1QC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAC | SBH | sing | 1.81Å | 1.79Å | |
SBH | OAF | doub | 1.42Å | 1.53Å | |
SBH | OAG | doub | 1.42Å | 1.55Å | |
SBH | NAT | sing | 1.66Å | 1.87Å | |
NAT | CAM | sing | 1.46Å | 1.49Å | |
CAM | CAN | sing | 1.53Å | 1.55Å | |
CAN | OAV | sing | 1.43Å | 1.44Å | |
OAV | CBD | sing | 1.36Å | 1.38Å | |
CBD | CAK | doub | 1.38Å | 1.40Å | Aromatic |
CBD | CBC | sing | 1.39Å | 1.41Å | Aromatic |
CAK | CBA | sing | 1.40Å | 1.38Å | Aromatic |
CBC | OAU | sing | 1.36Å | 1.36Å | |
CBC | CAI | doub | 1.39Å | 1.40Å | Aromatic |
OAU | CAB | sing | 1.43Å | 1.44Å | |
CAI | CAH | sing | 1.38Å | 1.40Å | Aromatic |
CAH | CBA | doub | 1.40Å | 1.40Å | Aromatic |
CBA | CBG | sing | 1.48Å | 1.36Å | |
CBG | NAS | doub | 1.30Å | 1.32Å | Aromatic |
CBG | SAX | sing | 1.76Å | 1.69Å | Aromatic |
NAS | CBE | sing | 1.31Å | 1.34Å | Aromatic |
SAX | CBF | sing | 1.76Å | 1.60Å | Aromatic |
CBF | CAO | sing | 1.51Å | 1.56Å | |
CBF | CBE | doub | 1.34Å | 1.33Å | Aromatic |
CAO | CAL | sing | 1.53Å | 1.54Å | |
CAL | CAA | sing | 1.53Å | 1.55Å | |
CBE | CAP | sing | 1.51Å | 1.53Å | |
CAP | SAW | sing | 1.81Å | 1.83Å | |
SAW | C2 | sing | 1.76Å | 1.77Å | |
C2 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
C2 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
C6 | NAD | sing | 1.39Å | 1.33Å | |
C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | NAE | sing | 1.39Å | 1.34Å | |
CAC | H1 | sing | 1.09Å | 1.10Å | |
CAC | H2 | sing | 1.09Å | 1.10Å | |
CAC | H3 | sing | 1.09Å | 1.10Å | |
NAT | H4 | sing | 0.97Å | 1.00Å | |
CAM | H5 | sing | 1.09Å | 1.10Å | |
CAM | H6 | sing | 1.09Å | 1.10Å | |
CAN | H7 | sing | 1.09Å | 1.10Å | |
CAN | H8 | sing | 1.09Å | 1.10Å | |
CAK | H9 | sing | 1.08Å | 1.08Å | |
CAB | H10 | sing | 1.09Å | 1.10Å | |
CAB | H11 | sing | 1.09Å | 1.10Å | |
CAB | H12 | sing | 1.09Å | 1.10Å | |
CAI | H13 | sing | 1.08Å | 1.08Å | |
CAH | H14 | sing | 1.08Å | 1.08Å | |
CAO | H19 | sing | 1.09Å | 1.10Å | |
CAO | H20 | sing | 1.09Å | 1.10Å | |
CAL | H21 | sing | 1.09Å | 1.10Å | |
CAL | H22 | sing | 1.09Å | 1.10Å | |
CAA | H23 | sing | 1.09Å | 1.10Å | |
CAA | H24 | sing | 1.09Å | 1.10Å | |
CAA | H25 | sing | 1.09Å | 1.10Å | |
CAP | H26 | sing | 1.09Å | 1.10Å | |
CAP | H27 | sing | 1.09Å | 1.10Å | |
NAD | H28 | sing | 0.97Å | 1.00Å | |
NAD | H29 | sing | 0.97Å | 1.00Å | |
