R0G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | doub | 1.38Å | 1.45Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
C09 | C10 | sing | 1.51Å | 1.52Å | |
C09 | C08 | sing | 1.54Å | 1.57Å | |
N01 | C02 | sing | 1.47Å | 1.55Å | |
C10 | C15 | doub | 1.38Å | 1.48Å | Aromatic |
C02 | C06 | sing | 1.53Å | 1.56Å | |
C02 | C03 | sing | 1.53Å | 1.50Å | |
C06 | N07 | sing | 1.47Å | 1.46Å | |
C13 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
N07 | C08 | sing | 1.47Å | 1.46Å | |
N07 | C05 | sing | 1.47Å | 1.48Å | |
C15 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.62Å | |
C08 | C16 | sing | 1.54Å | 1.56Å | |
C03 | C04 | sing | 1.53Å | 1.50Å | |
C16 | O17 | sing | 1.43Å | 1.43Å | |
C04 | C05 | sing | 1.53Å | 1.55Å | |
O17 | C18 | sing | 1.36Å | 1.41Å | |
C19 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C20 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
C21 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.43Å | 1.56Å | |
C22 | N23 | trip | 1.14Å | 1.17Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C24 | H3 | sing | 1.08Å | 1.08Å | |
C02 | 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 | |
C05 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.09Å | 1.10Å | |
C09 | H15 | sing | 1.09Å | 1.10Å | |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C12 | H17 | sing | 1.08Å | 1.08Å | |
C14 | H18 | sing | 1.08Å | 1.08Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
N01 | H22 | sing | 1.01Å | 1.00Å | |
N01 | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C10 | 120.0° | 120.2° |
C11 | C12 | C13 | 120.6° | 119.9° |
C12 | C11 | H16 | 120.0° | 119.9° |
C11 | C12 | H17 | 119.7° | 120.0° |
C11 | C10 | C09 | 132.3° | 130.4° |
C11 | C10 | C15 | 119.0° | 119.9° |
C10 | C11 | H16 | 120.0° | 119.9° |
C12 | C13 | C14 | 120.5° | 119.9° |
C12 | C13 | H1 | 119.7° | 120.0° |
C13 | C12 | H17 | 119.7° | 120.0° |
C10 | C09 | C08 | 105.0° | 105.2° |
C09 | C10 | C15 | 108.7° | 109.8° |
C10 | C09 | H14 | 110.6° | 110.3° |
C10 | C09 | H15 | 110.6° | 110.4° |
C09 | C08 | N07 | 104.6° | 111.0° |
C09 | C08 | C16 | 107.3° | 102.4° |
C09 | C08 | H13 | 111.5° | 110.9° |
C08 | C09 | H14 | 110.6° | 110.2° |
C08 | C09 | H15 | 110.6° | 110.3° |
N01 | C02 | C06 | 109.4° | 109.5° |
N01 | C02 | C03 | 107.2° | 109.5° |
N01 | C02 | H4 | 109.5° | 109.5° |
C02 | N01 | H22 | 109.5° | 111.0° |
C02 | N01 | H23 | 109.5° | 111.0° |
C10 | C15 | C14 | 121.1° | 119.8° |
C10 | C15 | C16 | 110.1° | 109.8° |
C06 | C02 | C03 | 111.2° | 109.3° |
C02 | C06 | N07 | 114.3° | 109.5° |
