KEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O15 | sing | 1.35Å | 1.44Å | Aromatic |
| C14 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.49Å | |
| O15 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C19 | sing | 1.41Å | 1.33Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C18 | O17 | sing | 1.43Å | 1.42Å | |
| C18 | H183 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| O17 | N16 | sing | 1.42Å | 1.48Å | |
| N16 | C13 | doub | 1.30Å | 1.26Å | |
| C4' | C4 | sing | 1.51Å | 1.53Å | |
| C4' | O4A | sing | 1.34Å | 1.25Å | |
| C4' | O4B | doub | 1.21Å | 1.24Å | |
| C3' | C3 | sing | 1.51Å | 1.52Å | |
| C3' | O3' | sing | 1.45Å | 1.45Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C11 | C13 | sing | 1.48Å | 1.51Å | |
| C11 | N10 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | doub | 1.29Å | 1.57Å | |
| C2 | S1 | sing | 1.76Å | 1.83Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.50Å | 1.36Å | |
| C4 | N5 | sing | 1.47Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.63Å | |
| C6 | N5 | sing | 1.50Å | 1.51Å | |
| C6 | S1 | sing | 1.82Å | 1.79Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.52Å | 1.57Å | |
| C7 | N10 | sing | 1.46Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | N5 | sing | 1.35Å | 1.35Å | |
| C8 | O9 | doub | 1.21Å | 1.21Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| O4A | H4O | sing | 0.97Å | 0.95Å | |
| O3' | C31 | sing | 1.35Å | 1.41Å | |
| C31 | O31 | doub | 1.22Å | 1.17Å | |
| C31 | N31 | sing | 1.35Å | 1.53Å | |
| N31 | HN31 | sing | 0.97Å | 1.02Å | |
| N31 | HN32 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | C19 | 106.4° | 108.1° |
| O15 | C14 | C13 | 128.8° | 126.0° |
| C14 | O15 | C16 | 99.1° | 109.4° |
| C19 | C14 | C13 | 124.8° | 125.9° |
| C14 | C19 | C17 | 117.4° | 106.7° |
| C14 | C19 | H19 | 122.5° | 126.6° |
| C14 | C13 | N16 | 118.3° | 120.0° |
| C14 | C13 | C11 | 118.0° | 120.0° |
| O15 | C16 | C17 | 120.0° | 108.7° |
| O15 | C16 | H16 | 119.1° | 125.6° |
| C17 | C16 | H16 | 121.0° | 125.6° |
| C16 | C17 | C19 | 97.1° | 107.1° |
| C16 | C17 | H17 | 133.0° | 126.5° |
| C19 | C17 | H17 | 129.9° | 126.4° |
| C17 | C19 | H19 | 120.0° | 126.7° |
| O17 | C18 | H183 | 107.5° | 109.5° |
| O17 | C18 | H182 | 112.9° | 109.5° |
| O17 | C18 | H181 | 112.9° | 109.5° |
| C18 | O17 | N16 | 107.6° | 106.8° |
| H183 | C18 | H182 | 113.0° | 109.5° |
| H183 | C18 | H181 | 112.9° | 109.4° |
| H182 | C18 | H181 | 97.6° | 109.5° |
| O17 | N16 | C13 | 116.2° | 120.0° |
| N16 | C13 | C11 | 123.6° | 120.0° |
| C4 | C4' | O4A | 120.0° | 120.0° |
