4ZG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O28 | S26 | doub | 1.42Å | 1.43Å | |
O27 | S26 | doub | 1.42Å | 1.43Å | |
C29 | S26 | sing | 1.81Å | 1.82Å | |
S26 | C23 | sing | 1.81Å | 1.83Å | |
N18 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
N18 | C19 | sing | 1.32Å | 1.33Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
N21 | C19 | sing | 1.38Å | 1.39Å | |
N21 | C22 | sing | 1.47Å | 1.47Å | |
C19 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.53Å | 1.54Å | |
C23 | C25 | sing | 1.53Å | 1.54Å | |
C23 | C24 | sing | 1.53Å | 1.54Å | |
N20 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
C15 | N14 | sing | 1.39Å | 1.39Å | |
N14 | C7 | sing | 1.39Å | 1.40Å | |
C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
C7 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
N6 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
C12 | C11 | sing | 1.53Å | 1.53Å | |
C11 | C13 | sing | 1.53Å | 1.53Å | |
C11 | N10 | sing | 1.46Å | 1.48Å | |
C9 | N10 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
N10 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
C4 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
C2 | N3 | doub | 1.30Å | 1.30Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.51Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
N14 | H13 | sing | 0.97Å | 1.00Å | |
C16 | H14 | sing | 1.08Å | 1.08Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
N21 | H16 | sing | 0.97Å | 1.00Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C22 | H18 | sing | 1.09Å | 1.10Å | |
C24 | H19 | sing | 1.09Å | 1.10Å | |
C24 | H20 | sing | 1.09Å | 1.10Å | |
C24 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C25 | H23 | sing | 1.09Å | 1.10Å | |
C25 | H24 | sing | 1.09Å | 1.10Å | |
C29 | H25 | sing | 1.09Å | 1.10Å | |
C29 | H26 | sing | 1.09Å | 1.10Å | |
C29 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O28 | S26 | O27 | 118.6° | 119.2° |
O28 | S26 | C29 | 108.3° | 108.6° |
O28 | S26 | C23 | 107.8° | 108.6° |
O27 | S26 | C29 | 106.7° | 108.6° |
O27 | S26 | C23 | 108.6° | 108.6° |
C29 | S26 | C23 | 106.2° | 101.9° |
S26 | C29 | H25 | 109.5° | 109.5° |
S26 | C29 | H26 | 109.5° | 109.5° |
S26 | C29 | H27 | 109.5° | 109.5° |
S26 | C23 | C22 | 108.5° | 109.5° |
S26 | C23 | C25 | 111.3° | 109.5° |
S26 | C23 | C24 | 111.5° | 109.5° |
C17 | N18 | C19 | 121.2° | 120.9° |
N18 | C17 | C16 | 119.9° | 119.3° |
N18 | C17 | H15 | 120.1° | 120.3° |
N18 | C19 | N21 | 118.5° | 119.2° |
N18 | C19 | N20 | 120.5° | 121.7° |
C17 | C16 | C15 | 118.0° | 118.5° |
C17 | C16 | H14 | 121.0° | 120.8° |
C16 | C17 | H15 | 120.1° | 120.3° |
C19 | N21 | C22 | 122.4° | 120.0° |
N21 | C19 | N20 | 120.9° | 119.2° |
