JCG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O30 | N29 | sing | 1.42Å | 1.40Å | |
N29 | C27 | sing | 1.35Å | 1.44Å | |
C27 | O28 | doub | 1.21Å | 1.18Å | |
C27 | C02 | sing | 1.51Å | 1.52Å | |
C04 | N05 | sing | 1.46Å | 1.45Å | |
C04 | C03 | sing | 1.53Å | 1.53Å | |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C02 | C03 | sing | 1.53Å | 1.52Å | |
C02 | S31 | sing | 1.81Å | 1.81Å | |
N05 | C06 | sing | 1.36Å | 1.48Å | |
N05 | C10 | sing | 1.35Å | 1.48Å | |
C06 | C07 | doub | 1.35Å | 1.52Å | |
O33 | S31 | doub | 1.42Å | 1.47Å | |
O11 | C10 | doub | 1.22Å | 1.18Å | |
S31 | C32 | sing | 1.81Å | 1.81Å | |
S31 | O34 | doub | 1.42Å | 1.46Å | |
C10 | C09 | sing | 1.40Å | 1.52Å | |
C07 | C08 | sing | 1.41Å | 1.49Å | |
C09 | C08 | doub | 1.39Å | 1.49Å | |
C08 | C12 | sing | 1.48Å | 1.53Å | |
C26 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
C25 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | F14 | sing | 1.35Å | 1.36Å | |
C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
C16 | O17 | sing | 1.36Å | 1.40Å | |
C18 | O17 | sing | 1.43Å | 1.40Å | |
C18 | C19 | sing | 1.51Å | 1.53Å | |
C19 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C03 | H6 | sing | 1.09Å | 1.10Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C06 | H9 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.08Å | 1.08Å | |
C09 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.08Å | 1.08Å | |
C24 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
C26 | H20 | sing | 1.08Å | 1.08Å | |
C32 | H21 | sing | 1.09Å | 1.10Å | |
C32 | H22 | sing | 1.09Å | 1.10Å | |
C32 | H23 | sing | 1.09Å | 1.10Å | |
N29 | H24 | sing | 0.97Å | 1.00Å | |
O30 | H25 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O30 | N29 | C27 | 116.2° | 120.0° |
O30 | N29 | H24 | 121.9° | 120.1° |
N29 | O30 | H25 | 109.5° | 113.9° |
N29 | C27 | O28 | 117.7° | 120.0° |
N29 | C27 | C02 | 120.2° | 120.0° |
C27 | N29 | H24 | 121.9° | 120.0° |
O28 | C27 | C02 | 122.1° | 120.0° |
C27 | C02 | C01 | 111.0° | 109.5° |
C27 | C02 | C03 | 109.0° | 109.5° |
C27 | C02 | S31 | 110.8° | 109.5° |
N05 | C04 | C03 | 103.5° | 109.5° |
C04 | N05 | C06 | 119.4° | 119.4° |
C04 | N05 | C10 | 119.4° | 119.4° |
N05 | C04 | H7 | 111.0° | 109.5° |
N05 | C04 | H8 | 110.9° | 109.5° |
C04 | C03 | C02 | 113.8° | 109.5° |
C04 | C03 | H5 | 108.4° | 109.4° |
C04 | C03 | H6 | 108.4° | 109.5° |
C03 | C04 | H7 | 110.9° | 109.4° |
C03 | C04 | H8 | 111.0° | 109.5° |
C01 | C02 | C03 | 110.0° | 109.5° |
C01 | C02 | S31 | 108.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.4° |
C02 | C01 | H4 | 109.5° | 109.5° |
C03 | C02 | S31 | 107.4° | 109.5° |
C02 | C03 | H5 | 108.4° | 109.5° |
C02 | C03 | H6 | 108.4° | 109.5° |
