1VS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | sing | 1.53Å | 1.52Å | |
C12 | N01 | sing | 1.46Å | 1.45Å | |
N01 | C10 | sing | 1.35Å | 1.38Å | |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | C08 | sing | 1.48Å | 1.46Å | |
C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
C07 | S | sing | 1.75Å | 1.71Å | Aromatic |
C08 | C09 | sing | 1.45Å | 1.44Å | Aromatic |
C09 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.46Å | 1.46Å | |
C15 | N02 | sing | 1.39Å | 1.38Å | |
C15 | S | sing | 1.70Å | 1.72Å | Aromatic |
N02 | C13 | sing | 1.35Å | 1.37Å | |
C10 | O3 | doub | 1.22Å | 1.23Å | |
C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | C13 | sing | 1.51Å | 1.51Å | |
C1 | N12 | sing | 1.47Å | 1.47Å | |
C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C | sing | 1.38Å | 1.39Å | Aromatic |
C13 | O11 | doub | 1.21Å | 1.22Å | |
C21 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
C | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | N12 | sing | 1.47Å | 1.47Å | |
C14 | C23 | sing | 1.53Å | 1.53Å | |
C20 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
C16 | N | sing | 1.38Å | 1.37Å | Aromatic |
C17 | C18 | sing | 1.47Å | 1.44Å | Aromatic |
N | C19 | sing | 1.37Å | 1.37Å | Aromatic |
C18 | C19 | doub | 1.34Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.51Å | 1.51Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H2 | sing | 1.08Å | 1.08Å | |
C04 | H3 | sing | 1.08Å | 1.08Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
C12 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
N02 | H13 | sing | 0.97Å | 1.00Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
N12 | H16 | sing | 1.01Å | 1.00Å | |
C14 | H18 | sing | 1.09Å | 1.10Å | |
C14 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H22 | sing | 1.08Å | 1.08Å | |
N | H23 | sing | 0.97Å | 1.00Å | |
C20 | H24 | sing | 1.08Å | 1.08Å | |
C21 | H25 | sing | 1.08Å | 1.08Å | |
C22 | H26 | sing | 1.08Å | 1.08Å | |
C | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C12 | N01 | 111.3° | 109.5° |
C11 | C12 | H8 | 109.0° | 109.5° |
C11 | C12 | H9 | 109.0° | 109.5° |
C12 | C11 | H10 | 109.5° | 109.5° |
C12 | C11 | H11 | 109.5° | 109.5° |
C12 | C11 | H12 | 109.5° | 109.5° |
C12 | N01 | C10 | 119.6° | 120.0° |
C12 | N01 | H7 | 120.2° | 120.0° |
N01 | C12 | H8 | 109.0° | 109.5° |
N01 | C12 | H9 | 109.0° | 109.5° |
N01 | C10 | C09 | 115.2° | 120.0° |
N01 | C10 | O3 | 123.8° | 120.0° |
C10 | N01 | H7 | 120.2° | 120.0° |
C06 | C05 | C04 | 118.4° | 120.2° |
C05 | C06 | C01 | 121.8° | 119.9° |
C06 | C05 | H4 | 120.8° | 120.0° |
C05 | C06 | H5 | 119.1° | 120.1° |
C05 | C04 | C03 | 120.8° | 120.3° |
C05 | C04 | H3 | 119.6° | 119.9° |
