5AK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAN | CAM | sing | 1.53Å | 1.53Å | |
CAN | CAY | sing | 1.51Å | 1.39Å | |
CAM | NAS | sing | 1.46Å | 1.47Å | |
CAY | CAK | doub | 1.38Å | 1.39Å | Aromatic |
CAY | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
CAK | CAW | sing | 1.38Å | 1.39Å | Aromatic |
NAS | CAV | sing | 1.35Å | 1.34Å | |
N6 | C6 | sing | 1.38Å | 1.33Å | |
CAJ | CAG | doub | 1.38Å | 1.39Å | Aromatic |
OAB | CAV | doub | 1.21Å | 1.23Å | |
CAV | CAO | sing | 1.51Å | 1.53Å | |
CAW | BR | sing | 1.89Å | 1.88Å | |
CAW | CAI | doub | 1.38Å | 1.39Å | Aromatic |
C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.33Å | Aromatic |
CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
N1 | C2 | sing | 1.32Å | 1.48Å | Aromatic |
N7 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
CAO | SAU | sing | 1.81Å | 1.83Å | |
C5 | C4 | doub | 1.40Å | 1.34Å | Aromatic |
C8 | SAU | sing | 1.76Å | 1.75Å | |
C8 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.48Å | Aromatic |
C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
C4 | N9 | sing | 1.38Å | 1.33Å | Aromatic |
N9 | C1' | sing | 1.46Å | 1.48Å | |
O4' | C1' | sing | 1.44Å | 1.43Å | |
O4' | C4' | sing | 1.44Å | 1.43Å | |
C1' | C2' | sing | 1.55Å | 1.52Å | |
C2' | C3' | sing | 1.55Å | 1.52Å | |
C2' | O2' | sing | 1.43Å | 1.43Å | |
C5' | C4' | sing | 1.53Å | 1.53Å | |
C5' | O5' | sing | 1.43Å | 1.43Å | |
C4' | C3' | sing | 1.54Å | 1.52Å | |
C3' | O3' | sing | 1.43Å | 1.43Å | |
CAK | H1 | sing | 1.08Å | 1.08Å | |
CAI | H2 | sing | 1.08Å | 1.08Å | |
CAG | H3 | sing | 1.08Å | 1.08Å | |
CAJ | H4 | sing | 1.08Å | 1.08Å | |
CAN | H5 | sing | 1.09Å | 1.10Å | |
CAN | H6 | sing | 1.09Å | 1.10Å | |
CAM | H7 | sing | 1.09Å | 1.10Å | |
CAM | H8 | sing | 1.09Å | 1.10Å | |
NAS | H9 | sing | 0.97Å | 1.00Å | |
CAO | H10 | sing | 1.09Å | 1.10Å | |
CAO | H11 | sing | 1.09Å | 1.10Å | |
N6 | H12 | sing | 0.97Å | 1.00Å | |
N6 | H13 | sing | 0.97Å | 1.00Å | |
C2 | H14 | sing | 1.08Å | 1.08Å | |
C1' | H15 | sing | 1.09Å | 1.10Å | |
C4' | H16 | sing | 1.09Å | 1.10Å | |
C5' | H17 | sing | 1.09Å | 1.10Å | |
C5' | H18 | sing | 1.09Å | 1.10Å | |
O5' | H19 | sing | 0.97Å | 0.95Å | |
C3' | H20 | sing | 1.09Å | 1.10Å | |
O3' | H21 | sing | 0.97Å | 0.95Å | |
C2' | H22 | sing | 1.09Å | 1.10Å | |
