ZIM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | N1 | sing | 1.40Å | 1.41Å | |
N1 | C7 | sing | 1.35Å | 1.37Å | |
C7 | O1 | doub | 1.22Å | 1.24Å | |
C7 | N2 | sing | 1.35Å | 1.36Å | |
N2 | C8 | sing | 1.47Å | 1.47Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
C9 | N3 | sing | 1.47Å | 1.46Å | |
N3 | C10 | sing | 1.47Å | 1.47Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
N3 | C12 | sing | 1.35Å | 1.34Å | |
C12 | O2 | doub | 1.22Å | 1.22Å | |
C12 | C13 | sing | 1.47Å | 1.44Å | |
C13 | C14 | doub | 1.37Å | 1.35Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
C16 | O3 | sing | 1.34Å | 1.36Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
N2 | C11 | sing | 1.47Å | 1.47Å | |
C13 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
N1 | H5 | sing | 0.97Å | 1.00Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C1 | CL1 | sing | 1.74Å | 1.74Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 119.7° | 120.0° |
C2 | C1 | C6 | 120.4° | 119.9° |
C1 | C2 | H1 | 120.2° | 120.0° |
C2 | C1 | CL1 | 119.1° | 120.0° |
C2 | C3 | C4 | 120.3° | 120.2° |
C3 | C2 | H1 | 120.2° | 119.9° |
C2 | C3 | H2 | 119.9° | 119.9° |
C3 | C4 | C5 | 120.4° | 120.1° |
C3 | C4 | H3 | 119.8° | 119.9° |
C4 | C3 | H2 | 119.8° | 119.9° |
C4 | C5 | C6 | 120.2° | 119.9° |
C5 | C4 | H3 | 119.8° | 120.0° |
C4 | C5 | H4 | 119.9° | 120.0° |
C5 | C6 | N1 | 119.8° | 120.0° |
C5 | C6 | C1 | 118.9° | 119.9° |
C6 | C5 | H4 | 119.9° | 120.1° |
C6 | N1 | C7 | 123.8° | 120.0° |
N1 | C6 | C1 | 121.3° | 120.1° |
C6 | N1 | H5 | 118.1° | 120.0° |
N1 | C7 | O1 | 120.8° | 120.0° |
N1 | C7 | N2 | 117.3° | 120.0° |
C7 | N1 | H5 | 118.1° | 120.0° |
O1 | C7 | N2 | 121.8° | 120.0° |
C7 | N2 | C8 | 125.8° | 120.6° |
C7 | N2 | C11 | 118.3° | 120.8° |
N2 | C8 | C9 | 111.9° | 108.5° |
C8 | N2 | C11 | 115.3° | 118.6° |
N2 | C8 | H6 | 108.9° | 109.4° |
N2 | C8 | H7 | 108.9° | 110.2° |
C8 | C9 | N3 | 108.6° | 108.6° |
C9 | C8 | H6 | 108.9° | 109.6° |
C9 | C8 | H7 | 108.9° | 109.5° |
C8 | C9 | H9 | 109.7° | 109.6° |
C8 | C9 | H8 | 109.7° | 109.6° |
C9 | N3 | C10 | 110.4° | 118.9° |
C9 | N3 | C12 | 121.3° | 120.6° |
N3 | C9 | H9 | 109.7° | 109.6° |
N3 | C9 | H8 | 109.7° | 109.6° |
N3 | C10 | C11 | 109.6° | 108.6° |
C10 | N3 | C12 | 128.3° | 120.6° |
N3 | C10 | H10 | 109.4° | 109.6° |
N3 | C10 | H11 | 109.4° | 109.6° |
C10 | C11 | N2 | 112.4° | 108.6° |
C11 | C10 | H10 | 109.4° | 109.6° |
C11 | C10 | H11 | 109.4° | 109.6° |
C10 | C11 | H13 | 108.7° | 109.6° |
C10 | C11 | H12 | 108.8° | 109.6° |
N3 | C12 | O2 | 119.6° | 120.0° |
N3 | C12 | C13 | 123.8° | 120.0° |
O2 | C12 | C13 | 116.3° | 120.0° |
C12 | C13 | C14 | 129.9° | 126.0° |
C12 | C13 | O3 | 119.7° | 126.0° |
C13 | C14 | C15 | 106.8° | 106.7° |
C14 | C13 | O3 | 110.3° | 108.0° |
C13 | C14 | H14 | 126.6° | 126.6° |
