R2E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAB | sing | 1.53Å | 1.52Å | |
CAB | CAC | sing | 1.51Å | 1.53Å | |
CAC | OAD | doub | 1.21Å | 1.23Å | |
CAC | NAE | sing | 1.35Å | 1.35Å | |
CBG | CBF | sing | 1.53Å | 1.54Å | |
CBG | NAE | sing | 1.47Å | 1.49Å | |
CBF | CAH | sing | 1.53Å | 1.51Å | |
NAE | CAF | sing | 1.47Å | 1.48Å | |
CAP | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
CAP | CAO | sing | 1.39Å | 1.39Å | Aromatic |
CAQ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
C2 | N3 | doub | 1.31Å | 1.40Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
CAH | CAG | sing | 1.53Å | 1.52Å | |
CAH | OAI | sing | 1.43Å | 1.40Å | |
N1 | C6 | doub | 1.33Å | 1.35Å | Aromatic |
CAF | CAG | sing | 1.53Å | 1.50Å | |
C4 | CBB | doub | 1.40Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
CBB | CBC | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
C6 | NAN | sing | 1.38Å | 1.33Å | |
C5 | CAK | doub | 1.40Å | 1.41Å | Aromatic |
CBC | OBD | sing | 1.36Å | 1.37Å | |
CBC | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
OBD | CBE | sing | 1.43Å | 1.44Å | |
NAN | CAO | sing | 1.40Å | 1.35Å | |
CAK | CAJ | sing | 1.37Å | 1.40Å | Aromatic |
CAJ | OAI | sing | 1.36Å | 1.37Å | |
CAO | CAV | doub | 1.39Å | 1.40Å | Aromatic |
CAR | CL1 | sing | 1.74Å | 1.71Å | |
CAR | CAT | doub | 1.38Å | 1.39Å | Aromatic |
CAV | CAT | sing | 1.38Å | 1.38Å | Aromatic |
CAV | FAW | sing | 1.35Å | 1.37Å | |
CAT | CL2 | sing | 1.74Å | 1.74Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAA | H4 | sing | 1.09Å | 1.10Å | |
CAB | H5 | sing | 1.09Å | 1.10Å | |
CAB | H6 | sing | 1.09Å | 1.10Å | |
CAF | H7 | sing | 1.09Å | 1.10Å | |
CAF | H8 | sing | 1.09Å | 1.10Å | |
CAG | H9 | sing | 1.09Å | 1.10Å | |
CAG | H10 | sing | 1.09Å | 1.10Å | |
CAH | H11 | sing | 1.09Å | 1.10Å | |
CAK | H12 | sing | 1.08Å | 1.08Å | |
CAP | H13 | sing | 1.08Å | 1.08Å | |
CAQ | H14 | sing | 1.08Å | 1.08Å | |
CBB | H15 | sing | 1.08Å | 1.08Å | |
CBE | H16 | sing | 1.09Å | 1.10Å | |
CBE | H17 | sing | 1.09Å | 1.10Å | |
CBE | H18 | sing | 1.09Å | 1.10Å | |
CBF | H19 | sing | 1.09Å | 1.10Å | |
CBF | H20 | sing | 1.09Å | 1.10Å | |
CBG | H21 | sing | 1.09Å | 1.10Å | |
CBG | H22 | sing | 1.09Å | 1.10Å | |
NAN | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAA | CAB | CAC | 112.8° | 109.5° |
