CJ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C09 | sing | 1.53Å | 1.53Å | |
C10 | C08 | sing | 1.53Å | 1.53Å | |
C09 | C08 | sing | 1.53Å | 1.53Å | |
C08 | N07 | sing | 1.46Å | 1.47Å | |
N07 | C06 | sing | 1.39Å | 1.47Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.47Å | |
C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
C06 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
C05 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | N12 | sing | 1.47Å | 1.53Å | |
N11 | C02 | doub | 1.32Å | 1.33Å | Aromatic |
C15 | C16 | sing | 1.53Å | 1.47Å | |
C04 | N12 | sing | 1.39Å | 1.47Å | |
C04 | N03 | doub | 1.33Å | 1.32Å | Aromatic |
N12 | C17 | sing | 1.47Å | 1.54Å | |
C02 | N03 | sing | 1.32Å | 1.34Å | Aromatic |
C02 | N01 | sing | 1.38Å | 1.46Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
N01 | H1 | sing | 0.97Å | 1.00Å | |
N01 | H2 | sing | 0.97Å | 1.00Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
N07 | H4 | sing | 0.97Å | 1.00Å | |
C08 | H5 | sing | 1.09Å | 1.10Å | |
C09 | H6 | sing | 1.09Å | 1.10Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C10 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C09 | C10 | C08 | 60.0° | 60.0° |
C10 | C09 | C08 | 60.2° | 60.0° |
C10 | C09 | H6 | 120.0° | 117.5° |
C10 | C09 | H7 | 120.0° | 117.5° |
C09 | C10 | H8 | 120.0° | 117.5° |
C09 | C10 | H9 | 120.0° | 117.5° |
C10 | C08 | C09 | 59.8° | 60.0° |
C10 | C08 | N07 | 113.6° | 117.5° |
C10 | C08 | H5 | 117.0° | 117.5° |
C08 | C10 | H8 | 120.0° | 117.5° |
C08 | C10 | H9 | 120.0° | 117.5° |
C09 | C08 | N07 | 117.7° | 117.5° |
C09 | C08 | H5 | 117.1° | 117.5° |
C08 | C09 | H6 | 120.0° | 117.5° |
C08 | C09 | H7 | 120.0° | 117.5° |
C08 | N07 | C06 | 123.1° | 120.0° |
C08 | N07 | H4 | 106.0° | 120.0° |
N07 | C08 | H5 | 118.2° | 115.6° |
N07 | C06 | C05 | 120.8° | 120.5° |
N07 | C06 | N11 | 119.3° | 120.4° |
C06 | N07 | H4 | 106.0° | 120.0° |
C13 | C14 | C15 | 113.1° | 109.3° |
C14 | C13 | N12 | 109.3° | 109.6° |
C14 | C13 | H10 | 109.5° | 109.4° |
C14 | C13 | H11 | 109.5° | 109.4° |
C13 | C14 | H12 | 108.6° | 109.5° |
C13 | C14 | H13 | 108.5° | 109.4° |
C14 | C15 | C16 | 114.6° | 109.2° |
C15 | C14 | H12 | 108.6° | 109.5° |
C15 | C14 | H13 | 108.6° | 109.5° |
C14 | C15 | H14 | 108.2° | 109.6° |
C14 | C15 | H15 | 108.2° | 109.5° |
C05 | C06 | N11 | 119.9° | 119.1° |
C06 | C05 | C04 | 118.8° | 118.4° |
C06 | C05 | H3 | 120.6° | 120.8° |
C06 | N11 | C02 | 118.9° | 120.8° |
C05 | C04 | N12 | 122.4° | 120.5° |
C05 | C04 | N03 | 118.4° | 119.1° |
C04 | C05 | H3 | 120.6° | 120.8° |
C13 | N12 | C04 | 124.6° | 111.0° |
C13 | N12 | C17 | 111.1° | 111.2° |
N12 | C13 | H10 | 109.5° | 109.5° |
N12 | C13 | H11 | 109.5° | 109.5° |
N11 | C02 | N03 | 123.2° | 121.8° |
