U0J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C03 | doub | 0.00Å | 1.34Å | |
C01 | N35 | sing | 0.00Å | 1.36Å | |
C03 | N36 | sing | 0.00Å | 1.37Å | |
C05 | N35 | sing | 0.00Å | 1.47Å | |
C09 | C12 | sing | 0.00Å | 1.50Å | |
C09 | N36 | sing | 0.00Å | 1.45Å | |
C12 | C13 | doub | 0.00Å | 1.43Å | Aromatic |
C12 | C34 | sing | 0.00Å | 1.43Å | Aromatic |
C13 | C14 | sing | 0.00Å | 1.43Å | Aromatic |
C13 | C22 | sing | 0.00Å | 1.44Å | Aromatic |
C14 | C16 | doub | 0.00Å | 1.36Å | Aromatic |
C16 | C18 | sing | 0.00Å | 1.40Å | Aromatic |
C18 | C20 | doub | 0.00Å | 1.35Å | Aromatic |
C20 | C22 | sing | 0.00Å | 1.41Å | Aromatic |
C22 | C23 | doub | 0.00Å | 1.39Å | Aromatic |
C23 | C25 | sing | 0.00Å | 1.38Å | Aromatic |
C25 | C26 | doub | 0.00Å | 1.42Å | Aromatic |
C25 | C34 | sing | 0.00Å | 1.46Å | Aromatic |
C26 | C28 | sing | 0.00Å | 1.35Å | Aromatic |
C28 | C30 | doub | 0.00Å | 1.41Å | Aromatic |
C30 | C32 | sing | 0.00Å | 1.35Å | Aromatic |
C32 | C34 | doub | 0.00Å | 1.43Å | Aromatic |
N35 | C43 | sing | 0.00Å | 1.31Å | |
N36 | C43 | sing | 0.00Å | 1.35Å | |
RU39 | C43 | sing | 0.00Å | 2.31Å | |
RU39 | CL37 | sing | 0.00Å | 2.42Å | |
RU39 | CL38 | sing | 0.00Å | 2.44Å | |
C01 | H1 | sing | 0.00Å | 1.08Å | |
C03 | H2 | sing | 0.00Å | 1.08Å | |
C05 | H3 | sing | 0.00Å | 1.10Å | |
C05 | H4 | sing | 0.00Å | 1.10Å | |
C05 | H5 | sing | 0.00Å | 1.10Å | |
C09 | H6 | sing | 0.00Å | 1.10Å | |
C09 | H7 | sing | 0.00Å | 1.10Å | |
C14 | H8 | sing | 0.00Å | 1.08Å | |
C16 | H9 | sing | 0.00Å | 1.08Å | |
C18 | H10 | sing | 0.00Å | 1.08Å | |
C20 | H11 | sing | 0.00Å | 1.08Å | |
C23 | H12 | sing | 0.00Å | 1.08Å | |
C26 | H13 | sing | 0.00Å | 1.08Å | |
C28 | H14 | sing | 0.00Å | 1.08Å | |
C30 | H15 | sing | 0.00Å | 1.08Å | |
C32 | H16 | sing | 0.00Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | C01 | N35 | 108.9° | 90.0° |
C01 | C03 | N36 | 107.0° | 90.0° |
C03 | C01 | H1 | 125.6° | 90.0° |
C01 | C03 | H2 | 126.5° | 90.0° |
C01 | N35 | C05 | 124.9° | 90.0° |
C01 | N35 | C43 | 107.1° | 90.0° |
N35 | C01 | H1 | 125.5° | 90.0° |
C03 | N36 | C09 | 130.8° | 90.0° |
C03 | N36 | C43 | 106.6° | 90.0° |
N36 | C03 | H2 | 126.6° | 90.0° |
C05 | N35 | C43 | 128.1° | 90.0° |
N35 | C05 | H3 | 109.5° | 90.0° |
N35 | C05 | H4 | 109.5° | 90.0° |
N35 | C05 | H5 | 109.5° | 90.0° |
C12 | C09 | N36 | 112.9° | 90.0° |
C09 | C12 | C13 | 119.5° | 90.0° |
C09 | C12 | C34 | 119.8° | 90.0° |
C12 | C09 | H6 | 108.6° | 90.0° |
