AFU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAB | CAA | doub | 1.32Å | 1.40Å | Aromatic |
NAB | CAC | sing | 1.32Å | 1.40Å | Aromatic |
CAA | CAF | sing | 1.38Å | 1.39Å | Aromatic |
NAZ | CAY | sing | 1.47Å | 1.48Å | |
NAZ | CBA | sing | 1.47Å | 1.48Å | |
CAY | CAX | sing | 1.53Å | 1.51Å | |
CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAE | doub | 1.39Å | 1.39Å | Aromatic |
CBA | CBB | sing | 1.53Å | 1.51Å | |
CAX | NAW | sing | 1.47Å | 1.46Å | |
CAE | CAD | sing | 1.39Å | 1.40Å | Aromatic |
CAE | NAG | sing | 1.40Å | 1.33Å | |
NAG | CAH | sing | 1.35Å | 1.34Å | |
NAW | CBB | sing | 1.47Å | 1.46Å | |
NAW | CAU | sing | 1.40Å | 1.32Å | |
CAH | OAJ | doub | 1.22Å | 1.23Å | |
CAH | CAI | sing | 1.47Å | 1.38Å | |
CAU | CAV | doub | 1.39Å | 1.38Å | Aromatic |
CAU | CAT | sing | 1.39Å | 1.39Å | Aromatic |
CAV | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
CAO | CAI | doub | 1.40Å | 1.38Å | Aromatic |
CAO | CAN | sing | 1.40Å | 1.39Å | Aromatic |
CAI | CAK | sing | 1.41Å | 1.38Å | Aromatic |
CAT | CAS | doub | 1.38Å | 1.39Å | Aromatic |
CAQ | CAN | sing | 1.48Å | 1.37Å | |
CAQ | CAR | doub | 1.39Å | 1.38Å | Aromatic |
CAN | CAM | doub | 1.39Å | 1.39Å | Aromatic |
CAK | NAP | sing | 1.38Å | 1.33Å | |
CAK | NAL | doub | 1.33Å | 1.34Å | Aromatic |
CAS | CAR | sing | 1.38Å | 1.39Å | Aromatic |
CAM | NAL | sing | 1.32Å | 1.39Å | Aromatic |
CAA | H1 | sing | 1.08Å | 1.08Å | |
CAC | H2 | sing | 1.08Å | 1.08Å | |
CAD | H3 | sing | 1.08Å | 1.08Å | |
CAF | H4 | sing | 1.08Å | 1.08Å | |
CAM | H5 | sing | 1.08Å | 1.08Å | |
CAO | H6 | sing | 1.08Å | 1.08Å | |
CAR | H7 | sing | 1.08Å | 1.08Å | |
CAS | H8 | sing | 1.08Å | 1.08Å | |
CAT | H9 | sing | 1.08Å | 1.08Å | |
CAV | H10 | sing | 1.08Å | 1.08Å | |
CAX | H11 | sing | 1.09Å | 1.10Å | |
CAX | H12 | sing | 1.09Å | 1.10Å | |
CAY | H13 | sing | 1.09Å | 1.10Å | |
CAY | H14 | sing | 1.09Å | 1.10Å | |
CBA | H15 | sing | 1.09Å | 1.10Å | |
CBA | H16 | sing | 1.09Å | 1.10Å | |
CBB | H17 | sing | 1.09Å | 1.10Å | |
CBB | H18 | sing | 1.09Å | 1.10Å | |
NAG | H19 | sing | 0.97Å | 1.00Å | |
NAP | H20 | sing | 0.97Å | 1.00Å | |
NAP | H21 | sing | 0.97Å | 1.00Å | |
NAZ | H22 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | NAB | CAC | 119.0° | 121.9° |
NAB | CAA | CAF | 120.5° | 120.9° |
NAB | CAA | H1 | 119.8° | 119.6° |
NAB | CAC | CAD | 119.8° | 120.8° |
NAB | CAC | H2 | 120.1° | 119.6° |
CAA | CAF | CAE | 120.7° | 119.0° |
