HWW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N | sing | 1.47Å | 1.49Å | |
C | N | sing | 1.47Å | 1.50Å | |
N4 | C11 | trip | 1.14Å | 1.17Å | |
C9 | C10 | sing | 1.53Å | 1.51Å | |
C9 | N3 | sing | 1.47Å | 1.50Å | |
N | C2 | sing | 1.47Å | 1.45Å | |
C11 | C10 | sing | 1.47Å | 1.50Å | |
C8 | N3 | sing | 1.47Å | 1.49Å | |
N3 | C7 | sing | 1.38Å | 1.39Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C7 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
C7 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
N2 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
S | C12 | sing | 1.76Å | 1.72Å | Aromatic |
S | C13 | sing | 1.76Å | 1.74Å | Aromatic |
C12 | C15 | doub | 1.40Å | 1.37Å | Aromatic |
C4 | N1 | sing | 1.46Å | 1.46Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C6 | N1 | sing | 1.39Å | 1.38Å | |
C6 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
N1 | C5 | sing | 1.47Å | 1.48Å | |
C15 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
C13 | C16 | sing | 1.51Å | 1.51Å | |
C13 | C14 | doub | 1.32Å | 1.42Å | Aromatic |
C16 | C19 | sing | 1.53Å | 1.52Å | |
C16 | C18 | sing | 1.53Å | 1.55Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C1 | H5 | sing | 1.09Å | 1.10Å | |
C1 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C18 | H20 | sing | 1.09Å | 1.10Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C17 | H24 | sing | 1.09Å | 1.10Å | |
C5 | H25 | sing | 1.09Å | 1.10Å | |
C5 | H26 | sing | 1.09Å | 1.10Å | |
C5 | H27 | sing | 1.09Å | 1.10Å | |
C2 | H28 | sing | 1.09Å | 1.10Å | |
C2 | H29 | sing | 1.09Å | 1.10Å | |
C | H31 | sing | 1.09Å | 1.10Å | |
C | H32 | sing | 1.09Å | 1.10Å | |
C | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N | C | 119.9° | 111.0° |
C1 | N | C2 | 124.0° | 111.0° |
N | C1 | H5 | 109.5° | 109.4° |
N | C1 | H6 | 109.5° | 109.5° |
N | C1 | H7 | 109.5° | 109.5° |
C | N | C2 | 112.2° | 111.0° |
N | C | H31 | 109.5° | 109.4° |
N | C | H32 | 109.5° | 109.5° |
N | C | H33 | 109.5° | 109.4° |
N4 | C11 | C10 | 178.8° | 180.0° |
C10 | C9 | N3 | 101.6° | 109.5° |
C9 | C10 | C11 | 100.7° | 109.5° |
C9 | C10 | H8 | 111.6° | 109.5° |
C9 | C10 | H9 | 111.6° | 109.5° |
C10 | C9 | H10 | 111.4° | 109.5° |
C10 | C9 | H11 | 111.4° | 109.4° |
C9 | N3 | C8 | 116.7° | 111.0° |
C9 | N3 | C7 | 120.5° | 111.0° |
N3 | C9 | H10 | 111.4° | 109.5° |
N3 | C9 | H11 | 111.4° | 109.5° |
N | C2 | C3 | 111.2° | 109.5° |
N | C2 | H28 | 109.0° | 109.5° |
N | C2 | H29 | 109.0° | 109.5° |
C11 | C10 | H8 | 111.6° | 109.4° |
C11 | C10 | H9 | 111.6° | 109.4° |
C8 | N3 | C7 | 121.8° | 111.0° |
N3 | C8 | H12 | 109.5° | 109.5° |
N3 | C8 | H13 | 109.5° | 109.5° |
