9O5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAH | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAH | CAI | sing | 1.38Å | 1.39Å | Aromatic |
CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
CAF | CAK | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | CAK | sing | 1.38Å | 1.40Å | Aromatic |
CAK | CAR | sing | 1.51Å | 1.44Å | |
CAR | CAS | sing | 1.53Å | 1.42Å | |
CAS | NAT | sing | 1.46Å | 1.43Å | |
NAT | C6 | sing | 1.38Å | 1.33Å | |
CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
CAM | CAN | sing | 1.38Å | 1.39Å | Aromatic |
CAL | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
CAN | CAO | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.42Å | 1.38Å | Aromatic |
CAQ | C2 | sing | 1.48Å | 1.38Å | |
CAQ | CAP | doub | 1.39Å | 1.40Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
CAO | CAP | sing | 1.38Å | 1.40Å | Aromatic |
CAO | CAE | sing | 1.51Å | 1.46Å | |
C5 | CAZ | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C4 | doub | 1.42Å | 1.41Å | Aromatic |
CAZ | CBE | doub | 1.36Å | 1.39Å | Aromatic |
CAE | CAD | sing | 1.53Å | 1.51Å | |
N3 | C4 | sing | 1.34Å | 1.32Å | Aromatic |
CAD | CAC | sing | 1.51Å | 1.52Å | |
C4 | CBC | sing | 1.40Å | 1.38Å | Aromatic |
OAA | CAC | doub | 1.21Å | 1.24Å | |
CBE | CBD | sing | 1.40Å | 1.42Å | Aromatic |
CAC | CAB | sing | 1.51Å | 1.50Å | |
CBC | CBD | doub | 1.38Å | 1.40Å | Aromatic |
CBD | NAU | sing | 1.39Å | 1.34Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAB | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAE | H6 | sing | 1.09Å | 1.10Å | |
CAE | H7 | sing | 1.09Å | 1.10Å | |
CAP | H8 | sing | 1.08Å | 1.08Å | |
CAN | H9 | sing | 1.08Å | 1.08Å | |
CAM | H10 | sing | 1.08Å | 1.08Å | |
CAL | H11 | sing | 1.08Å | 1.08Å | |
CBC | H12 | sing | 1.08Å | 1.08Å | |
NAU | H13 | sing | 0.97Å | 1.00Å | |
NAU | H14 | sing | 0.97Å | 1.00Å | |
CBE | H15 | sing | 1.08Å | 1.08Å | |
CAZ | H16 | sing | 1.08Å | 1.08Å | |
NAT | H17 | sing | 0.97Å | 1.00Å | |
CAS | H18 | sing | 1.09Å | 1.10Å | |
CAS | H19 | sing | 1.09Å | 1.10Å | |
CAR | H20 | sing | 1.09Å | 1.10Å | |
CAR | H21 | sing | 1.09Å | 1.10Å | |
CAF | H22 | sing | 1.08Å | 1.08Å | |
CAG | H23 | sing | 1.08Å | 1.08Å | |
CAH | H24 | sing | 1.08Å | 1.08Å | |
