ZHX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C16 | N3 | sing | 1.46Å | 1.46Å | |
C1 | C2 | sing | 1.51Å | 1.49Å | |
N3 | C2 | sing | 1.37Å | 1.37Å | |
N3 | N2 | sing | 1.40Å | 1.42Å | |
C2 | C3 | doub | 1.35Å | 1.36Å | |
C8 | C6 | sing | 1.53Å | 1.52Å | |
O1 | C4 | doub | 1.21Å | 1.23Å | |
N2 | C10 | sing | 1.40Å | 1.44Å | |
N2 | C9 | sing | 1.35Å | 1.38Å | |
C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | C9 | sing | 1.46Å | 1.44Å | |
C3 | N1 | sing | 1.41Å | 1.41Å | |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | N1 | sing | 1.35Å | 1.35Å | |
C4 | C5 | sing | 1.51Å | 1.52Å | |
C9 | O2 | doub | 1.22Å | 1.23Å | |
C6 | C5 | sing | 1.53Å | 1.53Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
N1 | H7 | sing | 0.97Å | 1.00Å | |
C7 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C15 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C16 | H20 | sing | 1.09Å | 1.10Å | |
C16 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | N3 | C2 | 128.6° | 125.4° |
C16 | N3 | N2 | 123.3° | 125.4° |
N3 | C16 | H19 | 109.5° | 109.4° |
N3 | C16 | H20 | 109.4° | 109.5° |
N3 | C16 | H21 | 109.5° | 109.5° |
C1 | C2 | N3 | 122.6° | 125.7° |
C1 | C2 | C3 | 129.3° | 125.7° |
C2 | C1 | H1 | 109.5° | 109.4° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.5° |
C2 | N3 | N2 | 108.1° | 109.1° |
N3 | C2 | C3 | 108.2° | 108.6° |
N3 | N2 | C10 | 126.3° | 126.0° |
N3 | N2 | C9 | 108.6° | 108.1° |
C2 | C3 | C9 | 109.7° | 107.2° |
C2 | C3 | N1 | 127.5° | 126.4° |
C8 | C6 | C5 | 111.9° | 109.5° |
C8 | C6 | C7 | 110.3° | 109.5° |
C8 | C6 | H6 | 107.9° | 109.5° |
C6 | C8 | H11 | 109.5° | 109.5° |
C6 | C8 | H12 | 109.5° | 109.5° |
C6 | C8 | H13 | 109.5° | 109.5° |
O1 | C4 | N1 | 121.1° | 120.0° |
O1 | C4 | C5 | 124.0° | 120.1° |
C10 | N2 | C9 | 125.1° | 125.9° |
N2 | C10 | C15 | 120.4° | 120.1° |
N2 | C10 | C11 | 119.4° | 120.1° |
N2 | C9 | C3 | 105.3° | 106.9° |
N2 | C9 | O2 | 124.1° | 126.5° |
C10 | C15 | C14 | 119.4° | 119.9° |
C15 | C10 | C11 | 119.8° | 119.8° |
C10 | C15 | H18 | 120.3° | 120.0° |
C15 | C14 | C13 | 120.9° | 120.1° |
C15 | C14 | H17 | 119.5° | 120.0° |
C14 | C15 | H18 | 120.3° | 120.1° |
C10 | C11 | C12 | 119.7° | 119.9° |
C10 | C11 | H14 | 120.2° | 120.0° |
C9 | C3 | N1 | 122.8° | 126.4° |
C3 | C9 | O2 | 130.4° | 126.6° |
C3 | N1 | C4 | 121.6° | 120.0° |
C3 | N1 | H7 | 119.2° | 120.0° |
C14 | C13 | C12 | 119.3° | 120.1° |
C14 | C13 | H16 | 120.3° | 119.9° |
C13 | C14 | H17 | 119.5° | 119.9° |
C11 | C12 | C13 | 120.6° | 120.1° |
C12 | C11 | H14 | 120.1° | 120.0° |
C11 | C12 | H15 | 119.7° | 120.0° |
C13 | C12 | H15 | 119.7° | 120.0° |
C12 | C13 | H16 | 120.4° | 119.9° |
N1 | C4 | C5 | 115.0° | 119.9° |
C4 | N1 | H7 | 119.2° | 120.1° |
C4 | C5 | C6 | 115.4° | 109.4° |
C4 | C5 | H4 | 108.0° | 109.5° |
C4 | C5 | H5 | 108.0° | 109.5° |
C5 | C6 | C7 | 111.2° | 109.5° |
C6 | C5 | H4 | 108.0° | 109.5° |
C6 | C5 | H5 | 108.0° | 109.4° |