CAF | CAA | H1 | 119.8° | 119.6° |
CAA | CAF | H4 | 119.6° | 120.5° |
CAY | NAZ | CBA | 104.8° | 110.9° |
NAZ | CAY | CAX | 112.4° | 109.4° |
NAZ | CAY | H13 | 108.8° | 109.5° |
NAZ | CAY | H14 | 108.8° | 109.5° |
CAY | NAZ | H22 | 110.6° | 111.0° |
NAZ | CBA | CBB | 112.5° | 109.3° |
NAZ | CBA | H15 | 108.7° | 109.5° |
NAZ | CBA | H16 | 108.7° | 109.5° |
CBA | NAZ | H22 | 110.6° | 111.0° |
CAY | CAX | NAW | 109.4° | 109.4° |
CAY | CAX | H11 | 109.5° | 109.5° |
CAY | CAX | H12 | 109.5° | 109.5° |
CAX | CAY | H13 | 108.8° | 109.5° |
CAX | CAY | H14 | 108.7° | 109.5° |
CAC | CAD | CAE | 121.1° | 119.1° |
CAD | CAC | H2 | 120.1° | 119.6° |
CAC | CAD | H3 | 119.5° | 120.5° |
CAF | CAE | CAD | 118.5° | 118.3° |
CAF | CAE | NAG | 116.8° | 120.8° |
CAE | CAF | H4 | 119.7° | 120.5° |
CBA | CBB | NAW | 109.3° | 109.4° |
CBB | CBA | H15 | 108.7° | 109.5° |
CBB | CBA | H16 | 108.7° | 109.5° |
CBA | CBB | H17 | 109.5° | 109.5° |
CBA | CBB | H18 | 109.5° | 109.5° |
CAX | NAW | CBB | 112.1° | 110.9° |
CAX | NAW | CAU | 121.1° | 111.0° |
NAW | CAX | H11 | 109.5° | 109.5° |
NAW | CAX | H12 | 109.5° | 109.5° |
CAD | CAE | NAG | 123.7° | 120.9° |
CAE | CAD | H3 | 119.4° | 120.5° |
CAE | NAG | CAH | 122.9° | 120.0° |
CAE | NAG | H19 | 118.5° | 120.0° |
NAG | CAH | OAJ | 128.7° | 120.0° |
NAG | CAH | CAI | 112.1° | 120.0° |
CAH | NAG | H19 | 118.6° | 120.0° |
CBB | NAW | CAU | 122.0° | 111.0° |
NAW | CBB | H17 | 109.5° | 109.5° |
NAW | CBB | H18 | 109.5° | 109.5° |
NAW | CAU | CAV | 117.0° | 120.0° |
NAW | CAU | CAT | 121.4° | 120.0° |
OAJ | CAH | CAI | 119.1° | 120.0° |
CAH | CAI | CAO | 120.4° | 120.6° |
CAH | CAI | CAK | 118.5° | 120.5° |
CAV | CAU | CAT | 121.3° | 120.0° |
CAU | CAV | CAQ | 119.2° | 119.8° |
CAU | CAV | H10 | 120.4° | 120.1° |
CAU | CAT | CAS | 118.5° | 120.1° |
CAU | CAT | H9 | 120.7° | 119.9° |
CAV | CAQ | CAN | 119.7° | 120.1° |
CAV | CAQ | CAR | 120.3° | 119.9° |
CAQ | CAV | H10 | 120.4° | 120.1° |
CAI | CAO | CAN | 117.3° | 118.3° |
CAO | CAI | CAK | 121.0° | 118.9° |
CAI | CAO | H6 | 121.3° | 120.9° |
CAO | CAN | CAQ | 117.8° | 120.4° |
CAO | CAN | CAM | 120.8° | 119.2° |
CAN | CAO | H6 | 121.3° | 120.8° |
CAI | CAK | NAP | 116.1° | 119.8° |
CAI | CAK | NAL | 121.7° | 120.6° |
CAT | CAS | CAR | 120.2° | 120.2° |
CAT | CAS | H8 | 119.9° | 119.9° |
CAS | CAT | H9 | 120.7° | 120.0° |
CAN | CAQ | CAR | 119.2° | 120.1° |
CAQ | CAN | CAM | 120.6° | 120.4° |
CAQ | CAR | CAS | 119.8° | 120.0° |