CAI | H25 | sing | 1.08Å | 1.08Å | |
CAJ | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAG | CAH | CAI | 120.0° | 120.0° |
CAH | CAG | CAF | 119.8° | 120.0° |
CAH | CAG | H23 | 120.1° | 120.0° |
CAG | CAH | H24 | 120.0° | 120.0° |
CAH | CAI | CAJ | 120.5° | 120.0° |
CAI | CAH | H24 | 120.0° | 120.0° |
CAH | CAI | H25 | 119.8° | 120.0° |
CAG | CAF | CAK | 120.2° | 120.0° |
CAG | CAF | H22 | 119.9° | 120.0° |
CAF | CAG | H23 | 120.1° | 120.0° |
CAI | CAJ | CAK | 119.8° | 120.0° |
CAJ | CAI | H25 | 119.7° | 120.0° |
CAI | CAJ | H26 | 120.1° | 120.0° |
CAF | CAK | CAJ | 119.8° | 120.0° |
CAF | CAK | CAR | 114.9° | 120.0° |
CAK | CAF | H22 | 119.9° | 120.0° |
CAJ | CAK | CAR | 125.0° | 120.0° |
CAK | CAJ | H26 | 120.1° | 120.0° |
CAK | CAR | CAS | 111.8° | 109.4° |
CAK | CAR | H20 | 108.9° | 109.5° |
CAK | CAR | H21 | 108.9° | 109.5° |
CAR | CAS | NAT | 110.3° | 109.5° |
CAR | CAS | H18 | 109.3° | 109.5° |
CAR | CAS | H19 | 109.2° | 109.5° |
CAS | CAR | H20 | 108.9° | 109.5° |
CAS | CAR | H21 | 108.9° | 109.5° |
CAS | NAT | C6 | 114.0° | 120.0° |
CAS | NAT | H17 | 108.3° | 120.0° |
NAT | CAS | H18 | 109.3° | 109.5° |
NAT | CAS | H19 | 109.3° | 109.5° |
NAT | C6 | N1 | 117.1° | 120.8° |
NAT | C6 | C5 | 121.6° | 120.8° |
C6 | NAT | H17 | 108.3° | 120.0° |
CAL | CAM | CAN | 122.1° | 120.1° |
CAM | CAL | CAQ | 119.1° | 119.9° |
CAL | CAM | H10 | 119.0° | 119.9° |
CAM | CAL | H11 | 120.4° | 120.1° |
CAM | CAN | CAO | 119.4° | 120.3° |
CAM | CAN | H9 | 120.3° | 119.8° |
CAN | CAM | H10 | 119.0° | 119.9° |
CAL | CAQ | C2 | 115.8° | 120.2° |
CAL | CAQ | CAP | 119.0° | 119.7° |
CAQ | CAL | H11 | 120.5° | 120.0° |
C6 | N1 | C2 | 120.6° | 121.4° |
N1 | C6 | C5 | 121.3° | 118.4° |
N1 | C2 | CAQ | 116.9° | 118.6° |
N1 | C2 | N3 | 120.0° | 122.7° |
CAN | CAO | CAP | 118.5° | 120.1° |
CAN | CAO | CAE | 118.6° | 120.0° |
CAO | CAN | H9 | 120.3° | 119.9° |
C6 | C5 | CAZ | 123.6° | 121.9° |
C6 | C5 | C4 | 116.4° | 118.3° |
C2 | CAQ | CAP | 125.1° | 120.1° |
CAQ | C2 | N3 | 123.0° | 118.7° |
CAQ | CAP | CAO | 121.9° | 119.9° |
CAQ | CAP | H8 | 119.1° | 120.1° |
C2 | N3 | C4 | 121.1° | 120.4° |
CAP | CAO | CAE | 122.9° | 119.9° |
CAO | CAP | H8 | 119.1° | 120.1° |
CAO | CAE | CAD | 113.0° | 109.5° |