C5 | C6 | H6 | 107.7° | 109.4° |
C7 | C6 | H6 | 107.7° | 109.5° |
C6 | C7 | H8 | 109.5° | 109.5° |
C6 | C7 | H9 | 109.5° | 109.5° |
C6 | C7 | H10 | 109.5° | 109.5° |
H1 | C1 | H2 | 109.4° | 109.5° |
H1 | C1 | H3 | 109.4° | 109.5° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C5 | H5 | 109.4° | 109.5° |
H8 | C7 | H9 | 109.4° | 109.5° |
H8 | C7 | H10 | 109.5° | 109.5° |
H9 | C7 | H10 | 109.5° | 109.4° |
H11 | C8 | H12 | 109.4° | 109.4° |
H11 | C8 | H13 | 109.5° | 109.4° |
H12 | C8 | H13 | 109.5° | 109.5° |
H19 | C16 | H20 | 109.5° | 109.4° |
H19 | C16 | H21 | 109.4° | 109.5° |
H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | N3 | C2 | C1 | 0.6° | 0.0° |
C16 | N3 | C2 | N2 | 179.7° | 179.9° |
C16 | N3 | C2 | C3 | 179.8° | 179.7° |
C16 | N3 | N2 | C10 | 0.5° | 0.0° |
C16 | N3 | N2 | C9 | 177.8° | 179.7° |
N3 | C16 | H19 | H20 | 120.0° | 120.0° |
N3 | C16 | H19 | H21 | 120.0° | 120.1° |
N3 | C16 | H20 | H21 | 120.0° | 120.1° |
C1 | C2 | N3 | C3 | 179.7° | 179.7° |
C1 | C2 | N3 | N2 | 179.1° | 179.9° |
C1 | C2 | C3 | C9 | 178.8° | 180.0° |
C1 | C2 | C3 | N1 | 0.7° | 0.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C2 | N3 | N2 | C10 | 179.8° | 179.9° |
C2 | N3 | N2 | C9 | 2.5° | 0.4° |
N3 | C2 | C3 | C9 | 1.6° | 0.2° |
N3 | C2 | C3 | N1 | 179.7° | 179.7° |
N3 | C2 | C1 | H1 | 180.0° | 179.7° |
N3 | C2 | C1 | H2 | 60.0° | 60.3° |
N3 | C2 | C1 | H3 | 60.0° | 59.8° |
C2 | N3 | C16 | H19 | 180.0° | 5.0° |
C2 | N3 | C16 | H20 | 60.0° | 114.9° |
C2 | N3 | C16 | H21 | 60.0° | 125.1° |
N2 | N3 | C2 | C3 | 0.5° | 0.4° |
N3 | N2 | C10 | C9 | 176.8° | 179.7° |
N3 | N2 | C10 | C15 | 95.9° | 132.8° |
N3 | N2 | C10 | C11 | 91.6° | 47.4° |
N3 | N2 | C9 | C3 | 3.3° | 0.2° |
N3 | N2 | C9 | O2 | 179.3° | 179.7° |
N2 | N3 | C16 | H19 | 0.4° | 175.1° |
N2 | N3 | C16 | H20 | 119.7° | 65.0° |
N2 | N3 | C16 | H21 | 120.3° | 55.1° |
C2 | C3 | C9 | N2 | 3.0° | 0.0° |
C2 | C3 | C9 | N1 | 178.3° | 179.9° |
C2 | C3 | N1 | C4 | 73.2° | 121.6° |
C2 | C3 | C9 | O2 | 178.7° | 180.0° |
C3 | C2 | C1 | H1 | 0.4° | 0.0° |
C3 | C2 | C1 | H2 | 120.4° | 120.0° |
C3 | C2 | C1 | H3 | 119.6° | 119.9° |
C2 | C3 | N1 | H7 | 106.8° | 58.3° |
C8 | C6 | C5 | C4 | 65.1° | 175.0° |
C8 | C6 | C5 | C7 | 123.8° | 120.0° |
C8 | C6 | C5 | H6 | 118.4° | 120.0° |
C8 | C6 | C7 | H6 | 117.5° | 120.0° |
C8 | C6 | C5 | H4 | 174.1° | 65.0° |
C8 | C6 | C5 | H5 | 55.8° | 55.0° |
C8 | C6 | C7 | H8 | 180.0° | 60.0° |
C8 | C6 | C7 | H9 | 60.0° | 180.0° |
C8 | C6 | C7 | H10 | 60.0° | 60.0° |
C6 | C8 | H11 | H12 | 120.0° | 120.1° |
C6 | C8 | H11 | H13 | 120.0° | 120.0° |
C6 | C8 | H12 | H13 | 120.0° | 120.1° |
O1 | C4 | N1 | C3 | 3.3° | 5.0° |
O1 | C4 | N1 | C5 | 179.2° | 180.0° |
O1 | C4 | C5 | C6 | 101.1° | 0.0° |
O1 | C4 | C5 | H4 | 138.0° | 120.0° |
O1 | C4 | C5 | H5 | 19.7° | 120.0° |
O1 | C4 | N1 | H7 | 176.7° | 174.9° |
N2 | C10 | C15 | C11 | 172.5° | 179.8° |
N2 | C10 | C15 | C14 | 177.5° | 179.7° |
