XAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C7' | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| N | HN1 | sing | 1.01Å | 1.02Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | C7 | sing | 1.53Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C7' | C1' | sing | 1.53Å | 1.51Å | |
| C7' | H7'1 | sing | 1.09Å | 1.11Å | |
| C7' | H7'2 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | sing | 1.53Å | 1.51Å | |
| C1' | C6' | sing | 1.53Å | 1.51Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| C2' | C3' | sing | 1.53Å | 1.48Å | |
| C2' | H2'1 | sing | 1.09Å | 1.12Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C6' | C5' | sing | 1.53Å | 1.51Å | |
| C6' | H6'1 | sing | 1.09Å | 1.11Å | |
| C6' | H6'2 | sing | 1.09Å | 1.12Å | |
| C3' | C4' | sing | 1.53Å | 1.52Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | H4'1 | sing | 1.09Å | 1.12Å | |
| C4' | H4'2 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 116.4° | 109.5° |
| N | C1 | C7' | 107.5° | 109.5° |
| N | C1 | H1 | 106.5° | 109.4° |
| C1 | N | HN1 | 116.3° | 106.7° |
| C1 | N | HN2 | 109.7° | 106.7° |
| C2 | C1 | C7' | 110.5° | 109.5° |
| C2 | C1 | H1 | 103.2° | 109.5° |
| C1 | C2 | O2 | 105.8° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | H2 | 108.9° | 109.5° |
| C7' | C1 | H1 | 112.9° | 109.5° |
| C1 | C7' | C1' | 118.6° | 109.5° |
| C1 | C7' | H7'1 | 108.9° | 109.5° |
| C1 | C7' | H7'2 | 108.9° | 109.5° |
| HN1 | N | HN2 | 109.7° | 106.7° |
| O2 | C2 | C3 | 106.3° | 109.4° |
| O2 | C2 | H2 | 114.9° | 109.4° |
| C2 | O2 | HO2 | 105.8° | 106.8° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| C2 | C3 | O3 | 106.3° | 109.4° |
| C2 | C3 | C4 | 118.4° | 109.5° |
| C2 | C3 | H3 | 107.0° | 109.5° |
| O3 | C3 | C4 | 113.4° | 109.4° |
| O3 | C3 | H3 | 112.7° | 109.5° |
| C3 | O3 | HO3 | 106.3° | 106.8° |
| C4 | C3 | H3 | 98.8° | 109.5° |
| C3 | C4 | C5 | 119.8° | 109.5° |
| C3 | C4 | H41 | 108.5° | 109.5° |
| C3 | C4 | H42 | 108.5° | 109.5° |
| C5 | C4 | H41 | 108.5° | 109.4° |
| C5 | C4 | H42 | 108.5° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.5° |
| C4 | C5 | C7 | 110.3° | 109.5° |
| C4 | C5 | H5 | 106.6° | 109.5° |
| H41 | C4 | H42 | 101.5° | 109.5° |
| C6 | C5 | C7 | 104.9° | 109.5° |
| C6 | C5 | H5 | 111.8° | 109.4° |
| C5 | C6 | H61 | 110.8° | 109.5° |
| C5 | C6 | H62 | 111.7° | 109.5° |
| C5 | C6 | H63 | 111.6° | 109.4° |
| C7 | C5 | H5 | 112.5° | 109.5° |
| C5 | C7 | H71 | 110.3° | 109.5° |