C5 | H30 | sing | 1.08Å | 1.08Å | |
NAE | H31 | sing | 0.97Å | 1.00Å | |
NAE | H32 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAC | SBH | OAF | 110.3° | 110.5° |
CAC | SBH | OAG | 110.5° | 110.5° |
CAC | SBH | NAT | 109.6° | 104.5° |
SBH | CAC | H1 | 109.5° | 109.5° |
SBH | CAC | H2 | 109.5° | 109.4° |
SBH | CAC | H3 | 109.4° | 109.5° |
OAF | SBH | OAG | 107.3° | 121.1° |
OAF | SBH | NAT | 109.0° | 104.3° |
OAG | SBH | NAT | 110.1° | 104.3° |
SBH | NAT | CAM | 113.0° | 120.0° |
SBH | NAT | H4 | 108.6° | 120.0° |
NAT | CAM | CAN | 114.1° | 109.5° |
CAM | NAT | H4 | 108.6° | 120.0° |
NAT | CAM | H5 | 108.3° | 109.5° |
NAT | CAM | H6 | 108.3° | 109.5° |
CAM | CAN | OAV | 111.1° | 109.5° |
CAN | CAM | H5 | 108.3° | 109.4° |
CAN | CAM | H6 | 108.3° | 109.5° |
CAM | CAN | H7 | 109.1° | 109.5° |
CAM | CAN | H8 | 109.1° | 109.4° |
CAN | OAV | CBD | 124.2° | 117.0° |
OAV | CAN | H7 | 109.0° | 109.5° |
OAV | CAN | H8 | 109.0° | 109.4° |
OAV | CBD | CAK | 117.3° | 120.0° |
OAV | CBD | CBC | 123.3° | 120.0° |
CAK | CBD | CBC | 119.4° | 120.0° |
CBD | CAK | CBA | 122.1° | 119.8° |
CBD | CAK | H9 | 118.9° | 120.1° |
CBD | CBC | OAU | 118.5° | 120.0° |
CBD | CBC | CAI | 119.4° | 120.1° |
CAK | CBA | CAH | 117.8° | 119.9° |
CAK | CBA | CBG | 118.0° | 120.1° |
CBA | CAK | H9 | 119.0° | 120.1° |
OAU | CBC | CAI | 122.0° | 119.9° |
CBC | OAU | CAB | 115.8° | 117.0° |
CBC | CAI | CAH | 119.2° | 120.1° |
CBC | CAI | H13 | 120.4° | 120.0° |
OAU | CAB | H10 | 109.5° | 109.4° |
OAU | CAB | H11 | 109.4° | 109.5° |
OAU | CAB | H12 | 109.4° | 109.5° |
CAI | CAH | CBA | 122.0° | 120.0° |
CAH | CAI | H13 | 120.4° | 119.9° |
CAI | CAH | H14 | 119.0° | 120.0° |
CAH | CBA | CBG | 124.2° | 120.0° |
CBA | CAH | H14 | 119.0° | 120.0° |
CBA | CBG | NAS | 122.6° | 125.5° |
CBA | CBG | SAX | 132.1° | 125.5° |
NAS | CBG | SAX | 105.3° | 109.0° |
CBG | NAS | CBE | 114.9° | 117.0° |
CBG | SAX | CBF | 97.2° | 89.9° |
NAS | CBE | CBF | 115.6° | 115.9° |
NAS | CBE | CAP | 120.6° | 122.1° |
SAX | CBF | CAO | 127.5° | 125.9° |
SAX | CBF | CBE | 107.1° | 108.2° |
CAO | CBF | CBE | 125.4° | 125.9° |
CBF | CAO | CAL | 112.5° | 109.5° |
CBF | CAO | H19 | 108.7° | 109.5° |
CBF | CAO | H20 | 108.7° | 109.5° |
CBF | CBE | CAP | 123.8° | 122.0° |
CAO | CAL | CAA | 111.5° | 109.5° |
CAL | CAO | H19 | 108.7° | 109.5° |
