M4L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
C1 | O | sing | 1.36Å | 1.37Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
O1 | C6 | doub | 1.21Å | 1.23Å | |
O | C | sing | 1.43Å | 1.43Å | |
BR | C12 | sing | 1.89Å | 1.90Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | O2 | sing | 1.43Å | 1.42Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C10 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C11 | H6 | sing | 1.08Å | 1.08Å | |
C2 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
O2 | H12 | sing | 0.97Å | 0.95Å | |
C3 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.7° | 121.9° |
N | C3 | C2 | 124.1° | 121.0° |
N | C3 | H13 | 117.9° | 119.5° |
N | C4 | C5 | 123.7° | 120.7° |
N | C4 | H2 | 118.2° | 119.6° |
C3 | C2 | C1 | 117.4° | 119.1° |
C3 | C2 | H7 | 121.3° | 120.4° |
C2 | C3 | H13 | 117.9° | 119.5° |
C4 | C5 | C1 | 116.8° | 119.0° |
C4 | C5 | N1 | 126.0° | 120.5° |
C5 | C4 | H2 | 118.1° | 119.7° |
C2 | C1 | C5 | 120.2° | 118.3° |
C2 | C1 | O | 125.0° | 120.9° |
C1 | C2 | H7 | 121.3° | 120.5° |
C1 | C5 | N1 | 117.0° | 120.5° |
C5 | C1 | O | 114.7° | 120.8° |
C5 | N1 | C6 | 123.5° | 120.1° |
C5 | N1 | H1 | 118.2° | 120.0° |
C1 | O | C | 118.0° | 117.0° |
N1 | C6 | O1 | 123.4° | 120.0° |
N1 | C6 | C7 | 117.1° | 120.0° |
C6 | N1 | H1 | 118.2° | 120.0° |
O1 | C6 | C7 | 119.4° | 120.0° |
O | C | H9 | 109.5° | 109.5° |
O | C | H10 | 109.5° | 109.5° |
O | C | H11 | 109.4° | 109.4° |
BR | C12 | C13 | 118.8° | 120.0° |
BR | C12 | C11 | 119.1° | 120.0° |
C6 | C7 | O2 | 113.0° | 109.4° |
C6 | C7 | C8 | 114.8° | 109.5° |
C6 | C7 | H3 | 103.7° | 109.5° |
C12 | C13 | C8 | 119.4° | 120.0° |
C13 | C12 | C11 | 122.0° | 119.9° |
C12 | C13 | H5 | 120.3° | 119.9° |
C13 | C8 | C7 | 120.0° | 120.0° |
C13 | C8 | C9 | 119.2° | 120.0° |
C8 | C13 | H5 | 120.3° | 120.0° |
C12 | C11 | C10 | 118.4° | 120.0° |
C12 | C11 | H6 | 120.8° | 120.0° |
O2 | C7 | C8 | 115.2° | 109.5° |
O2 | C7 | H3 | 104.6° | 109.5° |
C7 | O2 | H12 | 109.5° | 114.1° |
C7 | C8 | C9 | 120.5° | 120.0° |
C8 | C7 | H3 | 103.7° | 109.5° |
C8 | C9 | C10 | 120.7° | 120.0° |
C8 | C9 | H8 | 119.7° | 120.0° |
C11 | C10 | C9 | 120.3° | 120.0° |
C11 | C10 | H4 | 119.9° | 120.0° |
C10 | C11 | H6 | 120.8° | 120.0° |
C9 | C10 | H4 | 119.9° | 120.0° |
C10 | C9 | H8 | 119.6° | 120.0° |
H9 | C | H10 | 109.4° | 109.5° |
H9 | C | H11 | 109.5° | 109.5° |
H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H13 | 180.0° | 179.5° |
C3 | N | C4 | C5 | 0.6° | 0.0° |
N | C3 | C2 | C1 | 0.5° | 0.8° |
C3 | N | C4 | H2 | 179.4° | 179.7° |
N | C3 | C2 | H7 | 179.5° | 179.7° |
C4 | N | C3 | C2 | 0.1° | 0.5° |
N | C4 | C5 | H2 | 180.0° | 179.7° |
N | C4 | C5 | C1 | 0.5° | 0.2° |
N | C4 | C5 | N1 | 175.5° | 179.7° |
C4 | N | C3 | H13 | 179.9° | 180.0° |
C3 | C2 | C1 | H7 | 180.0° | 179.5° |
C3 | C2 | C1 | C5 | 0.5° | 0.6° |
C3 | C2 | C1 | O | 177.3° | 179.5° |
C4 | C5 | C1 | C2 | 0.1° | 0.1° |
C4 | C5 | C1 | N1 | 176.4° | 179.9° |
