QD7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NAA | CAB | sing | 1.47Å | 1.46Å | |
CAC | CAB | sing | 1.53Å | 1.51Å | |
CAC | CAD | sing | 1.53Å | 1.51Å | |
OAH | PAE | doub | 1.48Å | 1.48Å | |
CAG | PAE | sing | 1.82Å | 1.79Å | |
PAE | CAD | sing | 1.82Å | 1.74Å | |
PAE | OAF | sing | 1.61Å | 1.61Å | |
CAB | H1 | sing | 1.09Å | 1.10Å | |
CAB | H2 | sing | 1.09Å | 1.10Å | |
CAC | H3 | sing | 1.09Å | 1.10Å | |
CAC | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAD | H6 | sing | 1.09Å | 1.10Å | |
CAG | H7 | sing | 1.09Å | 1.10Å | |
CAG | H8 | sing | 1.09Å | 1.10Å | |
CAG | H9 | sing | 1.09Å | 1.10Å | |
NAA | H10 | sing | 1.01Å | 1.00Å | |
NAA | H11 | sing | 1.01Å | 1.00Å | |
OAF | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAA | CAB | CAC | 108.0° | 109.5° |
NAA | CAB | H1 | 109.9° | 109.5° |
NAA | CAB | H2 | 109.9° | 109.5° |
CAB | NAA | H10 | 109.5° | 111.0° |
CAB | NAA | H11 | 109.5° | 111.0° |
CAB | CAC | CAD | 109.7° | 109.4° |
CAC | CAB | H1 | 109.8° | 109.5° |
CAC | CAB | H2 | 109.8° | 109.5° |
CAB | CAC | H3 | 109.4° | 109.4° |
CAB | CAC | H4 | 109.4° | 109.5° |
CAC | CAD | PAE | 105.4° | 109.5° |
CAD | CAC | H3 | 109.4° | 109.5° |
CAD | CAC | H4 | 109.4° | 109.5° |
CAC | CAD | H5 | 110.5° | 109.4° |
CAC | CAD | H6 | 110.5° | 109.5° |
OAH | PAE | CAG | 114.0° | 109.5° |
OAH | PAE | CAD | 113.1° | 109.5° |
OAH | PAE | OAF | 111.7° | 109.5° |
CAG | PAE | CAD | 106.4° | 109.5° |
CAG | PAE | OAF | 102.0° | 109.5° |
PAE | CAG | H7 | 109.5° | 109.5° |
PAE | CAG | H8 | 109.5° | 109.4° |
PAE | CAG | H9 | 109.5° | 109.4° |
CAD | PAE | OAF | 108.8° | 109.5° |
PAE | CAD | H5 | 110.5° | 109.5° |
PAE | CAD | H6 | 110.5° | 109.5° |
PAE | OAF | H13 | 109.5° | 114.1° |
H1 | CAB | H2 | 109.5° | 109.5° |
H3 | CAC | H4 | 109.5° | 109.5° |
H5 | CAD | H6 | 109.5° | 109.5° |
H7 | CAG | H8 | 109.4° | 109.5° |
H7 | CAG | H9 | 109.4° | 109.5° |
H8 | CAG | H9 | 109.5° | 109.5° |
H10 | NAA | H11 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAA | CAB | CAC | H1 | 119.8° | 120.0° |
NAA | CAB | CAC | H2 | 119.8° | 120.0° |
NAA | CAB | CAC | CAD | 178.8° | 180.0° |
NAA | CAB | H1 | H2 | 120.7° | 120.0° |
NAA | CAB | CAC | H3 | 61.2° | 60.0° |
NAA | CAB | CAC | H4 | 58.8° | 60.0° |
CAB | NAA | H10 | H11 | 120.0° | 124.0° |
CAB | CAC | CAD | H3 | 120.0° | 119.9° |
