1VT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
O | C10 | doub | 1.21Å | 1.26Å | |
C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
S | C18 | sing | 1.75Å | 1.78Å | Aromatic |
S | C09 | sing | 1.70Å | 1.78Å | Aromatic |
C25 | C12 | sing | 1.51Å | 1.52Å | |
C25 | N23 | sing | 1.47Å | 1.48Å | |
C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.34Å | 1.34Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.47Å | |
C10 | N | sing | 1.35Å | 1.36Å | |
C11 | C2 | sing | 1.53Å | 1.52Å | |
C2 | N23 | sing | 1.47Å | 1.47Å | |
C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
C09 | N | sing | 1.39Å | 1.37Å | |
C09 | C01 | doub | 1.37Å | 1.33Å | Aromatic |
C19 | C01 | sing | 1.45Å | 1.48Å | Aromatic |
C19 | C20 | sing | 1.48Å | 1.50Å | |
C01 | C02 | sing | 1.46Å | 1.47Å | |
C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
C20 | C | sing | 1.39Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C | C24 | doub | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
N01 | C02 | sing | 1.35Å | 1.36Å | |
N01 | C1 | sing | 1.46Å | 1.47Å | |
C02 | O01 | doub | 1.22Å | 1.25Å | |
C1 | C03 | sing | 1.51Å | 1.54Å | |
C08 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
N01 | H1 | sing | 0.97Å | 1.00Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C06 | H6 | sing | 1.08Å | 1.08Å | |
C07 | H7 | sing | 1.08Å | 1.08Å | |
C08 | H8 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C2 | H12 | sing | 1.09Å | 1.10Å | |
C2 | H13 | sing | 1.09Å | 1.10Å | |
N23 | H14 | sing | 1.01Å | 1.00Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C13 | H18 | sing | 1.08Å | 1.08Å | |
C14 | H19 | sing | 1.08Å | 1.08Å | |
C15 | H20 | sing | 1.08Å | 1.08Å | |
C16 | H21 | sing | 1.08Å | 1.08Å | |
C17 | H22 | sing | 1.08Å | 1.08Å | |
C18 | H23 | sing | 1.08Å | 1.08Å | |
C21 | H24 | sing | 1.08Å | 1.08Å | |
C22 | H25 | sing | 1.08Å | 1.08Å | |
C23 | H26 | sing | 1.08Å | 1.08Å | |
C24 | H27 | sing | 1.08Å | 1.08Å | |
C | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C12 | 120.4° | 120.0° |
C17 | C16 | C15 | 119.3° | 120.0° |
C17 | C16 | H21 | 120.4° | 120.0° |
C16 | C17 | H22 | 119.8° | 120.0° |
C17 | C12 | C25 | 115.3° | 120.0° |
C17 | C12 | C13 | 120.9° | 120.0° |
C12 | C17 | H22 | 119.8° | 120.0° |
O | C10 | C11 | 116.1° | 120.0° |
O | C10 | N | 121.8° | 120.0° |
C16 | C15 | C14 | 119.9° | 119.9° |
C16 | C15 | H20 | 120.0° | 120.0° |
C15 | C16 | H21 | 120.3° | 120.0° |
C18 | S | C09 | 90.0° | 92.7° |
S | C18 | C19 | 111.5° | 110.7° |
S | C18 | H23 | 124.2° | 124.7° |
S | C09 | N | 118.8° | 124.5° |
S | C09 | C01 | 112.6° | 111.0° |
C12 | C25 | N23 | 116.5° | 109.5° |
C25 | C12 | C13 | 123.9° | 120.0° |
C12 | C25 | H16 | 107.7° | 109.5° |
