H11A | 109.0° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | H1A | 120.0° | 119.9° |
| N1 | C1 | H1 | H1B | 120.0° | 120.0° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N1 | C2 | N4 | 179.7° | 179.7° |
| C1 | N1 | C2 | S1 | 0.6° | 0.0° |
| C1 | N1 | C2 | N2 | 179.0° | 180.0° |
| C1 | N1 | N4 | N3 | 179.1° | 179.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | N1 | C2 | 179.7° | 90.1° |
| H1 | C1 | N1 | N4 | 0.0° | 90.3° |
| H1A | C1 | N1 | C2 | 60.3° | 150.0° |
| H1A | C1 | N1 | N4 | 120.0° | 29.6° |
| H1B | C1 | N1 | C2 | 59.7° | 30.0° |
| H1B | C1 | N1 | N4 | 120.0° | 149.6° |
| N1 | C2 | S1 | C3 | 169.1° | 180.0° |
| N1 | C2 | S1 | N2 | 179.5° | 180.0° |
| N1 | C2 | N2 | N3 | 2.7° | 0.1° |
| C2 | N1 | N4 | N3 | 0.7° | 0.5° |
| N4 | N1 | C2 | S1 | 179.2° | 179.7° |
| N4 | N1 | C2 | N2 | 1.3° | 0.3° |
| N1 | N4 | N3 | N2 | 2.4° | 0.4° |
| O1 | C8 | C7 | O3 | 62.8° | 49.8° |
| O1 | C8 | N5 | C5 | 7.8° | 21.5° |
| O1 | C8 | N5 | C7 | 174.0° | 180.0° |
| O1 | C8 | N5 | C6 | 174.7° | 163.4° |
| O1 | C8 | C7 | C6 | 175.7° | 163.6° |
| O1 | C8 | C7 | N6 | 66.0° | 82.5° |
| C3 | S1 | C2 | N2 | 10.3° | 0.0° |
| S1 | C3 | C4 | H3 | 118.9° | 120.0° |
| S1 | C3 | C4 | H3A | 118.9° | 120.1° |
| S1 | C3 | H3 | H3A | 123.2° | 120.0° |
| S1 | C3 | C4 | C5 | 125.2° | 102.1° |
| S1 | C3 | C4 | C14 | 58.1° | 78.0° |
| S1 | C2 | N2 | N3 | 177.8° | 179.9° |
| C2 | S1 | C3 | C4 | 151.7° | 180.0° |
| C2 | S1 | C3 | H3 | 32.8° | 60.0° |
| C2 | S1 | C3 | H3A | 89.4° | 60.0° |
| C2 | N2 | N3 | N4 | 3.3° | 0.2° |
| O2 | C9 | C10 | S2 | 72.7° | 0.0° |
| O2 | C9 | N6 | C10 | 174.1° | 180.0° |
| O2 | C9 | N6 | C7 | 3.7° | 0.0° |
| O2 | C9 | N6 | HN6 | 176.3° | 180.0° |
| O2 | C9 | C10 | H10 | 167.1° | 120.0° |
| O2 | C9 | C10 | H10A | 47.5° | 120.0° |
| S2 | C11 | C12 | N7 | 18.1° | 21.1° |
| C11 | S2 | C10 | C9 | 174.7° | 180.0° |
| C11 | S2 | C10 | H10 | 54.5° | 60.0° |
| C11 | S2 | C10 | H10A | 65.1° | 60.0° |
| S2 | C11 | C12 | H11 | 120.3° | 120.0° |
| S2 | C11 | C12 | H11A | 120.3° | 120.0° |
| S2 | C11 | H11 | H11A | 119.2° | 120.0° |
| S2 | C10 | C9 | N6 | 101.4° | 180.0° |
| S2 | C10 | C9 | H10 | 120.2° | 120.0° |
| S2 | C10 | C9 | H10A | 120.2° | 120.0° |
| S2 | C10 | H10 | H10A | 119.4° | 119.9° |
| C10 | S2 | C11 | C12 | 65.9° | 180.0° |
| C10 | S2 | C11 | H11 | 173.8° | 60.0° |
| C10 | S2 | C11 | H11A | 54.3° | 60.0° |
| C4 | C3 | H3 | H3A | 123.3° | 120.0° |
| C3 | C4 | C14 | S3 | 152.9° | 158.3° |
| C3 | C4 | C5 | C14 | 176.3° | 179.9° |
| C3 | C4 | C5 | C15 | 5.9° | 2.3° |
| C3 | C4 | C5 | N5 | 179.4° | 177.8° |
| C3 | C4 | C14 | H14 | 86.1° | 81.0° |
| C3 | C4 | C14 | H14A | 32.0° | 37.7° |
| H3 | C3 | C4 | C5 | 6.3° | 17.9° |
| H3 | C3 | C4 | C14 | 176.9° | 162.0° |
| H3A | C3 | C4 | C5 | 116.0° | 137.9° |
| H3A | C3 | C4 | C14 | 60.8° | 42.1° |
| O3 | C7 | C6 | S3 | 121.9° | 125.0° |
| O3 | C7 | C8 | N5 | 123.7° | 130.2° |
| O3 | C7 | C6 | N5 | 123.8° | 128.6° |
| O3 | C7 | C6 | N6 | 135.5° | 132.1° |
| O3 | C7 | C6 | C8 | 114.0° | 114.0° |
