4AB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | C8A | sing | 1.33Å | 1.33Å | Aromatic |
C2 | N2 | sing | 1.39Å | 1.32Å | |
C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
N2 | H22 | sing | 0.97Å | 1.02Å | |
N2 | H21 | sing | 0.97Å | 1.02Å | |
N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
C4 | NH4 | sing | 1.39Å | 1.31Å | |
C4 | C4A | sing | 1.40Å | 1.40Å | Aromatic |
NH4 | HH41 | sing | 0.97Å | 1.02Å | |
NH4 | HH42 | sing | 0.97Å | 1.02Å | |
C4A | C8A | doub | 1.39Å | 1.40Å | Aromatic |
C4A | N5 | sing | 1.40Å | 1.34Å | |
C8A | N8 | sing | 1.39Å | 1.33Å | |
N5 | C6 | sing | 1.46Å | 1.46Å | |
N5 | H5 | sing | 1.01Å | 1.02Å | |
N8 | C7 | sing | 1.47Å | 1.41Å | |
N8 | H8 | sing | 0.97Å | 1.02Å | |
C6 | C7 | sing | 1.53Å | 1.45Å | |
C6 | C9 | sing | 1.53Å | 1.52Å | |
C6 | H6 | sing | 1.09Å | 1.11Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C9 | O9 | sing | 1.43Å | 1.44Å | |
C9 | C10 | sing | 1.53Å | 1.54Å | |
C9 | H9 | sing | 1.09Å | 1.12Å | |
O9 | H9O1 | sing | 0.97Å | 0.95Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C10 | O10 | sing | 1.43Å | 1.43Å | |
C10 | H10 | sing | 1.09Å | 1.11Å | |
C11 | H113 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
O10 | H1O1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C8A | 120.8° | 120.7° |
N1 | C2 | N2 | 118.7° | 119.2° |
N1 | C2 | N3 | 121.9° | 121.6° |
N1 | C8A | C4A | 119.4° | 119.7° |
N1 | C8A | N8 | 120.3° | 119.8° |
N2 | C2 | N3 | 119.4° | 119.2° |
C2 | N2 | H22 | 118.7° | 120.0° |
C2 | N2 | H21 | 108.9° | 120.0° |
C2 | N3 | C4 | 119.9° | 121.0° |
H22 | N2 | H21 | 108.9° | 120.0° |
N3 | C4 | NH4 | 119.2° | 120.5° |
N3 | C4 | C4A | 120.7° | 119.1° |
NH4 | C4 | C4A | 120.1° | 120.4° |
C4 | NH4 | HH41 | 119.2° | 119.9° |
C4 | NH4 | HH42 | 108.8° | 120.0° |
C4 | C4A | C8A | 117.3° | 117.9° |
C4 | C4A | N5 | 120.8° | 119.0° |
HH41 | NH4 | HH42 | 108.7° | 120.0° |
C8A | C4A | N5 | 121.9° | 123.1° |
C4A | C8A | N8 | 120.4° | 120.5° |
C4A | N5 | C6 | 118.4° | 109.7° |
C4A | N5 | H5 | 109.0° | 106.7° |
C8A | N8 | C7 | 121.1° | 117.1° |
C8A | N8 | H8 | 108.1° | 121.4° |
C6 | N5 | H5 | 109.0° | 106.8° |
N5 | C6 | C7 | 115.9° | 109.5° |
N5 | C6 | C9 | 113.3° | 109.5° |
N5 | C6 | H6 | 113.1° | 109.5° |
C7 | N8 | H8 | 108.1° | 121.5° |
N8 | C7 | C6 | 115.2° | 106.9° |
N8 | C7 | H71 | 110.1° | 110.0° |
N8 | C7 | H72 | 110.1° | 109.9° |
C7 | C6 | C9 | 125.2° | 109.5° |
C7 | C6 | H6 | 88.3° | 109.5° |
C6 | C7 | H71 | 110.1° | 110.0° |
C6 | C7 | H72 | 110.1° | 109.9° |
C9 | C6 | H6 | 93.8° | 109.4° |
C6 | C9 | O9 | 110.0° | 109.5° |
C6 | C9 | C10 | 111.5° | 109.5° |
