E6I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BRAI | CAC | sing | 1.89Å | 1.91Å | |
CAC | CAD | sing | 1.40Å | 1.33Å | Aromatic |
CAC | CAB | doub | 1.35Å | 1.34Å | Aromatic |
CAM | CAN | sing | 1.53Å | 1.54Å | |
CAM | OAL | sing | 1.45Å | 1.45Å | |
CAD | CAE | doub | 1.37Å | 1.33Å | Aromatic |
OAH | NAF | sing | 1.22Å | 1.50Å | |
OAL | CAJ | sing | 1.35Å | 1.38Å | |
CAB | NAF | sing | 1.48Å | 1.36Å | |
CAB | OAA | sing | 1.34Å | 1.54Å | Aromatic |
NAF | OAG | doub | 1.22Å | 1.48Å | |
CAE | CAJ | sing | 1.47Å | 1.34Å | |
CAE | OAA | sing | 1.35Å | 1.40Å | Aromatic |
CAJ | OAK | doub | 1.22Å | 1.23Å | |
CAD | H1 | sing | 1.08Å | 1.08Å | |
CAM | H2 | sing | 1.09Å | 1.10Å | |
CAM | H3 | sing | 1.09Å | 1.10Å | |
CAN | H4 | sing | 1.09Å | 1.10Å | |
CAN | H5 | sing | 1.09Å | 1.10Å | |
CAN | H6 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BRAI | CAC | CAD | 122.1° | 126.4° |
BRAI | CAC | CAB | 125.5° | 126.5° |
CAD | CAC | CAB | 112.2° | 107.1° |
CAC | CAD | CAE | 110.2° | 106.7° |
CAC | CAD | H1 | 124.9° | 126.7° |
CAC | CAB | NAF | 126.9° | 125.6° |
CAC | CAB | OAA | 104.2° | 108.8° |
CAN | CAM | OAL | 110.7° | 109.5° |
CAN | CAM | H2 | 109.2° | 109.5° |
CAN | CAM | H3 | 109.2° | 109.5° |
CAM | CAN | H4 | 109.5° | 109.5° |
CAM | CAN | H5 | 109.5° | 109.5° |
CAM | CAN | H6 | 109.5° | 109.5° |
CAM | OAL | CAJ | 117.8° | 117.0° |
OAL | CAM | H2 | 109.2° | 109.4° |
OAL | CAM | H3 | 109.2° | 109.5° |
CAD | CAE | CAJ | 124.1° | 126.0° |
CAD | CAE | OAA | 110.2° | 108.1° |
CAE | CAD | H1 | 124.9° | 126.6° |
OAH | NAF | CAB | 119.8° | 120.0° |
OAH | NAF | OAG | 116.9° | 120.0° |
OAL | CAJ | CAE | 117.2° | 120.0° |
OAL | CAJ | OAK | 121.8° | 120.0° |
NAF | CAB | OAA | 128.4° | 125.6° |
CAB | NAF | OAG | 122.3° | 120.0° |
CAB | OAA | CAE | 102.9° | 109.3° |
CAJ | CAE | OAA | 125.7° | 125.9° |
CAE | CAJ | OAK | 120.4° | 120.0° |
H2 | CAM | H3 | 109.5° | 109.4° |
H4 | CAN | H5 | 109.5° | 109.5° |
H4 | CAN | H6 | 109.5° | 109.5° |
H5 | CAN | H6 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BRAI | CAC | CAD | CAB | 174.9° | 180.0° |
BRAI | CAC | CAD | CAE | 178.0° | 180.0° |
BRAI | CAC | CAB | NAF | 8.0° | 0.0° |
BRAI | CAC | CAB | OAA | 179.7° | 179.7° |
BRAI | CAC | CAD | H1 | 2.0° | 0.0° |
CAC | CAD | CAE | H1 | 180.0° | 179.9° |
CAD | CAC | CAB | NAF | 177.3° | 180.0° |
CAD | CAC | CAB | OAA | 5.0° | 0.3° |
CAC | CAD | CAE | CAJ | 179.1° | 180.0° |
CAC | CAD | CAE | OAA | 0.6° | 0.2° |
CAB | CAC | CAD | CAE | 3.1° | 0.0° |
CAC | CAB | NAF | OAH | 11.3° | 0.4° |
CAC | CAB | NAF | OAA | 170.5° | 179.6° |
CAC | CAB | NAF | OAG | 179.9° | 179.7° |
CAC | CAB | OAA | CAE | 4.9° | 0.4° |
CAB | CAC | CAD | H1 | 176.9° | 180.0° |
CAN | CAM | OAL | H2 | 120.2° | 120.0° |
CAN | CAM | OAL | H3 | 120.2° | 120.1° |
CAN | CAM | OAL | CAJ | 68.5° | 180.0° |
CAN | CAM | H2 | H3 | 119.5° | 120.1° |
CAM | CAN | H4 | H5 | 120.0° | 120.0° |
CAM | CAN | H4 | H6 | 120.0° | 120.0° |
CAM | CAN | H5 | H6 | 120.0° | 120.0° |
CAM | OAL | CAJ | CAE | 73.5° | 180.0° |
CAM | OAL | CAJ | OAK | 97.2° | 0.1° |
OAL | CAM | H2 | H3 | 119.4° | 119.9° |
OAL | CAM | CAN | H4 | 180.0° | 60.0° |
OAL | CAM | CAN | H5 | 60.0° | 60.0° |
OAL | CAM | CAN | H6 | 60.0° | 180.0° |
CAD | CAE | CAJ | OAL | 3.1° | 180.0° |
CAD | CAE | OAA | CAB | 3.4° | 0.4° |
CAD | CAE | CAJ | OAA | 178.3° | 179.7° |
CAD | CAE | CAJ | OAK | 174.0° | 0.1° |
OAH | NAF | CAB | OAG | 168.6° | 179.9° |
OAH | NAF | CAB | OAA | 159.2° | 180.0° |
OAL | CAJ | CAE | OAK | 170.9° | 179.9° |
OAL | CAJ | CAE | OAA | 178.5° | 0.3° |
CAJ | OAL | CAM | H2 | 171.3° | 60.0° |
CAJ | OAL | CAM | H3 | 51.7° | 59.9° |
NAF | CAB | OAA | CAE | 177.1° | 179.9° |
OAA | CAB | NAF | OAG | 9.4° | 0.0° |
CAB | OAA | CAE | CAJ | 178.1° | 179.8° |
CAJ | CAE | CAD | H1 | 0.9° | 0.1° |
OAA | CAE | CAJ | OAK | 7.6° | 179.8° |
OAA | CAE | CAD | H1 | 179.4° | 179.7° |
H2 | CAM | CAN | H4 | 59.8° | 60.0° |
H2 | CAM | CAN | H5 | 60.2° | 180.0° |
H2 | CAM | CAN | H6 | 179.8° | 60.0° |
H3 | CAM | CAN | H4 | 59.8° | 180.0° |
H3 | CAM | CAN | H5 | 179.8° | 60.0° |
H3 | CAM | CAN | H6 | 60.2° | 60.0° |
H4 | CAN | H5 | H6 | 120.0° | 120.0° |