OCU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | S | doub | 1.42Å | 1.43Å | |
N | S | sing | 1.66Å | 1.65Å | |
N | C | sing | 1.47Å | 1.48Å | |
C | C1 | sing | 1.53Å | 1.52Å | |
C1 | N1 | sing | 1.47Å | 1.47Å | |
S1 | N1 | sing | 1.66Å | 1.65Å | |
O1 | S1 | doub | 1.42Å | 1.43Å | |
C2 | S1 | sing | 1.76Å | 1.76Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
N2 | C4 | sing | 1.40Å | 1.38Å | |
C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
O2 | S1 | doub | 1.42Å | 1.43Å | |
N1 | C8 | sing | 1.47Å | 1.48Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C9 | N | sing | 1.47Å | 1.48Å | |
C10 | S | sing | 1.76Å | 1.78Å | |
C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
O3 | C12 | sing | 1.36Å | 1.36Å | |
C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
O4 | C13 | sing | 1.36Å | 1.36Å | |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C15 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
C16 | C15 | sing | 1.48Å | 1.50Å | |
C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
O5 | C18 | sing | 1.36Å | 1.36Å | |
C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
O6 | C19 | sing | 1.36Å | 1.36Å | |
C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
S | O7 | doub | 1.42Å | 1.43Å | |
C5 | H7 | sing | 1.08Å | 1.08Å | |
C6 | H8 | sing | 1.08Å | 1.08Å | |
C7 | H9 | sing | 1.08Å | 1.08Å | |
C8 | H10 | sing | 1.09Å | 1.10Å | |
C8 | H11 | sing | 1.09Å | 1.10Å | |
C9 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C | H | sing | 1.09Å | 1.10Å | |
C | H1 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.08Å | 1.08Å | |
C20 | H21 | sing | 1.08Å | 1.08Å | |
O6 | H20 | sing | 0.97Å | 0.95Å | |
O5 | H19 | sing | 0.97Å | 0.95Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
O4 | H16 | sing | 0.97Å | 0.95Å | |
O3 | H15 | sing | 0.97Å | 0.95Å | |
N2 | H5 | sing | 0.97Å | 1.00Å | |
N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | S | N | 106.9° | 106.4° |
O | S | C10 | 109.0° | 106.4° |
O | S | O7 | 119.2° | 123.1° |
S | N | C | 118.3° | 120.6° |
S | N | C9 | 118.9° | 120.6° |
N | S | C10 | 109.3° | 107.2° |
N | S | O7 | 106.6° | 106.4° |
N | C | C1 | 109.0° | 108.7° |
C | N | C9 | 111.8° | 118.8° |
N | C | H | 109.6° | 109.6° |
N | C | H1 | 109.6° | 109.6° |
C | C1 | N1 | 108.9° | 108.6° |
C | C1 | H2 | 109.6° | 109.6° |
C | C1 | H3 | 109.6° | 109.8° |
C1 | C | H | 109.6° | 109.6° |
C1 | C | H1 | 109.6° | 109.6° |
C1 | N1 | S1 | 118.6° | 120.6° |
C1 | N1 | C8 | 111.7° | 118.8° |
N1 | C1 | H2 | 109.6° | 109.6° |
N1 | C1 | H3 | 109.6° | 109.6° |
N1 | S1 | O1 | 106.7° | 106.4° |
N1 | S1 | C2 | 108.1° | 107.2° |
