F76
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O22 | S20 | doub | 1.42Å | 1.43Å | |
O21 | S20 | doub | 1.42Å | 1.44Å | |
S20 | N23 | sing | 1.66Å | 1.62Å | |
S20 | C19 | sing | 1.76Å | 1.77Å | |
C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
C16 | N15 | sing | 1.40Å | 1.44Å | |
N15 | C13 | sing | 1.35Å | 1.44Å | |
O14 | C13 | doub | 1.21Å | 1.22Å | |
C27 | C28 | sing | 1.53Å | 1.50Å | |
C27 | C26 | sing | 1.51Å | 1.52Å | |
O10 | C09 | doub | 1.21Å | 1.22Å | |
C13 | C12 | sing | 1.51Å | 1.50Å | |
C29 | C28 | sing | 1.53Å | 1.49Å | |
C29 | C30 | sing | 1.53Å | 1.49Å | |
C31 | C30 | sing | 1.53Å | 1.49Å | |
C31 | C32 | sing | 1.51Å | 1.51Å | |
C26 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
C26 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
C09 | C08 | sing | 1.48Å | 1.49Å | |
C09 | O11 | sing | 1.35Å | 1.38Å | |
C32 | N01 | sing | 1.32Å | 1.40Å | Aromatic |
C08 | C07 | doub | 1.41Å | 1.41Å | Aromatic |
C12 | O11 | sing | 1.45Å | 1.39Å | |
N01 | C02 | doub | 1.33Å | 1.41Å | Aromatic |
C07 | C02 | sing | 1.42Å | 1.37Å | Aromatic |
C07 | C06 | sing | 1.40Å | 1.43Å | Aromatic |
C02 | C03 | sing | 1.41Å | 1.43Å | Aromatic |
C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
C03 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C06 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
N15 | H7 | sing | 0.97Å | 1.00Å | |
C17 | H8 | sing | 1.08Å | 1.08Å | |
C18 | H9 | sing | 1.08Å | 1.08Å | |
N23 | H10 | sing | 0.97Å | 1.00Å | |
N23 | H11 | sing | 0.97Å | 1.00Å | |
C24 | H12 | sing | 1.08Å | 1.08Å | |
C25 | H13 | sing | 1.08Å | 1.08Å | |
C27 | H14 | sing | 1.09Å | 1.10Å | |
C27 | H15 | sing | 1.09Å | 1.10Å | |
C28 | H16 | sing | 1.09Å | 1.10Å | |
C28 | H17 | sing | 1.09Å | 1.10Å | |
C29 | H18 | sing | 1.09Å | 1.10Å | |
C29 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
C31 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O22 | S20 | O21 | 105.7° | 123.2° |
O22 | S20 | N23 | 109.1° | 106.4° |
O22 | S20 | C19 | 109.6° | 106.4° |
O21 | S20 | N23 | 112.0° | 106.4° |
O21 | S20 | C19 | 111.5° | 106.4° |
N23 | S20 | C19 | 108.7° | 107.2° |
S20 | N23 | H10 | 109.5° | 120.0° |
S20 | N23 | H11 | 109.4° | 120.0° |
S20 | C19 | C24 | 120.7° | 119.9° |
S20 | C19 | C18 | 119.2° | 119.9° |
C24 | C19 | C18 | 120.2° | 120.2° |
C19 | C24 | C25 | 119.0° | 120.1° |
C19 | C24 | H12 | 120.5° | 119.9° |
C19 | C18 | C17 | 120.6° | 120.0° |
C19 | C18 | H9 | 119.7° | 120.0° |
C24 | C25 | C16 | 120.7° | 119.9° |
C25 | C24 | H12 | 120.5° | 120.0° |
C24 | C25 | H13 | 119.7° | 120.1° |
C18 | C17 | C16 | 120.0° | 120.0° |
C18 | C17 | H8 | 120.0° | 120.0° |
C17 | C18 | H9 | 119.7° | 120.0° |
C25 | C16 | C17 | 119.4° | 119.9° |