CAQ | CAR | H7 | 120.1° | 120.0° |
CAN | CAM | NAL | 119.9° | 121.1° |
CAN | CAM | H5 | 120.0° | 119.5° |
NAP | CAK | NAL | 122.2° | 119.6° |
CAK | NAP | H20 | 109.5° | 120.0° |
CAK | NAP | H21 | 109.5° | 120.1° |
CAK | NAL | CAM | 118.8° | 121.9° |
CAS | CAR | H7 | 120.1° | 120.0° |
CAR | CAS | H8 | 119.9° | 119.9° |
NAL | CAM | H5 | 120.0° | 119.5° |
H11 | CAX | H12 | 109.5° | 109.5° |
H13 | CAY | H14 | 109.4° | 109.5° |
H15 | CBA | H16 | 109.4° | 109.5° |
H17 | CBB | H18 | 109.5° | 109.5° |
H20 | NAP | H21 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAB | CAA | CAF | H1 | 180.0° | 179.6° |
CAA | NAB | CAC | CAD | 0.0° | 0.0° |
NAB | CAA | CAF | CAE | 4.5° | 0.4° |
CAA | NAB | CAC | H2 | 180.0° | 179.8° |
NAB | CAA | CAF | H4 | 175.5° | 179.7° |
CAC | NAB | CAA | CAF | 0.8° | 0.1° |
NAB | CAC | CAD | H2 | 180.0° | 179.7° |
NAB | CAC | CAD | CAE | 2.9° | 0.3° |
CAC | NAB | CAA | H1 | 179.2° | 179.7° |
NAB | CAC | CAD | H3 | 177.1° | 179.7° |
CAA | CAF | CAE | H4 | 180.0° | 179.9° |
CAA | CAF | CAE | CAD | 7.2° | 0.6° |
CAA | CAF | CAE | NAG | 176.8° | 180.0° |
CAY | NAZ | CBA | H22 | 119.2° | 123.9° |
NAZ | CAY | CAX | H13 | 120.5° | 120.0° |
NAZ | CAY | CAX | H14 | 120.4° | 120.0° |
CAY | NAZ | CBA | CBB | 60.4° | 59.3° |
NAZ | CAY | CAX | NAW | 59.6° | 58.4° |
NAZ | CAY | CAX | H11 | 60.4° | 61.6° |
NAZ | CAY | CAX | H12 | 179.6° | 178.4° |
NAZ | CAY | H13 | H14 | 118.7° | 120.0° |
CAY | NAZ | CBA | H15 | 60.1° | 179.3° |
CAY | NAZ | CBA | H16 | 179.2° | 60.6° |
CBA | NAZ | CAY | CAX | 60.4° | 59.3° |
NAZ | CBA | CBB | H15 | 120.5° | 120.0° |
NAZ | CBA | CBB | H16 | 120.5° | 119.9° |
NAZ | CBA | CBB | NAW | 59.3° | 58.4° |
CBA | NAZ | CAY | H13 | 179.1° | 60.7° |
CBA | NAZ | CAY | H14 | 60.0° | 179.3° |
NAZ | CBA | H15 | H16 | 118.6° | 120.0° |
NAZ | CBA | CBB | H17 | 179.3° | 178.3° |
NAZ | CBA | CBB | H18 | 60.6° | 61.7° |
CAY | CAX | NAW | H11 | 120.0° | 119.9° |
CAY | CAX | NAW | H12 | 120.0° | 120.0° |
CAY | CAX | NAW | CBB | 55.6° | 59.3° |
CAY | CAX | NAW | CAU | 148.4° | 176.8° |
CAY | CAX | H11 | H12 | 120.0° | 120.1° |
CAX | CAY | H13 | H14 | 118.7° | 120.1° |
CAX | CAY | NAZ | H22 | 179.7° | 176.9° |
CAC | CAD | CAE | CAF | 6.5° | 0.6° |
CAC | CAD | CAE | H3 | 180.0° | 180.0° |
CAC | CAD | CAE | NAG | 175.2° | 180.0° |
CAF | CAE | CAD | NAG | 168.8° | 179.4° |
CAF | CAE | NAG | CAH | 179.8° | 35.4° |
CAE | CAF | CAA | H1 | 175.5° | 180.0° |
CAF | CAE | CAD | H3 | 173.6° | 179.4° |