N1 | S1 | O2 | 106.4° | 106.4° |
S1 | N1 | C8 | 117.7° | 120.6° |
O1 | S1 | C2 | 107.8° | 106.4° |
O1 | S1 | O2 | 119.6° | 123.1° |
S1 | C2 | C3 | 119.2° | 120.0° |
S1 | C2 | C7 | 119.9° | 120.0° |
C2 | S1 | O2 | 107.8° | 106.4° |
C2 | C3 | C4 | 120.2° | 120.0° |
C3 | C2 | C7 | 120.9° | 120.0° |
C2 | C3 | H4 | 119.9° | 120.0° |
C3 | C4 | N2 | 120.5° | 120.0° |
C3 | C4 | C5 | 118.8° | 119.8° |
C4 | C3 | H4 | 119.9° | 120.0° |
N2 | C4 | C5 | 120.7° | 120.1° |
C4 | N2 | H5 | 109.5° | 120.0° |
C4 | N2 | H6 | 109.4° | 120.0° |
C4 | C5 | C6 | 120.4° | 119.9° |
C4 | C5 | H7 | 119.8° | 120.1° |
C5 | C6 | C7 | 120.7° | 120.1° |
C6 | C5 | H7 | 119.8° | 120.0° |
C5 | C6 | H8 | 119.7° | 119.9° |
C6 | C7 | C2 | 119.0° | 120.2° |
C7 | C6 | H8 | 119.7° | 120.0° |
C6 | C7 | H9 | 120.5° | 119.9° |
C2 | C7 | H9 | 120.5° | 119.9° |
N1 | C8 | C9 | 109.7° | 108.6° |
N1 | C8 | H10 | 109.4° | 109.6° |
N1 | C8 | H11 | 109.4° | 109.7° |
C8 | C9 | N | 109.6° | 108.7° |
C9 | C8 | H10 | 109.5° | 109.6° |
C9 | C8 | H11 | 109.4° | 109.6° |
C8 | C9 | H12 | 109.4° | 109.6° |
C8 | C9 | H13 | 109.4° | 109.6° |
N | C9 | H12 | 109.4° | 109.5° |
N | C9 | H13 | 109.4° | 109.6° |
S | C10 | C11 | 116.0° | 120.0° |
S | C10 | C15 | 123.8° | 120.0° |
C10 | S | O7 | 105.6° | 106.4° |
C10 | C11 | C12 | 120.8° | 120.1° |
C11 | C10 | C15 | 120.2° | 120.0° |
C10 | C11 | H14 | 119.6° | 119.9° |
C11 | C12 | O3 | 118.7° | 120.0° |
C11 | C12 | C13 | 119.8° | 120.1° |
C12 | C11 | H14 | 119.6° | 120.0° |
O3 | C12 | C13 | 121.5° | 119.9° |
C12 | O3 | H15 | 109.5° | 114.0° |
C12 | C13 | O4 | 120.2° | 120.0° |
C12 | C13 | C14 | 119.7° | 119.9° |
O4 | C13 | C14 | 120.1° | 120.0° |
C13 | O4 | H16 | 109.5° | 114.0° |
C13 | C14 | C15 | 121.7° | 119.9° |
C13 | C14 | H17 | 119.1° | 120.0° |
C14 | C15 | C10 | 117.7° | 119.9° |
C14 | C15 | C16 | 115.7° | 120.0° |
C15 | C14 | H17 | 119.2° | 120.1° |
C10 | C15 | C16 | 125.9° | 120.0° |
C15 | C16 | C17 | 120.2° | 120.1° |
C15 | C16 | C21 | 121.6° | 120.0° |
C16 | C17 | C18 | 120.8° | 119.9° |
C17 | C16 | C21 | 118.0° | 119.9° |
C16 | C17 | H18 | 119.6° | 120.1° |
C17 | C18 | O5 | 119.2° | 120.0° |
C17 | C18 | C19 | 119.9° | 120.0° |
C18 | C17 | H18 | 119.6° | 120.1° |
O5 | C18 | C19 | 120.8° | 120.0° |
C18 | O5 | H19 | 109.5° | 114.0° |
C18 | C19 | O6 | 120.5° | 119.9° |
C18 | C19 | C20 | 119.4° | 120.1° |
O6 | C19 | C20 | 120.1° | 120.0° |
C19 | O6 | H20 | 109.5° | 114.0° |
C19 | C20 | C21 | 120.0° | 120.2° |
C19 | C20 | H21 | 120.0° | 119.9° |
C20 | C21 | C16 | 121.4° | 120.0° |
C20 | C21 | H22 | 119.3° | 120.0° |
C21 | C20 | H21 | 120.0° | 119.9° |
