0BR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAQ | CAT | doub | 1.39Å | 1.39Å | Aromatic |
CAQ | CAN | sing | 1.37Å | 1.39Å | Aromatic |
CAT | NAD | sing | 1.31Å | 1.32Å | Aromatic |
OAA | CAL | sing | 1.43Å | 1.43Å | |
CAL | CAN | sing | 1.51Å | 1.53Å | |
CAL | CAF | sing | 1.53Å | 1.53Å | |
CAN | CAP | doub | 1.41Å | 1.39Å | Aromatic |
NAD | CAR | doub | 1.34Å | 1.34Å | Aromatic |
CAP | CAR | sing | 1.42Å | 1.39Å | Aromatic |
CAP | CAS | sing | 1.40Å | 1.39Å | Aromatic |
CAR | CAU | sing | 1.41Å | 1.39Å | Aromatic |
CAS | CAV | doub | 1.37Å | 1.39Å | Aromatic |
CAU | CAW | doub | 1.36Å | 1.39Å | Aromatic |
CAV | CAW | sing | 1.40Å | 1.39Å | Aromatic |
CAV | OAB | sing | 1.36Å | 1.36Å | |
OAB | CAX | sing | 1.43Å | 1.43Å | |
CAF | NAC | sing | 1.47Å | 1.47Å | |
CAF | CAG | sing | 1.53Å | 1.53Å | |
NAC | CAJ | sing | 1.47Å | 1.47Å | |
NAC | CAK | sing | 1.47Å | 1.47Å | |
CAJ | CAH | sing | 1.53Å | 1.53Å | |
CAG | CAE | sing | 1.53Å | 1.52Å | |
CAK | CAI | sing | 1.53Å | 1.53Å | |
CAH | CAE | sing | 1.53Å | 1.52Å | |
CAH | CAM | sing | 1.53Å | 1.53Å | |
CAE | CAI | sing | 1.53Å | 1.52Å | |
CAM | CAO | sing | 1.53Å | 1.39Å | |
CAX | H1 | sing | 1.09Å | 1.10Å | |
CAX | H2 | sing | 1.09Å | 1.10Å | |
CAX | H3 | sing | 1.09Å | 1.10Å | |
CAS | H4 | sing | 1.08Å | 1.08Å | |
CAW | H5 | sing | 1.08Å | 1.08Å | |
CAU | H6 | sing | 1.08Å | 1.08Å | |
CAT | H7 | sing | 1.08Å | 1.08Å | |
CAQ | H8 | sing | 1.08Å | 1.08Å | |
CAL | H9 | sing | 1.09Å | 1.10Å | |
OAA | H10 | sing | 0.97Å | 0.95Å | |
CAF | H11 | sing | 1.09Å | 1.10Å | |
CAG | H12 | sing | 1.09Å | 1.10Å | |
CAG | H13 | sing | 1.09Å | 1.10Å | |
CAE | H14 | sing | 1.09Å | 1.10Å | |
CAI | H15 | sing | 1.09Å | 1.10Å | |
CAI | H16 | sing | 1.09Å | 1.10Å | |
CAK | H17 | sing | 1.09Å | 1.10Å | |
CAK | H18 | sing | 1.09Å | 1.10Å | |
CAJ | H20 | sing | 1.09Å | 1.10Å | |
CAJ | H21 | sing | 1.09Å | 1.10Å | |
CAH | H22 | sing | 1.09Å | 1.10Å | |
CAM | H23 | sing | 1.09Å | 1.10Å | |
CAM | H24 | sing | 1.09Å | 1.10Å | |
CAO | H25 | sing | 1.09Å | 1.10Å | |
CAO | H26 | sing | 1.09Å | 1.10Å | |
CAO | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAT | CAQ | CAN | 119.2° | 120.0° |
CAQ | CAT | NAD | 120.8° | 121.7° |
CAQ | CAT | H7 | 119.6° | 119.1° |
CAT | CAQ | H8 | 120.4° | 120.1° |
CAQ | CAN | CAL | 120.6° | 121.0° |
CAQ | CAN | CAP | 118.8° | 118.1° |