C25 | C16 | N15 | 123.3° | 120.1° |
C16 | C25 | H13 | 119.6° | 120.0° |
C17 | C16 | N15 | 117.3° | 120.1° |
C16 | C17 | H8 | 120.0° | 120.0° |
C16 | N15 | C13 | 124.1° | 120.0° |
C16 | N15 | H7 | 118.0° | 120.0° |
N15 | C13 | O14 | 122.4° | 120.0° |
N15 | C13 | C12 | 119.5° | 120.0° |
C13 | N15 | H7 | 118.0° | 120.0° |
O14 | C13 | C12 | 118.1° | 120.0° |
C28 | C27 | C26 | 115.8° | 111.4° |
C27 | C28 | C29 | 115.6° | 108.4° |
C28 | C27 | H14 | 107.9° | 109.1° |
C28 | C27 | H15 | 107.9° | 109.0° |
C27 | C28 | H16 | 108.0° | 109.6° |
C27 | C28 | H17 | 107.9° | 109.7° |
C27 | C26 | C32 | 121.3° | 123.6° |
C27 | C26 | C08 | 119.9° | 116.8° |
C26 | C27 | H14 | 107.9° | 109.1° |
C26 | C27 | H15 | 107.9° | 109.1° |
O10 | C09 | C08 | 117.7° | 119.9° |
O10 | C09 | O11 | 119.2° | 120.0° |
C13 | C12 | O11 | 115.8° | 109.4° |
C13 | C12 | H5 | 107.9° | 109.5° |
C13 | C12 | H6 | 107.9° | 109.5° |
C28 | C29 | C30 | 115.0° | 109.8° |
C29 | C28 | H16 | 107.9° | 109.7° |
C29 | C28 | H17 | 107.9° | 109.7° |
C28 | C29 | H18 | 108.1° | 109.4° |
C28 | C29 | H19 | 108.1° | 109.4° |
C29 | C30 | C31 | 116.5° | 108.0° |
C30 | C29 | H18 | 108.1° | 109.4° |
C30 | C29 | H19 | 108.1° | 109.4° |
C29 | C30 | H20 | 107.7° | 109.8° |
C29 | C30 | H21 | 107.7° | 109.8° |
C30 | C31 | C32 | 115.5° | 111.0° |
C31 | C30 | H20 | 107.7° | 109.7° |
C31 | C30 | H21 | 107.7° | 109.7° |
C30 | C31 | H22 | 107.9° | 109.2° |
C30 | C31 | H23 | 107.9° | 109.1° |
C31 | C32 | C26 | 123.2° | 122.3° |
C31 | C32 | N01 | 117.1° | 116.6° |
C32 | C31 | H22 | 108.0° | 109.1° |
C32 | C31 | H23 | 108.0° | 109.2° |
C32 | C26 | C08 | 118.9° | 119.6° |
C26 | C32 | N01 | 119.7° | 121.0° |
C26 | C08 | C09 | 121.3° | 120.8° |
C26 | C08 | C07 | 121.2° | 118.3° |
C08 | C09 | O11 | 123.1° | 120.0° |
C09 | C08 | C07 | 117.6° | 120.8° |
C09 | O11 | C12 | 114.9° | 117.0° |
C32 | N01 | C02 | 120.7° | 122.8° |
C08 | C07 | C02 | 119.4° | 118.6° |
C08 | C07 | C06 | 119.9° | 121.7° |
O11 | C12 | H5 | 107.9° | 109.4° |
O11 | C12 | H6 | 107.9° | 109.5° |
N01 | C02 | C07 | 120.1° | 119.7° |
N01 | C02 | C03 | 119.8° | 121.3° |
C02 | C07 | C06 | 120.6° | 119.8° |
C07 | C02 | C03 | 120.2° | 119.0° |
C07 | C06 | C05 | 119.0° | 119.6° |
C07 | C06 | H4 | 120.5° | 120.2° |
C02 | C03 | C04 | 119.3° | 119.8° |
C02 | C03 | H1 | 120.4° | 120.1° |
C06 | C05 | C04 | 120.5° | 120.8° |
C06 | C05 | H3 | 119.7° | 119.5° |
C05 | C06 | H4 | 120.5° | 120.2° |
C03 | C04 | C05 | 120.4° | 121.1° |
C04 | C03 | H1 | 120.3° | 120.1° |
C03 | C04 | H2 | 119.8° | 119.5° |
C05 | C04 | H2 | 119.8° | 119.4° |
C04 | C05 | H3 | 119.7° | 119.6° |
H5 | C12 | H6 | 109.5° | 109.5° |
H10 | N23 | H11 | 109.5° | 120.1° |
H14 | C27 | H15 | 109.5° | 109.0° |