C12 | C09 | H7 | 108.6° | 90.0° |
C09 | N36 | C43 | 122.6° | 90.0° |
N36 | C09 | H6 | 108.6° | 90.0° |
N36 | C09 | H7 | 108.6° | 90.0° |
C13 | C12 | C34 | 120.8° | 90.0° |
C12 | C13 | C14 | 125.2° | 90.0° |
C12 | C13 | C22 | 119.2° | 90.0° |
C12 | C34 | C25 | 117.5° | 90.0° |
C12 | C34 | C32 | 125.7° | 90.0° |
C14 | C13 | C22 | 115.5° | 90.0° |
C13 | C14 | C16 | 122.6° | 90.0° |
C13 | C14 | H8 | 118.7° | 90.0° |
C13 | C22 | C20 | 119.8° | 90.0° |
C13 | C22 | C23 | 119.9° | 90.0° |
C14 | C16 | C18 | 120.6° | 90.0° |
C16 | C14 | H8 | 118.7° | 90.0° |
C14 | C16 | H9 | 119.7° | 90.0° |
C16 | C18 | C20 | 119.9° | 90.0° |
C18 | C16 | H9 | 119.7° | 90.0° |
C16 | C18 | H10 | 120.0° | 90.0° |
C18 | C20 | C22 | 121.5° | 90.0° |
C20 | C18 | H10 | 120.1° | 90.0° |
C18 | C20 | H11 | 119.2° | 90.0° |
C20 | C22 | C23 | 120.3° | 90.0° |
C22 | C20 | H11 | 119.3° | 90.0° |
C22 | C23 | C25 | 121.6° | 90.0° |
C22 | C23 | H12 | 119.2° | 90.0° |
C23 | C25 | C26 | 119.5° | 90.0° |
C23 | C25 | C34 | 121.1° | 90.0° |
C25 | C23 | H12 | 119.2° | 90.0° |
C26 | C25 | C34 | 119.4° | 90.0° |
C25 | C26 | C28 | 120.4° | 90.0° |
C25 | C26 | H13 | 119.8° | 90.0° |
C25 | C34 | C32 | 116.8° | 90.0° |
C26 | C28 | C30 | 121.1° | 90.0° |
C28 | C26 | H13 | 119.8° | 90.0° |
C26 | C28 | H14 | 119.5° | 90.0° |
C28 | C30 | C32 | 121.2° | 90.0° |
C30 | C28 | H14 | 119.5° | 90.0° |
C28 | C30 | H15 | 119.4° | 90.0° |
C30 | C32 | C34 | 121.1° | 90.0° |
C32 | C30 | H15 | 119.4° | 90.0° |
C30 | C32 | H16 | 119.4° | 90.0° |
C34 | C32 | H16 | 119.5° | 90.0° |
N35 | C43 | N36 | 110.5° | 90.0° |
N35 | C43 | RU39 | 123.8° | 90.0° |
N36 | C43 | RU39 | 125.7° | 90.0° |
C43 | RU39 | CL37 | 87.1° | 90.0° |
C43 | RU39 | CL38 | 93.7° | 90.0° |
CL37 | RU39 | CL38 | 80.2° | 90.0° |
H3 | C05 | H4 | 109.4° | 90.0° |
H3 | C05 | H5 | 109.5° | 90.0° |
H4 | C05 | H5 | 109.5° | 90.0° |
H6 | C09 | H7 | 109.5° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | C01 | N35 | H1 | 180.0° | 90.0° |
C01 | C03 | N36 | H2 | 180.0° | 90.0° |
C03 | C01 | N35 | C05 | 179.1° | 90.0° |
C01 | C03 | N36 | C09 | 179.3° | 90.0° |
C03 | C01 | N35 | C43 | 0.3° | 90.0° |
C01 | C03 | N36 | C43 | 1.8° | 90.0° |
N35 | C01 | C03 | N36 | 0.9° | 90.0° |
C01 | N35 | C05 | C43 | 178.5° | 90.0° |
C01 | N35 | C43 | N36 | 1.5° | 90.0° |
C01 | N35 | C43 | RU39 | 179.3° | 90.0° |
N35 | C01 | C03 | H2 | 179.1° | 90.0° |
C01 | N35 | C05 | H3 | 180.0° | 90.0° |
C01 | N35 | C05 | H4 | 60.0° | 90.0° |