CAN | CAQ | H8 | 120.4° | 120.0° |
CAT | NAD | CAR | 121.4° | 121.3° |
NAD | CAT | H7 | 119.6° | 119.1° |
OAA | CAL | CAN | 109.5° | 109.4° |
OAA | CAL | CAF | 109.5° | 109.4° |
OAA | CAL | H9 | 110.4° | 109.5° |
CAL | OAA | H10 | 109.5° | 114.1° |
CAN | CAL | CAF | 109.5° | 109.4° |
CAL | CAN | CAP | 120.6° | 120.9° |
CAN | CAL | H9 | 109.0° | 109.5° |
CAL | CAF | NAC | 109.5° | 109.5° |
CAL | CAF | CAG | 111.0° | 109.5° |
CAF | CAL | H9 | 109.0° | 109.5° |
CAL | CAF | H11 | 108.5° | 109.5° |
CAN | CAP | CAR | 119.3° | 119.0° |
CAN | CAP | CAS | 120.4° | 121.3° |
NAD | CAR | CAP | 120.3° | 119.8° |
NAD | CAR | CAU | 119.9° | 121.0° |
CAR | CAP | CAS | 120.2° | 119.7° |
CAP | CAR | CAU | 119.8° | 119.2° |
CAP | CAS | CAV | 119.9° | 119.6° |
CAP | CAS | H4 | 120.1° | 120.2° |
CAR | CAU | CAW | 120.0° | 119.8° |
CAR | CAU | H6 | 120.0° | 120.1° |
CAS | CAV | CAW | 120.0° | 120.7° |
CAS | CAV | OAB | 120.0° | 119.7° |
CAV | CAS | H4 | 120.1° | 120.2° |
CAU | CAW | CAV | 120.1° | 121.0° |
CAU | CAW | H5 | 120.0° | 119.5° |
CAW | CAU | H6 | 120.0° | 120.0° |
CAW | CAV | OAB | 120.0° | 119.6° |
CAV | CAW | H5 | 120.0° | 119.5° |
CAV | OAB | CAX | 109.5° | 117.0° |
OAB | CAX | H1 | 109.5° | 109.4° |
OAB | CAX | H2 | 109.5° | 109.5° |
OAB | CAX | H3 | 109.5° | 109.5° |
NAC | CAF | CAG | 110.0° | 109.4° |
CAF | NAC | CAJ | 110.5° | 111.1° |
CAF | NAC | CAK | 110.5° | 111.1° |
NAC | CAF | H11 | 109.2° | 109.5° |
CAF | CAG | CAE | 108.3° | 108.8° |
CAG | CAF | H11 | 108.5° | 109.5° |
CAF | CAG | H12 | 109.8° | 109.6° |
CAF | CAG | H13 | 109.8° | 109.6° |
CAJ | NAC | CAK | 110.5° | 111.0° |
NAC | CAJ | CAH | 109.3° | 109.3° |
NAC | CAJ | H20 | 109.5° | 109.5° |
NAC | CAJ | H21 | 109.5° | 109.5° |
NAC | CAK | CAI | 109.3° | 109.3° |
NAC | CAK | H17 | 109.5° | 109.5° |
NAC | CAK | H18 | 109.5° | 109.5° |
CAJ | CAH | CAE | 109.2° | 108.9° |
CAJ | CAH | CAM | 109.7° | 109.6° |
CAH | CAJ | H20 | 109.5° | 109.5° |
CAH | CAJ | H21 | 109.5° | 109.5° |
CAJ | CAH | H22 | 109.4° | 109.6° |
CAG | CAE | CAH | 109.4° | 108.6° |
CAG | CAE | CAI | 107.9° | 108.6° |
CAE | CAG | H12 | 109.8° | 109.5° |
CAE | CAG | H13 | 109.8° | 109.6° |
CAG | CAE | H14 | 110.0° | 110.1° |
CAK | CAI | CAE | 109.1° | 108.8° |
CAK | CAI | H15 | 109.6° | 109.5° |
CAK | CAI | H16 | 109.6° | 109.7° |
CAI | CAK | H17 | 109.5° | 109.5° |
CAI | CAK | H18 | 109.5° | 109.5° |
