4RJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.55Å | |
C02 | C03 | sing | 1.51Å | 1.52Å | |
C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C03 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.40Å | 1.40Å | Aromatic |
C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
C06 | N09 | sing | 1.37Å | 1.42Å | |
C28 | N27 | doub | 1.32Å | 1.32Å | Aromatic |
C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
N27 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
C29 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
N09 | C10 | doub | 1.31Å | 1.31Å | |
S11 | C10 | sing | 1.77Å | 1.69Å | |
S11 | C12 | sing | 1.77Å | 1.57Å | |
C16 | N17 | sing | 1.39Å | 1.43Å | |
C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C10 | N32 | sing | 1.37Å | 1.56Å | |
C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.47Å | 1.54Å | |
N17 | C18 | sing | 1.39Å | 1.49Å | |
C12 | C13 | doub | 1.36Å | 1.33Å | |
C12 | C30 | sing | 1.47Å | 1.48Å | |
N32 | C30 | sing | 1.32Å | 1.59Å | |
N32 | C33 | sing | 1.46Å | 1.41Å | |
C18 | N23 | doub | 1.33Å | 1.35Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
N23 | C22 | sing | 1.32Å | 1.32Å | Aromatic |
C30 | O31 | doub | 1.22Å | 1.23Å | |
C19 | C20 | doub | 1.37Å | 1.40Å | Aromatic |
C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
C21 | C24 | sing | 1.47Å | 1.53Å | |
C24 | O25 | doub | 1.21Å | 1.28Å | |
C24 | O26 | sing | 1.35Å | 1.28Å | |
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 | H11 | sing | 1.08Å | 1.08Å | |
C15 | H12 | sing | 1.08Å | 1.08Å | |
N17 | H13 | sing | 0.97Å | 1.00Å | |
C19 | H14 | sing | 1.08Å | 1.08Å | |
C20 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.08Å | 1.08Å | |
O26 | H17 | sing | 0.97Å | 0.95Å | |
C28 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C33 | H20 | sing | 1.09Å | 1.10Å | |
C33 | H21 | sing | 1.09Å | 1.10Å | |
C33 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 111.6° | 109.4° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.4° | 109.5° |
C01 | C02 | H4 | 109.0° | 109.5° |
C01 | C02 | H5 | 108.9° | 109.5° |
C02 | C03 | C04 | 119.8° | 119.8° |
C02 | C03 | C08 | 119.4° | 119.9° |
C03 | C02 | H4 | 108.9° | 109.5° |
C03 | C02 | H5 | 109.0° | 109.5° |
C04 | C03 | C08 | 120.8° | 120.3° |
C03 | C04 | C05 | 119.7° | 120.2° |
C03 | C04 | H6 | 120.1° | 119.9° |
C03 | C08 | C07 | 119.9° | 120.2° |
C03 | C08 | H9 | 120.1° | 119.9° |
C04 | C05 | C06 | 119.3° | 119.8° |
C05 | C04 | H6 | 120.2° | 119.9° |
C04 | C05 | H7 | 120.3° | 120.1° |
C08 | C07 | C06 | 119.6° | 119.8° |
C08 | C07 | H8 | 120.2° | 120.1° |
C07 | C08 | H9 | 120.1° | 119.9° |
C05 | C06 | C07 | 120.7° | 119.7° |
C05 | C06 | N09 | 120.8° | 120.2° |
C06 | C05 | H7 | 120.3° | 120.1° |
C07 | C06 | N09 | 118.4° | 120.1° |
C06 | C07 | H8 | 120.2° | 120.1° |
C06 | N09 | C10 | 126.2° | 120.0° |
N27 | C28 | C29 | 120.9° | 121.1° |
C28 | N27 | C16 | 123.2° | 122.0° |
