ZQ0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.51Å | |
C4 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C5 | sing | 1.35Å | 1.31Å | |
C5 | O1 | doub | 1.22Å | 1.24Å | |
C5 | N2 | sing | 1.35Å | 1.36Å | |
N2 | C6 | sing | 1.47Å | 1.47Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C7 | N3 | sing | 1.47Å | 1.46Å | |
N3 | C8 | sing | 1.47Å | 1.46Å | |
C8 | C9 | sing | 1.53Å | 1.51Å | |
N3 | C10 | sing | 1.35Å | 1.34Å | |
C10 | O2 | doub | 1.22Å | 1.22Å | |
C10 | C11 | sing | 1.47Å | 1.45Å | |
C11 | C12 | doub | 1.36Å | 1.35Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
C13 | C14 | doub | 1.35Å | 1.34Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.48Å | |
C14 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
N2 | C9 | sing | 1.47Å | 1.47Å | |
C11 | O3 | sing | 1.35Å | 1.39Å | Aromatic |
N1 | H10 | sing | 0.97Å | 1.00Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C6 | H12 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H14 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H20 | sing | 1.08Å | 1.08Å | |
C15 | H23 | sing | 1.09Å | 1.10Å | |
C15 | H22 | sing | 1.09Å | 1.10Å | |
C15 | H21 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C12 | H19 | sing | 1.08Å | 1.08Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C3 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 113.8° | 109.4° |
C2 | C1 | H2 | 109.5° | 109.4° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C1 | C2 | H4 | 108.4° | 109.5° |
C1 | C2 | H5 | 108.4° | 109.5° |
C2 | C3 | C4 | 113.9° | 109.4° |
C3 | C2 | H4 | 108.4° | 109.5° |
C3 | C2 | H5 | 108.4° | 109.5° |
C2 | C3 | H6 | 108.4° | 109.5° |
C2 | C3 | H7 | 108.3° | 109.4° |
C3 | C4 | N1 | 111.7° | 109.5° |
C3 | C4 | H9 | 108.9° | 109.5° |
C3 | C4 | H8 | 108.9° | 109.5° |
C4 | C3 | H6 | 108.4° | 109.4° |
C4 | C3 | H7 | 108.4° | 109.5° |
C4 | N1 | C5 | 123.0° | 120.0° |
C4 | N1 | H10 | 118.5° | 120.0° |
N1 | C4 | H9 | 108.9° | 109.4° |
N1 | C4 | H8 | 108.9° | 109.5° |
N1 | C5 | O1 | 120.4° | 120.0° |
N1 | C5 | N2 | 118.5° | 120.0° |
C5 | N1 | H10 | 118.5° | 120.0° |
O1 | C5 | N2 | 121.1° | 120.0° |
C5 | N2 | C6 | 121.0° | 120.6° |
C5 | N2 | C9 | 125.1° | 120.4° |
N2 | C6 | C7 | 112.1° | 108.8° |
C6 | N2 | C9 | 113.7° | 119.0° |
N2 | C6 | H12 | 108.8° | 109.2° |
N2 | C6 | H11 | 108.8° | 110.0° |
C6 | C7 | N3 | 109.7° | 108.6° |
C7 | C6 | H12 | 108.8° | 109.6° |
C7 | C6 | H11 | 108.8° | 109.6° |
C6 | C7 | H14 | 109.4° | 109.6° |
C6 | C7 | H13 | 109.5° | 109.6° |
C7 | N3 | C8 | 111.3° | 118.8° |
