B5A
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAE | NAL | sing | 1.47Å | 1.47Å | |
CAE | CAG | sing | 1.53Å | 1.53Å | |
NAL | CAD | sing | 1.47Å | 1.47Å | |
CAD | CAF | sing | 1.53Å | 1.53Å | |
CAG | CAP | sing | 1.53Å | 1.54Å | |
CAP | CAF | sing | 1.53Å | 1.54Å | |
CAP | CAH | sing | 1.53Å | 1.54Å | |
CAH | NAQ | sing | 1.47Å | 1.47Å | |
NAQ | NAK | sing | 1.40Å | 1.24Å | Aromatic |
NAQ | C4 | sing | 1.36Å | 1.33Å | Aromatic |
NAK | CAC | doub | 1.30Å | 1.34Å | Aromatic |
C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
CAC | C5 | sing | 1.41Å | 1.33Å | Aromatic |
C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
C6 | NAA | sing | 1.38Å | 1.33Å | |
CAF | H1 | sing | 1.09Å | 1.10Å | |
CAF | H2 | sing | 1.09Å | 1.10Å | |
CAD | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.09Å | 1.10Å | |
NAL | H5 | sing | 1.01Å | 1.00Å | |
CAE | H7 | sing | 1.09Å | 1.10Å | |
CAE | H8 | sing | 1.09Å | 1.10Å | |
CAG | H9 | sing | 1.09Å | 1.10Å | |
CAG | H10 | sing | 1.09Å | 1.10Å | |
CAP | H11 | sing | 1.09Å | 1.10Å | |
CAH | H12 | sing | 1.09Å | 1.10Å | |
CAH | H13 | sing | 1.09Å | 1.10Å | |
CAC | H14 | sing | 1.08Å | 1.08Å | |
C2 | H15 | sing | 1.08Å | 1.08Å | |
NAA | H16 | sing | 0.97Å | 1.00Å | |
NAA | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAL | CAE | CAG | 109.5° | 109.6° |
CAE | NAL | CAD | 109.7° | 111.2° |
CAE | NAL | H5 | 109.4° | 111.0° |
NAL | CAE | H7 | 109.5° | 109.5° |
NAL | CAE | H8 | 109.5° | 109.4° |
CAE | CAG | CAP | 111.4° | 109.3° |
CAG | CAE | H7 | 109.4° | 109.5° |
CAG | CAE | H8 | 109.5° | 109.5° |
CAE | CAG | H9 | 109.0° | 109.5° |
CAE | CAG | H10 | 109.0° | 109.5° |
NAL | CAD | CAF | 109.0° | 109.5° |
NAL | CAD | H3 | 109.6° | 109.4° |
NAL | CAD | H4 | 109.6° | 109.4° |
CAD | NAL | H5 | 109.4° | 111.0° |
CAD | CAF | CAP | 111.5° | 109.3° |
CAD | CAF | H1 | 109.0° | 109.5° |
CAD | CAF | H2 | 109.0° | 109.5° |
CAF | CAD | H3 | 109.6° | 109.4° |
CAF | CAD | H4 | 109.6° | 109.5° |
CAG | CAP | CAF | 110.1° | 109.1° |
CAG | CAP | CAH | 110.3° | 109.5° |
CAP | CAG | H9 | 109.0° | 109.5° |
CAP | CAG | H10 | 109.0° | 109.5° |
CAG | CAP | H11 | 109.2° | 109.4° |
CAF | CAP | CAH | 108.8° | 109.6° |
CAP | CAF | H1 | 108.9° | 109.4° |
CAP | CAF | H2 | 108.9° | 109.5° |
CAF | CAP | H11 | 109.2° | 109.5° |
CAP | CAH | NAQ | 113.3° | 109.4° |
CAH | CAP | H11 | 109.2° | 109.6° |
CAP | CAH | H12 | 108.5° | 109.5° |
CAP | CAH | H13 | 108.5° | 109.5° |
CAH | NAQ | NAK | 124.7° | 125.9° |
CAH | NAQ | C4 | 124.1° | 125.9° |
NAQ | CAH | H12 | 108.5° | 109.5° |
NAQ | CAH | H13 | 108.5° | 109.5° |
NAK | NAQ | C4 | 111.2° | 108.2° |
NAQ | NAK | CAC | 109.8° | 109.7° |
NAQ | C4 | N3 | 134.4° | 134.6° |
NAQ | C4 | C5 | 105.5° | 106.6° |
NAK | CAC | C5 | 107.3° | 108.5° |
NAK | CAC | H14 | 126.4° | 125.8° |
N3 | C4 | C5 | 120.2° | 118.9° |
C4 | N3 | C2 | 119.8° | 120.6° |