| C5 | C7 | H72 | 111.9° | 109.4° |
| C5 | C7 | H73 | 111.9° | 109.4° |
| H61 | C6 | H62 | 111.7° | 109.5° |
| H61 | C6 | H63 | 111.7° | 109.4° |
| H62 | C6 | H63 | 98.7° | 109.4° |
| H71 | C7 | H72 | 111.9° | 109.5° |
| H71 | C7 | H73 | 111.9° | 109.5° |
| H72 | C7 | H73 | 98.5° | 109.5° |
| C1' | C7' | H7'1 | 108.9° | 109.5° |
| C1' | C7' | H7'2 | 108.9° | 109.5° |
| C7' | C1' | C2' | 111.8° | 109.5° |
| C7' | C1' | C6' | 108.2° | 109.5° |
| C7' | C1' | H1' | 108.4° | 109.5° |
| H7'1 | C7' | H7'2 | 101.2° | 109.4° |
| C2' | C1' | C6' | 108.1° | 109.5° |
| C2' | C1' | H1' | 108.3° | 109.4° |
| C1' | C2' | C3' | 106.6° | 109.5° |
| C1' | C2' | H2'1 | 113.3° | 109.5° |
| C1' | C2' | H2'2 | 113.3° | 109.4° |
| C6' | C1' | H1' | 112.0° | 109.4° |
| C1' | C6' | C5' | 108.1° | 109.5° |
| C1' | C6' | H6'1 | 112.7° | 109.5° |
| C1' | C6' | H6'2 | 112.7° | 109.5° |
| C3' | C2' | H2'1 | 113.3° | 109.5° |
| C3' | C2' | H2'2 | 113.2° | 109.4° |
| C2' | C3' | C4' | 107.0° | 109.5° |
| C2' | C3' | H3'1 | 113.2° | 109.5° |
| C2' | C3' | H3'2 | 113.2° | 109.5° |
| H2'1 | C2' | H2'2 | 97.1° | 109.5° |
| C5' | C6' | H6'1 | 112.7° | 109.4° |
| C5' | C6' | H6'2 | 112.7° | 109.5° |
| C6' | C5' | C4' | 107.7° | 109.5° |
| C6' | C5' | H5'1 | 112.9° | 109.4° |
| C6' | C5' | H5'2 | 112.9° | 109.5° |
| H6'1 | C6' | H6'2 | 97.8° | 109.5° |
| C4' | C3' | H3'1 | 113.1° | 109.4° |
| C4' | C3' | H3'2 | 113.2° | 109.5° |
| C3' | C4' | C5' | 115.1° | 109.5° |
| C3' | C4' | H4'1 | 110.2° | 109.5° |
| C3' | C4' | H4'2 | 110.2° | 109.4° |
| H3'1 | C3' | H3'2 | 97.3° | 109.3° |
| C4' | C5' | H5'1 | 112.8° | 109.4° |
| C4' | C5' | H5'2 | 112.8° | 109.5° |
| C5' | C4' | H4'1 | 110.2° | 109.5° |
| C5' | C4' | H4'2 | 110.2° | 109.4° |
| H5'1 | C5' | H5'2 | 97.6° | 109.4° |
| H4'1 | C4' | H4'2 | 100.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | C7' | 122.8° | 120.0° |
| N | C1 | C2 | H1 | 116.2° | 119.9° |
| N | C1 | C7' | H1 | 117.1° | 119.9° |
| C1 | N | HN1 | HN2 | 125.3° | 113.7° |
| N | C1 | C2 | O2 | 53.6° | 60.0° |
| N | C1 | C2 | C3 | 62.0° | 59.9° |
| N | C1 | C2 | H2 | 177.7° | 180.0° |
| N | C1 | C7' | C1' | 63.0° | 60.0° |
| N | C1 | C7' | H7'1 | 62.3° | 60.0° |
| N | C1 | C7' | H7'2 | 171.8° | 180.0° |
| C2 | C1 | C7' | H1 | 115.0° | 120.0° |
| C2 | C1 | N | HN1 | 180.0° | 60.0° |
| C2 | C1 | N | HN2 | 54.7° | 173.7° |
| C1 | C2 | O2 | C3 | 119.8° | 120.0° |
| C1 | C2 | O2 | H2 | 120.2° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 61.3° | 60.0° |
