IKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C1' | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C9 | O4 | sing | 1.34Å | 1.23Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C1' | C2' | sing | 1.53Å | 1.52Å | |
| C1' | N1' | sing | 1.47Å | 1.44Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| C2' | H2'3 | sing | 1.09Å | 1.11Å | |
| N1' | HN11 | sing | 1.01Å | 1.02Å | |
| N1' | HN12 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 122.5° | 120.0° |
| O1 | C1 | C2 | 117.5° | 119.9° |
| O2 | C1 | C2 | 120.0° | 120.1° |
| C1 | O2 | HO2 | 122.5° | 120.0° |
| C1 | C2 | C3 | 116.6° | 109.5° |
| C1 | C2 | H21 | 109.6° | 109.4° |
| C1 | C2 | H22 | 109.6° | 109.5° |
| C3 | C2 | H21 | 109.6° | 109.5° |
| C3 | C2 | H22 | 109.6° | 109.6° |
| C2 | C3 | C4 | 106.2° | 109.6° |
| C2 | C3 | C1' | 112.4° | 109.4° |
| C2 | C3 | H3 | 110.7° | 109.4° |
| H21 | C2 | H22 | 100.6° | 109.5° |
| C4 | C3 | C1' | 112.2° | 109.5° |
| C4 | C3 | H3 | 110.9° | 109.5° |
| C3 | C4 | C5 | 116.8° | 109.6° |
| C3 | C4 | H41 | 109.5° | 109.5° |
| C3 | C4 | H42 | 109.5° | 109.5° |
| C1' | C3 | H3 | 104.5° | 109.5° |
| C3 | C1' | C2' | 110.9° | 109.5° |
| C3 | C1' | N1' | 108.9° | 109.5° |
| C3 | C1' | H1' | 108.8° | 109.5° |
| C5 | C4 | H41 | 109.6° | 109.5° |
| C5 | C4 | H42 | 109.5° | 109.4° |
| C4 | C5 | C6 | 109.3° | 109.6° |
| C4 | C5 | H51 | 112.3° | 109.5° |
| C4 | C5 | H52 | 112.3° | 109.4° |
| H41 | C4 | H42 | 100.7° | 109.4° |
| C6 | C5 | H51 | 112.3° | 109.5° |
| C6 | C5 | H52 | 112.3° | 109.4° |
| C5 | C6 | C7 | 109.6° | 109.6° |
| C5 | C6 | H61 | 112.1° | 109.5° |
| C5 | C6 | H62 | 112.2° | 109.5° |
| H51 | C5 | H52 | 98.1° | 109.5° |
| C7 | C6 | H61 | 112.2° | 109.4° |
| C7 | C6 | H62 | 112.1° | 109.4° |
| C6 | C7 | C8 | 114.0° | 109.6° |
| C6 | C7 | H71 | 110.6° | 109.5° |
| C6 | C7 | H72 | 110.5° | 109.5° |
| H61 | C6 | H62 | 98.3° | 109.4° |
| C8 | C7 | H71 | 110.6° | 109.5° |
| C8 | C7 | H72 | 110.6° | 109.4° |
| C7 | C8 | C9 | 109.8° | 109.6° |
| C7 | C8 | H81 | 112.1° | 109.5° |
| C7 | C8 | H82 | 112.1° | 109.5° |
| H71 | C7 | H72 | 99.7° | 109.3° |
| C9 | C8 | H81 | 112.1° | 109.4° |
| C9 | C8 | H82 | 112.1° | 109.5° |
| C8 | C9 | O3 | 120.7° | 119.9° |
| C8 | C9 | O4 | 118.7° | 120.0° |
| H81 | C8 | H82 | 98.3° | 109.4° |
| O3 | C9 | O4 | 120.6° | 120.1° |
| C9 | O4 | HO4 | 118.7° | 120.0° |
| C2' | C1' | N1' | 109.3° | 109.5° |
| C2' | C1' | H1' | 108.4° | 109.5° |
| C1' | C2' | H2'1 | 110.9° | 109.5° |
| C1' | C2' | H2'2 | 111.6° | 109.4° |
| C1' | C2' | H2'3 | 111.7° | 109.5° |
| N1' | C1' | H1' | 110.4° | 109.4° |
| C1' | N1' | HN11 | 108.9° | 106.7° |
| C1' | N1' | HN12 | 112.4° | 106.7° |
| H2'1 | C2' | H2'2 | 111.7° | 109.5° |
| H2'1 | C2' | H2'3 | 111.7° | 109.5° |
