57F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C5 | sing | 1.51Å | 1.51Å | |
C5 | N6 | sing | 1.34Å | 1.33Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.49Å | Aromatic |
N6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
C23 | C22 | sing | 1.53Å | 1.51Å | |
O20 | S18 | doub | 1.42Å | 1.42Å | |
C24 | C25 | sing | 1.53Å | 1.51Å | |
C24 | N21 | sing | 1.47Å | 1.47Å | |
O9 | C8 | doub | 1.22Å | 1.22Å | |
O28 | C27 | doub | 1.21Å | 1.24Å | |
C4 | C27 | sing | 1.47Å | 1.50Å | |
C4 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
C27 | C29 | sing | 1.51Å | 1.50Å | |
C7 | C8 | sing | 1.47Å | 1.49Å | |
C7 | C3 | doub | 1.36Å | 1.49Å | Aromatic |
N21 | C22 | sing | 1.47Å | 1.46Å | |
N21 | S18 | sing | 1.66Å | 1.53Å | |
C8 | N10 | sing | 1.35Å | 1.34Å | |
C3 | C2 | sing | 1.51Å | 1.52Å | |
S18 | O19 | doub | 1.42Å | 1.44Å | |
S18 | C13 | sing | 1.76Å | 1.61Å | |
C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.51Å | |
N10 | C11 | sing | 1.40Å | 1.38Å | |
C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C6 | sing | 1.51Å | 1.51Å | |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | O17 | sing | 1.36Å | 1.36Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C6 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C15 | H10 | sing | 1.08Å | 1.08Å | |
C26 | H11 | sing | 1.09Å | 1.10Å | |
C26 | H12 | sing | 1.09Å | 1.10Å | |
C26 | H13 | sing | 1.09Å | 1.10Å | |
C29 | H14 | sing | 1.09Å | 1.10Å | |
C29 | H15 | sing | 1.09Å | 1.10Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H23 | sing | 1.09Å | 1.10Å | |
C22 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H25 | sing | 1.09Å | 1.10Å | |
C24 | H26 | sing | 1.09Å | 1.10Å | |
N6 | H27 | sing | 0.97Å | 1.00Å | |
N10 | H28 | sing | 0.97Å | 1.00Å | |
O17 | H29 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C5 | N6 | 123.4° | 125.8° |
C26 | C5 | C4 | 128.9° | 125.8° |
C5 | C26 | H11 | 109.5° | 109.5° |
C5 | C26 | H12 | 109.5° | 109.5° |
C5 | C26 | H13 | 109.5° | 109.5° |
N6 | C5 | C4 | 107.7° | 108.4° |
C5 | N6 | C7 | 111.3° | 109.3° |
C5 | N6 | H27 | 124.4° | 125.4° |
C5 | C4 | C27 | 121.5° | 126.5° |
C5 | C4 | C3 | 107.7° | 107.0° |
N6 | C7 | C8 | 122.8° | 125.8° |
N6 | C7 | C3 | 109.9° | 108.4° |
C7 | N6 | H27 | 124.4° | 125.3° |
C23 | C22 | N21 | 104.7° | 109.5° |
C22 | C23 | H17 | 109.5° | 109.4° |
C22 | C23 | H18 | 109.5° | 109.4° |
C22 | C23 | H19 | 109.4° | 109.4° |
C23 | C22 | H23 | 110.7° | 109.5° |
C23 | C22 | H24 | 110.7° | 109.5° |
O20 | S18 | N21 | 102.3° | 106.4° |
O20 | S18 | O19 | 112.9° | 123.1° |
O20 | S18 | C13 | 109.2° | 106.3° |
C25 | C24 | N21 | 114.2° | 109.4° |
