8OR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAL | CAN | sing | 1.53Å | 1.54Å | |
CAL | CAK | sing | 1.53Å | 1.54Å | |
CAN | CBC | sing | 1.53Å | 1.54Å | |
CBC | NAS | sing | 1.46Å | 1.48Å | |
CBC | CBB | sing | 1.53Å | 1.55Å | |
NAS | C2 | sing | 1.38Å | 1.35Å | |
CAK | CAM | sing | 1.53Å | 1.54Å | |
C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
CAM | CBB | sing | 1.53Å | 1.56Å | |
N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
CBB | NAB | sing | 1.47Å | 1.49Å | |
N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
CAA | SBD | sing | 1.81Å | 1.78Å | |
C4 | CAJ | sing | 1.46Å | 1.40Å | |
C4 | C5 | doub | 1.42Å | 1.41Å | Aromatic |
CAJ | CAO | doub | 1.35Å | 1.39Å | |
CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAV | sing | 1.38Å | 1.38Å | Aromatic |
CAF | CAU | sing | 1.39Å | 1.41Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
C6 | NAR | sing | 1.38Å | 1.36Å | |
C5 | CAY | sing | 1.46Å | 1.42Å | |
OAE | SBD | doub | 1.42Å | 1.51Å | |
CAO | NAT | sing | 1.36Å | 1.40Å | |
SBD | CAV | sing | 1.76Å | 1.76Å | |
SBD | OAD | doub | 1.42Å | 1.49Å | |
CAU | NAR | sing | 1.40Å | 1.36Å | |
CAU | CAG | doub | 1.39Å | 1.41Å | Aromatic |
CAV | CAI | doub | 1.38Å | 1.40Å | Aromatic |
CAY | NAT | sing | 1.35Å | 1.38Å | |
CAY | OAC | doub | 1.22Å | 1.23Å | |
CAI | CAG | sing | 1.38Å | 1.40Å | Aromatic |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAI | H4 | sing | 1.08Å | 1.08Å | |
CAG | H5 | sing | 1.08Å | 1.08Å | |
CAH | H6 | sing | 1.08Å | 1.08Å | |
CAF | H7 | sing | 1.08Å | 1.08Å | |
NAR | H8 | sing | 0.97Å | 1.00Å | |
NAT | H9 | sing | 0.97Å | 1.00Å | |
CAO | H10 | sing | 1.08Å | 1.08Å | |
CAJ | H11 | sing | 1.08Å | 1.08Å | |
NAS | H12 | sing | 0.97Å | 1.00Å | |
CBC | H13 | sing | 1.09Å | 1.10Å | |
CAN | H14 | sing | 1.09Å | 1.10Å | |
CAN | H15 | sing | 1.09Å | 1.10Å | |
CAL | H16 | sing | 1.09Å | 1.10Å | |
CAL | H17 | sing | 1.09Å | 1.10Å | |
CAK | H18 | sing | 1.09Å | 1.10Å | |
CAK | H19 | sing | 1.09Å | 1.10Å | |
CAM | H20 | sing | 1.09Å | 1.10Å | |
CAM | H21 | sing | 1.09Å | 1.10Å | |
CBB | H22 | sing | 1.09Å | 1.10Å | |
NAB | H23 | sing | 1.01Å | 1.00Å | |
NAB | H24 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAN | CAL | CAK | 110.6° | 109.5° |
CAL | CAN | CBC | 109.8° | 109.4° |
CAL | CAN | H14 | 109.4° | 109.5° |