C06 | C02 | H4 | 109.3° | 109.5° |
C02 | C06 | H11 | 108.3° | 109.5° |
C02 | C06 | H12 | 108.3° | 109.5° |
C02 | C03 | C04 | 110.1° | 109.2° |
C03 | C02 | H4 | 110.1° | 109.6° |
C02 | C03 | H5 | 109.3° | 109.6° |
C02 | C03 | H6 | 109.3° | 109.5° |
C06 | N07 | C08 | 108.4° | 111.0° |
C06 | N07 | C05 | 109.5° | 111.2° |
N07 | C06 | H11 | 108.2° | 109.4° |
N07 | C06 | H12 | 108.3° | 109.5° |
C13 | C14 | C15 | 118.9° | 120.2° |
C14 | C13 | H1 | 119.8° | 120.0° |
C13 | C14 | H18 | 120.5° | 119.9° |
C08 | N07 | C05 | 115.1° | 111.0° |
N07 | C08 | C16 | 108.3° | 110.8° |
N07 | C08 | H13 | 113.1° | 110.7° |
N07 | C05 | C04 | 118.9° | 109.5° |
N07 | C05 | H9 | 107.0° | 109.5° |
N07 | C05 | H10 | 107.0° | 109.5° |
C14 | C15 | C16 | 128.9° | 130.4° |
C15 | C14 | H18 | 120.6° | 119.8° |
C15 | C16 | C08 | 100.7° | 105.2° |
C15 | C16 | O17 | 113.8° | 110.3° |
C15 | C16 | H19 | 111.0° | 110.3° |
C08 | C16 | O17 | 104.8° | 110.3° |
C16 | C08 | H13 | 111.7° | 110.8° |
C08 | C16 | H19 | 111.7° | 110.3° |
C03 | C04 | C05 | 114.4° | 109.3° |
C04 | C03 | H5 | 109.3° | 109.5° |
C04 | C03 | H6 | 109.3° | 109.5° |
C03 | C04 | H7 | 108.2° | 109.6° |
C03 | C04 | H8 | 108.2° | 109.5° |
C16 | O17 | C18 | 115.6° | 117.0° |
O17 | C16 | H19 | 113.9° | 110.3° |
C05 | C04 | H7 | 108.2° | 109.5° |
C05 | C04 | H8 | 108.2° | 109.5° |
C04 | C05 | H9 | 107.1° | 109.4° |
C04 | C05 | H10 | 107.1° | 109.5° |
O17 | C18 | C19 | 122.6° | 119.9° |
O17 | C18 | C25 | 119.0° | 119.9° |
C18 | C19 | C20 | 119.9° | 120.1° |
C19 | C18 | C25 | 118.4° | 120.1° |
C18 | C19 | H20 | 120.1° | 119.9° |
C19 | C20 | C21 | 123.6° | 119.9° |
C19 | C20 | H2 | 118.2° | 120.1° |
C20 | C19 | H20 | 120.1° | 120.0° |
C18 | C25 | C24 | 120.4° | 120.1° |
C18 | C25 | H21 | 119.8° | 119.9° |
C20 | C21 | C24 | 115.3° | 119.8° |
C20 | C21 | C22 | 125.0° | 120.1° |
C21 | C20 | H2 | 118.2° | 120.0° |
C25 | C24 | C21 | 122.5° | 119.9° |
C25 | C24 | H3 | 118.8° | 120.0° |
C24 | C25 | H21 | 119.8° | 120.0° |
C24 | C21 | C22 | 119.7° | 120.1° |
C21 | C24 | H3 | 118.8° | 120.1° |
C21 | C22 | N23 | 179.9° | 179.9° |
H5 | C03 | H6 | 109.4° | 109.6° |
H7 | C04 | H8 | 109.5° | 109.5° |
H9 | C05 | H10 | 109.5° | 109.4° |
H11 | C06 | H12 | 109.5° | 109.4° |
H14 | C09 | H15 | 109.4° | 110.4° |
H22 | N01 | H23 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C10 | H16 | 180.0° | 179.9° |
C11 | C12 | C13 | H17 | 180.0° | 180.0° |
C12 | C11 | C10 | C09 | 179.8° | 179.7° |
C12 | C11 | C10 | C15 | 0.1° | 0.1° |
C11 | C12 | C13 | C14 | 0.1° | 0.1° |
