2HB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O29 | S3 | doub | 1.42Å | 1.43Å | |
C2 | S3 | sing | 1.82Å | 1.66Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
O30 | S3 | doub | 1.42Å | 1.43Å | |
S3 | C4 | sing | 1.82Å | 1.67Å | |
C1 | N6 | sing | 1.47Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C5 | N6 | sing | 1.46Å | 1.47Å | |
N6 | C7 | sing | 1.47Å | 1.47Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C13 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
C11 | C14 | sing | 1.48Å | 1.48Å | |
O25 | C24 | doub | 1.21Å | 1.23Å | |
C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
C14 | N19 | sing | 1.37Å | 1.35Å | Aromatic |
C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
N20 | N19 | sing | 1.40Å | 1.41Å | Aromatic |
N20 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
N19 | C18 | sing | 1.37Å | 1.33Å | Aromatic |
C28 | C27 | sing | 1.53Å | 1.52Å | |
C28 | C26 | sing | 1.53Å | 1.53Å | |
C24 | C26 | sing | 1.51Å | 1.52Å | |
C24 | N23 | sing | 1.35Å | 1.34Å | |
C27 | C26 | sing | 1.53Å | 1.53Å | |
C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
C21 | N23 | sing | 1.40Å | 1.35Å | |
C21 | N22 | sing | 1.33Å | 1.35Å | Aromatic |
C18 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
C18 | N22 | doub | 1.33Å | 1.36Å | Aromatic |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C7 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H12 | sing | 1.08Å | 1.08Å | |
C12 | H13 | sing | 1.08Å | 1.08Å | |
C13 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C27 | H19 | sing | 1.09Å | 1.10Å | |
C27 | H20 | sing | 1.09Å | 1.10Å | |
C28 | H21 | sing | 1.09Å | 1.10Å | |
C28 | H22 | sing | 1.09Å | 1.10Å | |
N23 | H24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O29 | S3 | C2 | 106.6° | 108.7° |
O29 | S3 | O30 | 109.5° | 119.5° |
O29 | S3 | C4 | 110.2° | 108.7° |
S3 | C2 | C1 | 112.1° | 108.7° |
C2 | S3 | O30 | 110.9° | 108.7° |
C2 | S3 | C4 | 109.5° | 101.0° |
S3 | C2 | H3 | 108.8° | 109.6° |
S3 | C2 | H4 | 108.8° | 109.6° |
C2 | C1 | N6 | 109.6° | 109.9° |
C1 | C2 | H3 | 108.8° | 109.7° |
C1 | C2 | H4 | 108.8° | 109.6° |
C2 | C1 | H7 | 109.4° | 109.4° |
C2 | C1 | H8 | 109.4° | 109.4° |
O30 | S3 | C4 | 110.1° | 108.7° |
S3 | C4 | C5 | 109.9° | 108.7° |
S3 | C4 | H5 | 109.4° | 109.6° |
S3 | C4 | H6 | 109.3° | 109.8° |
C1 | N6 | C5 | 123.0° | 112.5° |
C1 | N6 | C7 | 117.6° | 111.0° |
N6 | C1 | H7 | 109.4° | 109.4° |
N6 | C1 | H8 | 109.4° | 109.3° |
C4 | C5 | N6 | 107.4° | 109.9° |
C4 | C5 | H1 | 110.0° | 109.4° |
C4 | C5 | H2 | 110.0° | 109.3° |
C5 | C4 | H5 | 109.3° | 109.6° |
C5 | C4 | H6 | 109.4° | 109.6° |