C7 | N3 | C10 | 128.6° | 120.6° |
N3 | C7 | H14 | 109.4° | 109.6° |
N3 | C7 | H13 | 109.4° | 109.6° |
N3 | C8 | C9 | 108.6° | 108.6° |
C8 | N3 | C10 | 120.0° | 120.6° |
N3 | C8 | H15 | 109.7° | 109.6° |
N3 | C8 | H16 | 109.7° | 109.7° |
C8 | C9 | N2 | 111.2° | 108.6° |
C9 | C8 | H15 | 109.7° | 109.6° |
C9 | C8 | H16 | 109.7° | 109.6° |
C8 | C9 | H18 | 109.1° | 109.6° |
C8 | C9 | H17 | 109.0° | 109.5° |
N3 | C10 | O2 | 118.1° | 120.0° |
N3 | C10 | C11 | 124.8° | 120.0° |
O2 | C10 | C11 | 116.9° | 120.0° |
C10 | C11 | C12 | 130.0° | 126.0° |
C10 | C11 | O3 | 120.8° | 126.0° |
C11 | C12 | C13 | 107.0° | 106.7° |
C12 | C11 | O3 | 109.2° | 108.0° |
C11 | C12 | H19 | 126.5° | 126.7° |
C12 | C13 | C14 | 107.2° | 107.1° |
C12 | C13 | H20 | 126.4° | 126.4° |
C13 | C12 | H19 | 126.5° | 126.6° |
C13 | C14 | C15 | 133.9° | 125.6° |
C13 | C14 | O3 | 110.1° | 108.7° |
C14 | C13 | H20 | 126.4° | 126.4° |
C15 | C14 | O3 | 116.1° | 125.6° |
C14 | C15 | H23 | 109.5° | 109.5° |
C14 | C15 | H22 | 109.5° | 109.5° |
C14 | C15 | H21 | 109.4° | 109.4° |
C14 | O3 | C11 | 106.5° | 109.4° |
N2 | C9 | H18 | 109.0° | 109.6° |
N2 | C9 | H17 | 109.0° | 109.8° |
H9 | C4 | H8 | 109.5° | 109.5° |
H12 | C6 | H11 | 109.4° | 109.6° |
H14 | C7 | H13 | 109.5° | 109.8° |
H15 | C8 | H16 | 109.5° | 109.7° |
H23 | C15 | H22 | 109.5° | 109.5° |
H23 | C15 | H21 | 109.5° | 109.5° |
H22 | C15 | H21 | 109.5° | 109.5° |
H2 | C1 | H1 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.5° |
H4 | C2 | H5 | 109.5° | 109.5° |
H6 | C3 | H7 | 109.4° | 109.6° |
H18 | C9 | H17 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H4 | 120.6° | 120.0° |
C1 | C2 | C3 | H5 | 120.6° | 120.0° |
C1 | C2 | C3 | C4 | 46.4° | NaN° |
C2 | C1 | H2 | H1 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C1 | C2 | H4 | H5 | 118.0° | 120.0° |
C1 | C2 | C3 | H6 | 74.2° | 60.1° |
C1 | C2 | C3 | H7 | 167.1° | 60.0° |
C2 | C3 | C4 | H6 | 120.7° | 120.0° |
C2 | C3 | C4 | H7 | 120.7° | 120.0° |
C2 | C3 | C4 | N1 | 176.6° | 180.0° |
C2 | C3 | C4 | H9 | 63.0° | 60.0° |
C2 | C3 | C4 | H8 | 56.3° | 60.0° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | H1 | 60.0° | 60.0° |
C3 | C2 | C1 | H3 | 60.0° | 60.0° |
C3 | C2 | H4 | H5 | 118.0° | 120.0° |
C2 | C3 | H6 | H7 | 117.9° | 120.0° |
C3 | C4 | N1 | H9 | 120.3° | 120.0° |
C3 | C4 | N1 | H8 | 120.3° | 120.0° |
C3 | C4 | N1 | C5 | 83.0° | 180.0° |
C3 | C4 | N1 | H10 | 97.0° | 0.3° |
C3 | C4 | H9 | H8 | 119.0° | 120.0° |
C4 | C3 | C2 | H4 | 167.1° | 60.0° |
C4 | C3 | C2 | H5 | 74.2° | 60.0° |
C4 | C3 | H6 | H7 | 118.0° | 120.0° |