C04 | C05 | H4 | 120.8° | 119.8° |
C06 | C01 | C08 | 119.5° | 120.1° |
C06 | C01 | C02 | 119.0° | 119.8° |
C01 | C06 | H5 | 119.1° | 120.1° |
C04 | C03 | C02 | 120.5° | 120.1° |
C04 | C03 | H2 | 119.7° | 120.0° |
C03 | C04 | H3 | 119.6° | 119.8° |
C08 | C01 | C02 | 121.5° | 120.1° |
C01 | C08 | C07 | 121.3° | 123.6° |
C01 | C08 | C09 | 127.2° | 123.6° |
C01 | C02 | C03 | 119.5° | 119.8° |
C01 | C02 | H1 | 120.3° | 120.1° |
C08 | C07 | S | 113.3° | 110.7° |
C07 | C08 | C09 | 111.5° | 112.8° |
C08 | C07 | H6 | 123.3° | 124.6° |
C07 | S | C15 | 90.5° | 92.7° |
S | C07 | H6 | 123.4° | 124.7° |
C08 | C09 | C15 | 110.7° | 112.8° |
C08 | C09 | C10 | 124.4° | 123.6° |
C15 | C09 | C10 | 124.9° | 123.6° |
C09 | C15 | N02 | 127.2° | 124.5° |
C09 | C15 | S | 114.0° | 111.0° |
C09 | C10 | O3 | 120.9° | 120.0° |
N02 | C15 | S | 118.8° | 124.5° |
C15 | N02 | C13 | 121.2° | 120.0° |
C15 | N02 | H13 | 119.4° | 120.0° |
N02 | C13 | C1 | 115.6° | 120.0° |
N02 | C13 | O11 | 125.1° | 120.0° |
C13 | N02 | H13 | 119.4° | 120.0° |
C03 | C02 | H1 | 120.2° | 120.0° |
C02 | C03 | H2 | 119.7° | 119.9° |
C13 | C1 | N12 | 108.9° | 109.4° |
C1 | C13 | O11 | 119.2° | 120.0° |
C13 | C1 | H14 | 109.6° | 109.5° |
C13 | C1 | H15 | 109.6° | 109.5° |
C1 | N12 | C14 | 114.5° | 111.0° |
N12 | C1 | H14 | 109.6° | 109.5° |
N12 | C1 | H15 | 109.6° | 109.4° |
C1 | N12 | H16 | 108.2° | 111.0° |
C21 | C22 | C | 123.0° | 120.6° |
C22 | C21 | C20 | 119.3° | 120.6° |
C22 | C21 | H25 | 120.4° | 119.7° |
C21 | C22 | H26 | 118.5° | 119.7° |
C22 | C | C16 | 116.8° | 119.8° |
C | C22 | H26 | 118.5° | 119.7° |
C22 | C | H27 | 121.6° | 120.1° |
C21 | C20 | C17 | 119.7° | 119.8° |
C21 | C20 | H24 | 120.2° | 120.2° |
C20 | C21 | H25 | 120.4° | 119.7° |
C | C16 | C17 | 122.8° | 119.4° |
C | C16 | N | 129.7° | 133.5° |
C16 | C | H27 | 121.6° | 120.1° |
N12 | C14 | C23 | 108.6° | 109.5° |
C14 | N12 | H16 | 108.2° | 111.0° |
N12 | C14 | H18 | 109.7° | 109.5° |
N12 | C14 | H19 | 109.7° | 109.5° |
C14 | C23 | C18 | 114.2° | 109.5° |
C23 | C14 | H18 | 109.7° | 109.4° |
C23 | C14 | H19 | 109.7° | 109.5° |
C14 | C23 | H20 | 108.3° | 109.4° |
C14 | C23 | H21 | 108.3° | 109.4° |
C20 | C17 | C16 | 118.5° | 119.9° |
C20 | C17 | C18 | 134.1° | 134.1° |
C17 | C20 | H24 | 120.2° | 120.1° |
C17 | C16 | N | 107.5° | 107.1° |
C16 | C17 | C18 | 107.4° | 106.0° |
C16 | N | C19 | 110.3° | 109.9° |
C16 | N | H23 | 124.8° | 125.1° |
C17 | C18 | C19 | 106.5° | 107.0° |
C17 | C18 | C23 | 126.8° | 126.5° |
N | C19 | C18 | 108.3° | 109.9° |
N | C19 | H22 | 125.8° | 125.0° |
C19 | N | H23 | 124.8° | 125.1° |
C19 | C18 | C23 | 126.8° | 126.5° |
C18 | C19 | H22 | 125.9° | 125.0° |
