5AQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAX | CAY | sing | 1.53Å | 1.51Å | |
CAX | NAW | sing | 1.47Å | 1.44Å | |
CAY | CAZ | sing | 1.51Å | 1.53Å | |
CBE | CAZ | doub | 1.38Å | 1.37Å | Aromatic |
CBE | CBD | sing | 1.38Å | 1.37Å | Aromatic |
CAZ | CBA | sing | 1.38Å | 1.38Å | Aromatic |
NAW | CAV | sing | 1.35Å | 1.30Å | |
OBF | CAV | doub | 1.21Å | 1.21Å | |
CBD | CBC | doub | 1.38Å | 1.38Å | Aromatic |
N6 | C6 | sing | 1.39Å | 1.30Å | |
CAV | CAU | sing | 1.51Å | 1.52Å | |
CBA | CBB | doub | 1.38Å | 1.38Å | Aromatic |
CBC | CBB | sing | 1.38Å | 1.37Å | Aromatic |
C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
CAU | SAT | sing | 1.81Å | 1.82Å | |
N7 | C5 | sing | 1.36Å | 1.31Å | Aromatic |
N7 | C8 | doub | 1.31Å | 1.31Å | Aromatic |
N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
C8 | SAT | sing | 1.76Å | 1.68Å | |
C8 | N9 | sing | 1.37Å | 1.31Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.29Å | Aromatic |
C4 | N9 | sing | 1.38Å | 1.29Å | Aromatic |
C4 | N3 | sing | 1.33Å | 1.31Å | Aromatic |
N9 | C1' | sing | 1.46Å | 1.43Å | |
O4' | C1' | sing | 1.44Å | 1.41Å | |
O4' | C4' | sing | 1.44Å | 1.38Å | |
C1' | C2' | sing | 1.55Å | 1.51Å | |
C5' | C4' | sing | 1.53Å | 1.49Å | |
C5' | O5' | sing | 1.43Å | 1.40Å | |
C2' | C3' | sing | 1.55Å | 1.52Å | |
C2' | O2' | sing | 1.43Å | 1.37Å | |
C4' | C3' | sing | 1.54Å | 1.52Å | |
C3' | O3' | sing | 1.43Å | 1.41Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
CBA | H2 | sing | 1.08Å | 1.08Å | |
CBB | H3 | sing | 1.08Å | 1.08Å | |
CBC | H4 | sing | 1.08Å | 1.08Å | |
CBD | H5 | sing | 1.08Å | 1.08Å | |
CBE | H6 | sing | 1.08Å | 1.08Å | |
CAY | H7 | sing | 1.09Å | 1.10Å | |
CAY | H8 | sing | 1.09Å | 1.10Å | |
CAX | H9 | sing | 1.09Å | 1.10Å | |
CAX | H10 | sing | 1.09Å | 1.10Å | |
NAW | H11 | sing | 0.97Å | 1.00Å | |
CAU | H12 | sing | 1.09Å | 1.10Å | |
CAU | H13 | sing | 1.09Å | 1.10Å | |
N6 | H14 | sing | 0.97Å | 1.00Å | |
N6 | H15 | sing | 0.97Å | 1.00Å | |
C1' | H16 | sing | 1.09Å | 1.10Å | |
C4' | H17 | sing | 1.09Å | 1.10Å | |
C5' | H18 | sing | 1.09Å | 1.10Å | |
C5' | H19 | sing | 1.09Å | 1.10Å | |
O5' | H20 | sing | 0.97Å | 0.95Å | |
C3' | H21 | sing | 1.09Å | 1.10Å | |
O3' | H22 | sing | 0.97Å | 0.95Å | |
C2' | H23 | sing | 1.09Å | 1.10Å | |