C4 | C5 | CAC | 106.2° | 107.0° |
C4 | C5 | C6 | 118.7° | 118.3° |
N3 | C2 | N1 | 121.8° | 122.6° |
N3 | C2 | H15 | 119.1° | 118.6° |
CAC | C5 | C6 | 135.1° | 134.7° |
C5 | CAC | H14 | 126.3° | 125.7° |
C5 | C6 | N1 | 118.5° | 118.4° |
C5 | C6 | NAA | 120.9° | 120.8° |
C2 | N1 | C6 | 121.1° | 121.2° |
N1 | C2 | H15 | 119.1° | 118.7° |
N1 | C6 | NAA | 120.6° | 120.8° |
C6 | NAA | H16 | 109.5° | 120.0° |
C6 | NAA | H17 | 109.5° | 120.0° |
H1 | CAF | H2 | 109.5° | 109.5° |
H3 | CAD | H4 | 109.5° | 109.5° |
H7 | CAE | H8 | 109.5° | 109.4° |
H9 | CAG | H10 | 109.5° | 109.5° |
H12 | CAH | H13 | 109.5° | 109.6° |
H16 | NAA | H17 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAL | CAE | CAG | H7 | 120.0° | 120.1° |
NAL | CAE | CAG | H8 | 120.0° | 120.0° |
CAE | NAL | CAD | H5 | 120.0° | 124.1° |
CAE | NAL | CAD | CAF | 64.7° | 61.7° |
NAL | CAE | CAG | CAP | 57.2° | 59.1° |
CAE | NAL | CAD | H3 | 55.2° | 178.3° |
CAE | NAL | CAD | H4 | 175.4° | 58.3° |
NAL | CAE | H7 | H8 | 120.0° | 119.9° |
NAL | CAE | CAG | H9 | 63.1° | 60.8° |
NAL | CAE | CAG | H10 | 177.5° | 179.1° |
CAG | CAE | NAL | CAD | 64.3° | 61.7° |
CAE | CAG | CAP | H9 | 120.3° | 119.9° |
CAE | CAG | CAP | H10 | 120.3° | 120.0° |
CAE | CAG | CAP | CAF | 50.6° | 57.5° |
CAE | CAG | CAP | CAH | 170.7° | 177.5° |
CAG | CAE | NAL | H5 | 175.6° | 174.2° |
CAG | CAE | H7 | H8 | 120.0° | 120.0° |
CAE | CAG | H9 | H10 | 119.1° | 120.1° |
CAE | CAG | CAP | H11 | 69.3° | 62.3° |
NAL | CAD | CAF | H3 | 119.9° | 120.0° |
NAL | CAD | CAF | H4 | 119.9° | 120.0° |
NAL | CAD | CAF | CAP | 58.3° | 59.2° |
NAL | CAD | CAF | H1 | 178.6° | 179.1° |
NAL | CAD | CAF | H2 | 62.0° | 60.8° |
NAL | CAD | H3 | H4 | 120.2° | 119.9° |
CAD | NAL | CAE | H7 | 175.7° | 178.2° |
CAD | NAL | CAE | H8 | 55.7° | 58.3° |
CAD | CAF | CAP | CAG | 51.3° | 57.6° |
CAD | CAF | CAP | H1 | 120.3° | 120.0° |
CAD | CAF | CAP | H2 | 120.3° | 120.0° |
CAD | CAF | CAP | CAH | 172.3° | 177.5° |
CAD | CAF | H1 | H2 | 119.1° | 120.2° |
CAF | CAD | H3 | H4 | 120.2° | 120.1° |
CAF | CAD | NAL | H5 | 175.3° | 174.1° |
CAD | CAF | CAP | H11 | 68.6° | 62.2° |
CAG | CAP | CAF | CAH | 121.0° | 119.9° |
CAG | CAP | CAF | H11 | 119.9° | 119.8° |
CAG | CAP | CAH | H11 | 120.0° | 120.1° |
CAG | CAP | CAH | NAQ | 59.5° | 175.0° |
CAG | CAP | CAF | H1 | 171.6° | 177.5° |
CAG | CAP | CAF | H2 | 69.0° | 62.4° |
CAP | CAG | CAE | H7 | 177.3° | 179.2° |
CAP | CAG | CAE | H8 | 62.8° | 60.9° |
CAP | CAG | H9 | H10 | 119.1° | 120.1° |
CAG | CAP | CAH | H12 | 179.9° | 65.1° |
CAG | CAP | CAH | H13 | 61.1° | 55.0° |
CAF | CAP | CAH | H11 | 119.1° | 120.2° |
CAF | CAP | CAH | NAQ | 179.7° | 65.3° |
CAP | CAF | H1 | H2 | 119.0° | 120.0° |
CAP | CAF | CAD | H3 | 61.6° | 179.1° |
CAP | CAF | CAD | H4 | 178.2° | 60.8° |
CAF | CAP | CAG | H9 | 69.7° | 62.4° |
CAF | CAP | CAG | H10 | 170.9° | 177.5° |
CAF | CAP | CAH | H12 | 59.1° | 54.6° |
