BUR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAK | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
CAK | NAS | sing | 1.32Å | 1.41Å | Aromatic |
CAJ | CAL | sing | 1.39Å | 1.40Å | Aromatic |
NAS | CBC | doub | 1.32Å | 1.36Å | Aromatic |
CAL | CBA | doub | 1.39Å | 1.41Å | Aromatic |
CAH | CAM | doub | 1.38Å | 1.39Å | Aromatic |
CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAM | CBB | sing | 1.39Å | 1.41Å | Aromatic |
CBC | CBA | sing | 1.39Å | 1.40Å | Aromatic |
CBC | OAV | sing | 1.36Å | 1.38Å | |
CBA | NAU | sing | 1.40Å | 1.36Å | |
CAI | CAN | doub | 1.38Å | 1.40Å | Aromatic |
CBB | OAV | sing | 1.36Å | 1.38Å | |
CBB | CBD | doub | 1.39Å | 1.43Å | Aromatic |
NAU | CAX | sing | 1.35Å | 1.37Å | |
OAD | CAX | doub | 1.22Å | 1.24Å | |
CAN | CBD | sing | 1.38Å | 1.41Å | Aromatic |
CBD | CBE | sing | 1.51Å | 1.46Å | |
CAX | NAT | sing | 1.35Å | 1.37Å | |
CAB | CBE | sing | 1.53Å | 1.54Å | |
CBE | CAA | sing | 1.53Å | 1.55Å | |
CBE | CAC | sing | 1.53Å | 1.54Å | |
NAT | CAY | sing | 1.40Å | 1.36Å | |
CAP | CAY | doub | 1.39Å | 1.41Å | Aromatic |
CAP | CAR | sing | 1.38Å | 1.40Å | Aromatic |
CAY | CAO | sing | 1.39Å | 1.41Å | Aromatic |
CAR | CAZ | doub | 1.39Å | 1.40Å | Aromatic |
CAO | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
FAG | CBF | sing | 1.40Å | 1.42Å | |
CAZ | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
CAZ | OAW | sing | 1.36Å | 1.37Å | |
OAW | CBF | sing | 1.43Å | 1.46Å | |
CBF | FAE | sing | 1.40Å | 1.36Å | |
CBF | FAF | sing | 1.40Å | 1.33Å | |
CAQ | H1 | sing | 1.08Å | 1.08Å | |
CAO | H2 | sing | 1.08Å | 1.08Å | |
CAR | H3 | sing | 1.08Å | 1.08Å | |
CAP | H4 | sing | 1.08Å | 1.08Å | |
NAT | H5 | sing | 0.97Å | 1.00Å | |
NAU | H6 | sing | 0.97Å | 1.00Å | |
CAL | H7 | sing | 1.08Å | 1.08Å | |
CAJ | H8 | sing | 1.08Å | 1.08Å | |
CAK | H9 | sing | 1.08Å | 1.08Å | |
CAM | H10 | sing | 1.08Å | 1.08Å | |
CAH | H11 | sing | 1.08Å | 1.08Å | |
CAI | H12 | sing | 1.08Å | 1.08Å | |
CAN | H13 | sing | 1.08Å | 1.08Å | |
CAC | H14 | sing | 1.09Å | 1.10Å | |
CAC | H15 | sing | 1.09Å | 1.10Å | |
CAC | H16 | sing | 1.09Å | 1.10Å | |
CAA | H17 | sing | 1.09Å | 1.10Å | |
CAA | H18 | sing | 1.09Å | 1.10Å | |
CAA | H19 | sing | 1.09Å | 1.10Å | |
CAB | H20 | sing | 1.09Å | 1.10Å | |
CAB | H21 | sing | 1.09Å | 1.10Å | |
CAB | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAJ | CAK | NAS | 119.1° | 121.0° |
CAK | CAJ | CAL | 119.3° | 119.4° |
CAK | CAJ | H8 | 120.3° | 120.3° |
CAJ | CAK | H9 | 120.4° | 119.5° |