CAO | CAE | H6 | 108.6° | 109.5° |
CAO | CAE | H7 | 108.6° | 109.4° |
CAZ | C5 | C4 | 119.9° | 119.9° |
C5 | CAZ | CBE | 120.2° | 119.8° |
C5 | CAZ | H16 | 119.9° | 120.1° |
C5 | C4 | N3 | 120.5° | 118.8° |
C5 | C4 | CBC | 119.9° | 119.4° |
CAZ | CBE | CBD | 119.3° | 120.8° |
CAZ | CBE | H15 | 120.3° | 119.6° |
CBE | CAZ | H16 | 119.9° | 120.1° |
CAE | CAD | CAC | 113.0° | 109.5° |
CAE | CAD | H4 | 108.6° | 109.5° |
CAE | CAD | H5 | 108.6° | 109.4° |
CAD | CAE | H6 | 108.6° | 109.5° |
CAD | CAE | H7 | 108.6° | 109.5° |
N3 | C4 | CBC | 119.5° | 121.8° |
CAD | CAC | OAA | 124.0° | 120.0° |
CAD | CAC | CAB | 114.5° | 120.0° |
CAC | CAD | H4 | 108.6° | 109.5° |
CAC | CAD | H5 | 108.6° | 109.5° |
C4 | CBC | CBD | 120.3° | 119.4° |
C4 | CBC | H12 | 119.8° | 120.3° |
OAA | CAC | CAB | 121.5° | 120.0° |
CBE | CBD | CBC | 120.3° | 120.7° |
CBE | CBD | NAU | 120.9° | 119.6° |
CBD | CBE | H15 | 120.3° | 119.6° |
CAC | CAB | H1 | 109.5° | 109.5° |
CAC | CAB | H2 | 109.5° | 109.4° |
CAC | CAB | H3 | 109.5° | 109.4° |
CBC | CBD | NAU | 118.8° | 119.7° |
CBD | CBC | H12 | 119.8° | 120.3° |
CBD | NAU | H13 | 109.5° | 120.0° |
CBD | NAU | H14 | 109.5° | 120.1° |
H1 | CAB | H2 | 109.4° | 109.5° |
H1 | CAB | H3 | 109.5° | 109.5° |
H2 | CAB | H3 | 109.4° | 109.5° |
H4 | CAD | H5 | 109.5° | 109.5° |
H6 | CAE | H7 | 109.5° | 109.5° |
H13 | NAU | H14 | 109.5° | 120.0° |
H18 | CAS | H19 | 109.4° | 109.5° |
H20 | CAR | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAG | CAH | CAI | H24 | 180.0° | 180.0° |
CAH | CAG | CAF | H23 | 180.0° | 179.9° |
CAG | CAH | CAI | CAJ | 0.8° | 0.3° |
CAH | CAG | CAF | CAK | 0.6° | 0.1° |
CAH | CAG | CAF | H22 | 179.4° | 179.9° |
CAG | CAH | CAI | H25 | 179.2° | 180.0° |
CAI | CAH | CAG | CAF | 0.4° | 0.0° |
CAH | CAI | CAJ | H25 | 180.0° | 179.7° |
CAH | CAI | CAJ | CAK | 1.8° | 0.6° |
CAI | CAH | CAG | H23 | 179.6° | 180.0° |
CAH | CAI | CAJ | H26 | 178.2° | 180.0° |
CAG | CAF | CAK | H22 | 180.0° | 179.9° |
CAG | CAF | CAK | CAJ | 0.4° | 0.4° |
CAG | CAF | CAK | CAR | 175.0° | 180.0° |
CAF | CAG | CAH | H24 | 179.6° | 180.0° |
CAI | CAJ | CAK | CAF | 1.5° | 0.7° |
CAI | CAJ | CAK | H26 | 180.0° | 179.3° |
CAI | CAJ | CAK | CAR | 175.6° | 179.7° |
CAJ | CAI | CAH | H24 | 179.2° | 179.7° |