C01 | N35 | C05 | H5 | 60.0° | 90.0° |
C03 | N36 | C09 | C12 | 1.3° | 90.0° |
C03 | N36 | C09 | C43 | 178.8° | 90.0° |
C03 | N36 | C43 | N35 | 2.1° | 90.0° |
C03 | N36 | C43 | RU39 | 179.8° | 90.0° |
N36 | C03 | C01 | H1 | 179.1° | 90.0° |
C03 | N36 | C09 | H6 | 119.3° | 90.0° |
C03 | N36 | C09 | H7 | 121.8° | 90.0° |
C05 | N35 | C43 | N36 | 179.8° | 90.0° |
C05 | N35 | C43 | RU39 | 2.0° | 90.0° |
C05 | N35 | C01 | H1 | 0.9° | 90.0° |
N35 | C05 | H3 | H4 | 120.0° | 90.0° |
N35 | C05 | H3 | H5 | 120.0° | 90.0° |
N35 | C05 | H4 | H5 | 120.0° | 90.0° |
C12 | C09 | N36 | H6 | 120.5° | 90.0° |
C12 | C09 | N36 | H7 | 120.5° | 90.0° |
C09 | C12 | C13 | C34 | 179.9° | 90.0° |
C09 | C12 | C13 | C14 | 2.6° | 90.0° |
C09 | C12 | C13 | C22 | 179.4° | 90.0° |
C09 | C12 | C34 | C25 | 177.9° | 90.0° |
C09 | C12 | C34 | C32 | 1.7° | 90.0° |
C12 | C09 | N36 | C43 | 177.5° | 90.0° |
C12 | C09 | H6 | H7 | 118.4° | 90.0° |
N36 | C09 | C12 | C13 | 76.5° | 90.0° |
N36 | C09 | C12 | C34 | 103.6° | 90.0° |
C09 | N36 | C43 | N35 | 178.9° | 90.0° |
C09 | N36 | C43 | RU39 | 1.1° | 90.0° |
C09 | N36 | C03 | H2 | 0.7° | 90.0° |
N36 | C09 | H6 | H7 | 118.4° | 90.0° |
C12 | C13 | C14 | C22 | 178.1° | 90.0° |
C12 | C13 | C14 | C16 | 177.9° | 90.0° |
C12 | C13 | C22 | C20 | 178.6° | 90.0° |
C12 | C13 | C22 | C23 | 0.1° | 90.0° |
C13 | C12 | C34 | C25 | 2.1° | 90.0° |
C13 | C12 | C34 | C32 | 178.2° | 90.0° |
C13 | C12 | C09 | H6 | 44.0° | 90.0° |
C13 | C12 | C09 | H7 | 163.0° | 90.0° |
C12 | C13 | C14 | H8 | 2.1° | 90.0° |
C34 | C12 | C13 | C14 | 177.5° | 90.0° |
C34 | C12 | C13 | C22 | 0.5° | 90.0° |
C12 | C34 | C25 | C23 | 3.3° | 90.0° |
C12 | C34 | C25 | C26 | 179.2° | 90.0° |
C12 | C34 | C25 | C32 | 176.5° | 90.0° |
C12 | C34 | C32 | C30 | 178.7° | 90.0° |
C34 | C12 | C09 | H6 | 135.9° | 90.0° |
C34 | C12 | C09 | H7 | 16.9° | 90.0° |
C12 | C34 | C32 | H16 | 1.3° | 90.0° |
C13 | C14 | C16 | H8 | 180.0° | 90.0° |
C13 | C14 | C16 | C18 | 1.2° | 90.0° |
C14 | C13 | C22 | C20 | 0.4° | 90.0° |
C14 | C13 | C22 | C23 | 178.1° | 90.0° |
C13 | C14 | C16 | H9 | 178.8° | 90.0° |
C22 | C13 | C14 | C16 | 0.2° | 90.0° |
C13 | C22 | C20 | C18 | 0.2° | 90.0° |
C13 | C22 | C20 | C23 | 178.5° | 90.0° |
C13 | C22 | C23 | C25 | 1.3° | 90.0° |
C22 | C13 | C14 | H8 | 179.9° | 90.0° |
C13 | C22 | C20 | H11 | 179.8° | 90.0° |
C13 | C22 | C23 | H12 | 178.7° | 90.0° |
C14 | C16 | C18 | H9 | 180.0° | 90.0° |