O2' | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAY | CAX | NAW | 108.5° | 109.4° |
CAX | CAY | CAZ | 115.9° | 109.5° |
CAX | CAY | H7 | 107.9° | 109.5° |
CAX | CAY | H8 | 107.8° | 109.5° |
CAY | CAX | H9 | 109.7° | 109.5° |
CAY | CAX | H10 | 109.7° | 109.5° |
CAX | NAW | CAV | 121.6° | 120.0° |
NAW | CAX | H9 | 109.7° | 109.4° |
NAW | CAX | H10 | 109.7° | 109.4° |
CAX | NAW | H11 | 119.2° | 120.0° |
CAY | CAZ | CBE | 120.6° | 120.0° |
CAY | CAZ | CBA | 120.0° | 120.0° |
CAZ | CAY | H7 | 107.8° | 109.5° |
CAZ | CAY | H8 | 107.9° | 109.5° |
CAZ | CBE | CBD | 119.7° | 120.0° |
CBE | CAZ | CBA | 119.3° | 120.0° |
CAZ | CBE | H6 | 120.2° | 120.0° |
CBE | CBD | CBC | 120.9° | 120.0° |
CBE | CBD | H5 | 119.6° | 120.0° |
CBD | CBE | H6 | 120.1° | 120.0° |
CAZ | CBA | CBB | 121.4° | 120.0° |
CAZ | CBA | H2 | 119.3° | 120.0° |
NAW | CAV | OBF | 122.2° | 120.0° |
NAW | CAV | CAU | 114.9° | 120.0° |
CAV | NAW | H11 | 119.2° | 120.0° |
OBF | CAV | CAU | 122.8° | 120.0° |
CBD | CBC | CBB | 119.6° | 120.0° |
CBD | CBC | H4 | 120.2° | 120.0° |
CBC | CBD | H5 | 119.6° | 120.0° |
N6 | C6 | N1 | 120.3° | 120.8° |
N6 | C6 | C5 | 122.2° | 120.7° |
C6 | N6 | H14 | 109.5° | 120.0° |
C6 | N6 | H15 | 109.4° | 120.0° |
CAV | CAU | SAT | 114.2° | 109.5° |
CAV | CAU | H12 | 108.3° | 109.5° |
CAV | CAU | H13 | 108.3° | 109.5° |
CBA | CBB | CBC | 119.1° | 120.0° |
CBB | CBA | H2 | 119.3° | 120.0° |
CBA | CBB | H3 | 120.5° | 120.0° |
CBC | CBB | H3 | 120.4° | 120.0° |
CBB | CBC | H4 | 120.2° | 120.0° |
N1 | C6 | C5 | 117.5° | 118.4° |
C6 | N1 | C2 | 121.4° | 121.2° |
C6 | C5 | N7 | 133.5° | 134.5° |
C6 | C5 | C4 | 118.4° | 118.2° |
CAU | SAT | C8 | 103.0° | 100.0° |
SAT | CAU | H12 | 108.3° | 109.5° |
SAT | CAU | H13 | 108.3° | 109.4° |
C5 | N7 | C8 | 106.2° | 109.4° |
N7 | C5 | C4 | 108.1° | 107.3° |
N7 | C8 | SAT | 124.8° | 125.1° |
N7 | C8 | N9 | 110.8° | 109.8° |
N1 | C2 | N3 | 120.2° | 122.4° |
N1 | C2 | H1 | 119.9° | 118.8° |
C5 | C4 | N9 | 107.3° | 106.2° |
C5 | C4 | N3 | 122.8° | 119.0° |
SAT | C8 | N9 | 124.4° | 125.1° |
C8 | N9 | C4 | 107.5° | 107.4° |
C8 | N9 | C1' | 130.1° | 126.3° |
C2 | N3 | C4 | 119.6° | 120.7° |
N3 | C2 | H1 | 119.9° | 118.8° |
N9 | C4 | N3 | 129.8° | 134.7° |
C4 | N9 | C1' | 122.3° | 126.3° |
N9 | C1' | O4' | 109.1° | 110.6° |
