W91
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C31 | sing | 1.51Å | 1.49Å | |
C3 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
C3 | N2 | doub | 1.30Å | 1.29Å | Aromatic |
C31 | H311 | sing | 1.09Å | 1.11Å | |
C31 | H312 | sing | 1.09Å | 1.11Å | |
C31 | H313 | sing | 1.09Å | 1.12Å | |
C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
C5 | C1C | sing | 1.51Å | 1.51Å | |
O1 | N2 | sing | 1.21Å | 1.44Å | Aromatic |
C1C | C2C | sing | 1.53Å | 1.53Å | |
C1C | H1C1 | sing | 1.09Å | 1.11Å | |
C1C | H1C2 | sing | 1.09Å | 1.11Å | |
C2C | C3C | sing | 1.53Å | 1.55Å | |
C2C | H2C1 | sing | 1.09Å | 1.11Å | |
C2C | H2C2 | sing | 1.09Å | 1.12Å | |
C3C | O1B | sing | 1.43Å | 1.44Å | |
C3C | H3C1 | sing | 1.09Å | 1.11Å | |
C3C | H3C2 | sing | 1.09Å | 1.11Å | |
O1B | C1B | sing | 1.36Å | 1.39Å | |
C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
C1B | C6B | sing | 1.39Å | 1.40Å | Aromatic |
C2B | CL2 | sing | 1.74Å | 1.71Å | |
C2B | C3B | sing | 1.38Å | 1.38Å | Aromatic |
C3B | C4B | doub | 1.40Å | 1.39Å | Aromatic |
C3B | H3B | sing | 1.08Å | 1.10Å | |
C4B | C5B | sing | 1.40Å | 1.40Å | Aromatic |
C4B | C2A | sing | 1.48Å | 1.46Å | |
C5B | C6B | doub | 1.38Å | 1.38Å | Aromatic |
C5B | H5B | sing | 1.08Å | 1.10Å | |
C6B | CL1 | sing | 1.74Å | 1.71Å | |
C2A | N3A | doub | 1.30Å | 1.43Å | |
C2A | O1A | sing | 1.35Å | 1.31Å | |
N3A | C4A | sing | 1.48Å | 1.36Å | |
C4A | C5A | sing | 1.55Å | 1.51Å | |
C4A | H4A1 | sing | 1.09Å | 1.11Å | |
C4A | H4A2 | sing | 1.09Å | 1.11Å | |
C5A | O1A | sing | 1.44Å | 1.38Å | |
C5A | H5A1 | sing | 1.09Å | 1.11Å | |
C5A | H5A2 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C3 | C4 | 131.6° | 126.8° |
C31 | C3 | N2 | 119.9° | 126.8° |
C3 | C31 | H311 | 131.6° | 109.6° |
C3 | C31 | H312 | 104.6° | 109.5° |
C3 | C31 | H313 | 104.5° | 109.5° |
C4 | C3 | N2 | 108.5° | 106.4° |
C3 | C4 | C5 | 109.2° | 104.0° |
C3 | C4 | H4 | 125.6° | 128.1° |
C3 | N2 | O1 | 109.1° | 111.6° |
H311 | C31 | H312 | 104.6° | 109.4° |
H311 | C31 | H313 | 104.5° | 109.5° |
H312 | C31 | H313 | 104.4° | 109.4° |
C5 | C4 | H4 | 125.2° | 128.0° |
C4 | C5 | O1 | 108.5° | 106.4° |
C4 | C5 | C1C | 135.2° | 126.8° |
O1 | C5 | C1C | 116.3° | 126.7° |
C5 | O1 | N2 | 104.8° | 111.6° |
C5 | C1C | C2C | 114.0° | 109.5° |
C5 | C1C | H1C1 | 110.5° | 109.5° |
C5 | C1C | H1C2 | 110.6° | 109.4° |
C2C | C1C | H1C1 | 110.6° | 109.5° |