C02 | S31 | O33 | 111.5° | 108.6° |
C02 | S31 | C32 | 109.3° | 101.9° |
C02 | S31 | O34 | 110.3° | 108.6° |
C06 | N05 | C10 | 121.3° | 121.2° |
N05 | C06 | C07 | 119.7° | 120.9° |
N05 | C06 | H9 | 120.2° | 119.5° |
N05 | C10 | O11 | 120.2° | 119.9° |
N05 | C10 | C09 | 119.3° | 120.2° |
C06 | C07 | C08 | 119.3° | 119.8° |
C07 | C06 | H9 | 120.1° | 119.5° |
C06 | C07 | H10 | 120.3° | 120.1° |
O33 | S31 | C32 | 111.7° | 108.5° |
O33 | S31 | O34 | 102.6° | 119.3° |
O11 | C10 | C09 | 120.4° | 119.9° |
C32 | S31 | O34 | 111.3° | 108.6° |
S31 | C32 | H21 | 109.5° | 109.5° |
S31 | C32 | H22 | 109.5° | 109.5° |
S31 | C32 | H23 | 109.5° | 109.5° |
C10 | C09 | C08 | 119.7° | 119.0° |
C10 | C09 | H11 | 120.2° | 120.5° |
C07 | C08 | C09 | 120.7° | 118.8° |
C07 | C08 | C12 | 118.0° | 120.6° |
C08 | C07 | H10 | 120.4° | 120.1° |
C09 | C08 | C12 | 121.3° | 120.6° |
C08 | C09 | H11 | 120.1° | 120.5° |
C08 | C12 | C26 | 119.8° | 120.1° |
C08 | C12 | C13 | 119.8° | 120.1° |
C12 | C26 | C25 | 119.5° | 120.0° |
C26 | C12 | C13 | 120.4° | 119.8° |
C12 | C26 | H20 | 120.2° | 120.0° |
C26 | C25 | C16 | 119.6° | 120.1° |
C26 | C25 | H19 | 120.2° | 120.0° |
C25 | C26 | H20 | 120.2° | 120.0° |
C12 | C13 | F14 | 121.3° | 120.0° |
C12 | C13 | C15 | 120.1° | 119.9° |
C25 | C16 | C15 | 120.7° | 120.2° |
C25 | C16 | O17 | 121.6° | 119.9° |
C16 | C25 | H19 | 120.2° | 119.9° |
F14 | C13 | C15 | 118.6° | 120.1° |
C13 | C15 | C16 | 119.7° | 120.1° |
C13 | C15 | H1 | 120.1° | 120.0° |
C15 | C16 | O17 | 117.8° | 119.9° |
C16 | C15 | H1 | 120.2° | 119.9° |
C16 | O17 | C18 | 117.2° | 117.0° |
O17 | C18 | C19 | 104.1° | 109.5° |
O17 | C18 | H12 | 110.8° | 109.5° |
O17 | C18 | H13 | 110.8° | 109.5° |
C18 | C19 | C24 | 120.8° | 120.0° |
C18 | C19 | C20 | 118.8° | 120.0° |
C19 | C18 | H12 | 110.8° | 109.5° |
C19 | C18 | H13 | 110.8° | 109.5° |
C24 | C19 | C20 | 120.3° | 120.0° |
C19 | C24 | C23 | 119.6° | 120.0° |
C19 | C24 | H18 | 120.2° | 120.0° |
C19 | C20 | C21 | 120.0° | 120.1° |
C19 | C20 | H14 | 120.0° | 120.0° |
C24 | C23 | C22 | 120.3° | 120.0° |
C24 | C23 | H17 | 119.9° | 120.0° |
C23 | C24 | H18 | 120.2° | 120.0° |
C20 | C21 | C22 | 119.8° | 119.9° |
C21 | C20 | H14 | 120.0° | 119.9° |
C20 | C21 | H15 | 120.1° | 120.0° |
C23 | C22 | C21 | 120.0° | 120.0° |
C23 | C22 | H16 | 120.0° | 120.0° |
C22 | C23 | H17 | 119.9° | 120.0° |
C22 | C21 | H15 | 120.1° | 120.0° |
C21 | C22 | H16 | 120.0° | 119.9° |
H2 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H4 | 109.5° | 109.5° |
H5 | C03 | H6 | 109.4° | 109.5° |
H7 | C04 | H8 | 109.4° | 109.5° |
H12 | C18 | H13 | 109.5° | 109.5° |
H21 | C32 | H22 | 109.5° | 109.4° |
H21 | C32 | H23 | 109.5° | 109.5° |