C10 | N2 | C9 | C3 | 179.4° | 180.0° |
N2 | C10 | C11 | C12 | 177.2° | 180.0° |
C10 | N2 | C9 | O2 | 3.4° | 0.0° |
N2 | C10 | C11 | H14 | 2.8° | 0.0° |
N2 | C10 | C15 | H18 | 2.5° | 0.1° |
C9 | N2 | C10 | C15 | 80.9° | 46.9° |
C9 | N2 | C10 | C11 | 91.6° | 132.9° |
N2 | C9 | C3 | O2 | 175.6° | 180.0° |
N2 | C9 | C3 | N1 | 178.7° | 179.9° |
C10 | C15 | C14 | H18 | 180.0° | 179.8° |
C10 | C15 | C14 | C13 | 0.9° | 0.6° |
C15 | C10 | C11 | C12 | 4.6° | 0.2° |
C15 | C10 | C11 | H14 | 175.4° | 179.8° |
C10 | C15 | C14 | H17 | 179.0° | 179.7° |
C14 | C15 | C10 | C11 | 5.0° | 0.5° |
C15 | C14 | C13 | H17 | 180.0° | 179.7° |
C15 | C14 | C13 | C12 | 3.6° | 0.3° |
C15 | C14 | C13 | H16 | 176.4° | 179.7° |
C10 | C11 | C12 | H14 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.0° | 0.0° |
C10 | C11 | C12 | H15 | 179.9° | 180.0° |
C11 | C10 | C15 | H18 | 175.0° | 179.7° |
C9 | C3 | N1 | C4 | 104.8° | 58.4° |
C9 | C3 | N1 | H7 | 75.3° | 121.6° |
C3 | N1 | C4 | H7 | 180.0° | 180.0° |
C3 | N1 | C4 | C5 | 175.9° | 175.0° |
N1 | C3 | C9 | O2 | 3.1° | 0.0° |
C14 | C13 | C12 | C11 | 4.0° | 0.0° |
C14 | C13 | C12 | H16 | 180.0° | 180.0° |
C14 | C13 | C12 | H15 | 176.0° | 180.0° |
C13 | C14 | C15 | H18 | 179.1° | 179.7° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | H16 | 176.0° | 180.0° |
C13 | C12 | C11 | H14 | 180.0° | 180.0° |
C12 | C13 | C14 | H17 | 176.4° | 180.0° |
N1 | C4 | C5 | C6 | 79.7° | 180.0° |
N1 | C4 | C5 | H4 | 41.2° | 60.0° |
N1 | C4 | C5 | H5 | 159.4° | 60.0° |
C4 | C5 | C6 | H4 | 120.9° | 120.0° |
C4 | C5 | C6 | H5 | 120.9° | 120.0° |
C4 | C5 | C6 | C7 | 171.1° | 65.0° |
C4 | C5 | H4 | H5 | 117.3° | 120.0° |
C4 | C5 | C6 | H6 | 53.3° | 55.0° |
C5 | C4 | N1 | H7 | 4.1° | 5.1° |
C5 | C6 | C7 | H6 | 117.8° | 120.0° |
C6 | C5 | H4 | H5 | 117.3° | 120.0° |
C5 | C6 | C7 | H8 | 55.3° | 180.0° |
C5 | C6 | C7 | H9 | 64.7° | 60.0° |
C5 | C6 | C7 | H10 | 175.3° | 60.0° |
C5 | C6 | C8 | H11 | 180.0° | 60.0° |
C5 | C6 | C8 | H12 | 60.0° | 180.0° |
C5 | C6 | C8 | H13 | 60.0° | 60.0° |
C7 | C6 | C5 | H4 | 50.3° | 55.0° |
C7 | C6 | C5 | H5 | 68.0° | 175.0° |
C6 | C7 | H8 | H9 | 120.0° | 120.0° |
C6 | C7 | H8 | H10 | 120.0° | 120.0° |
C6 | C7 | H9 | H10 | 120.0° | 120.0° |
C7 | C6 | C8 | H11 | 55.7° | 180.0° |
C7 | C6 | C8 | H12 | 64.3° | 60.0° |
C7 | C6 | C8 | H13 | 175.8° | 60.0° |
H1 | C1 | H2 | H3 | 119.9° | 120.0° |
H4 | C5 | C6 | H6 | 67.6° | 175.0° |
H5 | C5 | C6 | H6 | 174.2° | 65.0° |
H6 | C6 | C7 | H8 | 62.5° | 60.0° |
H6 | C6 | C7 | H9 | 177.5° | 60.0° |
H6 | C6 | C7 | H10 | 57.5° | 180.0° |
H6 | C6 | C8 | H11 | 61.7° | 60.0° |
H6 | C6 | C8 | H12 | 178.3° | 60.0° |
H6 | C6 | C8 | H13 | 58.3° | 179.9° |
H8 | C7 | H9 | H10 | 120.0° | 120.0° |
H11 | C8 | H12 | H13 | 120.0° | 119.9° |
H14 | C11 | C12 | H15 | 0.1° | 0.0° |
H15 | C12 | C13 | H16 | 4.0° | 0.0° |
H16 | C13 | C14 | H17 | 3.6° | 0.0° |
H17 | C14 | C15 | H18 | 0.9° | 0.0° |
H19 | C16 | H20 | H21 | 120.0° | 120.0° |