C2C | C1C | H1C2 | 110.5° | 109.5° |
C1C | C2C | C3C | 113.9° | 109.5° |
C1C | C2C | H2C1 | 110.6° | 109.5° |
C1C | C2C | H2C2 | 110.6° | 109.5° |
H1C1 | C1C | H1C2 | 99.7° | 109.5° |
C3C | C2C | H2C1 | 110.6° | 109.4° |
C3C | C2C | H2C2 | 110.6° | 109.5° |
C2C | C3C | O1B | 107.7° | 109.6° |
C2C | C3C | H3C1 | 112.8° | 109.4° |
C2C | C3C | H3C2 | 112.9° | 109.5° |
H2C1 | C2C | H2C2 | 99.6° | 109.4° |
O1B | C3C | H3C1 | 112.9° | 109.4° |
O1B | C3C | H3C2 | 112.9° | 109.5° |
C3C | O1B | C1B | 122.0° | 106.8° |
H3C1 | C3C | H3C2 | 97.6° | 109.5° |
O1B | C1B | C2B | 120.2° | 120.0° |
O1B | C1B | C6B | 120.7° | 119.9° |
C2B | C1B | C6B | 119.1° | 120.1° |
C1B | C2B | CL2 | 120.0° | 119.9° |
C1B | C2B | C3B | 120.1° | 120.1° |
C1B | C6B | C5B | 120.4° | 120.0° |
C1B | C6B | CL1 | 120.2° | 120.0° |
CL2 | C2B | C3B | 119.8° | 120.0° |
C2B | C3B | C4B | 120.9° | 119.9° |
C2B | C3B | H3B | 119.2° | 120.1° |
C4B | C3B | H3B | 119.9° | 120.0° |
C3B | C4B | C5B | 119.0° | 119.8° |
C3B | C4B | C2A | 120.8° | 120.1° |
C5B | C4B | C2A | 120.2° | 120.1° |
C4B | C5B | C6B | 120.4° | 120.0° |
C4B | C5B | H5B | 120.7° | 120.0° |
C4B | C2A | N3A | 126.4° | 123.2° |
C4B | C2A | O1A | 123.6° | 123.1° |
C6B | C5B | H5B | 118.9° | 120.0° |
C5B | C6B | CL1 | 119.4° | 120.0° |
N3A | C2A | O1A | 110.0° | 113.7° |
C2A | N3A | C4A | 112.4° | 108.5° |
C2A | O1A | C5A | 106.2° | 107.6° |
N3A | C4A | C5A | 99.4° | 102.0° |
N3A | C4A | H4A1 | 116.1° | 111.0° |
N3A | C4A | H4A2 | 116.1° | 110.9° |
C5A | C4A | H4A1 | 116.1° | 110.9° |
C5A | C4A | H4A2 | 116.1° | 110.9° |
C4A | C5A | O1A | 111.9° | 101.3° |
C4A | C5A | H5A1 | 111.3° | 111.0° |
C4A | C5A | H5A2 | 111.3° | 111.0° |
H4A1 | C4A | H4A2 | 94.3° | 110.9° |
O1A | C5A | H5A1 | 111.3° | 111.3° |
O1A | C5A | H5A2 | 111.3° | 110.9° |
H5A1 | C5A | H5A2 | 99.1° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C3 | C4 | N2 | 179.8° | 179.8° |
C3 | C31 | H311 | H312 | 125.4° | 120.0° |
C3 | C31 | H311 | H313 | 125.2° | 120.1° |
C3 | C31 | H312 | H313 | 109.5° | 120.0° |
C31 | C3 | C4 | C5 | 179.9° | 179.9° |
C31 | C3 | C4 | H4 | 0.0° | 0.1° |
C31 | C3 | N2 | O1 | 179.0° | 179.7° |
C4 | C3 | C31 | H311 | 179.9° | 90.0° |
C4 | C3 | C31 | H312 | 54.7° | 150.1° |
C4 | C3 | C31 | H313 | 54.7° | 30.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | O1 | 0.8° | 0.0° |
C3 | C4 | C5 | C1C | 178.2° | 179.9° |