| H2'2 | C2' | H2'3 | 98.8° | 109.5° |
| HN11 | N1' | HN12 | 112.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.1° | 179.9° |
| O1 | C1 | O2 | HO2 | 179.9° | 0.1° |
| O1 | C1 | C2 | C3 | 0.8° | 6.5° |
| O1 | C1 | C2 | H21 | 126.0° | 126.4° |
| O1 | C1 | C2 | H22 | 124.5° | 113.6° |
| O2 | C1 | C2 | C3 | 179.9° | 173.7° |
| O2 | C1 | C2 | H21 | 54.9° | 53.7° |
| O2 | C1 | C2 | H22 | 54.6° | 66.2° |
| C2 | C1 | O2 | HO2 | 1.0° | 179.9° |
| C1 | C2 | C3 | H21 | 125.3° | 119.9° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 115.4° | 119.9° |
| C1 | C2 | C3 | C4 | 125.1° | 66.3° |
| C1 | C2 | C3 | C1' | 111.8° | 173.7° |
| C1 | C2 | C3 | H3 | 4.6° | 53.8° |
| C3 | C2 | H21 | H22 | 115.4° | 120.1° |
| C2 | C3 | C4 | C1' | 123.2° | 120.0° |
| C2 | C3 | C4 | H3 | 120.3° | 120.0° |
| C2 | C3 | C1' | H3 | 120.1° | 119.9° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | H41 | 53.3° | 59.9° |
| C2 | C3 | C4 | H42 | 56.2° | 60.0° |
| C2 | C3 | C1' | C2' | 46.5° | 55.1° |
| C2 | C3 | C1' | N1' | 73.9° | 65.0° |
| C2 | C3 | C1' | H1' | 165.7° | 175.1° |
| H21 | C2 | C3 | C4 | 109.6° | 53.6° |
| H21 | C2 | C3 | C1' | 13.4° | 66.4° |
| H21 | C2 | C3 | H3 | 129.9° | 173.7° |
| H22 | C2 | C3 | C4 | 0.1° | 173.7° |
| H22 | C2 | C3 | C1' | 122.9° | 53.7° |
| H22 | C2 | C3 | H3 | 120.6° | 66.2° |
| C4 | C3 | C1' | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | H41 | 125.2° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 115.3° | 120.0° |
| C3 | C4 | C5 | C6 | 176.2° | 180.0° |
| C3 | C4 | C5 | H51 | 50.9° | 60.0° |
| C3 | C4 | C5 | H52 | 58.5° | 60.0° |
| C4 | C3 | C1' | C2' | 73.2° | 65.0° |
| C4 | C3 | C1' | N1' | 166.5° | 174.9° |
| C4 | C3 | C1' | H1' | 46.0° | 55.0° |
| C1' | C3 | C4 | C5 | 55.4° | 60.0° |
| C1' | C3 | C4 | H41 | 69.9° | 60.0° |
| C1' | C3 | C4 | H42 | 179.4° | 180.0° |
| C3 | C1' | C2' | N1' | 120.1° | 120.1° |
| C3 | C1' | C2' | H1' | 119.4° | 120.0° |
| C3 | C1' | N1' | H1' | 119.4° | 120.0° |
| C3 | C1' | C2' | H2'1 | 180.0° | 179.9° |
| C3 | C1' | C2' | H2'2 | 54.8° | 60.0° |
| C3 | C1' | C2' | H2'3 | 54.8° | 59.9° |
| C3 | C1' | N1' | HN11 | 180.0° | 66.0° |
| C3 | C1' | N1' | HN12 | 54.7° | 179.7° |
| H3 | C3 | C4 | C5 | 61.1° | 60.0° |
| H3 | C3 | C4 | H41 | 173.6° | 180.0° |
| H3 | C3 | C4 | H42 | 64.1° | 60.1° |
| H3 | C3 | C1' | C2' | 166.5° | 175.0° |
| H3 | C3 | C1' | N1' | 46.2° | 54.9° |
| H3 | C3 | C1' | H1' | 74.2° | 65.0° |
| C5 | C4 | H41 | H42 | 115.3° | 119.9° |
| C4 | C5 | C6 | H51 | 125.3° | 120.1° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 118.2° | 119.9° |
| C4 | C5 | C6 | C7 | 178.9° | 180.0° |
| C4 | C5 | C6 | H61 | 55.9° | 60.0° |
| C4 | C5 | C6 | H62 | 53.6° | 60.0° |
| H41 | C4 | C5 | C6 | 58.5° | 60.0° |
| H41 | C4 | C5 | H51 | 176.2° | 180.0° |