O2' | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAM | CAN | CAY | 109.5° | 109.5° |
CAN | CAM | NAS | 109.5° | 109.4° |
CAM | CAN | H5 | 109.5° | 109.4° |
CAM | CAN | H6 | 109.5° | 109.6° |
CAN | CAM | H7 | 109.5° | 109.4° |
CAN | CAM | H8 | 109.5° | 109.5° |
CAN | CAY | CAK | 120.0° | 120.0° |
CAN | CAY | CAJ | 120.0° | 120.0° |
CAY | CAN | H5 | 109.4° | 109.4° |
CAY | CAN | H6 | 109.5° | 109.5° |
CAM | NAS | CAV | 122.0° | 120.0° |
NAS | CAM | H7 | 109.5° | 109.5° |
NAS | CAM | H8 | 109.5° | 109.5° |
CAM | NAS | H9 | 119.0° | 120.0° |
CAK | CAY | CAJ | 120.0° | 120.0° |
CAY | CAK | CAW | 120.0° | 120.0° |
CAY | CAK | H1 | 120.0° | 120.0° |
CAY | CAJ | CAG | 120.0° | 120.0° |
CAY | CAJ | H4 | 120.0° | 120.0° |
CAK | CAW | BR | 120.0° | 120.1° |
CAK | CAW | CAI | 120.0° | 120.0° |
CAW | CAK | H1 | 120.0° | 120.0° |
NAS | CAV | OAB | 124.0° | 120.0° |
NAS | CAV | CAO | 115.0° | 120.0° |
CAV | NAS | H9 | 119.0° | 120.0° |
N6 | C6 | N1 | 121.2° | 120.8° |
N6 | C6 | C5 | 115.9° | 120.7° |
C6 | N6 | H12 | 109.5° | 120.0° |
C6 | N6 | H13 | 109.5° | 120.0° |
CAJ | CAG | CAI | 120.0° | 120.0° |
CAJ | CAG | H3 | 120.0° | 120.0° |
CAG | CAJ | H4 | 120.0° | 120.0° |
OAB | CAV | CAO | 121.0° | 120.0° |
CAV | CAO | SAU | 109.5° | 109.5° |
CAV | CAO | H10 | 109.4° | 109.5° |
CAV | CAO | H11 | 109.5° | 109.5° |
BR | CAW | CAI | 120.0° | 120.0° |
CAW | CAI | CAG | 120.0° | 120.0° |
CAW | CAI | H2 | 120.0° | 120.0° |
N1 | C6 | C5 | 122.9° | 118.5° |
C6 | N1 | C2 | 121.2° | 121.2° |
C6 | C5 | N7 | 130.7° | 134.5° |
C6 | C5 | C4 | 121.0° | 118.1° |
CAG | CAI | H2 | 120.0° | 120.0° |
CAI | CAG | H3 | 120.0° | 120.0° |
N1 | C2 | N3 | 111.3° | 122.5° |
N1 | C2 | H14 | 124.4° | 118.8° |
C5 | N7 | C8 | 106.7° | 109.4° |
N7 | C5 | C4 | 108.3° | 107.3° |
N7 | C8 | SAU | 125.1° | 125.1° |
N7 | C8 | N9 | 109.9° | 109.8° |
CAO | SAU | C8 | 100.0° | 100.0° |
SAU | CAO | H10 | 109.5° | 109.4° |
SAU | CAO | H11 | 109.5° | 109.5° |
C5 | C4 | N3 | 121.3° | 119.1° |
C5 | C4 | N9 | 108.1° | 106.2° |
SAU | C8 | N9 | 125.0° | 125.1° |
C8 | N9 | C4 | 106.9° | 107.4° |
C8 | N9 | C1' | 126.5° | 126.3° |
C2 | N3 | C4 | 122.4° | 120.6° |
N3 | C2 | H14 | 124.4° | 118.7° |
N3 | C4 | N9 | 130.6° | 134.7° |
C4 | N9 | C1' | 126.5° | 126.3° |
N9 | C1' | O4' | 109.5° | 110.6° |