N9 | C1' | C2' | 111.9° | 110.6° |
N9 | C1' | H16 | 110.0° | 110.6° |
C1' | O4' | C4' | 105.6° | 106.9° |
O4' | C1' | C2' | 106.6° | 103.5° |
O4' | C1' | H16 | 110.3° | 110.7° |
O4' | C4' | C5' | 104.3° | 109.9° |
O4' | C4' | C3' | 103.1° | 107.3° |
O4' | C4' | H17 | 115.9° | 109.9° |
C1' | C2' | C3' | 103.1° | 102.1° |
C1' | C2' | O2' | 106.6° | 110.9° |
C2' | C1' | H16 | 108.9° | 110.7° |
C1' | C2' | H23 | 111.8° | 110.9° |
C4' | C5' | O5' | 110.5° | 109.4° |
C5' | C4' | C3' | 105.0° | 109.8° |
C5' | C4' | H17 | 113.8° | 110.0° |
C4' | C5' | H18 | 109.2° | 109.5° |
C4' | C5' | H19 | 109.2° | 109.5° |
O5' | C5' | H18 | 109.2° | 109.5° |
O5' | C5' | H19 | 109.2° | 109.4° |
C5' | O5' | H20 | 109.5° | 114.0° |
C3' | C2' | O2' | 108.9° | 110.9° |
C2' | C3' | C4' | 102.5° | 104.2° |
C2' | C3' | O3' | 111.6° | 110.5° |
C2' | C3' | H21 | 109.7° | 110.6° |
C3' | C2' | H23 | 111.7° | 110.9° |
O2' | C2' | H23 | 114.1° | 110.8° |
C2' | O2' | H24 | 109.5° | 114.0° |
C4' | C3' | O3' | 111.6° | 110.5° |
C3' | C4' | H17 | 113.4° | 109.9° |
C4' | C3' | H21 | 109.7° | 110.5° |
O3' | C3' | H21 | 111.4° | 110.4° |
C3' | O3' | H22 | 109.5° | 114.0° |
H7 | CAY | H8 | 109.5° | 109.5° |
H9 | CAX | H10 | 109.5° | 109.5° |
H12 | CAU | H13 | 109.5° | 109.5° |
H14 | N6 | H15 | 109.5° | 120.0° |
H18 | C5' | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAY | CAX | NAW | H9 | 119.9° | 120.0° |
CAY | CAX | NAW | H10 | 119.9° | 120.0° |
CAX | CAY | CAZ | H7 | 121.0° | 120.0° |
CAX | CAY | CAZ | H8 | 120.9° | 120.0° |
CAX | CAY | CAZ | CBE | 76.9° | 90.0° |
CAX | CAY | CAZ | CBA | 106.0° | 90.5° |
CAY | CAX | NAW | CAV | 84.8° | 180.0° |
CAX | CAY | H7 | H8 | 117.1° | 120.0° |
CAY | CAX | H9 | H10 | 120.5° | 120.0° |
CAY | CAX | NAW | H11 | 95.2° | 0.0° |
NAW | CAX | CAY | CAZ | 42.9° | 180.0° |
CAX | NAW | CAV | H11 | 180.0° | 180.0° |
CAX | NAW | CAV | OBF | 2.9° | 0.0° |
CAX | NAW | CAV | CAU | 179.2° | 180.0° |
NAW | CAX | CAY | H7 | 78.0° | 60.0° |
NAW | CAX | CAY | H8 | 163.9° | 60.0° |
NAW | CAX | H9 | H10 | 120.4° | 120.0° |
CAY | CAZ | CBE | CBA | 177.1° | 179.5° |
CAY | CAZ | CBE | CBD | 178.7° | 180.0° |
CAY | CAZ | CBA | CBB | 178.8° | 180.0° |
CAY | CAZ | CBA | H2 | 1.2° | 0.2° |
CAY | CAZ | CBE | H6 | 1.4° | 0.5° |
CAZ | CAY | H7 | H8 | 117.1° | 120.0° |