| H41 | C4 | C5 | H52 | 66.8° | 60.0° |
| H42 | C4 | C5 | C6 | 51.0° | 60.0° |
| H42 | C4 | C5 | H51 | 74.3° | 60.1° |
| H42 | C4 | C5 | H52 | 176.3° | 180.0° |
| C6 | C5 | H51 | H52 | 118.2° | 119.9° |
| C5 | C6 | C7 | H61 | 125.2° | 120.1° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 118.1° | 120.0° |
| C5 | C6 | C7 | C8 | 177.3° | 180.0° |
| C5 | C6 | C7 | H71 | 52.0° | 59.9° |
| C5 | C6 | C7 | H72 | 57.4° | 60.0° |
| H51 | C5 | C6 | C7 | 53.6° | 59.9° |
| H51 | C5 | C6 | H61 | 178.8° | 180.0° |
| H51 | C5 | C6 | H62 | 71.7° | 60.1° |
| H52 | C5 | C6 | C7 | 55.9° | 60.0° |
| H52 | C5 | C6 | H61 | 69.4° | 60.0° |
| H52 | C5 | C6 | H62 | 178.9° | 180.0° |
| C7 | C6 | H61 | H62 | 118.1° | 119.9° |
| C6 | C7 | C8 | H71 | 125.3° | 120.1° |
| C6 | C7 | C8 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 116.4° | 120.0° |
| C6 | C7 | C8 | C9 | 177.4° | 179.9° |
| C6 | C7 | C8 | H81 | 57.3° | 60.0° |
| C6 | C7 | C8 | H82 | 52.2° | 60.0° |
| H61 | C6 | C7 | C8 | 57.5° | 59.9° |
| H61 | C6 | C7 | H71 | 177.2° | 180.0° |
| H61 | C6 | C7 | H72 | 67.8° | 60.1° |
| H62 | C6 | C7 | C8 | 52.0° | 60.0° |
| H62 | C6 | C7 | H71 | 73.3° | 60.1° |
| H62 | C6 | C7 | H72 | 177.3° | 180.0° |
| C8 | C7 | H71 | H72 | 116.4° | 119.9° |
| C7 | C8 | C9 | H81 | 125.2° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.1° |
| C7 | C8 | H81 | H82 | 118.0° | 120.0° |
| C7 | C8 | C9 | O3 | 83.0° | 0.1° |
| C7 | C8 | C9 | O4 | 94.5° | 179.9° |
| H71 | C7 | C8 | C9 | 52.2° | 59.9° |
| H71 | C7 | C8 | H81 | 177.4° | 179.9° |
| H71 | C7 | C8 | H82 | 73.1° | 60.1° |
| H72 | C7 | C8 | C9 | 57.3° | 59.9° |
| H72 | C7 | C8 | H81 | 68.0° | 60.1° |
| H72 | C7 | C8 | H82 | 177.5° | 180.0° |
| C9 | C8 | H81 | H82 | 118.0° | 119.9° |
| C8 | C9 | O3 | O4 | 177.4° | 179.9° |
| C8 | C9 | O4 | HO4 | 179.9° | 180.0° |
| H81 | C8 | C9 | O3 | 42.3° | 120.1° |
| H81 | C8 | C9 | O4 | 140.3° | 60.0° |
| H82 | C8 | C9 | O3 | 151.8° | 120.0° |
| H82 | C8 | C9 | O4 | 30.8° | 59.9° |
| O3 | C9 | O4 | HO4 | 2.5° | 0.1° |
| C2' | C1' | N1' | H1' | 119.2° | 120.0° |
| C1' | C2' | H2'1 | H2'2 | 125.2° | 120.0° |
| C1' | C2' | H2'1 | H2'3 | 125.3° | 120.0° |
| C1' | C2' | H2'2 | H2'3 | 117.6° | 119.9° |
| C2' | C1' | N1' | HN11 | 58.7° | 54.1° |
| C2' | C1' | N1' | HN12 | 66.6° | 59.7° |
| N1' | C1' | C2' | H2'1 | 59.9° | 60.0° |
| N1' | C1' | C2' | H2'2 | 65.3° | 60.0° |
| N1' | C1' | C2' | H2'3 | 174.9° | 180.0° |
| C1' | N1' | HN11 | HN12 | 125.3° | 113.8° |
| H1' | C1' | C2' | H2'1 | 60.6° | 60.0° |
| H1' | C1' | C2' | H2'2 | 174.2° | 180.0° |
| H1' | C1' | C2' | H2'3 | 64.7° | 60.1° |
| H1' | C1' | N1' | HN11 | 60.5° | 174.1° |
| H1' | C1' | N1' | HN12 | 174.2° | 60.3° |
| H2'1 | C2' | H2'2 | H2'3 | 117.6° | 120.1° |