CAL | CAN | H15 | 109.4° | 109.5° |
CAN | CAL | H16 | 109.2° | 109.5° |
CAN | CAL | H17 | 109.2° | 109.4° |
CAL | CAK | CAM | 112.3° | 109.5° |
CAK | CAL | H16 | 109.2° | 109.5° |
CAK | CAL | H17 | 109.2° | 109.4° |
CAL | CAK | H18 | 108.8° | 109.5° |
CAL | CAK | H19 | 108.8° | 109.6° |
CAN | CBC | NAS | 110.9° | 109.5° |
CAN | CBC | CBB | 112.5° | 109.4° |
CAN | CBC | H13 | 105.7° | 109.5° |
CBC | CAN | H14 | 109.4° | 109.5° |
CBC | CAN | H15 | 109.4° | 109.4° |
NAS | CBC | CBB | 115.3° | 109.5° |
CBC | NAS | C2 | 128.1° | 120.0° |
CBC | NAS | H12 | 104.6° | 120.1° |
NAS | CBC | H13 | 106.2° | 109.5° |
CBC | CBB | CAM | 109.6° | 109.5° |
CBC | CBB | NAB | 112.9° | 109.4° |
CBB | CBC | H13 | 105.5° | 109.5° |
CBC | CBB | H22 | 108.1° | 109.5° |
NAS | C2 | N3 | 115.4° | 118.6° |
NAS | C2 | N1 | 124.7° | 118.7° |
C2 | NAS | H12 | 104.6° | 119.9° |
CAK | CAM | CBB | 111.9° | 109.5° |
CAM | CAK | H18 | 108.8° | 109.4° |
CAM | CAK | H19 | 108.8° | 109.4° |
CAK | CAM | H20 | 108.9° | 109.5° |
CAK | CAM | H21 | 108.8° | 109.5° |
N3 | C2 | N1 | 119.9° | 122.7° |
C2 | N3 | C4 | 122.4° | 120.2° |
C2 | N1 | C6 | 121.4° | 121.3° |
CAM | CBB | NAB | 109.0° | 109.5° |
CBB | CAM | H20 | 108.9° | 109.5° |
CBB | CAM | H21 | 108.9° | 109.4° |
CAM | CBB | H22 | 108.1° | 109.5° |
N3 | C4 | CAJ | 118.1° | 122.7° |
N3 | C4 | C5 | 119.7° | 119.1° |
NAB | CBB | H22 | 109.0° | 109.4° |
CBB | NAB | H23 | 109.5° | 111.0° |
CBB | NAB | H24 | 109.4° | 111.0° |
N1 | C6 | C5 | 118.5° | 118.2° |
N1 | C6 | NAR | 122.3° | 120.9° |
CAA | SBD | OAE | 110.6° | 110.5° |
CAA | SBD | CAV | 108.7° | 104.5° |
CAA | SBD | OAD | 108.3° | 110.5° |
SBD | CAA | H1 | 109.5° | 109.5° |
SBD | CAA | H2 | 109.5° | 109.5° |
SBD | CAA | H3 | 109.5° | 109.5° |
CAJ | C4 | C5 | 122.2° | 118.2° |
C4 | CAJ | CAO | 118.0° | 119.2° |
C4 | CAJ | H11 | 121.0° | 120.4° |
C4 | C5 | C6 | 118.1° | 118.6° |
C4 | C5 | CAY | 118.4° | 118.6° |
CAJ | CAO | NAT | 120.9° | 122.5° |
CAJ | CAO | H10 | 119.5° | 118.7° |
CAO | CAJ | H11 | 120.9° | 120.4° |
CAF | CAH | CAV | 119.1° | 120.1° |
CAH | CAF | CAU | 121.7° | 119.9° |
CAF | CAH | H6 | 120.5° | 120.0° |
CAH | CAF | H7 | 119.1° | 120.1° |
CAH | CAV | SBD | 117.8° | 119.9° |
CAH | CAV | CAI | 121.0° | 120.1° |
CAV | CAH | H6 | 120.4° | 119.9° |
CAF | CAU | NAR | 124.6° | 120.1° |
CAF | CAU | CAG | 118.1° | 119.9° |