N3 | C8 | H14 | 109.5° | 109.4° |
N3 | C7 | N2 | 115.2° | 120.5° |
N3 | C7 | C12 | 127.9° | 120.5° |
C2 | C3 | C4 | 105.2° | 109.4° |
C2 | C3 | H3 | 110.5° | 109.5° |
C2 | C3 | H4 | 110.5° | 109.4° |
C3 | C2 | H28 | 109.0° | 109.5° |
C3 | C2 | H29 | 109.0° | 109.5° |
C3 | C4 | N1 | 108.9° | 109.4° |
C3 | C4 | H1 | 109.6° | 109.5° |
C3 | C4 | H2 | 109.6° | 109.5° |
C4 | C3 | H3 | 110.5° | 109.5° |
C4 | C3 | H4 | 110.5° | 109.5° |
N2 | C7 | C12 | 116.9° | 119.0° |
C7 | N2 | C6 | 122.3° | 120.7° |
C7 | C12 | S | 131.8° | 131.5° |
C7 | C12 | C15 | 118.1° | 119.0° |
N2 | C6 | N1 | 114.7° | 118.9° |
N2 | C6 | N5 | 121.5° | 122.3° |
C12 | S | C13 | 92.5° | 91.5° |
S | C12 | C15 | 110.1° | 109.5° |
S | C13 | C16 | 122.1° | 124.6° |
S | C13 | C14 | 113.3° | 110.7° |
C12 | C15 | N5 | 120.9° | 117.8° |
C12 | C15 | C14 | 116.8° | 112.6° |
C4 | N1 | C6 | 120.5° | 120.0° |
C4 | N1 | C5 | 118.1° | 120.0° |
N1 | C4 | H1 | 109.6° | 109.5° |
N1 | C4 | H2 | 109.6° | 109.5° |
C17 | C16 | C13 | 112.8° | 109.4° |
C17 | C16 | C19 | 107.9° | 109.5° |
C17 | C16 | C18 | 107.7° | 109.4° |
C16 | C17 | H22 | 109.5° | 109.4° |
C16 | C17 | H23 | 109.5° | 109.5° |
C16 | C17 | H24 | 109.5° | 109.5° |
N1 | C6 | N5 | 123.8° | 118.8° |
C6 | N1 | C5 | 120.8° | 120.0° |
C6 | N5 | C15 | 120.1° | 121.1° |
N1 | C5 | H25 | 109.5° | 109.5° |
N1 | C5 | H26 | 109.5° | 109.5° |
N1 | C5 | H27 | 109.5° | 109.5° |
N5 | C15 | C14 | 122.3° | 129.6° |
C15 | C14 | C13 | 107.3° | 115.8° |
C15 | C14 | H15 | 126.3° | 122.1° |
C16 | C13 | C14 | 124.6° | 124.6° |
C13 | C16 | C19 | 112.7° | 109.5° |
C13 | C16 | C18 | 105.3° | 109.5° |
C13 | C14 | H15 | 126.4° | 122.1° |
C19 | C16 | C18 | 110.4° | 109.5° |
C16 | C19 | H16 | 109.5° | 109.4° |
C16 | C19 | H17 | 109.5° | 109.4° |
C16 | C19 | H18 | 109.5° | 109.4° |
C16 | C18 | H19 | 109.5° | 109.5° |
C16 | C18 | H20 | 109.5° | 109.5° |
C16 | C18 | H21 | 109.5° | 109.4° |
H1 | C4 | H2 | 109.5° | 109.5° |
H3 | C3 | H4 | 109.5° | 109.5° |
H5 | C1 | H6 | 109.5° | 109.4° |
H5 | C1 | H7 | 109.4° | 109.5° |
H6 | C1 | H7 | 109.5° | 109.5° |
H8 | C10 | H9 | 109.5° | 109.5° |
H10 | C9 | H11 | 109.5° | 109.5° |
H12 | C8 | H13 | 109.5° | 109.5° |
H12 | C8 | H14 | 109.5° | 109.5° |
H13 | C8 | H14 | 109.5° | 109.5° |
H16 | C19 | H17 | 109.5° | 109.5° |
H16 | C19 | H18 | 109.4° | 109.6° |
H17 | C19 | H18 | 109.5° | 109.5° |
H19 | C18 | H20 | 109.5° | 109.5° |
H19 | C18 | H21 | 109.4° | 109.5° |
H20 | C18 | H21 | 109.5° | 109.5° |
H22 | C17 | H23 | 109.4° | 109.5° |
H22 | C17 | H24 | 109.4° | 109.4° |
H23 | C17 | H24 | 109.5° | 109.5° |
H25 | C5 | H26 | 109.5° | 109.4° |
H25 | C5 | H27 | 109.4° | 109.5° |
H26 | C5 | H27 | 109.5° | 109.5° |