N27 | C28 | H18 | 119.6° | 119.5° |
C28 | C29 | C14 | 119.3° | 119.1° |
C29 | C28 | H18 | 119.6° | 119.4° |
C28 | C29 | H19 | 120.3° | 120.5° |
N27 | C16 | N17 | 117.9° | 119.6° |
N27 | C16 | C15 | 118.3° | 120.8° |
C29 | C14 | C15 | 116.7° | 118.2° |
C29 | C14 | C13 | 126.8° | 121.0° |
C14 | C29 | H19 | 120.3° | 120.4° |
N09 | C10 | S11 | 127.9° | 126.6° |
N09 | C10 | N32 | 118.1° | 126.6° |
C10 | S11 | C12 | 98.2° | 94.8° |
S11 | C10 | N32 | 114.0° | 106.8° |
S11 | C12 | C13 | 128.5° | 127.8° |
S11 | C12 | C30 | 114.1° | 104.5° |
N17 | C16 | C15 | 123.8° | 119.6° |
C16 | N17 | C18 | 126.3° | 120.0° |
C16 | N17 | H13 | 116.9° | 120.0° |
C16 | C15 | C14 | 121.5° | 118.9° |
C16 | C15 | H12 | 119.2° | 120.6° |
C10 | N32 | C30 | 101.4° | 118.7° |
C10 | N32 | C33 | 129.2° | 120.7° |
C15 | C14 | C13 | 116.5° | 120.9° |
C14 | C15 | H12 | 119.2° | 120.5° |
C14 | C13 | C12 | 126.8° | 119.9° |
C14 | C13 | H11 | 116.6° | 120.1° |
N17 | C18 | N23 | 119.5° | 119.5° |
N17 | C18 | C19 | 122.8° | 119.5° |
C18 | N17 | H13 | 116.8° | 120.0° |
C13 | C12 | C30 | 117.4° | 127.7° |
C12 | C13 | H11 | 116.6° | 120.0° |
C12 | C30 | N32 | 112.3° | 115.2° |
C12 | C30 | O31 | 124.8° | 122.4° |
C30 | N32 | C33 | 129.4° | 120.6° |
N32 | C30 | O31 | 122.9° | 122.4° |
N32 | C33 | H20 | 109.5° | 109.4° |
N32 | C33 | H21 | 109.5° | 109.5° |
N32 | C33 | H22 | 109.4° | 109.4° |
N23 | C18 | C19 | 117.7° | 121.0° |
C18 | N23 | C22 | 122.8° | 121.6° |
C18 | C19 | C20 | 122.1° | 119.4° |
C18 | C19 | H14 | 118.9° | 120.3° |
N23 | C22 | C21 | 120.9° | 120.5° |
N23 | C22 | H16 | 119.5° | 119.7° |
C19 | C20 | C21 | 117.3° | 118.4° |
C20 | C19 | H14 | 118.9° | 120.3° |
C19 | C20 | H15 | 121.4° | 120.8° |
C22 | C21 | C20 | 119.1° | 119.1° |
C22 | C21 | C24 | 122.8° | 120.5° |
C21 | C22 | H16 | 119.6° | 119.8° |
C20 | C21 | C24 | 118.1° | 120.4° |
C21 | C20 | H15 | 121.3° | 120.8° |
C21 | C24 | O25 | 119.8° | 120.0° |
C21 | C24 | O26 | 119.7° | 120.0° |
O25 | C24 | O26 | 120.4° | 120.0° |
C24 | O26 | H17 | 109.5° | 117.0° |
H1 | C01 | H2 | 109.5° | 109.4° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H4 | C02 | H5 | 109.5° | 109.6° |
H20 | C33 | H21 | 109.5° | 109.5° |
H20 | C33 | H22 | 109.4° | 109.4° |
H21 | C33 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H4 | 120.3° | 120.0° |
C01 | C02 | C03 | H5 | 120.3° | 119.9° |
C01 | C02 | C03 | C04 | 107.6° | 90.0° |
C01 | C02 | C03 | C08 | 71.9° | 90.3° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.1° |
C01 | C02 | H4 | H5 | 119.0° | 120.1° |
C02 | C03 | C04 | C08 | 179.4° | 179.7° |
C02 | C03 | C04 | C05 | 179.5° | 179.9° |
C02 | C03 | C08 | C07 | 179.7° | 179.8° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | H2 | 60.0° | 60.1° |
C03 | C02 | C01 | H3 | 60.0° | 60.0° |
C03 | C02 | H4 | H5 | 119.1° | 120.0° |
C02 | C03 | C04 | H6 | 0.5° | 0.0° |
C02 | C03 | C08 | H9 | 0.4° | 0.0° |
C03 | C04 | C05 | H6 | 180.0° | 179.9° |
C04 | C03 | C08 | C07 | 0.2° | 0.5° |