C4 | C3 | N2 | O1 | 1.1° | 0.4° |
N2 | C3 | C31 | H311 | 0.3° | 90.2° |
N2 | C3 | C31 | H312 | 125.1° | 29.7° |
N2 | C3 | C31 | H313 | 125.4° | 149.7° |
N2 | C3 | C4 | C5 | 0.3° | 0.2° |
N2 | C3 | C4 | H4 | 179.8° | 179.8° |
C3 | N2 | O1 | C5 | 1.6° | 0.5° |
H311 | C31 | H312 | H313 | 109.6° | 120.0° |
C4 | C5 | O1 | C1C | 179.2° | 179.9° |
C4 | C5 | O1 | N2 | 1.4° | 0.3° |
C4 | C5 | C1C | C2C | 131.4° | 90.0° |
C4 | C5 | C1C | H1C1 | 6.2° | 150.0° |
C4 | C5 | C1C | H1C2 | 103.3° | 30.0° |
H4 | C4 | C5 | O1 | 179.2° | 180.0° |
H4 | C4 | C5 | C1C | 1.8° | 0.1° |
O1 | C5 | C1C | C2C | 49.6° | 90.0° |
O1 | C5 | C1C | H1C1 | 174.9° | 30.1° |
O1 | C5 | C1C | H1C2 | 75.6° | 150.1° |
C1C | C5 | O1 | N2 | 177.8° | 179.7° |
C5 | C1C | C2C | H1C1 | 125.2° | 120.0° |
C5 | C1C | C2C | H1C2 | 125.3° | 119.9° |
C5 | C1C | H1C1 | H1C2 | 116.5° | 119.9° |
C5 | C1C | C2C | C3C | 142.5° | 179.9° |
C5 | C1C | C2C | H2C1 | 17.2° | 60.0° |
C5 | C1C | C2C | H2C2 | 92.2° | 60.0° |
C2C | C1C | H1C1 | H1C2 | 116.4° | 120.0° |
C1C | C2C | C3C | H2C1 | 125.3° | 120.0° |
C1C | C2C | C3C | H2C2 | 125.3° | 120.0° |
C1C | C2C | H2C1 | H2C2 | 116.4° | 120.0° |
C1C | C2C | C3C | O1B | 64.1° | 180.0° |
C1C | C2C | C3C | H3C1 | 61.1° | 60.0° |
C1C | C2C | C3C | H3C2 | 170.6° | 59.9° |
H1C1 | C1C | C2C | C3C | 92.3° | 60.0° |
H1C1 | C1C | C2C | H2C1 | 142.4° | 180.0° |
H1C1 | C1C | C2C | H2C2 | 33.0° | 60.0° |
H1C2 | C1C | C2C | C3C | 17.2° | 60.0° |
H1C2 | C1C | C2C | H2C1 | 108.1° | 60.0° |
H1C2 | C1C | C2C | H2C2 | 142.5° | 179.9° |
C3C | C2C | H2C1 | H2C2 | 116.5° | 120.0° |
C2C | C3C | O1B | H3C1 | 125.2° | 119.9° |
C2C | C3C | O1B | H3C2 | 125.2° | 120.1° |
C2C | C3C | H3C1 | H3C2 | 118.8° | 119.9° |
C2C | C3C | O1B | C1B | 177.3° | 180.0° |
H2C1 | C2C | C3C | O1B | 170.6° | 60.0° |
H2C1 | C2C | C3C | H3C1 | 64.2° | 180.0° |
H2C1 | C2C | C3C | H3C2 | 45.3° | 60.1° |
H2C2 | C2C | C3C | O1B | 61.1° | 59.9° |
H2C2 | C2C | C3C | H3C1 | 173.6° | 60.0° |
H2C2 | C2C | C3C | H3C2 | 64.1° | 180.0° |
O1B | C3C | H3C1 | H3C2 | 118.8° | 120.0° |
C3C | O1B | C1B | C2B | 100.0° | 90.0° |
C3C | O1B | C1B | C6B | 80.2° | 90.3° |
H3C1 | C3C | O1B | C1B | 52.1° | 60.0° |
H3C2 | C3C | O1B | C1B | 57.5° | 60.0° |
O1B | C1B | C2B | C6B | 179.8° | 179.7° |
O1B | C1B | C2B | CL2 | 1.9° | 0.1° |
O1B | C1B | C2B | C3B | 175.3° | 179.9° |
O1B | C1B | C6B | C5B | 175.7° | 179.8° |
