MAZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
C1 | HC1 | sing | 1.08Å | 1.08Å | |
C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
C2 | HC2 | sing | 1.08Å | 1.08Å | |
C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
C3 | C12 | sing | 1.51Å | 1.48Å | |
C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.08Å | |
C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C6 | HC6 | sing | 1.08Å | 1.08Å | |
C12 | O13 | sing | 1.45Å | 1.44Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
O13 | C16 | sing | 1.35Å | 1.30Å | |
C16 | O18 | doub | 1.21Å | 1.29Å | |
N11 | C5 | sing | 1.40Å | 1.35Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
N11 | H112 | sing | 0.97Å | 1.00Å | |
C16 | OXT | sing | 1.34Å | 42.50Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.3° | 120.1° |
C2 | C1 | HC1 | 119.9° | 120.0° |
C1 | C2 | C3 | 118.4° | 120.1° |
C1 | C2 | HC2 | 120.8° | 119.9° |
C6 | C1 | HC1 | 119.8° | 119.9° |
C1 | C6 | C5 | 119.8° | 119.9° |
C1 | C6 | HC6 | 120.1° | 120.0° |
C3 | C2 | HC2 | 120.8° | 119.9° |
C2 | C3 | C4 | 120.8° | 120.1° |
C2 | C3 | C12 | 124.5° | 119.9° |
C4 | C3 | C12 | 114.7° | 120.0° |
C3 | C4 | C5 | 120.5° | 119.9° |
C3 | C4 | HC4 | 119.7° | 120.0° |
C3 | C12 | O13 | 126.1° | 109.5° |
C3 | C12 | H121 | 105.2° | 109.4° |
C3 | C12 | H122 | 105.2° | 109.5° |
C5 | C4 | HC4 | 119.8° | 120.0° |
C4 | C5 | C6 | 120.2° | 119.9° |
C4 | C5 | N11 | 118.5° | 120.1° |
C5 | C6 | HC6 | 120.1° | 120.1° |
C6 | C5 | N11 | 121.3° | 120.1° |
O13 | C12 | H121 | 105.1° | 109.4° |
O13 | C12 | H122 | 105.1° | 109.5° |
C12 | O13 | C16 | 130.1° | 117.0° |
H121 | C12 | H122 | 109.5° | 109.5° |
O13 | C16 | O18 | 121.4° | 120.0° |
O13 | C16 | OXT | 91.0° | 120.0° |
O18 | C16 | OXT | 127.9° | 120.0° |
C5 | N11 | H111 | 109.5° | 120.0° |
C5 | N11 | H112 | 109.4° | 120.0° |
H111 | N11 | H112 | 109.5° | 120.0° |
C16 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | HC1 | 180.0° | 179.7° |
C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.8° | 0.0° |
C1 | C2 | C3 | C12 | 177.8° | 180.0° |
C2 | C1 | C6 | C5 | 0.0° | 0.0° |
C2 | C1 | C6 | HC6 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 0.9° | 0.0° |
C6 | C1 | C2 | HC2 | 179.1° | 180.0° |
C1 | C6 | C5 | C4 | 1.0° | 0.0° |
C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
C1 | C6 | C5 | N11 | 179.3° | 180.0° |
HC1 | C1 | C2 | C3 | 179.0° | 179.7° |
HC1 | C1 | C2 | HC2 | 1.0° | 0.3° |
HC1 | C1 | C6 | C5 | 179.9° | 179.7° |
HC1 | C1 | C6 | HC6 | 0.1° | 0.3° |
C2 | C3 | C4 | C12 | 178.8° | 180.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C2 | C3 | C4 | HC4 | 179.8° | 180.0° |
C2 | C3 | C12 | O13 | 93.9° | 90.0° |
C2 | C3 | C12 | H121 | 143.9° | 150.0° |
C2 | C3 | C12 | H122 | 28.3° | 30.0° |
HC2 | C2 | C3 | C4 | 179.2° | 180.0° |
HC2 | C2 | C3 | C12 | 2.2° | 0.0° |
C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 1.1° | 0.0° |
C4 | C3 | C12 | O13 | 87.4° | 90.0° |
C4 | C3 | C12 | H121 | 34.8° | 30.0° |
C4 | C3 | C12 | H122 | 150.4° | 150.0° |
C3 | C4 | C5 | N11 | 179.2° | 180.0° |
C12 | C3 | C4 | C5 | 178.9° | 180.0° |
C12 | C3 | C4 | HC4 | 1.1° | 0.0° |
C3 | C12 | O13 | H121 | 122.2° | 119.9° |
C3 | C12 | O13 | H122 | 122.2° | 120.1° |
C3 | C12 | H121 | H122 | 112.5° | 120.0° |
C3 | C12 | O13 | C16 | 9.2° | 180.0° |
C4 | C5 | C6 | N11 | 179.7° | 180.0° |
C4 | C5 | C6 | HC6 | 179.0° | 180.0° |
C4 | C5 | N11 | H111 | 180.0° | 0.0° |
C4 | C5 | N11 | H112 | 60.0° | 180.0° |
HC4 | C4 | C5 | C6 | 178.9° | 179.9° |
HC4 | C4 | C5 | N11 | 0.8° | 0.0° |
C6 | C5 | N11 | H111 | 0.3° | 180.0° |
C6 | C5 | N11 | H112 | 119.7° | 0.1° |
HC6 | C6 | C5 | N11 | 0.7° | 0.1° |
O13 | C12 | H121 | H122 | 112.5° | 120.0° |
C12 | O13 | C16 | O18 | 46.9° | 0.1° |
C12 | O13 | C16 | OXT | 176.2° | 180.0° |
H121 | C12 | O13 | C16 | 113.0° | 60.1° |
H122 | C12 | O13 | C16 | 131.4° | 59.9° |
O13 | C16 | O18 | OXT | 120.0° | 180.0° |
O13 | C16 | OXT | HXT | 90.0° | 180.0° |
O18 | C16 | OXT | HXT | 90.0° | 0.0° |
C5 | N11 | H111 | H112 | 120.0° | 180.0° |