| O3 | C7 | C6 | H6 | 9.4° | 12.1° |
| O3 | C7 | N6 | C9 | 63.5° | 167.4° |
| O3 | C7 | N6 | C8 | 129.4° | 132.8° |
| O3 | C7 | N6 | HN6 | 116.5° | 12.6° |
| C7 | O3 | C13 | H13 | 180.0° | 180.0° |
| C7 | O3 | C13 | H13A | 60.0° | 60.1° |
| C7 | O3 | C13 | H13B | 60.0° | 60.0° |
| C13 | O3 | C7 | C6 | 163.2° | 175.0° |
| C13 | O3 | C7 | N6 | 58.9° | 42.4° |
| C13 | O3 | C7 | C8 | 68.6° | 90.3° |
| O3 | C13 | H13 | H13A | 120.0° | 120.0° |
| O3 | C13 | H13 | H13B | 120.0° | 120.0° |
| O3 | C13 | H13A | H13B | 120.0° | 120.1° |
| S3 | C14 | C4 | C5 | 23.7° | 21.6° |
| S3 | C14 | C4 | H14 | 121.0° | 120.7° |
| S3 | C14 | C4 | H14A | 120.9° | 120.7° |
| C14 | S3 | C6 | N5 | 57.6° | 51.7° |
| C14 | S3 | C6 | C7 | 157.8° | 145.5° |
| C14 | S3 | C6 | H6 | 69.6° | 76.7° |
| S3 | C14 | H14 | H14A | 117.1° | 118.8° |
| C6 | S3 | C14 | C4 | 48.8° | 43.6° |
| S3 | C6 | N5 | C5 | 45.0° | 44.2° |
| S3 | C6 | N5 | C8 | 133.1° | 132.0° |
| S3 | C6 | N5 | C7 | 121.8° | 115.4° |
| S3 | C6 | N5 | H6 | 124.9° | 127.6° |
| S3 | C6 | C7 | H6 | 131.3° | 137.1° |
| S3 | C6 | C7 | N6 | 13.5° | 7.1° |
| S3 | C6 | C7 | C8 | 124.1° | 121.0° |
| C6 | S3 | C14 | H14 | 72.1° | 77.0° |
| C6 | S3 | C14 | H14A | 169.7° | 164.2° |
| C4 | C5 | C15 | O4 | 61.2° | 87.1° |
| C4 | C5 | C15 | N5 | 174.9° | 179.9° |
| C4 | C5 | N5 | C8 | 169.6° | 157.9° |
| C4 | C5 | N5 | C6 | 7.3° | 16.1° |
| C4 | C5 | C15 | O5 | 117.2° | 92.9° |
| C5 | C4 | C14 | H14 | 97.3° | 99.1° |
| C5 | C4 | C14 | H14A | 144.6° | 142.3° |
| C14 | C4 | C5 | C15 | 170.5° | 177.8° |
| C14 | C4 | C5 | N5 | 4.3° | 2.1° |
| C4 | C14 | H14 | H14A | 117.0° | 118.7° |
| O4 | C15 | C5 | O5 | 178.4° | 180.0° |
| O4 | C15 | C5 | N5 | 123.9° | 92.9° |
| HO4 | O4 | C15 | C5 | 178.3° | 180.0° |
| HO4 | O4 | C15 | O5 | 0.0° | 0.0° |
| C15 | C5 | N5 | C8 | 5.7° | 22.2° |
| C15 | C5 | N5 | C6 | 177.4° | 163.9° |
| C5 | N5 | C8 | C6 | 177.4° | 175.2° |
| N5 | C5 | C15 | O5 | 57.8° | 87.1° |
| C5 | N5 | C6 | C7 | 166.8° | 159.6° |
| C5 | N5 | C6 | H6 | 79.9° | 83.4° |
| C5 | N5 | C8 | C7 | 166.2° | 158.5° |
| C8 | N5 | C6 | C7 | 11.2° | 16.6° |
| C8 | N5 | C6 | H6 | 102.1° | 100.4° |
| N5 | C8 | C7 | N6 | 107.6° | 97.5° |
| N5 | C6 | C7 | H6 | 114.4° | 116.5° |
| N5 | C6 | C7 | N6 | 100.7° | 99.3° |
| C6 | C7 | N6 | C9 | 72.0° | 60.0° |
| C6 | C7 | N6 | C8 | 95.1° | 94.7° |
| C6 | C7 | N6 | HN6 | 107.9° | 120.0° |
| H6 | C6 | C7 | N6 | 144.9° | 144.2° |
| H6 | C6 | C7 | C8 | 104.6° | 101.9° |
| C9 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C9 | N6 | C7 | C8 | 167.1° | 34.6° |
| N6 | C9 | C10 | H10 | 18.7° | 60.0° |
| N6 | C9 | C10 | H10A | 138.4° | 60.0° |
| C7 | N6 | C9 | C10 | 177.8° | 180.0° |
| HN6 | N6 | C7 | C8 | 12.8° | 145.3° |
| HN6 | N6 | C9 | C10 | 2.2° | 0.0° |
| N7 | C12 | C11 | H11 | 102.1° | 98.9° |
| N7 | C12 | C11 | H11A | 138.4° | 141.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.1° |
| C12 | C11 | H11 | H11A | 119.2° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