| C1 | C2 | C3 | C4 | 169.8° | 180.0° |
| C1 | C2 | C3 | H3 | 59.4° | 60.0° |
| C2 | C1 | C7' | C1' | 169.1° | 180.0° |
| C2 | C1 | C7' | H7'1 | 65.6° | 60.0° |
| C2 | C1 | C7' | H7'2 | 43.9° | 60.0° |
| C7' | C1 | N | HN1 | 55.6° | 60.0° |
| C7' | C1 | N | HN2 | 69.7° | 53.7° |
| C7' | C1 | C2 | O2 | 69.2° | 60.0° |
| C7' | C1 | C2 | C3 | 175.2° | 180.0° |
| C7' | C1 | C2 | H2 | 54.8° | 60.0° |
| C1 | C7' | C1' | H7'1 | 125.3° | 120.1° |
| C1 | C7' | C1' | H7'2 | 125.3° | 120.0° |
| C1 | C7' | H7'1 | H7'2 | 114.7° | 120.0° |
| C1 | C7' | C1' | C2' | 55.0° | 180.0° |
| C1 | C7' | C1' | C6' | 173.9° | 60.0° |
| C1 | C7' | C1' | H1' | 64.4° | 60.0° |
| H1 | C1 | N | HN1 | 65.6° | 180.0° |
| H1 | C1 | N | HN2 | 169.1° | 66.2° |
| H1 | C1 | C2 | O2 | 169.9° | 180.0° |
| H1 | C1 | C2 | C3 | 54.2° | 60.0° |
| H1 | C1 | C2 | H2 | 66.1° | 60.0° |
| H1 | C1 | C7' | C1' | 54.1° | 60.0° |
| H1 | C1 | C7' | H7'1 | 179.4° | 180.0° |
| H1 | C1 | C7' | H7'2 | 71.1° | 60.1° |
| O2 | C2 | C3 | H2 | 124.1° | 120.0° |
| O2 | C2 | C3 | O3 | 176.7° | 180.0° |
| O2 | C2 | C3 | C4 | 54.4° | 60.0° |
| O2 | C2 | C3 | H3 | 55.9° | 60.0° |
| C3 | C2 | O2 | HO2 | 60.2° | 60.0° |
| C2 | C3 | O3 | C4 | 131.8° | 120.0° |
| C2 | C3 | O3 | H3 | 117.0° | 120.0° |
| C2 | C3 | C4 | H3 | 114.9° | 120.1° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C4 | H41 | 53.6° | 60.1° |
| C2 | C3 | C4 | H42 | 55.8° | 59.9° |
| H2 | C2 | O2 | HO2 | 59.8° | 180.0° |
| H2 | C2 | C3 | O3 | 59.2° | 60.0° |
| H2 | C2 | C3 | C4 | 69.7° | 59.9° |
| H2 | C2 | C3 | H3 | 180.0° | 180.0° |
| O3 | C3 | C4 | H3 | 119.6° | 120.0° |
| O3 | C3 | C4 | C5 | 53.4° | 60.1° |
| O3 | C3 | C4 | H41 | 71.9° | 180.0° |
| O3 | C3 | C4 | H42 | 178.6° | 60.0° |
| C4 | C3 | O3 | HO3 | 48.2° | 60.0° |
| C3 | C4 | C5 | H41 | 125.3° | 119.9° |
| C3 | C4 | C5 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H42 | 114.2° | 120.0° |
| C3 | C4 | C5 | C6 | 49.2° | 180.0° |
| C3 | C4 | C5 | C7 | 164.9° | 59.9° |
| C3 | C4 | C5 | H5 | 72.7° | 60.1° |
| H3 | C3 | O3 | HO3 | 63.0° | 180.0° |
| H3 | C3 | C4 | C5 | 66.2° | 59.9° |
| H3 | C3 | C4 | H41 | 168.5° | 60.0° |
| H3 | C3 | C4 | H42 | 59.0° | 180.0° |
| C5 | C4 | H41 | H42 | 114.2° | 120.0° |
| C4 | C5 | C6 | C7 | 119.0° | 120.1° |
| C4 | C5 | C6 | H5 | 118.8° | 120.0° |
| C4 | C5 | C7 | H5 | 118.9° | 120.0° |
| C4 | C5 | C6 | H61 | 180.0° | 180.0° |
| C4 | C5 | C6 | H62 | 54.7° | 59.9° |
| C4 | C5 | C6 | H63 | 54.7° | 60.1° |