C14 | C15 | C16 | 106.3° | 107.1° |
C14 | C15 | H15 | 126.9° | 126.5° |
C15 | C14 | H14 | 126.6° | 126.6° |
C15 | C16 | O3 | 110.1° | 108.8° |
C16 | C15 | H15 | 126.8° | 126.4° |
C15 | C16 | H16 | 125.0° | 125.6° |
C16 | O3 | C13 | 106.5° | 109.4° |
O3 | C16 | H16 | 124.9° | 125.6° |
C6 | C1 | CL1 | 120.4° | 120.1° |
N2 | C11 | H13 | 108.7° | 109.6° |
N2 | C11 | H12 | 108.7° | 109.6° |
H6 | C8 | H7 | 109.4° | 109.6° |
H10 | C10 | H11 | 109.5° | 109.7° |
H9 | C9 | H8 | 109.5° | 109.8° |
H13 | C11 | H12 | 109.5° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | C4 | 1.1° | 0.5° |
C2 | C1 | C6 | C5 | 0.3° | 0.0° |
C2 | C1 | C6 | N1 | 179.7° | 180.0° |
C2 | C1 | C6 | CL1 | 179.7° | 179.8° |
C1 | C2 | C3 | H2 | 178.9° | 180.0° |
C2 | C3 | C4 | H2 | 180.0° | 179.5° |
C2 | C3 | C4 | C5 | 1.0° | 0.5° |
C3 | C2 | C1 | C6 | 0.4° | 0.2° |
C2 | C3 | C4 | H3 | 178.9° | 179.7° |
C3 | C2 | C1 | CL1 | 179.3° | 179.9° |
C3 | C4 | C5 | H3 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 0.2° | 0.2° |
C3 | C4 | C5 | H4 | 179.8° | 179.8° |
C4 | C3 | C2 | H1 | 178.9° | 179.7° |
C4 | C5 | C6 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | N1 | 179.8° | 180.0° |
C4 | C5 | C6 | C1 | 0.5° | 0.1° |
C5 | C4 | C3 | H2 | 179.0° | 180.0° |
C5 | C6 | N1 | C1 | 179.4° | 179.9° |
C5 | C6 | N1 | C7 | 101.2° | 25.1° |
C5 | C6 | N1 | H5 | 78.8° | 155.2° |
C6 | C5 | C4 | H3 | 179.8° | 180.0° |
C5 | C6 | C1 | CL1 | 179.9° | 179.8° |
C6 | N1 | C7 | H5 | 180.0° | 179.7° |
C6 | N1 | C7 | O1 | 5.8° | 3.6° |
C6 | N1 | C7 | N2 | 171.5° | 176.4° |
N1 | C6 | C5 | H4 | 0.2° | 0.0° |
N1 | C6 | C1 | CL1 | 0.5° | 0.2° |
N1 | C7 | O1 | N2 | 177.2° | 180.0° |
N1 | C7 | N2 | C8 | 6.7° | 175.1° |
C7 | N1 | C6 | C1 | 78.1° | 155.0° |
N1 | C7 | N2 | C11 | 164.2° | 5.5° |
O1 | C7 | N2 | C8 | 176.0° | 4.9° |
O1 | C7 | N2 | C11 | 13.0° | 174.5° |
O1 | C7 | N1 | H5 | 174.2° | 176.6° |
C7 | N2 | C8 | C11 | 171.2° | 179.4° |
C7 | N2 | C8 | C9 | 141.8° | 124.8° |
C7 | N2 | C11 | C10 | 143.0° | 124.9° |
N2 | C7 | N1 | H5 | 8.5° | 3.4° |
C7 | N2 | C8 | H6 | 97.9° | 5.3° |
C7 | N2 | C8 | H7 | 21.4° | 115.3° |
C7 | N2 | C11 | H13 | 96.6° | 5.2° |
C7 | N2 | C11 | H12 | 22.6° | 115.3° |
N2 | C8 | C9 | H6 | 120.4° | 119.4° |
N2 | C8 | C9 | H7 | 120.4° | 120.3° |
N2 | C8 | C9 | N3 | 55.1° | 49.8° |
C8 | N2 | C11 | C10 | 45.1° | 55.6° |
N2 | C8 | H6 | H7 | 118.9° | 120.9° |
N2 | C8 | C9 | H9 | 174.9° | 169.5° |
N2 | C8 | C9 | H8 | 64.8° | 69.9° |
C8 | N2 | C11 | H13 | 75.3° | 175.4° |
C8 | N2 | C11 | H12 | 165.6° | 64.1° |
C8 | C9 | N3 | H9 | 119.9° | 119.8° |
C8 | C9 | N3 | H8 | 119.9° | 119.7° |
C8 | C9 | N3 | C10 | 63.9° | 55.2° |
C8 | C9 | N3 | C12 | 113.9° | 124.5° |
C9 | C8 | N2 | C11 | 47.1° | 55.8° |
C9 | C8 | H6 | H7 | 118.9° | 120.3° |
C8 | C9 | H9 | H8 | 120.4° | 120.4° |