CAF | CAK | CAJ | CAR | 174.0° | 179.6° |
CAF | CAK | CAR | CAS | 73.7° | 90.1° |
CAF | CAK | CAR | H20 | 166.0° | 29.9° |
CAF | CAK | CAR | H21 | 46.6° | 150.0° |
CAK | CAF | CAG | H23 | 179.4° | 180.0° |
CAF | CAK | CAJ | H26 | 178.5° | 180.0° |
CAJ | CAK | CAR | CAS | 112.0° | 90.3° |
CAJ | CAK | CAR | H20 | 8.3° | 149.7° |
CAJ | CAK | CAR | H21 | 127.7° | 29.7° |
CAJ | CAK | CAF | H22 | 179.6° | 179.7° |
CAK | CAJ | CAI | H25 | 178.2° | 179.7° |
CAK | CAR | CAS | H20 | 120.3° | 120.0° |
CAK | CAR | CAS | H21 | 120.4° | 120.0° |
CAK | CAR | CAS | NAT | 179.3° | 180.0° |
CAK | CAR | CAS | H18 | 59.2° | 60.0° |
CAK | CAR | CAS | H19 | 60.6° | 60.0° |
CAK | CAR | H20 | H21 | 119.0° | 120.0° |
CAR | CAK | CAF | H22 | 5.0° | 0.1° |
CAR | CAK | CAJ | H26 | 4.4° | 0.4° |
CAR | CAS | NAT | H18 | 120.2° | 120.0° |
CAR | CAS | NAT | H19 | 120.1° | 120.0° |
CAR | CAS | NAT | C6 | 158.4° | 180.0° |
CAR | CAS | NAT | H17 | 37.7° | 0.0° |
CAR | CAS | H18 | H19 | 119.6° | 120.0° |
CAS | CAR | H20 | H21 | 118.9° | 120.0° |
CAS | NAT | C6 | H17 | 120.7° | 180.0° |
CAS | NAT | C6 | N1 | 29.3° | 0.0° |
CAS | NAT | C6 | C5 | 149.3° | 180.0° |
NAT | CAS | H18 | H19 | 119.6° | 120.0° |
NAT | CAS | CAR | H20 | 60.4° | 60.0° |
NAT | CAS | CAR | H21 | 59.0° | 60.0° |
NAT | C6 | N1 | C5 | 178.6° | 180.0° |
NAT | C6 | N1 | C2 | 178.9° | 180.0° |
NAT | C6 | C5 | CAZ | 1.0° | 0.0° |
NAT | C6 | C5 | C4 | 178.2° | 180.0° |
C6 | NAT | CAS | H18 | 81.5° | 60.0° |
C6 | NAT | CAS | H19 | 38.2° | 60.0° |
CAL | CAM | CAN | H10 | 180.0° | 179.7° |
CAM | CAL | CAQ | H11 | 180.0° | 179.7° |
CAL | CAM | CAN | CAO | 0.5° | 0.0° |
CAM | CAL | CAQ | C2 | 178.5° | 180.0° |
CAM | CAL | CAQ | CAP | 2.2° | 0.5° |
CAL | CAM | CAN | H9 | 179.5° | 179.9° |
CAN | CAM | CAL | CAQ | 0.8° | 0.3° |
CAM | CAN | CAO | H9 | 180.0° | 179.9° |
CAM | CAN | CAO | CAP | 0.4° | 0.1° |
CAM | CAN | CAO | CAE | 177.3° | 179.7° |
CAN | CAM | CAL | H11 | 179.1° | 179.9° |
CAL | CAQ | C2 | N1 | 17.0° | 0.0° |
CAL | CAQ | C2 | CAP | 176.0° | 179.5° |
CAL | CAQ | C2 | N3 | 160.7° | 179.7° |
CAL | CAQ | CAP | CAO | 2.4° | 0.5° |
CAL | CAQ | CAP | H8 | 177.6° | 179.4° |
CAQ | CAL | CAM | H10 | 179.1° | 180.0° |
C6 | N1 | C2 | CAQ | 176.1° | 180.0° |