C03 | C04 | C05 | C06 | 0.7° | 0.0° |
C04 | C03 | C02 | H4 | 132.1° | 29.9° |
C04 | C03 | C02 | H5 | 12.7° | 150.0° |
C03 | C04 | C05 | H7 | 179.3° | 180.0° |
C04 | C03 | C08 | H9 | 179.8° | 179.7° |
C08 | C03 | C04 | C05 | 0.1° | 0.3° |
C03 | C08 | C07 | H9 | 180.0° | 179.7° |
C03 | C08 | C07 | C06 | 1.0° | 0.5° |
C08 | C03 | C02 | H4 | 48.4° | 149.7° |
C08 | C03 | C02 | H5 | 167.8° | 29.6° |
C08 | C03 | C04 | H6 | 179.9° | 179.7° |
C03 | C08 | C07 | H8 | 179.1° | 179.8° |
C04 | C05 | C06 | H7 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 1.5° | 0.0° |
C04 | C05 | C06 | N09 | 178.4° | 179.9° |
C08 | C07 | C06 | C05 | 1.6° | 0.2° |
C08 | C07 | C06 | H8 | 180.0° | 179.7° |
C08 | C07 | C06 | N09 | 178.6° | 179.8° |
C05 | C06 | C07 | N09 | 177.0° | 180.0° |
C05 | C06 | N09 | C10 | 114.2° | 134.9° |
C06 | C05 | C04 | H6 | 179.3° | 180.0° |
C05 | C06 | C07 | H8 | 178.4° | 180.0° |
C07 | C06 | N09 | C10 | 68.9° | 45.1° |
C07 | C06 | C05 | H7 | 178.5° | 180.0° |
C06 | C07 | C08 | H9 | 179.1° | 179.7° |
C06 | N09 | C10 | S11 | 1.8° | 0.4° |
C06 | N09 | C10 | N32 | 178.6° | 180.0° |
N09 | C06 | C05 | H7 | 1.6° | 0.0° |
N09 | C06 | C07 | H8 | 1.4° | 0.1° |
N27 | C28 | C29 | H18 | 180.0° | 179.8° |
N27 | C28 | C29 | C14 | 0.6° | 0.5° |
C28 | N27 | C16 | N17 | 179.4° | 180.0° |
C28 | N27 | C16 | C15 | 0.7° | 0.1° |
N27 | C28 | C29 | H19 | 179.4° | 180.0° |
C29 | C28 | N27 | C16 | 0.2° | 0.2° |
C28 | C29 | C14 | H19 | 180.0° | 179.5° |
C28 | C29 | C14 | C15 | 0.8° | 0.5° |
C28 | C29 | C14 | C13 | 179.9° | 179.8° |
N27 | C16 | N17 | C15 | 178.6° | 180.0° |
N27 | C16 | C15 | C14 | 0.5° | 0.0° |
N27 | C16 | N17 | C18 | 157.9° | 5.3° |
N27 | C16 | C15 | H12 | 179.5° | 180.0° |
N27 | C16 | N17 | H13 | 22.1° | 174.8° |
C16 | N27 | C28 | H18 | 179.8° | 180.0° |
C29 | C14 | C15 | C16 | 0.2° | 0.2° |
C29 | C14 | C15 | C13 | 179.4° | 179.7° |
C29 | C14 | C13 | C12 | 21.6° | 19.0° |
C29 | C14 | C13 | H11 | 158.4° | 161.1° |
C29 | C14 | C15 | H12 | 179.8° | 179.8° |
C14 | C29 | C28 | H18 | 179.4° | 179.7° |
N09 | C10 | S11 | N32 | 179.6° | 179.7° |
N09 | C10 | S11 | C12 | 179.2° | 179.9° |
N09 | C10 | N32 | C30 | 179.5° | 179.8° |
N09 | C10 | N32 | C33 | 0.6° | 0.0° |
C10 | S11 | C12 | C13 | 179.6° | 180.0° |
C10 | S11 | C12 | C30 | 0.5° | 0.0° |
S11 | C10 | N32 | C30 | 0.1° | 0.5° |
S11 | C10 | N32 | C33 | 179.7° | 179.7° |
C12 | S11 | C10 | N32 | 0.4° | 0.3° |
S11 | C12 | C13 | C14 | 2.6° | 7.6° |
S11 | C12 | C13 | C30 | 179.9° | 179.9° |
S11 | C12 | C30 | N32 | 0.5° | 0.2° |
S11 | C12 | C30 | O31 | 179.6° | 180.0° |
S11 | C12 | C13 | H11 | 177.4° | 172.3° |
N17 | C16 | C15 | C14 | 179.1° | 180.0° |
C16 | N17 | C18 | H13 | 180.0° | 180.0° |
C16 | N17 | C18 | N23 | 154.8° | 5.5° |
C16 | N17 | C18 | C19 | 26.4° | 174.7° |
N17 | C16 | C15 | H12 | 0.9° | 0.0° |
C16 | C15 | C14 | H12 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 179.6° | 179.9° |