CAU | CAF | H7 | 119.1° | 120.0° |
C5 | C6 | NAR | 119.1° | 120.9° |
C6 | C5 | CAY | 123.6° | 122.8° |
C6 | NAR | CAU | 129.2° | 120.0° |
C6 | NAR | H8 | 115.4° | 120.0° |
C5 | CAY | NAT | 119.3° | 119.2° |
C5 | CAY | OAC | 122.2° | 120.5° |
OAE | SBD | CAV | 107.6° | 104.3° |
OAE | SBD | OAD | 113.0° | 121.0° |
CAO | NAT | CAY | 121.2° | 122.2° |
CAO | NAT | H9 | 119.4° | 118.9° |
NAT | CAO | H10 | 119.6° | 118.8° |
CAV | SBD | OAD | 108.6° | 104.3° |
SBD | CAV | CAI | 121.2° | 119.9° |
NAR | CAU | CAG | 117.3° | 120.1° |
CAU | NAR | H8 | 115.4° | 120.0° |
CAU | CAG | CAI | 120.2° | 119.9° |
CAU | CAG | H5 | 119.8° | 120.0° |
CAV | CAI | CAG | 119.8° | 120.1° |
CAV | CAI | H4 | 120.1° | 120.0° |
NAT | CAY | OAC | 118.5° | 120.4° |
CAY | NAT | H9 | 119.4° | 118.9° |
CAG | CAI | H4 | 120.1° | 119.9° |
CAI | CAG | H5 | 119.9° | 120.0° |
H1 | CAA | H2 | 109.5° | 109.5° |
H1 | CAA | H3 | 109.5° | 109.4° |
H2 | CAA | H3 | 109.5° | 109.5° |
H14 | CAN | H15 | 109.5° | 109.5° |
H16 | CAL | H17 | 109.5° | 109.5° |
H18 | CAK | H19 | 109.4° | 109.4° |
H20 | CAM | H21 | 109.4° | 109.5° |
H23 | NAB | H24 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAN | CAL | CAK | H16 | 120.2° | 120.0° |
CAN | CAL | CAK | H17 | 120.1° | 119.9° |
CAL | CAN | CBC | H14 | 120.0° | 120.0° |
CAL | CAN | CBC | H15 | 120.0° | 120.0° |
CAL | CAN | CBC | NAS | 170.9° | 180.0° |
CAL | CAN | CBC | CBB | 58.3° | 60.0° |
CAN | CAL | CAK | CAM | 56.2° | 60.1° |
CAL | CAN | CBC | H13 | 56.2° | 60.0° |
CAL | CAN | H14 | H15 | 119.8° | 120.1° |
CAN | CAL | H16 | H17 | 119.5° | 120.0° |
CAN | CAL | CAK | H18 | 176.6° | 180.0° |
CAN | CAL | CAK | H19 | 64.2° | 60.0° |
CAK | CAL | CAN | CBC | 57.4° | 60.0° |
CAL | CAK | CAM | H18 | 120.4° | 120.0° |
CAL | CAK | CAM | H19 | 120.4° | 120.1° |
CAL | CAK | CAM | CBB | 54.2° | 60.0° |
CAK | CAL | CAN | H14 | 62.7° | 180.0° |
CAK | CAL | CAN | H15 | 177.5° | 59.9° |
CAK | CAL | H16 | H17 | 119.5° | 120.0° |
CAL | CAK | H18 | H19 | 118.7° | 120.1° |
CAL | CAK | CAM | H20 | 66.2° | 60.0° |
CAL | CAK | CAM | H21 | 174.6° | 180.0° |
CAN | CBC | NAS | CBB | 129.3° | 120.0° |
CAN | CBC | NAS | H13 | 114.3° | 120.0° |
CAN | CBC | CBB | H13 | 114.7° | 120.0° |
CAN | CBC | NAS | C2 | 69.0° | 85.0° |
CAN | CBC | CBB | CAM | 55.5° | 60.0° |
CAN | CBC | CBB | NAB | 177.2° | 180.0° |