C18 | C23 | H20 | 108.3° | 109.5° |
C18 | C23 | H21 | 108.3° | 109.5° |
H8 | C12 | H9 | 109.5° | 109.4° |
H10 | C11 | H11 | 109.5° | 109.5° |
H10 | C11 | H12 | 109.5° | 109.4° |
H11 | C11 | H12 | 109.5° | 109.5° |
H14 | C1 | H15 | 109.5° | 109.5° |
H18 | C14 | H19 | 109.4° | 109.5° |
H20 | C23 | H21 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C12 | N01 | H8 | 120.2° | 120.0° |
C11 | C12 | N01 | H9 | 120.3° | 120.0° |
C11 | C12 | N01 | C10 | 80.2° | 180.0° |
C11 | C12 | N01 | H7 | 99.8° | 0.0° |
C11 | C12 | H8 | H9 | 119.2° | 120.0° |
C12 | C11 | H10 | H11 | 120.0° | 120.0° |
C12 | C11 | H10 | H12 | 120.0° | 120.0° |
C12 | C11 | H11 | H12 | 120.0° | 120.0° |
C12 | N01 | C10 | H7 | 180.0° | 180.0° |
C12 | N01 | C10 | C09 | 179.0° | 180.0° |
C12 | N01 | C10 | O3 | 2.1° | 0.0° |
N01 | C12 | H8 | H9 | 119.2° | 120.0° |
N01 | C12 | C11 | H10 | 180.0° | 60.0° |
N01 | C12 | C11 | H11 | 60.0° | 180.0° |
N01 | C12 | C11 | H12 | 60.0° | 60.0° |
N01 | C10 | C09 | C08 | 127.5° | 90.0° |
N01 | C10 | C09 | C15 | 52.7° | 90.0° |
N01 | C10 | C09 | O3 | 178.9° | 180.0° |
C10 | N01 | C12 | H8 | 40.1° | 60.0° |
C10 | N01 | C12 | H9 | 159.5° | 60.0° |
C06 | C05 | C04 | H4 | 180.0° | 179.5° |
C05 | C06 | C01 | H5 | 180.0° | 179.5° |
C06 | C05 | C04 | C03 | 0.2° | 0.3° |
C05 | C06 | C01 | C08 | 179.9° | 179.8° |
C05 | C06 | C01 | C02 | 1.0° | 0.5° |
C06 | C05 | C04 | H3 | 179.8° | 179.8° |
C04 | C05 | C06 | C01 | 0.6° | 0.5° |
C05 | C04 | C03 | H3 | 180.0° | 180.0° |
C05 | C04 | C03 | C02 | 0.1° | 0.1° |
C05 | C04 | C03 | H2 | 179.9° | 179.9° |
C04 | C05 | C06 | H5 | 179.4° | 180.0° |
C06 | C01 | C08 | C02 | 178.8° | 179.7° |
C06 | C01 | C08 | C07 | 136.6° | 129.8° |
C06 | C01 | C08 | C09 | 41.6° | 50.3° |
C06 | C01 | C02 | C03 | 1.0° | 0.2° |
C06 | C01 | C02 | H1 | 179.0° | 179.7° |
C01 | C06 | C05 | H4 | 179.4° | 180.0° |
C04 | C03 | C02 | C01 | 0.5° | 0.1° |
C04 | C03 | C02 | H2 | 180.0° | 179.9° |
C04 | C03 | C02 | H1 | 179.4° | 180.0° |
C03 | C04 | C05 | H4 | 179.8° | 179.7° |
C01 | C08 | C07 | C09 | 178.5° | 179.9° |
C01 | C08 | C07 | S | 179.4° | 180.0° |
C01 | C08 | C09 | C15 | 178.4° | 180.0° |
C01 | C08 | C09 | C10 | 1.8° | 0.0° |
C08 | C01 | C02 | C03 | 179.8° | 179.9° |
C08 | C01 | C02 | H1 | 0.2° | 0.0° |
C08 | C01 | C06 | H5 | 0.1° | 0.3° |
C01 | C08 | C07 | H6 | 0.6° | 0.0° |
C02 | C01 | C08 | C07 | 42.2° | 49.9° |
C02 | C01 | C08 | C09 | 139.6° | 130.0° |
C01 | C02 | C03 | H1 | 180.0° | 180.0° |
C01 | C02 | C03 | H2 | 179.5° | 179.9° |
C02 | C01 | C06 | H5 | 179.0° | 180.0° |
C08 | C07 | S | H6 | 180.0° | 180.0° |
C07 | C08 | C09 | C15 | 0.0° | 0.0° |
C07 | C08 | C09 | C10 | 179.8° | 180.0° |
C08 | C07 | S | C15 | 1.2° | 0.0° |