H28 | C2 | H29 | 109.5° | 109.4° |
H31 | C | H32 | 109.5° | 109.5° |
H31 | C | H33 | 109.5° | 109.5° |
H32 | C | H33 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N | C | C2 | 158.6° | 124.0° |
C1 | N | C2 | C3 | 23.4° | 66.1° |
N | C1 | H5 | H6 | 120.0° | 120.0° |
N | C1 | H5 | H7 | 120.0° | 120.0° |
N | C1 | H6 | H7 | 120.0° | 120.1° |
C1 | N | C2 | H28 | 143.7° | 173.9° |
C1 | N | C2 | H29 | 96.8° | 53.9° |
C1 | N | C | H31 | 180.0° | 56.0° |
C1 | N | C | H32 | 60.0° | 176.1° |
C1 | N | C | H33 | 60.0° | 63.9° |
C | N | C2 | C3 | 179.1° | 170.0° |
C | N | C1 | H5 | 180.0° | 176.0° |
C | N | C1 | H6 | 60.0° | 56.1° |
C | N | C1 | H7 | 60.0° | 64.0° |
C | N | C2 | H28 | 58.8° | 50.0° |
C | N | C2 | H29 | 60.7° | 70.0° |
N | C | H31 | H32 | 120.0° | 120.0° |
N | C | H31 | H33 | 120.0° | 119.9° |
N | C | H32 | H33 | 120.0° | 120.0° |
N4 | C11 | C10 | C9 | 170.9° | 162.3° |
N4 | C11 | C10 | H8 | 52.3° | 42.3° |
N4 | C11 | C10 | H9 | 70.5° | 77.8° |
C10 | C9 | N3 | H10 | 118.7° | 120.0° |
C10 | C9 | N3 | H11 | 118.7° | 119.9° |
C9 | C10 | C11 | H8 | 118.6° | 120.0° |
C9 | C10 | C11 | H9 | 118.6° | 120.0° |
C10 | C9 | N3 | C8 | 98.3° | 66.1° |
C10 | C9 | N3 | C7 | 93.0° | 170.0° |
C9 | C10 | H8 | H9 | 124.1° | 120.0° |
C10 | C9 | H10 | H11 | 123.7° | 120.0° |
N3 | C9 | C10 | C11 | 165.5° | 180.0° |
C9 | N3 | C8 | C7 | 168.5° | 124.0° |
C9 | N3 | C7 | N2 | 13.6° | 0.0° |
C9 | N3 | C7 | C12 | 163.6° | 180.0° |
N3 | C9 | C10 | H8 | 75.9° | 60.0° |
N3 | C9 | C10 | H9 | 46.9° | 60.0° |
N3 | C9 | H10 | H11 | 123.7° | 120.0° |
C9 | N3 | C8 | H12 | 180.0° | 60.0° |
C9 | N3 | C8 | H13 | 60.0° | 180.0° |
C9 | N3 | C8 | H14 | 60.0° | 60.0° |
N | C2 | C3 | H28 | 120.3° | 120.0° |
N | C2 | C3 | H29 | 120.2° | 120.0° |
N | C2 | C3 | C4 | 169.7° | 180.0° |
N | C2 | C3 | H3 | 71.0° | 60.0° |
N | C2 | C3 | H4 | 50.4° | 60.0° |
C2 | N | C1 | H5 | 24.1° | 60.0° |
C2 | N | C1 | H6 | 95.9° | 179.9° |
C2 | N | C1 | H7 | 144.1° | 60.0° |
N | C2 | H28 | H29 | 119.2° | 120.0° |
C2 | N | C | H31 | 21.4° | 180.0° |
C2 | N | C | H32 | 141.4° | 60.0° |
C2 | N | C | H33 | 98.6° | 60.0° |
C11 | C10 | H8 | H9 | 124.1° | 120.0° |
C11 | C10 | C9 | H10 | 75.8° | 60.0° |
C11 | C10 | C9 | H11 | 46.8° | 60.1° |
C8 | N3 | C7 | N2 | 178.3° | 124.0° |
C8 | N3 | C7 | C12 | 4.5° | 56.0° |
C8 | N3 | C9 | H10 | 20.4° | 54.0° |
C8 | N3 | C9 | H11 | 143.0° | 174.0° |
N3 | C8 | H12 | H13 | 120.0° | 120.0° |
N3 | C8 | H12 | H14 | 120.0° | 120.0° |
N3 | C8 | H13 | H14 | 120.0° | 120.0° |
N3 | C7 | N2 | C12 | 177.5° | 180.0° |
N3 | C7 | N2 | C6 | 173.5° | 180.0° |
N3 | C7 | C12 | S | 6.3° | 0.0° |
N3 | C7 | C12 | C15 | 173.6° | 179.9° |