CAZ | CAY | CAX | H9 | 76.9° | 60.0° |
CAZ | CAY | CAX | H10 | 162.8° | 60.1° |
CAZ | CBE | CBD | H6 | 180.0° | 179.5° |
CAZ | CBE | CBD | CBC | 0.6° | 0.2° |
CBE | CAZ | CBA | CBB | 1.7° | 0.5° |
CBE | CAZ | CBA | H2 | 178.3° | 179.8° |
CAZ | CBE | CBD | H5 | 179.4° | 179.8° |
CBE | CAZ | CAY | H7 | 162.2° | 150.0° |
CBE | CAZ | CAY | H8 | 44.1° | 30.0° |
CBD | CBE | CAZ | CBA | 1.5° | 0.5° |
CBE | CBD | CBC | H5 | 180.0° | 180.0° |
CBE | CBD | CBC | CBB | 0.1° | 0.1° |
CBE | CBD | CBC | H4 | 179.9° | 180.0° |
CAZ | CBA | CBB | H2 | 180.0° | 179.8° |
CAZ | CBA | CBB | CBC | 0.9° | 0.2° |
CAZ | CBA | CBB | H3 | 179.1° | 179.7° |
CBA | CAZ | CBE | H6 | 178.5° | 179.9° |
CBA | CAZ | CAY | H7 | 14.9° | 29.5° |
CBA | CAZ | CAY | H8 | 133.1° | 149.5° |
NAW | CAV | OBF | CAU | 177.8° | 180.0° |
NAW | CAV | CAU | SAT | 83.1° | 180.0° |
CAV | NAW | CAX | H9 | 155.3° | 60.0° |
CAV | NAW | CAX | H10 | 35.0° | 60.0° |
NAW | CAV | CAU | H12 | 37.6° | 60.0° |
NAW | CAV | CAU | H13 | 156.2° | 60.0° |
OBF | CAV | CAU | SAT | 99.0° | 0.0° |
OBF | CAV | NAW | H11 | 177.1° | 180.0° |
OBF | CAV | CAU | H12 | 140.3° | 120.0° |
OBF | CAV | CAU | H13 | 21.7° | 120.0° |
CBD | CBC | CBB | CBA | 0.0° | 0.0° |
CBD | CBC | CBB | H4 | 180.0° | 180.0° |
CBD | CBC | CBB | H3 | 180.0° | 180.0° |
CBC | CBD | CBE | H6 | 179.4° | 179.7° |
N6 | C6 | N1 | C5 | 179.5° | 179.5° |
N6 | C6 | C5 | N7 | 0.2° | 0.4° |
N6 | C6 | N1 | C2 | 179.9° | 180.0° |
N6 | C6 | C5 | C4 | 179.3° | 179.8° |
C6 | N6 | H14 | H15 | 120.0° | 180.0° |
CAV | CAU | SAT | H12 | 120.7° | 120.0° |
CAV | CAU | SAT | H13 | 120.7° | 120.0° |
CAV | CAU | SAT | C8 | 88.5° | 180.0° |
CAU | CAV | NAW | H11 | 0.8° | 0.0° |
CAV | CAU | H12 | H13 | 117.9° | 120.1° |
CBA | CBB | CBC | H3 | 180.0° | 180.0° |
CBA | CBB | CBC | H4 | 180.0° | 180.0° |
CBC | CBB | CBA | H2 | 179.1° | 180.0° |
CBB | CBC | CBD | H5 | 179.8° | 180.0° |
N1 | C6 | C5 | N7 | 179.7° | 179.9° |
N1 | C6 | C5 | C4 | 0.2° | 0.7° |
C6 | N1 | C2 | N3 | 0.5° | 0.0° |
C6 | N1 | C2 | H1 | 179.5° | 179.8° |
N1 | C6 | N6 | H14 | 0.0° | 0.0° |
N1 | C6 | N6 | H15 | 120.0° | 180.0° |
C6 | C5 | N7 | C4 | 179.6° | 179.4° |
C6 | C5 | N7 | C8 | 179.5° | 179.3° |
C5 | C6 | N1 | C2 | 0.4° | 0.5° |
C6 | C5 | C4 | N9 | 179.9° | 179.5° |
C6 | C5 | C4 | N3 | 0.8° | 0.5° |
