MZC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
N1 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
C3 | C2 | doub | 1.41Å | 1.46Å | Aromatic |
C2 | C7 | sing | 1.47Å | 1.46Å | Aromatic |
C11 | N2 | sing | 1.47Å | 1.45Å | |
N2 | C13 | sing | 1.35Å | 1.33Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C17 | O2 | doub | 1.22Å | 1.23Å | |
C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
C6 | N3 | sing | 1.40Å | 1.35Å | |
N3 | C17 | sing | 1.35Å | 1.32Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å | |
C18 | O3 | sing | 1.45Å | 1.43Å | |
C17 | O3 | sing | 1.35Å | 1.46Å | |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C8 | C7 | doub | 1.34Å | 1.40Å | Aromatic |
C7 | C10 | sing | 1.51Å | 1.50Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C11 | C10 | sing | 1.53Å | 1.52Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C13 | OXT | doub | 1.21Å | 1.23Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C14 | H14B | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
C18 | H18B | sing | 1.09Å | 1.10Å | |
N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | C2 | 117.6° | 119.6° |
C6 | C1 | H1 | 121.2° | 120.2° |
C1 | C6 | N3 | 121.8° | 119.9° |
C1 | C6 | C5 | 121.5° | 120.2° |
C2 | C1 | H1 | 121.2° | 120.2° |
C1 | C2 | C3 | 121.7° | 120.0° |
C1 | C2 | C7 | 133.2° | 133.9° |
C3 | N1 | C8 | 110.3° | 109.9° |
N1 | C3 | C2 | 108.2° | 107.1° |
N1 | C3 | C4 | 134.3° | 133.3° |
C3 | N1 | HN1 | 124.9° | 125.1° |
N1 | C8 | C7 | 110.5° | 110.0° |
N1 | C8 | H8 | 124.8° | 125.1° |
C8 | N1 | HN1 | 124.9° | 125.0° |
C3 | C2 | C7 | 105.1° | 106.1° |
C2 | C3 | C4 | 117.5° | 119.6° |
C2 | C7 | C8 | 106.0° | 107.0° |
C2 | C7 | C10 | 126.2° | 126.5° |
C11 | N2 | C13 | 122.8° | 120.0° |
C11 | N2 | HN2 | 118.6° | 119.9° |
N2 | C11 | C10 | 110.9° | 109.5° |
N2 | C11 | H11 | 109.0° | 109.5° |
N2 | C11 | H11A | 109.0° | 109.5° |
C13 | N2 | HN2 | 118.6° | 120.0° |
N2 | C13 | C14 | 117.4° | 120.0° |
N2 | C13 | OXT | 120.5° | 120.0° |
O2 | C17 | N3 | 122.9° | 120.0° |
O2 | C17 | O3 | 121.3° | 120.0° |
C3 | C4 | C5 | 120.3° | 120.0° |
C3 | C4 | H4 | 119.8° | 120.0° |
C6 | N3 | C17 | 120.5° | 120.0° |
C6 | N3 | HN3 | 119.7° | 120.0° |
N3 | C6 | C5 | 116.7° | 119.9° |
C17 | N3 | HN3 | 119.7° | 120.0° |
N3 | C17 | O3 | 115.7° | 120.0° |
C18 | O3 | C17 | 121.9° | 117.0° |
O3 | C18 | H18 | 109.5° | 109.4° |
O3 | C18 | H18A | 109.5° | 109.5° |
O3 | C18 | H18B | 109.5° | 109.5° |
C5 | C4 | H4 | 119.8° | 120.0° |
C4 | C5 | C6 | 121.3° | 120.6° |
C4 | C5 | H5 | 119.4° | 119.7° |
C6 | C5 | H5 | 119.4° | 119.7° |