CAB | CAA | H2 | 109.5° | 109.4° |
CAB | CAA | H3 | 109.5° | 109.5° |
CAB | CAA | H4 | 109.5° | 109.5° |
CAA | CAB | H5 | 108.7° | 109.5° |
CAA | CAB | H6 | 108.6° | 109.5° |
CAB | CAC | OAD | 120.9° | 120.0° |
CAB | CAC | NAE | 114.4° | 120.0° |
CAC | CAB | H5 | 108.6° | 109.5° |
CAC | CAB | H6 | 108.6° | 109.5° |
OAD | CAC | NAE | 124.5° | 120.0° |
CAC | NAE | CBG | 113.1° | 120.6° |
CAC | NAE | CAF | 115.3° | 120.6° |
CBF | CBG | NAE | 114.8° | 108.8° |
CBG | CBF | CAH | 107.7° | 109.3° |
CBG | CBF | H19 | 109.9° | 109.5° |
CBG | CBF | H20 | 109.9° | 109.6° |
CBF | CBG | H21 | 108.1° | 109.6° |
CBF | CBG | H22 | 108.1° | 109.6° |
CBG | NAE | CAF | 116.9° | 118.7° |
NAE | CBG | H21 | 108.1° | 109.6° |
NAE | CBG | H22 | 108.1° | 109.5° |
CBF | CAH | CAG | 107.3° | 109.5° |
CBF | CAH | OAI | 109.9° | 109.5° |
CBF | CAH | H11 | 110.4° | 109.4° |
CAH | CBF | H19 | 109.9° | 109.4° |
CAH | CBF | H20 | 109.9° | 109.5° |
NAE | CAF | CAG | 114.5° | 108.8° |
NAE | CAF | H7 | 108.2° | 109.6° |
NAE | CAF | H8 | 108.2° | 109.7° |
CAQ | CAP | CAO | 118.9° | 120.0° |
CAP | CAQ | CAR | 120.3° | 120.1° |
CAQ | CAP | H13 | 120.5° | 120.0° |
CAP | CAQ | H14 | 119.8° | 119.9° |
CAP | CAO | NAN | 120.8° | 120.1° |
CAP | CAO | CAV | 120.7° | 119.9° |
CAO | CAP | H13 | 120.5° | 120.0° |
CAQ | CAR | CL1 | 120.1° | 119.9° |
CAQ | CAR | CAT | 120.7° | 120.2° |
CAR | CAQ | H14 | 119.8° | 120.0° |
N3 | C2 | N1 | 118.0° | 123.0° |
C2 | N3 | C4 | 122.4° | 120.4° |
N3 | C2 | H1 | 121.0° | 118.5° |
C2 | N1 | C6 | 119.9° | 121.5° |
N1 | C2 | H1 | 121.0° | 118.5° |
N3 | C4 | CBB | 118.7° | 121.8° |
N3 | C4 | C5 | 120.0° | 118.7° |
CAG | CAH | OAI | 106.6° | 109.4° |
CAH | CAG | CAF | 109.5° | 109.3° |
CAH | CAG | H9 | 109.5° | 109.5° |
CAH | CAG | H10 | 109.4° | 109.5° |
CAG | CAH | H11 | 110.3° | 109.4° |
CAH | OAI | CAJ | 118.8° | 117.0° |
OAI | CAH | H11 | 112.1° | 109.5° |
N1 | C6 | C5 | 121.8° | 118.2° |
N1 | C6 | NAN | 120.7° | 120.9° |
CAG | CAF | H7 | 108.2° | 109.6° |
CAG | CAF | H8 | 108.2° | 109.5° |
CAF | CAG | H9 | 109.5° | 109.5° |
CAF | CAG | H10 | 109.5° | 109.5° |
CBB | C4 | C5 | 121.3° | 119.4° |
C4 | CBB | CBC | 118.4° | 119.6° |
C4 | CBB | H15 | 120.8° | 120.2° |
C4 | C5 | C6 | 117.9° | 118.1° |
C4 | C5 | CAK | 120.0° | 119.9° |