C5 | C6 | N6 | H14 | 179.5° | 179.5° |
C5 | C6 | N6 | H15 | 60.5° | 0.6° |
CAU | SAT | C8 | N7 | 22.0° | 0.1° |
CAU | SAT | C8 | N9 | 159.0° | 180.0° |
SAT | CAU | H12 | H13 | 117.9° | 119.9° |
C5 | N7 | C8 | SAT | 179.6° | 179.9° |
C5 | N7 | C8 | N9 | 0.6° | 0.0° |
N7 | C5 | C4 | N9 | 0.4° | 0.0° |
N7 | C5 | C4 | N3 | 179.6° | 180.0° |
C8 | N7 | C5 | C4 | 0.1° | 0.0° |
N7 | C8 | SAT | N9 | 178.9° | 179.9° |
N7 | C8 | N9 | C4 | 0.9° | 0.0° |
N7 | C8 | N9 | C1' | 179.3° | 180.0° |
N1 | C2 | N3 | H1 | 180.0° | 179.7° |
N1 | C2 | N3 | C4 | 0.1° | 0.3° |
C5 | C4 | N9 | C8 | 0.8° | 0.0° |
C5 | C4 | N3 | C2 | 0.7° | 0.0° |
C5 | C4 | N9 | N3 | 179.0° | 180.0° |
C5 | C4 | N9 | C1' | 179.4° | 180.0° |
SAT | C8 | N9 | C4 | 179.9° | 180.0° |
SAT | C8 | N9 | C1' | 0.2° | 0.1° |
C8 | SAT | CAU | H12 | 32.2° | 60.0° |
C8 | SAT | CAU | H13 | 150.8° | 60.0° |
C8 | N9 | C4 | C1' | 179.9° | 179.9° |
C8 | N9 | C4 | N3 | 179.8° | 180.0° |
C8 | N9 | C1' | O4' | 57.5° | 39.0° |
C8 | N9 | C1' | C2' | 60.2° | 75.0° |
C8 | N9 | C1' | H16 | 178.6° | 162.0° |
C2 | N3 | C4 | N9 | 179.6° | 180.0° |
C4 | N9 | C1' | O4' | 122.7° | 140.9° |
C4 | N9 | C1' | C2' | 119.6° | 105.0° |
C4 | N9 | C1' | H16 | 1.6° | 17.9° |
N3 | C4 | N9 | C1' | 0.3° | 0.0° |
C4 | N3 | C2 | H1 | 179.9° | 180.0° |
N9 | C1' | O4' | C2' | 121.0° | 118.5° |
N9 | C1' | O4' | H16 | 121.0° | 122.9° |
N9 | C1' | O4' | C4' | 155.4° | 158.6° |
N9 | C1' | C2' | H16 | 121.9° | 122.9° |
N9 | C1' | C2' | C3' | 128.4° | 155.5° |
N9 | C1' | C2' | O2' | 117.0° | 86.3° |
N9 | C1' | C2' | H23 | 8.3° | 37.3° |
O4' | C1' | C2' | H16 | 118.9° | 118.7° |
C1' | O4' | C4' | C5' | 154.3° | 145.9° |
O4' | C1' | C2' | C3' | 9.2° | 37.0° |
O4' | C1' | C2' | O2' | 123.8° | 155.3° |
C1' | O4' | C4' | C3' | 44.8° | 26.6° |
C1' | O4' | C4' | H17 | 79.7° | 92.9° |
O4' | C1' | C2' | H23 | 110.9° | 81.2° |
C4' | O4' | C1' | C2' | 34.4° | 40.1° |
O4' | C4' | C5' | C3' | 108.1° | 117.8° |
O4' | C4' | C5' | H17 | 127.3° | 121.1° |
O4' | C4' | C5' | O5' | 104.0° | 66.5° |
O4' | C4' | C3' | C2' | 37.5° | 2.1° |
O4' | C4' | C3' | H17 | 126.1° | 119.5° |
O4' | C4' | C3' | O3' | 157.0° | 120.7° |
C4' | O4' | C1' | H16 | 83.7° | 78.5° |
O4' | C4' | C5' | H18 | 135.8° | 173.5° |
O4' | C4' | C5' | H19 | 16.2° | 53.5° |
O4' | C4' | C3' | H21 | 79.1° | 116.8° |