| C4 | C4' | O4B | 118.9° | 120.0° |
| C4' | C4 | C3 | 126.4° | 109.7° |
| C4' | C4 | N5 | 114.6° | 109.2° |
| C4' | C4 | H4 | 85.3° | 109.7° |
| O4A | C4' | O4B | 121.1° | 120.0° |
| C4' | O4A | H4O | 120.0° | 120.0° |
| C3 | C3' | O3' | 103.3° | 109.4° |
| C3 | C3' | H3'2 | 114.6° | 109.4° |
| C3 | C3' | H3'1 | 114.6° | 109.4° |
| C3' | C3 | C2 | 111.6° | 115.7° |
| C3' | C3 | C4 | 125.3° | 115.7° |
| O3' | C3' | H3'2 | 114.6° | 109.5° |
| O3' | C3' | H3'1 | 114.6° | 109.5° |
| C3' | O3' | C31 | 118.3° | 120.0° |
| H3'2 | C3' | H3'1 | 95.8° | 109.6° |
| C13 | C11 | N10 | 115.4° | 120.0° |
| C13 | C11 | O12 | 120.8° | 120.0° |
| N10 | C11 | O12 | 123.9° | 120.0° |
| C11 | N10 | C7 | 122.6° | 120.0° |
| C11 | N10 | H10 | 115.9° | 120.0° |
| C3 | C2 | S1 | 116.3° | 126.9° |
| C3 | C2 | H2 | 114.8° | 116.6° |
| C2 | C3 | C4 | 123.0° | 128.6° |
| S1 | C2 | H2 | 129.0° | 116.5° |
| C2 | S1 | C6 | 91.5° | 99.6° |
| C3 | C4 | N5 | 119.0° | 108.9° |
| C3 | C4 | H4 | 44.8° | 109.6° |
| N5 | C4 | H4 | 154.3° | 109.8° |
| C4 | N5 | C6 | 123.2° | 126.5° |
| C4 | N5 | C8 | 138.1° | 138.2° |
| C7 | C6 | N5 | 84.8° | 85.5° |
| C7 | C6 | S1 | 121.1° | 113.8° |
| C7 | C6 | H6 | 118.0° | 115.6° |
| C6 | C7 | C8 | 84.3° | 87.3° |
| C6 | C7 | N10 | 115.5° | 113.6° |
| C6 | C7 | H7 | 122.1° | 113.6° |
| N5 | C6 | S1 | 109.0° | 108.1° |
| N5 | C6 | H6 | 128.7° | 115.9° |
| C6 | N5 | C8 | 97.4° | 95.2° |
| S1 | C6 | H6 | 97.5° | 114.5° |
| C8 | C7 | N10 | 112.4° | 113.6° |
| C8 | C7 | H7 | 124.9° | 113.6° |
| C7 | C8 | N5 | 92.8° | 91.6° |
| C7 | C8 | O9 | 133.0° | 134.3° |
| N10 | C7 | H7 | 98.7° | 112.8° |
| C7 | N10 | H10 | 121.5° | 120.0° |
| N5 | C8 | O9 | 134.2° | 134.1° |
| O3' | C31 | O31 | 119.9° | 120.0° |
| O3' | C31 | N31 | 110.3° | 120.0° |
| O31 | C31 | N31 | 129.4° | 120.0° |
| C31 | N31 | HN31 | 129.4° | 120.0° |
| C31 | N31 | HN32 | 110.2° | 120.0° |
| HN31 | N31 | HN32 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | C19 | C13 | 180.0° | 179.7° |
| C14 | O15 | C16 | C17 | 0.0° | 0.0° |
| C14 | O15 | C16 | H16 | 180.0° | 180.0° |
| O15 | C14 | C19 | C17 | 0.2° | 0.4° |
| O15 | C14 | C19 | H19 | 179.9° | 179.9° |
| O15 | C14 | C13 | N16 | 91.5° | 180.0° |
| O15 | C14 | C13 | C11 | 88.1° | 0.1° |
| C19 | C14 | O15 | C16 | 0.1° | 0.2° |
| C14 | C19 | C17 | C16 | 0.1° | 0.4° |
| C14 | C19 | C17 | H19 | 180.0° | 179.7° |
| C14 | C19 | C17 | H17 | 179.8° | 179.9° |
| C19 | C14 | C13 | N16 | 88.5° | 0.3° |
| C19 | C14 | C13 | C11 | 92.0° | 179.7° |
| C13 | C14 | O15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C19 | C17 | 179.9° | 179.9° |