CBB | CBC | OBD | 123.2° | 119.7° |
CBB | CBC | CAJ | 121.1° | 120.7° |
CBC | CBB | H15 | 120.8° | 120.2° |
C5 | C6 | NAN | 117.6° | 120.9° |
C6 | C5 | CAK | 122.1° | 122.0° |
C6 | NAN | CAO | 117.2° | 120.0° |
C6 | NAN | H23 | 121.4° | 120.0° |
C5 | CAK | CAJ | 118.2° | 119.7° |
C5 | CAK | H12 | 120.9° | 120.1° |
OBD | CBC | CAJ | 115.8° | 119.6° |
CBC | OBD | CBE | 113.1° | 117.0° |
CBC | CAJ | CAK | 121.1° | 120.8° |
CBC | CAJ | OAI | 113.9° | 119.6° |
OBD | CBE | H16 | 109.5° | 109.5° |
OBD | CBE | H17 | 109.5° | 109.5° |
OBD | CBE | H18 | 109.5° | 109.5° |
NAN | CAO | CAV | 118.5° | 120.1° |
CAO | NAN | H23 | 121.4° | 120.0° |
CAK | CAJ | OAI | 125.0° | 119.6° |
CAJ | CAK | H12 | 120.9° | 120.2° |
CAO | CAV | CAT | 119.9° | 119.9° |
CAO | CAV | FAW | 122.6° | 120.1° |
CL1 | CAR | CAT | 119.3° | 119.9° |
CAR | CAT | CAV | 119.4° | 120.0° |
CAR | CAT | CL2 | 121.2° | 120.0° |
CAT | CAV | FAW | 117.5° | 120.0° |
CAV | CAT | CL2 | 119.3° | 120.0° |
H2 | CAA | H3 | 109.5° | 109.4° |
H2 | CAA | H4 | 109.5° | 109.5° |
H3 | CAA | H4 | 109.4° | 109.5° |
H5 | CAB | H6 | 109.5° | 109.4° |
H7 | CAF | H8 | 109.5° | 109.6° |
H9 | CAG | H10 | 109.4° | 109.5° |
H16 | CBE | H17 | 109.5° | 109.5° |
H16 | CBE | H18 | 109.5° | 109.5° |
H17 | CBE | H18 | 109.5° | 109.5° |
H19 | CBF | H20 | 109.5° | 109.5° |
H21 | CBG | H22 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAA | CAB | CAC | H5 | 120.5° | 120.0° |
CAA | CAB | CAC | H6 | 120.5° | 120.0° |
CAA | CAB | CAC | OAD | 50.5° | 0.0° |
CAA | CAB | CAC | NAE | 134.4° | 179.9° |
CAB | CAA | H2 | H3 | 120.0° | 119.9° |
CAB | CAA | H2 | H4 | 120.0° | 120.0° |
CAB | CAA | H3 | H4 | 120.0° | 120.0° |
CAA | CAB | H5 | H6 | 118.5° | 120.0° |
CAB | CAC | OAD | NAE | 174.5° | 179.9° |
CAB | CAC | NAE | CBG | 39.1° | 180.0° |
CAB | CAC | NAE | CAF | 177.4° | 0.1° |
CAC | CAB | CAA | H2 | 180.0° | 179.9° |
CAC | CAB | CAA | H3 | 60.0° | 60.0° |
CAC | CAB | CAA | H4 | 60.0° | 60.1° |
CAC | CAB | H5 | H6 | 118.5° | 120.0° |
OAD | CAC | NAE | CBG | 146.0° | 0.1° |
OAD | CAC | NAE | CAF | 7.8° | 180.0° |
OAD | CAC | CAB | H5 | 70.0° | 120.0° |
OAD | CAC | CAB | H6 | 171.0° | 120.0° |
CAC | NAE | CBG | CBF | 102.1° | 126.3° |
CAC | NAE | CBG | CAF | 137.5° | 179.9° |
CAC | NAE | CAF | CAG | 100.9° | 126.3° |