C1' | C2' | C3' | O2' | 112.9° | 118.2° |
C1' | C2' | C3' | H23 | 120.1° | 118.2° |
C1' | C2' | O2' | H23 | 123.9° | 123.6° |
C1' | C2' | C3' | C4' | 16.4° | 20.9° |
C1' | C2' | C3' | O3' | 135.8° | 97.8° |
C1' | C2' | C3' | H21 | 100.2° | 139.7° |
C1' | C2' | O2' | H24 | 180.0° | 180.0° |
C4' | C5' | O5' | H18 | 120.2° | 120.0° |
C4' | C5' | O5' | H19 | 120.1° | 120.0° |
C5' | C4' | C3' | C2' | 146.4° | 121.5° |
C5' | C4' | C3' | H17 | 124.9° | 121.1° |
C5' | C4' | C3' | O3' | 94.1° | 119.9° |
C4' | C5' | H18 | H19 | 119.5° | 120.0° |
C4' | C5' | O5' | H20 | 180.0° | 180.0° |
C5' | C4' | C3' | H21 | 29.9° | 2.6° |
O5' | C5' | C4' | C3' | 147.9° | 175.7° |
O5' | C5' | C4' | H17 | 23.3° | 54.7° |
O5' | C5' | H18 | H19 | 119.6° | 120.0° |
C3' | C2' | O2' | H23 | 125.5° | 123.6° |
C2' | C3' | C4' | O3' | 119.5° | 118.7° |
C2' | C3' | C4' | H21 | 116.5° | 118.9° |
C2' | C3' | O3' | H21 | 123.0° | 122.7° |
C3' | C2' | C1' | H16 | 109.7° | 81.6° |
C2' | C3' | C4' | H17 | 88.7° | 117.4° |
C2' | C3' | O3' | H22 | 180.0° | 176.2° |
C3' | C2' | O2' | H24 | 69.4° | 67.3° |
O2' | C2' | C3' | C4' | 96.6° | 139.0° |
O2' | C2' | C3' | O3' | 22.9° | 20.4° |
O2' | C2' | C1' | H16 | 4.9° | 36.6° |
O2' | C2' | C3' | H21 | 146.9° | 102.2° |
C4' | C3' | O3' | H21 | 123.0° | 122.5° |
C3' | C4' | C5' | H18 | 27.8° | 55.7° |
C3' | C4' | C5' | H19 | 91.9° | 64.3° |
C4' | C3' | O3' | H22 | 66.0° | 61.5° |
C4' | C3' | C2' | H23 | 136.5° | 97.4° |
O3' | C3' | C4' | H17 | 30.8° | 1.3° |
O3' | C3' | C2' | H23 | 104.0° | 144.0° |
H2 | CBA | CBB | H3 | 0.9° | 0.0° |
H3 | CBB | CBC | H4 | 0.0° | 0.0° |
H4 | CBC | CBD | H5 | 0.1° | 0.0° |
H5 | CBD | CBE | H6 | 0.6° | 0.3° |
H7 | CAY | CAX | H9 | 162.2° | 180.0° |
H7 | CAY | CAX | H10 | 41.9° | 59.9° |
H8 | CAY | CAX | H9 | 44.0° | 59.9° |
H8 | CAY | CAX | H10 | 76.3° | 180.0° |
H9 | CAX | NAW | H11 | 24.7° | 120.0° |
H10 | CAX | NAW | H11 | 145.0° | 120.0° |
H16 | C1' | C2' | H23 | 130.2° | 160.2° |
H17 | C4' | C5' | H18 | 96.9° | 65.3° |
H17 | C4' | C5' | H19 | 143.4° | 174.6° |
H17 | C4' | C3' | H21 | 154.8° | 123.7° |
H18 | C5' | O5' | H20 | 59.9° | 60.0° |
H19 | C5' | O5' | H20 | 59.8° | 60.0° |
H21 | C3' | O3' | H22 | 57.0° | 61.1° |
H21 | C3' | C2' | H23 | 20.0° | 21.4° |
H23 | C2' | O2' | H24 | 56.2° | 56.3° |