CAN | CBC | NAS | H12 | 53.4° | 95.0° |
CBC | CAN | H14 | H15 | 119.9° | 120.0° |
CBC | CAN | CAL | H16 | 62.8° | 60.0° |
CBC | CAN | CAL | H17 | 177.6° | 180.0° |
CAN | CBC | CBB | H22 | 62.2° | 60.1° |
NAS | CBC | CBB | H13 | 116.8° | 120.0° |
CBC | NAS | C2 | H12 | 122.5° | 180.0° |
CBC | NAS | C2 | N3 | 157.7° | 0.0° |
CBC | NAS | C2 | N1 | 24.3° | 179.4° |
NAS | CBC | CBB | CAM | 176.0° | 180.0° |
NAS | CBC | CBB | NAB | 54.3° | 60.0° |
NAS | CBC | CAN | H14 | 69.1° | 60.0° |
NAS | CBC | CAN | H15 | 50.8° | 60.0° |
NAS | CBC | CBB | H22 | 66.3° | 59.9° |
CBB | CBC | NAS | C2 | 60.3° | 155.0° |
CBC | CBB | CAM | CAK | 52.5° | 60.0° |
CBC | CBB | CAM | NAB | 124.0° | 120.0° |
CBC | CBB | CAM | H22 | 117.6° | 120.1° |
CBC | CBB | NAB | H22 | 120.1° | 120.0° |
CBB | CBC | NAS | H12 | 177.3° | 25.0° |
CBB | CBC | CAN | H14 | 61.7° | 180.0° |
CBB | CBC | CAN | H15 | 178.4° | 60.0° |
CBC | CBB | CAM | H20 | 67.9° | 60.0° |
CBC | CBB | CAM | H21 | 172.9° | 180.0° |
CBC | CBB | NAB | H23 | 180.0° | 180.0° |
CBC | CBB | NAB | H24 | 60.0° | 56.0° |
NAS | C2 | N3 | N1 | 178.1° | 179.4° |
NAS | C2 | N3 | C4 | 179.9° | 180.0° |
NAS | C2 | N1 | C6 | 179.2° | 179.7° |
C2 | NAS | CBC | H13 | 176.7° | 35.0° |
CAK | CAM | CBB | H20 | 120.4° | 120.0° |
CAK | CAM | CBB | H21 | 120.4° | 120.0° |
CAK | CAM | CBB | NAB | 176.6° | 180.0° |
CAM | CAK | CAL | H16 | 64.0° | 60.0° |
CAM | CAK | CAL | H17 | 176.3° | 180.0° |
CAM | CAK | H18 | H19 | 118.7° | 119.9° |
CAK | CAM | H20 | H21 | 118.8° | 120.1° |
CAK | CAM | CBB | H22 | 65.1° | 60.0° |
N3 | C2 | N1 | C6 | 1.3° | 0.3° |
C2 | N3 | C4 | CAJ | 178.6° | 179.7° |
C2 | N3 | C4 | C5 | 1.2° | 0.5° |
N3 | C2 | NAS | H12 | 79.8° | 180.0° |
N1 | C2 | N3 | C4 | 2.0° | 0.6° |
C2 | N1 | C6 | C5 | 0.2° | 0.1° |
C2 | N1 | C6 | NAR | 178.9° | 180.0° |
N1 | C2 | NAS | H12 | 98.1° | 0.6° |
CAM | CBB | NAB | H22 | 117.8° | 120.0° |
CAM | CBB | CBC | H13 | 59.2° | 60.0° |
CBB | CAM | CAK | H18 | 174.6° | 180.0° |
CBB | CAM | CAK | H19 | 66.2° | 60.1° |
CBB | CAM | H20 | H21 | 118.9° | 120.0° |
CAM | CBB | NAB | H23 | 57.9° | 60.0° |
CAM | CBB | NAB | H24 | 177.9° | 176.0° |
N3 | C4 | CAJ | C5 | 179.8° | 179.7° |
N3 | C4 | CAJ | CAO | 179.8° | 179.7° |
N3 | C4 | C5 | C6 | 0.4° | 0.3° |
N3 | C4 | C5 | CAY | 179.8° | 179.7° |
