4RK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C02 | C03 | sing | 1.51Å | 1.54Å | |
C03 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C07 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
C30 | N29 | doub | 1.32Å | 1.33Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
N29 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
C06 | N09 | sing | 1.37Å | 1.39Å | |
C31 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
C16 | N17 | sing | 1.39Å | 1.42Å | |
C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
S11 | C10 | sing | 1.77Å | 1.65Å | |
S11 | C12 | sing | 1.77Å | 1.58Å | |
N09 | C10 | doub | 1.31Å | 1.32Å | |
N17 | C18 | sing | 1.40Å | 1.43Å | |
C14 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
C14 | C13 | sing | 1.47Å | 1.50Å | |
C10 | N34 | sing | 1.37Å | 1.49Å | |
C12 | C13 | doub | 1.36Å | 1.39Å | |
C12 | C32 | sing | 1.47Å | 1.54Å | |
C18 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
N34 | C32 | sing | 1.32Å | 1.61Å | |
N34 | C35 | sing | 1.46Å | 1.44Å | |
C32 | O33 | doub | 1.22Å | 1.22Å | |
C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
C21 | C24 | sing | 1.48Å | 1.53Å | |
C24 | N28 | doub | 1.32Å | 1.34Å | Aromatic |
C24 | N25 | sing | 1.36Å | 1.34Å | Aromatic |
N28 | N27 | sing | 1.28Å | 1.35Å | Aromatic |
N25 | N26 | sing | 1.41Å | 1.34Å | Aromatic |
N27 | N26 | doub | 1.29Å | 1.34Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H6 | sing | 1.08Å | 1.08Å | |
C05 | H7 | sing | 1.08Å | 1.08Å | |
C07 | H8 | sing | 1.08Å | 1.08Å | |
C08 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
N17 | H12 | sing | 0.97Å | 1.00Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
N25 | H17 | sing | 0.97Å | 1.00Å | |
C30 | H18 | sing | 1.08Å | 1.08Å | |
C31 | H19 | sing | 1.08Å | 1.08Å | |
C35 | H20 | sing | 1.09Å | 1.10Å | |
C35 | H21 | sing | 1.09Å | 1.10Å | |
C35 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 114.9° | 109.5° |
C02 | C01 | H1 | 109.5° | 109.4° |
C02 | C01 | H2 | 109.5° | 109.4° |
C02 | C01 | H3 | 109.5° | 109.5° |
C01 | C02 | H4 | 108.1° | 109.5° |
C01 | C02 | H5 | 108.1° | 109.5° |
C02 | C03 | C08 | 123.7° | 119.8° |
C02 | C03 | C04 | 116.2° | 119.8° |
C03 | C02 | H4 | 108.1° | 109.5° |
C03 | C02 | H5 | 108.1° | 109.4° |
C08 | C03 | C04 | 120.1° | 120.4° |
C03 | C08 | C07 | 119.9° | 120.1° |
C03 | C08 | H9 | 120.0° | 120.0° |
C03 | C04 | C05 | 119.8° | 120.1° |
C03 | C04 | H6 | 120.1° | 120.0° |
C08 | C07 | C06 | 119.3° | 119.8° |
C08 | C07 | H8 | 120.4° | 120.1° |