| C4 | C5 | C7 | H71 | 180.0° | 60.0° |
| C4 | C5 | C7 | H72 | 54.7° | 60.0° |
| C4 | C5 | C7 | H73 | 54.7° | 180.0° |
| H41 | C4 | C5 | C6 | 174.5° | 60.1° |
| H41 | C4 | C5 | C7 | 69.8° | 60.0° |
| H41 | C4 | C5 | H5 | 52.5° | 180.0° |
| H42 | C4 | C5 | C6 | 76.0° | 59.9° |
| H42 | C4 | C5 | C7 | 39.7° | 180.0° |
| H42 | C4 | C5 | H5 | 162.1° | 60.0° |
| C6 | C5 | C7 | H5 | 121.7° | 119.9° |
| C5 | C6 | H61 | H62 | 125.3° | 120.1° |
| C5 | C6 | H61 | H63 | 125.2° | 120.0° |
| C5 | C6 | H62 | H63 | 117.6° | 120.0° |
| C6 | C5 | C7 | H71 | 60.6° | 60.0° |
| C6 | C5 | C7 | H72 | 174.1° | 179.9° |
| C6 | C5 | C7 | H73 | 64.7° | 59.9° |
| C7 | C5 | C6 | H61 | 61.0° | 59.9° |
| C7 | C5 | C6 | H62 | 64.3° | 180.0° |
| C7 | C5 | C6 | H63 | 173.8° | 60.0° |
| C5 | C7 | H71 | H72 | 125.2° | 120.0° |
| C5 | C7 | H71 | H73 | 125.3° | 119.9° |
| C5 | C7 | H72 | H73 | 117.8° | 120.0° |
| H5 | C5 | C6 | H61 | 61.2° | 60.1° |
| H5 | C5 | C6 | H62 | 173.6° | 60.0° |
| H5 | C5 | C6 | H63 | 64.1° | 180.0° |
| H5 | C5 | C7 | H71 | 61.1° | 179.9° |
| H5 | C5 | C7 | H72 | 64.1° | 60.0° |
| H5 | C5 | C7 | H73 | 173.6° | 60.0° |
| H61 | C6 | H62 | H63 | 117.7° | 119.9° |
| H71 | C7 | H72 | H73 | 117.9° | 120.0° |
| C1' | C7' | H7'1 | H7'2 | 114.6° | 119.9° |
| C7' | C1' | C2' | C6' | 119.0° | 120.0° |
| C7' | C1' | C2' | H1' | 119.4° | 120.0° |
| C7' | C1' | C6' | H1' | 119.4° | 120.0° |
| C7' | C1' | C2' | C3' | 170.0° | 179.9° |
| C7' | C1' | C2' | H2'1 | 64.7° | 60.0° |
| C7' | C1' | C2' | H2'2 | 44.7° | 60.1° |
| C7' | C1' | C6' | C5' | 171.1° | 180.0° |
| C7' | C1' | C6' | H6'1 | 45.8° | 60.0° |
| C7' | C1' | C6' | H6'2 | 63.7° | 60.0° |
| H7'1 | C7' | C1' | C2' | 179.8° | 59.9° |
| H7'1 | C7' | C1' | C6' | 60.8° | 180.0° |
| H7'1 | C7' | C1' | H1' | 60.9° | 60.1° |
| H7'2 | C7' | C1' | C2' | 70.3° | 60.0° |
| H7'2 | C7' | C1' | C6' | 48.7° | 60.0° |
| H7'2 | C7' | C1' | H1' | 170.3° | 180.0° |
| C2' | C1' | C6' | H1' | 119.3° | 120.0° |
| C1' | C2' | C3' | H2'1 | 125.3° | 120.1° |
| C1' | C2' | C3' | H2'2 | 125.3° | 119.9° |
| C1' | C2' | H2'1 | H2'2 | 119.3° | 120.0° |
| C2' | C1' | C6' | C5' | 67.6° | 59.9° |
| C2' | C1' | C6' | H6'1 | 167.1° | 60.0° |
| C2' | C1' | C6' | H6'2 | 57.6° | 180.0° |
| C1' | C2' | C3' | C4' | 62.4° | 59.9° |
| C1' | C2' | C3' | H3'1 | 172.3° | 60.0° |
| C1' | C2' | C3' | H3'2 | 62.8° | 179.9° |
| C6' | C1' | C2' | C3' | 71.0° | 59.9° |
| C6' | C1' | C2' | H2'1 | 54.2° | 180.0° |