C6 | C9 | H9 | 107.8° | 109.5° |
H71 | C7 | H72 | 100.2° | 110.0° |
O9 | C9 | C10 | 109.7° | 109.4° |
O9 | C9 | H9 | 109.6° | 109.5° |
C9 | O9 | H9O1 | 110.0° | 106.8° |
C10 | C9 | H9 | 108.1° | 109.5° |
C9 | C10 | C11 | 111.5° | 109.5° |
C9 | C10 | O10 | 109.5° | 109.4° |
C9 | C10 | H10 | 108.2° | 109.5° |
C11 | C10 | O10 | 110.0° | 109.5° |
C11 | C10 | H10 | 107.7° | 109.5° |
C10 | C11 | H113 | 111.6° | 109.5° |
C10 | C11 | H112 | 111.4° | 109.4° |
C10 | C11 | H111 | 111.4° | 109.5° |
O10 | C10 | H10 | 109.8° | 109.5° |
C10 | O10 | H1O1 | 109.5° | 106.9° |
H113 | C11 | H112 | 111.4° | 109.5° |
H113 | C11 | H111 | 111.5° | 109.5° |
H112 | C11 | H111 | 98.9° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N2 | N3 | 179.0° | 180.0° |
N1 | C2 | N2 | H22 | 180.0° | 179.9° |
N1 | C2 | N2 | H21 | 54.7° | 0.0° |
N1 | C2 | N3 | C4 | 0.0° | 0.2° |
C2 | N1 | C8A | C4A | 3.4° | 0.3° |
C2 | N1 | C8A | N8 | 177.0° | 179.7° |
C8A | N1 | C2 | N2 | 179.2° | 180.0° |
C8A | N1 | C2 | N3 | 1.9° | 0.1° |
N1 | C8A | C4A | C4 | 3.2° | 0.5° |
N1 | C8A | C4A | N8 | 179.5° | 180.0° |
N1 | C8A | C4A | N5 | 176.7° | 179.0° |
N1 | C8A | N8 | C7 | 174.0° | 170.8° |
N1 | C8A | N8 | H8 | 60.8° | 9.3° |
C2 | N2 | H22 | H21 | 125.3° | 179.9° |
N2 | C2 | N3 | C4 | 179.0° | 179.8° |
N3 | C2 | N2 | H22 | 1.0° | 0.1° |
N3 | C2 | N2 | H21 | 126.3° | 179.9° |
C2 | N3 | C4 | NH4 | 179.5° | 180.0° |
C2 | N3 | C4 | C4A | 0.1° | 0.0° |
N3 | C4 | NH4 | C4A | 179.6° | 180.0° |
N3 | C4 | NH4 | HH41 | 180.0° | 0.0° |
N3 | C4 | NH4 | HH42 | 54.7° | 180.0° |
N3 | C4 | C4A | C8A | 1.4° | 0.3° |
N3 | C4 | C4A | N5 | 178.4° | 179.2° |
C4 | NH4 | HH41 | HH42 | 125.4° | 180.0° |
NH4 | C4 | C4A | C8A | 179.0° | 179.7° |
NH4 | C4 | C4A | N5 | 1.2° | 0.8° |
C4A | C4 | NH4 | HH41 | 0.3° | 180.0° |
C4A | C4 | NH4 | HH42 | 125.7° | 0.0° |
C4 | C4A | C8A | N5 | 179.8° | 179.5° |
C4 | C4A | C8A | N8 | 177.3° | 179.5° |
C4 | C4A | N5 | C6 | 173.5° | 154.7° |
C4 | C4A | N5 | H5 | 61.2° | 39.4° |
C8A | C4A | N5 | C6 | 6.3° | 25.8° |
C8A | C4A | N5 | H5 | 119.0° | 141.2° |
C4A | C8A | N8 | C7 | 6.5° | 9.2° |
C4A | C8A | N8 | H8 | 118.7° | 170.7° |
N5 | C4A | C8A | N8 | 2.9° | 1.0° |
C4A | N5 | C6 | H5 | 125.3° | 115.3° |
C4A | N5 | C6 | C7 | 23.7° | 57.0° |
C4A | N5 | C6 | C9 | 178.6° | 177.0° |
C4A | N5 | C6 | H6 | 76.2° | 63.0° |
C8A | N8 | C7 | H8 | 125.2° | 179.9° |
C8A | N8 | C7 | C6 | 23.9° | 39.2° |
C8A | N8 | C7 | H71 | 101.3° | 158.6° |
C8A | N8 | C7 | H72 | 149.1° | 80.1° |
N5 | C6 | C7 | N8 | 31.7° | 64.1° |
N5 | C6 | C7 | C9 | 151.6° | 120.1° |