C16 | C21 | H22 | 119.3° | 120.0° |
H10 | C8 | H11 | 109.5° | 109.7° |
H12 | C9 | H13 | 109.5° | 109.7° |
H2 | C1 | H3 | 109.5° | 109.6° |
H | C | H1 | 109.4° | 109.7° |
H5 | N2 | H6 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | S | N | C10 | 117.8° | 113.5° |
O | S | N | O7 | 128.6° | 132.9° |
O | S | N | C | 158.9° | 18.1° |
O | S | N | C9 | 60.0° | 161.9° |
O | S | C10 | O7 | 129.2° | 132.9° |
O | S | C10 | C11 | 151.0° | 99.4° |
O | S | C10 | C15 | 26.5° | 80.8° |
S | N | C | C9 | 143.6° | 180.0° |
S | N | C | C1 | 156.7° | 124.8° |
S | N | C9 | C8 | 158.9° | 124.8° |
N | S | C10 | O7 | 114.3° | 113.5° |
N | S | C10 | C11 | 92.4° | 14.1° |
N | S | C10 | C15 | 90.0° | 165.6° |
S | N | C9 | H12 | 81.1° | 5.0° |
S | N | C9 | H13 | 38.9° | 115.4° |
S | N | C | H | 83.4° | 5.0° |
S | N | C | H1 | 36.7° | 115.5° |
N | C | C1 | H | 119.9° | 119.8° |
N | C | C1 | H1 | 120.0° | 119.8° |
N | C | C1 | N1 | 59.2° | 49.4° |
C | N | C9 | C8 | 57.7° | 55.2° |
C | N | S | C10 | 83.3° | 95.4° |
C | N | S | O7 | 30.4° | 151.0° |
C | N | C9 | H12 | 62.3° | 174.9° |
C | N | C9 | H13 | 177.7° | 64.6° |
N | C | C1 | H2 | 179.1° | 169.2° |
N | C | C1 | H3 | 60.7° | 70.4° |
N | C | H | H1 | 120.2° | 120.4° |
C | C1 | N1 | H2 | 119.9° | 119.7° |
C | C1 | N1 | H3 | 119.9° | 120.0° |
C | C1 | N1 | S1 | 158.3° | 124.5° |
C | C1 | N1 | C8 | 59.9° | 55.2° |
C1 | C | N | C9 | 59.7° | 55.2° |
C | C1 | H2 | H3 | 120.2° | 120.5° |
C1 | C | H | H1 | 120.2° | 120.4° |
C1 | N1 | S1 | C8 | 139.5° | 179.7° |
C1 | N1 | S1 | O1 | 41.5° | 156.2° |
C1 | N1 | S1 | C2 | 74.2° | 90.3° |
C1 | N1 | S1 | O2 | 170.2° | 23.3° |
C1 | N1 | C8 | C9 | 58.0° | 55.2° |
C1 | N1 | C8 | H10 | 178.1° | 64.5° |
C1 | N1 | C8 | H11 | 62.0° | 175.0° |
N1 | C1 | H2 | H3 | 120.3° | 120.3° |
N1 | C1 | C | H | 60.7° | 169.2° |
N1 | C1 | C | H1 | 179.2° | 70.3° |
N1 | S1 | O1 | C2 | 115.9° | 114.1° |
N1 | S1 | O1 | O2 | 120.6° | 122.9° |
N1 | S1 | C2 | O2 | 114.6° | 113.6° |
N1 | S1 | C2 | C3 | 89.7° | 90.0° |
N1 | S1 | C2 | C7 | 92.6° | 90.0° |
S1 | N1 | C8 | C9 | 159.8° | 124.5° |
S1 | N1 | C8 | H10 | 39.8° | 115.7° |
S1 | N1 | C8 | H11 | 80.1° | 4.8° |
S1 | N1 | C1 | H2 | 38.4° | 4.8° |
S1 | N1 | C1 | H3 | 81.8° | 115.5° |
O1 | S1 | C2 | O2 | 130.4° | 132.9° |
O1 | S1 | C2 | C3 | 155.3° | 23.5° |
O1 | S1 | C2 | C7 | 22.4° | 156.5° |
O1 | S1 | N1 | C8 | 179.0° | 23.6° |
S1 | C2 | C3 | C7 | 177.7° | 180.0° |
S1 | C2 | C3 | C4 | 177.7° | 180.0° |
S1 | C2 | C7 | C6 | 177.7° | 180.0° |
C2 | S1 | N1 | C8 | 65.3° | 90.0° |
S1 | C2 | C7 | H9 | 2.3° | 0.0° |
S1 | C2 | C3 | H4 | 2.3° | 0.0° |