C19 | N21 | H16 | 106.2° | 120.0° |
N21 | C22 | C23 | 112.6° | 109.5° |
C22 | N21 | H16 | 106.1° | 120.0° |
N21 | C22 | H17 | 108.7° | 109.4° |
N21 | C22 | H18 | 108.7° | 109.4° |
C19 | N20 | C15 | 121.6° | 120.6° |
C16 | C15 | N20 | 118.8° | 119.0° |
C16 | C15 | N14 | 119.0° | 120.5° |
C15 | C16 | H14 | 121.0° | 120.7° |
C22 | C23 | C25 | 106.8° | 109.5° |
C22 | C23 | C24 | 109.9° | 109.4° |
C23 | C22 | H17 | 108.7° | 109.5° |
C23 | C22 | H18 | 108.7° | 109.5° |
C25 | C23 | C24 | 108.7° | 109.5° |
C23 | C25 | H22 | 109.5° | 109.5° |
C23 | C25 | H23 | 109.5° | 109.4° |
C23 | C25 | H24 | 109.5° | 109.5° |
C23 | C24 | H19 | 109.5° | 109.5° |
C23 | C24 | H20 | 109.5° | 109.5° |
C23 | C24 | H21 | 109.5° | 109.5° |
N20 | C15 | N14 | 122.2° | 120.5° |
C15 | N14 | C7 | 126.6° | 120.0° |
C15 | N14 | H13 | 116.7° | 120.0° |
N14 | C7 | C8 | 122.7° | 119.5° |
N14 | C7 | N6 | 117.2° | 119.5° |
C7 | N14 | H13 | 116.7° | 120.0° |
C8 | C7 | N6 | 120.0° | 121.0° |
C7 | C8 | C9 | 119.5° | 118.8° |
C7 | C8 | H3 | 120.2° | 120.6° |
C7 | N6 | C5 | 122.6° | 122.3° |
C8 | C9 | N10 | 135.2° | 135.2° |
C8 | C9 | C4 | 118.3° | 118.7° |
C9 | C8 | H3 | 120.2° | 120.6° |
N6 | C5 | C4 | 120.8° | 120.4° |
N6 | C5 | H1 | 119.6° | 119.8° |
C12 | C11 | C13 | 114.0° | 109.5° |
C12 | C11 | N10 | 114.7° | 109.5° |
C12 | C11 | H2 | 103.9° | 109.5° |
C11 | C12 | H4 | 109.5° | 109.5° |
C11 | C12 | H5 | 109.5° | 109.4° |
C11 | C12 | H6 | 109.5° | 109.5° |
C13 | C11 | N10 | 114.2° | 109.5° |
C13 | C11 | H2 | 103.9° | 109.4° |
C11 | C13 | H7 | 109.5° | 109.5° |
C11 | C13 | H8 | 109.5° | 109.5° |
C11 | C13 | H9 | 109.5° | 109.5° |
C11 | N10 | C9 | 122.5° | 126.4° |
C11 | N10 | C2 | 130.9° | 126.3° |
N10 | C11 | H2 | 104.4° | 109.6° |
N10 | C9 | C4 | 106.5° | 106.1° |
C9 | N10 | C2 | 106.7° | 107.3° |
C9 | C4 | C5 | 118.7° | 118.8° |
C9 | C4 | N3 | 106.7° | 106.8° |
N10 | C2 | N3 | 109.7° | 110.1° |
N10 | C2 | C1 | 128.8° | 124.9° |
C5 | C4 | N3 | 134.5° | 134.4° |
C4 | C5 | H1 | 119.6° | 119.8° |
C4 | N3 | C2 | 110.4° | 109.7° |
N3 | C2 | C1 | 121.5° | 125.0° |
C2 | C1 | H10 | 109.5° | 109.4° |
C2 | C1 | H11 | 109.5° | 109.5° |
C2 | C1 | H12 | 109.5° | 109.5° |
H4 | C12 | H5 | 109.5° | 109.5° |
H4 | C12 | H6 | 109.5° | 109.5° |
H5 | C12 | H6 | 109.5° | 109.5° |
H7 | C13 | H8 | 109.4° | 109.4° |
H7 | C13 | H9 | 109.5° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.5° |
H10 | C1 | H11 | 109.4° | 109.5° |
H10 | C1 | H12 | 109.5° | 109.5° |
H11 | C1 | H12 | 109.5° | 109.5° |
H17 | C22 | H18 | 109.5° | 109.5° |
H19 | C24 | H20 | 109.5° | 109.5° |
H19 | C24 | H21 | 109.5° | 109.5° |
H20 | C24 | H21 | 109.4° | 109.4° |