C5 | N6 | C7 | 119.4° | 111.0° |
N6 | C5 | H1 | 110.0° | 109.4° |
N6 | C5 | H2 | 110.0° | 109.4° |
N6 | C7 | C8 | 108.4° | 109.5° |
N6 | C7 | H9 | 109.7° | 109.5° |
N6 | C7 | H10 | 109.7° | 109.5° |
C7 | C8 | C13 | 120.5° | 119.9° |
C7 | C8 | C9 | 118.4° | 119.9° |
C8 | C7 | H9 | 109.7° | 109.5° |
C8 | C7 | H10 | 109.7° | 109.5° |
C8 | C13 | C12 | 119.5° | 120.2° |
C13 | C8 | C9 | 121.1° | 120.3° |
C8 | C13 | H14 | 120.2° | 119.9° |
C13 | C12 | C11 | 119.3° | 119.9° |
C13 | C12 | H13 | 120.3° | 120.1° |
C12 | C13 | H14 | 120.3° | 119.9° |
C8 | C9 | C10 | 119.5° | 120.2° |
C8 | C9 | H11 | 120.3° | 119.9° |
C12 | C11 | C10 | 120.9° | 119.7° |
C12 | C11 | C14 | 122.1° | 120.2° |
C11 | C12 | H13 | 120.4° | 120.0° |
C9 | C10 | C11 | 119.6° | 119.8° |
C10 | C9 | H11 | 120.2° | 119.9° |
C9 | C10 | H12 | 120.2° | 120.1° |
C10 | C11 | C14 | 116.9° | 120.1° |
C11 | C10 | H12 | 120.2° | 120.1° |
C11 | C14 | C15 | 119.3° | 119.9° |
C11 | C14 | N19 | 120.4° | 119.8° |
O25 | C24 | C26 | 121.7° | 120.0° |
O25 | C24 | N23 | 124.7° | 120.0° |
C15 | C14 | N19 | 120.3° | 120.3° |
C14 | C15 | C16 | 119.0° | 120.1° |
C14 | C15 | H15 | 120.5° | 120.0° |
C14 | N19 | N20 | 124.3° | 133.1° |
C14 | N19 | C18 | 121.5° | 120.5° |
C15 | C16 | C17 | 119.0° | 119.7° |
C16 | C15 | H15 | 120.5° | 119.9° |
C15 | C16 | H16 | 120.5° | 120.1° |
N19 | N20 | C21 | 98.6° | 107.0° |
N20 | N19 | C18 | 114.2° | 106.4° |
N20 | C21 | N23 | 125.4° | 125.2° |
N20 | C21 | N22 | 115.2° | 109.5° |
N19 | C18 | C17 | 120.6° | 119.8° |
N19 | C18 | N22 | 106.0° | 107.5° |
C27 | C28 | C26 | 60.3° | 60.0° |
C28 | C27 | C26 | 60.0° | 60.0° |
C28 | C27 | H19 | 120.0° | 117.5° |
C28 | C27 | H20 | 120.0° | 117.5° |
C27 | C28 | H21 | 120.0° | 117.5° |
C27 | C28 | H22 | 120.0° | 117.5° |
C28 | C26 | C24 | 114.0° | 117.5° |
C28 | C26 | C27 | 59.8° | 60.0° |
C28 | C26 | H18 | 119.0° | 117.5° |
C26 | C28 | H21 | 120.0° | 117.5° |
C26 | C28 | H22 | 119.9° | 117.5° |
C26 | C24 | N23 | 113.6° | 120.0° |
C24 | C26 | C27 | 112.0° | 117.5° |
C24 | C26 | H18 | 119.2° | 115.5° |
C24 | N23 | C21 | 128.3° | 120.0° |
C24 | N23 | H24 | 115.8° | 120.0° |
C27 | C26 | H18 | 118.9° | 117.5° |
C26 | C27 | H19 | 120.0° | 117.5° |
C26 | C27 | H20 | 120.0° | 117.5° |
C16 | C17 | C18 | 119.6° | 119.5° |
C17 | C16 | H16 | 120.5° | 120.1° |
C16 | C17 | H17 | 120.2° | 120.2° |
N23 | C21 | N22 | 119.4° | 125.3° |
C21 | N23 | H24 | 115.9° | 120.0° |
C21 | N22 | C18 | 106.0° | 109.6° |
C17 | C18 | N22 | 133.4° | 132.7° |
C18 | C17 | H17 | 120.2° | 120.3° |
H1 | C5 | H2 | 109.5° | 109.4° |
H3 | C2 | H4 | 109.5° | 109.7° |
H5 | C4 | H6 | 109.5° | 109.6° |
H7 | C1 | H8 | 109.4° | 109.4° |