CAF | CAP | CAH | H13 | 59.8° | 174.7° |
CAP | CAH | NAQ | H12 | 120.6° | 119.9° |
CAP | CAH | NAQ | H13 | 120.6° | 120.0° |
CAP | CAH | NAQ | NAK | 101.4° | 90.1° |
CAP | CAH | NAQ | C4 | 79.5° | 90.3° |
CAH | CAP | CAF | H1 | 67.4° | 62.5° |
CAH | CAP | CAF | H2 | 52.0° | 57.5° |
CAH | CAP | CAG | H9 | 50.4° | 57.6° |
CAH | CAP | CAG | H10 | 69.0° | 62.5° |
CAP | CAH | H12 | H13 | 118.3° | 120.0° |
CAH | NAQ | NAK | C4 | 179.2° | 179.6° |
CAH | NAQ | NAK | CAC | 179.7° | 179.9° |
CAH | NAQ | C4 | N3 | 0.8° | 0.1° |
CAH | NAQ | C4 | C5 | 179.6° | 179.9° |
NAQ | CAH | CAP | H11 | 60.5° | 54.9° |
NAQ | CAH | H12 | H13 | 118.2° | 120.1° |
NAK | NAQ | C4 | N3 | 180.0° | 179.8° |
NAK | NAQ | C4 | C5 | 0.4° | 0.4° |
NAQ | NAK | CAC | C5 | 0.4° | 0.0° |
NAK | NAQ | CAH | H12 | 138.0° | 29.9° |
NAK | NAQ | CAH | H13 | 19.2° | 150.0° |
NAQ | NAK | CAC | H14 | 179.6° | 179.9° |
C4 | NAQ | NAK | CAC | 0.5° | 0.3° |
NAQ | C4 | N3 | C5 | 179.5° | 179.7° |
NAQ | C4 | N3 | C2 | 179.6° | 180.0° |
NAQ | C4 | C5 | CAC | 0.2° | 0.4° |
NAQ | C4 | C5 | C6 | 179.6° | 179.8° |
C4 | NAQ | CAH | H12 | 41.1° | 149.7° |
C4 | NAQ | CAH | H13 | 159.9° | 29.6° |
NAK | CAC | C5 | C4 | 0.1° | 0.2° |
NAK | CAC | C5 | H14 | 180.0° | 180.0° |
NAK | CAC | C5 | C6 | 179.8° | 180.0° |
N3 | C4 | C5 | CAC | 179.8° | 179.8° |
N3 | C4 | C5 | C6 | 0.1° | 0.0° |
C4 | N3 | C2 | N1 | 0.1° | 0.0° |
C4 | N3 | C2 | H15 | 179.9° | 179.9° |
C5 | C4 | N3 | C2 | 0.1° | 0.2° |
C4 | C5 | CAC | C6 | 179.7° | 179.7° |
C4 | C5 | C6 | N1 | 0.2° | 0.4° |
C4 | C5 | C6 | NAA | 180.0° | 179.7° |
C4 | C5 | CAC | H14 | 179.9° | 179.8° |
N3 | C2 | N1 | H15 | 180.0° | 180.0° |
N3 | C2 | N1 | C6 | 0.0° | 0.4° |
CAC | C5 | C6 | N1 | 179.8° | 179.3° |
CAC | C5 | C6 | NAA | 0.3° | 0.0° |
C5 | C6 | N1 | C2 | 0.2° | 0.6° |
C5 | C6 | N1 | NAA | 179.8° | 179.3° |
C6 | C5 | CAC | H14 | 0.2° | 0.1° |
C5 | C6 | NAA | H16 | 179.8° | 0.0° |
C5 | C6 | NAA | H17 | 59.8° | 180.0° |
C2 | N1 | C6 | NAA | 180.0° | 179.9° |
C6 | N1 | C2 | H15 | 180.0° | 179.6° |
N1 | C6 | NAA | H16 | 0.0° | 179.3° |
N1 | C6 | NAA | H17 | 120.0° | 0.8° |
C6 | NAA | H16 | H17 | 120.0° | 179.9° |
H1 | CAF | CAD | H3 | 58.7° | 61.0° |
H1 | CAF | CAD | H4 | 61.5° | 59.1° |
H1 | CAF | CAP | H11 | 51.7° | 57.8° |
H2 | CAF | CAD | H3 | 178.1° | 59.2° |
H2 | CAF | CAD | H4 | 57.9° | 179.2° |
H2 | CAF | CAP | H11 | 171.1° | 177.8° |
H3 | CAD | NAL | H5 | 64.8° | 54.2° |
H4 | CAD | NAL | H5 | 55.4° | 65.8° |
H5 | NAL | CAE | H7 | 55.7° | 54.1° |
H5 | NAL | CAE | H8 | 64.3° | 65.8° |
H7 | CAE | CAG | H9 | 57.0° | 59.3° |
H7 | CAE | CAG | H10 | 62.5° | 60.8° |
H8 | CAE | CAG | H9 | 176.9° | 179.2° |
H8 | CAE | CAG | H10 | 57.5° | 59.1° |
H9 | CAG | CAP | H11 | 170.4° | 177.8° |
H10 | CAG | CAP | H11 | 51.0° | 57.7° |
H11 | CAP | CAH | H12 | 60.0° | 174.8° |
H11 | CAP | CAH | H13 | 178.9° | 65.1° |