CAL | CAO | H20 | 108.7° | 109.5° |
CAO | CAL | H21 | 109.0° | 109.5° |
CAO | CAL | H22 | 109.0° | 109.4° |
CAA | CAL | H21 | 109.0° | 109.5° |
CAA | CAL | H22 | 109.0° | 109.5° |
CAL | CAA | H23 | 109.5° | 109.4° |
CAL | CAA | H24 | 109.5° | 109.5° |
CAL | CAA | H25 | 109.5° | 109.4° |
CBE | CAP | SAW | 109.3° | 109.5° |
CBE | CAP | H26 | 109.5° | 109.5° |
CBE | CAP | H27 | 109.5° | 109.5° |
CAP | SAW | C2 | 109.1° | 100.0° |
SAW | CAP | H26 | 109.5° | 109.4° |
SAW | CAP | H27 | 109.5° | 109.4° |
SAW | C2 | N3 | 116.0° | 119.2° |
SAW | C2 | N1 | 124.1° | 119.2° |
N3 | C2 | N1 | 119.8° | 121.6° |
C2 | N3 | C4 | 122.4° | 120.9° |
C2 | N1 | C6 | 120.9° | 120.8° |
N3 | C4 | C5 | 119.4° | 119.1° |
N3 | C4 | NAE | 117.8° | 120.5° |
N1 | C6 | NAD | 118.6° | 120.4° |
N1 | C6 | C5 | 121.1° | 119.1° |
NAD | C6 | C5 | 120.3° | 120.4° |
C6 | NAD | H28 | 109.5° | 120.0° |
C6 | NAD | H29 | 109.5° | 120.0° |
C6 | C5 | C4 | 116.4° | 118.4° |
C6 | C5 | H30 | 121.8° | 120.8° |
C5 | C4 | NAE | 122.8° | 120.4° |
C4 | C5 | H30 | 121.8° | 120.8° |
C4 | NAE | H31 | 109.5° | 120.0° |
C4 | NAE | H32 | 109.5° | 120.0° |
H1 | CAC | H2 | 109.5° | 109.4° |
H1 | CAC | H3 | 109.4° | 109.5° |
H2 | CAC | H3 | 109.5° | 109.5° |
H5 | CAM | H6 | 109.5° | 109.4° |
H7 | CAN | H8 | 109.5° | 109.4° |
H10 | CAB | H11 | 109.5° | 109.5° |
H10 | CAB | H12 | 109.5° | 109.5° |
H11 | CAB | H12 | 109.5° | 109.5° |
H19 | CAO | H20 | 109.5° | 109.4° |
H21 | CAL | H22 | 109.5° | 109.5° |
H23 | CAA | H24 | 109.4° | 109.5° |
H23 | CAA | H25 | 109.4° | 109.5° |
H24 | CAA | H25 | 109.5° | 109.5° |
H26 | CAP | H27 | 109.5° | 109.5° |
H28 | NAD | H29 | 109.4° | 120.0° |
H31 | NAE | H32 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAC | SBH | OAF | OAG | 120.5° | 131.5° |
CAC | SBH | OAF | NAT | 120.3° | 111.8° |
CAC | SBH | OAG | NAT | 121.2° | 111.8° |
CAC | SBH | NAT | CAM | 101.1° | 65.0° |
SBH | CAC | H1 | H2 | 120.0° | 119.9° |
SBH | CAC | H1 | H3 | 120.0° | 120.1° |
SBH | CAC | H2 | H3 | 120.0° | 120.0° |
CAC | SBH | NAT | H4 | 19.4° | 115.0° |
OAF | SBH | OAG | NAT | 118.4° | 116.8° |
OAF | SBH | NAT | CAM | 19.7° | 51.1° |
OAF | SBH | CAC | H1 | 180.0° | 51.7° |
OAF | SBH | CAC | H2 | 60.0° | 171.6° |
OAF | SBH | CAC | H3 | 60.0° | 68.4° |
OAF | SBH | NAT | H4 | 140.2° | 129.0° |
OAG | SBH | NAT | CAM | 137.1° | 179.0° |
OAG | SBH | CAC | H1 | 61.5° | 171.6° |