N9 | C1' | C2' | 111.0° | 110.6° |
N9 | C1' | H15 | 110.7° | 110.6° |
C1' | O4' | C4' | 104.0° | 107.0° |
O4' | C1' | C2' | 104.0° | 103.5° |
O4' | C1' | H15 | 111.3° | 110.8° |
O4' | C4' | C5' | 109.5° | 109.8° |
O4' | C4' | C3' | 104.0° | 107.3° |
O4' | C4' | H16 | 112.1° | 109.9° |
C1' | C2' | C3' | 104.1° | 102.1° |
C1' | C2' | O2' | 109.5° | 110.9° |
C2' | C1' | H15 | 110.1° | 110.6° |
C1' | C2' | H22 | 110.7° | 110.9° |
C3' | C2' | O2' | 109.5° | 110.9° |
C2' | C3' | C4' | 104.1° | 104.2° |
C2' | C3' | O3' | 109.5° | 110.5° |
C2' | C3' | H20 | 110.8° | 110.6° |
C3' | C2' | H22 | 110.7° | 110.9° |
O2' | C2' | H22 | 112.0° | 110.8° |
C2' | O2' | H23 | 109.5° | 114.0° |
C4' | C5' | O5' | 109.5° | 109.5° |
C5' | C4' | C3' | 109.5° | 109.9° |
C5' | C4' | H16 | 110.7° | 110.0° |
C4' | C5' | H17 | 109.5° | 109.4° |
C4' | C5' | H18 | 109.5° | 109.5° |
O5' | C5' | H17 | 109.5° | 109.5° |
O5' | C5' | H18 | 109.5° | 109.5° |
C5' | O5' | H19 | 109.5° | 113.9° |
C4' | C3' | O3' | 109.5° | 110.5° |
C3' | C4' | H16 | 110.8° | 109.9° |
C4' | C3' | H20 | 110.7° | 110.6° |
O3' | C3' | H20 | 112.0° | 110.4° |
C3' | O3' | H21 | 109.5° | 113.9° |
H5 | CAN | H6 | 109.5° | 109.4° |
H7 | CAM | H8 | 109.4° | 109.5° |
H10 | CAO | H11 | 109.5° | 109.5° |
H12 | N6 | H13 | 109.4° | 119.9° |
H17 | C5' | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAM | CAN | CAY | H5 | 120.0° | 119.9° |
CAM | CAN | CAY | H6 | 120.0° | 120.1° |
CAN | CAM | NAS | H7 | 120.0° | 119.9° |
CAN | CAM | NAS | H8 | 120.0° | 120.0° |
CAM | CAN | CAY | CAK | 133.6° | 90.1° |
CAM | CAN | CAY | CAJ | 46.4° | 89.5° |
CAN | CAM | NAS | CAV | 143.2° | 179.9° |
CAM | CAN | H5 | H6 | 120.0° | 120.1° |
CAN | CAM | H7 | H8 | 120.0° | 120.0° |
CAN | CAM | NAS | H9 | 36.8° | 0.0° |
CAY | CAN | CAM | NAS | 34.0° | 180.0° |
CAN | CAY | CAK | CAJ | 180.0° | 179.6° |
CAN | CAY | CAK | CAW | 180.0° | 180.0° |
CAN | CAY | CAJ | CAG | 180.0° | 180.0° |
CAN | CAY | CAK | H1 | 0.0° | 0.2° |
CAN | CAY | CAJ | H4 | 0.0° | 0.2° |
CAY | CAN | H5 | H6 | 120.0° | 120.0° |
CAY | CAN | CAM | H7 | 154.0° | 60.0° |
CAY | CAN | CAM | H8 | 86.1° | 59.9° |
CAM | NAS | CAV | H9 | 180.0° | 180.0° |
CAM | NAS | CAV | OAB | 0.1° | 0.0° |
CAM | NAS | CAV | CAO | 180.0° | 180.0° |
NAS | CAM | CAN | H5 | 154.0° | 60.0° |
