2RN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
O24 | C20 | sing | 1.36Å | 1.41Å | |
C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C04 | C07 | sing | 1.48Å | 1.55Å | |
C04 | C03 | doub | 1.40Å | 1.42Å | Aromatic |
N08 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
N08 | C09 | sing | 1.37Å | 1.33Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
C23 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
C18 | C09 | sing | 1.48Å | 1.50Å | |
C07 | N11 | doub | 1.31Å | 1.36Å | Aromatic |
C09 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
N11 | C10 | sing | 1.34Å | 1.31Å | Aromatic |
C10 | C12 | sing | 1.48Å | 1.53Å | |
C12 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
C16 | N15 | doub | 1.32Å | 1.33Å | Aromatic |
C14 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C02 | H2 | sing | 1.08Å | 1.08Å | |
C03 | H3 | sing | 1.08Å | 1.08Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
N08 | H6 | sing | 0.97Å | 1.00Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C21 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
O24 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C05 | C06 | C01 | 119.8° | 120.2° |
C06 | C05 | C04 | 119.2° | 119.8° |
C06 | C05 | H4 | 120.4° | 120.1° |
C05 | C06 | H5 | 120.1° | 120.0° |
C06 | C01 | C02 | 120.6° | 120.2° |
C06 | C01 | H1 | 119.7° | 119.9° |
C01 | C06 | H5 | 120.1° | 119.9° |
C05 | C04 | C07 | 119.8° | 120.1° |
C05 | C04 | C03 | 121.2° | 119.7° |
C04 | C05 | H4 | 120.4° | 120.1° |
C01 | C02 | C03 | 120.0° | 120.2° |
C02 | C01 | H1 | 119.7° | 119.9° |
C01 | C02 | H2 | 120.0° | 119.9° |
O24 | C20 | C21 | 120.1° | 119.9° |
O24 | C20 | C19 | 119.4° | 120.0° |
C20 | O24 | H16 | 109.5° | 114.0° |
C20 | C21 | C22 | 119.9° | 120.2° |
C21 | C20 | C19 | 120.4° | 120.1° |
C20 | C21 | H13 | 120.0° | 119.9° |
C21 | C22 | C23 | 119.9° | 120.2° |
C22 | C21 | H13 | 120.1° | 119.9° |
C21 | C22 | H14 | 120.0° | 119.9° |
C20 | C19 | C18 | 119.4° | 119.8° |
C20 | C19 | H12 | 120.3° | 120.1° |
C07 | C04 | C03 | 119.0° | 120.1° |
C04 | C07 | N08 | 126.0° | 125.4° |
C04 | C07 | N11 | 125.4° | 125.5° |
C04 | C03 | C02 | 119.2° | 119.8° |
C04 | C03 | H3 | 120.4° | 120.1° |
C07 | N08 | C09 | 107.4° | 107.2° |
N08 | C07 | N11 | 108.6° | 109.1° |
C07 | N08 | H6 | 126.3° | 126.4° |
N08 | C09 | C18 | 122.5° | 126.8° |
N08 | C09 | C10 | 107.9° | 106.4° |
C09 | N08 | H6 | 126.3° | 126.4° |
C03 | C02 | H2 | 120.0° | 119.9° |
C02 | C03 | H3 | 120.4° | 120.1° |
C22 | C23 | C18 | 119.5° | 120.0° |
C23 | C22 | H14 | 120.0° | 119.9° |
C22 | C23 | H15 | 120.3° | 120.0° |
C19 | C18 | C23 | 120.9° | 119.7° |
C19 | C18 | C09 | 118.0° | 120.1° |
C18 | C19 | H12 | 120.3° | 120.1° |
C23 | C18 | C09 | 121.1° | 120.1° |
C18 | C23 | H15 | 120.2° | 120.0° |
C18 | C09 | C10 | 129.5° | 126.7° |