H9 | C7 | H10 | 109.5° | 109.5° |
H19 | C27 | H20 | 109.5° | 115.6° |
H21 | C28 | H22 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O29 | S3 | C2 | O30 | 119.2° | 131.6° |
O29 | S3 | C2 | C4 | 119.2° | 114.2° |
O29 | S3 | C2 | C1 | 154.7° | 61.8° |
O29 | S3 | O30 | C4 | 121.3° | 125.4° |
O29 | S3 | C4 | C5 | 94.0° | 61.9° |
O29 | S3 | C2 | H3 | 34.3° | 178.3° |
O29 | S3 | C2 | H4 | 84.9° | 57.9° |
O29 | S3 | C4 | H5 | 146.0° | 57.8° |
O29 | S3 | C4 | H6 | 26.1° | 178.2° |
S3 | C2 | C1 | H3 | 120.4° | 119.8° |
S3 | C2 | C1 | H4 | 120.4° | 119.7° |
C2 | S3 | O30 | C4 | 121.3° | 109.1° |
S3 | C2 | C1 | N6 | 55.2° | 62.7° |
C2 | S3 | C4 | C5 | 23.0° | 52.3° |
S3 | C2 | H3 | H4 | 118.8° | 120.4° |
C2 | S3 | C4 | H5 | 97.0° | 172.1° |
C2 | S3 | C4 | H6 | 143.1° | 67.5° |
S3 | C2 | C1 | H7 | 175.3° | 57.4° |
S3 | C2 | C1 | H8 | 64.8° | 177.3° |
C1 | C2 | S3 | O30 | 86.2° | 166.6° |
C1 | C2 | S3 | C4 | 35.5° | 52.4° |
C2 | C1 | N6 | H7 | 120.0° | 120.1° |
C2 | C1 | N6 | H8 | 120.0° | 120.1° |
C2 | C1 | N6 | C5 | 14.3° | 71.9° |
C2 | C1 | N6 | C7 | 166.8° | 163.0° |
C1 | C2 | H3 | H4 | 118.8° | 120.4° |
C2 | C1 | H7 | H8 | 119.9° | 119.9° |
O30 | S3 | C4 | C5 | 145.1° | 166.6° |
O30 | S3 | C2 | H3 | 153.5° | 46.7° |
O30 | S3 | C2 | H4 | 34.2° | 73.7° |
O30 | S3 | C4 | H5 | 25.1° | 73.7° |
O30 | S3 | C4 | H6 | 94.8° | 46.7° |
S3 | C4 | C5 | H5 | 120.1° | 119.7° |
S3 | C4 | C5 | H6 | 120.0° | 120.0° |
S3 | C4 | C5 | N6 | 62.1° | 62.6° |
S3 | C4 | C5 | H1 | 178.2° | 177.2° |
S3 | C4 | C5 | H2 | 57.5° | 57.4° |
C4 | S3 | C2 | H3 | 84.9° | 67.5° |
C4 | S3 | C2 | H4 | 155.9° | 172.1° |
S3 | C4 | H5 | H6 | 119.8° | 120.5° |
C1 | N6 | C5 | C4 | 46.3° | 71.9° |
C1 | N6 | C5 | C7 | 178.9° | 125.0° |
C1 | N6 | C7 | C8 | 70.5° | 44.2° |
C1 | N6 | C5 | H1 | 166.0° | 167.9° |
C1 | N6 | C5 | H2 | 73.3° | 48.1° |
N6 | C1 | C2 | H3 | 65.2° | 57.2° |
N6 | C1 | C2 | H4 | 175.6° | 177.6° |
N6 | C1 | H7 | H8 | 119.9° | 119.7° |
C1 | N6 | C7 | H9 | 169.6° | 75.8° |
C1 | N6 | C7 | H10 | 49.3° | 164.1° |
C4 | C5 | N6 | H1 | 119.7° | 120.2° |
C4 | C5 | N6 | H2 | 119.7° | 120.0° |
C4 | C5 | N6 | C7 | 132.6° | 163.0° |
C4 | C5 | H1 | H2 | 121.0° | 119.7° |
C5 | C4 | H5 | H6 | 119.8° | 120.3° |
C5 | N6 | C7 | C8 | 108.4° | 170.0° |
N6 | C5 | H1 | H2 | 120.9° | 119.8° |
N6 | C5 | C4 | H5 | 57.9° | 177.6° |
N6 | C5 | C4 | H6 | 177.8° | 57.3° |
C5 | N6 | C1 | H7 | 134.3° | 48.2° |
C5 | N6 | C1 | H8 | 105.7° | 167.9° |
C5 | N6 | C7 | H9 | 11.4° | 50.0° |
C5 | N6 | C7 | H10 | 131.7° | 70.0° |
N6 | C7 | C8 | H9 | 119.9° | 120.0° |
N6 | C7 | C8 | H10 | 119.8° | 120.0° |
N6 | C7 | C8 | C13 | 86.7° | 90.3° |