CAF | CAE | NAG | H19 | 0.1° | 144.6° |
CBA | CBB | NAW | CAX | 55.4° | 59.3° |
CBA | CBB | NAW | H17 | 120.0° | 120.0° |
CBA | CBB | NAW | H18 | 120.0° | 120.0° |
CBA | CBB | NAW | CAU | 148.9° | 176.8° |
CBB | CBA | H15 | H16 | 118.6° | 120.1° |
CBA | CBB | H17 | H18 | 120.1° | 120.0° |
CBB | CBA | NAZ | H22 | 179.6° | 176.8° |
CAX | NAW | CBB | CAU | 155.7° | 123.9° |
CAX | NAW | CAU | CAV | 6.7° | 179.9° |
CAX | NAW | CAU | CAT | 180.0° | 0.5° |
NAW | CAX | H11 | H12 | 120.0° | 120.0° |
NAW | CAX | CAY | H13 | 179.9° | 61.6° |
NAW | CAX | CAY | H14 | 60.8° | 178.3° |
CAX | NAW | CBB | H17 | 175.4° | 179.3° |
CAX | NAW | CBB | H18 | 64.5° | 60.7° |
CAD | CAE | NAG | CAH | 11.2° | 145.2° |
CAE | CAD | CAC | H2 | 177.1° | 180.0° |
CAD | CAE | CAF | H4 | 172.8° | 179.5° |
CAD | CAE | NAG | H19 | 168.8° | 34.8° |
CAE | NAG | CAH | H19 | 180.0° | 180.0° |
CAE | NAG | CAH | OAJ | 4.7° | 4.5° |
CAE | NAG | CAH | CAI | 179.8° | 175.5° |
NAG | CAE | CAD | H3 | 4.8° | 0.0° |
NAG | CAE | CAF | H4 | 3.2° | 0.1° |
NAG | CAH | OAJ | CAI | 175.2° | 180.0° |
NAG | CAH | CAI | CAO | 1.8° | 5.7° |
NAG | CAH | CAI | CAK | 177.5° | 174.1° |
CBB | NAW | CAU | CAV | 146.9° | 56.2° |
CBB | NAW | CAU | CAT | 26.4° | 123.3° |
CBB | NAW | CAX | H11 | 64.4° | 60.7° |
CBB | NAW | CAX | H12 | 175.6° | 179.3° |
NAW | CBB | CBA | H15 | 61.2° | 178.3° |
NAW | CBB | CBA | H16 | 179.8° | 61.5° |
NAW | CBB | H17 | H18 | 120.1° | 120.0° |
NAW | CAU | CAV | CAT | 173.3° | 179.6° |
NAW | CAU | CAV | CAQ | 178.8° | 180.0° |
NAW | CAU | CAT | CAS | 178.0° | 179.8° |
NAW | CAU | CAT | H9 | 2.0° | 0.3° |
NAW | CAU | CAV | H10 | 1.2° | 0.4° |
CAU | NAW | CAX | H11 | 91.6° | 63.2° |
CAU | NAW | CAX | H12 | 28.5° | 56.8° |
CAU | NAW | CBB | H17 | 28.9° | 56.8° |
CAU | NAW | CBB | H18 | 91.2° | 63.2° |
OAJ | CAH | CAI | CAO | 177.8° | 174.3° |
OAJ | CAH | CAI | CAK | 6.5° | 6.0° |
OAJ | CAH | NAG | H19 | 175.3° | 175.6° |
CAH | CAI | CAO | CAK | 175.6° | 179.7° |
CAH | CAI | CAO | CAN | 179.7° | 180.0° |
CAH | CAI | CAK | NAP | 3.5° | 0.1° |
CAH | CAI | CAK | NAL | 177.5° | 180.0° |
CAH | CAI | CAO | H6 | 0.3° | 0.0° |
CAI | CAH | NAG | H19 | 0.2° | 4.5° |
CAU | CAV | CAQ | H10 | 180.0° | 179.6° |
CAV | CAU | CAT | CAS | 5.1° | 0.2° |
CAU | CAV | CAQ | CAN | 177.8° | 179.8° |
CAU | CAV | CAQ | CAR | 8.5° | 0.4° |
CAV | CAU | CAT | H9 | 174.9° | 179.8° |
CAT | CAU | CAV | CAQ | 8.0° | 0.4° |
CAU | CAT | CAS | H9 | 180.0° | 179.9° |
