ALP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.20Å | |
C1 | O2 | sing | 1.34Å | 1.41Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C21 | sing | 1.53Å | 1.54Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C21 | O22 | sing | 1.43Å | 1.41Å | |
C21 | H211 | sing | 1.09Å | 1.11Å | |
C21 | H212 | sing | 1.09Å | 1.12Å | |
O22 | H22 | sing | 0.97Å | 0.95Å | |
C3 | S4 | sing | 1.85Å | 1.83Å | |
C3 | N7 | sing | 1.49Å | 1.46Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
S4 | C5 | sing | 1.84Å | 1.82Å | |
C5 | C51 | sing | 1.53Å | 1.55Å | |
C5 | C52 | sing | 1.53Å | 1.56Å | |
C5 | C6 | sing | 1.54Å | 1.55Å | |
C51 | H511 | sing | 1.09Å | 1.12Å | |
C51 | H512 | sing | 1.09Å | 1.11Å | |
C51 | H513 | sing | 1.09Å | 1.11Å | |
C52 | H521 | sing | 1.09Å | 1.12Å | |
C52 | H522 | sing | 1.09Å | 1.12Å | |
C52 | H523 | sing | 1.09Å | 1.11Å | |
C6 | C8 | sing | 1.51Å | 1.53Å | |
C6 | N7 | sing | 1.47Å | 1.45Å | |
C6 | H6 | sing | 1.09Å | 1.11Å | |
C8 | O81 | doub | 1.21Å | 1.25Å | |
C8 | O82 | sing | 1.34Å | 1.26Å | |
O82 | HO8 | sing | 0.97Å | 0.95Å | |
N7 | HN7 | sing | 1.01Å | 1.02Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 123.7° | 120.1° |
O1 | C1 | C2 | 124.0° | 119.9° |
O2 | C1 | C2 | 112.4° | 120.0° |
C1 | O2 | HO2 | 123.7° | 120.0° |
C1 | C2 | C21 | 109.0° | 109.5° |
C1 | C2 | C3 | 108.9° | 109.5° |
C1 | C2 | H2 | 110.2° | 109.4° |
C21 | C2 | C3 | 109.6° | 109.5° |
C21 | C2 | H2 | 109.5° | 109.5° |
C2 | C21 | O22 | 108.0° | 109.5° |
C2 | C21 | H211 | 112.7° | 109.5° |
C2 | C21 | H212 | 112.7° | 109.5° |
C3 | C2 | H2 | 109.7° | 109.5° |
C2 | C3 | S4 | 110.7° | 111.4° |
C2 | C3 | N7 | 112.5° | 111.5° |
C2 | C3 | H3 | 105.5° | 111.2° |
O22 | C21 | H211 | 112.7° | 109.5° |
O22 | C21 | H212 | 112.7° | 109.5° |
C21 | O22 | H22 | 108.0° | 106.7° |
H211 | C21 | H212 | 97.7° | 109.5° |
S4 | C3 | N7 | 106.2° | 99.5° |
S4 | C3 | H3 | 111.9° | 111.4° |
C3 | S4 | C5 | 93.5° | 97.2° |
N7 | C3 | H3 | 110.1° | 111.4° |
C3 | N7 | C6 | 111.0° | 112.4° |
C3 | N7 | HN7 | 111.7° | 106.7° |
S4 | C5 | C51 | 108.6° | 111.0° |
S4 | C5 | C52 | 108.5° | 111.0° |
S4 | C5 | C6 | 104.1° | 101.7° |
C51 | C5 | C52 | 109.1° | 110.9° |
C51 | C5 | C6 | 113.0° | 111.0° |
C5 | C51 | H511 | 108.5° | 109.4° |
C5 | C51 | H512 | 112.5° | 109.5° |
C5 | C51 | H513 | 112.5° | 109.4° |
C52 | C5 | C6 | 113.3° | 111.0° |
C5 | C52 | H521 | 108.4° | 109.5° |
C5 | C52 | H522 | 112.6° | 109.5° |
C5 | C52 | H523 | 112.6° | 109.5° |
C5 | C6 | C8 | 112.3° | 108.4° |