C07 | C08 | H9 | 120.0° | 119.9° |
C04 | C05 | C06 | 120.2° | 119.9° |
C05 | C04 | H6 | 120.1° | 119.9° |
C04 | C05 | H7 | 119.9° | 120.1° |
C07 | C06 | C05 | 120.8° | 119.7° |
C07 | C06 | N09 | 123.2° | 120.1° |
C06 | C07 | H8 | 120.3° | 120.1° |
N29 | C30 | C31 | 120.8° | 121.0° |
C30 | N29 | C16 | 123.7° | 122.0° |
N29 | C30 | H18 | 119.6° | 119.5° |
C30 | C31 | C14 | 118.5° | 119.1° |
C31 | C30 | H18 | 119.6° | 119.5° |
C30 | C31 | H19 | 120.7° | 120.5° |
C05 | C06 | N09 | 116.0° | 120.2° |
C06 | C05 | H7 | 119.9° | 120.1° |
N29 | C16 | N17 | 117.0° | 119.6° |
N29 | C16 | C15 | 118.7° | 120.8° |
C06 | N09 | C10 | 124.0° | 120.0° |
C31 | C14 | C15 | 118.0° | 118.2° |
C31 | C14 | C13 | 125.5° | 120.9° |
C14 | C31 | H19 | 120.7° | 120.4° |
N17 | C16 | C15 | 124.3° | 119.6° |
C16 | N17 | C18 | 127.7° | 120.0° |
C16 | N17 | H12 | 116.2° | 120.0° |
C16 | C15 | C14 | 120.3° | 118.9° |
C16 | C15 | H11 | 119.8° | 120.5° |
C10 | S11 | C12 | 105.3° | 94.8° |
S11 | C10 | N09 | 130.7° | 126.6° |
S11 | C10 | N34 | 109.6° | 106.8° |
S11 | C12 | C13 | 133.2° | 127.7° |
S11 | C12 | C32 | 108.1° | 104.5° |
N09 | C10 | N34 | 119.7° | 126.6° |
N17 | C18 | C23 | 116.3° | 119.9° |
N17 | C18 | C19 | 125.2° | 119.9° |
C18 | N17 | H12 | 116.2° | 120.0° |
C15 | C14 | C13 | 116.5° | 120.9° |
C14 | C15 | H11 | 119.8° | 120.6° |
C14 | C13 | C12 | 128.3° | 120.0° |
C14 | C13 | H10 | 115.8° | 120.0° |
C10 | N34 | C32 | 107.8° | 118.7° |
C10 | N34 | C35 | 126.1° | 120.6° |
C13 | C12 | C32 | 118.7° | 127.8° |
C12 | C13 | H10 | 115.9° | 120.0° |
C12 | C32 | N34 | 109.2° | 115.2° |
C12 | C32 | O33 | 126.0° | 122.4° |
C23 | C18 | C19 | 118.4° | 120.2° |
C18 | C23 | C22 | 120.8° | 120.0° |
C18 | C23 | H16 | 119.6° | 120.0° |
C18 | C19 | C20 | 120.7° | 120.1° |
C18 | C19 | H13 | 119.6° | 120.0° |
C23 | C22 | C21 | 120.6° | 120.0° |
C23 | C22 | H15 | 119.7° | 120.0° |
C22 | C23 | H16 | 119.5° | 120.0° |
C32 | N34 | C35 | 126.1° | 120.6° |
N34 | C32 | O33 | 124.8° | 122.4° |
N34 | C35 | H20 | 109.5° | 109.5° |
N34 | C35 | H21 | 109.5° | 109.5° |
N34 | C35 | H22 | 109.4° | 109.5° |
C19 | C20 | C21 | 120.3° | 119.9° |
C20 | C19 | H13 | 119.7° | 120.0° |
C19 | C20 | H14 | 119.8° | 120.1° |
C22 | C21 | C20 | 119.1° | 119.9° |
C22 | C21 | C24 | 120.2° | 120.1° |
C21 | C22 | H15 | 119.7° | 120.1° |
C20 | C21 | C24 | 120.8° | 120.0° |
C21 | C20 | H14 | 119.9° | 120.0° |
C21 | C24 | N28 | 126.9° | 126.5° |
C21 | C24 | N25 | 125.9° | 126.5° |
N28 | C24 | N25 | 107.2° | 107.0° |