C2 | C3 | C4 | H4 | 180.0° | 180.0° |
C2 | C3 | C4 | N2 | 179.8° | 179.8° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C3 | C2 | C7 | C6 | 0.0° | 0.0° |
C3 | C2 | S1 | O2 | 24.9° | 156.4° |
C3 | C2 | C7 | H9 | 180.0° | 179.9° |
C3 | C4 | N2 | C5 | 179.7° | 179.8° |
C3 | C4 | C5 | C6 | 0.3° | 0.0° |
C4 | C3 | C2 | C7 | 0.0° | 0.0° |
C3 | C4 | C5 | H7 | 179.7° | 179.9° |
C3 | C4 | N2 | H5 | 180.0° | 179.8° |
C3 | C4 | N2 | H6 | 60.0° | 0.3° |
N2 | C4 | C5 | C6 | 180.0° | 179.8° |
N2 | C4 | C5 | H7 | 0.0° | 0.3° |
N2 | C4 | C3 | H4 | 0.1° | 0.2° |
C4 | N2 | H5 | H6 | 120.0° | 180.0° |
C4 | C5 | C6 | H7 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.3° | 0.0° |
C4 | C5 | C6 | H8 | 179.7° | 180.0° |
C5 | C4 | C3 | H4 | 179.8° | 180.0° |
C5 | C4 | N2 | H5 | 0.3° | 0.0° |
C5 | C4 | N2 | H6 | 119.7° | 180.0° |
C5 | C6 | C7 | H8 | 180.0° | 180.0° |
C5 | C6 | C7 | C2 | 0.1° | 0.0° |
C5 | C6 | C7 | H9 | 179.9° | 180.0° |
C6 | C7 | C2 | H9 | 180.0° | 179.9° |
C7 | C6 | C5 | H7 | 179.7° | 180.0° |
C7 | C2 | S1 | O2 | 152.8° | 23.6° |
C2 | C7 | C6 | H8 | 179.9° | 180.0° |
C7 | C2 | C3 | H4 | 180.0° | 180.0° |
O2 | S1 | N1 | C8 | 50.2° | 156.4° |
N1 | C8 | C9 | H10 | 120.0° | 119.7° |
N1 | C8 | C9 | H11 | 120.0° | 119.8° |
N1 | C8 | C9 | N | 55.5° | 49.4° |
N1 | C8 | H10 | H11 | 119.9° | 120.5° |
N1 | C8 | C9 | H12 | 64.5° | 169.1° |
N1 | C8 | C9 | H13 | 175.6° | 70.4° |
C8 | N1 | C1 | H2 | 179.8° | 175.0° |
C8 | N1 | C1 | H3 | 60.0° | 64.7° |
C8 | C9 | N | H12 | 120.0° | 119.8° |
C8 | C9 | N | H13 | 120.0° | 119.8° |
C9 | C8 | H10 | H11 | 119.9° | 120.4° |
C8 | C9 | H12 | H13 | 119.9° | 120.5° |
C9 | N | S | C10 | 57.8° | 84.6° |
C9 | N | S | O7 | 171.4° | 29.0° |
N | C9 | C8 | H10 | 175.6° | 70.3° |
N | C9 | C8 | H11 | 64.5° | 169.2° |
N | C9 | H12 | H13 | 119.9° | 120.4° |
C9 | N | C | H | 60.3° | 175.0° |
C9 | N | C | H1 | 179.7° | 64.6° |
S | C10 | C11 | C15 | 177.7° | 179.7° |
S | C10 | C11 | C12 | 176.6° | 180.0° |
S | C10 | C15 | C14 | 173.6° | 179.8° |
S | C10 | C15 | C16 | 16.8° | 0.3° |
S | C10 | C11 | H14 | 3.3° | 0.0° |
C10 | C11 | C12 | H14 | 180.0° | 179.9° |
C10 | C11 | C12 | O3 | 178.5° | 180.0° |
C10 | C11 | C12 | C13 | 1.3° | 0.0° |
C11 | C10 | C15 | C14 | 3.9° | 0.5° |
C11 | C10 | C15 | C16 | 165.7° | 180.0° |
C11 | C10 | S | O7 | 21.9° | 127.7° |
C11 | C12 | O3 | C13 | 179.7° | 180.0° |
C11 | C12 | C13 | O4 | 179.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.5° | 0.0° |
C12 | C11 | C10 | C15 | 1.0° | 0.2° |
C11 | C12 | O3 | H15 | 180.0° | 90.0° |
O3 | C12 | C13 | O4 | 0.8° | 0.0° |
O3 | C12 | C13 | C14 | 179.2° | 180.0° |