N5 | C6 | C7 | H6 | 115.0° | 120.0° |
N5 | C6 | C9 | H6 | 117.2° | 120.0° |
N5 | C6 | C7 | H71 | 93.6° | 176.6° |
N5 | C6 | C7 | H72 | 156.9° | 55.2° |
N5 | C6 | C9 | O9 | 71.9° | 65.2° |
N5 | C6 | C9 | C10 | 166.1° | 174.8° |
N5 | C6 | C9 | H9 | 47.6° | 54.8° |
H5 | N5 | C6 | C7 | 101.6° | 172.3° |
H5 | N5 | C6 | C9 | 53.3° | 67.7° |
H5 | N5 | C6 | H6 | 158.5° | 52.3° |
N8 | C7 | C6 | H71 | 125.2° | 119.3° |
N8 | C7 | C6 | H72 | 125.2° | 119.3° |
N8 | C7 | C6 | C9 | 176.8° | 175.9° |
N8 | C7 | C6 | H6 | 83.3° | 55.9° |
N8 | C7 | H71 | H72 | 115.9° | 121.2° |
H8 | N8 | C7 | C6 | 101.3° | 140.7° |
H8 | N8 | C7 | H71 | 133.4° | 21.3° |
H8 | N8 | C7 | H72 | 23.9° | 100.0° |
C7 | C6 | C9 | H6 | 90.6° | 120.0° |
C6 | C7 | H71 | H72 | 115.9° | 121.3° |
C7 | C6 | C9 | O9 | 80.3° | 54.8° |
C7 | C6 | C9 | C10 | 41.6° | 65.2° |
C7 | C6 | C9 | H9 | 160.2° | 174.8° |
C9 | C6 | C7 | H71 | 58.0° | 56.5° |
C9 | C6 | C7 | H72 | 51.5° | 64.8° |
C6 | C9 | O9 | C10 | 123.0° | 120.1° |
C6 | C9 | O9 | H9 | 118.4° | 120.0° |
C6 | C9 | C10 | H9 | 118.3° | 120.0° |
C6 | C9 | O9 | H9O1 | 180.0° | 60.0° |
C6 | C9 | C10 | C11 | 177.2° | 175.2° |
C6 | C9 | C10 | O10 | 60.8° | 55.2° |
C6 | C9 | C10 | H10 | 58.9° | 64.8° |
H6 | C6 | C7 | H71 | 151.5° | 63.4° |
H6 | C6 | C7 | H72 | 41.9° | 175.2° |
H6 | C6 | C9 | O9 | 170.9° | 174.8° |
H6 | C6 | C9 | C10 | 49.0° | 54.8° |
H6 | C6 | C9 | H9 | 69.6° | 65.3° |
O9 | C9 | C10 | H9 | 119.5° | 120.0° |
O9 | C9 | C10 | C11 | 55.1° | 64.8° |
O9 | C9 | C10 | O10 | 177.1° | 175.2° |
O9 | C9 | C10 | H10 | 63.2° | 55.2° |
C10 | C9 | O9 | H9O1 | 57.1° | 60.1° |
C9 | C10 | C11 | O10 | 121.7° | 120.0° |
C9 | C10 | C11 | H10 | 118.6° | 120.0° |
C9 | C10 | O10 | H10 | 118.7° | 120.0° |
C9 | C10 | C11 | H113 | 180.0° | 180.0° |
C9 | C10 | C11 | H112 | 54.7° | 60.0° |
C9 | C10 | C11 | H111 | 54.7° | 60.0° |
C9 | C10 | O10 | H1O1 | 180.0° | 60.0° |
H9 | C9 | O9 | H9O1 | 61.5° | 180.0° |
H9 | C9 | C10 | C11 | 64.5° | 55.1° |
H9 | C9 | C10 | O10 | 57.6° | 64.8° |
H9 | C9 | C10 | H10 | 177.2° | 175.2° |
C11 | C10 | O10 | H10 | 118.4° | 120.0° |
C10 | C11 | H113 | H112 | 125.3° | 120.0° |
C10 | C11 | H113 | H111 | 125.3° | 120.0° |
C10 | C11 | H112 | H111 | 117.3° | 119.9° |
C11 | C10 | O10 | H1O1 | 57.1° | 60.0° |
O10 | C10 | C11 | H113 | 58.3° | 60.0° |
O10 | C10 | C11 | H112 | 67.0° | 60.0° |
O10 | C10 | C11 | H111 | 176.4° | 180.0° |
H10 | C10 | C11 | H113 | 61.4° | 60.0° |
H10 | C10 | C11 | H112 | 173.3° | 180.0° |
H10 | C10 | C11 | H111 | 64.0° | 60.0° |
H10 | C10 | O10 | H1O1 | 61.3° | 180.0° |
H113 | C11 | H112 | H111 | 117.4° | 120.0° |