C11 | C12 | C13 | H1 | 179.9° | 179.8° |
C10 | C11 | C12 | C13 | 0.1° | 0.1° |
C11 | C10 | C09 | C15 | 180.0° | 179.8° |
C11 | C10 | C09 | C08 | 162.9° | 163.1° |
C11 | C10 | C15 | C14 | 0.3° | 0.2° |
C11 | C10 | C15 | C16 | 180.0° | 179.8° |
C11 | C10 | C09 | H14 | 43.6° | 78.1° |
C11 | C10 | C09 | H15 | 77.8° | 44.1° |
C10 | C11 | C12 | H17 | 179.9° | 179.9° |
C12 | C13 | C14 | H1 | 180.0° | 179.7° |
C12 | C13 | C14 | C15 | 0.0° | 0.4° |
C13 | C12 | C11 | H16 | 179.9° | 180.0° |
C12 | C13 | C14 | H18 | 179.9° | 180.0° |
C10 | C09 | C08 | H14 | 119.3° | 118.8° |
C10 | C09 | C08 | H15 | 119.3° | 119.0° |
C10 | C09 | C08 | N07 | 143.4° | 92.0° |
C09 | C10 | C15 | C14 | 179.7° | 180.0° |
C09 | C10 | C15 | C16 | 0.0° | 0.0° |
C10 | C09 | C08 | C16 | 28.5° | 26.3° |
C10 | C09 | C08 | H13 | 94.0° | 144.5° |
C10 | C09 | H14 | H15 | 122.1° | 122.2° |
C09 | C10 | C11 | H16 | 0.2° | 0.2° |
C08 | C09 | C10 | C15 | 17.1° | 17.1° |
C09 | C08 | N07 | C06 | 72.3° | 61.0° |
C09 | C08 | N07 | C16 | 114.2° | 113.1° |
C09 | C08 | N07 | H13 | 121.5° | 123.6° |
C09 | C08 | N07 | C05 | 164.7° | 174.9° |
C09 | C08 | C16 | C15 | 27.1° | 26.3° |
C09 | C08 | C16 | H13 | 122.4° | 118.3° |
C09 | C08 | C16 | O17 | 145.5° | 92.6° |
C08 | C09 | H14 | H15 | 122.0° | 122.1° |
C09 | C08 | C16 | H19 | 90.7° | 145.3° |
N01 | C02 | C06 | C03 | 118.2° | 119.9° |
N01 | C02 | C06 | H4 | 120.0° | 120.1° |
N01 | C02 | C03 | H4 | 119.1° | 120.1° |
N01 | C02 | C06 | N07 | 178.5° | 179.2° |
N01 | C02 | C03 | C04 | 173.7° | 177.6° |
N01 | C02 | C03 | H5 | 53.5° | 57.7° |
N01 | C02 | C03 | H6 | 66.2° | 62.5° |
N01 | C02 | C06 | H11 | 60.8° | 60.9° |
N01 | C02 | C06 | H12 | 57.8° | 59.1° |
C02 | N01 | H22 | H23 | 120.0° | 123.9° |
C10 | C15 | C14 | C13 | 0.3° | 0.4° |
C10 | C15 | C14 | C16 | 179.6° | 180.0° |
C10 | C15 | C16 | C08 | 17.0° | 17.2° |
C10 | C15 | C16 | O17 | 128.6° | 101.7° |
C15 | C10 | C09 | H14 | 136.4° | 101.7° |
C15 | C10 | C09 | H15 | 102.2° | 136.1° |
C15 | C10 | C11 | H16 | 179.9° | 180.0° |
C10 | C15 | C14 | H18 | 179.7° | 180.0° |
C10 | C15 | C16 | H19 | 101.4° | 136.1° |
C06 | C02 | C03 | H4 | 121.3° | 119.9° |
C02 | C06 | N07 | H11 | 120.7° | 120.0° |
C02 | C06 | N07 | H12 | 120.7° | 120.1° |
C02 | C06 | N07 | C08 | 177.6° | 174.2° |
C02 | C06 | N07 | C05 | 51.3° | 61.8° |
C06 | C02 | C03 | C04 | 54.1° | 57.7° |
C06 | C02 | C03 | H5 | 66.0° | 62.2° |
C06 | C02 | C03 | H6 | 174.2° | 177.5° |
C02 | C06 | H11 | H12 | 117.8° | 120.0° |
C06 | C02 | N01 | H22 | 180.0° | 180.0° |