N6 | C7 | C8 | C9 | 92.4° | 90.0° |
C7 | N6 | C5 | H1 | 12.9° | 42.8° |
C7 | N6 | C5 | H2 | 107.8° | 77.0° |
C7 | N6 | C1 | H7 | 46.8° | 76.9° |
C7 | N6 | C1 | H8 | 73.2° | 42.9° |
N6 | C7 | H9 | H10 | 120.4° | 120.0° |
C7 | C8 | C13 | C9 | 179.0° | 179.8° |
C7 | C8 | C13 | C12 | 179.5° | 179.7° |
C7 | C8 | C9 | C10 | 179.5° | 180.0° |
C8 | C7 | H9 | H10 | 120.5° | 120.0° |
C7 | C8 | C9 | H11 | 0.5° | 0.0° |
C7 | C8 | C13 | H14 | 0.5° | 0.2° |
C8 | C13 | C12 | H14 | 180.0° | 179.5° |
C8 | C13 | C12 | C11 | 0.7° | 0.5° |
C13 | C8 | C9 | C10 | 0.5° | 0.3° |
C13 | C8 | C7 | H9 | 153.5° | 29.8° |
C13 | C8 | C7 | H10 | 33.1° | 149.8° |
C13 | C8 | C9 | H11 | 179.5° | 179.8° |
C8 | C13 | C12 | H13 | 179.3° | 179.7° |
C12 | C13 | C8 | C9 | 0.5° | 0.5° |
C13 | C12 | C11 | H13 | 180.0° | 179.8° |
C13 | C12 | C11 | C10 | 0.9° | 0.2° |
C13 | C12 | C11 | C14 | 178.2° | 179.8° |
C8 | C9 | C10 | H11 | 180.0° | 179.9° |
C8 | C9 | C10 | C11 | 0.7° | 0.1° |
C9 | C8 | C7 | H9 | 27.5° | 150.0° |
C9 | C8 | C7 | H10 | 147.8° | 30.0° |
C8 | C9 | C10 | H12 | 179.3° | 180.0° |
C9 | C8 | C13 | H14 | 179.5° | 180.0° |
C12 | C11 | C10 | C9 | 0.8° | 0.0° |
C12 | C11 | C10 | C14 | 177.5° | 180.0° |
C12 | C11 | C14 | C15 | 133.4° | 115.0° |
C12 | C11 | C14 | N19 | 50.1° | 64.7° |
C12 | C11 | C10 | H12 | 179.1° | 180.0° |
C11 | C12 | C13 | H14 | 179.3° | 180.0° |
C9 | C10 | C11 | H12 | 180.0° | 179.9° |
C9 | C10 | C11 | C14 | 178.3° | 180.0° |
C10 | C11 | C14 | C15 | 49.2° | 65.0° |
C10 | C11 | C14 | N19 | 127.3° | 115.3° |
C11 | C10 | C9 | H11 | 179.4° | 180.0° |
C10 | C11 | C12 | H13 | 179.1° | 180.0° |
C11 | C14 | C15 | N19 | 176.5° | 179.8° |
C11 | C14 | C15 | C16 | 177.9° | 180.0° |
C11 | C14 | N19 | N20 | 2.8° | 0.0° |
C11 | C14 | N19 | C18 | 178.1° | 179.7° |
C14 | C11 | C10 | H12 | 1.6° | 0.0° |
C14 | C11 | C12 | H13 | 1.8° | 0.0° |
C11 | C14 | C15 | H15 | 2.1° | 0.0° |
O25 | C24 | C26 | C28 | 50.0° | 68.8° |
O25 | C24 | C26 | N23 | 179.4° | 180.0° |
O25 | C24 | C26 | C27 | 15.5° | 0.1° |
O25 | C24 | N23 | C21 | 2.9° | 0.1° |
O25 | C24 | C26 | H18 | 160.9° | 145.6° |
O25 | C24 | N23 | H24 | 177.1° | 180.0° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C15 | C14 | N19 | N20 | 179.3° | 179.8° |
C15 | C14 | N19 | C18 | 1.6° | 0.5° |
C14 | C15 | C16 | C17 | 0.2° | 0.0° |
C14 | C15 | C16 | H16 | 179.8° | 180.0° |
N19 | C14 | C15 | C16 | 1.4° | 0.3° |
C14 | N19 | N20 | C18 | 179.2° | 179.7° |
C14 | N19 | N20 | C21 | 178.3° | 180.0° |
C14 | N19 | C18 | C17 | 0.6° | 0.6° |
C14 | N19 | C18 | N22 | 178.7° | 179.6° |
N19 | C14 | C15 | H15 | 178.6° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.8° | 0.1° |
