1W3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAF | CAT | sing | 1.36Å | 1.33Å | |
CAA | CAO | sing | 1.51Å | 1.45Å | |
CAT | CAO | doub | 1.39Å | 1.41Å | Aromatic |
CAT | CAP | sing | 1.39Å | 1.41Å | Aromatic |
CAB | CAP | sing | 1.51Å | 1.42Å | |
CAO | CAK | sing | 1.38Å | 1.41Å | Aromatic |
CAP | CAL | doub | 1.38Å | 1.38Å | Aromatic |
CAK | CAS | doub | 1.40Å | 1.41Å | Aromatic |
CAL | CAS | sing | 1.40Å | 1.38Å | Aromatic |
CAS | CAG | sing | 1.47Å | 1.41Å | |
CAG | CAH | doub | 1.35Å | 1.55Å | |
CAH | CAU | sing | 1.47Å | 1.38Å | |
CAC | CAR | sing | 1.51Å | 1.39Å | |
CAU | CAR | doub | 1.39Å | 1.38Å | |
CAU | CAV | sing | 1.47Å | 1.38Å | |
OAD | CAV | doub | 1.22Å | 1.23Å | |
CAR | CAX | sing | 1.42Å | 1.37Å | |
CAV | OAN | sing | 1.35Å | 1.37Å | |
CAX | CAJ | doub | 1.40Å | 1.38Å | Aromatic |
CAX | CAW | sing | 1.41Å | 1.38Å | Aromatic |
OAN | CAW | sing | 1.35Å | 1.36Å | |
CAJ | CAI | sing | 1.36Å | 1.39Å | Aromatic |
CAW | CAM | doub | 1.39Å | 1.39Å | Aromatic |
CAI | CAQ | doub | 1.39Å | 1.39Å | Aromatic |
CAM | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
CAQ | OAE | sing | 1.36Å | 1.37Å | |
CAC | H1 | sing | 1.09Å | 1.10Å | |
CAC | H2 | sing | 1.09Å | 1.10Å | |
CAC | H3 | sing | 1.09Å | 1.10Å | |
CAJ | H4 | sing | 1.08Å | 1.08Å | |
CAI | H5 | sing | 1.08Å | 1.08Å | |
OAE | H6 | sing | 0.97Å | 0.95Å | |
CAM | H7 | sing | 1.08Å | 1.08Å | |
CAH | H8 | sing | 1.08Å | 1.08Å | |
CAG | H9 | sing | 1.08Å | 1.08Å | |
CAK | H10 | sing | 1.08Å | 1.08Å | |
CAA | H11 | sing | 1.09Å | 1.10Å | |
CAA | H12 | sing | 1.09Å | 1.10Å | |
CAA | H13 | sing | 1.09Å | 1.10Å | |
OAF | H14 | sing | 0.97Å | 0.95Å | |
CAB | H15 | sing | 1.09Å | 1.10Å | |
CAB | H16 | sing | 1.09Å | 1.10Å | |
CAB | H17 | sing | 1.09Å | 1.10Å | |
CAL | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAF | CAT | CAO | 118.3° | 119.9° |
OAF | CAT | CAP | 119.4° | 119.9° |
CAT | OAF | H14 | 109.5° | 114.0° |
CAA | CAO | CAT | 122.9° | 119.9° |
CAA | CAO | CAK | 120.6° | 120.0° |
CAO | CAA | H11 | 109.5° | 109.5° |
CAO | CAA | H12 | 109.4° | 109.5° |
CAO | CAA | H13 | 109.5° | 109.5° |
CAO | CAT | CAP | 122.3° | 120.2° |
CAT | CAO | CAK | 116.5° | 120.1° |
CAT | CAP | CAB | 121.3° | 120.0° |
CAT | CAP | CAL | 118.4° | 120.1° |
CAB | CAP | CAL | 120.3° | 119.9° |
CAP | CAB | H15 | 109.5° | 109.5° |
CAP | CAB | H16 | 109.5° | 109.5° |
CAP | CAB | H17 | 109.5° | 109.5° |