CAE | CAH | CAM | 109.7° | 109.6° |
CAH | CAE | CAI | 109.4° | 108.6° |
CAH | CAE | H14 | 110.0° | 110.8° |
CAE | CAH | H22 | 109.5° | 109.6° |
CAH | CAM | CAO | 120.0° | 109.5° |
CAM | CAH | H22 | 109.4° | 109.7° |
CAH | CAM | H23 | 106.8° | 109.4° |
CAH | CAM | H24 | 106.8° | 109.5° |
CAI | CAE | H14 | 110.0° | 110.1° |
CAE | CAI | H15 | 109.6° | 109.6° |
CAE | CAI | H16 | 109.6° | 109.6° |
CAO | CAM | H23 | 106.8° | 109.5° |
CAO | CAM | H24 | 106.8° | 109.5° |
CAM | CAO | H25 | 109.5° | 109.5° |
CAM | CAO | H26 | 109.5° | 109.4° |
CAM | CAO | H27 | 109.5° | 109.5° |
H1 | CAX | H2 | 109.5° | 109.4° |
H1 | CAX | H3 | 109.5° | 109.5° |
H2 | CAX | H3 | 109.5° | 109.5° |
H12 | CAG | H13 | 109.4° | 109.7° |
H15 | CAI | H16 | 109.5° | 109.6° |
H17 | CAK | H18 | 109.4° | 109.6° |
H20 | CAJ | H21 | 109.5° | 109.6° |
H23 | CAM | H24 | 109.5° | 109.5° |
H25 | CAO | H26 | 109.5° | 109.5° |
H25 | CAO | H27 | 109.4° | 109.5° |
H26 | CAO | H27 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAT | CAQ | CAN | H8 | 180.0° | 180.0° |
CAQ | CAT | NAD | H7 | 180.0° | 180.0° |
CAT | CAQ | CAN | CAL | 179.9° | 179.9° |
CAT | CAQ | CAN | CAP | 0.0° | 0.0° |
CAQ | CAT | NAD | CAR | 0.0° | 0.0° |
CAN | CAQ | CAT | NAD | 0.0° | 0.0° |
CAQ | CAN | CAL | OAA | 7.3° | 25.0° |
CAQ | CAN | CAL | CAP | 180.0° | 179.9° |
CAQ | CAN | CAL | CAF | 127.4° | 94.9° |
CAQ | CAN | CAP | CAR | 0.0° | 0.0° |
CAQ | CAN | CAP | CAS | 180.0° | 180.0° |
CAN | CAQ | CAT | H7 | 179.9° | 180.0° |
CAQ | CAN | CAL | H9 | 113.5° | 145.1° |
CAT | NAD | CAR | CAP | 0.0° | 0.0° |
CAT | NAD | CAR | CAU | 180.0° | 179.7° |
NAD | CAT | CAQ | H8 | 179.9° | 180.0° |
OAA | CAL | CAN | CAF | 120.1° | 119.9° |
OAA | CAL | CAN | H9 | 120.8° | 120.1° |
OAA | CAL | CAF | H9 | 120.8° | 120.0° |
OAA | CAL | CAN | CAP | 172.7° | 154.9° |
OAA | CAL | CAF | NAC | 22.5° | 68.2° |
OAA | CAL | CAF | CAG | 99.1° | 51.6° |
OAA | CAL | CAF | H11 | 141.7° | 171.7° |
CAN | CAL | CAF | H9 | 119.1° | 120.0° |
CAL | CAN | CAP | CAR | 180.0° | 179.9° |
CAL | CAN | CAP | CAS | 0.0° | 0.1° |
CAN | CAL | CAF | NAC | 142.7° | 171.8° |
CAN | CAL | CAF | CAG | 21.0° | 68.3° |
CAL | CAN | CAQ | H8 | 0.1° | 0.1° |
CAN | CAL | OAA | H10 | 180.0° | 60.0° |
CAN | CAL | CAF | H11 | 98.2° | 51.8° |
CAF | CAL | CAN | CAP | 52.6° | 85.2° |
CAL | CAF | NAC | CAG | 122.2° | 120.0° |
CAL | CAF | NAC | H11 | 118.7° | 120.0° |