C24 | N28 | N27 | 108.1° | 110.5° |
C24 | N25 | N26 | 109.0° | 105.2° |
C24 | N25 | H17 | 125.5° | 127.4° |
N28 | N27 | N26 | 108.0° | 110.4° |
N25 | N26 | N27 | 107.7° | 106.9° |
N26 | N25 | H17 | 125.5° | 127.4° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.4° |
H4 | C02 | H5 | 109.5° | 109.4° |
H20 | C35 | H21 | 109.4° | 109.4° |
H20 | C35 | H22 | 109.5° | 109.4° |
H21 | C35 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H4 | 120.8° | 120.0° |
C01 | C02 | C03 | H5 | 120.8° | 120.1° |
C01 | C02 | C03 | C08 | 30.8° | 90.0° |
C01 | C02 | C03 | C04 | 149.9° | 89.7° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | H4 | H5 | 117.5° | 120.0° |
C02 | C03 | C08 | C04 | 179.3° | 179.7° |
C02 | C03 | C08 | C07 | 179.9° | 179.8° |
C02 | C03 | C04 | C05 | 179.8° | 180.0° |
C03 | C02 | C01 | H1 | 180.0° | 60.0° |
C03 | C02 | C01 | H2 | 60.0° | 60.0° |
C03 | C02 | C01 | H3 | 60.0° | 180.0° |
C03 | C02 | H4 | H5 | 117.6° | 119.9° |
C02 | C03 | C04 | H6 | 0.2° | 0.1° |
C02 | C03 | C08 | H9 | 0.2° | 0.1° |
C03 | C08 | C07 | H9 | 180.0° | 179.7° |
C08 | C03 | C04 | C05 | 0.5° | 0.3° |
C03 | C08 | C07 | C06 | 0.1° | 0.5° |
C08 | C03 | C02 | H4 | 151.5° | 30.1° |
C08 | C03 | C02 | H5 | 90.0° | 150.0° |
C08 | C03 | C04 | H6 | 179.5° | 179.8° |
C03 | C08 | C07 | H8 | 179.9° | 179.8° |
C04 | C03 | C08 | C07 | 0.8° | 0.5° |
C03 | C04 | C05 | H6 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.5° | 0.0° |
C04 | C03 | C02 | H4 | 29.1° | 150.2° |
C04 | C03 | C02 | H5 | 89.3° | 30.3° |
C03 | C04 | C05 | H7 | 179.5° | 180.0° |
C04 | C03 | C08 | H9 | 179.2° | 179.8° |
C08 | C07 | C06 | H8 | 180.0° | 179.7° |
C08 | C07 | C06 | C05 | 0.9° | 0.2° |
C08 | C07 | C06 | N09 | 178.3° | 179.7° |
C04 | C05 | C06 | C07 | 1.2° | 0.0° |
C04 | C05 | C06 | H7 | 180.0° | 180.0° |
C04 | C05 | C06 | N09 | 178.8° | 180.0° |
C07 | C06 | C05 | N09 | 177.6° | 180.0° |
C07 | C06 | N09 | C10 | 112.0° | 45.0° |
C07 | C06 | C05 | H7 | 178.8° | 180.0° |
C06 | C07 | C08 | H9 | 179.8° | 179.8° |
N29 | C30 | C31 | H18 | 180.0° | 179.7° |
N29 | C30 | C31 | C14 | 0.5° | 0.5° |
C30 | N29 | C16 | N17 | 179.6° | 179.9° |
C30 | N29 | C16 | C15 | 0.2° | 0.0° |
N29 | C30 | C31 | H19 | 179.5° | 179.9° |
C31 | C30 | N29 | C16 | 0.2° | 0.3° |
C30 | C31 | C14 | H19 | 180.0° | 179.6° |
C30 | C31 | C14 | C15 | 1.1° | 0.5° |
C30 | C31 | C14 | C13 | 179.2° | 179.8° |
C05 | C06 | N09 | C10 | 70.4° | 135.0° |
C06 | C05 | C04 | H6 | 179.5° | 180.0° |
C05 | C06 | C07 | H8 | 179.1° | 180.0° |