N11 | C02 | N01 | 119.4° | 119.1° |
C15 | C16 | C17 | 109.3° | 109.2° |
C16 | C15 | H14 | 108.2° | 109.5° |
C16 | C15 | H15 | 108.2° | 109.5° |
C15 | C16 | H16 | 109.5° | 109.5° |
C15 | C16 | H17 | 109.5° | 109.5° |
N12 | C04 | N03 | 119.2° | 120.4° |
C04 | N12 | C17 | 124.1° | 111.0° |
C04 | N03 | C02 | 120.8° | 120.8° |
N12 | C17 | C16 | 109.8° | 109.5° |
N12 | C17 | H18 | 109.4° | 109.5° |
N12 | C17 | H19 | 109.4° | 109.5° |
N03 | C02 | N01 | 117.4° | 119.1° |
C02 | N01 | H1 | 109.5° | 120.0° |
C02 | N01 | H2 | 109.5° | 120.0° |
C17 | C16 | H16 | 109.5° | 109.5° |
C17 | C16 | H17 | 109.5° | 109.5° |
C16 | C17 | H18 | 109.4° | 109.4° |
C16 | C17 | H19 | 109.4° | 109.5° |
H1 | N01 | H2 | 109.5° | 120.0° |
H6 | C09 | H7 | 109.5° | 115.6° |
H8 | C10 | H9 | 109.5° | 115.6° |
H10 | C13 | H11 | 109.5° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.6° |
H14 | C15 | H15 | 109.5° | 109.6° |
H16 | C16 | H17 | 109.5° | 109.5° |
H18 | C17 | H19 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C09 | C10 | C08 | H8 | 109.5° | 107.5° |
C09 | C10 | C08 | H9 | 109.5° | 107.5° |
C10 | C09 | C08 | H6 | 109.5° | 107.5° |
C10 | C09 | C08 | H7 | 109.6° | 107.5° |
C09 | C10 | C08 | N07 | 109.5° | 107.5° |
C09 | C10 | C08 | H5 | 107.2° | 107.4° |
C10 | C09 | H6 | H7 | 144.6° | 145.7° |
C09 | C10 | H8 | H9 | 144.8° | 145.7° |
C10 | C08 | N07 | H5 | 142.9° | 145.8° |
C10 | C08 | N07 | C06 | 143.2° | 136.3° |
C10 | C08 | N07 | H4 | 21.4° | 43.7° |
C08 | C10 | H8 | H9 | 144.7° | 145.7° |
C09 | C08 | N07 | H5 | 150.1° | 145.6° |
C09 | C08 | N07 | C06 | 76.2° | 155.1° |
C09 | C08 | N07 | H4 | 45.6° | 24.9° |
C08 | C09 | H6 | H7 | 144.6° | 145.7° |
C08 | N07 | C06 | H4 | 121.9° | 180.0° |
C08 | N07 | C06 | C05 | 2.9° | 0.0° |
C08 | N07 | C06 | N11 | 177.6° | 179.7° |
N07 | C08 | C09 | H6 | 147.9° | 0.0° |
N07 | C08 | C09 | H7 | 7.0° | 145.0° |
N07 | C08 | C10 | H8 | 0.0° | 145.0° |
N07 | C08 | C10 | H9 | 141.0° | 0.1° |
N07 | C06 | C05 | N11 | 179.5° | 179.6° |
N07 | C06 | C05 | C04 | 179.4° | 179.9° |
N07 | C06 | N11 | C02 | 179.4° | 179.7° |
N07 | C06 | C05 | H3 | 0.6° | 0.1° |
C06 | N07 | C08 | H5 | 73.9° | 9.5° |
C13 | C14 | C15 | H12 | 120.6° | 120.0° |
C13 | C14 | C15 | H13 | 120.5° | 119.9° |
C14 | C13 | N12 | H10 | 120.0° | 120.0° |
C14 | C13 | N12 | H11 | 120.0° | 120.0° |
C13 | C14 | C15 | C16 | 54.6° | 57.6° |
C14 | C13 | N12 | C04 | 131.4° | 174.2° |
C14 | C13 | N12 | C17 | 53.8° | 61.7° |
C14 | C13 | H10 | H11 | 120.1° | 120.0° |
C13 | C14 | H12 | H13 | 118.3° | 120.0° |
C13 | C14 | C15 | H14 | 66.1° | 62.3° |
C13 | C14 | C15 | H15 | 175.4° | 177.5° |
C15 | C14 | C13 | N12 | 51.3° | 59.2° |
C14 | C15 | C16 | H14 | 120.7° | 119.9° |
C14 | C15 | C16 | H15 | 120.7° | 119.9° |