C12 | C25 | H17 | 107.7° | 109.5° |
C25 | N23 | C2 | 107.9° | 111.0° |
C25 | N23 | H14 | 109.9° | 110.9° |
N23 | C25 | H16 | 107.7° | 109.5° |
N23 | C25 | H17 | 107.7° | 109.4° |
C12 | C13 | C14 | 118.4° | 120.0° |
C12 | C13 | H18 | 120.8° | 120.0° |
C18 | C19 | C01 | 113.9° | 112.8° |
C18 | C19 | C20 | 122.0° | 123.6° |
C19 | C18 | H23 | 124.2° | 124.7° |
C15 | C14 | C13 | 121.1° | 120.0° |
C15 | C14 | H19 | 119.4° | 120.0° |
C14 | C15 | H20 | 120.0° | 120.0° |
C11 | C10 | N | 122.0° | 120.0° |
C10 | C11 | C2 | 107.4° | 109.5° |
C10 | C11 | H10 | 110.0° | 109.5° |
C10 | C11 | H11 | 110.0° | 109.4° |
C10 | N | C09 | 128.6° | 120.0° |
C10 | N | H9 | 115.7° | 120.0° |
C11 | C2 | N23 | 108.7° | 109.5° |
C2 | C11 | H10 | 110.0° | 109.5° |
C2 | C11 | H11 | 110.0° | 109.5° |
C11 | C2 | H12 | 109.6° | 109.4° |
C11 | C2 | H13 | 109.7° | 109.5° |
N23 | C2 | H12 | 109.7° | 109.5° |
N23 | C2 | H13 | 109.7° | 109.5° |
C2 | N23 | H14 | 109.8° | 111.0° |
C14 | C13 | H18 | 120.8° | 120.0° |
C13 | C14 | H19 | 119.5° | 120.0° |
N | C09 | C01 | 128.6° | 124.5° |
C09 | N | H9 | 115.7° | 120.0° |
C09 | C01 | C19 | 112.1° | 112.8° |
C09 | C01 | C02 | 121.6° | 123.6° |
C01 | C19 | C20 | 124.2° | 123.6° |
C19 | C01 | C02 | 126.2° | 123.6° |
C19 | C20 | C21 | 120.0° | 120.1° |
C19 | C20 | C | 119.3° | 120.1° |
C01 | C02 | N01 | 117.5° | 120.0° |
C01 | C02 | O01 | 116.6° | 119.9° |
C21 | C20 | C | 120.6° | 119.7° |
C20 | C21 | C22 | 119.3° | 119.8° |
C20 | C21 | H24 | 120.4° | 120.1° |
C20 | C | C24 | 119.4° | 119.9° |
C20 | C | H28 | 120.3° | 120.1° |
C21 | C22 | C23 | 120.3° | 120.2° |
C22 | C21 | H24 | 120.3° | 120.1° |
C21 | C22 | H25 | 119.8° | 119.9° |
C | C24 | C23 | 120.3° | 120.1° |
C | C24 | H27 | 119.9° | 120.0° |
C24 | C | H28 | 120.3° | 120.0° |
C22 | C23 | C24 | 120.0° | 120.3° |
C23 | C22 | H25 | 119.8° | 119.9° |
C22 | C23 | H26 | 120.0° | 119.9° |
C24 | C23 | H26 | 120.0° | 119.9° |
C23 | C24 | H27 | 119.9° | 120.0° |
C02 | N01 | C1 | 122.7° | 120.0° |
N01 | C02 | O01 | 125.8° | 120.0° |
C02 | N01 | H1 | 118.6° | 120.0° |
N01 | C1 | C03 | 108.6° | 109.5° |
C1 | N01 | H1 | 118.7° | 120.0° |
N01 | C1 | H2 | 109.7° | 109.5° |
N01 | C1 | H3 | 109.7° | 109.5° |
C1 | C03 | C08 | 121.0° | 120.0° |
C1 | C03 | C04 | 120.0° | 120.0° |
C03 | C1 | H2 | 109.7° | 109.5° |
C03 | C1 | H3 | 109.7° | 109.4° |
C03 | C08 | C07 | 120.0° | 120.0° |
C08 | C03 | C04 | 119.0° | 120.0° |
C03 | C08 | H8 | 120.0° | 120.0° |
C08 | C07 | C06 | 120.1° | 120.0° |
C08 | C07 | H7 | 120.0° | 120.0° |
C07 | C08 | H8 | 120.0° | 120.0° |
C03 | C04 | C05 | 121.1° | 120.0° |
C03 | C04 | H4 | 119.5° | 120.0° |
C07 | C06 | C05 | 120.7° | 120.0° |
C07 | C06 | H6 | 119.7° | 120.0° |
C06 | C07 | H7 | 120.0° | 120.0° |