C07 | N11 | C10 | 108.1° | 109.5° |
C09 | C10 | N11 | 107.9° | 107.7° |
C09 | C10 | C12 | 129.4° | 126.2° |
N11 | C10 | C12 | 122.7° | 126.1° |
C10 | C12 | C17 | 119.3° | 120.9° |
C10 | C12 | C13 | 123.3° | 120.9° |
C17 | C12 | C13 | 117.5° | 118.2° |
C12 | C17 | C16 | 120.2° | 119.0° |
C12 | C17 | H11 | 119.9° | 120.4° |
C12 | C13 | C14 | 119.0° | 119.0° |
C12 | C13 | H8 | 120.5° | 120.5° |
C17 | C16 | N15 | 119.9° | 120.9° |
C17 | C16 | H10 | 120.0° | 119.6° |
C16 | C17 | H11 | 119.9° | 120.5° |
C13 | C14 | N15 | 120.9° | 121.0° |
C14 | C13 | H8 | 120.5° | 120.5° |
C13 | C14 | H9 | 119.6° | 119.5° |
C16 | N15 | C14 | 122.6° | 122.0° |
N15 | C16 | H10 | 120.1° | 119.5° |
N15 | C14 | H9 | 119.5° | 119.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C05 | C06 | C01 | H5 | 180.0° | 179.4° |
C06 | C05 | C04 | H4 | 180.0° | 179.8° |
C05 | C06 | C01 | C02 | 0.2° | 0.6° |
C06 | C05 | C04 | C07 | 179.9° | 179.8° |
C06 | C05 | C04 | C03 | 0.3° | 0.2° |
C05 | C06 | C01 | H1 | 179.8° | 179.7° |
C01 | C06 | C05 | C04 | 0.1° | 0.5° |
C06 | C01 | C02 | H1 | 180.0° | 179.7° |
C06 | C01 | C02 | C03 | 0.3° | 0.4° |
C06 | C01 | C02 | H2 | 179.7° | 179.7° |
C01 | C06 | C05 | H4 | 180.0° | 179.7° |
C05 | C04 | C07 | C03 | 179.8° | 180.0° |
C05 | C04 | C07 | N08 | 7.6° | 0.3° |
C05 | C04 | C03 | C02 | 0.2° | 0.0° |
C05 | C04 | C07 | N11 | 171.6° | 179.9° |
C05 | C04 | C03 | H3 | 179.8° | 180.0° |
C04 | C05 | C06 | H5 | 179.9° | 180.0° |
C01 | C02 | C03 | C04 | 0.1° | 0.1° |
C01 | C02 | C03 | H2 | 180.0° | 179.9° |
C01 | C02 | C03 | H3 | 179.9° | 180.0° |
C02 | C01 | C06 | H5 | 179.7° | 180.0° |
O24 | C20 | C21 | C19 | 179.7° | 180.0° |
O24 | C20 | C21 | C22 | 179.9° | 180.0° |
O24 | C20 | C19 | C18 | 179.4° | 179.9° |
O24 | C20 | C19 | H12 | 0.6° | 0.0° |
O24 | C20 | C21 | H13 | 0.1° | 0.1° |
C20 | C21 | C22 | H13 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.5° | 0.2° |
C21 | C20 | C19 | C18 | 0.2° | 0.0° |
C21 | C20 | C19 | H12 | 179.7° | 179.9° |
C20 | C21 | C22 | H14 | 179.6° | 179.9° |
C21 | C20 | O24 | H16 | 180.0° | 90.0° |
C22 | C21 | C20 | C19 | 0.4° | 0.0° |
C21 | C22 | C23 | H14 | 180.0° | 179.8° |
C21 | C22 | C23 | C18 | 0.2° | 0.5° |
C21 | C22 | C23 | H15 | 179.9° | 179.9° |
C20 | C19 | C18 | H12 | 180.0° | 179.9° |
C20 | C19 | C18 | C23 | 0.9° | 0.3° |
C20 | C19 | C18 | C09 | 179.4° | 180.0° |
C19 | C20 | C21 | H13 | 179.5° | 180.0° |
C19 | C20 | O24 | H16 | 0.4° | 90.0° |
C04 | C07 | N08 | N11 | 179.3° | 179.7° |
C04 | C07 | N08 | C09 | 180.0° | 179.9° |
C07 | C04 | C03 | C02 | 179.9° | 180.0° |
C04 | C07 | N11 | C10 | 179.8° | 179.8° |
C07 | C04 | C03 | H3 | 0.1° | 0.0° |
C07 | C04 | C05 | H4 | 0.1° | 0.0° |
C04 | C07 | N08 | H6 | 0.0° | 0.0° |
C03 | C04 | C07 | N08 | 172.2° | 179.7° |
C04 | C03 | C02 | H3 | 180.0° | 179.9° |