H22 | C25 | H23 | 109.4° | 109.4° |
H22 | C25 | H24 | 109.5° | 109.5° |
H23 | C25 | H24 | 109.5° | 109.5° |
H25 | C29 | H26 | 109.4° | 109.5° |
H25 | C29 | H27 | 109.4° | 109.5° |
H26 | C29 | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O28 | S26 | O27 | C29 | 122.4° | 125.0° |
O28 | S26 | O27 | C23 | 123.5° | 125.0° |
O28 | S26 | C29 | C23 | 115.6° | 114.5° |
O28 | S26 | C23 | C22 | 59.8° | 65.5° |
O28 | S26 | C23 | C25 | 57.4° | 174.5° |
O28 | S26 | C23 | C24 | 179.0° | 54.5° |
O28 | S26 | C29 | H25 | 180.0° | 174.5° |
O28 | S26 | C29 | H26 | 60.0° | 65.4° |
O28 | S26 | C29 | H27 | 60.0° | 54.5° |
O27 | S26 | C29 | C23 | 115.7° | 114.5° |
O27 | S26 | C23 | C22 | 69.9° | 65.5° |
O27 | S26 | C23 | C25 | 172.9° | 54.5° |
O27 | S26 | C23 | C24 | 51.3° | 174.5° |
O27 | S26 | C29 | H25 | 51.3° | 54.5° |
O27 | S26 | C29 | H26 | 68.7° | 65.6° |
O27 | S26 | C29 | H27 | 171.3° | 174.5° |
C29 | S26 | C23 | C22 | 175.7° | 180.0° |
C29 | S26 | C23 | C25 | 58.5° | 60.0° |
C29 | S26 | C23 | C24 | 63.1° | 60.0° |
S26 | C29 | H25 | H26 | 120.0° | 120.0° |
S26 | C29 | H25 | H27 | 120.0° | 120.0° |
S26 | C29 | H26 | H27 | 120.0° | 120.0° |
S26 | C23 | C22 | N21 | 48.4° | 60.0° |
S26 | C23 | C22 | C25 | 120.0° | 120.0° |
S26 | C23 | C22 | C24 | 122.2° | 120.0° |
S26 | C23 | C25 | C24 | 123.2° | 120.0° |
S26 | C23 | C22 | H17 | 72.1° | 59.9° |
S26 | C23 | C22 | H18 | 168.8° | 180.0° |
S26 | C23 | C24 | H19 | 180.0° | 180.0° |
S26 | C23 | C24 | H20 | 60.0° | 60.0° |
S26 | C23 | C24 | H21 | 60.0° | 60.0° |
S26 | C23 | C25 | H22 | 180.0° | 60.0° |
S26 | C23 | C25 | H23 | 60.0° | 60.0° |
S26 | C23 | C25 | H24 | 60.0° | 180.0° |
C23 | S26 | C29 | H25 | 64.4° | 60.0° |
C23 | S26 | C29 | H26 | 175.6° | 180.0° |
C23 | S26 | C29 | H27 | 55.6° | 60.0° |
N18 | C17 | C16 | H15 | 180.0° | 180.0° |
C17 | N18 | C19 | N21 | 178.4° | 180.0° |
C17 | N18 | C19 | N20 | 1.4° | 0.3° |
N18 | C17 | C16 | C15 | 1.1° | 0.1° |
N18 | C17 | C16 | H14 | 178.9° | 179.9° |
C19 | N18 | C17 | C16 | 1.4° | 0.0° |
N18 | C19 | N21 | N20 | 179.7° | 179.8° |
N18 | C19 | N21 | C22 | 178.1° | 0.1° |
N18 | C19 | N20 | C15 | 1.1° | 0.5° |
C19 | N18 | C17 | H15 | 178.6° | 180.0° |
N18 | C19 | N21 | H16 | 60.2° | 180.0° |
C17 | C16 | C15 | H14 | 180.0° | 179.9° |
C17 | C16 | C15 | N20 | 0.9° | 0.3° |
C17 | C16 | C15 | N14 | 178.8° | 180.0° |
C19 | N21 | C22 | H16 | 121.8° | 180.0° |
C19 | N21 | C22 | C23 | 160.9° | 180.0° |
N21 | C19 | N20 | C15 | 178.7° | 179.7° |
C19 | N21 | C22 | H17 | 78.7° | 60.0° |
C19 | N21 | C22 | H18 | 40.4° | 60.0° |
C22 | N21 | C19 | N20 | 2.2° | 179.7° |
N21 | C22 | C23 | H17 | 120.5° | 119.9° |
N21 | C22 | C23 | H18 | 120.5° | 120.0° |