C24 | C25 | H20 | 109.5° | 109.4° |
C24 | C25 | H21 | 109.5° | 109.5° |
C24 | C25 | H22 | 109.5° | 109.5° |
C25 | C24 | H25 | 108.3° | 109.5° |
C25 | C24 | H26 | 108.3° | 109.5° |
C24 | N21 | C22 | 120.2° | 120.0° |
C24 | N21 | S18 | 119.6° | 120.0° |
N21 | C24 | H25 | 108.3° | 109.5° |
N21 | C24 | H26 | 108.3° | 109.4° |
O9 | C8 | C7 | 114.2° | 120.0° |
O9 | C8 | N10 | 124.0° | 120.0° |
O28 | C27 | C4 | 119.8° | 120.0° |
O28 | C27 | C29 | 122.4° | 120.0° |
C27 | C4 | C3 | 130.8° | 126.5° |
C4 | C27 | C29 | 117.8° | 120.0° |
C4 | C3 | C7 | 103.4° | 107.0° |
C4 | C3 | C2 | 128.7° | 126.5° |
C27 | C29 | H14 | 109.5° | 109.5° |
C27 | C29 | H15 | 109.5° | 109.5° |
C27 | C29 | H16 | 109.5° | 109.5° |
C8 | C7 | C3 | 127.1° | 125.8° |
C7 | C8 | N10 | 121.7° | 120.0° |
C7 | C3 | C2 | 127.9° | 126.5° |
C22 | N21 | S18 | 119.8° | 120.0° |
N21 | C22 | H23 | 110.7° | 109.5° |
N21 | C22 | H24 | 110.6° | 109.4° |
N21 | S18 | O19 | 111.3° | 106.4° |
N21 | S18 | C13 | 111.1° | 107.2° |
C8 | N10 | C11 | 127.0° | 120.0° |
C8 | N10 | H28 | 116.5° | 120.0° |
C3 | C2 | C1 | 108.3° | 109.4° |
C3 | C2 | H4 | 109.8° | 109.5° |
C3 | C2 | H5 | 109.8° | 109.5° |
O19 | S18 | C13 | 109.9° | 106.4° |
S18 | C13 | C12 | 120.0° | 119.9° |
S18 | C13 | C14 | 121.2° | 120.0° |
C13 | C12 | C11 | 120.8° | 120.0° |
C12 | C13 | C14 | 118.8° | 120.1° |
C13 | C12 | H9 | 119.6° | 120.0° |
C12 | C11 | N10 | 126.7° | 120.1° |
C12 | C11 | C16 | 118.5° | 119.8° |
C11 | C12 | H9 | 119.6° | 120.0° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.5° | 109.4° |
C1 | C2 | H4 | 109.8° | 109.5° |
C1 | C2 | H5 | 109.8° | 109.5° |
N10 | C11 | C16 | 114.7° | 120.1° |
C11 | N10 | H28 | 116.5° | 120.1° |
C13 | C14 | C6 | 123.4° | 119.8° |
C13 | C14 | C15 | 120.1° | 120.2° |
C11 | C16 | C15 | 120.7° | 119.8° |
C11 | C16 | O17 | 119.7° | 120.1° |
C6 | C14 | C15 | 116.5° | 119.9° |
C14 | C6 | H6 | 109.5° | 109.5° |
C14 | C6 | H7 | 109.5° | 109.4° |
C14 | C6 | H8 | 109.5° | 109.5° |
C14 | C15 | C16 | 121.0° | 120.0° |
C14 | C15 | H10 | 119.5° | 120.0° |
C15 | C16 | O17 | 119.6° | 120.1° |
C16 | C15 | H10 | 119.5° | 120.0° |
C16 | O17 | H29 | 109.5° | 114.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H4 | C2 | H5 | 109.5° | 109.5° |
H6 | C6 | H7 | 109.5° | 109.4° |
H6 | C6 | H8 | 109.4° | 109.5° |
H7 | C6 | H8 | 109.5° | 109.5° |
H11 | C26 | H12 | 109.5° | 109.5° |
H11 | C26 | H13 | 109.5° | 109.4° |
H12 | C26 | H13 | 109.5° | 109.5° |
H14 | C29 | H15 | 109.5° | 109.4° |
H14 | C29 | H16 | 109.4° | 109.5° |
H15 | C29 | H16 | 109.5° | 109.4° |
H17 | C23 | H18 | 109.5° | 109.5° |
H17 | C23 | H19 | 109.5° | 109.5° |
