TLX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.34Å | |
N1 | C9 | sing | 1.46Å | 1.36Å | |
N1 | C1' | sing | 1.47Å | 1.35Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.54Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | N5 | sing | 1.46Å | 1.33Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
N5 | C6 | sing | 1.47Å | 1.32Å | |
N5 | C9 | sing | 1.49Å | 1.33Å | |
C6 | C7 | sing | 1.55Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.55Å | 1.54Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.54Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | H9 | sing | 1.09Å | 1.12Å | |
C1' | C2' | sing | 1.53Å | 1.54Å | |
C1' | H1'1 | sing | 1.09Å | 1.11Å | |
C1' | H1'2 | sing | 1.09Å | 1.11Å | |
C2' | C3' | sing | 1.53Å | 1.54Å | |
C2' | N' | sing | 1.47Å | 1.34Å | |
C2' | H2' | sing | 1.09Å | 1.11Å | |
C3' | C4' | sing | 1.53Å | 1.54Å | |
C3' | H3'1 | sing | 1.09Å | 1.12Å | |
C3' | H3'2 | sing | 1.09Å | 1.11Å | |
C4' | C5' | sing | 1.53Å | 1.54Å | |
C4' | CM' | sing | 1.53Å | 1.51Å | |
C4' | H4' | sing | 1.09Å | 1.11Å | |
C5' | H5'1 | sing | 1.09Å | 1.11Å | |
C5' | H5'2 | sing | 1.09Å | 1.11Å | |
C5' | H5'3 | sing | 1.09Å | 1.12Å | |
CM' | HM'1 | sing | 1.09Å | 1.11Å | |
CM' | HM'2 | sing | 1.09Å | 1.12Å | |
CM' | HM'3 | sing | 1.09Å | 1.11Å | |
N' | HN'1 | sing | 1.01Å | 1.02Å | |
N' | HN'2 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C9 | 118.2° | 105.1° |
C2 | N1 | C1' | 116.1° | 106.7° |
N1 | C2 | C3 | 111.8° | 110.9° |
N1 | C2 | H21 | 111.3° | 109.2° |
N1 | C2 | H22 | 111.4° | 109.2° |
C9 | N1 | C1' | 120.4° | 106.8° |
N1 | C9 | N5 | 117.7° | 108.4° |
N1 | C9 | C8 | 119.1° | 114.6° |
N1 | C9 | H9 | 94.5° | 110.6° |
N1 | C1' | C2' | 110.5° | 109.5° |
N1 | C1' | H1'1 | 111.8° | 109.4° |
N1 | C1' | H1'2 | 111.8° | 109.5° |
C3 | C2 | H21 | 111.3° | 109.1° |
C3 | C2 | H22 | 111.3° | 109.2° |
C2 | C3 | C4 | 110.5° | 110.7° |
C2 | C3 | H31 | 111.8° | 109.3° |
C2 | C3 | H32 | 111.9° | 109.2° |
H21 | C2 | H22 | 99.0° | 109.1° |
C4 | C3 | H31 | 111.8° | 109.3° |
C4 | C3 | H32 | 111.8° | 109.2° |
C3 | C4 | N5 | 110.5° | 107.4° |
C3 | C4 | H41 | 111.8° | 109.9° |
C3 | C4 | H42 | 111.8° | 109.9° |
H31 | C3 | H32 | 98.6° | 109.2° |
N5 | C4 | H41 | 111.8° | 109.8° |
N5 | C4 | H42 | 111.8° | 109.9° |
C4 | N5 | C6 | 120.1° | 111.9° |
C4 | N5 | C9 | 120.5° | 104.5° |
H41 | C4 | H42 | 98.6° | 109.9° |