H22 | C32 | H23 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O30 | N29 | C27 | H24 | 180.0° | 180.0° |
O30 | N29 | C27 | O28 | 0.5° | 0.0° |
O30 | N29 | C27 | C02 | 179.9° | 180.0° |
N29 | C27 | O28 | C02 | 179.4° | 180.0° |
N29 | C27 | C02 | C01 | 0.9° | 75.0° |
N29 | C27 | C02 | C03 | 120.5° | 165.0° |
N29 | C27 | C02 | S31 | 121.5° | 45.0° |
C27 | N29 | O30 | H25 | 0.2° | 180.0° |
O28 | C27 | C02 | C01 | 179.7° | 104.9° |
O28 | C27 | C02 | C03 | 58.9° | 15.0° |
O28 | C27 | C02 | S31 | 59.1° | 135.0° |
O28 | C27 | N29 | H24 | 179.5° | 180.0° |
C27 | C02 | C03 | C04 | 57.4° | 177.9° |
C27 | C02 | C01 | C03 | 120.8° | 120.0° |
C27 | C02 | C01 | S31 | 122.0° | 120.0° |
C27 | C02 | C03 | S31 | 120.2° | 120.0° |
C27 | C02 | S31 | O33 | 60.3° | 49.9° |
C27 | C02 | S31 | C32 | 63.7° | 64.5° |
C27 | C02 | S31 | O34 | 173.6° | 179.0° |
C27 | C02 | C01 | H2 | 180.0° | 179.9° |
C27 | C02 | C01 | H3 | 60.0° | 60.0° |
C27 | C02 | C01 | H4 | 60.0° | 60.0° |
C27 | C02 | C03 | H5 | 178.0° | 57.9° |
C27 | C02 | C03 | H6 | 63.3° | 62.1° |
C02 | C27 | N29 | H24 | 0.1° | 0.0° |
N05 | C04 | C03 | H7 | 119.0° | 120.0° |
N05 | C04 | C03 | H8 | 119.0° | 120.0° |
N05 | C04 | C03 | C02 | 174.6° | 174.4° |
C04 | N05 | C06 | C10 | 178.2° | 179.9° |
C04 | N05 | C06 | C07 | 179.1° | 180.0° |
C04 | N05 | C10 | O11 | 1.4° | 0.4° |
C04 | N05 | C10 | C09 | 179.4° | 180.0° |
N05 | C04 | C03 | H5 | 53.9° | 54.4° |
N05 | C04 | C03 | H6 | 64.8° | 65.5° |
N05 | C04 | H7 | H8 | 122.8° | 120.1° |
C04 | N05 | C06 | H9 | 0.8° | 0.1° |
C04 | C03 | C02 | C01 | 64.6° | 57.9° |
C04 | C03 | C02 | H5 | 120.7° | 120.0° |
C04 | C03 | C02 | H6 | 120.7° | 120.1° |
C04 | C03 | C02 | S31 | 177.5° | 62.1° |
C03 | C04 | N05 | C06 | 89.1° | 90.0° |
C03 | C04 | N05 | C10 | 89.2° | 90.1° |
C04 | C03 | H5 | H6 | 118.0° | 120.0° |
C03 | C04 | H7 | H8 | 122.8° | 119.9° |
C01 | C02 | C03 | S31 | 117.9° | 120.0° |
C01 | C02 | S31 | O33 | 61.8° | 70.1° |
C01 | C02 | S31 | C32 | 174.2° | 175.5° |
C01 | C02 | S31 | O34 | 51.5° | 61.0° |
C02 | C01 | H2 | H3 | 120.0° | 119.9° |
C02 | C01 | H2 | H4 | 120.0° | 120.1° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C01 | C02 | C03 | H5 | 56.1° | 62.1° |
C01 | C02 | C03 | H6 | 174.7° | 178.0° |
C03 | C02 | S31 | O33 | 179.3° | 169.9° |
C03 | C02 | S31 | C32 | 55.3° | 55.5° |
C03 | C02 | S31 | O34 | 67.4° | 59.0° |
C03 | C02 | C01 | H2 | 59.2° | 60.1° |
C03 | C02 | C01 | H3 | 179.3° | 180.0° |
C03 | C02 | C01 | H4 | 60.8° | 60.0° |
C02 | C03 | H5 | H6 | 118.0° | 120.0° |
C02 | C03 | C04 | H7 | 66.4° | 65.6° |
C02 | C03 | C04 | H8 | 55.5° | 54.4° |
C02 | S31 | O33 | C32 | 122.6° | 110.0° |
C02 | S31 | O33 | O34 | 118.0° | 125.0° |
C02 | S31 | C32 | O34 | 122.1° | 114.5° |