C5 | C6 | N7 | 105.7° | 113.9° |
C5 | C6 | H6 | 111.1° | 108.7° |
H511 | C51 | H512 | 112.6° | 109.5° |
H511 | C51 | H513 | 112.6° | 109.4° |
H512 | C51 | H513 | 98.0° | 109.5° |
H521 | C52 | H522 | 112.5° | 109.4° |
H521 | C52 | H523 | 112.6° | 109.5° |
H522 | C52 | H523 | 97.9° | 109.5° |
C8 | C6 | N7 | 112.1° | 108.6° |
C8 | C6 | H6 | 104.5° | 108.5° |
C6 | C8 | O81 | 119.1° | 120.0° |
C6 | C8 | O82 | 119.7° | 120.0° |
N7 | C6 | H6 | 111.3° | 108.6° |
C6 | N7 | HN7 | 111.7° | 106.7° |
O81 | C8 | O82 | 121.2° | 120.0° |
C8 | O82 | HO8 | 119.7° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 179.7° | 180.0° |
O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
O1 | C1 | C2 | C21 | 126.6° | 120.1° |
O1 | C1 | C2 | C3 | 113.9° | 0.0° |
O1 | C1 | C2 | H2 | 6.4° | 120.0° |
O2 | C1 | C2 | C21 | 53.0° | 59.9° |
O2 | C1 | C2 | C3 | 66.4° | 180.0° |
O2 | C1 | C2 | H2 | 173.3° | 60.0° |
C2 | C1 | O2 | HO2 | 0.4° | 180.0° |
C1 | C2 | C21 | C3 | 119.0° | 120.1° |
C1 | C2 | C21 | H2 | 120.6° | 119.9° |
C1 | C2 | C3 | H2 | 120.6° | 120.0° |
C1 | C2 | C21 | O22 | 43.9° | 60.0° |
C1 | C2 | C21 | H211 | 169.1° | 179.9° |
C1 | C2 | C21 | H212 | 81.4° | 60.0° |
C1 | C2 | C3 | S4 | 168.5° | 178.5° |
C1 | C2 | C3 | N7 | 49.9° | 68.4° |
C1 | C2 | C3 | H3 | 70.2° | 56.6° |
C21 | C2 | C3 | H2 | 120.3° | 120.0° |
C2 | C21 | O22 | H211 | 125.2° | 120.0° |
C2 | C21 | O22 | H212 | 125.2° | 120.0° |
C2 | C21 | H211 | H212 | 118.7° | 120.0° |
C2 | C21 | O22 | H22 | 180.0° | 180.0° |
C21 | C2 | C3 | S4 | 72.4° | 61.4° |
C21 | C2 | C3 | N7 | 169.0° | 171.6° |
C21 | C2 | C3 | H3 | 48.9° | 63.4° |
C3 | C2 | C21 | O22 | 162.9° | 180.0° |
C3 | C2 | C21 | H211 | 71.8° | 60.0° |
C3 | C2 | C21 | H212 | 37.6° | 60.1° |
C2 | C3 | S4 | N7 | 122.4° | 117.6° |
C2 | C3 | S4 | H3 | 117.4° | 124.8° |
C2 | C3 | N7 | H3 | 117.4° | 124.9° |
C2 | C3 | S4 | C5 | 116.9° | 149.8° |
C2 | C3 | N7 | C6 | 89.4° | 158.0° |
C2 | C3 | N7 | HN7 | 145.2° | 85.3° |
H2 | C2 | C21 | O22 | 76.8° | 60.0° |
H2 | C2 | C21 | H211 | 48.5° | 60.0° |
H2 | C2 | C21 | H212 | 158.0° | 179.9° |
H2 | C2 | C3 | S4 | 47.9° | 58.6° |
H2 | C2 | C3 | N7 | 70.7° | 51.6° |
H2 | C2 | C3 | H3 | 169.2° | 176.6° |
O22 | C21 | H211 | H212 | 118.7° | 120.0° |
H211 | C21 | O22 | H22 | 54.8° | 60.0° |
H212 | C21 | O22 | H22 | 54.7° | 60.0° |
S4 | C3 | N7 | H3 | 121.4° | 117.5° |
C3 | S4 | C5 | C51 | 140.1° | 102.0° |
C3 | S4 | C5 | C52 | 101.4° | 134.3° |
C3 | S4 | C5 | C6 | 19.4° | 16.2° |
S4 | C3 | N7 | C6 | 31.8° | 40.4° |