| C13 | C14 | C19 | H19 | 0.1° | 0.2° |
| C14 | C13 | N16 | O17 | 149.9° | 174.9° |
| C14 | C13 | N16 | C11 | 179.5° | 179.9° |
| C14 | C13 | C11 | N10 | 98.5° | 5.6° |
| C14 | C13 | C11 | O12 | 81.8° | 174.4° |
| O15 | C16 | C17 | H16 | 180.0° | 179.9° |
| O15 | C16 | C17 | C19 | 0.0° | 0.3° |
| O15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C19 | H17 | 179.9° | 179.7° |
| C16 | C17 | C19 | H19 | 179.9° | 179.9° |
| H16 | C16 | C17 | C19 | 180.0° | 179.8° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H17 | C17 | C19 | H19 | 0.2° | 0.2° |
| O17 | C18 | H183 | H182 | 125.2° | 120.0° |
| O17 | C18 | H183 | H181 | 125.2° | 120.0° |
| O17 | C18 | H182 | H181 | 118.8° | 120.0° |
| C18 | O17 | N16 | C13 | 169.5° | 180.0° |
| H183 | C18 | H182 | H181 | 118.9° | 120.0° |
| H183 | C18 | O17 | N16 | 180.0° | 60.0° |
| H182 | C18 | O17 | N16 | 54.7° | 180.0° |
| H181 | C18 | O17 | N16 | 54.8° | 60.0° |
| O17 | N16 | C13 | C11 | 30.6° | 5.1° |
| N16 | C13 | C11 | N10 | 81.0° | 174.4° |
| N16 | C13 | C11 | O12 | 98.7° | 5.6° |
| C4 | C4' | O4A | O4B | 179.9° | 180.0° |
| C4' | C4 | C3 | C3' | 6.7° | 64.4° |
| C4' | C4 | C3 | C2 | 176.1° | 115.6° |
| C4' | C4 | C3 | N5 | 177.6° | 119.4° |
| C4' | C4 | C3 | H4 | 27.8° | 120.5° |
| C4' | C4 | N5 | H4 | 137.9° | 120.2° |
| C4' | C4 | N5 | C6 | 165.2° | 82.9° |
| C4' | C4 | N5 | C8 | 30.8° | 102.0° |
| C4 | C4' | O4A | H4O | 179.9° | 179.9° |
| O4A | C4' | C4 | C3 | 122.6° | 60.0° |
| O4A | C4' | C4 | N5 | 55.1° | 179.3° |
| O4A | C4' | C4 | H4 | 141.8° | 60.4° |
| O4B | C4' | C4 | C3 | 57.5° | 120.0° |
| O4B | C4' | C4 | N5 | 124.8° | 0.7° |
| O4B | C4' | C4 | H4 | 38.3° | 119.6° |
| O4B | C4' | O4A | H4O | 0.2° | 0.0° |
| C3 | C3' | O3' | H3'2 | 125.3° | 119.9° |
| C3 | C3' | O3' | H3'1 | 125.3° | 119.9° |
| C3 | C3' | H3'2 | H3'1 | 120.4° | 120.0° |
| C3' | C3 | C2 | C4 | 177.5° | 180.0° |
| C3' | C3 | C2 | S1 | 163.1° | 178.9° |
| C3' | C3 | C2 | H2 | 16.9° | 1.1° |
| C3' | C3 | C4 | N5 | 170.9° | 176.2° |
| C3' | C3 | C4 | H4 | 34.5° | 56.1° |
| C3 | C3' | O3' | C31 | 172.2° | 180.0° |
| O3' | C3' | H3'2 | H3'1 | 120.5° | 120.0° |
| O3' | C3' | C3 | C2 | 79.0° | 0.0° |
| O3' | C3' | C3 | C4 | 103.6° | 180.0° |
| C3' | O3' | C31 | O31 | 7.8° | 0.0° |
| C3' | O3' | C31 | N31 | 178.3° | 180.0° |
| H3'2 | C3' | C3 | C2 | 155.6° | 120.0° |
| H3'2 | C3' | C3 | C4 | 21.8° | 60.0° |
| H3'2 | C3' | O3' | C31 | 46.9° | 60.0° |
| H3'1 | C3' | C3 | C2 | 46.3° | 119.9° |
| H3'1 | C3' | C3 | C4 | 131.1° | 60.0° |
| H3'1 | C3' | O3' | C31 | 62.5° | 60.1° |
| C13 | C11 | N10 | O12 | 179.7° | 180.0° |