S31 | C02 | C01 | H2 | 58.0° | 59.9° |
S31 | C02 | C01 | H3 | 62.0° | 60.0° |
S31 | C02 | C01 | H4 | 178.0° | 180.0° |
S31 | C02 | C03 | H5 | 61.8° | 177.9° |
S31 | C02 | C03 | H6 | 56.8° | 58.0° |
C02 | S31 | C32 | H21 | 180.0° | 60.0° |
C02 | S31 | C32 | H22 | 60.0° | 180.0° |
C02 | S31 | C32 | H23 | 60.0° | 60.0° |
N05 | C06 | C07 | H9 | 180.0° | 179.9° |
C06 | N05 | C10 | O11 | 179.6° | 179.8° |
C06 | N05 | C10 | C09 | 1.2° | 0.1° |
N05 | C06 | C07 | C08 | 0.1° | 0.1° |
C06 | N05 | C04 | H7 | 29.9° | 29.9° |
C06 | N05 | C04 | H8 | 151.8° | 150.0° |
N05 | C06 | C07 | H10 | 179.9° | 180.0° |
C10 | N05 | C06 | C07 | 0.9° | 0.1° |
N05 | C10 | O11 | C09 | 179.2° | 179.7° |
N05 | C10 | C09 | C08 | 0.6° | 0.0° |
C10 | N05 | C04 | H7 | 151.8° | 150.0° |
C10 | N05 | C04 | H8 | 29.9° | 29.9° |
C10 | N05 | C06 | H9 | 179.1° | 180.0° |
N05 | C10 | C09 | H11 | 179.4° | 179.9° |
C06 | C07 | C08 | H10 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.4° | 0.0° |
C06 | C07 | C08 | C12 | 179.4° | 180.0° |
O33 | S31 | C32 | O34 | 114.0° | 131.1° |
O33 | S31 | C32 | H21 | 56.1° | 54.4° |
O33 | S31 | C32 | H22 | 176.2° | 65.6° |
O33 | S31 | C32 | H23 | 63.9° | 174.5° |
O11 | C10 | C09 | C08 | 179.9° | 179.7° |
O11 | C10 | C09 | H11 | 0.2° | 0.3° |
S31 | C32 | H21 | H22 | 120.0° | 120.0° |
S31 | C32 | H21 | H23 | 120.0° | 120.1° |
S31 | C32 | H22 | H23 | 120.0° | 120.0° |
O34 | S31 | C32 | H21 | 57.9° | 174.5° |
O34 | S31 | C32 | H22 | 62.1° | 65.5° |
O34 | S31 | C32 | H23 | 177.9° | 54.5° |
C10 | C09 | C08 | C07 | 0.2° | 0.0° |
C10 | C09 | C08 | H11 | 180.0° | 180.0° |
C10 | C09 | C08 | C12 | 179.1° | 180.0° |
C07 | C08 | C09 | C12 | 178.9° | 180.0° |
C07 | C08 | C12 | C26 | 36.1° | 74.7° |
C07 | C08 | C12 | C13 | 142.4° | 105.0° |
C08 | C07 | C06 | H9 | 179.9° | 180.0° |
C07 | C08 | C09 | H11 | 179.8° | 180.0° |
C09 | C08 | C12 | C26 | 145.0° | 105.3° |
C09 | C08 | C12 | C13 | 36.5° | 75.0° |
C09 | C08 | C07 | H10 | 179.6° | 180.0° |
C08 | C12 | C26 | C13 | 178.5° | 179.7° |
C08 | C12 | C26 | C25 | 179.1° | 179.7° |
C08 | C12 | C13 | F14 | 1.0° | 0.0° |
C08 | C12 | C13 | C15 | 178.8° | 180.0° |
C12 | C08 | C07 | H10 | 0.6° | 0.0° |
C12 | C08 | C09 | H11 | 0.9° | 0.0° |
C08 | C12 | C26 | H20 | 0.9° | 0.3° |
C12 | C26 | C25 | H20 | 180.0° | 179.4° |
C12 | C26 | C25 | C16 | 0.3° | 0.6° |
C26 | C12 | C13 | F14 | 179.5° | 179.7° |
C26 | C12 | C13 | C15 | 0.4° | 0.3° |
C12 | C26 | C25 | H19 | 179.7° | 179.8° |
C25 | C26 | C12 | C13 | 0.7° | 0.6° |
C26 | C25 | C16 | H19 | 180.0° | 179.7° |
C26 | C25 | C16 | C15 | 0.5° | 0.3° |
C26 | C25 | C16 | O17 | 179.8° | 179.7° |
C12 | C13 | F14 | C15 | 179.8° | 180.0° |
C12 | C13 | C15 | C16 | 0.4° | 0.0° |
C12 | C13 | C15 | H1 | 179.7° | 180.0° |