C06 | C02 | N01 | H23 | 60.0° | 56.1° |
C03 | C02 | C06 | N07 | 60.3° | 59.2° |
C02 | C03 | C04 | H5 | 120.1° | 120.0° |
C02 | C03 | C04 | H6 | 120.1° | 119.9° |
C02 | C03 | C04 | C05 | 45.1° | 57.7° |
C02 | C03 | H5 | H6 | 119.7° | 120.2° |
C02 | C03 | C04 | H7 | 165.8° | 177.6° |
C02 | C03 | C04 | H8 | 75.7° | 62.2° |
C03 | C02 | C06 | H11 | 179.0° | 179.2° |
C03 | C02 | C06 | H12 | 60.4° | 60.8° |
C03 | C02 | N01 | H22 | 59.3° | 60.2° |
C03 | C02 | N01 | H23 | 60.7° | 63.7° |
C06 | N07 | C08 | C05 | 122.9° | 124.2° |
C06 | N07 | C08 | C16 | 173.5° | 174.0° |
C06 | N07 | C05 | C04 | 42.5° | 61.7° |
N07 | C06 | C02 | H4 | 61.5° | 60.8° |
C06 | N07 | C05 | H9 | 163.9° | 58.3° |
C06 | N07 | C05 | H10 | 78.8° | 178.2° |
N07 | C06 | H11 | H12 | 117.8° | 119.9° |
C06 | N07 | C08 | H13 | 49.2° | 62.6° |
C13 | C14 | C15 | H18 | 180.0° | 179.6° |
C13 | C14 | C15 | C16 | 179.9° | 179.5° |
C14 | C13 | C12 | H17 | 179.8° | 179.8° |
N07 | C08 | C16 | C15 | 139.5° | 92.1° |
N07 | C08 | C16 | H13 | 125.2° | 123.3° |
N07 | C08 | C16 | O17 | 102.1° | 149.0° |
C08 | N07 | C05 | C04 | 164.9° | 174.2° |
C08 | N07 | C05 | H9 | 73.8° | 65.8° |
C08 | N07 | C05 | H10 | 43.6° | 54.2° |
C08 | N07 | C06 | H11 | 61.7° | 54.1° |
C08 | N07 | C06 | H12 | 56.9° | 65.7° |
N07 | C08 | C09 | H14 | 97.3° | 149.2° |
N07 | C08 | C09 | H15 | 24.1° | 27.0° |
N07 | C08 | C16 | H19 | 21.7° | 26.9° |
C05 | N07 | C08 | C16 | 50.6° | 61.8° |
N07 | C05 | C04 | C03 | 41.0° | 59.2° |
N07 | C05 | C04 | H9 | 121.3° | 120.0° |
N07 | C05 | C04 | H10 | 121.3° | 120.0° |
N07 | C05 | C04 | H7 | 161.7° | 179.2° |
N07 | C05 | C04 | H8 | 79.8° | 60.7° |
N07 | C05 | H9 | H10 | 115.7° | 120.0° |
C05 | N07 | C06 | H11 | 172.0° | 178.2° |
C05 | N07 | C06 | H12 | 69.4° | 58.3° |
C05 | N07 | C08 | H13 | 73.8° | 61.6° |
C14 | C15 | C16 | C08 | 162.7° | 162.8° |
C14 | C15 | C16 | O17 | 51.1° | 78.2° |
C15 | C14 | C13 | H1 | 179.9° | 179.9° |
C14 | C15 | C16 | H19 | 78.9° | 43.9° |
C15 | C16 | C08 | O17 | 118.3° | 118.9° |
C15 | C16 | C08 | H19 | 117.9° | 118.9° |
C15 | C16 | O17 | H19 | 128.5° | 122.1° |
C15 | C16 | O17 | C18 | 103.7° | 89.5° |
C15 | C16 | C08 | H13 | 95.3° | 144.6° |
C16 | C15 | C14 | H18 | 0.1° | 0.0° |
C08 | C16 | O17 | H19 | 122.4° | 122.1° |
C08 | C16 | O17 | C18 | 147.3° | 154.8° |
C16 | C08 | C09 | H14 | 147.8° | 92.6° |
C16 | C08 | C09 | H15 | 90.8° | 145.3° |
C03 | C04 | C05 | H7 | 120.7° | 120.0° |
C03 | C04 | C05 | H8 | 120.7° | 119.9° |
C04 | C03 | C02 | H4 | 67.3° | 62.2° |
C04 | C03 | H5 | H6 | 119.7° | 120.1° |