CAL | CAF | CAG | H11 | 119.1° | 120.0° |
CAL | CAF | NAC | CAJ | 60.5° | 57.9° |
CAL | CAF | NAC | CAK | 176.9° | 178.0° |
CAL | CAF | CAG | CAE | 120.6° | 120.0° |
CAF | CAL | OAA | H10 | 59.9° | 60.0° |
CAL | CAF | CAG | H12 | 0.8° | 0.2° |
CAL | CAF | CAG | H13 | 119.5° | 120.2° |
CAN | CAP | CAR | NAD | 0.0° | 0.0° |
CAN | CAP | CAR | CAS | 180.0° | 180.0° |
CAN | CAP | CAR | CAU | 180.0° | 179.7° |
CAN | CAP | CAS | CAV | 180.0° | 180.0° |
CAN | CAP | CAS | H4 | 0.1° | 0.0° |
CAP | CAN | CAQ | H8 | 180.0° | 180.0° |
CAP | CAN | CAL | H9 | 66.5° | 34.8° |
NAD | CAR | CAP | CAU | 180.0° | 179.7° |
NAD | CAR | CAP | CAS | 180.0° | 179.9° |
NAD | CAR | CAU | CAW | 180.0° | 179.8° |
NAD | CAR | CAU | H6 | 0.0° | 0.3° |
CAR | NAD | CAT | H7 | 180.0° | 180.0° |
CAR | CAP | CAS | CAV | 0.0° | 0.0° |
CAP | CAR | CAU | CAW | 0.0° | 0.5° |
CAR | CAP | CAS | H4 | 180.0° | 180.0° |
CAP | CAR | CAU | H6 | 180.0° | 180.0° |
CAS | CAP | CAR | CAU | 0.0° | 0.3° |
CAP | CAS | CAV | H4 | 180.0° | 180.0° |
CAP | CAS | CAV | CAW | 0.0° | 0.0° |
CAP | CAS | CAV | OAB | 180.0° | 179.8° |
CAR | CAU | CAW | H6 | 180.0° | 179.5° |
CAR | CAU | CAW | CAV | 0.0° | 0.5° |
CAR | CAU | CAW | H5 | 179.9° | 179.4° |
CAS | CAV | CAW | CAU | 0.0° | 0.2° |
CAS | CAV | CAW | OAB | 180.0° | 179.8° |
CAS | CAV | OAB | CAX | 3.3° | 179.7° |
CAS | CAV | CAW | H5 | 179.9° | 179.7° |
CAU | CAW | CAV | H5 | 180.0° | 179.9° |
CAU | CAW | CAV | OAB | 180.0° | 180.0° |
CAW | CAV | OAB | CAX | 176.7° | 0.1° |
CAW | CAV | CAS | H4 | 179.9° | 179.9° |
CAV | CAW | CAU | H6 | 179.9° | 180.0° |
CAV | OAB | CAX | H1 | 180.0° | 60.0° |
CAV | OAB | CAX | H2 | 60.0° | 59.9° |
CAV | OAB | CAX | H3 | 60.0° | 180.0° |
OAB | CAV | CAS | H4 | 0.0° | 0.3° |
OAB | CAV | CAW | H5 | 0.0° | 0.1° |
OAB | CAX | H1 | H2 | 120.0° | 120.0° |
OAB | CAX | H1 | H3 | 120.0° | 120.0° |
OAB | CAX | H2 | H3 | 120.0° | 120.1° |
NAC | CAF | CAG | H11 | 119.5° | 120.0° |
CAF | NAC | CAJ | CAK | 122.6° | 124.1° |
CAF | NAC | CAJ | CAH | 61.1° | 62.0° |
NAC | CAF | CAG | CAE | 0.7° | 0.0° |
CAF | NAC | CAK | CAI | 60.2° | 62.0° |
NAC | CAF | CAL | H9 | 98.2° | 51.8° |
NAC | CAF | CAG | H12 | 120.6° | 119.8° |
NAC | CAF | CAG | H13 | 119.1° | 119.8° |
CAF | NAC | CAK | H17 | 59.8° | 178.1° |
CAF | NAC | CAK | H18 | 179.8° | 58.0° |
CAF | NAC | CAJ | H20 | 179.0° | 178.1° |