O1B | C1B | C6B | CL1 | 2.4° | 0.3° |
C1B | C2B | CL2 | C3B | 177.2° | 180.0° |
C1B | C2B | C3B | C4B | 1.5° | 0.0° |
C1B | C2B | C3B | H3B | 178.4° | 180.0° |
C2B | C1B | C6B | C5B | 4.2° | 0.5° |
C2B | C1B | C6B | CL1 | 177.7° | 180.0° |
C6B | C1B | C2B | CL2 | 178.3° | 179.7° |
C6B | C1B | C2B | C3B | 4.5° | 0.2° |
C1B | C6B | C5B | C4B | 0.9° | 0.6° |
C1B | C6B | C5B | CL1 | 178.1° | 179.5° |
C1B | C6B | C5B | H5B | 179.1° | 179.7° |
CL2 | C2B | C3B | C4B | 178.8° | 180.0° |
CL2 | C2B | C3B | H3B | 1.2° | 0.0° |
C2B | C3B | C4B | H3B | 180.0° | 180.0° |
C2B | C3B | C4B | C5B | 1.8° | 0.1° |
C2B | C3B | C4B | C2A | 175.9° | 179.9° |
C3B | C4B | C5B | C2A | 177.7° | 179.9° |
C3B | C4B | C5B | C6B | 2.1° | 0.4° |
C3B | C4B | C5B | H5B | 177.9° | 179.9° |
C3B | C4B | C2A | N3A | 1.3° | 179.9° |
C3B | C4B | C2A | O1A | 178.1° | 0.2° |
H3B | C3B | C4B | C5B | 178.2° | 179.9° |
H3B | C3B | C4B | C2A | 4.1° | 0.1° |
C4B | C5B | C6B | H5B | 180.0° | 179.7° |
C4B | C5B | C6B | CL1 | 179.0° | 179.9° |
C5B | C4B | C2A | N3A | 179.0° | 0.0° |
C5B | C4B | C2A | O1A | 0.5° | 179.6° |
C2A | C4B | C5B | C6B | 175.6° | 179.8° |
C2A | C4B | C5B | H5B | 4.4° | 0.1° |
C4B | C2A | N3A | O1A | 179.5° | 179.7° |
C4B | C2A | N3A | C4A | 179.7° | 179.6° |
C4B | C2A | O1A | C5A | 179.7° | 162.6° |
H5B | C5B | C6B | CL1 | 1.0° | 0.2° |
C2A | N3A | C4A | C5A | 0.2° | 15.0° |
C2A | N3A | C4A | H4A1 | 125.1° | 133.2° |
C2A | N3A | C4A | H4A2 | 125.4° | 103.1° |
N3A | C2A | O1A | C5A | 0.2° | 17.7° |
O1A | C2A | N3A | C4A | 0.2° | 0.7° |
C2A | O1A | C5A | C4A | 0.1° | 25.2° |
C2A | O1A | C5A | H5A1 | 125.2° | 92.8° |
C2A | O1A | C5A | H5A2 | 125.3° | 143.1° |
N3A | C4A | C5A | H4A1 | 125.3° | 118.2° |
N3A | C4A | C5A | H4A2 | 125.2° | 118.1° |
N3A | C4A | H4A1 | H4A2 | 121.8° | 123.7° |
N3A | C4A | C5A | O1A | 0.1° | 23.6° |
N3A | C4A | C5A | H5A1 | 125.3° | 94.6° |
N3A | C4A | C5A | H5A2 | 125.1° | 141.5° |
C5A | C4A | H4A1 | H4A2 | 121.9° | 123.7° |
C4A | C5A | O1A | H5A1 | 125.3° | 118.0° |
C4A | C5A | O1A | H5A2 | 125.2° | 117.9° |
C4A | C5A | H5A1 | H5A2 | 117.2° | 123.9° |
H4A1 | C4A | C5A | O1A | 125.2° | 141.9° |
H4A1 | C4A | C5A | H5A1 | 0.0° | 23.6° |
H4A1 | C4A | C5A | H5A2 | 109.6° | 100.3° |
H4A2 | C4A | C5A | O1A | 125.3° | 94.4° |
H4A2 | C4A | C5A | H5A1 | 109.4° | 147.3° |
H4A2 | C4A | C5A | H5A2 | 0.1° | 23.4° |
O1A | C5A | H5A1 | H5A2 | 117.2° | 124.1° |