C6 | N5 | C9 | 113.8° | 104.8° |
N5 | C6 | C7 | 105.1° | 106.0° |
N5 | C6 | H61 | 113.9° | 110.2° |
N5 | C6 | H62 | 113.9° | 110.2° |
N5 | C9 | C8 | 111.0° | 102.4° |
N5 | C9 | H9 | 106.6° | 110.3° |
C7 | C6 | H61 | 113.8° | 110.2° |
C7 | C6 | H62 | 113.9° | 110.1° |
C6 | C7 | C8 | 108.4° | 104.9° |
C6 | C7 | H71 | 112.6° | 110.3° |
C6 | C7 | H72 | 112.6° | 110.4° |
H61 | C6 | H62 | 96.6° | 110.1° |
C8 | C7 | H71 | 112.6° | 110.3° |
C8 | C7 | H72 | 112.6° | 110.4° |
C7 | C8 | C9 | 95.8° | 101.9° |
C7 | C8 | H81 | 117.5° | 111.0° |
C7 | C8 | H82 | 117.6° | 110.9° |
H71 | C7 | H72 | 97.8° | 110.4° |
C9 | C8 | H81 | 117.6° | 111.0° |
C9 | C8 | H82 | 117.6° | 110.9° |
C8 | C9 | H9 | 104.6° | 110.2° |
H81 | C8 | H82 | 92.7° | 110.9° |
C2' | C1' | H1'1 | 111.8° | 109.5° |
C2' | C1' | H1'2 | 111.8° | 109.5° |
C1' | C2' | C3' | 117.4° | 109.6° |
C1' | C2' | N' | 109.2° | 109.5° |
C1' | C2' | H2' | 107.0° | 109.5° |
H1'1 | C1' | H1'2 | 98.6° | 109.5° |
C3' | C2' | N' | 116.7° | 109.4° |
C3' | C2' | H2' | 97.1° | 109.4° |
C2' | C3' | C4' | 114.7° | 109.6° |
C2' | C3' | H3'1 | 110.3° | 109.5° |
C2' | C3' | H3'2 | 110.3° | 109.5° |
N' | C2' | H2' | 107.8° | 109.4° |
C2' | N' | HN'1 | 109.2° | 106.6° |
C2' | N' | HN'2 | 112.4° | 106.7° |
C4' | C3' | H3'1 | 110.3° | 109.5° |
C4' | C3' | H3'2 | 110.3° | 109.4° |
C3' | C4' | C5' | 115.6° | 109.5° |
C3' | C4' | CM' | 117.7° | 109.4° |
C3' | C4' | H4' | 99.7° | 109.5° |
H3'1 | C3' | H3'2 | 99.9° | 109.4° |
C5' | C4' | CM' | 114.8° | 109.4° |
C5' | C4' | H4' | 104.3° | 109.5° |
C4' | C5' | H5'1 | 115.5° | 109.5° |
C4' | C5' | H5'2 | 110.0° | 109.4° |
C4' | C5' | H5'3 | 110.0° | 109.5° |
CM' | C4' | H4' | 101.0° | 109.5° |
C4' | CM' | HM'1 | 117.8° | 109.5° |
C4' | CM' | HM'2 | 109.2° | 109.5° |
C4' | CM' | HM'3 | 109.2° | 109.4° |
H5'1 | C5' | H5'2 | 110.0° | 109.5° |
H5'1 | C5' | H5'3 | 110.0° | 109.5° |
H5'2 | C5' | H5'3 | 100.2° | 109.5° |
HM'1 | CM' | HM'2 | 109.2° | 109.5° |
HM'1 | CM' | HM'3 | 109.2° | 109.4° |
HM'2 | CM' | HM'3 | 100.8° | 109.5° |
HN'1 | N' | HN'2 | 112.2° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | C9 | C1' | 153.0° | 113.1° |
N1 | C2 | C3 | H21 | 125.2° | 120.3° |
N1 | C2 | C3 | H22 | 125.3° | 120.5° |
N1 | C2 | H21 | H22 | 117.3° | 119.3° |
N1 | C2 | C3 | C4 | 46.3° | 52.4° |
N1 | C2 | C3 | H31 | 79.0° | 172.8° |
N1 | C2 | C3 | H32 | 171.6° | 67.9° |
C2 | N1 | C9 | N5 | 39.2° | 70.9° |