N21 | C22 | C23 | C25 | 168.4° | 60.0° |
N21 | C22 | C23 | C24 | 73.8° | 180.0° |
N21 | C22 | H17 | H18 | 118.6° | 119.9° |
C19 | N20 | C15 | C16 | 0.9° | 0.5° |
C19 | N20 | C15 | N14 | 178.9° | 179.7° |
N20 | C19 | N21 | H16 | 119.6° | 0.2° |
C16 | C15 | N20 | N14 | 179.7° | 179.7° |
C16 | C15 | N14 | C7 | 149.5° | 174.4° |
C16 | C15 | N14 | H13 | 30.5° | 5.7° |
C15 | C16 | C17 | H15 | 178.8° | 180.0° |
C22 | C23 | C25 | C24 | 118.6° | 119.9° |
C23 | C22 | N21 | H16 | 39.1° | 0.0° |
C23 | C22 | H17 | H18 | 118.6° | 120.1° |
C22 | C23 | C24 | H19 | 59.7° | 60.0° |
C22 | C23 | C24 | H20 | 60.4° | 180.0° |
C22 | C23 | C24 | H21 | 179.7° | 60.0° |
C22 | C23 | C25 | H22 | 61.8° | 60.0° |
C22 | C23 | C25 | H23 | 178.2° | 180.0° |
C22 | C23 | C25 | H24 | 58.2° | 60.0° |
C25 | C23 | C22 | H17 | 47.9° | 180.0° |
C25 | C23 | C22 | H18 | 71.1° | 60.0° |
C25 | C23 | C24 | H19 | 56.9° | 60.0° |
C25 | C23 | C24 | H20 | 177.0° | 60.1° |
C25 | C23 | C24 | H21 | 63.0° | 180.0° |
C23 | C25 | H22 | H23 | 120.0° | 119.9° |
C23 | C25 | H22 | H24 | 120.0° | 120.0° |
C23 | C25 | H23 | H24 | 120.0° | 120.0° |
C24 | C23 | C22 | H17 | 165.7° | 60.1° |
C24 | C23 | C22 | H18 | 46.7° | 60.0° |
C23 | C24 | H19 | H20 | 120.0° | 120.0° |
C23 | C24 | H19 | H21 | 120.0° | 120.0° |
C23 | C24 | H20 | H21 | 120.0° | 120.0° |
C24 | C23 | C25 | H22 | 56.8° | 180.0° |
C24 | C23 | C25 | H23 | 63.2° | 60.1° |
C24 | C23 | C25 | H24 | 176.8° | 59.9° |
N20 | C15 | N14 | C7 | 30.2° | 5.4° |
N20 | C15 | N14 | H13 | 149.7° | 174.6° |
N20 | C15 | C16 | H14 | 179.1° | 179.8° |
C15 | N14 | C7 | H13 | 180.0° | 180.0° |
C15 | N14 | C7 | C8 | 23.2° | 174.4° |
C15 | N14 | C7 | N6 | 160.3° | 5.2° |
N14 | C15 | C16 | H14 | 1.1° | 0.1° |
N14 | C7 | C8 | N6 | 176.4° | 179.5° |
N14 | C7 | C8 | C9 | 178.6° | 180.0° |
N14 | C7 | N6 | C5 | 177.3° | 179.9° |
N14 | C7 | C8 | H3 | 1.4° | 0.5° |
C7 | C8 | C9 | H3 | 180.0° | 179.6° |
C8 | C7 | N6 | C5 | 0.7° | 0.4° |
C7 | C8 | C9 | N10 | 178.6° | 179.9° |
C7 | C8 | C9 | C4 | 1.6° | 0.1° |
C8 | C7 | N14 | H13 | 156.8° | 5.6° |
N6 | C7 | C8 | C9 | 2.2° | 0.4° |
C7 | N6 | C5 | C4 | 1.4° | 0.0° |
C7 | N6 | C5 | H1 | 178.6° | 180.0° |
N6 | C7 | C8 | H3 | 177.8° | 180.0° |
N6 | C7 | N14 | H13 | 19.7° | 174.9° |
C8 | C9 | N10 | C11 | 0.6° | 0.0° |
C8 | C9 | N10 | C4 | 179.8° | 180.0° |
C8 | C9 | N10 | C2 | 179.8° | 179.7° |
C8 | C9 | C4 | C5 | 0.4° | 0.2° |
C8 | C9 | C4 | N3 | 180.0° | 180.0° |
N6 | C5 | C4 | C9 | 2.0° | 0.3° |
N6 | C5 | C4 | H1 | 180.0° | 179.9° |
N6 | C5 | C4 | N3 | 178.7° | 180.0° |
C12 | C11 | C13 | N10 | 134.5° | 120.0° |
C12 | C11 | C13 | H2 | 112.4° | 120.0° |
C12 | C11 | N10 | H2 | 113.0° | 120.1° |