CAU | CAT | CAS | CAR | 2.7° | 0.0° |
CAU | CAT | CAS | H8 | 177.2° | 180.0° |
CAT | CAU | CAV | H10 | 172.1° | 179.9° |
CAV | CAQ | CAN | CAO | 17.6° | 179.5° |
CAV | CAQ | CAN | CAR | 169.4° | 179.7° |
CAV | CAQ | CAN | CAM | 172.8° | 0.3° |
CAV | CAQ | CAR | CAS | 6.3° | 0.3° |
CAV | CAQ | CAR | H7 | 173.7° | 179.7° |
CAI | CAO | CAN | H6 | 180.0° | 179.9° |
CAI | CAO | CAN | CAQ | 176.5° | 179.7° |
CAI | CAO | CAN | CAM | 6.9° | 0.0° |
CAO | CAI | CAK | NAP | 179.2° | 179.8° |
CAO | CAI | CAK | NAL | 1.8° | 0.2° |
CAN | CAO | CAI | CAK | 4.0° | 0.2° |
CAO | CAN | CAQ | CAM | 169.6° | 179.8° |
CAO | CAN | CAQ | CAR | 151.8° | 0.3° |
CAO | CAN | CAM | NAL | 7.6° | 0.2° |
CAO | CAN | CAM | H5 | 172.4° | 180.0° |
CAI | CAK | NAP | NAL | 178.9° | 180.0° |
CAI | CAK | NAL | CAM | 2.3° | 0.0° |
CAK | CAI | CAO | H6 | 176.0° | 179.7° |
CAI | CAK | NAP | H20 | 178.9° | 5.3° |
CAI | CAK | NAP | H21 | 61.0° | 174.6° |
CAT | CAS | CAR | CAQ | 3.4° | 0.1° |
CAT | CAS | CAR | H8 | 180.0° | 180.0° |
CAT | CAS | CAR | H7 | 176.6° | 179.9° |
CAN | CAQ | CAR | CAS | 175.6° | 180.0° |
CAQ | CAN | CAM | NAL | 176.9° | 180.0° |
CAQ | CAN | CAM | H5 | 3.1° | 0.3° |
CAQ | CAN | CAO | H6 | 3.5° | 0.3° |
CAN | CAQ | CAR | H7 | 4.4° | 0.0° |
CAN | CAQ | CAV | H10 | 2.3° | 0.2° |
CAR | CAQ | CAN | CAM | 17.8° | 180.0° |
CAQ | CAR | CAS | H7 | 180.0° | 180.0° |
CAQ | CAR | CAS | H8 | 176.6° | 180.0° |
CAR | CAQ | CAV | H10 | 171.5° | 179.9° |
CAN | CAM | NAL | CAK | 5.1° | 0.2° |
CAN | CAM | NAL | H5 | 180.0° | 179.7° |
CAM | CAN | CAO | H6 | 173.1° | 179.9° |
NAP | CAK | NAL | CAM | 178.8° | 179.9° |
CAK | NAP | H20 | H21 | 120.0° | 179.9° |
CAK | NAL | CAM | H5 | 174.9° | 180.0° |
NAL | CAK | NAP | H20 | 0.0° | 174.7° |
NAL | CAK | NAP | H21 | 120.0° | 5.5° |
CAR | CAS | CAT | H9 | 177.3° | 180.0° |
H1 | CAA | CAF | H4 | 4.5° | 0.1° |
H2 | CAC | CAD | H3 | 2.9° | 0.0° |
H7 | CAR | CAS | H8 | 3.4° | 0.0° |
H8 | CAS | CAT | H9 | 2.8° | 0.1° |
H11 | CAX | CAY | H13 | 60.1° | 178.5° |
H11 | CAX | CAY | H14 | 179.2° | 58.4° |
H12 | CAX | CAY | H13 | 59.9° | 58.4° |
H12 | CAX | CAY | H14 | 59.1° | 61.6° |
H13 | CAY | NAZ | H22 | 59.9° | 63.2° |
H14 | CAY | NAZ | H22 | 59.2° | 56.9° |
H15 | CBA | CBB | H17 | 58.8° | 61.7° |
H15 | CBA | CBB | H18 | 178.9° | 58.3° |
H15 | CBA | NAZ | H22 | 59.1° | 56.8° |
H16 | CBA | CBB | H17 | 60.2° | 58.4° |
H16 | CBA | CBB | H18 | 59.8° | 178.4° |
H16 | CBA | NAZ | H22 | 59.9° | 63.3° |