C4 | N1 | C5 | H10 | 180.0° | 179.7° |
C4 | N1 | C5 | O1 | 0.0° | 5.3° |
C4 | N1 | C5 | N2 | 179.1° | 174.7° |
N1 | C4 | H9 | H8 | 119.0° | 120.0° |
N1 | C4 | C3 | H6 | 56.0° | 60.0° |
N1 | C4 | C3 | H7 | 62.7° | 60.0° |
N1 | C5 | O1 | N2 | 179.1° | 180.0° |
N1 | C5 | N2 | C6 | 172.3° | 5.2° |
N1 | C5 | N2 | C9 | 11.8° | 174.3° |
C5 | N1 | C4 | H9 | 156.7° | 60.0° |
C5 | N1 | C4 | H8 | 37.3° | 60.0° |
O1 | C5 | N2 | C6 | 6.9° | 174.9° |
O1 | C5 | N2 | C9 | 169.1° | 5.7° |
O1 | C5 | N1 | H10 | 180.0° | 175.0° |
C5 | N2 | C6 | C9 | 176.3° | 179.5° |
C5 | N2 | C6 | C7 | 134.3° | 124.8° |
C5 | N2 | C9 | C8 | 132.0° | 124.7° |
N2 | C5 | N1 | H10 | 0.9° | 5.0° |
C5 | N2 | C6 | H12 | 13.9° | 115.5° |
C5 | N2 | C6 | H11 | 105.3° | 4.8° |
C5 | N2 | C9 | H18 | 11.8° | 4.9° |
C5 | N2 | C9 | H17 | 107.7° | 115.6° |
N2 | C6 | C7 | H12 | 120.4° | 119.4° |
N2 | C6 | C7 | H11 | 120.4° | 120.3° |
N2 | C6 | C7 | N3 | 52.2° | 49.1° |
C6 | N2 | C9 | C8 | 51.8° | 54.8° |
N2 | C6 | H12 | H11 | 118.8° | 120.5° |
N2 | C6 | C7 | H14 | 67.8° | 168.8° |
N2 | C6 | C7 | H13 | 172.2° | 70.7° |
C6 | N2 | C9 | H18 | 172.1° | 174.6° |
C6 | N2 | C9 | H17 | 68.5° | 64.9° |
C6 | C7 | N3 | H14 | 120.0° | 119.7° |
C6 | C7 | N3 | H13 | 120.0° | 119.8° |
C6 | C7 | N3 | C8 | 59.9° | 55.2° |
C6 | C7 | N3 | C10 | 116.0° | 125.0° |
C7 | C6 | N2 | C9 | 49.4° | 54.7° |
C7 | C6 | H12 | H11 | 118.7° | 120.3° |
C6 | C7 | H14 | H13 | 120.0° | 120.5° |
C7 | N3 | C8 | C10 | 176.3° | 179.7° |
C7 | N3 | C8 | C9 | 62.2° | 55.4° |
C7 | N3 | C10 | O2 | 163.1° | 174.2° |
C7 | N3 | C10 | C11 | 22.2° | 5.8° |
N3 | C7 | C6 | H12 | 172.6° | 70.3° |
N3 | C7 | C6 | H11 | 68.2° | 169.4° |
N3 | C7 | H14 | H13 | 119.9° | 120.4° |
C7 | N3 | C8 | H15 | 57.7° | 64.3° |
C7 | N3 | C8 | H16 | 177.9° | 175.2° |
N3 | C8 | C9 | H15 | 119.9° | 119.7° |
N3 | C8 | C9 | H16 | 119.9° | 119.8° |
C8 | N3 | C10 | O2 | 21.3° | 5.5° |
C8 | N3 | C10 | C11 | 153.4° | 174.5° |
N3 | C8 | C9 | N2 | 56.9° | 49.4° |
C8 | N3 | C7 | H14 | 60.2° | 174.9° |
C8 | N3 | C7 | H13 | 179.9° | 64.6° |
N3 | C8 | H15 | H16 | 120.4° | 120.5° |
N3 | C8 | C9 | H18 | 177.2° | 169.1° |
N3 | C8 | C9 | H17 | 63.3° | 70.5° |
C9 | C8 | N3 | C10 | 114.1° | 124.8° |
C8 | C9 | N2 | H18 | 120.3° | 119.7° |
C8 | C9 | N2 | H17 | 120.3° | 119.8° |
C9 | C8 | H15 | H16 | 120.4° | 120.4° |
C8 | C9 | H18 | H17 | 119.2° | 120.3° |
N3 | C10 | O2 | C11 | 175.2° | 180.0° |
N3 | C10 | C11 | C12 | 171.2° | 173.8° |
N3 | C10 | C11 | O3 | 10.1° | 6.4° |
C10 | N3 | C7 | H14 | 123.9° | 5.3° |