C8 | C7 | C10 | 127.8° | 126.5° |
C7 | C8 | H8 | 124.8° | 125.0° |
C7 | C10 | C11 | 108.2° | 109.5° |
C7 | C10 | H10 | 109.9° | 109.5° |
C7 | C10 | H10A | 109.9° | 109.5° |
C11 | C10 | H10 | 109.9° | 109.4° |
C11 | C10 | H10A | 109.9° | 109.5° |
C10 | C11 | H11 | 109.0° | 109.5° |
C10 | C11 | H11A | 109.0° | 109.4° |
H10 | C10 | H10A | 109.0° | 109.5° |
H11 | C11 | H11A | 109.9° | 109.5° |
C14 | C13 | OXT | 122.1° | 120.0° |
C13 | C14 | H14 | 109.5° | 109.5° |
C13 | C14 | H14A | 109.4° | 109.5° |
C13 | C14 | H14B | 109.5° | 109.5° |
H14 | C14 | H14A | 109.4° | 109.5° |
H14 | C14 | H14B | 109.4° | 109.5° |
H14A | C14 | H14B | 109.5° | 109.4° |
H18 | C18 | H18A | 109.5° | 109.4° |
H18 | C18 | H18B | 109.5° | 109.5° |
H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | C2 | H1 | 180.0° | 179.7° |
C6 | C1 | C2 | C3 | 0.5° | 0.3° |
C6 | C1 | C2 | C7 | 179.9° | 179.8° |
C1 | C6 | N3 | C5 | 179.7° | 179.3° |
C1 | C6 | N3 | C17 | 0.3° | 33.8° |
C1 | C6 | N3 | HN3 | 179.7° | 146.2° |
C1 | C6 | C5 | C4 | 0.3° | 0.6° |
C1 | C6 | C5 | H5 | 179.6° | 179.7° |
C1 | C2 | C3 | N1 | 178.8° | 180.0° |
C1 | C2 | C3 | C7 | 179.5° | 180.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C2 | C1 | C6 | N3 | 180.0° | 179.9° |
C2 | C1 | C6 | C5 | 0.3° | 0.6° |
C1 | C2 | C7 | C8 | 179.1° | 180.0° |
C1 | C2 | C7 | C10 | 0.7° | 0.0° |
H1 | C1 | C2 | C3 | 179.5° | 180.0° |
H1 | C1 | C2 | C7 | 0.1° | 0.1° |
H1 | C1 | C6 | N3 | 0.0° | 0.4° |
H1 | C1 | C6 | C5 | 179.7° | 179.7° |
C3 | N1 | C8 | HN1 | 180.0° | 179.9° |
N1 | C3 | C2 | C4 | 178.8° | 180.0° |
N1 | C3 | C2 | C7 | 0.8° | 0.0° |
N1 | C3 | C4 | C5 | 179.0° | 180.0° |
N1 | C3 | C4 | H4 | 1.0° | 0.0° |
C3 | N1 | C8 | C7 | 0.7° | 0.0° |
C3 | N1 | C8 | H8 | 179.3° | 180.0° |
C8 | N1 | C3 | C2 | 0.9° | 0.0° |
N1 | C8 | C7 | C2 | 0.2° | 0.0° |
C8 | N1 | C3 | C4 | 179.4° | 180.0° |
N1 | C8 | C7 | H8 | 180.0° | 180.0° |
N1 | C8 | C7 | C10 | 179.7° | 180.0° |
C2 | C3 | C4 | C5 | 0.6° | 0.0° |
C2 | C3 | C4 | H4 | 179.3° | 180.0° |
C3 | C2 | C7 | C8 | 0.4° | 0.0° |
C3 | C2 | C7 | C10 | 179.8° | 180.0° |
C2 | C3 | N1 | HN1 | 179.1° | 179.9° |
C7 | C2 | C3 | C4 | 179.6° | 180.0° |
C2 | C7 | C8 | C10 | 179.8° | 180.0° |
C2 | C7 | C8 | H8 | 179.8° | 179.9° |
C2 | C7 | C10 | C11 | 92.8° | 85.0° |
C2 | C7 | C10 | H10 | 147.2° | 155.0° |
C2 | C7 | C10 | H10A | 27.2° | 35.0° |
C11 | N2 | C13 | HN2 | 180.0° | 179.9° |
N2 | C11 | C10 | C7 | 154.4° | 180.0° |
N2 | C11 | C10 | H11 | 120.0° | 120.0° |
N2 | C11 | C10 | H11A | 120.0° | 120.0° |
N2 | C11 | C10 | H10 | 34.4° | 60.0° |
N2 | C11 | C10 | H10A | 85.6° | 60.0° |