H16 | C28 | H17 | 109.5° | 109.7° |
H18 | C29 | H19 | 109.4° | 109.4° |
H20 | C30 | H21 | 109.5° | 109.8° |
H22 | C31 | H23 | 109.5° | 109.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O22 | S20 | O21 | N23 | 118.8° | 122.9° |
O22 | S20 | O21 | C19 | 119.1° | 123.0° |
O22 | S20 | N23 | C19 | 119.6° | 113.5° |
O22 | S20 | C19 | C24 | 37.2° | 23.5° |
O22 | S20 | C19 | C18 | 143.8° | 156.7° |
O22 | S20 | N23 | H10 | 180.0° | 96.5° |
O22 | S20 | N23 | H11 | 60.0° | 83.6° |
O21 | S20 | N23 | C19 | 123.7° | 113.6° |
O21 | S20 | C19 | C24 | 153.9° | 156.5° |
O21 | S20 | C19 | C18 | 27.0° | 23.8° |
O21 | S20 | N23 | H10 | 63.3° | 36.4° |
O21 | S20 | N23 | H11 | 176.7° | 143.5° |
N23 | S20 | C19 | C24 | 82.1° | 90.0° |
N23 | S20 | C19 | C18 | 97.0° | 89.8° |
S20 | N23 | H10 | H11 | 120.0° | 179.9° |
S20 | C19 | C24 | C18 | 179.1° | 179.7° |
S20 | C19 | C24 | C25 | 179.4° | 180.0° |
S20 | C19 | C18 | C17 | 179.2° | 179.7° |
S20 | C19 | C18 | H9 | 0.7° | 0.2° |
C19 | S20 | N23 | H10 | 60.4° | 150.0° |
C19 | S20 | N23 | H11 | 59.6° | 30.0° |
S20 | C19 | C24 | H12 | 0.6° | 0.3° |
C19 | C24 | C25 | H12 | 180.0° | 179.7° |
C24 | C19 | C18 | C17 | 0.2° | 0.0° |
C19 | C24 | C25 | C16 | 0.6° | 0.6° |
C24 | C19 | C18 | H9 | 179.8° | 180.0° |
C19 | C24 | C25 | H13 | 179.4° | 180.0° |
C18 | C19 | C24 | C25 | 0.3° | 0.3° |
C19 | C18 | C17 | H9 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 0.3° | 0.1° |
C19 | C18 | C17 | H8 | 179.7° | 180.0° |
C18 | C19 | C24 | H12 | 179.7° | 180.0° |
C24 | C25 | C16 | H13 | 180.0° | 179.4° |
C24 | C25 | C16 | C17 | 0.7° | 0.6° |
C24 | C25 | C16 | N15 | 179.9° | 179.7° |
C18 | C17 | C16 | C25 | 0.6° | 0.3° |
C18 | C17 | C16 | H8 | 180.0° | 180.0° |
C18 | C17 | C16 | N15 | 179.8° | 180.0° |
C25 | C16 | C17 | N15 | 179.2° | 179.7° |
C25 | C16 | N15 | C13 | 16.2° | 145.2° |
C25 | C16 | N15 | H7 | 163.8° | 34.9° |
C25 | C16 | C17 | H8 | 179.4° | 179.7° |
C16 | C25 | C24 | H12 | 179.4° | 179.7° |
C17 | C16 | N15 | C13 | 164.7° | 35.0° |
C17 | C16 | N15 | H7 | 15.4° | 144.9° |
C16 | C17 | C18 | H9 | 179.7° | 180.0° |
C17 | C16 | C25 | H13 | 179.2° | 180.0° |
C16 | N15 | C13 | H7 | 180.0° | 179.9° |
C16 | N15 | C13 | O14 | 1.2° | 4.6° |
C16 | N15 | C13 | C12 | 179.8° | 175.4° |
N15 | C16 | C17 | H8 | 0.2° | 0.0° |
N15 | C16 | C25 | H13 | 0.1° | 0.3° |
N15 | C13 | O14 | C12 | 179.0° | 180.0° |
N15 | C13 | C12 | O11 | 176.0° | 180.0° |
N15 | C13 | C12 | H5 | 63.1° | 60.0° |
N15 | C13 | C12 | H6 | 55.1° | 60.0° |
O14 | C13 | C12 | O11 | 3.0° | 0.0° |
O14 | C13 | C12 | H5 | 117.9° | 120.0° |
O14 | C13 | C12 | H6 | 124.0° | 120.0° |
O14 | C13 | N15 | H7 | 178.8° | 175.3° |
C28 | C27 | C26 | H14 | 120.9° | 120.5° |