C7 | N3 | C9 | H10 | 148.3° | 70.0° |
C7 | N3 | C9 | H11 | 25.7° | 50.0° |
C7 | N3 | C8 | H12 | 11.5° | 64.0° |
C7 | N3 | C8 | H13 | 131.5° | 56.0° |
C7 | N3 | C8 | H14 | 108.5° | 176.0° |
C2 | C3 | C4 | H3 | 119.3° | 120.0° |
C2 | C3 | C4 | H4 | 119.3° | 120.0° |
C2 | C3 | C4 | N1 | 174.0° | 180.0° |
C2 | C3 | C4 | H1 | 66.1° | 60.0° |
C2 | C3 | C4 | H2 | 54.1° | 60.0° |
C2 | C3 | H3 | H4 | 122.0° | 120.0° |
C3 | C2 | H28 | H29 | 119.2° | 120.0° |
C3 | C4 | N1 | H1 | 119.9° | 120.0° |
C3 | C4 | N1 | H2 | 119.9° | 120.0° |
C3 | C4 | N1 | C6 | 104.6° | 90.0° |
C3 | C4 | N1 | C5 | 83.9° | 90.0° |
C3 | C4 | H1 | H2 | 120.3° | 120.0° |
C4 | C3 | H3 | H4 | 122.0° | 120.1° |
C4 | C3 | C2 | H28 | 49.4° | 60.0° |
C4 | C3 | C2 | H29 | 70.1° | 59.9° |
N2 | C7 | C12 | S | 176.6° | 180.0° |
N2 | C7 | C12 | C15 | 3.6° | 0.0° |
C7 | N2 | C6 | N1 | 179.5° | 180.0° |
C7 | N2 | C6 | N5 | 1.7° | 0.0° |
C12 | C7 | N2 | C6 | 4.0° | 0.0° |
C7 | C12 | S | C15 | 179.9° | 179.9° |
C7 | C12 | S | C13 | 179.9° | 179.9° |
C7 | C12 | C15 | N5 | 0.9° | 0.1° |
C7 | C12 | C15 | C14 | 179.0° | 180.0° |
N2 | C6 | N1 | C4 | 4.3° | 180.0° |
N2 | C6 | N1 | N5 | 177.8° | 180.0° |
N2 | C6 | N1 | C5 | 175.5° | 0.0° |
N2 | C6 | N5 | C15 | 1.2° | 0.0° |
S | C12 | C15 | N5 | 179.2° | 180.0° |
S | C12 | C15 | C14 | 1.2° | 0.0° |
C12 | S | C13 | C16 | 178.4° | 179.9° |
C12 | S | C13 | C14 | 0.7° | 0.0° |
C13 | S | C12 | C15 | 0.3° | 0.0° |
S | C13 | C16 | C17 | 17.2° | 120.0° |
S | C13 | C14 | C15 | 1.3° | 0.0° |
S | C13 | C16 | C14 | 177.5° | 179.9° |
S | C13 | C16 | C19 | 139.7° | 119.9° |
S | C13 | C16 | C18 | 100.0° | 0.1° |
S | C13 | C14 | H15 | 178.7° | 179.9° |
C12 | C15 | N5 | C6 | 1.5° | 0.0° |
C12 | C15 | N5 | C14 | 177.9° | 180.0° |
C12 | C15 | C14 | C13 | 1.6° | 0.0° |
C12 | C15 | C14 | H15 | 178.4° | 180.0° |
C4 | N1 | C6 | C5 | 171.2° | 180.0° |
C4 | N1 | C6 | N5 | 173.5° | 0.0° |
N1 | C4 | H1 | H2 | 120.3° | 120.0° |
N1 | C4 | C3 | H3 | 54.7° | 60.0° |
N1 | C4 | C3 | H4 | 66.7° | 60.0° |
C4 | N1 | C5 | H25 | 180.0° | 90.1° |
C4 | N1 | C5 | H26 | 60.0° | 150.0° |
C4 | N1 | C5 | H27 | 60.0° | 29.9° |
C17 | C16 | C13 | C19 | 122.5° | 120.0° |
C17 | C16 | C13 | C18 | 117.1° | 119.9° |
C17 | C16 | C13 | C14 | 165.4° | 60.0° |
C17 | C16 | C19 | C18 | 117.4° | 120.0° |
C17 | C16 | C19 | H16 | 180.0° | 180.0° |
C17 | C16 | C19 | H17 | 60.0° | 60.0° |
C17 | C16 | C19 | H18 | 60.0° | 60.0° |
C17 | C16 | C18 | H19 | 180.0° | 60.0° |
C17 | C16 | C18 | H20 | 60.0° | 60.1° |
C17 | C16 | C18 | H21 | 60.0° | 180.0° |
C16 | C17 | H22 | H23 | 120.0° | 120.0° |
C16 | C17 | H22 | H24 | 120.0° | 120.0° |
C16 | C17 | H23 | H24 | 120.0° | 120.1° |