NAS | CAM | CAN | H6 | 86.0° | 60.0° |
NAS | CAM | H7 | H8 | 120.0° | 120.1° |
CAY | CAK | CAW | H1 | 180.0° | 179.8° |
CAK | CAY | CAJ | CAG | 0.0° | 0.5° |
CAY | CAK | CAW | BR | 180.0° | 179.8° |
CAY | CAK | CAW | CAI | 0.0° | 0.2° |
CAK | CAY | CAJ | H4 | 180.0° | 179.8° |
CAK | CAY | CAN | H5 | 106.4° | 150.0° |
CAK | CAY | CAN | H6 | 13.6° | 30.0° |
CAJ | CAY | CAK | CAW | 0.0° | 0.4° |
CAY | CAJ | CAG | H4 | 180.0° | 179.7° |
CAY | CAJ | CAG | CAI | 0.0° | 0.2° |
CAJ | CAY | CAK | H1 | 180.0° | 179.8° |
CAY | CAJ | CAG | H3 | 180.0° | 179.8° |
CAJ | CAY | CAN | H5 | 73.6° | 30.5° |
CAJ | CAY | CAN | H6 | 166.4° | 150.4° |
CAK | CAW | BR | CAI | 180.0° | 179.9° |
CAK | CAW | CAI | CAG | 0.0° | 0.0° |
CAK | CAW | CAI | H2 | 180.0° | 180.0° |
NAS | CAV | OAB | CAO | 179.9° | 180.0° |
NAS | CAV | CAO | SAU | 83.0° | 180.0° |
CAV | NAS | CAM | H7 | 96.8° | 60.0° |
CAV | NAS | CAM | H8 | 23.2° | 60.0° |
NAS | CAV | CAO | H10 | 37.0° | 60.0° |
NAS | CAV | CAO | H11 | 157.0° | 60.0° |
N6 | C6 | N1 | C5 | 179.9° | 179.9° |
N6 | C6 | N1 | C2 | 180.0° | 179.9° |
N6 | C6 | C5 | N7 | 0.0° | 0.1° |
N6 | C6 | C5 | C4 | 180.0° | 179.9° |
C6 | N6 | H12 | H13 | 120.0° | 179.9° |
CAJ | CAG | CAI | CAW | 0.0° | 0.0° |
CAJ | CAG | CAI | H3 | 180.0° | 180.0° |
CAJ | CAG | CAI | H2 | 180.0° | 179.9° |
OAB | CAV | CAO | SAU | 96.9° | 0.1° |
OAB | CAV | NAS | H9 | 179.9° | 180.0° |
OAB | CAV | CAO | H10 | 143.1° | 120.0° |
OAB | CAV | CAO | H11 | 23.1° | 120.0° |
CAV | CAO | SAU | H10 | 120.0° | 120.0° |
CAV | CAO | SAU | H11 | 120.0° | 120.1° |
CAV | CAO | SAU | C8 | 100.2° | 180.0° |
CAO | CAV | NAS | H9 | 0.0° | 0.0° |
CAV | CAO | H10 | H11 | 120.0° | 120.1° |
BR | CAW | CAI | CAG | 180.0° | 180.0° |
BR | CAW | CAK | H1 | 0.1° | 0.0° |
BR | CAW | CAI | H2 | 0.0° | 0.1° |
CAW | CAI | CAG | H2 | 180.0° | 179.9° |
CAI | CAW | CAK | H1 | 180.0° | 180.0° |
CAW | CAI | CAG | H3 | 179.9° | 180.0° |
N1 | C6 | C5 | N7 | 180.0° | 180.0° |
N1 | C6 | C5 | C4 | 0.1° | 0.1° |
C6 | N1 | C2 | N3 | 0.0° | 0.0° |
N1 | C6 | N6 | H12 | 0.0° | 0.0° |
N1 | C6 | N6 | H13 | 120.0° | 180.0° |
C6 | N1 | C2 | H14 | 180.0° | 180.0° |
C5 | C6 | N1 | C2 | 0.0° | 0.1° |
C6 | C5 | N7 | C4 | 180.0° | 179.9° |
C6 | C5 | N7 | C8 | 180.0° | 180.0° |
C6 | C5 | C4 | N3 | 0.0° | 0.0° |