H18 | C23 | H19 | 109.5° | 109.5° |
H20 | C25 | H21 | 109.5° | 109.5° |
H20 | C25 | H22 | 109.4° | 109.4° |
H21 | C25 | H22 | 109.5° | 109.5° |
H23 | C22 | H24 | 109.5° | 109.5° |
H25 | C24 | H26 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C5 | N6 | C4 | 178.8° | 179.7° |
C26 | C5 | N6 | C7 | 179.4° | 180.0° |
C26 | C5 | C4 | C27 | 0.0° | 0.3° |
C26 | C5 | C4 | C3 | 179.2° | 179.7° |
C5 | C26 | H11 | H12 | 120.0° | 120.0° |
C5 | C26 | H11 | H13 | 120.0° | 120.0° |
C5 | C26 | H12 | H13 | 120.0° | 120.0° |
C26 | C5 | N6 | H27 | 0.5° | 0.2° |
C5 | N6 | C7 | H27 | 180.0° | 179.8° |
N6 | C5 | C4 | C27 | 178.7° | 180.0° |
N6 | C5 | C4 | C3 | 0.5° | 0.0° |
C5 | N6 | C7 | C8 | 178.4° | 179.7° |
C5 | N6 | C7 | C3 | 2.3° | 0.4° |
N6 | C5 | C26 | H11 | 89.3° | 95.1° |
N6 | C5 | C26 | H12 | 150.7° | 144.9° |
N6 | C5 | C26 | H13 | 30.7° | 24.9° |
C4 | C5 | N6 | C7 | 1.8° | 0.2° |
C5 | C4 | C27 | O28 | 26.8° | 85.0° |
C5 | C4 | C27 | C3 | 179.1° | 180.0° |
C5 | C4 | C27 | C29 | 151.3° | 94.9° |
C5 | C4 | C3 | C7 | 0.7° | 0.2° |
C5 | C4 | C3 | C2 | 178.7° | 180.0° |
C4 | C5 | C26 | H11 | 89.2° | 84.6° |
C4 | C5 | C26 | H12 | 30.8° | 35.4° |
C4 | C5 | C26 | H13 | 150.8° | 155.4° |
C4 | C5 | N6 | H27 | 178.2° | 179.9° |
N6 | C7 | C8 | O9 | 25.6° | 179.9° |
N6 | C7 | C3 | C4 | 1.8° | 0.4° |
N6 | C7 | C8 | C3 | 175.4° | 179.9° |
N6 | C7 | C8 | N10 | 156.6° | 0.2° |
N6 | C7 | C3 | C2 | 179.8° | 179.9° |
C23 | C22 | N21 | C24 | 77.9° | 85.0° |
C23 | C22 | N21 | H23 | 119.3° | 120.0° |
C23 | C22 | N21 | H24 | 119.3° | 120.0° |
C23 | C22 | N21 | S18 | 94.5° | 95.0° |
C22 | C23 | H17 | H18 | 120.0° | 119.9° |
C22 | C23 | H17 | H19 | 120.0° | 119.9° |
C22 | C23 | H18 | H19 | 120.0° | 120.0° |
C23 | C22 | H23 | H24 | 122.2° | 120.0° |
O20 | S18 | N21 | C24 | 56.5° | 177.7° |
O20 | S18 | N21 | C22 | 115.9° | 2.2° |
O20 | S18 | N21 | O19 | 120.8° | 132.9° |
O20 | S18 | N21 | C13 | 116.4° | 113.5° |
O20 | S18 | O19 | C13 | 122.2° | 122.9° |
O20 | S18 | C13 | C12 | 7.5° | 134.0° |
O20 | S18 | C13 | C14 | 173.2° | 46.1° |
C25 | C24 | N21 | H25 | 120.7° | 120.0° |
C25 | C24 | N21 | H26 | 120.7° | 120.0° |
C25 | C24 | N21 | C22 | 41.9° | 84.6° |
C25 | C24 | N21 | S18 | 145.7° | 95.4° |
C24 | C25 | H20 | H21 | 120.0° | 120.0° |
C24 | C25 | H20 | H22 | 120.0° | 120.0° |
C24 | C25 | H21 | H22 | 120.0° | 120.1° |
C25 | C24 | H25 | H26 | 117.8° | 120.1° |
C24 | N21 | C22 | S18 | 172.4° | 180.0° |
C24 | N21 | S18 | O19 | 177.3° | 44.8° |
C24 | N21 | S18 | C13 | 59.9° | 68.8° |
N21 | C24 | C25 | H20 | 180.0° | 174.9° |
N21 | C24 | C25 | H21 | 60.0° | 54.9° |
N21 | C24 | C25 | H22 | 60.0° | 65.1° |