CAK | NAS | CBC | 121.4° | 121.7° |
NAS | CAK | H9 | 120.4° | 119.6° |
CAJ | CAL | CBA | 120.8° | 118.4° |
CAJ | CAL | H7 | 119.6° | 120.8° |
CAL | CAJ | H8 | 120.3° | 120.3° |
NAS | CBC | CBA | 120.6° | 120.6° |
NAS | CBC | OAV | 123.5° | 119.7° |
CAL | CBA | CBC | 118.7° | 119.0° |
CAL | CBA | NAU | 125.6° | 120.5° |
CBA | CAL | H7 | 119.6° | 120.8° |
CAM | CAH | CAI | 119.7° | 120.1° |
CAH | CAM | CBB | 120.9° | 119.9° |
CAH | CAM | H10 | 119.6° | 120.1° |
CAM | CAH | H11 | 120.2° | 119.9° |
CAH | CAI | CAN | 119.5° | 120.1° |
CAI | CAH | H11 | 120.2° | 120.0° |
CAH | CAI | H12 | 120.2° | 119.9° |
CAM | CBB | OAV | 121.0° | 120.0° |
CAM | CBB | CBD | 120.4° | 119.9° |
CBB | CAM | H10 | 119.5° | 120.0° |
CBA | CBC | OAV | 115.9° | 119.7° |
CBC | CBA | NAU | 115.7° | 120.5° |
CBC | OAV | CBB | 121.6° | 118.0° |
CBA | NAU | CAX | 123.9° | 120.0° |
CBA | NAU | H6 | 118.1° | 120.0° |
CAI | CAN | CBD | 122.9° | 120.1° |
CAN | CAI | H12 | 120.3° | 119.9° |
CAI | CAN | H13 | 118.5° | 120.0° |
OAV | CBB | CBD | 118.4° | 120.1° |
CBB | CBD | CAN | 116.5° | 119.9° |
CBB | CBD | CBE | 125.1° | 120.0° |
NAU | CAX | OAD | 121.6° | 120.0° |
NAU | CAX | NAT | 115.8° | 120.0° |
CAX | NAU | H6 | 118.1° | 120.0° |
OAD | CAX | NAT | 122.4° | 120.0° |
CAN | CBD | CBE | 118.4° | 120.0° |
CBD | CAN | H13 | 118.6° | 119.9° |
CBD | CBE | CAB | 111.2° | 109.5° |
CBD | CBE | CAA | 112.1° | 109.5° |
CBD | CBE | CAC | 112.0° | 109.5° |
CAX | NAT | CAY | 125.5° | 120.0° |
CAX | NAT | H5 | 117.2° | 120.1° |
CAB | CBE | CAA | 106.2° | 109.4° |
CAB | CBE | CAC | 108.4° | 109.5° |
CBE | CAB | H20 | 109.5° | 109.4° |
CBE | CAB | H21 | 109.5° | 109.5° |
CBE | CAB | H22 | 109.5° | 109.5° |
CAA | CBE | CAC | 106.7° | 109.5° |
CBE | CAA | H17 | 109.5° | 109.5° |
CBE | CAA | H18 | 109.5° | 109.5° |
CBE | CAA | H19 | 109.5° | 109.4° |
CBE | CAC | H14 | 109.5° | 109.5° |
CBE | CAC | H15 | 109.5° | 109.5° |
CBE | CAC | H16 | 109.4° | 109.4° |
NAT | CAY | CAP | 124.9° | 120.1° |
NAT | CAY | CAO | 117.2° | 120.0° |
CAY | NAT | H5 | 117.3° | 119.9° |
CAY | CAP | CAR | 121.3° | 120.0° |
CAP | CAY | CAO | 117.8° | 120.0° |
CAY | CAP | H4 | 119.3° | 120.0° |
CAP | CAR | CAZ | 120.1° | 120.0° |
CAP | CAR | H3 | 120.0° | 120.0° |
CAR | CAP | H4 | 119.4° | 120.0° |
CAY | CAO | CAQ | 121.4° | 120.0° |
CAY | CAO | H2 | 119.3° | 120.1° |
CAR | CAZ | CAQ | 119.4° | 120.1° |
CAR | CAZ | OAW | 120.2° | 120.0° |
CAZ | CAR | H3 | 120.0° | 120.0° |
CAO | CAQ | CAZ | 120.0° | 120.0° |