C2 | N1 | C9 | C8 | 178.2° | 175.4° |
C2 | N1 | C9 | H9 | 72.3° | 50.2° |
C2 | N1 | C1' | C2' | 50.2° | 68.0° |
C2 | N1 | C1' | H1'1 | 175.5° | 172.1° |
C2 | N1 | C1' | H1'2 | 75.0° | 52.1° |
C9 | N1 | C2 | C3 | 5.6° | 58.3° |
C9 | N1 | C2 | H21 | 130.8° | 61.9° |
C9 | N1 | C2 | H22 | 119.7° | 178.8° |
N1 | C9 | N5 | C4 | 40.2° | 75.9° |
N1 | C9 | N5 | C6 | 166.0° | 166.3° |
N1 | C9 | N5 | C8 | 142.2° | 121.5° |
N1 | C9 | N5 | H9 | 104.5° | 121.3° |
N1 | C9 | C8 | C7 | 165.7° | 157.6° |
N1 | C9 | C8 | H9 | 103.7° | 125.5° |
N1 | C9 | C8 | H81 | 69.1° | 84.2° |
N1 | C9 | C8 | H82 | 40.4° | 39.5° |
C9 | N1 | C1' | C2' | 103.3° | 179.9° |
C9 | N1 | C1' | H1'1 | 21.9° | 60.1° |
C9 | N1 | C1' | H1'2 | 131.5° | 59.8° |
C1' | N1 | C2 | C3 | 148.6° | 171.4° |
C1' | N1 | C2 | H21 | 23.3° | 51.2° |
C1' | N1 | C2 | H22 | 86.2° | 68.1° |
C1' | N1 | C9 | N5 | 167.8° | 176.0° |
C1' | N1 | C9 | C8 | 28.8° | 62.4° |
C1' | N1 | C9 | H9 | 80.7° | 62.9° |
N1 | C1' | C2' | H1'1 | 125.2° | 119.9° |
N1 | C1' | C2' | H1'2 | 125.3° | 120.1° |
N1 | C1' | H1'1 | H1'2 | 117.8° | 120.0° |
N1 | C1' | C2' | C3' | 169.2° | 172.8° |
N1 | C1' | C2' | N' | 55.0° | 67.1° |
N1 | C1' | C2' | H2' | 61.5° | 52.8° |
C3 | C2 | H21 | H22 | 117.2° | 119.3° |
C2 | C3 | C4 | H31 | 125.2° | 120.4° |
C2 | C3 | C4 | H32 | 125.3° | 120.3° |
C2 | C3 | H31 | H32 | 117.8° | 119.4° |
C2 | C3 | C4 | N5 | 45.6° | 55.3° |
C2 | C3 | C4 | H41 | 170.8° | 64.1° |
C2 | C3 | C4 | H42 | 79.7° | 174.9° |
H21 | C2 | C3 | C4 | 171.5° | 67.9° |
H21 | C2 | C3 | H31 | 46.3° | 52.5° |
H21 | C2 | C3 | H32 | 63.2° | 171.8° |
H22 | C2 | C3 | C4 | 79.0° | 172.8° |
H22 | C2 | C3 | H31 | 155.8° | 66.8° |
H22 | C2 | C3 | H32 | 46.3° | 52.6° |
C4 | C3 | H31 | H32 | 117.7° | 119.4° |
C3 | C4 | N5 | H41 | 125.2° | 119.4° |
C3 | C4 | N5 | H42 | 125.3° | 119.5° |
C3 | C4 | H41 | H42 | 117.7° | 121.0° |
C3 | C4 | N5 | C6 | 147.9° | 177.5° |
C3 | C4 | N5 | C9 | 4.2° | 64.6° |
H31 | C3 | C4 | N5 | 79.6° | 175.7° |
H31 | C3 | C4 | H41 | 45.6° | 56.3° |
H31 | C3 | C4 | H42 | 155.1° | 64.7° |
H32 | C3 | C4 | N5 | 170.9° | 64.9° |
H32 | C3 | C4 | H41 | 63.8° | 175.7° |
H32 | C3 | C4 | H42 | 45.6° | 54.6° |
N5 | C4 | H41 | H42 | 117.7° | 121.1° |
C4 | N5 | C6 | C9 | 153.9° | 112.7° |
C4 | N5 | C6 | C7 | 164.3° | 143.2° |
C4 | N5 | C6 | H61 | 39.1° | 24.0° |
C4 | N5 | C6 | H62 | 70.4° | 97.7° |