C24 | N21 | C22 | H23 | 41.4° | 35.0° |
C24 | N21 | C22 | H24 | 162.9° | 155.0° |
N21 | C24 | H25 | H26 | 117.8° | 120.0° |
O9 | C8 | C7 | N10 | 177.8° | 179.9° |
O9 | C8 | C7 | C3 | 149.9° | 0.0° |
O9 | C8 | N10 | C11 | 4.9° | 5.1° |
O9 | C8 | N10 | H28 | 175.1° | 174.8° |
O28 | C27 | C4 | C29 | 178.1° | 180.0° |
O28 | C27 | C4 | C3 | 154.1° | 95.0° |
O28 | C27 | C29 | H14 | 0.0° | 174.9° |
O28 | C27 | C29 | H15 | 120.0° | 55.0° |
O28 | C27 | C29 | H16 | 120.0° | 65.0° |
C27 | C4 | C3 | C7 | 179.9° | 179.7° |
C27 | C4 | C3 | C2 | 2.1° | 0.0° |
C4 | C27 | C29 | H14 | 178.0° | 5.0° |
C4 | C27 | C29 | H15 | 58.0° | 125.0° |
C4 | C27 | C29 | H16 | 62.0° | 115.0° |
C3 | C4 | C27 | C29 | 27.8° | 85.0° |
C4 | C3 | C7 | C8 | 177.8° | 179.7° |
C4 | C3 | C7 | C2 | 178.0° | 179.7° |
C4 | C3 | C2 | C1 | 77.7° | 90.0° |
C4 | C3 | C2 | H4 | 42.1° | 30.0° |
C4 | C3 | C2 | H5 | 162.5° | 150.0° |
C27 | C29 | H14 | H15 | 120.0° | 120.0° |
C27 | C29 | H14 | H16 | 120.0° | 120.1° |
C27 | C29 | H15 | H16 | 120.0° | 120.0° |
C8 | C7 | C3 | C2 | 4.3° | 0.0° |
C7 | C8 | N10 | C11 | 172.7° | 174.8° |
C8 | C7 | N6 | H27 | 1.6° | 0.1° |
C7 | C8 | N10 | H28 | 7.3° | 5.2° |
C3 | C7 | C8 | N10 | 27.9° | 180.0° |
C7 | C3 | C2 | C1 | 99.8° | 90.3° |
C7 | C3 | C2 | H4 | 140.4° | 149.7° |
C7 | C3 | C2 | H5 | 20.0° | 29.7° |
C3 | C7 | N6 | H27 | 177.7° | 179.8° |
C22 | N21 | S18 | O19 | 4.9° | 135.1° |
C22 | N21 | S18 | C13 | 127.7° | 111.2° |
N21 | C22 | C23 | H17 | 180.0° | 180.0° |
N21 | C22 | C23 | H18 | 60.0° | 60.0° |
N21 | C22 | C23 | H19 | 60.0° | 60.0° |
N21 | C22 | H23 | H24 | 122.2° | 120.0° |
C22 | N21 | C24 | H25 | 78.8° | 35.4° |
C22 | N21 | C24 | H26 | 162.7° | 155.4° |
N21 | S18 | O19 | C13 | 123.4° | 114.2° |
N21 | S18 | C13 | C12 | 104.6° | 112.5° |
N21 | S18 | C13 | C14 | 74.7° | 67.4° |
S18 | N21 | C22 | H23 | 146.2° | 145.0° |
S18 | N21 | C22 | H24 | 24.7° | 25.0° |
S18 | N21 | C24 | H25 | 93.6° | 144.6° |
S18 | N21 | C24 | H26 | 25.0° | 24.6° |
C8 | N10 | C11 | C12 | 5.6° | 33.7° |
C8 | N10 | C11 | H28 | 180.0° | 179.9° |
C8 | N10 | C11 | C16 | 172.8° | 146.5° |
C3 | C2 | C1 | H4 | 119.8° | 120.0° |
C3 | C2 | C1 | H5 | 119.8° | 120.0° |
C3 | C2 | C1 | H1 | 180.0° | 60.0° |
C3 | C2 | C1 | H2 | 60.0° | 60.0° |
C3 | C2 | C1 | H3 | 60.0° | 180.0° |
C3 | C2 | H4 | H5 | 120.6° | 120.0° |
O19 | S18 | C13 | C12 | 131.8° | 1.1° |
O19 | S18 | C13 | C14 | 48.8° | 179.0° |
S18 | C13 | C12 | C14 | 179.4° | 179.9° |
S18 | C13 | C12 | C11 | 179.7° | 180.0° |
S18 | C13 | C14 | C6 | 0.7° | 0.0° |
S18 | C13 | C14 | C15 | 179.9° | 179.9° |
S18 | C13 | C12 | H9 | 0.3° | 0.0° |