CAO | CAK | CAS | 122.3° | 119.9° |
CAO | CAK | H10 | 118.8° | 120.0° |
CAP | CAL | CAS | 122.0° | 119.9° |
CAP | CAL | H18 | 119.0° | 120.1° |
CAK | CAS | CAL | 118.4° | 119.7° |
CAK | CAS | CAG | 120.5° | 120.1° |
CAS | CAK | H10 | 118.9° | 120.0° |
CAL | CAS | CAG | 121.0° | 120.1° |
CAS | CAL | H18 | 119.0° | 120.0° |
CAS | CAG | CAH | 121.7° | 120.0° |
CAS | CAG | H9 | 119.2° | 120.0° |
CAG | CAH | CAU | 121.4° | 119.9° |
CAG | CAH | H8 | 119.3° | 120.0° |
CAH | CAG | H9 | 119.2° | 120.0° |
CAH | CAU | CAR | 120.0° | 121.3° |
CAH | CAU | CAV | 117.0° | 121.4° |
CAU | CAH | H8 | 119.3° | 120.0° |
CAC | CAR | CAU | 123.0° | 121.1° |
CAC | CAR | CAX | 118.9° | 121.0° |
CAR | CAC | H1 | 109.5° | 109.5° |
CAR | CAC | H2 | 109.5° | 109.4° |
CAR | CAC | H3 | 109.5° | 109.5° |
CAR | CAU | CAV | 122.9° | 117.2° |
CAU | CAR | CAX | 118.0° | 118.0° |
CAU | CAV | OAD | 121.9° | 120.9° |
CAU | CAV | OAN | 116.7° | 118.0° |
OAD | CAV | OAN | 121.3° | 121.0° |
CAR | CAX | CAJ | 118.6° | 120.4° |
CAR | CAX | CAW | 120.2° | 119.8° |
CAV | OAN | CAW | 122.3° | 116.3° |
CAJ | CAX | CAW | 121.2° | 119.8° |
CAX | CAJ | CAI | 119.6° | 119.9° |
CAX | CAJ | H4 | 120.2° | 120.1° |
CAX | CAW | OAN | 119.7° | 120.3° |
CAX | CAW | CAM | 119.4° | 119.5° |
OAN | CAW | CAM | 120.8° | 120.2° |
CAJ | CAI | CAQ | 119.8° | 120.5° |
CAI | CAJ | H4 | 120.2° | 120.1° |
CAJ | CAI | H5 | 120.1° | 119.8° |
CAW | CAM | CAQ | 119.9° | 119.8° |
CAW | CAM | H7 | 120.0° | 120.1° |
CAI | CAQ | CAM | 120.0° | 120.5° |
CAI | CAQ | OAE | 120.5° | 119.8° |
CAQ | CAI | H5 | 120.1° | 119.8° |
CAM | CAQ | OAE | 119.5° | 119.8° |
CAQ | CAM | H7 | 120.0° | 120.1° |
CAQ | OAE | H6 | 109.5° | 114.0° |
H1 | CAC | H2 | 109.4° | 109.5° |
H1 | CAC | H3 | 109.5° | 109.5° |
H2 | CAC | H3 | 109.5° | 109.5° |
H11 | CAA | H12 | 109.5° | 109.4° |
H11 | CAA | H13 | 109.5° | 109.5° |
H12 | CAA | H13 | 109.5° | 109.4° |
H15 | CAB | H16 | 109.4° | 109.5° |
H15 | CAB | H17 | 109.5° | 109.4° |
H16 | CAB | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAF | CAT | CAO | CAA | 1.1° | 0.0° |
OAF | CAT | CAO | CAP | 178.7° | 180.0° |
OAF | CAT | CAP | CAB | 0.2° | 0.1° |
OAF | CAT | CAO | CAK | 179.8° | 180.0° |
OAF | CAT | CAP | CAL | 179.5° | 179.7° |
CAA | CAO | CAT | CAK | 178.7° | 180.0° |
CAA | CAO | CAT | CAP | 179.8° | 180.0° |
CAA | CAO | CAK | CAS | 178.3° | 180.0° |
CAA | CAO | CAK | H10 | 1.6° | 0.0° |