C15 | C16 | N17 | C18 | 23.5° | 174.7° |
C15 | C16 | N17 | H13 | 156.5° | 5.3° |
C10 | N32 | C30 | C12 | 0.2° | 0.5° |
C10 | N32 | C30 | C33 | 179.9° | 179.8° |
C10 | N32 | C30 | O31 | 179.9° | 179.8° |
C10 | N32 | C33 | H20 | 180.0° | 90.0° |
C10 | N32 | C33 | H21 | 60.0° | 150.0° |
C10 | N32 | C33 | H22 | 60.0° | 30.0° |
C15 | C14 | C13 | C12 | 159.0° | 161.3° |
C15 | C14 | C13 | H11 | 20.9° | 18.6° |
C15 | C14 | C29 | H19 | 179.2° | 180.0° |
C14 | C13 | C12 | H11 | 180.0° | 179.9° |
C14 | C13 | C12 | C30 | 177.5° | 172.4° |
C13 | C14 | C15 | H12 | 0.4° | 0.1° |
C13 | C14 | C29 | H19 | 0.1° | 0.3° |
N17 | C18 | N23 | C19 | 178.8° | 179.8° |
N17 | C18 | N23 | C22 | 179.5° | 179.8° |
N17 | C18 | C19 | C20 | 179.5° | 180.0° |
N17 | C18 | C19 | H14 | 0.5° | 0.0° |
C13 | C12 | C30 | N32 | 179.6° | 179.7° |
C13 | C12 | C30 | O31 | 0.3° | 0.1° |
C12 | C30 | N32 | O31 | 179.9° | 179.8° |
C12 | C30 | N32 | C33 | 179.9° | 179.7° |
C30 | C12 | C13 | H11 | 2.6° | 7.6° |
C30 | N32 | C33 | H20 | 0.2° | 89.9° |
C30 | N32 | C33 | H21 | 119.8° | 30.2° |
C30 | N32 | C33 | H22 | 120.2° | 150.2° |
C33 | N32 | C30 | O31 | 0.0° | 0.1° |
N32 | C33 | H20 | H21 | 120.0° | 120.1° |
N32 | C33 | H20 | H22 | 120.0° | 119.9° |
N32 | C33 | H21 | H22 | 120.0° | 120.0° |
N23 | C18 | C19 | C20 | 0.7° | 0.2° |
C18 | N23 | C22 | C21 | 0.3° | 0.4° |
N23 | C18 | N17 | H13 | 25.1° | 174.5° |
N23 | C18 | C19 | H14 | 179.3° | 179.8° |
C18 | N23 | C22 | H16 | 179.7° | 179.7° |
C19 | C18 | N23 | C22 | 0.6° | 0.5° |
C18 | C19 | C20 | H14 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.4° | 0.0° |
C19 | C18 | N17 | H13 | 153.6° | 5.3° |
C18 | C19 | C20 | H15 | 179.6° | 180.0° |
N23 | C22 | C21 | H16 | 180.0° | 179.8° |
N23 | C22 | C21 | C20 | 0.0° | 0.2° |
N23 | C22 | C21 | C24 | 179.6° | 179.8° |
C19 | C20 | C21 | C22 | 0.0° | 0.0° |
C19 | C20 | C21 | H15 | 180.0° | 179.9° |
C19 | C20 | C21 | C24 | 179.7° | 180.0° |
C22 | C21 | C20 | C24 | 179.6° | 180.0° |
C22 | C21 | C24 | O25 | 22.1° | 180.0° |
C22 | C21 | C24 | O26 | 158.9° | 0.0° |
C22 | C21 | C20 | H15 | 180.0° | 180.0° |
C20 | C21 | C24 | O25 | 157.5° | 0.0° |
C20 | C21 | C24 | O26 | 21.5° | 180.0° |
C21 | C20 | C19 | H14 | 179.6° | 180.0° |
C20 | C21 | C22 | H16 | 179.9° | 180.0° |
C21 | C24 | O25 | O26 | 179.0° | 180.0° |
C24 | C21 | C20 | H15 | 0.3° | 0.1° |
C24 | C21 | C22 | H16 | 0.4° | 0.0° |
C21 | C24 | O26 | H17 | 179.0° | 180.0° |
O25 | C24 | O26 | H17 | 0.0° | 0.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H1 | C01 | C02 | H4 | 59.7° | 60.1° |
H1 | C01 | C02 | H5 | 59.7° | 60.0° |
H2 | C01 | C02 | H4 | 60.3° | 59.9° |
H2 | C01 | C02 | H5 | 179.7° | 180.0° |
H3 | C01 | C02 | H4 | 179.7° | 180.0° |
H3 | C01 | C02 | H5 | 60.3° | 59.9° |
H6 | C04 | C05 | H7 | 0.7° | 0.1° |
H8 | C07 | C08 | H9 | 0.9° | 0.0° |
H14 | C19 | C20 | H15 | 0.4° | 0.0° |
H18 | C28 | C29 | H19 | 0.6° | 0.2° |
H20 | C33 | H21 | H22 | 120.0° | 120.0° |