C03 | C04 | C07 | N11 | 8.6° | 0.1° |
C04 | C03 | C02 | H2 | 179.9° | 180.0° |
C03 | C04 | C05 | H4 | 179.7° | 180.0° |
C07 | N08 | C09 | H6 | 180.0° | 180.0° |
C07 | N08 | C09 | C18 | 179.8° | 180.0° |
C07 | N08 | C09 | C10 | 0.6° | 0.0° |
N08 | C07 | N11 | C10 | 0.5° | 0.5° |
N08 | C09 | C18 | C19 | 51.6° | 132.6° |
N08 | C09 | C18 | C23 | 126.9° | 47.1° |
N08 | C09 | C18 | C10 | 179.0° | 179.9° |
C09 | N08 | C07 | N11 | 0.7° | 0.3° |
N08 | C09 | C10 | N11 | 0.3° | 0.3° |
N08 | C09 | C10 | C12 | 179.8° | 180.0° |
C03 | C02 | C01 | H1 | 179.7° | 180.0° |
C22 | C23 | C18 | C19 | 0.8° | 0.5° |
C22 | C23 | C18 | H15 | 180.0° | 179.5° |
C22 | C23 | C18 | C09 | 179.3° | 179.8° |
C23 | C22 | C21 | H13 | 179.5° | 179.7° |
C19 | C18 | C23 | C09 | 178.5° | 179.7° |
C19 | C18 | C09 | C10 | 127.4° | 47.3° |
C19 | C18 | C23 | H15 | 179.2° | 179.9° |
C23 | C18 | C09 | C10 | 54.1° | 133.0° |
C23 | C18 | C19 | H12 | 179.1° | 179.8° |
C18 | C23 | C22 | H14 | 179.8° | 179.6° |
C18 | C09 | C10 | N11 | 179.5° | 179.7° |
C18 | C09 | C10 | C12 | 0.7° | 0.0° |
C18 | C09 | N08 | H6 | 0.2° | 0.1° |
C09 | C18 | C19 | H12 | 0.6° | 0.1° |
C09 | C18 | C23 | H15 | 0.7° | 0.2° |
C07 | N11 | C10 | C09 | 0.1° | 0.5° |
C07 | N11 | C10 | C12 | 179.8° | 179.8° |
N11 | C07 | N08 | H6 | 179.3° | 179.7° |
C09 | C10 | N11 | C12 | 179.9° | 179.7° |
C09 | C10 | C12 | C17 | 149.0° | 138.1° |
C09 | C10 | C12 | C13 | 31.8° | 42.2° |
C10 | C09 | N08 | H6 | 179.4° | 180.0° |
N11 | C10 | C12 | C17 | 30.9° | 42.2° |
N11 | C10 | C12 | C13 | 148.4° | 137.5° |
C10 | C12 | C17 | C13 | 179.3° | 179.7° |
C10 | C12 | C17 | C16 | 179.9° | 179.8° |
C10 | C12 | C13 | C14 | 179.7° | 180.0° |
C10 | C12 | C13 | H8 | 0.3° | 0.1° |
C10 | C12 | C17 | H11 | 0.1° | 0.0° |
C12 | C17 | C16 | H11 | 180.0° | 179.8° |
C17 | C12 | C13 | C14 | 0.4° | 0.3° |
C12 | C17 | C16 | N15 | 0.6° | 0.5° |
C17 | C12 | C13 | H8 | 179.6° | 179.8° |
C12 | C17 | C16 | H10 | 179.4° | 179.8° |
C13 | C12 | C17 | C16 | 0.6° | 0.5° |
C12 | C13 | C14 | H8 | 180.0° | 179.9° |
C12 | C13 | C14 | N15 | 0.2° | 0.0° |
C12 | C13 | C14 | H9 | 179.8° | 180.0° |
C13 | C12 | C17 | H11 | 179.4° | 179.7° |
C17 | C16 | N15 | H10 | 180.0° | 179.7° |
C17 | C16 | N15 | C14 | 0.4° | 0.3° |
C13 | C14 | N15 | C16 | 0.2° | 0.0° |
C13 | C14 | N15 | H9 | 180.0° | 180.0° |
C16 | N15 | C14 | H9 | 179.8° | 180.0° |
N15 | C16 | C17 | H11 | 179.4° | 179.7° |
N15 | C14 | C13 | H8 | 179.8° | 180.0° |
C14 | N15 | C16 | H10 | 179.6° | 180.0° |
H1 | C01 | C02 | H2 | 0.3° | 0.0° |
H1 | C01 | C06 | H5 | 0.2° | 0.3° |
H2 | C02 | C03 | H3 | 0.1° | 0.0° |
H4 | C05 | C06 | H5 | 0.0° | 0.2° |
H8 | C13 | C14 | H9 | 0.2° | 0.0° |
H10 | C16 | C17 | H11 | 0.6° | 0.0° |
H13 | C21 | C22 | H14 | 0.5° | 0.1° |
H14 | C22 | C23 | H15 | 0.2° | 0.1° |