C04 | C05 | C06 | 119.1° | 120.0° |
C05 | C04 | H4 | 119.5° | 120.0° |
C04 | C05 | H5 | 120.4° | 120.0° |
C06 | C05 | H5 | 120.5° | 120.0° |
C05 | C06 | H6 | 119.6° | 120.0° |
H2 | C1 | H3 | 109.5° | 109.4° |
H10 | C11 | H11 | 109.5° | 109.4° |
H12 | C2 | H13 | 109.5° | 109.5° |
H16 | C25 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C12 | H22 | 180.0° | 179.6° |
C17 | C16 | C15 | H21 | 180.0° | 179.8° |
C16 | C17 | C12 | C25 | 179.9° | 179.7° |
C16 | C17 | C12 | C13 | 0.3° | 0.4° |
C17 | C16 | C15 | C14 | 0.9° | 0.3° |
C17 | C16 | C15 | H20 | 179.1° | 179.8° |
C12 | C17 | C16 | C15 | 0.1° | 0.4° |
C17 | C12 | C25 | C13 | 179.8° | 179.8° |
C17 | C12 | C25 | N23 | 145.7° | 90.2° |
C17 | C12 | C13 | C14 | 0.1° | 0.3° |
C17 | C12 | C25 | H16 | 93.3° | 149.8° |
C17 | C12 | C25 | H17 | 24.7° | 29.8° |
C17 | C12 | C13 | H18 | 180.0° | 179.8° |
C12 | C17 | C16 | H21 | 179.9° | 179.8° |
O | C10 | C11 | N | 177.2° | 180.0° |
O | C10 | C11 | C2 | 61.4° | 0.0° |
O | C10 | N | C09 | 0.3° | 0.0° |
O | C10 | N | H9 | 179.7° | 179.9° |
O | C10 | C11 | H10 | 178.9° | 120.0° |
O | C10 | C11 | H11 | 58.3° | 120.0° |
C16 | C15 | C14 | H20 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 1.2° | 0.1° |
C16 | C15 | C14 | H19 | 178.8° | 180.0° |
C15 | C16 | C17 | H22 | 179.9° | 180.0° |
S | C18 | C19 | H23 | 180.0° | 179.8° |
C18 | S | C09 | N | 179.7° | 180.0° |
C18 | S | C09 | C01 | 0.8° | 0.0° |
S | C18 | C19 | C01 | 0.8° | 0.4° |
S | C18 | C19 | C20 | 179.2° | 180.0° |
C09 | S | C18 | C19 | 0.0° | 0.2° |
S | C09 | N | C10 | 60.6° | 0.0° |
S | C09 | N | C01 | 178.7° | 180.0° |
S | C09 | C01 | C19 | 1.4° | 0.3° |
S | C09 | C01 | C02 | 177.7° | 180.0° |
S | C09 | N | H9 | 119.4° | 179.9° |
C09 | S | C18 | H23 | 180.0° | 180.0° |
C12 | C25 | N23 | H16 | 121.0° | 120.1° |
C12 | C25 | N23 | H17 | 121.0° | 120.0° |
C12 | C25 | N23 | C2 | 159.4° | 180.0° |
C25 | C12 | C13 | C14 | 179.7° | 179.9° |
C12 | C25 | N23 | H14 | 39.7° | 56.1° |
C12 | C25 | H16 | H17 | 116.8° | 120.0° |
C25 | C12 | C13 | H18 | 0.3° | 0.0° |
C25 | C12 | C17 | H22 | 0.1° | 0.2° |
N23 | C25 | C12 | C13 | 34.1° | 90.0° |
C25 | N23 | C2 | C11 | 70.8° | 179.9° |
C25 | N23 | C2 | H14 | 119.7° | 123.8° |
C25 | N23 | C2 | H12 | 49.1° | 60.0° |
C25 | N23 | C2 | H13 | 169.4° | 60.1° |
N23 | C25 | H16 | H17 | 116.8° | 119.9° |
C12 | C13 | C14 | C15 | 0.8° | 0.1° |
C12 | C13 | C14 | H18 | 180.0° | 179.9° |
C13 | C12 | C25 | H16 | 86.9° | 30.1° |
C13 | C12 | C25 | H17 | 155.1° | 150.0° |
C12 | C13 | C14 | H19 | 179.2° | 180.0° |
C13 | C12 | C17 | H22 | 179.7° | 180.0° |
C18 | C19 | C01 | C09 | 1.4° | 0.4° |
C18 | C19 | C01 | C20 | 179.9° | 179.6° |
C18 | C19 | C01 | C02 | 177.5° | 179.8° |
C18 | C19 | C20 | C21 | 46.2° | 50.1° |