C13 | C12 | C26 | H20 | 179.3° | 180.0° |
C25 | C16 | C15 | C13 | 0.8° | 0.0° |
C25 | C16 | C15 | O17 | 179.3° | 180.0° |
C25 | C16 | O17 | C18 | 20.3° | 0.0° |
C25 | C16 | C15 | H1 | 179.2° | 180.0° |
C16 | C25 | C26 | H20 | 179.8° | 180.0° |
F14 | C13 | C15 | C16 | 179.8° | 180.0° |
F14 | C13 | C15 | H1 | 0.2° | 0.0° |
C13 | C15 | C16 | H1 | 180.0° | 179.9° |
C13 | C15 | C16 | O17 | 179.9° | 180.0° |
C15 | C16 | O17 | C18 | 160.4° | 180.0° |
C15 | C16 | C25 | H19 | 179.5° | 180.0° |
C16 | O17 | C18 | C19 | 176.9° | 180.0° |
O17 | C16 | C15 | H1 | 0.1° | 0.1° |
C16 | O17 | C18 | H12 | 63.9° | 60.0° |
C16 | O17 | C18 | H13 | 57.8° | 60.0° |
O17 | C16 | C25 | H19 | 0.2° | 0.1° |
O17 | C18 | C19 | H12 | 119.2° | 120.0° |
O17 | C18 | C19 | H13 | 119.1° | 120.0° |
O17 | C18 | C19 | C24 | 129.4° | 90.0° |
O17 | C18 | C19 | C20 | 50.0° | 89.7° |
O17 | C18 | H12 | H13 | 122.5° | 120.0° |
C18 | C19 | C24 | C20 | 179.3° | 179.7° |
C18 | C19 | C24 | C23 | 179.7° | 179.8° |
C18 | C19 | C20 | C21 | 179.9° | 180.0° |
C19 | C18 | H12 | H13 | 122.5° | 120.0° |
C18 | C19 | C20 | H14 | 0.1° | 0.0° |
C18 | C19 | C24 | H18 | 0.3° | 0.0° |
C19 | C24 | C23 | H18 | 180.0° | 179.8° |
C24 | C19 | C20 | C21 | 0.7° | 0.3° |
C19 | C24 | C23 | C22 | 0.1° | 0.4° |
C24 | C19 | C18 | H12 | 111.5° | 150.0° |
C24 | C19 | C18 | H13 | 10.2° | 30.0° |
C24 | C19 | C20 | H14 | 179.3° | 179.8° |
C19 | C24 | C23 | H17 | 179.8° | 179.8° |
C20 | C19 | C24 | C23 | 0.4° | 0.5° |
C19 | C20 | C21 | H14 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.8° | 0.1° |
C20 | C19 | C18 | H12 | 69.2° | 30.3° |
C20 | C19 | C18 | H13 | 169.1° | 150.3° |
C19 | C20 | C21 | H15 | 179.2° | 180.0° |
C20 | C19 | C24 | H18 | 179.6° | 179.7° |
C24 | C23 | C22 | H17 | 180.0° | 179.8° |
C24 | C23 | C22 | C21 | 0.3° | 0.2° |
C24 | C23 | C22 | H16 | 179.7° | 179.8° |
C20 | C21 | C22 | C23 | 0.6° | 0.0° |
C20 | C21 | C22 | H15 | 180.0° | 180.0° |
C20 | C21 | C22 | H16 | 179.4° | 180.0° |
C23 | C22 | C21 | H16 | 180.0° | 180.0° |
C23 | C22 | C21 | H15 | 179.4° | 180.0° |
C22 | C23 | C24 | H18 | 179.9° | 179.7° |
C22 | C21 | C20 | H14 | 179.2° | 180.0° |
C21 | C22 | C23 | H17 | 179.7° | 180.0° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H5 | C03 | C04 | H7 | 173.0° | 174.4° |
H5 | C03 | C04 | H8 | 65.1° | 65.6° |
H6 | C03 | C04 | H7 | 54.3° | 54.4° |
H6 | C03 | C04 | H8 | 176.2° | 174.4° |
H9 | C06 | C07 | H10 | 0.1° | 0.0° |
H14 | C20 | C21 | H15 | 0.9° | 0.0° |
H15 | C21 | C22 | H16 | 0.6° | 0.0° |
H16 | C22 | C23 | H17 | 0.3° | 0.0° |
H17 | C23 | C24 | H18 | 0.2° | 0.0° |
H19 | C25 | C26 | H20 | 0.2° | 0.4° |
H21 | C32 | H22 | H23 | 120.0° | 120.0° |
H24 | N29 | O30 | H25 | 179.8° | 0.0° |