C13 | C12 | C11 | H9 | 180.0° | 180.0° |
C13 | C12 | C11 | N10 | 177.8° | 179.7° |
C13 | C12 | C11 | C16 | 0.5° | 0.1° |
C12 | C13 | C14 | C6 | 179.9° | 179.9° |
C12 | C13 | C14 | C15 | 0.6° | 0.1° |
C12 | C11 | N10 | C16 | 178.4° | 179.8° |
C11 | C12 | C13 | C14 | 1.0° | 0.1° |
C12 | C11 | C16 | C15 | 0.3° | 0.0° |
C12 | C11 | C16 | O17 | 179.6° | 180.0° |
C12 | C11 | N10 | H28 | 174.4° | 146.2° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 119.9° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | H4 | H5 | 120.6° | 120.0° |
N10 | C11 | C16 | C15 | 178.8° | 179.7° |
N10 | C11 | C16 | O17 | 1.9° | 0.2° |
N10 | C11 | C12 | H9 | 2.2° | 0.3° |
C13 | C14 | C6 | C15 | 179.4° | 180.0° |
C13 | C14 | C15 | C16 | 0.2° | 0.0° |
C13 | C14 | C6 | H6 | 89.6° | 93.5° |
C13 | C14 | C6 | H7 | 150.4° | 146.6° |
C13 | C14 | C6 | H8 | 30.3° | 26.6° |
C14 | C13 | C12 | H9 | 179.1° | 179.9° |
C13 | C14 | C15 | H10 | 179.8° | 179.9° |
C11 | C16 | C15 | C14 | 0.7° | 0.0° |
C11 | C16 | C15 | O17 | 179.3° | 180.0° |
C16 | C11 | C12 | H9 | 179.5° | 180.0° |
C11 | C16 | C15 | H10 | 179.3° | 179.9° |
C16 | C11 | N10 | H28 | 7.2° | 33.5° |
C11 | C16 | O17 | H29 | 180.0° | 90.1° |
C6 | C14 | C15 | C16 | 179.2° | 180.0° |
C14 | C6 | H6 | H7 | 120.0° | 119.9° |
C14 | C6 | H6 | H8 | 120.0° | 120.1° |
C14 | C6 | H7 | H8 | 120.0° | 120.1° |
C6 | C14 | C15 | H10 | 0.8° | 0.1° |
C14 | C15 | C16 | H10 | 180.0° | 179.9° |
C14 | C15 | C16 | O17 | 180.0° | 180.0° |
C15 | C14 | C6 | H6 | 89.8° | 86.6° |
C15 | C14 | C6 | H7 | 30.3° | 33.4° |
C15 | C14 | C6 | H8 | 150.3° | 153.4° |
C15 | C16 | O17 | H29 | 0.7° | 90.0° |
O17 | C16 | C15 | H10 | 0.0° | 0.0° |
H1 | C1 | H2 | H3 | 120.0° | 120.0° |
H1 | C1 | C2 | H4 | 60.2° | 60.0° |
H1 | C1 | C2 | H5 | 60.2° | 180.0° |
H2 | C1 | C2 | H4 | 179.7° | 180.0° |
H2 | C1 | C2 | H5 | 59.9° | 60.0° |
H3 | C1 | C2 | H4 | 59.8° | 60.0° |
H3 | C1 | C2 | H5 | 179.8° | 60.1° |
H6 | C6 | H7 | H8 | 120.0° | 120.0° |
H11 | C26 | H12 | H13 | 120.0° | 120.0° |
H14 | C29 | H15 | H16 | 120.0° | 120.0° |
H17 | C23 | H18 | H19 | 120.0° | 120.1° |
H17 | C23 | C22 | H23 | 60.8° | 60.0° |
H17 | C23 | C22 | H24 | 60.7° | 60.0° |
H18 | C23 | C22 | H23 | 59.3° | 60.0° |
H18 | C23 | C22 | H24 | 179.2° | 180.0° |
H19 | C23 | C22 | H23 | 179.2° | 180.0° |
H19 | C23 | C22 | H24 | 59.2° | 59.9° |
H20 | C25 | H21 | H22 | 119.9° | 120.0° |
H20 | C25 | C24 | H25 | 59.3° | 54.9° |
H20 | C25 | C24 | H26 | 59.3° | 65.1° |
H21 | C25 | C24 | H25 | 60.8° | 65.1° |
H21 | C25 | C24 | H26 | 179.3° | 174.9° |
H22 | C25 | C24 | H25 | 179.2° | 174.9° |
H22 | C25 | C24 | H26 | 60.7° | 54.8° |