CAB | CAC | CAD | H4 | 120.0° | 120.0° |
CAB | CAC | CAD | PAE | 179.3° | 180.0° |
CAC | CAB | H1 | H2 | 120.7° | 120.0° |
CAB | CAC | H3 | H4 | 119.9° | 120.0° |
CAB | CAC | CAD | H5 | 61.4° | 60.0° |
CAB | CAC | CAD | H6 | 59.9° | 60.0° |
CAC | CAB | NAA | H10 | 180.0° | 56.0° |
CAC | CAB | NAA | H11 | 60.0° | 180.0° |
CAC | CAD | PAE | OAH | 44.7° | 54.9° |
CAC | CAD | PAE | CAG | 81.3° | 174.9° |
CAC | CAD | PAE | H5 | 119.3° | 120.0° |
CAC | CAD | PAE | H6 | 119.4° | 120.0° |
CAC | CAD | PAE | OAF | 169.4° | 65.0° |
CAD | CAC | CAB | H1 | 59.0° | 59.9° |
CAD | CAC | CAB | H2 | 61.4° | 60.1° |
CAD | CAC | H3 | H4 | 119.9° | 120.1° |
CAC | CAD | H5 | H6 | 121.9° | 120.0° |
OAH | PAE | CAG | CAD | 125.4° | 120.0° |
OAH | PAE | CAG | OAF | 120.6° | 120.0° |
OAH | PAE | CAD | OAF | 124.8° | 120.0° |
OAH | PAE | CAD | H5 | 164.0° | 65.0° |
OAH | PAE | CAD | H6 | 74.7° | 175.0° |
OAH | PAE | CAG | H7 | 180.0° | 60.0° |
OAH | PAE | CAG | H8 | 60.0° | 180.0° |
OAH | PAE | CAG | H9 | 60.0° | 60.0° |
OAH | PAE | OAF | H13 | 0.0° | 60.0° |
CAG | PAE | CAD | OAF | 109.3° | 120.0° |
CAG | PAE | CAD | H5 | 38.0° | 55.0° |
CAG | PAE | CAD | H6 | 159.3° | 65.0° |
PAE | CAG | H7 | H8 | 120.0° | 120.0° |
PAE | CAG | H7 | H9 | 120.0° | 120.0° |
PAE | CAG | H8 | H9 | 120.0° | 119.9° |
CAG | PAE | OAF | H13 | 122.2° | 60.0° |
PAE | CAD | CAC | H3 | 59.2° | 60.1° |
PAE | CAD | CAC | H4 | 60.7° | 60.0° |
PAE | CAD | H5 | H6 | 121.9° | 120.0° |
CAD | PAE | CAG | H7 | 54.6° | 60.0° |
CAD | PAE | CAG | H8 | 174.6° | 60.0° |
CAD | PAE | CAG | H9 | 65.4° | 180.0° |
CAD | PAE | OAF | H13 | 125.6° | 180.0° |
OAF | PAE | CAD | H5 | 71.2° | 175.0° |
OAF | PAE | CAD | H6 | 50.1° | 55.0° |
OAF | PAE | CAG | H7 | 59.3° | 180.0° |
OAF | PAE | CAG | H8 | 60.6° | 60.0° |
OAF | PAE | CAG | H9 | 179.3° | 59.9° |
H1 | CAB | CAC | H3 | 179.0° | 60.0° |
H1 | CAB | CAC | H4 | 61.0° | NaN° |
H1 | CAB | NAA | H10 | 60.2° | 64.0° |
H1 | CAB | NAA | H11 | 59.7° | 60.0° |
H2 | CAB | CAC | H3 | 58.6° | 180.0° |
H2 | CAB | CAC | H4 | 178.5° | 60.0° |
H2 | CAB | NAA | H10 | 60.3° | 176.0° |
H2 | CAB | NAA | H11 | 179.8° | 60.0° |
H3 | CAC | CAD | H5 | 178.6° | 179.9° |
H3 | CAC | CAD | H6 | 60.1° | 60.0° |
H4 | CAC | CAD | H5 | 58.6° | 60.0° |
H4 | CAC | CAD | H6 | 179.9° | 180.0° |
H7 | CAG | H8 | H9 | 120.0° | 120.1° |