C12 | C11 | N10 | C9 | 111.3° | 63.8° |
C12 | C11 | N10 | C2 | 67.7° | 115.9° |
C11 | C12 | H4 | H5 | 120.0° | 120.0° |
C11 | C12 | H4 | H6 | 120.0° | 120.0° |
C11 | C12 | H5 | H6 | 120.0° | 120.0° |
C12 | C11 | C13 | H7 | 180.0° | 180.0° |
C12 | C11 | C13 | H8 | 60.0° | 60.0° |
C12 | C11 | C13 | H9 | 60.0° | 60.0° |
C13 | C11 | N10 | H2 | 112.8° | 120.0° |
C13 | C11 | N10 | C9 | 114.5° | 56.2° |
C13 | C11 | N10 | C2 | 66.5° | 124.2° |
C13 | C11 | C12 | H4 | 180.0° | 65.0° |
C13 | C11 | C12 | H5 | 60.0° | 175.0° |
C13 | C11 | C12 | H6 | 60.0° | 55.0° |
C11 | C13 | H7 | H8 | 120.0° | 120.0° |
C11 | C13 | H7 | H9 | 120.0° | 120.0° |
C11 | C13 | H8 | H9 | 120.0° | 120.0° |
C11 | N10 | C9 | C2 | 179.2° | 179.7° |
C11 | N10 | C9 | C4 | 179.3° | 180.0° |
C11 | N10 | C2 | N3 | 179.4° | 179.8° |
C11 | N10 | C2 | C1 | 0.2° | 0.3° |
N10 | C11 | C12 | H4 | 45.7° | 175.0° |
N10 | C11 | C12 | H5 | 74.3° | 55.0° |
N10 | C11 | C12 | H6 | 165.7° | 65.0° |
N10 | C11 | C13 | H7 | 45.5° | 60.0° |
N10 | C11 | C13 | H8 | 165.5° | 180.0° |
N10 | C11 | C13 | H9 | 74.5° | 60.0° |
N10 | C9 | C4 | C5 | 179.4° | 179.8° |
N10 | C9 | C4 | N3 | 0.1° | 0.0° |
C9 | N10 | C2 | N3 | 0.2° | 0.5° |
C9 | N10 | C2 | C1 | 179.3° | 180.0° |
C9 | N10 | C11 | H2 | 1.7° | 176.2° |
N10 | C9 | C8 | H3 | 1.4° | 0.3° |
C4 | C9 | N10 | C2 | 0.1° | 0.3° |
C9 | C4 | C5 | N3 | 179.4° | 179.8° |
C9 | C4 | N3 | C2 | 0.3° | 0.3° |
C9 | C4 | C5 | H1 | 178.0° | 179.7° |
C4 | C9 | C8 | H3 | 178.4° | 179.7° |
N10 | C2 | N3 | C4 | 0.3° | 0.5° |
N10 | C2 | N3 | C1 | 179.6° | 179.5° |
C2 | N10 | C11 | H2 | 179.3° | 4.2° |
N10 | C2 | C1 | H10 | 179.5° | 95.3° |
N10 | C2 | C1 | H11 | 60.5° | 24.7° |
N10 | C2 | C1 | H12 | 59.5° | 144.7° |
C5 | C4 | N3 | C2 | 179.2° | 179.9° |
C4 | N3 | C2 | C1 | 179.3° | 180.0° |
N3 | C4 | C5 | H1 | 1.4° | 0.1° |
N3 | C2 | C1 | H10 | 0.0° | 85.2° |
N3 | C2 | C1 | H11 | 120.0° | 154.8° |
N3 | C2 | C1 | H12 | 120.0° | 34.7° |
C2 | C1 | H10 | H11 | 120.0° | 120.0° |
C2 | C1 | H10 | H12 | 120.0° | 119.9° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
H2 | C11 | C12 | H4 | 67.5° | 54.9° |
H2 | C11 | C12 | H5 | 172.5° | 65.1° |
H2 | C11 | C12 | H6 | 52.5° | 174.9° |
H2 | C11 | C13 | H7 | 67.5° | 60.0° |
H2 | C11 | C13 | H8 | 52.4° | 60.0° |
H2 | C11 | C13 | H9 | 172.4° | 180.0° |
H4 | C12 | H5 | H6 | 120.0° | 120.0° |
H7 | C13 | H8 | H9 | 120.0° | 120.0° |
H10 | C1 | H11 | H12 | 120.0° | 120.0° |
H14 | C16 | C17 | H15 | 1.2° | 0.1° |
H16 | N21 | C22 | H17 | 159.6° | 120.0° |
H16 | N21 | C22 | H18 | 81.4° | 120.0° |
H19 | C24 | H20 | H21 | 120.0° | 120.0° |
H22 | C25 | H23 | H24 | 120.0° | 120.0° |
H25 | C29 | H26 | H27 | 119.9° | 120.0° |