| C13 | C11 | N10 | C7 | 179.4° | 174.7° |
| C13 | C11 | N10 | H10 | 0.6° | 5.4° |
| C11 | N10 | C7 | C6 | 100.9° | 156.5° |
| C11 | N10 | C7 | C8 | 164.6° | 105.8° |
| C11 | N10 | C7 | H10 | 180.0° | 180.0° |
| C11 | N10 | C7 | H7 | 31.1° | 25.4° |
| O12 | C11 | N10 | C7 | 0.3° | 5.4° |
| O12 | C11 | N10 | H10 | 179.7° | 174.6° |
| C3 | C2 | S1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 6.2° | 3.8° |
| C2 | C3 | C4 | H4 | 148.4° | 123.9° |
| C3 | C2 | S1 | C6 | 49.6° | 19.6° |
| S1 | C2 | C3 | C4 | 19.4° | 1.1° |
| C2 | S1 | C6 | C7 | 158.8° | 133.1° |
| C2 | S1 | C6 | N5 | 63.4° | 40.0° |
| C2 | S1 | C6 | H6 | 72.0° | 90.8° |
| H2 | C2 | C3 | C4 | 160.6° | 178.9° |
| H2 | C2 | S1 | C6 | 130.4° | 160.4° |
| C3 | C4 | N5 | H4 | 44.2° | 120.0° |
| C3 | C4 | N5 | C6 | 12.7° | 36.9° |
| C3 | C4 | N5 | C8 | 151.3° | 138.3° |
| C4 | N5 | C6 | C7 | 176.1° | 171.3° |
| C4 | N5 | C6 | C8 | 169.3° | 176.7° |
| C4 | N5 | C6 | S1 | 55.0° | 57.7° |
| C4 | N5 | C6 | H6 | 61.8° | 72.4° |
| C4 | N5 | C8 | C7 | 173.6° | 170.6° |
| C4 | N5 | C8 | O9 | 3.2° | 7.8° |
| H4 | C4 | N5 | C6 | 56.9° | 156.9° |
| H4 | C4 | N5 | C8 | 107.1° | 18.2° |
| C7 | C6 | N5 | S1 | 121.1° | 113.6° |
| C7 | C6 | N5 | H6 | 122.1° | 116.3° |
| C7 | C6 | S1 | H6 | 129.2° | 136.0° |
| C6 | C7 | C8 | N10 | 115.3° | 114.6° |
| C6 | C7 | C8 | H7 | 125.6° | 114.6° |
| C6 | C7 | N10 | H7 | 132.0° | 131.1° |
| C7 | C6 | N5 | C8 | 6.8° | 5.4° |
| C6 | C7 | C8 | O9 | 170.4° | 176.3° |
| C6 | C7 | N10 | H10 | 79.1° | 23.5° |
| N5 | C6 | S1 | H6 | 135.4° | 130.9° |
| N5 | C6 | C7 | N10 | 118.0° | 109.8° |
| N5 | C6 | C7 | H7 | 122.3° | 119.4° |
| C6 | N5 | C8 | O9 | 169.8° | 176.1° |
| S1 | C6 | C7 | C8 | 103.2° | 112.6° |
| S1 | C6 | C7 | N10 | 8.9° | 2.0° |
| S1 | C6 | C7 | H7 | 128.7° | 132.7° |
| S1 | C6 | N5 | C8 | 114.3° | 119.0° |
| H6 | C6 | C7 | C8 | 137.3° | 111.9° |
| H6 | C6 | C7 | N10 | 110.6° | 133.5° |
| H6 | C6 | C7 | H7 | 9.2° | 2.8° |
| H6 | C6 | N5 | C8 | 128.9° | 110.9° |
| C8 | C7 | N10 | H7 | 133.5° | 131.2° |
| C7 | C8 | N5 | O9 | 176.8° | 178.4° |
| C8 | C7 | N10 | H10 | 15.4° | 74.2° |
| N10 | C7 | C8 | N5 | 121.8° | 109.3° |
| N10 | C7 | C8 | O9 | 55.1° | 69.1° |
| H7 | C7 | C8 | N5 | 119.1° | 119.9° |
| H7 | C7 | C8 | O9 | 64.0° | 61.7° |
| H7 | C7 | N10 | H10 | 148.9° | 154.7° |
| O3' | C31 | O31 | N31 | 172.6° | 180.0° |
| O3' | C31 | N31 | HN31 | 6.8° | 0.1° |
| O3' | C31 | N31 | HN32 | 180.0° | 180.0° |
| O31 | C31 | N31 | HN31 | 179.9° | 180.0° |
| O31 | C31 | N31 | HN32 | 6.8° | 0.0° |
| C31 | N31 | HN31 | HN32 | 172.7° | 179.9° |