C18 | C19 | C20 | C | 132.6° | 129.7° |
C15 | C14 | C13 | H19 | 180.0° | 179.9° |
C15 | C14 | C13 | H18 | 179.2° | 180.0° |
C14 | C15 | C16 | H21 | 179.1° | 180.0° |
C10 | C11 | C2 | H10 | 119.7° | 120.0° |
C10 | C11 | C2 | H11 | 119.7° | 120.0° |
C10 | C11 | C2 | N23 | 177.4° | 180.0° |
C11 | C10 | N | C09 | 176.8° | 180.0° |
C11 | C10 | N | H9 | 3.2° | 0.1° |
C10 | C11 | H10 | H11 | 121.0° | 119.9° |
C10 | C11 | C2 | H12 | 57.5° | 60.0° |
C10 | C11 | C2 | H13 | 62.7° | 60.0° |
N | C10 | C11 | C2 | 121.4° | 180.0° |
C10 | N | C09 | H9 | 180.0° | 179.9° |
C10 | N | C09 | C01 | 118.1° | 180.0° |
N | C10 | C11 | H10 | 1.7° | 60.0° |
N | C10 | C11 | H11 | 119.0° | 60.0° |
C11 | C2 | N23 | H12 | 119.8° | 120.0° |
C11 | C2 | N23 | H13 | 119.9° | 120.0° |
C2 | C11 | H10 | H11 | 121.0° | 120.0° |
C11 | C2 | H12 | H13 | 120.3° | 120.0° |
C11 | C2 | N23 | H14 | 49.0° | 56.1° |
N23 | C2 | C11 | H10 | 63.0° | 60.0° |
N23 | C2 | C11 | H11 | 57.7° | 60.0° |
N23 | C2 | H12 | H13 | 120.4° | 120.0° |
C2 | N23 | C25 | H16 | 79.5° | 59.9° |
C2 | N23 | C25 | H17 | 38.4° | 60.0° |
C13 | C14 | C15 | H20 | 178.8° | 180.0° |
N | C09 | C01 | C19 | 179.9° | 179.8° |
N | C09 | C01 | C02 | 3.6° | 0.0° |
C09 | C01 | C19 | C02 | 176.1° | 179.7° |
C09 | C01 | C19 | C20 | 178.5° | 180.0° |
C09 | C01 | C02 | N01 | 66.7° | 89.9° |
C09 | C01 | C02 | O01 | 110.4° | 90.1° |
C01 | C09 | N | H9 | 61.9° | 0.1° |
C01 | C19 | C20 | C21 | 133.7° | 129.5° |
C01 | C19 | C20 | C | 47.4° | 50.8° |
C19 | C01 | C02 | N01 | 117.6° | 89.7° |
C19 | C01 | C02 | O01 | 65.3° | 90.3° |
C01 | C19 | C18 | H23 | 179.2° | 179.8° |
C20 | C19 | C01 | C02 | 2.4° | 0.2° |
C19 | C20 | C21 | C | 178.8° | 179.7° |
C19 | C20 | C21 | C22 | 179.8° | 179.9° |
C19 | C20 | C | C24 | 179.8° | 179.7° |
C20 | C19 | C18 | H23 | 0.8° | 0.2° |
C19 | C20 | C21 | H24 | 0.2° | 0.0° |
C19 | C20 | C | H28 | 0.2° | 0.0° |
C01 | C02 | N01 | O01 | 176.8° | 180.0° |
C01 | C02 | N01 | C1 | 178.6° | 180.0° |
C01 | C02 | N01 | H1 | 1.4° | 0.1° |
C20 | C21 | C22 | H24 | 180.0° | 179.9° |
C21 | C20 | C | C24 | 1.0° | 0.6° |
C20 | C21 | C22 | C23 | 1.9° | 0.1° |
C20 | C21 | C22 | H25 | 178.1° | 180.0° |
C21 | C20 | C | H28 | 179.0° | 179.7° |
C | C20 | C21 | C22 | 1.4° | 0.3° |
C20 | C | C24 | H28 | 180.0° | 179.7° |
C20 | C | C24 | C23 | 0.9° | 0.6° |
C | C20 | C21 | H24 | 178.6° | 179.8° |
C20 | C | C24 | H27 | 179.1° | 179.7° |
C21 | C22 | C23 | H25 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 1.8° | 0.1° |
C21 | C22 | C23 | H26 | 178.2° | 180.0° |
C | C24 | C23 | C22 | 1.3° | 0.4° |
C | C24 | C23 | H27 | 180.0° | 179.7° |
C | C24 | C23 | H26 | 178.7° | 179.7° |
C22 | C23 | C24 | H26 | 180.0° | 180.0° |