CAO | CAQ | H1 | 120.0° | 120.0° |
CAQ | CAO | H2 | 119.3° | 119.9° |
FAG | CBF | OAW | 111.4° | 109.5° |
FAG | CBF | FAE | 109.1° | 109.5° |
FAG | CBF | FAF | 109.4° | 109.4° |
CAQ | CAZ | OAW | 120.4° | 120.0° |
CAZ | CAQ | H1 | 120.0° | 120.0° |
CAZ | OAW | CBF | 116.6° | 117.0° |
OAW | CBF | FAE | 111.1° | 109.5° |
OAW | CBF | FAF | 108.4° | 109.5° |
FAE | CBF | FAF | 107.3° | 109.5° |
H14 | CAC | H15 | 109.5° | 109.5° |
H14 | CAC | H16 | 109.5° | 109.5° |
H15 | CAC | H16 | 109.5° | 109.5° |
H17 | CAA | H18 | 109.5° | 109.5° |
H17 | CAA | H19 | 109.5° | 109.5° |
H18 | CAA | H19 | 109.4° | 109.5° |
H20 | CAB | H21 | 109.4° | 109.5° |
H20 | CAB | H22 | 109.5° | 109.4° |
H21 | CAB | H22 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAJ | CAK | NAS | H9 | 180.0° | 180.0° |
CAK | CAJ | CAL | H8 | 180.0° | 180.0° |
CAJ | CAK | NAS | CBC | 1.7° | 0.3° |
CAK | CAJ | CAL | CBA | 0.3° | 0.0° |
CAK | CAJ | CAL | H7 | 179.7° | 180.0° |
NAS | CAK | CAJ | CAL | 0.7° | 0.0° |
CAK | NAS | CBC | CBA | 2.2° | 0.6° |
CAK | NAS | CBC | OAV | 178.9° | 180.0° |
NAS | CAK | CAJ | H8 | 179.3° | 180.0° |
CAJ | CAL | CBA | H7 | 180.0° | 179.9° |
CAJ | CAL | CBA | CBC | 0.7° | 0.3° |
CAJ | CAL | CBA | NAU | 178.3° | 180.0° |
CAL | CAJ | CAK | H9 | 179.3° | 180.0° |
NAS | CBC | CBA | CAL | 1.7° | 0.6° |
NAS | CBC | CBA | OAV | 179.0° | 179.5° |
NAS | CBC | CBA | NAU | 177.5° | 179.7° |
NAS | CBC | OAV | CBB | 20.9° | 4.9° |
CBC | NAS | CAK | H9 | 178.3° | 179.7° |
CAL | CBA | CBC | NAU | 179.2° | 179.7° |
CAL | CBA | CBC | OAV | 179.3° | 180.0° |
CAL | CBA | NAU | CAX | 31.6° | 31.3° |
CAL | CBA | NAU | H6 | 148.5° | 148.7° |
CBA | CAL | CAJ | H8 | 179.8° | 180.0° |
CAM | CAH | CAI | H11 | 180.0° | 180.0° |
CAH | CAM | CBB | H10 | 180.0° | 180.0° |
CAM | CAH | CAI | CAN | 1.4° | 0.0° |
CAH | CAM | CBB | OAV | 179.5° | 180.0° |
CAH | CAM | CBB | CBD | 4.6° | 0.2° |
CAM | CAH | CAI | H12 | 178.6° | 179.9° |
CAI | CAH | CAM | CBB | 3.5° | 0.0° |
CAH | CAI | CAN | H12 | 180.0° | 179.9° |
CAH | CAI | CAN | CBD | 0.4° | 0.3° |
CAI | CAH | CAM | H10 | 176.5° | 180.0° |
CAH | CAI | CAN | H13 | 179.6° | 179.9° |
CAM | CBB | OAV | CBC | 48.6° | 78.7° |
CAM | CBB | OAV | CBD | 176.0° | 179.8° |
CAM | CBB | CBD | CAN | 3.4° | 0.4° |
CAM | CBB | CBD | CBE | 178.7° | 179.7° |
CBB | CAM | CAH | H11 | 176.4° | 180.0° |
CBA | CBC | OAV | CBB | 160.2° | 175.7° |
CBC | CBA | NAU | CAX | 147.5° | 148.4° |
CBC | CBA | NAU | H6 | 32.5° | 31.6° |
CBC | CBA | CAL | H7 | 179.3° | 179.8° |