C6 | N1 | C2 | N3 | 1.6° | 0.3° |
N1 | C6 | C5 | CAZ | 177.6° | 180.0° |
N1 | C6 | C5 | C4 | 0.4° | 0.0° |
N1 | C6 | NAT | H17 | 150.0° | 180.0° |
C2 | N1 | C6 | C5 | 0.2° | 0.0° |
N1 | C2 | CAQ | N3 | 177.7° | 179.7° |
N1 | C2 | CAQ | CAP | 167.0° | 179.5° |
N1 | C2 | N3 | C4 | 2.3° | 0.6° |
CAN | CAO | CAP | CAQ | 1.1° | 0.2° |
CAN | CAO | CAP | CAE | 176.8° | 179.8° |
CAN | CAO | CAE | CAD | 61.0° | 90.2° |
CAN | CAO | CAE | H6 | 59.6° | 149.7° |
CAN | CAO | CAE | H7 | 178.5° | 29.8° |
CAN | CAO | CAP | H8 | 178.9° | 179.7° |
CAO | CAN | CAM | H10 | 179.5° | 179.7° |
C6 | C5 | CAZ | C4 | 177.1° | 180.0° |
C6 | C5 | CAZ | CBE | 177.9° | 180.0° |
C6 | C5 | C4 | N3 | 0.3° | 0.3° |
C6 | C5 | C4 | CBC | 178.4° | 180.0° |
C6 | C5 | CAZ | H16 | 2.1° | 0.0° |
C5 | C6 | NAT | H17 | 28.7° | 0.0° |
C2 | CAQ | CAP | CAO | 178.3° | 180.0° |
CAQ | C2 | N3 | C4 | 175.3° | 179.7° |
C2 | CAQ | CAP | H8 | 1.7° | 0.0° |
C2 | CAQ | CAL | H11 | 1.4° | 0.3° |
CAP | CAQ | C2 | N3 | 15.3° | 0.8° |
CAQ | CAP | CAO | H8 | 180.0° | 180.0° |
CAQ | CAP | CAO | CAE | 175.7° | 180.0° |
CAP | CAQ | CAL | H11 | 177.7° | 179.8° |
C2 | N3 | C4 | C5 | 1.7° | 0.5° |
C2 | N3 | C4 | CBC | 179.8° | 179.7° |
CAP | CAO | CAE | CAD | 122.3° | 90.0° |
CAP | CAO | CAE | H6 | 117.2° | 30.0° |
CAP | CAO | CAE | H7 | 1.8° | 150.0° |
CAP | CAO | CAN | H9 | 179.7° | 180.0° |
CAO | CAE | CAD | H6 | 120.5° | 120.0° |
CAO | CAE | CAD | H7 | 120.5° | 120.0° |
CAO | CAE | CAD | CAC | 53.1° | 180.0° |
CAO | CAE | CAD | H4 | 67.4° | 60.0° |
CAO | CAE | CAD | H5 | 173.6° | 60.0° |
CAO | CAE | H6 | H7 | 118.4° | 119.9° |
CAE | CAO | CAP | H8 | 4.3° | 0.0° |
CAE | CAO | CAN | H9 | 2.7° | 0.2° |
C5 | CAZ | CBE | H16 | 180.0° | 180.0° |
CAZ | C5 | C4 | N3 | 177.0° | 179.7° |
CAZ | C5 | C4 | CBC | 1.1° | 0.0° |
C5 | CAZ | CBE | CBD | 0.1° | 0.1° |
C5 | CAZ | CBE | H15 | 179.9° | 180.0° |
C4 | C5 | CAZ | CBE | 0.9° | 0.1° |
C5 | C4 | N3 | CBC | 178.1° | 179.7° |
C5 | C4 | CBC | CBD | 0.6° | 0.1° |
C5 | C4 | CBC | H12 | 179.4° | 180.0° |
C4 | C5 | CAZ | H16 | 179.1° | 180.0° |
CAZ | CBE | CBD | H15 | 180.0° | 179.9° |
CAZ | CBE | CBD | CBC | 0.5° | 0.1° |
CAZ | CBE | CBD | NAU | 178.6° | 179.9° |
CAE | CAD | CAC | H4 | 120.5° | 120.0° |