S4 | C3 | N7 | HN7 | 93.5° | 157.0° |
N7 | C3 | S4 | C5 | 5.5° | 32.1° |
C3 | N7 | C6 | C5 | 47.8° | 32.3° |
C3 | N7 | C6 | C8 | 170.4° | 88.6° |
C3 | N7 | C6 | HN7 | 125.3° | 116.6° |
C3 | N7 | C6 | H6 | 72.9° | 153.6° |
H3 | C3 | S4 | C5 | 125.6° | 85.5° |
H3 | C3 | N7 | C6 | 153.2° | 77.1° |
H3 | C3 | N7 | HN7 | 27.9° | 39.5° |
S4 | C5 | C51 | C52 | 118.0° | 123.8° |
S4 | C5 | C51 | C6 | 115.0° | 112.4° |
S4 | C5 | C52 | C6 | 115.0° | 112.3° |
S4 | C5 | C51 | H511 | 180.0° | 64.5° |
S4 | C5 | C51 | H512 | 54.8° | 175.5° |
S4 | C5 | C51 | H513 | 54.7° | 55.4° |
S4 | C5 | C52 | H521 | 179.9° | 64.5° |
S4 | C5 | C52 | H522 | 54.8° | 55.5° |
S4 | C5 | C52 | H523 | 54.8° | 175.5° |
S4 | C5 | C6 | C8 | 162.4° | 115.5° |
S4 | C5 | C6 | N7 | 40.0° | 5.5° |
S4 | C5 | C6 | H6 | 80.9° | 126.7° |
C51 | C5 | C52 | C6 | 126.9° | 123.8° |
C5 | C51 | H511 | H512 | 125.2° | 120.1° |
C5 | C51 | H511 | H513 | 125.2° | 119.9° |
C5 | C51 | H512 | H513 | 118.4° | 120.0° |
C51 | C5 | C52 | H521 | 61.9° | 59.4° |
C51 | C5 | C52 | H522 | 172.9° | 179.3° |
C51 | C5 | C52 | H523 | 63.4° | 60.7° |
C51 | C5 | C6 | C8 | 79.9° | 2.7° |
C51 | C5 | C6 | N7 | 157.6° | 123.7° |
C51 | C5 | C6 | H6 | 36.8° | 115.1° |
C52 | C5 | C51 | H511 | 62.0° | 59.4° |
C52 | C5 | C51 | H512 | 63.3° | 60.7° |
C52 | C5 | C51 | H513 | 172.8° | 179.2° |
C5 | C52 | H521 | H522 | 125.2° | 120.0° |
C5 | C52 | H521 | H523 | 125.3° | 120.0° |
C5 | C52 | H522 | H523 | 118.5° | 120.0° |
C52 | C5 | C6 | C8 | 44.8° | 126.4° |
C52 | C5 | C6 | N7 | 77.6° | 112.6° |
C52 | C5 | C6 | H6 | 161.5° | 8.6° |
C6 | C5 | C51 | H511 | 65.0° | 176.9° |
C6 | C5 | C51 | H512 | 169.8° | 63.1° |
C6 | C5 | C51 | H513 | 60.2° | 57.0° |
C6 | C5 | C52 | H521 | 64.9° | 176.8° |
C6 | C5 | C52 | H522 | 60.3° | 56.9° |
C6 | C5 | C52 | H523 | 169.8° | 63.1° |
C5 | C6 | C8 | N7 | 118.8° | 124.2° |
C5 | C6 | C8 | H6 | 120.5° | 117.9° |
C5 | C6 | N7 | H6 | 120.7° | 121.2° |
C5 | C6 | C8 | O81 | 125.4° | 95.6° |
C5 | C6 | C8 | O82 | 54.4° | 84.3° |
C5 | C6 | N7 | HN7 | 77.6° | 149.0° |
H511 | C51 | H512 | H513 | 118.5° | 120.0° |
H521 | C52 | H522 | H523 | 118.5° | 120.0° |
C8 | C6 | N7 | H6 | 116.7° | 117.8° |
C6 | C8 | O81 | O82 | 179.8° | 179.9° |
C6 | C8 | O82 | HO8 | 180.0° | 180.0° |
C8 | C6 | N7 | HN7 | 45.1° | 28.0° |
N7 | C6 | C8 | O81 | 6.6° | 28.6° |
N7 | C6 | C8 | O82 | 173.2° | 151.5° |
H6 | C6 | C8 | O81 | 114.1° | 146.5° |
H6 | C6 | C8 | O82 | 66.1° | 33.6° |
H6 | C6 | N7 | HN7 | 161.7° | 89.8° |
O81 | C8 | O82 | HO8 | 0.2° | 0.1° |