CAF | NAC | CAJ | H21 | 58.9° | 57.9° |
CAG | CAF | NAC | CAJ | 61.8° | 62.0° |
CAG | CAF | NAC | CAK | 60.9° | 62.0° |
CAF | CAG | CAE | H12 | 119.8° | 119.8° |
CAF | CAG | CAE | H13 | 119.8° | 119.8° |
CAF | CAG | CAE | CAH | 58.6° | 59.0° |
CAF | CAG | CAE | CAI | 60.4° | 59.0° |
CAG | CAF | CAL | H9 | 140.1° | 171.7° |
CAF | CAG | H12 | H13 | 120.5° | 120.4° |
CAF | CAG | CAE | H14 | 179.5° | 179.6° |
NAC | CAJ | CAH | H20 | 120.0° | 119.9° |
NAC | CAJ | CAH | H21 | 120.0° | 119.9° |
CAJ | NAC | CAK | CAI | 62.4° | 62.1° |
NAC | CAJ | CAH | CAE | 0.0° | 0.0° |
NAC | CAJ | CAH | CAM | 120.2° | 119.9° |
CAJ | NAC | CAF | H11 | 179.2° | 178.0° |
CAJ | NAC | CAK | H17 | 177.6° | 57.8° |
CAJ | NAC | CAK | H18 | 57.5° | 177.9° |
NAC | CAJ | H20 | H21 | 120.1° | 120.1° |
NAC | CAJ | CAH | H22 | 119.8° | 119.7° |
CAK | NAC | CAJ | CAH | 61.5° | 62.1° |
NAC | CAK | CAI | H17 | 120.0° | 119.9° |
NAC | CAK | CAI | H18 | 120.0° | 119.9° |
NAC | CAK | CAI | CAE | 1.5° | 0.1° |
CAK | NAC | CAF | H11 | 58.2° | 58.0° |
NAC | CAK | CAI | H15 | 118.4° | 119.9° |
NAC | CAK | CAI | H16 | 121.4° | 119.8° |
NAC | CAK | H17 | H18 | 120.1° | 120.0° |
CAK | NAC | CAJ | H20 | 58.4° | 57.8° |
CAK | NAC | CAJ | H21 | 178.5° | 178.0° |
CAJ | CAH | CAE | CAG | 59.3° | 59.0° |
CAJ | CAH | CAE | CAM | 120.3° | 119.8° |
CAJ | CAH | CAE | H22 | 119.7° | 119.8° |
CAJ | CAH | CAM | H22 | 120.0° | 120.3° |
CAJ | CAH | CAE | CAI | 58.7° | 58.9° |
CAJ | CAH | CAM | CAO | 124.8° | 65.0° |
CAJ | CAH | CAE | H14 | 179.7° | 179.9° |
CAH | CAJ | H20 | H21 | 120.1° | 120.1° |
CAJ | CAH | CAM | H23 | 3.3° | 175.1° |
CAJ | CAH | CAM | H24 | 113.8° | 55.0° |
CAG | CAE | CAI | CAK | 61.2° | 59.1° |
CAG | CAE | CAH | CAI | 118.1° | 118.0° |
CAG | CAE | CAH | H14 | 120.9° | 121.0° |
CAG | CAE | CAH | CAM | 179.6° | 178.8° |
CAG | CAE | CAI | H14 | 120.0° | 120.6° |
CAE | CAG | CAF | H11 | 120.2° | 120.0° |
CAE | CAG | H12 | H13 | 120.6° | 120.3° |
CAG | CAE | CAI | H15 | 58.8° | 178.8° |
CAG | CAE | CAI | H16 | 178.9° | 60.9° |
CAG | CAE | CAH | H22 | 60.4° | 60.8° |
CAK | CAI | CAE | CAH | 57.8° | 58.9° |
CAK | CAI | CAE | H15 | 119.9° | 119.8° |
CAK | CAI | CAE | H16 | 119.9° | 120.0° |
CAK | CAI | CAE | H14 | 178.8° | 179.6° |
CAK | CAI | H15 | H16 | 120.2° | 120.4° |
CAI | CAK | H17 | H18 | 120.0° | 120.1° |
CAE | CAH | CAM | H22 | 120.1° | 120.3° |