C6 | C5 | C4 | N9 | 180.0° | 179.7° |
C5 | C6 | N6 | H12 | 179.9° | 179.9° |
C5 | C6 | N6 | H13 | 59.9° | 0.1° |
CAI | CAG | CAJ | H4 | 180.0° | 180.0° |
N1 | C2 | N3 | H14 | 180.0° | 179.9° |
N1 | C2 | N3 | C4 | 0.0° | 0.0° |
C5 | N7 | C8 | SAU | 180.0° | 179.8° |
C5 | N7 | C8 | N9 | 0.0° | 0.3° |
N7 | C5 | C4 | N3 | 180.0° | 180.0° |
N7 | C5 | C4 | N9 | 0.0° | 0.2° |
N7 | C8 | SAU | CAO | 23.4° | 0.5° |
C8 | N7 | C5 | C4 | 0.0° | 0.0° |
N7 | C8 | SAU | N9 | 179.9° | 179.5° |
N7 | C8 | N9 | C4 | 0.0° | 0.4° |
N7 | C8 | N9 | C1' | 180.0° | 179.7° |
CAO | SAU | C8 | N9 | 156.6° | 180.0° |
SAU | CAO | H10 | H11 | 120.0° | 120.0° |
C5 | C4 | N9 | C8 | 0.0° | 0.4° |
C5 | C4 | N3 | C2 | 0.0° | 0.0° |
C5 | C4 | N3 | N9 | 180.0° | 179.7° |
C5 | C4 | N9 | C1' | 180.0° | 179.7° |
SAU | C8 | N9 | C4 | 180.0° | 179.9° |
SAU | C8 | N9 | C1' | 0.1° | 0.1° |
C8 | SAU | CAO | H10 | 19.8° | 60.0° |
C8 | SAU | CAO | H11 | 139.8° | 60.0° |
C8 | N9 | C4 | N3 | 180.0° | 179.9° |
C8 | N9 | C4 | C1' | 180.0° | 179.9° |
C8 | N9 | C1' | O4' | 57.5° | 38.9° |
C8 | N9 | C1' | C2' | 56.8° | 75.1° |
C8 | N9 | C1' | H15 | 179.4° | 162.0° |
C2 | N3 | C4 | N9 | 180.0° | 179.7° |
N3 | C4 | N9 | C1' | 0.0° | 0.0° |
C4 | N3 | C2 | H14 | 180.0° | 180.0° |
C4 | N9 | C1' | O4' | 122.4° | 141.0° |
C4 | N9 | C1' | C2' | 123.2° | 105.0° |
C4 | N9 | C1' | H15 | 0.7° | 17.9° |
N9 | C1' | O4' | C2' | 118.7° | 118.5° |
N9 | C1' | O4' | H15 | 122.7° | 122.9° |
N9 | C1' | O4' | C4' | 161.9° | 158.6° |
N9 | C1' | C2' | H15 | 122.9° | 122.9° |
N9 | C1' | C2' | C3' | 143.2° | 155.5° |
N9 | C1' | C2' | O2' | 99.8° | 86.3° |
N9 | C1' | C2' | H22 | 24.2° | 37.3° |
O4' | C1' | C2' | H15 | 119.4° | 118.7° |
O4' | C1' | C2' | C3' | 25.5° | 37.1° |
O4' | C1' | C2' | O2' | 142.5° | 155.3° |
C1' | O4' | C4' | C5' | 160.5° | 146.0° |
C1' | O4' | C4' | C3' | 43.6° | 26.6° |
C1' | O4' | C4' | H16 | 76.2° | 92.9° |
O4' | C1' | C2' | H22 | 93.5° | 81.2° |
C4' | O4' | C1' | C2' | 43.2° | 40.1° |
O4' | C4' | C3' | C2' | 26.3° | 2.1° |
O4' | C4' | C5' | C3' | 113.4° | 117.8° |
O4' | C4' | C5' | H16 | 124.1° | 121.0° |
O4' | C4' | C5' | O5' | 96.8° | 66.5° |
O4' | C4' | C3' | H16 | 120.7° | 119.4° |
O4' | C4' | C3' | O3' | 143.2° | 120.7° |
C4' | O4' | C1' | H15 | 75.3° | 78.5° |
O4' | C4' | C5' | H17 | 143.2° | 173.5° |