OAG | SBH | CAC | H2 | 178.5° | 51.7° |
OAG | SBH | CAC | H3 | 58.5° | 68.3° |
OAG | SBH | NAT | H4 | 102.4° | 1.1° |
SBH | NAT | CAM | H4 | 120.5° | 179.9° |
SBH | NAT | CAM | CAN | 119.6° | 165.0° |
NAT | SBH | CAC | H1 | 60.1° | 60.0° |
NAT | SBH | CAC | H2 | 59.9° | 60.0° |
NAT | SBH | CAC | H3 | 180.0° | 180.0° |
SBH | NAT | CAM | H5 | 119.8° | 75.0° |
SBH | NAT | CAM | H6 | 1.1° | 45.0° |
NAT | CAM | CAN | H5 | 120.7° | 120.0° |
NAT | CAM | CAN | H6 | 120.7° | 120.0° |
NAT | CAM | CAN | OAV | 3.6° | 65.0° |
NAT | CAM | H5 | H6 | 117.9° | 120.1° |
NAT | CAM | CAN | H7 | 123.8° | 175.0° |
NAT | CAM | CAN | H8 | 116.7° | 55.0° |
CAM | CAN | OAV | H7 | 120.2° | 120.1° |
CAM | CAN | OAV | H8 | 120.3° | 119.9° |
CAM | CAN | OAV | CBD | 119.9° | 180.0° |
CAN | CAM | NAT | H4 | 1.0° | 15.0° |
CAN | CAM | H5 | H6 | 117.9° | 119.9° |
CAM | CAN | H7 | H8 | 119.3° | 120.0° |
CAN | OAV | CBD | CAK | 162.9° | 0.1° |
CAN | OAV | CBD | CBC | 18.2° | 179.7° |
OAV | CAN | CAM | H5 | 117.1° | 55.1° |
OAV | CAN | CAM | H6 | 124.2° | 175.0° |
OAV | CAN | H7 | H8 | 119.2° | 120.0° |
OAV | CBD | CAK | CBC | 178.9° | 179.7° |
OAV | CBD | CAK | CBA | 179.9° | 179.9° |
OAV | CBD | CBC | OAU | 1.3° | 0.1° |
OAV | CBD | CBC | CAI | 179.4° | 180.0° |
CBD | OAV | CAN | H7 | 119.9° | 59.9° |
CBD | OAV | CAN | H8 | 0.4° | 60.1° |
OAV | CBD | CAK | H9 | 0.1° | 0.1° |
CBD | CAK | CBA | H9 | 180.0° | 180.0° |
CAK | CBD | CBC | OAU | 179.9° | 179.8° |
CAK | CBD | CBC | CAI | 0.6° | 0.3° |
CBD | CAK | CBA | CAH | 1.4° | 0.0° |
CBD | CAK | CBA | CBG | 179.0° | 180.0° |
CBC | CBD | CAK | CBA | 1.2° | 0.3° |
CBD | CBC | OAU | CAI | 179.3° | 179.9° |
CBD | CBC | OAU | CAB | 156.8° | 180.0° |
CBD | CBC | CAI | CAH | 0.2° | 0.0° |
CBC | CBD | CAK | H9 | 178.8° | 179.8° |
CBD | CBC | CAI | H13 | 179.8° | 180.0° |
CAK | CBA | CAH | CAI | 1.0° | 0.3° |
CAK | CBA | CAH | CBG | 177.5° | 179.9° |
CAK | CBA | CBG | NAS | 5.3° | 0.1° |
CAK | CBA | CBG | SAX | 177.2° | 179.7° |
CAK | CBA | CAH | H14 | 179.0° | 180.0° |
OAU | CBC | CAI | CAH | 179.6° | 180.0° |
CBC | OAU | CAB | H10 | 180.0° | 60.0° |
CBC | OAU | CAB | H11 | 60.0° | 60.0° |
CBC | OAU | CAB | H12 | 60.0° | 180.0° |
OAU | CBC | CAI | H13 | 0.4° | 0.1° |
CAI | CBC | OAU | CAB | 23.9° | 0.1° |
CBC | CAI | CAH | H13 | 180.0° | 179.9° |
CBC | CAI | CAH | CBA | 0.5° | 0.3° |