C4 | C5 | C1 | O | 178.0° | 180.0° |
C4 | C5 | N1 | C6 | 88.5° | 34.7° |
C4 | C5 | N1 | H1 | 91.5° | 145.7° |
C2 | C1 | C5 | O | 178.1° | 179.9° |
C2 | C1 | C5 | N1 | 176.5° | 180.0° |
C2 | C1 | O | C | 2.9° | 0.1° |
C1 | C2 | C3 | H13 | 179.6° | 179.7° |
C1 | C5 | N1 | C6 | 87.4° | 145.3° |
C5 | C1 | O | C | 179.1° | 180.0° |
C1 | C5 | N1 | H1 | 92.5° | 34.4° |
C1 | C5 | C4 | H2 | 179.5° | 180.0° |
C5 | C1 | C2 | H7 | 179.4° | 180.0° |
N1 | C5 | C1 | O | 1.6° | 0.1° |
C5 | N1 | C6 | H1 | 180.0° | 179.7° |
C5 | N1 | C6 | O1 | 10.4° | 4.8° |
C5 | N1 | C6 | C7 | 171.2° | 175.2° |
N1 | C5 | C4 | H2 | 4.5° | 0.0° |
O | C1 | C2 | H7 | 2.7° | 0.0° |
C1 | O | C | H9 | 180.0° | 180.0° |
C1 | O | C | H10 | 60.0° | 59.9° |
C1 | O | C | H11 | 60.0° | 60.0° |
N1 | C6 | O1 | C7 | 178.3° | 180.0° |
N1 | C6 | C7 | O2 | 6.6° | 175.0° |
N1 | C6 | C7 | C8 | 141.5° | 65.0° |
N1 | C6 | C7 | H3 | 106.1° | 55.0° |
O1 | C6 | C7 | O2 | 171.8° | 5.0° |
O1 | C6 | C7 | C8 | 36.9° | 115.0° |
O1 | C6 | N1 | H1 | 169.6° | 175.6° |
O1 | C6 | C7 | H3 | 75.5° | 125.0° |
O | C | H9 | H10 | 120.0° | 120.0° |
O | C | H9 | H11 | 120.0° | 120.0° |
O | C | H10 | H11 | 120.0° | 120.0° |
BR | C12 | C13 | C11 | 175.7° | 180.0° |
BR | C12 | C13 | C8 | 174.3° | 180.0° |
BR | C12 | C11 | C10 | 172.7° | 179.8° |
BR | C12 | C13 | H5 | 5.7° | 0.0° |
BR | C12 | C11 | H6 | 7.3° | 0.3° |
C6 | C7 | C8 | C13 | 71.3° | 79.7° |
C6 | C7 | O2 | C8 | 134.7° | 120.0° |
C6 | C7 | O2 | H3 | 112.1° | 120.0° |
C6 | C7 | C8 | H3 | 112.4° | 120.0° |
C6 | C7 | C8 | C9 | 101.8° | 100.0° |
C7 | C6 | N1 | H1 | 8.8° | 4.4° |
C6 | C7 | O2 | H12 | 180.0° | 60.0° |
C12 | C13 | C8 | H5 | 180.0° | 180.0° |
C12 | C13 | C8 | C7 | 171.8° | 180.0° |
C12 | C13 | C8 | C9 | 1.5° | 0.2° |
C13 | C12 | C11 | C10 | 3.0° | 0.2° |
C13 | C12 | C11 | H6 | 177.0° | 179.7° |
C8 | C13 | C12 | C11 | 1.4° | 0.0° |
C13 | C8 | C7 | O2 | 62.6° | 40.2° |
C13 | C8 | C7 | C9 | 173.2° | 179.8° |
C13 | C8 | C9 | C10 | 2.8° | 0.2° |
C13 | C8 | C7 | H3 | 176.3° | 160.3° |
C13 | C8 | C9 | H8 | 177.2° | 179.7° |
C12 | C11 | C10 | H6 | 180.0° | 179.9° |
C12 | C11 | C10 | C9 | 1.7° | 0.2° |
C12 | C11 | C10 | H4 | 178.4° | 180.0° |
C11 | C12 | C13 | H5 | 178.5° | 180.0° |
O2 | C7 | C8 | H3 | 113.8° | 120.0° |
O2 | C7 | C8 | C9 | 124.3° | 140.0° |
C7 | C8 | C9 | C10 | 170.5° | 180.0° |
C7 | C8 | C13 | H5 | 8.2° | 0.0° |
C7 | C8 | C9 | H8 | 9.6° | 0.0° |
C8 | C7 | O2 | H12 | 45.4° | 59.9° |
C8 | C9 | C10 | C11 | 1.2° | 0.0° |
C8 | C9 | C10 | H8 | 180.0° | 179.9° |
C9 | C8 | C7 | H3 | 10.5° | 20.0° |
C8 | C9 | C10 | H4 | 178.8° | 179.8° |
C9 | C8 | C13 | H5 | 178.6° | 179.8° |
C11 | C10 | C9 | H4 | 180.0° | 179.8° |
C11 | C10 | C9 | H8 | 178.8° | 179.9° |
C9 | C10 | C11 | H6 | 178.4° | 179.7° |
H3 | C7 | O2 | H12 | 67.9° | 180.0° |
H4 | C10 | C11 | H6 | 1.6° | 0.0° |
H4 | C10 | C9 | H8 | 1.2° | 0.3° |
H7 | C2 | C3 | H13 | 0.5° | 0.2° |
H9 | C | H10 | H11 | 120.0° | 120.0° |