OAV | CBC | CBA | NAU | 1.5° | 0.3° |
CBC | OAV | CBB | CBD | 135.4° | 101.1° |
CBA | NAU | CAX | H6 | 180.0° | 180.0° |
CBA | NAU | CAX | OAD | 10.8° | 5.4° |
CBA | NAU | CAX | NAT | 174.5° | 174.6° |
NAU | CBA | CAL | H7 | 1.7° | 0.1° |
CAI | CAN | CBD | CBB | 1.4° | 0.5° |
CAI | CAN | CBD | H13 | 180.0° | 179.8° |
CAI | CAN | CBD | CBE | 179.4° | 179.7° |
CAN | CAI | CAH | H11 | 178.6° | 180.0° |
OAV | CBB | CBD | CAN | 179.4° | 179.8° |
OAV | CBB | CBD | CBE | 2.7° | 0.0° |
OAV | CBB | CAM | H10 | 0.5° | 0.0° |
CBB | CBD | CAN | CBE | 178.0° | 179.8° |
CBB | CBD | CBE | CAB | 59.3° | 64.8° |
CBB | CBD | CBE | CAA | 178.0° | 175.2° |
CBB | CBD | CBE | CAC | 62.1° | 55.2° |
CBD | CBB | CAM | H10 | 175.4° | 179.8° |
CBB | CBD | CAN | H13 | 178.6° | 179.7° |
NAU | CAX | OAD | NAT | 174.3° | 180.0° |
NAU | CAX | NAT | CAY | 179.6° | 174.4° |
NAU | CAX | NAT | H5 | 0.4° | 5.6° |
OAD | CAX | NAT | CAY | 5.0° | 5.6° |
OAD | CAX | NAT | H5 | 175.0° | 174.4° |
OAD | CAX | NAU | H6 | 169.2° | 174.6° |
CAN | CBD | CBE | CAB | 118.5° | 115.4° |
CAN | CBD | CBE | CAA | 0.2° | 4.6° |
CAN | CBD | CBE | CAC | 120.1° | 124.6° |
CBD | CAN | CAI | H12 | 179.6° | 179.8° |
CBD | CBE | CAB | CAA | 122.1° | 120.0° |
CBD | CBE | CAB | CAC | 123.6° | 120.0° |
CBD | CBE | CAA | CAC | 123.0° | 120.0° |
CBE | CBD | CAN | H13 | 0.6° | 0.1° |
CBD | CBE | CAC | H14 | 180.0° | 59.9° |
CBD | CBE | CAC | H15 | 60.0° | 180.0° |
CBD | CBE | CAC | H16 | 60.0° | 60.0° |
CBD | CBE | CAA | H17 | 180.0° | 60.0° |
CBD | CBE | CAA | H18 | 60.0° | 180.0° |
CBD | CBE | CAA | H19 | 60.0° | 60.0° |
CBD | CBE | CAB | H20 | 180.0° | 68.2° |
CBD | CBE | CAB | H21 | 60.0° | 171.8° |
CBD | CBE | CAB | H22 | 60.0° | 51.8° |
CAX | NAT | CAY | H5 | 180.0° | 180.0° |
CAX | NAT | CAY | CAP | 11.6° | 144.9° |
CAX | NAT | CAY | CAO | 166.9° | 36.0° |
NAT | CAX | NAU | H6 | 5.5° | 5.4° |
CAB | CBE | CAA | CAC | 115.4° | 120.0° |
CAB | CBE | CAC | H14 | 56.9° | 180.0° |
CAB | CBE | CAC | H15 | 63.1° | 60.0° |
CAB | CBE | CAC | H16 | 176.9° | 60.0° |
CAB | CBE | CAA | H17 | 58.4° | 60.0° |
CAB | CBE | CAA | H18 | 178.4° | 60.0° |
CAB | CBE | CAA | H19 | 61.6° | 180.0° |
CBE | CAB | H20 | H21 | 120.0° | 120.0° |
CBE | CAB | H20 | H22 | 120.0° | 119.9° |
CBE | CAB | H21 | H22 | 120.0° | 120.0° |
CAA | CBE | CAC | H14 | 57.0° | 60.0° |
CAA | CBE | CAC | H15 | 177.0° | 60.0° |
CAA | CBE | CAC | H16 | 63.0° | 180.0° |
CBE | CAA | H17 | H18 | 120.0° | 120.1° |
CBE | CAA | H17 | H19 | 120.0° | 120.0° |