NAE | CAC | CAB | H5 | 105.1° | 60.1° |
NAE | CAC | CAB | H6 | 13.9° | 59.9° |
CAC | NAE | CAF | H7 | 19.8° | 113.9° |
CAC | NAE | CAF | H8 | 138.3° | 6.5° |
CAC | NAE | CBG | H21 | 18.7° | 6.5° |
CAC | NAE | CBG | H22 | 137.1° | 113.9° |
CBF | CBG | NAE | H21 | 120.8° | 119.8° |
CBF | CBG | NAE | H22 | 120.8° | 119.8° |
CBG | CBF | CAH | H19 | 119.7° | 120.0° |
CBG | CBF | CAH | H20 | 119.7° | 120.0° |
CBF | CBG | NAE | CAF | 35.4° | 53.6° |
CBG | CBF | CAH | CAG | 65.5° | 61.4° |
CBG | CBF | CAH | OAI | 179.0° | 178.6° |
CBG | CBF | CAH | H11 | 54.8° | 58.6° |
CBG | CBF | H19 | H20 | 120.8° | 120.2° |
CBF | CBG | H21 | H22 | 117.6° | 120.4° |
NAE | CBG | CBF | CAH | 50.2° | 54.6° |
CBG | NAE | CAF | CAG | 35.7° | 53.6° |
CBG | NAE | CAF | H7 | 156.5° | 66.2° |
CBG | NAE | CAF | H8 | 85.0° | 173.4° |
NAE | CBG | CBF | H19 | 169.9° | 65.3° |
NAE | CBG | CBF | H20 | 69.5° | 174.6° |
NAE | CBG | H21 | H22 | 117.5° | 120.3° |
CBF | CAH | CAG | OAI | 117.7° | 120.0° |
CBF | CAH | CAG | H11 | 120.3° | 120.0° |
CBF | CAH | OAI | H11 | 123.2° | 120.0° |
CBF | CAH | CAG | CAF | 67.1° | 61.4° |
CBF | CAH | OAI | CAJ | 68.2° | 84.6° |
CBF | CAH | CAG | H9 | 172.9° | 58.6° |
CBF | CAH | CAG | H10 | 53.0° | 178.7° |
CAH | CBF | H19 | H20 | 120.8° | 120.0° |
CAH | CBF | CBG | H21 | 171.0° | 174.4° |
CAH | CBF | CBG | H22 | 70.6° | 65.2° |
NAE | CAF | CAG | CAH | 51.1° | 54.7° |
NAE | CAF | CAG | H7 | 120.7° | 119.8° |
NAE | CAF | CAG | H8 | 120.7° | 119.9° |
NAE | CAF | H7 | H8 | 117.7° | 120.5° |
NAE | CAF | CAG | H9 | 171.1° | 65.3° |
NAE | CAF | CAG | H10 | 69.0° | 174.6° |
CAF | NAE | CBG | H21 | 156.2° | 173.4° |
CAF | NAE | CBG | H22 | 85.4° | 66.2° |
CAQ | CAP | CAO | H13 | 180.0° | 179.9° |
CAP | CAQ | CAR | H14 | 180.0° | 180.0° |
CAQ | CAP | CAO | NAN | 179.7° | 179.8° |
CAQ | CAP | CAO | CAV | 0.5° | 0.0° |
CAP | CAQ | CAR | CL1 | 180.0° | 180.0° |
CAP | CAQ | CAR | CAT | 0.2° | 0.0° |
CAO | CAP | CAQ | CAR | 0.2° | 0.0° |
CAP | CAO | NAN | C6 | 120.9° | 29.3° |
CAP | CAO | NAN | CAV | 179.2° | 179.8° |
CAP | CAO | CAV | CAT | 1.4° | 0.0° |
CAP | CAO | CAV | FAW | 179.7° | 180.0° |
CAO | CAP | CAQ | H14 | 179.8° | 180.0° |
CAP | CAO | NAN | H23 | 59.1° | 150.7° |
CAQ | CAR | CL1 | CAT | 179.9° | 180.0° |
CAQ | CAR | CAT | CAV | 1.1° | 0.0° |