S | C07 | C08 | C09 | 0.9° | 0.0° |
C07 | S | C15 | C09 | 1.2° | 0.0° |
C07 | S | C15 | N02 | 179.5° | 179.9° |
C08 | C09 | C15 | C10 | 179.8° | 180.0° |
C08 | C09 | C15 | N02 | 179.9° | 179.9° |
C08 | C09 | C15 | S | 0.9° | 0.0° |
C08 | C09 | C10 | O3 | 53.6° | 90.0° |
C09 | C08 | C07 | H6 | 179.1° | 180.0° |
C09 | C15 | N02 | S | 179.2° | 179.9° |
C09 | C15 | N02 | C13 | 58.4° | 180.0° |
C15 | C09 | C10 | O3 | 126.2° | 90.0° |
C09 | C15 | N02 | H13 | 121.5° | 0.1° |
C10 | C09 | C15 | N02 | 0.3° | 0.1° |
C10 | C09 | C15 | S | 178.9° | 180.0° |
C09 | C10 | N01 | H7 | 1.0° | 0.0° |
C15 | N02 | C13 | H13 | 180.0° | 180.0° |
C15 | N02 | C13 | C1 | 176.6° | 180.0° |
C15 | N02 | C13 | O11 | 6.0° | 0.0° |
S | C15 | N02 | C13 | 120.8° | 0.0° |
C15 | S | C07 | H6 | 178.8° | 180.0° |
S | C15 | N02 | H13 | 59.2° | 180.0° |
N02 | C13 | C1 | O11 | 177.5° | 179.9° |
N02 | C13 | C1 | N12 | 166.6° | 180.0° |
N02 | C13 | C1 | H14 | 46.7° | 60.0° |
N02 | C13 | C1 | H15 | 73.5° | 60.1° |
O3 | C10 | N01 | H7 | 177.9° | 180.0° |
C02 | C03 | C04 | H3 | 179.9° | 179.9° |
C13 | C1 | N12 | H14 | 119.9° | 120.0° |
C13 | C1 | N12 | H15 | 119.9° | 120.0° |
C13 | C1 | N12 | C14 | 80.3° | 180.0° |
C1 | C13 | N02 | H13 | 3.4° | 0.0° |
C13 | C1 | H14 | H15 | 120.3° | 120.0° |
C13 | C1 | N12 | H16 | 158.9° | 56.0° |
N12 | C1 | C13 | O11 | 15.9° | 0.1° |
C1 | N12 | C14 | H16 | 120.8° | 124.0° |
C1 | N12 | C14 | C23 | 176.9° | 180.0° |
N12 | C1 | H14 | H15 | 120.2° | 120.0° |
C1 | N12 | C14 | H18 | 57.0° | 60.0° |
C1 | N12 | C14 | H19 | 63.2° | 60.0° |
C21 | C22 | C | H26 | 180.0° | 179.8° |
C22 | C21 | C20 | H25 | 180.0° | 180.0° |
C21 | C22 | C | C16 | 0.1° | 0.4° |
C22 | C21 | C20 | C17 | 0.9° | 0.0° |
C22 | C21 | C20 | H24 | 179.1° | 180.0° |
C21 | C22 | C | H27 | 179.9° | 179.9° |
C | C22 | C21 | C20 | 0.7° | 0.2° |
C22 | C | C16 | H27 | 180.0° | 179.6° |
C22 | C | C16 | C17 | 0.7° | 0.4° |
C22 | C | C16 | N | 179.8° | 179.8° |
C | C22 | C21 | H25 | 179.3° | 179.8° |
O11 | C13 | N02 | H13 | 174.0° | 179.9° |
O11 | C13 | C1 | H14 | 135.8° | 119.9° |
O11 | C13 | C1 | H15 | 104.0° | 120.0° |
C21 | C20 | C17 | H24 | 180.0° | 180.0° |
C21 | C20 | C17 | C16 | 0.4° | 0.0° |
C21 | C20 | C17 | C18 | 179.7° | 180.0° |
C20 | C21 | C22 | H26 | 179.3° | 180.0° |
C | C16 | C17 | C20 | 0.4° | 0.2° |
C | C16 | C17 | N | 179.6° | 179.8° |
C | C16 | C17 | C18 | 179.5° | 179.8° |
C | C16 | N | C19 | 179.1° | 179.8° |
C | C16 | N | H23 | 0.9° | 0.3° |
C16 | C | C22 | H26 | 179.9° | 179.8° |
N12 | C14 | C23 | H18 | 119.9° | 120.0° |
N12 | C14 | C23 | H19 | 119.9° | 120.0° |
N12 | C14 | C23 | C18 | 172.3° | 180.0° |
C14 | N12 | C1 | H14 | 39.6° | 60.0° |