C28 | C27 | C26 | H15 | 120.9° | 120.5° |
C27 | C28 | C29 | H16 | 120.9° | 119.7° |
C27 | C28 | C29 | H17 | 120.9° | 119.8° |
C27 | C28 | C29 | C30 | 64.5° | 60.9° |
C28 | C27 | C26 | C32 | 60.0° | 29.8° |
C28 | C27 | C26 | C08 | 120.9° | 151.5° |
C28 | C27 | H14 | H15 | 117.1° | 119.0° |
C27 | C28 | H16 | H17 | 117.2° | 120.5° |
C27 | C28 | C29 | H18 | 56.3° | 179.0° |
C27 | C28 | C29 | H19 | 174.7° | 59.1° |
C26 | C27 | C28 | C29 | 77.3° | 91.5° |
C27 | C26 | C32 | C31 | 1.1° | 3.1° |
C27 | C26 | C32 | C08 | 179.1° | 178.7° |
C27 | C26 | C08 | C09 | 0.7° | 1.9° |
C27 | C26 | C32 | N01 | 179.0° | 177.4° |
C27 | C26 | C08 | C07 | 179.3° | 178.1° |
C26 | C27 | H14 | H15 | 117.1° | 119.1° |
C26 | C27 | C28 | H16 | 161.8° | 28.2° |
C26 | C27 | C28 | H17 | 43.6° | 148.7° |
O10 | C09 | C08 | C26 | 86.6° | 90.0° |
O10 | C09 | C08 | O11 | 177.8° | 180.0° |
O10 | C09 | C08 | C07 | 92.0° | 90.0° |
O10 | C09 | O11 | C12 | 4.3° | 0.0° |
C13 | C12 | O11 | C09 | 70.4° | 180.0° |
C13 | C12 | O11 | H5 | 120.9° | 120.0° |
C13 | C12 | O11 | H6 | 120.9° | 120.0° |
C13 | C12 | H5 | H6 | 117.1° | 120.1° |
C12 | C13 | N15 | H7 | 0.3° | 4.7° |
C28 | C29 | C30 | H18 | 120.8° | 120.1° |
C28 | C29 | C30 | H19 | 120.9° | 120.1° |
C28 | C29 | C30 | C31 | 64.9° | 33.1° |
C29 | C28 | C27 | H14 | 161.8° | 148.0° |
C29 | C28 | C27 | H15 | 43.6° | 29.0° |
C29 | C28 | H16 | H17 | 117.2° | 120.6° |
C28 | C29 | H18 | H19 | 117.5° | 119.8° |
C28 | C29 | C30 | H20 | 174.1° | 152.7° |
C28 | C29 | C30 | H21 | 56.1° | 86.5° |
C29 | C30 | C31 | H20 | 121.0° | 119.6° |
C29 | C30 | C31 | H21 | 121.0° | 119.6° |
C29 | C30 | C31 | C32 | 76.2° | 93.2° |
C30 | C29 | C28 | H16 | 174.6° | 58.7° |
C30 | C29 | C28 | H17 | 56.4° | 179.3° |
C30 | C29 | H18 | H19 | 117.4° | 119.8° |
C29 | C30 | H20 | H21 | 116.9° | 120.8° |
C29 | C30 | C31 | H22 | 44.7° | 27.2° |
C29 | C30 | C31 | H23 | 163.0° | 146.4° |
C30 | C31 | C32 | H22 | 120.9° | 120.4° |
C30 | C31 | C32 | H23 | 120.9° | 120.4° |
C30 | C31 | C32 | C26 | 57.7° | 50.7° |
C30 | C31 | C32 | N01 | 122.1° | 129.8° |
C31 | C30 | C29 | H18 | 55.9° | 86.9° |
C31 | C30 | C29 | H19 | 174.2° | 153.2° |
C31 | C30 | H20 | H21 | 116.8° | 120.7° |
C30 | C31 | H22 | H23 | 117.3° | 119.2° |
C31 | C32 | C26 | N01 | 179.8° | 179.5° |
C31 | C32 | C26 | C08 | 179.8° | 178.2° |
C31 | C32 | N01 | C02 | 179.4° | 178.4° |
C32 | C31 | C30 | H20 | 162.8° | 147.2° |
C32 | C31 | C30 | H21 | 44.9° | 26.5° |
C32 | C31 | H22 | H23 | 117.3° | 119.3° |
C32 | C26 | C08 | C09 | 178.4° | 179.3° |
C32 | C26 | C08 | C07 | 0.2° | 0.6° |
C26 | C32 | N01 | C02 | 0.5° | 1.1° |
C32 | C26 | C27 | H14 | 179.1° | 150.4° |
C32 | C26 | C27 | H15 | 60.9° | 90.6° |
C26 | C32 | C31 | H22 | 63.1° | 69.6° |