CAH | CAE | CAI | H14 | 121.0° | 121.4° |
CAE | CAH | CAM | CAO | 4.8° | 175.6° |
CAH | CAE | CAG | H12 | 61.3° | 60.8° |
CAH | CAE | CAG | H13 | 178.4° | 178.8° |
CAH | CAE | CAI | H15 | 177.7° | 60.8° |
CAH | CAE | CAI | H16 | 62.1° | 178.9° |
CAE | CAH | CAJ | H20 | 120.0° | 119.9° |
CAE | CAH | CAJ | H21 | 120.0° | 120.0° |
CAE | CAH | CAM | H23 | 116.6° | 55.7° |
CAE | CAH | CAM | H24 | 126.3° | 64.4° |
CAM | CAH | CAE | CAI | 61.5° | 60.9° |
CAH | CAM | CAO | H23 | 121.5° | 119.9° |
CAH | CAM | CAO | H24 | 121.5° | 120.0° |
CAM | CAH | CAE | H14 | 59.5° | 60.1° |
CAM | CAH | CAJ | H20 | 0.3° | 0.1° |
CAM | CAH | CAJ | H21 | 119.8° | 120.2° |
CAH | CAM | H23 | H24 | 115.2° | 120.0° |
CAH | CAM | CAO | H25 | 180.0° | 180.0° |
CAH | CAM | CAO | H26 | 60.0° | 60.0° |
CAH | CAM | CAO | H27 | 60.0° | 60.0° |
CAI | CAE | CAG | H12 | 179.7° | 178.8° |
CAI | CAE | CAG | H13 | 59.4° | 60.8° |
CAE | CAI | H15 | H16 | 120.2° | 120.3° |
CAE | CAI | CAK | H17 | 121.5° | 119.8° |
CAE | CAI | CAK | H18 | 118.5° | 120.0° |
CAI | CAE | CAH | H22 | 178.5° | 178.7° |
CAO | CAM | CAH | H22 | 115.2° | 55.3° |
CAO | CAM | H23 | H24 | 115.2° | 120.0° |
CAM | CAO | H25 | H26 | 120.0° | 119.9° |
CAM | CAO | H25 | H27 | 120.0° | 120.0° |
CAM | CAO | H26 | H27 | 120.0° | 120.0° |
H1 | CAX | H2 | H3 | 120.0° | 120.0° |
H5 | CAW | CAU | H6 | 0.1° | 0.0° |
H7 | CAT | CAQ | H8 | 0.1° | 0.0° |
H9 | CAL | OAA | H10 | 60.1° | 180.0° |
H9 | CAL | CAF | H11 | 20.9° | 68.3° |
H11 | CAF | CAG | H12 | 119.9° | 120.2° |
H11 | CAF | CAG | H13 | 0.4° | 0.2° |
H12 | CAG | CAE | H14 | 59.7° | 60.6° |
H13 | CAG | CAE | H14 | 60.6° | 59.8° |
H14 | CAE | CAI | H15 | 61.3° | 60.6° |
H14 | CAE | CAI | H16 | 58.9° | 59.7° |
H14 | CAE | CAH | H22 | 60.6° | 60.3° |
H15 | CAI | CAK | H17 | 1.6° | 0.0° |
H15 | CAI | CAK | H18 | 121.6° | 120.2° |
H16 | CAI | CAK | H17 | 118.5° | 120.3° |
H16 | CAI | CAK | H18 | 1.5° | 0.1° |
H20 | CAJ | CAH | H22 | 120.3° | 120.3° |
H21 | CAJ | CAH | H22 | 0.2° | 0.2° |
H22 | CAH | CAM | H23 | 123.3° | 64.6° |
H22 | CAH | CAM | H24 | 6.2° | 175.3° |
H23 | CAM | CAO | H25 | 58.5° | 60.1° |
H23 | CAM | CAO | H26 | 178.5° | 180.0° |
H23 | CAM | CAO | H27 | 61.5° | 60.0° |
H24 | CAM | CAO | H25 | 58.5° | 60.0° |
H24 | CAM | CAO | H26 | 61.5° | 60.0° |
H24 | CAM | CAO | H27 | 178.5° | 180.0° |
H25 | CAO | H26 | H27 | 119.9° | 120.1° |