| C6' | C1' | C2' | H2'2 | 163.7° | 60.0° |
| C1' | C6' | C5' | H6'1 | 125.2° | 120.0° |
| C1' | C6' | C5' | H6'2 | 125.3° | 120.0° |
| C1' | C6' | H6'1 | H6'2 | 118.7° | 120.0° |
| C1' | C6' | C5' | C4' | 56.2° | 59.9° |
| C1' | C6' | C5' | H5'1 | 69.0° | 60.0° |
| C1' | C6' | C5' | H5'2 | 178.5° | 180.0° |
| H1' | C1' | C2' | C3' | 50.6° | 60.0° |
| H1' | C1' | C2' | H2'1 | 175.9° | 60.0° |
| H1' | C1' | C2' | H2'2 | 74.7° | 179.9° |
| H1' | C1' | C6' | C5' | 51.7° | 60.0° |
| H1' | C1' | C6' | H6'1 | 73.6° | 179.9° |
| H1' | C1' | C6' | H6'2 | 176.9° | 60.0° |
| C3' | C2' | H2'1 | H2'2 | 119.1° | 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 | 119.1° | 120.0° |
| C2' | C3' | C4' | C5' | 56.4° | 59.9° |
| C2' | C3' | C4' | H4'1 | 68.9° | 180.0° |
| C2' | C3' | C4' | H4'2 | 178.3° | 60.0° |
| H2'1 | C2' | C3' | C4' | 62.9° | 180.0° |
| H2'1 | C2' | C3' | H3'1 | 62.4° | 60.0° |
| H2'1 | C2' | C3' | H3'2 | 171.8° | 59.8° |
| H2'2 | C2' | C3' | C4' | 172.3° | 60.0° |
| H2'2 | C2' | C3' | H3'1 | 47.0° | 180.0° |
| H2'2 | C2' | C3' | H3'2 | 62.5° | 60.1° |
| C5' | C6' | H6'1 | H6'2 | 118.6° | 120.0° |
| C6' | C5' | C4' | C3' | 52.9° | 59.9° |
| C6' | C5' | C4' | H5'1 | 125.3° | 119.9° |
| C6' | C5' | C4' | H5'2 | 125.3° | 120.1° |
| C6' | C5' | H5'1 | H5'2 | 118.9° | 120.0° |
| C6' | C5' | C4' | H4'1 | 72.4° | 180.0° |
| C6' | C5' | C4' | H4'2 | 178.1° | 60.1° |
| H6'1 | C6' | C5' | C4' | 178.5° | 60.0° |
| H6'1 | C6' | C5' | H5'1 | 56.2° | 180.0° |
| H6'1 | C6' | C5' | H5'2 | 53.3° | 60.1° |
| H6'2 | C6' | C5' | C4' | 69.0° | 179.9° |
| H6'2 | C6' | C5' | H5'1 | 165.7° | 60.0° |
| H6'2 | C6' | C5' | H5'2 | 56.2° | 60.0° |
| C4' | C3' | H3'1 | H3'2 | 119.1° | 119.9° |
| C3' | C4' | C5' | H4'1 | 125.3° | 120.1° |
| C3' | C4' | C5' | H4'2 | 125.3° | 120.0° |
| C3' | C4' | C5' | H5'1 | 72.4° | 60.0° |
| C3' | C4' | C5' | H5'2 | 178.1° | 180.0° |
| C3' | C4' | H4'1 | H4'2 | 116.0° | 119.9° |
| H3'1 | C3' | C4' | C5' | 178.3° | 60.1° |
| H3'1 | C3' | C4' | H4'1 | 56.3° | 60.0° |
| H3'1 | C3' | C4' | H4'2 | 53.1° | 179.9° |
| H3'2 | C3' | C4' | C5' | 68.9° | 179.9° |
| H3'2 | C3' | C4' | H4'1 | 165.8° | 59.8° |
| H3'2 | C3' | C4' | H4'2 | 56.4° | 60.1° |
| C4' | C5' | H5'1 | H5'2 | 118.8° | 120.0° |
| C5' | C4' | H4'1 | H4'2 | 116.0° | 120.0° |
| H5'1 | C5' | C4' | H4'1 | 162.3° | 60.1° |
| H5'1 | C5' | C4' | H4'2 | 52.9° | 180.0° |
| H5'2 | C5' | C4' | H4'1 | 52.8° | 59.9° |
| H5'2 | C5' | C4' | H4'2 | 56.6° | 60.1° |