C26 | C32 | C31 | H23 | 178.6° | 171.1° |
C26 | C08 | C09 | C07 | 178.7° | 179.9° |
C26 | C08 | C09 | O11 | 91.1° | 90.0° |
C08 | C26 | C32 | N01 | 0.1° | 1.3° |
C26 | C08 | C07 | C02 | 0.1° | 0.2° |
C26 | C08 | C07 | C06 | 179.5° | 179.9° |
C08 | C26 | C27 | H14 | 0.0° | 30.9° |
C08 | C26 | C27 | H15 | 118.2° | 88.1° |
C08 | C09 | O11 | C12 | 178.0° | 180.0° |
C09 | C08 | C07 | C02 | 178.6° | 179.9° |
C09 | C08 | C07 | C06 | 0.8° | 0.1° |
O11 | C09 | C08 | C07 | 90.2° | 90.0° |
C09 | O11 | C12 | H5 | 168.7° | 60.0° |
C09 | O11 | C12 | H6 | 50.5° | 60.0° |
C32 | N01 | C02 | C07 | 0.6° | 0.2° |
C32 | N01 | C02 | C03 | 180.0° | 179.7° |
N01 | C32 | C31 | H22 | 117.0° | 109.9° |
N01 | C32 | C31 | H23 | 1.3° | 9.4° |
C08 | C07 | C02 | N01 | 0.4° | 0.4° |
C08 | C07 | C02 | C06 | 179.4° | 180.0° |
C08 | C07 | C02 | C03 | 179.7° | 179.7° |
C08 | C07 | C06 | C05 | 180.0° | 179.7° |
C08 | C07 | C06 | H4 | 0.0° | 0.3° |
O11 | C12 | H5 | H6 | 117.1° | 120.0° |
N01 | C02 | C07 | C03 | 179.3° | 179.9° |
N01 | C02 | C07 | C06 | 179.0° | 179.6° |
N01 | C02 | C03 | C04 | 179.6° | 179.8° |
N01 | C02 | C03 | H1 | 0.5° | 0.3° |
C02 | C07 | C06 | C05 | 0.6° | 0.3° |
C07 | C02 | C03 | C04 | 0.2° | 0.1° |
C07 | C02 | C03 | H1 | 179.8° | 179.8° |
C02 | C07 | C06 | H4 | 179.4° | 179.8° |
C06 | C07 | C02 | C03 | 0.3° | 0.3° |
C07 | C06 | C05 | H4 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.4° | 0.2° |
C07 | C06 | C05 | H3 | 179.6° | 180.0° |
C02 | C03 | C04 | H1 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C02 | C03 | C04 | H2 | 179.6° | 180.0° |
C06 | C05 | C04 | C03 | 0.1° | 0.0° |
C06 | C05 | C04 | H3 | 180.0° | 179.9° |
C06 | C05 | C04 | H2 | 179.9° | 180.0° |
C03 | C04 | C05 | H2 | 180.0° | 180.0° |
C03 | C04 | C05 | H3 | 179.9° | 179.9° |
C05 | C04 | C03 | H1 | 179.6° | 179.9° |
C04 | C05 | C06 | H4 | 179.6° | 179.9° |
H1 | C03 | C04 | H2 | 0.4° | 0.1° |
H2 | C04 | C05 | H3 | 0.2° | 0.1° |
H3 | C05 | C06 | H4 | 0.4° | 0.0° |
H8 | C17 | C18 | H9 | 0.3° | 0.1° |
H12 | C24 | C25 | H13 | 0.6° | 0.3° |
H14 | C27 | C28 | H16 | 40.9° | 92.3° |
H14 | C27 | C28 | H17 | 77.3° | 28.1° |
H15 | C27 | C28 | H16 | 77.3° | 148.7° |
H15 | C27 | C28 | H17 | 164.5° | 90.8° |
H16 | C28 | C29 | H18 | 64.6° | 61.3° |
H16 | C28 | C29 | H19 | 53.8° | 178.8° |
H17 | C28 | C29 | H18 | 177.2° | 59.2° |
H17 | C28 | C29 | H19 | 64.4° | 60.6° |
H18 | C29 | C30 | H20 | 65.1° | 32.7° |
H18 | C29 | C30 | H21 | 176.9° | 153.5° |
H19 | C29 | C30 | H20 | 53.2° | 87.2° |
H19 | C29 | C30 | H21 | 64.8° | 33.6° |
H20 | C30 | C31 | H22 | 76.3° | 92.5° |
H20 | C30 | C31 | H23 | 42.0° | 26.8° |
H21 | C30 | C31 | H22 | 165.7° | 146.8° |
H21 | C30 | C31 | H23 | 76.0° | 94.0° |