N1 | C6 | N5 | C15 | 176.4° | 180.0° |
C6 | N1 | C4 | H1 | 135.4° | 30.0° |
C6 | N1 | C4 | H2 | 15.3° | 150.0° |
C6 | N1 | C5 | H25 | 8.5° | 90.0° |
C6 | N1 | C5 | H26 | 128.5° | 30.0° |
C6 | N1 | C5 | H27 | 111.4° | 150.0° |
N5 | C6 | N1 | C5 | 2.2° | 180.0° |
C6 | N5 | C15 | C14 | 176.4° | 180.0° |
C5 | N1 | C4 | H1 | 36.0° | 150.0° |
C5 | N1 | C4 | H2 | 156.2° | 29.9° |
N1 | C5 | H25 | H26 | 120.0° | 119.9° |
N1 | C5 | H25 | H27 | 120.0° | 120.0° |
N1 | C5 | H26 | H27 | 120.0° | 120.1° |
N5 | C15 | C14 | C13 | 179.6° | 180.0° |
N5 | C15 | C14 | H15 | 0.4° | 0.1° |
C15 | C14 | C13 | C16 | 179.0° | 179.9° |
C15 | C14 | C13 | H15 | 180.0° | 179.9° |
C13 | C16 | C19 | C18 | 117.4° | 120.0° |
C16 | C13 | C14 | H15 | 1.0° | 0.1° |
C13 | C16 | C19 | H16 | 54.8° | 60.0° |
C13 | C16 | C19 | H17 | 174.8° | 180.0° |
C13 | C16 | C19 | H18 | 65.2° | 60.0° |
C13 | C16 | C18 | H19 | 59.5° | 60.0° |
C13 | C16 | C18 | H20 | 60.5° | 180.0° |
C13 | C16 | C18 | H21 | 179.4° | 60.0° |
C13 | C16 | C17 | H22 | 180.0° | 60.0° |
C13 | C16 | C17 | H23 | 60.0° | 180.0° |
C13 | C16 | C17 | H24 | 60.0° | 59.9° |
C14 | C13 | C16 | C19 | 42.9° | 60.0° |
C14 | C13 | C16 | C18 | 77.5° | 180.0° |
C16 | C19 | H16 | H17 | 120.0° | 119.9° |
C16 | C19 | H16 | H18 | 120.0° | 120.0° |
C16 | C19 | H17 | H18 | 120.0° | 120.0° |
C19 | C16 | C18 | H19 | 62.4° | 180.0° |
C19 | C16 | C18 | H20 | 177.5° | 60.0° |
C19 | C16 | C18 | H21 | 57.5° | 60.0° |
C19 | C16 | C17 | H22 | 54.8° | 60.0° |
C19 | C16 | C17 | H23 | 174.8° | 60.0° |
C19 | C16 | C17 | H24 | 65.2° | 179.9° |
C18 | C16 | C19 | H16 | 62.6° | 60.0° |
C18 | C16 | C19 | H17 | 57.4° | 60.0° |
C18 | C16 | C19 | H18 | 177.4° | 180.0° |
C16 | C18 | H19 | H20 | 120.0° | 120.0° |
C16 | C18 | H19 | H21 | 120.0° | 120.0° |
C16 | C18 | H20 | H21 | 120.0° | 119.9° |
C18 | C16 | C17 | H22 | 64.3° | 179.9° |
C18 | C16 | C17 | H23 | 55.7° | 60.0° |
C18 | C16 | C17 | H24 | 175.7° | 60.0° |
H1 | C4 | C3 | H3 | 174.6° | 59.9° |
H1 | C4 | C3 | H4 | 53.2° | 180.0° |
H2 | C4 | C3 | H3 | 65.3° | NaN° |
H2 | C4 | C3 | H4 | 173.4° | 59.9° |
H3 | C3 | C2 | H28 | 168.8° | 180.0° |
H3 | C3 | C2 | H29 | 49.3° | 60.0° |
H4 | C3 | C2 | H28 | 69.9° | 60.0° |
H4 | C3 | C2 | H29 | 170.6° | 180.0° |
H5 | C1 | H6 | H7 | 119.9° | 120.0° |
H8 | C10 | C9 | H10 | 42.8° | 180.0° |
H8 | C10 | C9 | H11 | 165.4° | 59.9° |
H9 | C10 | C9 | H10 | 165.6° | 60.0° |
H9 | C10 | C9 | H11 | 71.8° | 180.0° |
H12 | C8 | H13 | H14 | 120.0° | 120.0° |
H16 | C19 | H17 | H18 | 120.0° | 120.1° |
H19 | C18 | H20 | H21 | 119.9° | 120.0° |
H22 | C17 | H23 | H24 | 120.0° | 120.0° |
H25 | C5 | H26 | H27 | 120.0° | 120.0° |
H31 | C | H32 | H33 | 120.0° | 120.0° |