C14 | N12 | C1 | H15 | 159.8° | 60.0° |
N12 | C14 | H18 | H19 | 120.4° | 120.0° |
N12 | C14 | C23 | H20 | 67.0° | 60.0° |
N12 | C14 | C23 | H21 | 51.6° | 60.0° |
C14 | C23 | C18 | C17 | 101.9° | 85.0° |
C14 | C23 | C18 | C19 | 78.3° | 95.0° |
C14 | C23 | C18 | H20 | 120.7° | 120.0° |
C14 | C23 | C18 | H21 | 120.7° | 120.0° |
C23 | C14 | N12 | H16 | 62.3° | 56.0° |
C23 | C14 | H18 | H19 | 120.4° | 120.0° |
C14 | C23 | H20 | H21 | 117.8° | 119.9° |
C20 | C17 | C16 | C18 | 180.0° | 180.0° |
C20 | C17 | C16 | N | 180.0° | 180.0° |
C20 | C17 | C18 | C19 | 179.6° | 180.0° |
C20 | C17 | C18 | C23 | 0.2° | 0.0° |
C17 | C20 | C21 | H25 | 179.1° | 180.0° |
C17 | C16 | N | C19 | 0.5° | 0.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.1° |
C16 | C17 | C18 | C23 | 179.8° | 179.9° |
C17 | C16 | N | H23 | 179.5° | 179.9° |
C16 | C17 | C20 | H24 | 179.6° | 180.0° |
C17 | C16 | C | H27 | 179.4° | 180.0° |
N | C16 | C17 | C18 | 0.1° | 0.0° |
C16 | N | C19 | H23 | 180.0° | 179.9° |
C16 | N | C19 | C18 | 0.7° | 0.0° |
C16 | N | C19 | H22 | 179.3° | 180.0° |
N | C16 | C | H27 | 0.2° | 0.2° |
C17 | C18 | C19 | N | 0.6° | 0.1° |
C17 | C18 | C19 | C23 | 179.9° | 180.0° |
C17 | C18 | C23 | H20 | 18.8° | 35.0° |
C17 | C18 | C23 | H21 | 137.4° | 155.0° |
C17 | C18 | C19 | H22 | 179.4° | 180.0° |
C18 | C17 | C20 | H24 | 0.3° | 0.0° |
N | C19 | C18 | H22 | 180.0° | 179.9° |
N | C19 | C18 | C23 | 179.5° | 179.9° |
C19 | C18 | C23 | H20 | 161.0° | 145.0° |
C19 | C18 | C23 | H21 | 42.4° | 25.0° |
C18 | C19 | N | H23 | 179.3° | 180.0° |
C18 | C23 | C14 | H18 | 52.4° | 60.0° |
C18 | C23 | C14 | H19 | 67.8° | 60.0° |
C18 | C23 | H20 | H21 | 117.8° | 120.0° |
C23 | C18 | C19 | H22 | 0.4° | 0.0° |
H1 | C02 | C03 | H2 | 0.6° | 0.1° |
H2 | C03 | C04 | H3 | 0.1° | 0.1° |
H3 | C04 | C05 | H4 | 0.2° | 0.3° |
H4 | C05 | C06 | H5 | 0.7° | 0.5° |
H7 | N01 | C12 | H8 | 139.9° | 120.0° |
H7 | N01 | C12 | H9 | 20.4° | 120.0° |
H8 | C12 | C11 | H10 | 59.7° | 60.1° |
H8 | C12 | C11 | H11 | 60.3° | 60.0° |
H8 | C12 | C11 | H12 | 179.7° | 180.0° |
H9 | C12 | C11 | H10 | 59.8° | 180.0° |
H9 | C12 | C11 | H11 | 179.7° | 60.0° |
H9 | C12 | C11 | H12 | 60.3° | 60.1° |
H10 | C11 | H11 | H12 | 120.0° | 120.0° |
H14 | C1 | N12 | H16 | 81.1° | 176.0° |
H15 | C1 | N12 | H16 | 39.0° | 64.0° |
H16 | N12 | C14 | H18 | 177.8° | 176.0° |
H16 | N12 | C14 | H19 | 57.6° | 64.0° |
H18 | C14 | C23 | H20 | 173.1° | 180.0° |
H18 | C14 | C23 | H21 | 68.3° | 60.0° |
H19 | C14 | C23 | H20 | 52.9° | 60.1° |
H19 | C14 | C23 | H21 | 171.5° | 180.0° |
H22 | C19 | N | H23 | 0.7° | 0.1° |
H24 | C20 | C21 | H25 | 0.9° | 0.0° |
H25 | C21 | C22 | H26 | 0.7° | 0.0° |
H26 | C22 | C | H27 | 0.1° | 0.1° |