C4 | N5 | C9 | C8 | 177.6° | 162.7° |
C4 | N5 | C9 | H9 | 64.3° | 45.4° |
H41 | C4 | N5 | C6 | 22.6° | 58.1° |
H41 | C4 | N5 | C9 | 129.5° | 54.8° |
H42 | C4 | N5 | C6 | 86.9° | 62.9° |
H42 | C4 | N5 | C9 | 121.0° | 175.8° |
N5 | C6 | C7 | H61 | 125.3° | 119.2° |
N5 | C6 | C7 | H62 | 125.3° | 119.1° |
N5 | C6 | H61 | H62 | 119.8° | 121.7° |
N5 | C6 | C7 | C8 | 6.3° | 4.4° |
N5 | C6 | C7 | H71 | 119.0° | 123.2° |
N5 | C6 | C7 | H72 | 131.6° | 114.5° |
C6 | N5 | C9 | C8 | 23.8° | 44.8° |
C6 | N5 | C9 | H9 | 89.5° | 72.4° |
C9 | N5 | C6 | C7 | 10.5° | 30.4° |
C9 | N5 | C6 | H61 | 114.8° | 88.7° |
C9 | N5 | C6 | H62 | 135.7° | 149.6° |
N5 | C9 | C8 | C7 | 24.1° | 40.5° |
N5 | C9 | C8 | H9 | 114.6° | 117.3° |
N5 | C9 | C8 | H81 | 149.3° | 158.7° |
N5 | C9 | C8 | H82 | 101.2° | 77.6° |
C7 | C6 | H61 | H62 | 119.7° | 121.7° |
C6 | C7 | C8 | H71 | 125.3° | 118.8° |
C6 | C7 | C8 | H72 | 125.3° | 118.9° |
C6 | C7 | H71 | H72 | 118.5° | 122.3° |
C6 | C7 | C8 | C9 | 17.2° | 22.0° |
C6 | C7 | C8 | H81 | 142.5° | 140.2° |
C6 | C7 | C8 | H82 | 108.1° | 96.1° |
H61 | C6 | C7 | C8 | 131.6° | 114.8° |
H61 | C6 | C7 | H71 | 6.3° | 4.0° |
H61 | C6 | C7 | H72 | 103.1° | 126.3° |
H62 | C6 | C7 | C8 | 119.0° | 123.5° |
H62 | C6 | C7 | H71 | 115.7° | 117.6° |
H62 | C6 | C7 | H72 | 6.3° | 4.6° |
C8 | C7 | H71 | H72 | 118.5° | 122.2° |
C7 | C8 | C9 | H81 | 125.2° | 118.2° |
C7 | C8 | C9 | H82 | 125.3° | 118.1° |
C7 | C8 | H81 | H82 | 123.2° | 123.8° |
C7 | C8 | C9 | H9 | 90.5° | 76.8° |
H71 | C7 | C8 | C9 | 108.1° | 96.9° |
H71 | C7 | C8 | H81 | 17.2° | 21.3° |
H71 | C7 | C8 | H82 | 126.6° | 145.1° |
H72 | C7 | C8 | C9 | 142.5° | 140.9° |
H72 | C7 | C8 | H81 | 92.2° | 100.9° |
H72 | C7 | C8 | H82 | 17.2° | 22.9° |
C9 | C8 | H81 | H82 | 123.2° | 123.7° |
H81 | C8 | C9 | H9 | 34.7° | 41.4° |
H82 | C8 | C9 | H9 | 144.2° | 165.1° |
C2' | C1' | H1'1 | H1'2 | 117.8° | 120.0° |
C1' | C2' | C3' | N' | 132.5° | 120.1° |
C1' | C2' | C3' | H2' | 113.4° | 120.1° |
C1' | C2' | N' | H2' | 115.9° | 120.0° |
C1' | C2' | C3' | C4' | 128.2° | 180.0° |
C1' | C2' | C3' | H3'1 | 106.6° | 60.0° |
C1' | C2' | C3' | H3'2 | 2.8° | 60.0° |
C1' | C2' | N' | HN'1 | 180.0° | 66.6° |
C1' | C2' | N' | HN'2 | 54.8° | 179.6° |
H1'1 | C1' | C2' | C3' | 65.5° | 52.9° |
H1'1 | C1' | C2' | N' | 70.2° | 172.9° |
H1'1 | C1' | C2' | H2' | 173.3° | 67.1° |
H1'2 | C1' | C2' | C3' | 44.0° | 67.1° |