C14 | C16 | C18 | C20 | 1.8° | 90.0° |
C14 | C16 | C18 | H10 | 178.2° | 90.0° |
C16 | C18 | C20 | H10 | 180.0° | 90.0° |
C16 | C18 | C20 | C22 | 1.2° | 90.0° |
C18 | C16 | C14 | H8 | 178.8° | 90.0° |
C16 | C18 | C20 | H11 | 178.8° | 90.0° |
C18 | C20 | C22 | H11 | 180.0° | 90.0° |
C18 | C20 | C22 | C23 | 178.7° | 90.0° |
C20 | C18 | C16 | H9 | 178.3° | 90.0° |
C20 | C22 | C23 | C25 | 179.8° | 90.0° |
C22 | C20 | C18 | H10 | 178.8° | 90.0° |
C20 | C22 | C23 | H12 | 0.2° | 90.0° |
C22 | C23 | C25 | H12 | 180.0° | 90.0° |
C22 | C23 | C25 | C26 | 179.6° | 90.0° |
C22 | C23 | C25 | C34 | 2.9° | 90.0° |
C23 | C22 | C20 | H11 | 1.3° | 90.0° |
C23 | C25 | C26 | C34 | 177.5° | 90.0° |
C23 | C25 | C26 | C28 | 178.6° | 90.0° |
C23 | C25 | C34 | C32 | 179.8° | 90.0° |
C23 | C25 | C26 | H13 | 1.4° | 90.0° |
C25 | C26 | C28 | H13 | 180.0° | 90.0° |
C25 | C26 | C28 | C30 | 1.0° | 90.0° |
C26 | C25 | C34 | C32 | 2.7° | 90.0° |
C26 | C25 | C23 | H12 | 0.4° | 90.0° |
C25 | C26 | C28 | H14 | 179.0° | 90.0° |
C34 | C25 | C26 | C28 | 1.0° | 90.0° |
C25 | C34 | C32 | C30 | 2.6° | 90.0° |
C34 | C25 | C23 | H12 | 177.1° | 90.0° |
C34 | C25 | C26 | H13 | 178.9° | 90.0° |
C25 | C34 | C32 | H16 | 177.4° | 90.0° |
C26 | C28 | C30 | H14 | 180.0° | 90.0° |
C26 | C28 | C30 | C32 | 1.2° | 90.0° |
C26 | C28 | C30 | H15 | 178.8° | 90.0° |
C28 | C30 | C32 | H15 | 180.0° | 90.0° |
C28 | C30 | C32 | C34 | 0.7° | 90.0° |
C30 | C28 | C26 | H13 | 179.1° | 90.0° |
C28 | C30 | C32 | H16 | 179.3° | 90.0° |
C30 | C32 | C34 | H16 | 180.0° | 90.0° |
C32 | C30 | C28 | H14 | 178.7° | 90.0° |
C34 | C32 | C30 | H15 | 179.3° | 90.0° |
N35 | C43 | N36 | RU39 | 177.8° | 90.0° |
N35 | C43 | RU39 | CL37 | 117.7° | 90.0° |
N35 | C43 | RU39 | CL38 | 37.7° | 90.0° |
C43 | N35 | C01 | H1 | 179.7° | 90.0° |
C43 | N35 | C05 | H3 | 1.5° | 90.0° |
C43 | N35 | C05 | H4 | 118.5° | 90.0° |
C43 | N35 | C05 | H5 | 121.5° | 90.0° |
N36 | C43 | RU39 | CL37 | 64.8° | 90.0° |
N36 | C43 | RU39 | CL38 | 144.8° | 90.0° |
C43 | N36 | C03 | H2 | 178.2° | 90.0° |
C43 | N36 | C09 | H6 | 61.9° | 90.0° |
C43 | N36 | C09 | H7 | 57.0° | 90.0° |
C43 | RU39 | CL37 | CL38 | 94.2° | 90.0° |
H1 | C01 | C03 | H2 | 0.9° | 90.0° |
H3 | C05 | H4 | H5 | 120.0° | 90.0° |
H8 | C14 | C16 | H9 | 1.2° | 90.0° |
H9 | C16 | C18 | H10 | 1.7° | 90.0° |
H10 | C18 | C20 | H11 | 1.2° | 90.0° |
H13 | C26 | C28 | H14 | 1.0° | 90.0° |
H14 | C28 | C30 | H15 | 1.2° | 90.0° |
H15 | C30 | C32 | H16 | 0.7° | 90.0° |