CAQ | CAR | CAT | CL2 | 179.8° | 180.0° |
CAR | CAQ | CAP | H13 | 179.8° | 179.9° |
N3 | C2 | N1 | H1 | 180.0° | 179.4° |
N3 | C2 | N1 | C6 | 0.4° | 0.3° |
C2 | N3 | C4 | CBB | 179.8° | 179.7° |
C2 | N3 | C4 | C5 | 0.4° | 0.5° |
N1 | C2 | N3 | C4 | 0.3° | 0.6° |
C2 | N1 | C6 | C5 | 0.5° | 0.1° |
C2 | N1 | C6 | NAN | 180.0° | 180.0° |
N3 | C4 | CBB | C5 | 179.4° | 179.7° |
N3 | C4 | CBB | CBC | 179.3° | 179.7° |
N3 | C4 | C5 | C6 | 0.5° | 0.3° |
N3 | C4 | C5 | CAK | 179.6° | 179.7° |
C4 | N3 | C2 | H1 | 179.6° | 180.0° |
N3 | C4 | CBB | H15 | 0.7° | 0.2° |
CAG | CAH | OAI | H11 | 120.8° | 120.0° |
CAH | CAG | CAF | H9 | 120.0° | 120.0° |
CAH | CAG | CAF | H10 | 120.0° | 120.0° |
CAG | CAH | OAI | CAJ | 175.9° | 155.4° |
CAH | CAG | CAF | H7 | 171.8° | 65.1° |
CAH | CAG | CAF | H8 | 69.7° | 174.6° |
CAH | CAG | H9 | H10 | 119.9° | 120.1° |
CAG | CAH | CBF | H19 | 174.8° | 58.6° |
CAG | CAH | CBF | H20 | 54.3° | 178.6° |
OAI | CAH | CAG | CAF | 175.2° | 178.6° |
CAH | OAI | CAJ | CBC | 157.0° | 174.2° |
CAH | OAI | CAJ | CAK | 23.8° | 5.8° |
OAI | CAH | CAG | H9 | 55.2° | 61.4° |
OAI | CAH | CAG | H10 | 64.7° | 58.7° |
OAI | CAH | CBF | H19 | 59.3° | 61.4° |
OAI | CAH | CBF | H20 | 61.3° | 58.7° |
N1 | C6 | C5 | C4 | 0.6° | 0.0° |
N1 | C6 | C5 | NAN | 179.5° | 179.9° |
N1 | C6 | C5 | CAK | 179.6° | 180.0° |
N1 | C6 | NAN | CAO | 5.8° | 5.9° |
C6 | N1 | C2 | H1 | 179.6° | 179.7° |
N1 | C6 | NAN | H23 | 174.2° | 174.1° |
CAG | CAF | H7 | H8 | 117.7° | 120.2° |
CAF | CAG | H9 | H10 | 120.0° | 120.1° |
CAF | CAG | CAH | H11 | 53.3° | 58.6° |
C4 | CBB | CBC | H15 | 180.0° | 179.9° |
CBB | C4 | C5 | C6 | 179.9° | 180.0° |
CBB | C4 | C5 | CAK | 0.2° | 0.0° |
C4 | CBB | CBC | OBD | 179.5° | 180.0° |
C4 | CBB | CBC | CAJ | 0.1° | 0.1° |
C5 | C4 | CBB | CBC | 0.1° | 0.1° |
C4 | C5 | C6 | CAK | 179.9° | 180.0° |
C4 | C5 | C6 | NAN | 179.9° | 179.9° |
C4 | C5 | CAK | CAJ | 0.4° | 0.0° |
C4 | C5 | CAK | H12 | 179.6° | 180.0° |
C5 | C4 | CBB | H15 | 179.9° | 180.0° |
CBB | CBC | OBD | CAJ | 179.4° | 179.9° |
CBB | CBC | OBD | CBE | 8.6° | 0.1° |
CBB | CBC | CAJ | CAK | 0.1° | 0.0° |
CBB | CBC | CAJ | OAI | 179.4° | 180.0° |
C5 | C6 | NAN | CAO | 174.6° | 174.0° |
C6 | C5 | CAK | CAJ | 179.7° | 180.0° |
C6 | C5 | CAK | H12 | 0.3° | 0.0° |
C5 | C6 | NAN | H23 | 5.3° | 6.0° |