C23 | C22 | C21 | H24 | 178.2° | 180.0° |
C22 | C23 | C24 | H27 | 178.7° | 180.0° |
C24 | C23 | C22 | H25 | 178.2° | 180.0° |
C23 | C24 | C | H28 | 179.1° | 179.7° |
C02 | N01 | C1 | H1 | 180.0° | 179.9° |
C02 | N01 | C1 | C03 | 100.0° | 180.0° |
C02 | N01 | C1 | H2 | 140.1° | 60.0° |
C02 | N01 | C1 | H3 | 19.9° | 60.0° |
C1 | N01 | C02 | O01 | 1.8° | 0.0° |
N01 | C1 | C03 | H2 | 119.9° | 120.0° |
N01 | C1 | C03 | H3 | 119.9° | 120.0° |
N01 | C1 | C03 | C08 | 110.0° | 90.3° |
N01 | C1 | C03 | C04 | 70.1° | 90.0° |
N01 | C1 | H2 | H3 | 120.4° | 120.0° |
O01 | C02 | N01 | H1 | 178.2° | 179.9° |
C1 | C03 | C08 | C04 | 179.9° | 179.7° |
C1 | C03 | C08 | C07 | 178.9° | 179.7° |
C1 | C03 | C04 | C05 | 179.6° | 180.0° |
C03 | C1 | N01 | H1 | 80.0° | 0.0° |
C03 | C1 | H2 | H3 | 120.4° | 119.9° |
C1 | C03 | C04 | H4 | 0.4° | 0.1° |
C1 | C03 | C08 | H8 | 1.1° | 0.1° |
C03 | C08 | C07 | H8 | 180.0° | 179.6° |
C03 | C08 | C07 | C06 | 1.6° | 0.7° |
C08 | C03 | C04 | C05 | 0.3° | 0.3° |
C08 | C03 | C1 | H2 | 9.9° | 149.7° |
C08 | C03 | C1 | H3 | 130.1° | 29.7° |
C08 | C03 | C04 | H4 | 179.7° | 179.8° |
C03 | C08 | C07 | H7 | 178.4° | 179.7° |
C07 | C08 | C03 | C04 | 1.2° | 0.6° |
C08 | C07 | C06 | H7 | 180.0° | 179.7° |
C08 | C07 | C06 | C05 | 0.5° | 0.3° |
C08 | C07 | C06 | H6 | 179.5° | 179.7° |
C03 | C04 | C05 | H4 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 1.4° | 0.0° |
C04 | C03 | C1 | H2 | 170.0° | 30.0° |
C04 | C03 | C1 | H3 | 49.7° | 149.9° |
C03 | C04 | C05 | H5 | 178.6° | 179.9° |
C04 | C03 | C08 | H8 | 178.7° | 179.8° |
C07 | C06 | C05 | C04 | 1.0° | 0.0° |
C07 | C06 | C05 | H6 | 180.0° | 180.0° |
C07 | C06 | C05 | H5 | 179.0° | 179.9° |
C06 | C07 | C08 | H8 | 178.3° | 179.7° |
C04 | C05 | C06 | H5 | 180.0° | 179.9° |
C04 | C05 | C06 | H6 | 179.0° | 180.0° |
C06 | C05 | C04 | H4 | 178.6° | 179.9° |
C05 | C06 | C07 | H7 | 179.5° | 180.0° |
H1 | N01 | C1 | H2 | 39.9° | 120.0° |
H1 | N01 | C1 | H3 | 160.1° | 120.0° |
H4 | C04 | C05 | H5 | 1.4° | 0.0° |
H5 | C05 | C06 | H6 | 1.0° | 0.0° |
H6 | C06 | C07 | H7 | 0.5° | 0.0° |
H7 | C07 | C08 | H8 | 1.7° | 0.1° |
H10 | C11 | C2 | H12 | 177.2° | 180.0° |
H10 | C11 | C2 | H13 | 56.9° | 60.0° |
H11 | C11 | C2 | H12 | 62.2° | 60.0° |
H11 | C11 | C2 | H13 | 177.6° | 180.0° |
H12 | C2 | N23 | H14 | 168.8° | 63.9° |
H13 | C2 | N23 | H14 | 70.9° | 176.1° |
H14 | N23 | C25 | H16 | 160.7° | 64.0° |
H14 | N23 | C25 | H17 | 81.3° | 176.1° |
H18 | C13 | C14 | H19 | 0.8° | 0.1° |
H19 | C14 | C15 | H20 | 1.2° | 0.0° |
H20 | C15 | C16 | H21 | 0.9° | 0.0° |
H21 | C16 | C17 | H22 | 0.1° | 0.2° |
H24 | C21 | C22 | H25 | 1.9° | 0.1° |
H25 | C22 | C23 | H26 | 1.8° | 0.1° |
H26 | C23 | C24 | H27 | 1.3° | 0.0° |
H27 | C24 | C | H28 | 0.9° | 0.0° |