C9 | N3 | C10 | C12 | 177.7° | 179.7° |
C9 | N3 | C10 | C11 | 62.2° | 55.0° |
C9 | N3 | C12 | O2 | 11.8° | 7.4° |
C9 | N3 | C12 | C13 | 161.8° | 172.6° |
N3 | C9 | C8 | H6 | 65.3° | 169.1° |
N3 | C9 | C8 | H7 | 175.5° | 70.5° |
C9 | N3 | C10 | H10 | 177.7° | 64.8° |
C9 | N3 | C10 | H11 | 57.8° | 174.7° |
N3 | C9 | H9 | H8 | 120.4° | 120.4° |
N3 | C10 | C11 | H10 | 120.0° | 119.7° |
N3 | C10 | C11 | H11 | 120.0° | 119.8° |
C10 | N3 | C12 | O2 | 170.7° | 172.3° |
C10 | N3 | C12 | C13 | 15.6° | 7.7° |
N3 | C10 | C11 | N2 | 51.5° | 49.4° |
N3 | C10 | H10 | H11 | 119.9° | 120.5° |
C10 | N3 | C9 | H9 | 176.2° | 175.0° |
C10 | N3 | C9 | H8 | 56.0° | 64.5° |
N3 | C10 | C11 | H13 | 69.0° | 169.1° |
N3 | C10 | C11 | H12 | 171.9° | 70.4° |
C11 | C10 | N3 | C12 | 115.4° | 124.8° |
C10 | C11 | N2 | H13 | 120.4° | 119.7° |
C10 | C11 | N2 | H12 | 120.4° | 119.8° |
C11 | C10 | H10 | H11 | 119.9° | 120.4° |
C10 | C11 | H13 | H12 | 118.7° | 120.4° |
N3 | C12 | O2 | C13 | 174.1° | 180.0° |
N3 | C12 | C13 | C14 | 170.7° | 174.3° |
N3 | C12 | C13 | O3 | 12.7° | 5.4° |
C12 | N3 | C10 | H10 | 4.6° | 115.5° |
C12 | N3 | C10 | H11 | 124.6° | 5.0° |
C12 | N3 | C9 | H9 | 5.9° | 4.7° |
C12 | N3 | C9 | H8 | 126.2° | 115.8° |
O2 | C12 | C13 | C14 | 15.5° | 5.6° |
O2 | C12 | C13 | O3 | 161.1° | 174.6° |
C12 | C13 | C14 | O3 | 176.9° | 179.8° |
C12 | C13 | C14 | C15 | 177.2° | 179.8° |
C12 | C13 | O3 | C16 | 177.7° | 179.8° |
C12 | C13 | C14 | H14 | 2.8° | 0.3° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.0° | 0.0° |
C14 | C13 | O3 | C16 | 0.5° | 0.0° |
C13 | C14 | C15 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | O3 | 0.3° | 0.0° |
C15 | C14 | C13 | O3 | 0.3° | 0.0° |
C14 | C15 | C16 | H16 | 179.7° | 180.0° |
C15 | C16 | O3 | H16 | 180.0° | 180.0° |
C15 | C16 | O3 | C13 | 0.5° | 0.0° |
C16 | C15 | C14 | H14 | 180.0° | 180.0° |
O3 | C16 | C15 | H15 | 179.7° | 179.9° |
C1 | C6 | N1 | H5 | 101.9° | 24.8° |
C1 | C6 | C5 | H4 | 179.5° | 180.0° |
C6 | C1 | C2 | H1 | 179.6° | 180.0° |
C11 | N2 | C8 | H6 | 73.3° | 175.3° |
C11 | N2 | C8 | H7 | 167.5° | 64.1° |
N2 | C11 | C10 | H10 | 171.5° | 70.3° |
N2 | C11 | C10 | H11 | 68.5° | 169.2° |
N2 | C11 | H13 | H12 | 118.7° | 120.4° |
O3 | C13 | C14 | H14 | 179.7° | 179.9° |
C13 | O3 | C16 | H16 | 179.5° | 180.0° |
H3 | C4 | C5 | H4 | 0.2° | 0.0° |
H3 | C4 | C3 | H2 | 1.1° | 0.2° |
H6 | C8 | C9 | H9 | 54.6° | 71.1° |
H6 | C8 | C9 | H8 | 174.9° | 49.4° |
H7 | C8 | C9 | H9 | 64.7° | 49.2° |
H7 | C8 | C9 | H8 | 55.6° | 169.8° |
H10 | C10 | C11 | H13 | 51.0° | 49.4° |
H10 | C10 | C11 | H12 | 68.1° | 169.9° |
H11 | C10 | C11 | H13 | 171.0° | 71.1° |
H11 | C10 | C11 | H12 | 51.9° | 49.4° |
H15 | C15 | C14 | H14 | 0.0° | 0.1° |
H15 | C15 | C16 | H16 | 0.3° | 0.1° |
H1 | C2 | C3 | H2 | 1.1° | 0.2° |
H1 | C2 | C1 | CL1 | 0.7° | 0.2° |