CAO | CAA | H11 | H12 | 120.0° | 120.0° |
CAO | CAA | H11 | H13 | 120.0° | 120.0° |
CAO | CAA | H12 | H13 | 120.0° | 120.0° |
CAO | CAT | CAP | CAB | 178.9° | 179.9° |
CAO | CAT | CAP | CAL | 1.8° | 0.3° |
CAT | CAO | CAK | CAS | 0.4° | 0.0° |
CAT | CAO | CAK | H10 | 179.6° | 180.0° |
CAT | CAO | CAA | H11 | 90.7° | 89.9° |
CAT | CAO | CAA | H12 | 149.3° | 30.0° |
CAT | CAO | CAA | H13 | 29.3° | 150.0° |
CAO | CAT | OAF | H14 | 180.0° | 90.0° |
CAT | CAP | CAB | CAL | 179.3° | 179.7° |
CAP | CAT | CAO | CAK | 1.5° | 0.0° |
CAT | CAP | CAL | CAS | 0.2° | 0.6° |
CAP | CAT | OAF | H14 | 1.3° | 90.0° |
CAT | CAP | CAB | H15 | 89.7° | 90.0° |
CAT | CAP | CAB | H16 | 150.3° | 150.0° |
CAT | CAP | CAB | H17 | 30.3° | 30.0° |
CAT | CAP | CAL | H18 | 179.9° | 180.0° |
CAB | CAP | CAL | CAS | 179.5° | 179.8° |
CAP | CAB | H15 | H16 | 120.0° | 120.0° |
CAP | CAB | H15 | H17 | 120.0° | 120.0° |
CAP | CAB | H16 | H17 | 120.0° | 120.0° |
CAB | CAP | CAL | H18 | 0.5° | 0.4° |
CAO | CAK | CAS | H10 | 180.0° | 180.0° |
CAO | CAK | CAS | CAL | 1.9° | 0.3° |
CAO | CAK | CAS | CAG | 179.6° | 180.0° |
CAK | CAO | CAA | H11 | 90.6° | 90.0° |
CAK | CAO | CAA | H12 | 29.4° | 150.0° |
CAK | CAO | CAA | H13 | 149.3° | 30.0° |
CAP | CAL | CAS | CAK | 1.6° | 0.6° |
CAP | CAL | CAS | H18 | 180.0° | 179.4° |
CAP | CAL | CAS | CAG | 179.9° | 179.7° |
CAL | CAP | CAB | H15 | 89.7° | 89.7° |
CAL | CAP | CAB | H16 | 30.3° | 30.3° |
CAL | CAP | CAB | H17 | 150.4° | 150.3° |
CAK | CAS | CAL | CAG | 178.4° | 179.7° |
CAK | CAS | CAG | CAH | 142.0° | 180.0° |
CAK | CAS | CAG | H9 | 38.0° | 0.0° |
CAK | CAS | CAL | H18 | 178.3° | 180.0° |
CAL | CAS | CAG | CAH | 39.6° | 0.3° |
CAL | CAS | CAG | H9 | 140.4° | 179.7° |
CAL | CAS | CAK | H10 | 178.1° | 179.7° |
CAS | CAG | CAH | H9 | 180.0° | 179.9° |
CAS | CAG | CAH | CAU | 178.9° | 180.0° |
CAS | CAG | CAH | H8 | 1.1° | 0.1° |
CAG | CAS | CAK | H10 | 0.4° | 0.0° |
CAG | CAS | CAL | H18 | 0.1° | 0.3° |
CAG | CAH | CAU | H8 | 180.0° | 179.9° |
CAG | CAH | CAU | CAR | 0.5° | 180.0° |
CAG | CAH | CAU | CAV | 177.7° | 0.3° |
CAH | CAU | CAR | CAC | 1.8° | 1.4° |
CAH | CAU | CAR | CAV | 178.0° | 179.7° |
CAH | CAU | CAV | OAD | 1.2° | 26.2° |
CAH | CAU | CAR | CAX | 177.9° | 178.9° |
CAH | CAU | CAV | OAN | 177.6° | 154.0° |
CAU | CAH | CAG | H9 | 1.1° | 0.1° |
CAC | CAR | CAU | CAX | 176.1° | 179.7° |