O4' | C4' | C5' | H18 | 23.2° | 53.5° |
O4' | C4' | C3' | H20 | 92.8° | 116.8° |
C1' | C2' | C3' | O2' | 117.0° | 118.2° |
C1' | C2' | C3' | H22 | 119.0° | 118.2° |
C1' | C2' | O2' | H22 | 123.2° | 123.6° |
C1' | C2' | C3' | C4' | 0.5° | 20.9° |
C1' | C2' | C3' | O3' | 117.5° | 97.8° |
C1' | C2' | C3' | H20 | 118.5° | 139.7° |
C1' | C2' | O2' | H23 | 180.0° | 180.0° |
C3' | C2' | O2' | H22 | 123.2° | 123.7° |
C2' | C3' | C4' | C5' | 143.2° | 121.4° |
C2' | C3' | C4' | O3' | 117.0° | 118.6° |
C2' | C3' | C4' | H20 | 119.0° | 118.8° |
C2' | C3' | O3' | H20 | 123.3° | 122.6° |
C3' | C2' | C1' | H15 | 93.9° | 81.6° |
C2' | C3' | C4' | H16 | 94.4° | 117.4° |
C2' | C3' | O3' | H21 | 180.0° | 176.2° |
C3' | C2' | O2' | H23 | 66.4° | 67.3° |
O2' | C2' | C3' | C4' | 116.6° | 139.0° |
O2' | C2' | C3' | O3' | 0.4° | 20.4° |
O2' | C2' | C1' | H15 | 23.1° | 36.6° |
O2' | C2' | C3' | H20 | 124.4° | 102.1° |
C4' | C5' | O5' | H17 | 120.0° | 119.9° |
C4' | C5' | O5' | H18 | 120.0° | 120.0° |
C5' | C4' | C3' | H16 | 122.4° | 121.2° |
C5' | C4' | C3' | O3' | 99.8° | 119.9° |
C4' | C5' | H17 | H18 | 120.0° | 120.0° |
C4' | C5' | O5' | H19 | 180.0° | 180.0° |
C5' | C4' | C3' | H20 | 24.2° | 2.6° |
O5' | C5' | C4' | C3' | 149.8° | 175.7° |
O5' | C5' | C4' | H16 | 27.3° | 54.5° |
O5' | C5' | H17 | H18 | 120.0° | 120.1° |
C4' | C3' | O3' | H20 | 123.2° | 122.6° |
C3' | C4' | C5' | H17 | 29.8° | 55.7° |
C3' | C4' | C5' | H18 | 90.2° | 64.2° |
C4' | C3' | O3' | H21 | 66.5° | 61.5° |
C4' | C3' | C2' | H22 | 119.5° | 97.4° |
O3' | C3' | C4' | H16 | 22.6° | 1.3° |
O3' | C3' | C2' | H22 | 123.6° | 144.0° |
H2 | CAI | CAG | H3 | 0.0° | 0.0° |
H3 | CAG | CAJ | H4 | 0.1° | 0.0° |
H5 | CAN | CAM | H7 | 86.0° | 180.0° |
H5 | CAN | CAM | H8 | 33.9° | 60.0° |
H6 | CAN | CAM | H7 | 34.0° | 60.0° |
H6 | CAN | CAM | H8 | 153.9° | 180.0° |
H7 | CAM | NAS | H9 | 83.3° | 119.9° |
H8 | CAM | NAS | H9 | 156.8° | 120.0° |
H15 | C1' | C2' | H22 | 147.0° | 160.2° |
H16 | C4' | C5' | H17 | 92.7° | 65.4° |
H16 | C4' | C5' | H18 | 147.3° | 174.6° |
H16 | C4' | C3' | H20 | 146.6° | 123.8° |
H17 | C5' | O5' | H19 | 60.0° | 60.1° |
H18 | C5' | O5' | H19 | 60.0° | 59.9° |
H20 | C3' | O3' | H21 | 56.7° | 61.2° |
H20 | C3' | C2' | H22 | 0.5° | 21.5° |
H22 | C2' | O2' | H23 | 56.8° | 56.4° |