NAN | C6 | C5 | CAK | 0.0° | 0.1° |
C6 | NAN | CAO | H23 | 180.0° | 180.0° |
C6 | NAN | CAO | CAV | 59.8° | 150.9° |
C5 | CAK | CAJ | CBC | 0.4° | 0.0° |
C5 | CAK | CAJ | H12 | 180.0° | 180.0° |
C5 | CAK | CAJ | OAI | 179.5° | 180.0° |
OBD | CBC | CAJ | CAK | 179.3° | 179.9° |
OBD | CBC | CAJ | OAI | 0.0° | 0.0° |
OBD | CBC | CBB | H15 | 0.5° | 0.1° |
CBC | OBD | CBE | H16 | 180.0° | 180.0° |
CBC | OBD | CBE | H17 | 60.0° | 60.0° |
CBC | OBD | CBE | H18 | 60.0° | 60.0° |
CAJ | CBC | OBD | CBE | 170.8° | 180.0° |
CBC | CAJ | CAK | OAI | 179.1° | 180.0° |
CBC | CAJ | CAK | H12 | 179.6° | 180.0° |
CAJ | CBC | CBB | H15 | 179.9° | 180.0° |
OBD | CBE | H16 | H17 | 120.0° | 120.0° |
OBD | CBE | H16 | H18 | 120.0° | 120.0° |
OBD | CBE | H17 | H18 | 120.0° | 120.0° |
NAN | CAO | CAV | CAT | 179.3° | 179.8° |
NAN | CAO | CAV | FAW | 0.5° | 0.2° |
NAN | CAO | CAP | H13 | 0.3° | 0.3° |
CAJ | OAI | CAH | H11 | 55.0° | 35.4° |
OAI | CAJ | CAK | H12 | 0.5° | 0.0° |
CAO | CAV | CAT | CAR | 1.7° | 0.0° |
CAO | CAV | CAT | FAW | 178.9° | 180.0° |
CAO | CAV | CAT | CL2 | 179.6° | 180.0° |
CAV | CAO | CAP | H13 | 179.5° | 179.9° |
CAV | CAO | NAN | H23 | 120.1° | 29.1° |
CL1 | CAR | CAT | CAV | 179.0° | 180.0° |
CL1 | CAR | CAT | CL2 | 0.3° | 0.0° |
CL1 | CAR | CAQ | H14 | 0.0° | 0.1° |
CAR | CAT | CAV | CL2 | 178.7° | 180.0° |
CAR | CAT | CAV | FAW | 179.3° | 180.0° |
CAT | CAR | CAQ | H14 | 179.8° | 180.0° |
FAW | CAV | CAT | CL2 | 0.6° | 0.0° |
H2 | CAA | H3 | H4 | 120.0° | 120.0° |
H2 | CAA | CAB | H5 | 59.5° | 59.9° |
H2 | CAA | CAB | H6 | 59.5° | 60.0° |
H3 | CAA | CAB | H5 | 60.5° | 60.0° |
H3 | CAA | CAB | H6 | 179.5° | 179.9° |
H4 | CAA | CAB | H5 | 179.6° | 179.9° |
H4 | CAA | CAB | H6 | 60.5° | 60.0° |
H7 | CAF | CAG | H9 | 68.2° | 174.9° |
H7 | CAF | CAG | H10 | 51.8° | 54.8° |
H8 | CAF | CAG | H9 | 50.3° | 54.6° |
H8 | CAF | CAG | H10 | 170.3° | 65.5° |
H9 | CAG | CAH | H11 | 66.8° | 178.6° |
H10 | CAG | CAH | H11 | 173.3° | 61.4° |
H11 | CAH | CBF | H19 | 64.9° | 178.6° |
H11 | CAH | CBF | H20 | 174.5° | 61.4° |
H13 | CAP | CAQ | H14 | 0.2° | 0.1° |
H16 | CBE | H17 | H18 | 120.0° | 120.0° |
H19 | CBF | CBG | H21 | 69.3° | 54.5° |
H19 | CBF | CBG | H22 | 49.1° | 174.9° |
H20 | CBF | CBG | H21 | 51.3° | 65.6° |
H20 | CBF | CBG | H22 | 169.7° | 54.8° |