C10 | N3 | C7 | H13 | 4.0° | 115.2° |
C10 | N3 | C8 | H15 | 126.0° | 115.5° |
C10 | N3 | C8 | H16 | 5.8° | 5.0° |
O2 | C10 | C11 | C12 | 13.9° | 6.2° |
O2 | C10 | C11 | O3 | 164.7° | 173.6° |
C10 | C11 | C12 | O3 | 178.8° | 179.8° |
C10 | C11 | C12 | C13 | 178.0° | 180.0° |
C10 | C11 | O3 | C14 | 178.0° | 179.8° |
C10 | C11 | C12 | H19 | 2.0° | 0.1° |
C11 | C12 | C13 | H19 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.3° | 0.1° |
C12 | C11 | O3 | C14 | 0.9° | 0.4° |
C11 | C12 | C13 | H20 | 179.7° | 179.8° |
C12 | C13 | C14 | H20 | 180.0° | 179.7° |
C12 | C13 | C14 | C15 | 179.6° | 179.8° |
C12 | C13 | C14 | O3 | 0.2° | 0.3° |
C13 | C12 | C11 | O3 | 0.8° | 0.2° |
C13 | C14 | C15 | O3 | 179.4° | 179.9° |
C13 | C14 | O3 | C11 | 0.7° | 0.4° |
C13 | C14 | C15 | H23 | 179.4° | 89.9° |
C13 | C14 | C15 | H22 | 60.6° | 150.0° |
C13 | C14 | C15 | H21 | 59.3° | 30.1° |
C14 | C13 | C12 | H19 | 179.7° | 180.0° |
C15 | C14 | O3 | C11 | 179.8° | 179.7° |
C15 | C14 | C13 | H20 | 0.4° | 0.1° |
C14 | C15 | H23 | H22 | 120.0° | 120.0° |
C14 | C15 | H23 | H21 | 120.0° | 120.0° |
C14 | C15 | H22 | H21 | 120.0° | 119.9° |
O3 | C14 | C13 | H20 | 179.8° | 180.0° |
O3 | C14 | C15 | H23 | 0.0° | 89.9° |
O3 | C14 | C15 | H22 | 120.0° | 30.1° |
O3 | C14 | C15 | H21 | 120.0° | 150.1° |
C9 | N2 | C6 | H12 | 169.8° | 65.0° |
C9 | N2 | C6 | H11 | 71.0° | 174.7° |
N2 | C9 | C8 | H15 | 62.9° | 70.3° |
N2 | C9 | C8 | H16 | 176.8° | 169.2° |
N2 | C9 | H18 | H17 | 119.2° | 120.6° |
O3 | C11 | C12 | H19 | 179.2° | 179.7° |
H10 | N1 | C4 | H9 | 23.3° | 119.7° |
H10 | N1 | C4 | H8 | 142.7° | 120.3° |
H9 | C4 | C3 | H6 | 176.3° | 180.0° |
H9 | C4 | C3 | H7 | 57.6° | 59.9° |
H8 | C4 | C3 | H6 | 64.4° | 60.0° |
H8 | C4 | C3 | H7 | 177.0° | 180.0° |
H12 | C6 | C7 | H14 | 52.6° | 49.4° |
H12 | C6 | C7 | H13 | 67.3° | 169.9° |
H11 | C6 | C7 | H14 | 171.8° | 70.9° |
H11 | C6 | C7 | H13 | 51.8° | 49.6° |
H15 | C8 | C9 | H18 | 57.3° | 49.4° |
H15 | C8 | C9 | H17 | 176.8° | 169.8° |
H16 | C8 | C9 | H18 | 62.9° | 71.1° |
H16 | C8 | C9 | H17 | 56.6° | 49.3° |
H20 | C13 | C12 | H19 | 0.3° | 0.3° |
H23 | C15 | H22 | H21 | 120.0° | 120.0° |
H2 | C1 | H1 | H3 | 120.0° | 120.0° |
H2 | C1 | C2 | H4 | 59.4° | 59.9° |
H2 | C1 | C2 | H5 | 59.4° | 60.0° |
H1 | C1 | C2 | H4 | 60.7° | 60.0° |
H1 | C1 | C2 | H5 | 179.4° | 180.0° |
H3 | C1 | C2 | H4 | 179.4° | 180.0° |
H3 | C1 | C2 | H5 | 60.7° | 60.0° |
H4 | C2 | C3 | H6 | 46.4° | 59.9° |
H4 | C2 | C3 | H7 | 72.2° | 180.0° |
H5 | C2 | C3 | H6 | 165.1° | 180.0° |
H5 | C2 | C3 | H7 | 46.5° | 60.0° |