CAE | CAD | CAC | H5 | 120.5° | 120.0° |
CAE | CAD | CAC | OAA | 108.5° | 0.1° |
CAE | CAD | CAC | CAB | 72.2° | 180.0° |
CAE | CAD | H4 | H5 | 118.4° | 120.0° |
CAD | CAE | H6 | H7 | 118.4° | 120.0° |
N3 | C4 | CBC | CBD | 177.5° | 179.7° |
N3 | C4 | CBC | H12 | 2.5° | 0.2° |
CAD | CAC | OAA | CAB | 179.2° | 179.9° |
CAD | CAC | CAB | H1 | 179.3° | 90.0° |
CAD | CAC | CAB | H2 | 59.3° | 30.0° |
CAD | CAC | CAB | H3 | 60.7° | 149.9° |
CAC | CAD | H4 | H5 | 118.4° | 120.0° |
CAC | CAD | CAE | H6 | 173.6° | 60.0° |
CAC | CAD | CAE | H7 | 67.4° | 60.0° |
C4 | CBC | CBD | CBE | 0.2° | 0.1° |
C4 | CBC | CBD | H12 | 180.0° | 179.9° |
C4 | CBC | CBD | NAU | 178.9° | 180.0° |
OAA | CAC | CAB | H1 | 0.0° | 90.1° |
OAA | CAC | CAB | H2 | 120.0° | 149.9° |
OAA | CAC | CAB | H3 | 120.0° | 30.0° |
OAA | CAC | CAD | H4 | 12.0° | 119.9° |
OAA | CAC | CAD | H5 | 131.0° | 120.1° |
CBE | CBD | CBC | NAU | 179.1° | 179.9° |
CBE | CBD | CBC | H12 | 179.8° | 180.0° |
CBE | CBD | NAU | H13 | 180.0° | 179.9° |
CBE | CBD | NAU | H14 | 60.0° | 0.1° |
CBD | CBE | CAZ | H16 | 179.9° | 179.9° |
CAC | CAB | H1 | H2 | 120.0° | 120.0° |
CAC | CAB | H1 | H3 | 120.0° | 120.0° |
CAC | CAB | H2 | H3 | 120.0° | 119.9° |
CAB | CAC | CAD | H4 | 167.2° | 60.0° |
CAB | CAC | CAD | H5 | 48.3° | 60.0° |
CBC | CBD | NAU | H13 | 0.9° | 0.0° |
CBC | CBD | NAU | H14 | 120.9° | 180.0° |
CBC | CBD | CBE | H15 | 179.5° | 180.0° |
NAU | CBD | CBC | H12 | 1.1° | 0.1° |
CBD | NAU | H13 | H14 | 120.0° | 180.0° |
NAU | CBD | CBE | H15 | 1.4° | 0.1° |
H1 | CAB | H2 | H3 | 120.0° | 120.1° |
H4 | CAD | CAE | H6 | 53.1° | 180.0° |
H4 | CAD | CAE | H7 | 172.1° | 60.0° |
H5 | CAD | CAE | H6 | 65.9° | 60.0° |
H5 | CAD | CAE | H7 | 53.1° | 180.0° |
H9 | CAN | CAM | H10 | 0.4° | 0.2° |
H10 | CAM | CAL | H11 | 0.9° | 0.3° |
H15 | CBE | CAZ | H16 | 0.1° | 0.1° |
H17 | NAT | CAS | H18 | 157.9° | 120.0° |
H17 | NAT | CAS | H19 | 82.4° | 120.0° |
H18 | CAS | CAR | H20 | 179.5° | 180.0° |
H18 | CAS | CAR | H21 | 61.2° | 60.0° |
H19 | CAS | CAR | H20 | 59.8° | 60.0° |
H19 | CAS | CAR | H21 | 179.1° | 180.0° |
H22 | CAF | CAG | H23 | 0.5° | 0.1° |
H23 | CAG | CAH | H24 | 0.4° | 0.1° |
H24 | CAH | CAI | H25 | 0.8° | 0.0° |
H25 | CAI | CAJ | H26 | 1.8° | 0.3° |