N2 | C11 | H11 | H11A | 119.4° | 120.0° |
C11 | N2 | C13 | C14 | 3.8° | 180.0° |
C11 | N2 | C13 | OXT | 176.0° | 0.0° |
C13 | N2 | C11 | C10 | 94.5° | 180.0° |
C13 | N2 | C11 | H11 | 145.6° | 60.0° |
C13 | N2 | C11 | H11A | 25.6° | 60.0° |
N2 | C13 | C14 | OXT | 179.8° | 180.0° |
N2 | C13 | C14 | H14 | 179.8° | 0.0° |
N2 | C13 | C14 | H14A | 59.8° | 120.1° |
N2 | C13 | C14 | H14B | 60.2° | 120.0° |
HN2 | N2 | C11 | C10 | 85.5° | 0.0° |
HN2 | N2 | C11 | H11 | 34.5° | 120.0° |
HN2 | N2 | C11 | H11A | 154.4° | 120.0° |
HN2 | N2 | C13 | C14 | 176.2° | 0.0° |
HN2 | N2 | C13 | OXT | 3.9° | 180.0° |
O2 | C17 | N3 | C6 | 1.1° | 5.3° |
O2 | C17 | N3 | O3 | 179.4° | 180.0° |
O2 | C17 | N3 | HN3 | 178.9° | 174.6° |
O2 | C17 | O3 | C18 | 68.1° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.8° | 0.3° |
C3 | C4 | C5 | H5 | 179.1° | 180.0° |
C4 | C3 | N1 | HN1 | 0.6° | 0.1° |
C6 | N3 | C17 | HN3 | 180.0° | 179.9° |
C6 | N3 | C17 | O3 | 179.5° | 174.7° |
N3 | C6 | C5 | C4 | 179.3° | 180.0° |
N3 | C6 | C5 | H5 | 0.7° | 0.4° |
N3 | C17 | O3 | C18 | 112.5° | 180.0° |
C17 | N3 | C6 | C5 | 179.4° | 146.8° |
HN3 | N3 | C17 | O3 | 0.5° | 5.4° |
HN3 | N3 | C6 | C5 | 0.7° | 33.1° |
O3 | C18 | H18 | H18A | 120.0° | 120.0° |
O3 | C18 | H18 | H18B | 120.0° | 120.0° |
O3 | C18 | H18A | H18B | 120.0° | 120.0° |
C17 | O3 | C18 | H18 | 180.0° | 60.0° |
C17 | O3 | C18 | H18A | 60.0° | 60.0° |
C17 | O3 | C18 | H18B | 60.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
H4 | C4 | C5 | C6 | 179.1° | 179.7° |
H4 | C4 | C5 | H5 | 0.9° | 0.0° |
C8 | C7 | C10 | C11 | 87.4° | 95.0° |
C8 | C7 | C10 | H10 | 32.6° | 25.0° |
C8 | C7 | C10 | H10A | 152.6° | 145.0° |
C7 | C8 | N1 | HN1 | 179.3° | 179.9° |
C10 | C7 | C8 | H8 | 0.3° | 0.1° |
C7 | C10 | C11 | H10 | 120.0° | 120.0° |
C7 | C10 | C11 | H10A | 120.0° | 120.0° |
C7 | C10 | H10 | H10A | 120.6° | 120.0° |
C7 | C10 | C11 | H11 | 34.4° | 60.0° |
C7 | C10 | C11 | H11A | 85.6° | 60.0° |
H8 | C8 | N1 | HN1 | 0.7° | 0.0° |
C11 | C10 | H10 | H10A | 120.5° | 120.0° |
C10 | C11 | H11 | H11A | 119.4° | 120.0° |
H10 | C10 | C11 | H11 | 85.6° | 60.0° |
H10 | C10 | C11 | H11A | 154.4° | NaN° |
H10A | C10 | C11 | H11 | 154.4° | NaN° |
H10A | C10 | C11 | H11A | 34.4° | 60.0° |
C13 | C14 | H14 | H14A | 120.0° | 120.0° |
C13 | C14 | H14 | H14B | 120.0° | 120.0° |
C13 | C14 | H14A | H14B | 120.0° | 119.9° |
OXT | C13 | C14 | H14 | 0.0° | 180.0° |
OXT | C13 | C14 | H14A | 120.0° | 60.0° |
OXT | C13 | C14 | H14B | 120.0° | 59.9° |
H14 | C14 | H14A | H14B | 120.0° | 120.0° |
H18 | C18 | H18A | H18B | 120.0° | 120.0° |