C03 | C04 | H7 | H8 | 117.7° | 120.1° |
C03 | C04 | C05 | H9 | 162.3° | 60.9° |
C03 | C04 | C05 | H10 | 80.3° | 179.2° |
C16 | O17 | C18 | C19 | 19.5° | 3.8° |
C16 | O17 | C18 | C25 | 161.1° | 175.5° |
O17 | C16 | C08 | H13 | 23.1° | 25.7° |
C05 | C04 | C03 | H5 | 75.0° | 62.3° |
C05 | C04 | C03 | H6 | 165.2° | 177.5° |
C05 | C04 | H7 | H8 | 117.8° | 120.0° |
C04 | C05 | H9 | H10 | 115.8° | 119.9° |
O17 | C18 | C19 | C25 | 179.3° | 179.3° |
O17 | C18 | C19 | C20 | 179.7° | 179.8° |
O17 | C18 | C25 | C24 | 179.7° | 180.0° |
C18 | O17 | C16 | H19 | 24.8° | 32.6° |
O17 | C18 | C19 | H20 | 0.4° | 0.7° |
O17 | C18 | C25 | H21 | 0.3° | 0.7° |
C18 | C19 | C20 | H20 | 180.0° | 179.5° |
C18 | C19 | C20 | C21 | 0.2° | 0.0° |
C19 | C18 | C25 | C24 | 0.3° | 0.7° |
C18 | C19 | C20 | H2 | 179.8° | 179.7° |
C19 | C18 | C25 | H21 | 179.6° | 180.0° |
C20 | C19 | C18 | C25 | 0.3° | 0.5° |
C19 | C20 | C21 | H2 | 180.0° | 179.7° |
C19 | C20 | C21 | C24 | 0.1° | 0.2° |
C19 | C20 | C21 | C22 | 179.9° | 179.7° |
C18 | C25 | C24 | H21 | 180.0° | 179.3° |
C18 | C25 | C24 | C21 | 0.2° | 0.5° |
C18 | C25 | C24 | H3 | 179.8° | 179.6° |
C25 | C18 | C19 | H20 | 179.7° | 179.9° |
C20 | C21 | C24 | C25 | 0.1° | 0.0° |
C20 | C21 | C24 | C22 | 180.0° | 179.9° |
C20 | C21 | C22 | N23 | 138.4° | 63.1° |
C20 | C21 | C24 | H3 | 179.9° | 180.0° |
C21 | C20 | C19 | H20 | 179.8° | 179.5° |
C25 | C24 | C21 | H3 | 180.0° | 180.0° |
C25 | C24 | C21 | C22 | 179.9° | 179.9° |
C24 | C21 | C22 | N23 | 41.6° | 117.0° |
C24 | C21 | C20 | H2 | 179.9° | 179.9° |
C21 | C24 | C25 | H21 | 179.7° | 179.8° |
C22 | C21 | C20 | H2 | 0.1° | 0.0° |
C22 | C21 | C24 | H3 | 0.1° | 0.1° |
H1 | C13 | C12 | H17 | 0.1° | 0.2° |
H1 | C13 | C14 | H18 | 0.1° | 0.4° |
H2 | C20 | C19 | H20 | 0.2° | 0.2° |
H3 | C24 | C25 | H21 | 0.2° | 0.2° |
H4 | C02 | C03 | H5 | 172.6° | 177.8° |
H4 | C02 | C03 | H6 | 52.9° | 57.6° |
H4 | C02 | C06 | H11 | 59.2° | 59.2° |
H4 | C02 | C06 | H12 | 177.8° | 179.2° |
H4 | C02 | N01 | H22 | 60.2° | 60.0° |
H4 | C02 | N01 | H23 | 179.8° | 176.1° |
H5 | C03 | C04 | H7 | 45.7° | 57.7° |
H5 | C03 | C04 | H8 | 164.2° | 177.8° |
H6 | C03 | C04 | H7 | 74.1° | 62.5° |
H6 | C03 | C04 | H8 | 44.4° | 57.6° |
H7 | C04 | C05 | H9 | 77.0° | 59.2° |
H7 | C04 | C05 | H10 | 40.4° | 60.8° |
H8 | C04 | C05 | H9 | 41.6° | 179.2° |
H8 | C04 | C05 | H10 | 158.9° | 59.3° |
H13 | C08 | C09 | H14 | 25.3° | 25.7° |
H13 | C08 | C09 | H15 | 146.6° | 96.5° |
H13 | C08 | C16 | H19 | 146.9° | 96.5° |
H16 | C11 | C12 | H17 | 0.1° | 0.0° |