H1'2 | C1' | C2' | N' | 179.7° | 52.9° |
H1'2 | C1' | C2' | H2' | 63.8° | 172.9° |
C3' | C2' | N' | H2' | 107.9° | 119.9° |
C2' | C3' | C4' | H3'1 | 125.3° | 120.0° |
C2' | C3' | C4' | H3'2 | 125.3° | 120.1° |
C2' | C3' | H3'1 | H3'2 | 116.1° | 120.0° |
C2' | C3' | C4' | C5' | 1.6° | 180.0° |
C2' | C3' | C4' | CM' | 139.3° | 60.0° |
C2' | C3' | C4' | H4' | 112.7° | 60.0° |
C3' | C2' | N' | HN'1 | 43.8° | 53.5° |
C3' | C2' | N' | HN'2 | 81.4° | 60.3° |
N' | C2' | C3' | C4' | 99.4° | 59.9° |
N' | C2' | C3' | H3'1 | 25.9° | 180.0° |
N' | C2' | C3' | H3'2 | 135.3° | 60.1° |
C2' | N' | HN'1 | HN'2 | 125.3° | 113.8° |
H2' | C2' | C3' | C4' | 14.7° | 59.9° |
H2' | C2' | C3' | H3'1 | 140.0° | 60.1° |
H2' | C2' | C3' | H3'2 | 110.6° | 180.0° |
H2' | C2' | N' | HN'1 | 64.1° | 173.4° |
H2' | C2' | N' | HN'2 | 170.7° | 59.6° |
C4' | C3' | H3'1 | H3'2 | 116.1° | 119.9° |
C3' | C4' | C5' | CM' | 142.1° | 120.0° |
C3' | C4' | C5' | H4' | 108.4° | 120.1° |
C3' | C4' | CM' | H4' | 107.3° | 120.0° |
C3' | C4' | C5' | H5'1 | 180.0° | 180.0° |
C3' | C4' | C5' | H5'2 | 54.7° | 60.0° |
C3' | C4' | C5' | H5'3 | 54.7° | 59.9° |
C3' | C4' | CM' | HM'1 | 180.0° | 60.1° |
C3' | C4' | CM' | HM'2 | 54.8° | 60.0° |
C3' | C4' | CM' | HM'3 | 54.7° | 180.0° |
H3'1 | C3' | C4' | C5' | 126.9° | 59.9° |
H3'1 | C3' | C4' | CM' | 14.1° | 60.1° |
H3'1 | C3' | C4' | H4' | 122.0° | 180.0° |
H3'2 | C3' | C4' | C5' | 123.7° | 60.0° |
H3'2 | C3' | C4' | CM' | 95.4° | 180.0° |
H3'2 | C3' | C4' | H4' | 12.6° | 60.0° |
C5' | C4' | CM' | H4' | 111.5° | 120.0° |
C4' | C5' | H5'1 | H5'2 | 125.3° | 119.9° |
C4' | C5' | H5'1 | H5'3 | 125.2° | 120.0° |
C4' | C5' | H5'2 | H5'3 | 115.8° | 120.0° |
C5' | C4' | CM' | HM'1 | 38.8° | 59.9° |
C5' | C4' | CM' | HM'2 | 86.5° | 180.0° |
C5' | C4' | CM' | HM'3 | 164.1° | 60.0° |
CM' | C4' | C5' | H5'1 | 37.9° | 60.1° |
CM' | C4' | C5' | H5'2 | 163.2° | 180.0° |
CM' | C4' | C5' | H5'3 | 87.4° | 60.0° |
C4' | CM' | HM'1 | HM'2 | 125.3° | 120.0° |
C4' | CM' | HM'1 | HM'3 | 125.3° | 119.9° |
C4' | CM' | HM'2 | HM'3 | 115.0° | 120.0° |
H4' | C4' | C5' | H5'1 | 71.6° | 59.9° |
H4' | C4' | C5' | H5'2 | 53.7° | 60.0° |
H4' | C4' | C5' | H5'3 | 163.1° | 180.0° |
H4' | C4' | CM' | HM'1 | 72.7° | 179.9° |
H4' | C4' | CM' | HM'2 | 162.0° | 60.1° |
H4' | C4' | CM' | HM'3 | 52.6° | 60.0° |
H5'1 | C5' | H5'2 | H5'3 | 115.8° | 120.1° |
HM'1 | CM' | HM'2 | HM'3 | 114.9° | 120.0° |