N29 | C16 | N17 | C15 | 179.3° | 180.0° |
N29 | C16 | N17 | C18 | 173.6° | 5.5° |
N29 | C16 | C15 | C14 | 0.4° | 0.0° |
N29 | C16 | C15 | H11 | 179.7° | 180.0° |
N29 | C16 | N17 | H12 | 6.4° | 174.4° |
C16 | N29 | C30 | H18 | 179.8° | 180.0° |
C06 | N09 | C10 | S11 | 3.0° | 0.4° |
C06 | N09 | C10 | N34 | 178.0° | 179.9° |
N09 | C06 | C05 | H7 | 1.2° | 0.0° |
N09 | C06 | C07 | H8 | 1.7° | 0.0° |
C31 | C14 | C15 | C16 | 1.0° | 0.2° |
C31 | C14 | C15 | C13 | 178.3° | 179.7° |
C31 | C14 | C13 | C12 | 25.6° | 18.9° |
C31 | C14 | C13 | H10 | 154.4° | 161.1° |
C31 | C14 | C15 | H11 | 179.0° | 179.7° |
C14 | C31 | C30 | H18 | 179.5° | 179.8° |
C16 | N17 | C18 | H12 | 180.0° | 179.9° |
N17 | C16 | C15 | C14 | 179.0° | 180.0° |
C16 | N17 | C18 | C23 | 146.7° | 146.9° |
C16 | N17 | C18 | C19 | 35.7° | 33.4° |
N17 | C16 | C15 | H11 | 1.0° | 0.1° |
C15 | C16 | N17 | C18 | 7.0° | 174.4° |
C16 | C15 | C14 | H11 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 179.3° | 179.9° |
C15 | C16 | N17 | H12 | 173.0° | 5.7° |
S11 | C10 | N09 | N34 | 179.0° | 179.6° |
C10 | S11 | C12 | C13 | 178.9° | 180.0° |
C10 | S11 | C12 | C32 | 0.3° | 0.1° |
S11 | C10 | N34 | C32 | 0.1° | 0.5° |
S11 | C10 | N34 | C35 | 179.9° | 179.8° |
C12 | S11 | C10 | N09 | 179.2° | 179.9° |
S11 | C12 | C13 | C14 | 11.5° | 7.6° |
C12 | S11 | C10 | N34 | 0.1° | 0.3° |
S11 | C12 | C13 | C32 | 178.5° | 179.9° |
S11 | C12 | C32 | N34 | 0.4° | 0.2° |
S11 | C12 | C32 | O33 | 179.9° | 180.0° |
S11 | C12 | C13 | H10 | 168.5° | 172.4° |
N09 | C10 | N34 | C32 | 179.1° | 179.9° |
N09 | C10 | N34 | C35 | 0.9° | 0.1° |
N17 | C18 | C23 | C19 | 177.8° | 179.7° |
N17 | C18 | C23 | C22 | 179.2° | 179.7° |
N17 | C18 | C19 | C20 | 178.8° | 180.0° |
N17 | C18 | C19 | H13 | 1.2° | 0.0° |
N17 | C18 | C23 | H16 | 0.8° | 0.0° |
C15 | C14 | C13 | C12 | 156.2° | 161.5° |
C15 | C14 | C13 | H10 | 23.8° | 18.6° |
C15 | C14 | C31 | H19 | 179.0° | 180.0° |
C14 | C13 | C12 | H10 | 180.0° | 180.0° |
C14 | C13 | C12 | C32 | 170.0° | 172.5° |
C13 | C14 | C15 | H11 | 0.7° | 0.0° |
C13 | C14 | C31 | H19 | 0.8° | 0.3° |
C10 | N34 | C32 | C12 | 0.3° | 0.5° |
C10 | N34 | C32 | C35 | 180.0° | 179.7° |
C10 | N34 | C32 | O33 | 180.0° | 179.7° |
C10 | N34 | C35 | H20 | 180.0° | 89.9° |
C10 | N34 | C35 | H21 | 60.0° | 150.1° |
C10 | N34 | C35 | H22 | 60.0° | 30.0° |
C13 | C12 | C32 | N34 | 179.2° | 179.7° |
C13 | C12 | C32 | O33 | 1.1° | 0.1° |
C12 | C32 | N34 | O33 | 179.7° | 179.8° |
C12 | C32 | N34 | C35 | 179.8° | 179.8° |