CBC | CAI | CAH | H14 | 179.5° | 179.9° |
OAU | CAB | H10 | H11 | 120.0° | 120.0° |
OAU | CAB | H10 | H12 | 120.0° | 120.0° |
OAU | CAB | H11 | H12 | 120.0° | 120.0° |
CAI | CAH | CBA | H14 | 180.0° | 179.7° |
CAI | CAH | CBA | CBG | 178.5° | 179.8° |
CAH | CBA | CBG | NAS | 172.2° | 180.0° |
CAH | CBA | CBG | SAX | 5.3° | 0.4° |
CAH | CBA | CAK | H9 | 178.6° | 179.9° |
CBA | CAH | CAI | H13 | 179.5° | 179.7° |
CBA | CBG | NAS | SAX | 178.0° | 179.7° |
CBA | CBG | NAS | CBE | 178.0° | 179.9° |
CBA | CBG | SAX | CBF | 177.9° | 179.9° |
CBG | CBA | CAK | H9 | 1.0° | 0.0° |
CBG | CBA | CAH | H14 | 1.5° | 0.1° |
NAS | CBG | SAX | CBF | 0.2° | 0.3° |
CBG | NAS | CBE | CBF | 0.4° | 0.1° |
CBG | NAS | CBE | CAP | 179.0° | 179.9° |
SAX | CBG | NAS | CBE | 0.1° | 0.3° |
CBG | SAX | CBF | CAO | 179.1° | 180.0° |
CBG | SAX | CBF | CBE | 0.3° | 0.2° |
NAS | CBE | CBF | SAX | 0.4° | 0.1° |
NAS | CBE | CBF | CAO | 179.0° | 179.9° |
NAS | CBE | CBF | CAP | 178.6° | 179.9° |
NAS | CBE | CAP | SAW | 84.5° | 90.1° |
NAS | CBE | CAP | H26 | 155.5° | 150.0° |
NAS | CBE | CAP | H27 | 35.5° | 29.9° |
SAX | CBF | CAO | CBE | 179.4° | 179.8° |
SAX | CBF | CAO | CAL | 65.4° | 90.0° |
SAX | CBF | CBE | CAP | 179.1° | 179.8° |
SAX | CBF | CAO | H19 | 174.1° | 30.0° |
SAX | CBF | CAO | H20 | 55.1° | 149.9° |
CBF | CAO | CAL | H19 | 120.4° | 120.0° |
CBF | CAO | CAL | H20 | 120.5° | 120.0° |
CBF | CAO | CAL | CAA | 83.9° | 180.0° |
CAO | CBF | CBE | CAP | 0.4° | 0.0° |
CBF | CAO | H19 | H20 | 118.6° | 120.0° |
CBF | CAO | CAL | H21 | 155.8° | 60.0° |
CBF | CAO | CAL | H22 | 36.5° | 60.0° |
CBE | CBF | CAO | CAL | 115.2° | 89.7° |
CBF | CBE | CAP | SAW | 94.0° | 89.9° |
CBE | CBF | CAO | H19 | 5.2° | 150.2° |
CBE | CBF | CAO | H20 | 124.3° | 30.3° |
CBF | CBE | CAP | H26 | 25.9° | 30.1° |
CBF | CBE | CAP | H27 | 146.0° | 150.1° |
CAO | CAL | CAA | H21 | 120.3° | 120.0° |
CAO | CAL | CAA | H22 | 120.3° | 120.0° |
CAL | CAO | H19 | H20 | 118.6° | 120.0° |
CAO | CAL | H21 | H22 | 119.1° | 120.0° |
CAO | CAL | CAA | H23 | 180.0° | 60.0° |
CAO | CAL | CAA | H24 | 60.0° | 60.0° |
CAO | CAL | CAA | H25 | 60.0° | 180.0° |
CAA | CAL | CAO | H19 | 36.6° | 60.0° |
CAA | CAL | CAO | H20 | 155.7° | 60.0° |
CAA | CAL | H21 | H22 | 119.1° | 120.0° |
CAL | CAA | H23 | H24 | 120.0° | 120.0° |
CAL | CAA | H23 | H25 | 120.0° | 119.9° |