C15 | C16 | C17 | H17 | 179.2° | 180.0° |
N19 | N20 | C21 | N23 | 179.0° | 179.9° |
N19 | N20 | C21 | N22 | 1.0° | 0.6° |
N20 | N19 | C18 | C17 | 179.8° | 179.7° |
N20 | N19 | C18 | N22 | 0.5° | 0.1° |
C21 | N20 | N19 | C18 | 0.9° | 0.3° |
N20 | C21 | N23 | C24 | 18.3° | 179.2° |
N20 | C21 | N23 | N22 | 178.0° | 179.1° |
N20 | C21 | N22 | C18 | 0.8° | 0.7° |
N20 | C21 | N23 | H24 | 161.7° | 0.9° |
N19 | C18 | C17 | C16 | 0.6° | 0.3° |
N19 | C18 | N22 | C21 | 0.1° | 0.5° |
N19 | C18 | C17 | N22 | 179.1° | 179.7° |
N19 | C18 | C17 | H17 | 179.4° | 179.8° |
C27 | C28 | C26 | H21 | 109.5° | 107.5° |
C27 | C28 | C26 | H22 | 109.6° | 107.4° |
C28 | C27 | C26 | C24 | 105.8° | 107.5° |
C28 | C27 | C26 | H19 | 109.4° | 107.5° |
C28 | C27 | C26 | H20 | 109.4° | 107.5° |
C27 | C28 | C26 | H18 | 108.5° | 107.5° |
C28 | C27 | H19 | H20 | 144.7° | 145.8° |
C27 | C28 | H21 | H22 | 144.6° | 145.7° |
C28 | C26 | C24 | H18 | 149.1° | 145.7° |
C28 | C26 | C24 | N23 | 130.6° | 111.3° |
C26 | C28 | H21 | H22 | 144.6° | 145.7° |
C24 | C26 | C27 | H18 | 145.5° | 145.0° |
C26 | C24 | N23 | C21 | 176.4° | 180.0° |
C24 | C26 | C27 | H19 | 3.6° | 145.0° |
C24 | C26 | C27 | H20 | 144.7° | 0.0° |
C24 | C26 | C28 | H21 | 148.0° | 0.0° |
C24 | C26 | C28 | H22 | 7.1° | 145.1° |
C26 | C24 | N23 | H24 | 3.5° | 0.0° |
N23 | C24 | C26 | C27 | 163.9° | 179.9° |
C24 | N23 | C21 | H24 | 180.0° | 179.9° |
C24 | N23 | C21 | N22 | 163.7° | 0.1° |
N23 | C24 | C26 | H18 | 18.4° | 34.4° |
C26 | C27 | H19 | H20 | 144.8° | 145.7° |
C16 | C17 | C18 | H17 | 180.0° | 179.9° |
C16 | C17 | C18 | N22 | 179.7° | 179.9° |
C17 | C16 | C15 | H15 | 179.8° | 180.0° |
N23 | C21 | N22 | C18 | 179.0° | 180.0° |
C21 | N22 | C18 | C17 | 179.1° | 179.3° |
N22 | C21 | N23 | H24 | 16.3° | 180.0° |
C18 | C17 | C16 | H16 | 179.3° | 180.0° |
N22 | C18 | C17 | H17 | 0.3° | 0.0° |
H1 | C5 | C4 | H5 | 61.7° | 57.5° |
H1 | C5 | C4 | H6 | 58.1° | 62.9° |
H2 | C5 | C4 | H5 | 177.6° | 62.3° |
H2 | C5 | C4 | H6 | 62.5° | 177.4° |
H3 | C2 | C1 | H7 | 54.9° | 177.3° |
H3 | C2 | C1 | H8 | 174.8° | 62.9° |
H4 | C2 | C1 | H7 | 64.3° | 62.3° |
H4 | C2 | C1 | H8 | 55.6° | 57.6° |
H11 | C9 | C10 | H12 | 0.7° | 0.1° |
H13 | C12 | C13 | H14 | 0.7° | 0.2° |
H15 | C15 | C16 | H16 | 0.2° | 0.0° |
H16 | C16 | C17 | H17 | 0.7° | 0.1° |
H18 | C26 | C27 | H19 | 141.9° | 0.0° |
H18 | C26 | C27 | H20 | 0.8° | 145.0° |
H18 | C26 | C28 | H21 | 1.1° | 145.0° |
H18 | C26 | C28 | H22 | 142.0° | 0.1° |
H19 | C27 | C28 | H21 | 141.0° | 145.1° |
H19 | C27 | C28 | H22 | 0.1° | 0.0° |
H20 | C27 | C28 | H21 | 0.1° | 0.0° |
H20 | C27 | C28 | H22 | 141.0° | 145.1° |