CAC | CAR | CAU | CAV | 179.9° | 178.9° |
CAC | CAR | CAX | CAJ | 2.0° | 9.1° |
CAC | CAR | CAX | CAW | 178.0° | 170.2° |
CAR | CAC | H1 | H2 | 120.0° | 119.9° |
CAR | CAC | H1 | H3 | 120.0° | 120.0° |
CAR | CAC | H2 | H3 | 120.0° | 120.0° |
CAR | CAU | CAV | OAD | 179.3° | 154.1° |
CAR | CAU | CAV | OAN | 4.3° | 25.7° |
CAU | CAR | CAX | CAJ | 178.3° | 170.6° |
CAU | CAR | CAX | CAW | 1.7° | 10.0° |
CAU | CAR | CAC | H1 | 180.0° | 90.3° |
CAU | CAR | CAC | H2 | 60.0° | 29.7° |
CAU | CAR | CAC | H3 | 60.0° | 149.7° |
CAR | CAU | CAH | H8 | 179.5° | 0.1° |
CAU | CAV | OAD | OAN | 176.2° | 179.7° |
CAV | CAU | CAR | CAX | 4.0° | 0.8° |
CAU | CAV | OAN | CAW | 2.4° | 39.1° |
CAV | CAU | CAH | H8 | 2.3° | 179.8° |
OAD | CAV | OAN | CAW | 178.8° | 140.6° |
CAR | CAX | CAJ | CAW | 180.0° | 179.3° |
CAR | CAX | CAW | OAN | 0.0° | 3.2° |
CAR | CAX | CAJ | CAI | 179.9° | 178.3° |
CAR | CAX | CAW | CAM | 179.9° | 177.9° |
CAX | CAR | CAC | H1 | 3.9° | 90.0° |
CAX | CAR | CAC | H2 | 123.9° | 150.0° |
CAX | CAR | CAC | H3 | 116.1° | 30.0° |
CAR | CAX | CAJ | H4 | 0.1° | 1.7° |
CAV | OAN | CAW | CAX | 0.3° | 28.1° |
CAV | OAN | CAW | CAM | 179.8° | 153.1° |
CAJ | CAX | CAW | OAN | 180.0° | 176.1° |
CAX | CAJ | CAI | H4 | 180.0° | 179.9° |
CAJ | CAX | CAW | CAM | 0.1° | 2.7° |
CAX | CAJ | CAI | CAQ | 0.0° | 0.6° |
CAX | CAJ | CAI | H5 | 180.0° | 179.4° |
CAX | CAW | OAN | CAM | 179.9° | 178.8° |
CAW | CAX | CAJ | CAI | 0.1° | 2.3° |
CAX | CAW | CAM | CAQ | 0.1° | 1.4° |
CAW | CAX | CAJ | H4 | 179.9° | 177.6° |
CAX | CAW | CAM | H7 | 179.9° | 178.6° |
OAN | CAW | CAM | CAQ | 180.0° | 177.4° |
OAN | CAW | CAM | H7 | 0.0° | 2.5° |
CAJ | CAI | CAQ | H5 | 180.0° | 180.0° |
CAJ | CAI | CAQ | CAM | 0.1° | 0.7° |
CAJ | CAI | CAQ | OAE | 180.0° | 179.2° |
CAW | CAM | CAQ | CAI | NaN° | 0.3° |
CAW | CAM | CAQ | H7 | 180.0° | 179.9° |
CAW | CAM | CAQ | OAE | 179.9° | 179.7° |
CAI | CAQ | CAM | OAE | 179.9° | 179.9° |
CAQ | CAI | CAJ | H4 | 180.0° | 179.3° |
CAI | CAQ | OAE | H6 | 180.0° | 90.0° |
CAI | CAQ | CAM | H7 | 180.0° | 179.7° |
CAM | CAQ | CAI | H5 | 180.0° | 179.3° |
CAM | CAQ | OAE | H6 | 0.1° | 89.9° |
OAE | CAQ | CAI | H5 | 0.1° | 0.8° |
OAE | CAQ | CAM | H7 | 0.1° | 0.4° |
H1 | CAC | H2 | H3 | 120.0° | 120.0° |
H4 | CAJ | CAI | H5 | 0.0° | 0.7° |
H8 | CAH | CAG | H9 | 178.9° | NaN° |
H11 | CAA | H12 | H13 | 120.0° | 120.0° |
H15 | CAB | H16 | H17 | 120.0° | 120.0° |