N3 | C4 | CAJ | H11 | 0.2° | 0.2° |
NAB | CBB | CBC | H13 | 62.5° | 60.0° |
NAB | CBB | CAM | H20 | 56.2° | 60.0° |
NAB | CBB | CAM | H21 | 63.1° | 60.0° |
CBB | NAB | H23 | H24 | 120.0° | 124.0° |
N1 | C6 | C5 | C4 | 1.0° | 0.0° |
N1 | C6 | C5 | NAR | 178.7° | 179.9° |
N1 | C6 | C5 | CAY | 179.2° | 179.9° |
N1 | C6 | NAR | CAU | 1.5° | 5.7° |
N1 | C6 | NAR | H8 | 178.5° | 174.3° |
CAA | SBD | CAV | CAH | 92.2° | 90.3° |
CAA | SBD | OAE | CAV | 118.6° | 111.8° |
CAA | SBD | OAE | OAD | 121.6° | 131.5° |
CAA | SBD | CAV | OAD | 117.6° | 116.0° |
CAA | SBD | CAV | CAI | 87.8° | 90.0° |
SBD | CAA | H1 | H2 | 120.0° | 120.1° |
SBD | CAA | H1 | H3 | 120.0° | 120.0° |
SBD | CAA | H2 | H3 | 120.0° | 120.0° |
C4 | CAJ | CAO | H11 | 180.0° | 179.9° |
CAJ | C4 | C5 | C6 | 179.9° | 180.0° |
CAJ | C4 | C5 | CAY | 0.1° | 0.0° |
C4 | CAJ | CAO | NAT | 0.3° | 0.0° |
C4 | CAJ | CAO | H10 | 179.6° | 179.9° |
C5 | C4 | CAJ | CAO | 0.0° | 0.0° |
C4 | C5 | C6 | CAY | 179.8° | 180.0° |
C4 | C5 | C6 | NAR | 179.7° | 180.0° |
C4 | C5 | CAY | NAT | 0.2° | 0.0° |
C4 | C5 | CAY | OAC | 179.5° | 180.0° |
C5 | C4 | CAJ | H11 | 180.0° | 180.0° |
CAJ | CAO | NAT | H10 | 180.0° | 179.9° |
CAJ | CAO | NAT | CAY | 0.6° | 0.0° |
CAJ | CAO | NAT | H9 | 179.4° | 180.0° |
CAF | CAH | CAV | H6 | 180.0° | 180.0° |
CAH | CAF | CAU | H7 | 180.0° | 180.0° |
CAF | CAH | CAV | SBD | 179.6° | 180.0° |
CAH | CAF | CAU | NAR | 179.5° | 180.0° |
CAH | CAF | CAU | CAG | 0.4° | 0.4° |
CAF | CAH | CAV | CAI | 0.4° | 0.3° |
CAV | CAH | CAF | CAU | 0.3° | 0.0° |
CAH | CAV | SBD | OAE | 27.6° | 25.8° |
CAH | CAV | SBD | CAI | 180.0° | 179.7° |
CAH | CAV | SBD | OAD | 150.2° | 153.6° |
CAH | CAV | CAI | CAG | 0.6° | 0.3° |
CAH | CAV | CAI | H4 | 179.4° | 179.7° |
CAV | CAH | CAF | H7 | 179.7° | 180.0° |
CAF | CAU | NAR | C6 | 2.8° | 147.4° |
CAF | CAU | NAR | CAG | 179.1° | 179.6° |
CAF | CAU | CAG | CAI | 0.6° | 0.4° |
CAF | CAU | CAG | H5 | 179.4° | 179.7° |
CAU | CAF | CAH | H6 | 179.7° | 180.0° |
CAF | CAU | NAR | H8 | 177.2° | 32.6° |
C5 | C6 | NAR | CAU | 179.9° | 174.4° |
C6 | C5 | CAY | NAT | 179.6° | 180.0° |
C6 | C5 | CAY | OAC | 0.7° | 0.0° |
C5 | C6 | NAR | H8 | 0.1° | 5.7° |
NAR | C6 | C5 | CAY | 0.5° | 0.0° |
C6 | NAR | CAU | H8 | 180.0° | 179.9° |
C6 | NAR | CAU | CAG | 178.1° | 33.0° |
C5 | CAY | NAT | CAO | 0.5° | 0.0° |