C32 | C12 | C13 | H10 | 10.0° | 7.5° |
C18 | C23 | C22 | H16 | 180.0° | 179.7° |
C23 | C18 | C19 | C20 | 1.3° | 0.3° |
C18 | C23 | C22 | C21 | 0.7° | 0.6° |
C23 | C18 | N17 | H12 | 33.3° | 33.0° |
C23 | C18 | C19 | H13 | 178.8° | 179.7° |
C18 | C23 | C22 | H15 | 179.4° | 179.7° |
C19 | C18 | C23 | C22 | 1.4° | 0.6° |
C18 | C19 | C20 | H13 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.3° | 0.1° |
C19 | C18 | N17 | H12 | 144.3° | 146.7° |
C18 | C19 | C20 | H14 | 179.7° | 180.0° |
C19 | C18 | C23 | H16 | 178.5° | 179.7° |
C23 | C22 | C21 | H15 | 180.0° | 179.6° |
C23 | C22 | C21 | C20 | 0.3° | 0.4° |
C23 | C22 | C21 | C24 | 179.6° | 179.8° |
C32 | N34 | C35 | H20 | 0.1° | 89.8° |
C32 | N34 | C35 | H21 | 120.0° | 30.2° |
C32 | N34 | C35 | H22 | 120.0° | 150.3° |
C35 | N34 | C32 | O33 | 0.0° | 0.1° |
N34 | C35 | H20 | H21 | 120.0° | 120.0° |
N34 | C35 | H20 | H22 | 120.0° | 120.0° |
N34 | C35 | H21 | H22 | 120.0° | 120.1° |
C19 | C20 | C21 | C22 | 0.5° | 0.1° |
C19 | C20 | C21 | H14 | 180.0° | 179.9° |
C19 | C20 | C21 | C24 | 179.8° | 180.0° |
C22 | C21 | C20 | C24 | 179.3° | 179.9° |
C22 | C21 | C24 | N28 | 2.8° | 180.0° |
C22 | C21 | C24 | N25 | 176.2° | 0.1° |
C22 | C21 | C20 | H14 | 179.5° | 180.0° |
C21 | C22 | C23 | H16 | 179.3° | 179.7° |
C20 | C21 | C24 | N28 | 177.9° | 0.1° |
C20 | C21 | C24 | N25 | 3.1° | 179.7° |
C21 | C20 | C19 | H13 | 179.7° | 179.9° |
C20 | C21 | C22 | H15 | 179.7° | 180.0° |
C21 | C24 | N28 | N25 | 179.2° | 179.8° |
C21 | C24 | N28 | N27 | 179.6° | 179.8° |
C21 | C24 | N25 | N26 | 179.4° | 180.0° |
C24 | C21 | C20 | H14 | 0.2° | 0.1° |
C24 | C21 | C22 | H15 | 0.4° | 0.1° |
C21 | C24 | N25 | H17 | 0.5° | 0.0° |
N28 | C24 | N25 | N26 | 0.3° | 0.2° |
C24 | N28 | N27 | N26 | 0.4° | 0.4° |
N28 | C24 | N25 | H17 | 179.7° | 179.8° |
N25 | C24 | N28 | N27 | 0.4° | 0.4° |
C24 | N25 | N26 | H17 | 180.0° | 180.0° |
C24 | N25 | N26 | N27 | 0.0° | 0.0° |
N28 | N27 | N26 | N25 | 0.2° | 0.3° |
N27 | N26 | N25 | H17 | 180.0° | 180.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 59.2° | 60.0° |
H1 | C01 | C02 | H5 | 59.2° | 180.0° |
H2 | C01 | C02 | H4 | 60.8° | 180.0° |
H2 | C01 | C02 | H5 | 179.2° | 60.0° |
H3 | C01 | C02 | H4 | 179.2° | 60.0° |
H3 | C01 | C02 | H5 | 60.8° | 59.9° |
H6 | C04 | C05 | H7 | 0.5° | 0.1° |
H8 | C07 | C08 | H9 | 0.2° | 0.1° |
H13 | C19 | C20 | H14 | 0.3° | 0.0° |
H15 | C22 | C23 | H16 | 0.7° | 0.0° |
H18 | C30 | C31 | H19 | 0.5° | 0.3° |
H20 | C35 | H21 | H22 | 120.0° | 119.9° |