CAL | CAA | H24 | H25 | 120.0° | 119.9° |
CBE | CAP | SAW | H26 | 120.0° | 120.0° |
CBE | CAP | SAW | H27 | 120.0° | 120.0° |
CBE | CAP | SAW | C2 | 132.1° | 180.0° |
CBE | CAP | H26 | H27 | 120.1° | 120.1° |
CAP | SAW | C2 | N3 | 172.9° | 180.0° |
CAP | SAW | C2 | N1 | 9.7° | 0.3° |
SAW | CAP | H26 | H27 | 120.1° | 119.9° |
SAW | C2 | N3 | N1 | 177.5° | 179.7° |
SAW | C2 | N3 | C4 | 179.1° | 180.0° |
SAW | C2 | N1 | C6 | 179.9° | 180.0° |
C2 | SAW | CAP | H26 | 12.1° | 60.0° |
C2 | SAW | CAP | H27 | 107.9° | 60.0° |
N3 | C2 | N1 | C6 | 2.6° | 0.3° |
C2 | N3 | C4 | C5 | 0.0° | 0.0° |
C2 | N3 | C4 | NAE | 177.8° | 180.0° |
N1 | C2 | N3 | C4 | 1.6° | 0.3° |
C2 | N1 | C6 | NAD | 179.1° | 180.0° |
C2 | N1 | C6 | C5 | 2.1° | 0.0° |
N3 | C4 | C5 | C6 | 0.5° | 0.2° |
N3 | C4 | C5 | NAE | 177.8° | 180.0° |
N3 | C4 | C5 | H30 | 179.5° | 180.0° |
N3 | C4 | NAE | H31 | 0.0° | 0.0° |
N3 | C4 | NAE | H32 | 120.0° | 179.9° |
N1 | C6 | NAD | C5 | 178.8° | 180.0° |
N1 | C6 | C5 | C4 | 0.5° | 0.2° |
N1 | C6 | NAD | H28 | 0.0° | 0.0° |
N1 | C6 | NAD | H29 | 120.0° | 180.0° |
N1 | C6 | C5 | H30 | 179.5° | 180.0° |
NAD | C6 | C5 | C4 | 179.3° | 179.8° |
C6 | NAD | H28 | H29 | 120.0° | 179.9° |
NAD | C6 | C5 | H30 | 0.8° | 0.0° |
C6 | C5 | C4 | H30 | 180.0° | 179.8° |
C6 | C5 | C4 | NAE | 178.3° | 179.8° |
C5 | C6 | NAD | H28 | 178.8° | 180.0° |
C5 | C6 | NAD | H29 | 61.2° | 0.1° |
C5 | C4 | NAE | H31 | 177.8° | 179.9° |
C5 | C4 | NAE | H32 | 62.2° | 0.0° |
NAE | C4 | C5 | H30 | 1.7° | 0.0° |
C4 | NAE | H31 | H32 | 120.0° | 179.9° |
H1 | CAC | H2 | H3 | 120.0° | 120.0° |
H4 | NAT | CAM | H5 | 119.7° | 104.9° |
H4 | NAT | CAM | H6 | 121.7° | 135.0° |
H5 | CAM | CAN | H7 | 3.1° | 65.0° |
H5 | CAM | CAN | H8 | 122.7° | 175.0° |
H6 | CAM | CAN | H7 | 115.5° | 54.9° |
H6 | CAM | CAN | H8 | 4.0° | 65.1° |
H10 | CAB | H11 | H12 | 120.0° | 120.0° |
H13 | CAI | CAH | H14 | 0.5° | 0.0° |
H19 | CAO | CAL | H21 | 83.7° | 180.0° |
H19 | CAO | CAL | H22 | 156.9° | 60.0° |
H20 | CAO | CAL | H21 | 35.4° | 60.0° |
H20 | CAO | CAL | H22 | 84.0° | 180.0° |
H21 | CAL | CAA | H23 | 59.7° | 180.0° |
H21 | CAL | CAA | H24 | 179.7° | 60.0° |
H21 | CAL | CAA | H25 | 60.3° | 60.0° |
H22 | CAL | CAA | H23 | 59.7° | 60.0° |
H22 | CAL | CAA | H24 | 60.3° | 180.0° |
H22 | CAL | CAA | H25 | 179.7° | 60.0° |
H23 | CAA | H24 | H25 | 120.0° | 120.1° |