C5 | CAY | NAT | OAC | 179.7° | 180.0° |
C5 | CAY | NAT | H9 | 179.5° | 180.0° |
OAE | SBD | CAV | OAD | 122.6° | 127.9° |
OAE | SBD | CAV | CAI | 152.4° | 153.9° |
OAE | SBD | CAA | H1 | 180.0° | 51.7° |
OAE | SBD | CAA | H2 | 60.0° | 68.4° |
OAE | SBD | CAA | H3 | 60.0° | 171.6° |
CAO | NAT | CAY | H9 | 180.0° | 180.0° |
CAO | NAT | CAY | OAC | 179.2° | 180.0° |
NAT | CAO | CAJ | H11 | 179.7° | 180.0° |
SBD | CAV | CAI | CAG | 179.4° | 180.0° |
CAV | SBD | CAA | H1 | 62.1° | 60.0° |
CAV | SBD | CAA | H2 | 178.0° | 180.0° |
CAV | SBD | CAA | H3 | 58.0° | 59.9° |
SBD | CAV | CAI | H4 | 0.6° | 0.0° |
SBD | CAV | CAH | H6 | 0.4° | 0.0° |
OAD | SBD | CAV | CAI | 29.8° | 26.1° |
OAD | SBD | CAA | H1 | 55.7° | 171.6° |
OAD | SBD | CAA | H2 | 64.3° | 68.4° |
OAD | SBD | CAA | H3 | 175.7° | 51.7° |
NAR | CAU | CAG | CAI | 179.8° | 180.0° |
NAR | CAU | CAG | H5 | 0.2° | 0.1° |
NAR | CAU | CAF | H7 | 0.5° | 0.0° |
CAU | CAG | CAI | CAV | 0.7° | 0.1° |
CAU | CAG | CAI | H5 | 180.0° | 179.9° |
CAU | CAG | CAI | H4 | 179.3° | 179.9° |
CAG | CAU | CAF | H7 | 179.6° | 179.6° |
CAG | CAU | NAR | H8 | 1.9° | 147.1° |
CAV | CAI | CAG | H4 | 180.0° | 180.0° |
CAV | CAI | CAG | H5 | 179.3° | 180.0° |
CAI | CAV | CAH | H6 | 179.7° | 179.7° |
CAY | NAT | CAO | H10 | 179.4° | 179.9° |
OAC | CAY | NAT | H9 | 0.8° | 0.0° |
H1 | CAA | H2 | H3 | 120.0° | 119.9° |
H4 | CAI | CAG | H5 | 0.7° | 0.1° |
H6 | CAH | CAF | H7 | 0.2° | 0.0° |
H9 | NAT | CAO | H10 | 0.6° | 0.1° |
H10 | CAO | CAJ | H11 | 0.3° | 0.1° |
H12 | NAS | CBC | H13 | 60.9° | 145.0° |
H13 | CBC | CAN | H14 | 176.3° | 60.0° |
H13 | CBC | CAN | H15 | 63.8° | 180.0° |
H13 | CBC | CBB | H22 | 176.9° | 180.0° |
H14 | CAN | CAL | H16 | 177.2° | 60.0° |
H14 | CAN | CAL | H17 | 57.5° | 60.0° |
H15 | CAN | CAL | H16 | 57.3° | 180.0° |
H15 | CAN | CAL | H17 | 62.4° | 60.0° |
H16 | CAL | CAK | H18 | 56.5° | 60.0° |
H16 | CAL | CAK | H19 | 175.6° | 180.0° |
H17 | CAL | CAK | H18 | 63.2° | 60.0° |
H17 | CAL | CAK | H19 | 55.9° | 60.0° |
H18 | CAK | CAM | H20 | 54.2° | 60.0° |
H18 | CAK | CAM | H21 | 65.0° | 60.0° |
H19 | CAK | CAM | H20 | 173.4° | 179.9° |
H19 | CAK | CAM | H21 | 54.2° | 59.9° |
H20 | CAM | CBB | H22 | 174.5° | 179.9° |
H21 | CAM | CBB | H22 | 55.3° | 60.0° |
H22 | CBB | NAB | H23 | 59.9° | 60.0° |
H22 | CBB | NAB | H24 | 60.1° | 64.0° |