CBE | CAA | H18 | H19 | 120.0° | 120.0° |
CAA | CBE | CAB | H20 | 57.8° | 171.9° |
CAA | CBE | CAB | H21 | 62.1° | 51.9° |
CAA | CBE | CAB | H22 | 177.9° | 68.2° |
CBE | CAC | H14 | H15 | 120.0° | 120.0° |
CBE | CAC | H14 | H16 | 120.0° | 120.0° |
CBE | CAC | H15 | H16 | 120.0° | 120.0° |
CAC | CBE | CAA | H17 | 57.1° | 180.0° |
CAC | CBE | CAA | H18 | 63.0° | 60.0° |
CAC | CBE | CAA | H19 | 177.1° | 60.0° |
CAC | CBE | CAB | H20 | 56.4° | 51.9° |
CAC | CBE | CAB | H21 | 176.4° | 68.1° |
CAC | CBE | CAB | H22 | 63.6° | 171.8° |
NAT | CAY | CAP | CAO | 178.5° | 179.2° |
NAT | CAY | CAP | CAR | 178.0° | 180.0° |
NAT | CAY | CAO | CAQ | 178.5° | 179.7° |
NAT | CAY | CAO | H2 | 1.5° | 0.3° |
NAT | CAY | CAP | H4 | 2.0° | 0.8° |
CAY | CAP | CAR | H4 | 180.0° | 179.2° |
CAY | CAP | CAR | CAZ | 1.7° | 0.6° |
CAP | CAY | CAO | CAQ | 0.1° | 0.5° |
CAP | CAY | CAO | H2 | 179.9° | 179.4° |
CAY | CAP | CAR | H3 | 178.4° | 179.5° |
CAP | CAY | NAT | H5 | 168.4° | 35.1° |
CAR | CAP | CAY | CAO | 0.5° | 0.8° |
CAP | CAR | CAZ | H3 | 180.0° | 180.0° |
CAP | CAR | CAZ | CAQ | 2.4° | 0.0° |
CAP | CAR | CAZ | OAW | 179.9° | 179.8° |
CAY | CAO | CAQ | H2 | 180.0° | 180.0° |
CAY | CAO | CAQ | CAZ | 0.9° | 0.0° |
CAY | CAO | CAQ | H1 | 179.1° | 180.0° |
CAO | CAY | CAP | H4 | 179.5° | 180.0° |
CAO | CAY | NAT | H5 | 13.1° | 144.1° |
CAR | CAZ | CAQ | CAO | 2.0° | 0.2° |
CAR | CAZ | CAQ | OAW | 177.5° | 179.8° |
CAR | CAZ | OAW | CBF | 88.9° | 0.2° |
CAR | CAZ | CAQ | H1 | 178.0° | 179.7° |
CAZ | CAR | CAP | H4 | 178.3° | 179.7° |
CAO | CAQ | CAZ | H1 | 180.0° | 180.0° |
CAO | CAQ | CAZ | OAW | 179.5° | 180.0° |
FAG | CBF | OAW | CAZ | 58.3° | 180.0° |
FAG | CBF | OAW | FAE | 121.9° | 120.0° |
FAG | CBF | OAW | FAF | 120.4° | 119.9° |
FAG | CBF | FAE | FAF | 118.5° | 119.9° |
CAQ | CAZ | OAW | CBF | 93.6° | 180.0° |
CAZ | CAQ | CAO | H2 | 179.1° | 180.0° |
CAQ | CAZ | CAR | H3 | 177.6° | 180.0° |
CAZ | OAW | CBF | FAE | 63.5° | 60.0° |
CAZ | OAW | CBF | FAF | 178.8° | 60.1° |
OAW | CAZ | CAQ | H1 | 0.5° | 0.1° |
OAW | CAZ | CAR | H3 | 0.1° | 0.2° |
OAW | CBF | FAE | FAF | 118.4° | 120.0° |
H1 | CAQ | CAO | H2 | 0.9° | 0.0° |
H3 | CAR | CAP | H4 | 1.7° | 0.3° |
H7 | CAL | CAJ | H8 | 0.2° | 0.1° |
H8 | CAJ | CAK | H9 | 0.7° | 0.0° |
H10 | CAM | CAH | H11 | 3.5° | 0.0° |
H11 | CAH | CAI | H12 | 1.4° | 0.1° |
H12 | CAI | CAN | H13 | 0.4° | 0.0° |
H14 | CAC | H15 | H16 | 120.0° | 120.0° |
H17 | CAA | H18 | H19 | 120.0° | 120.0° |
H20 | CAB | H21 | H22 | 120.0° | 120.0° |