O3 | C12 | C11 | H14 | 1.5° | 0.0° |
C12 | C13 | O4 | C14 | 178.4° | 180.0° |
C12 | C13 | C14 | C15 | 2.5° | 0.3° |
C13 | C12 | C11 | H14 | 178.7° | 180.0° |
C12 | C13 | C14 | H17 | 177.5° | 180.0° |
C12 | C13 | O4 | H16 | 180.0° | 90.0° |
C13 | C12 | O3 | H15 | 0.3° | 90.1° |
O4 | C13 | C14 | C15 | 175.9° | 179.7° |
O4 | C13 | C14 | H17 | 4.1° | 0.0° |
C13 | C14 | C15 | H17 | 180.0° | 179.7° |
C13 | C14 | C15 | C10 | 4.7° | 0.5° |
C13 | C14 | C15 | C16 | 166.0° | 180.0° |
C14 | C13 | O4 | H16 | 1.6° | 90.0° |
C14 | C15 | C10 | C16 | 169.6° | 179.5° |
C14 | C15 | C16 | C17 | 52.8° | 56.4° |
C14 | C15 | C16 | C21 | 132.7° | 123.8° |
C10 | C15 | C16 | C17 | 117.0° | 124.1° |
C10 | C15 | C16 | C21 | 57.5° | 55.7° |
C15 | C10 | S | O7 | 155.7° | 52.1° |
C15 | C10 | C11 | H14 | 179.0° | 179.7° |
C10 | C15 | C14 | H17 | 175.3° | 179.8° |
C15 | C16 | C17 | C21 | 174.7° | 179.8° |
C15 | C16 | C17 | C18 | 169.6° | 179.7° |
C15 | C16 | C21 | C20 | 168.6° | 180.0° |
C16 | C15 | C14 | H17 | 14.0° | 0.2° |
C15 | C16 | C21 | H22 | 11.3° | 0.0° |
C15 | C16 | C17 | H18 | 10.3° | 0.0° |
C16 | C17 | C18 | H18 | 180.0° | 179.7° |
C16 | C17 | C18 | O5 | 177.1° | 179.8° |
C16 | C17 | C18 | C19 | 0.3° | 0.6° |
C17 | C16 | C21 | C20 | 6.0° | 0.2° |
C17 | C16 | C21 | H22 | 174.1° | 179.7° |
C17 | C18 | O5 | C19 | 177.4° | 179.7° |
C17 | C18 | C19 | O6 | 171.4° | 179.7° |
C17 | C18 | C19 | C20 | 4.9° | 0.3° |
C18 | C17 | C16 | C21 | 5.0° | 0.5° |
C17 | C18 | O5 | H19 | 180.0° | 89.7° |
O5 | C18 | C19 | O6 | 11.3° | 0.0° |
O5 | C18 | C19 | C20 | 172.5° | 180.0° |
O5 | C18 | C17 | H18 | 2.9° | 0.0° |
C18 | C19 | O6 | C20 | 176.2° | 180.0° |
C18 | C19 | C20 | C21 | 4.0° | 0.0° |
C18 | C19 | C20 | H21 | 176.0° | 180.0° |
C18 | C19 | O6 | H20 | 180.0° | 90.0° |
C19 | C18 | O5 | H19 | 2.7° | 90.0° |
C19 | C18 | C17 | H18 | 179.7° | 179.7° |
O6 | C19 | C20 | C21 | 172.2° | 180.0° |
O6 | C19 | C20 | H21 | 7.8° | 0.0° |
C19 | C20 | C21 | H21 | 180.0° | 180.0° |
C19 | C20 | C21 | C16 | 1.5° | 0.0° |
C19 | C20 | C21 | H22 | 178.6° | 180.0° |
C20 | C19 | O6 | H20 | 3.8° | 90.0° |
C20 | C21 | C16 | H22 | 180.0° | 180.0° |
C16 | C21 | C20 | H21 | 178.5° | 180.0° |
C21 | C16 | C17 | H18 | 175.0° | 179.7° |
H7 | C5 | C6 | H8 | 0.3° | 0.1° |
H8 | C6 | C7 | H9 | 0.2° | 0.1° |
H10 | C8 | C9 | H12 | 55.5° | 49.4° |
H10 | C8 | C9 | H13 | 64.4° | 169.9° |
H11 | C8 | C9 | H12 | 175.5° | 71.1° |
H11 | C8 | C9 | H13 | 55.5° | 49.4° |
H2 | C1 | C | H | 59.2° | 71.1° |
H2 | C1 | C | H1 | 60.9° | 49.4° |
H3 | C1 | C | H | 179.4° | 49.4° |
H3 | C1 | C | H1 | 59.3° | 169.8° |
H22 | C21 | C20 | H21 | 1.4° | 0.0° |