C14 | C15 | C16 | C17 | 56.8° | 57.7° |
C15 | C14 | C13 | H10 | 171.2° | 60.9° |
C15 | C14 | C13 | H11 | 68.7° | 179.2° |
C15 | C14 | H12 | H13 | 118.4° | 120.2° |
C14 | C15 | H14 | H15 | 117.7° | 120.2° |
C14 | C15 | C16 | H16 | 176.8° | 177.6° |
C14 | C15 | C16 | H17 | 63.2° | 62.3° |
C06 | C05 | C04 | H3 | 180.0° | 180.0° |
C05 | C06 | N11 | C02 | 1.1° | 0.6° |
C06 | C05 | C04 | N12 | 180.0° | 180.0° |
C06 | C05 | C04 | N03 | 0.5° | 0.0° |
C05 | C06 | N07 | H4 | 124.8° | 180.0° |
N11 | C06 | C05 | C04 | 1.1° | 0.3° |
C06 | N11 | C02 | N03 | 0.6° | 0.6° |
C06 | N11 | C02 | N01 | 179.4° | 179.7° |
N11 | C06 | C05 | H3 | 179.0° | 179.7° |
N11 | C06 | N07 | H4 | 55.7° | 0.4° |
C05 | C04 | N12 | C13 | 3.7° | 55.8° |
C05 | C04 | N12 | N03 | 179.6° | 179.9° |
C05 | C04 | N12 | C17 | 170.4° | 180.0° |
C05 | C04 | N03 | C02 | 0.1° | 0.0° |
C13 | N12 | C04 | C17 | 174.1° | 124.2° |
C13 | N12 | C04 | N03 | 176.8° | 124.2° |
C13 | N12 | C17 | C16 | 58.2° | 61.8° |
N12 | C13 | H10 | H11 | 120.1° | 120.0° |
N12 | C13 | C14 | H12 | 171.8° | 179.1° |
N12 | C13 | C14 | H13 | 69.3° | 60.8° |
C13 | N12 | C17 | H18 | 178.3° | 178.3° |
C13 | N12 | C17 | H19 | 61.9° | 58.3° |
N11 | C02 | N03 | C04 | 0.1° | 0.3° |
N11 | C02 | N03 | N01 | 179.9° | 179.6° |
N11 | C02 | N01 | H1 | 0.0° | 179.7° |
N11 | C02 | N01 | H2 | 120.0° | 0.7° |
C15 | C16 | C17 | N12 | 57.7° | 59.2° |
C15 | C16 | C17 | H16 | 120.0° | 119.9° |
C15 | C16 | C17 | H17 | 120.0° | 119.9° |
C16 | C15 | C14 | H12 | 175.2° | 177.6° |
C16 | C15 | C14 | H13 | 65.9° | 62.2° |
C16 | C15 | H14 | H15 | 117.7° | 120.1° |
C15 | C16 | H16 | H17 | 120.1° | 120.1° |
C15 | C16 | C17 | H18 | 177.8° | 179.2° |
C15 | C16 | C17 | H19 | 62.4° | 60.9° |
N12 | C04 | N03 | C02 | 179.5° | 180.0° |
C04 | N12 | C17 | C16 | 127.0° | 174.1° |
N12 | C04 | C05 | H3 | 0.0° | 0.0° |
C04 | N12 | C13 | H10 | 11.4° | 65.8° |
C04 | N12 | C13 | H11 | 108.6° | 54.2° |
C04 | N12 | C17 | H18 | 6.9° | 54.2° |
C04 | N12 | C17 | H19 | 113.0° | 65.8° |
N03 | C04 | N12 | C17 | 9.1° | 0.0° |
C04 | N03 | C02 | N01 | 180.0° | 179.9° |
N03 | C04 | C05 | H3 | 179.6° | 180.0° |
N12 | C17 | C16 | H18 | 120.1° | 120.0° |
N12 | C17 | C16 | H19 | 120.1° | 120.1° |
C17 | N12 | C13 | H10 | 173.8° | 58.3° |
C17 | N12 | C13 | H11 | 66.2° | 178.2° |
N12 | C17 | C16 | H16 | 177.7° | 179.1° |
N12 | C17 | C16 | H17 | 62.3° | 60.7° |
N12 | C17 | H18 | H19 | 119.9° | 120.0° |
N03 | C02 | N01 | H1 | 179.9° | 0.1° |
N03 | C02 | N01 | H2 | 60.0° | 179.7° |
C02 | N01 | H1 | H2 | 120.0° | 179.6° |
C17 | C16 | C15 | H14 | 63.9° | 62.3° |
C17 | C16 | C15 | H15 | 177.6° | 177.6° |
C17 | C16 | H16 | H17 | 120.1° | 120.1° |
C16 | C17 | H18 | H19 | 119.8° | 119.9° |
H4 | N07 | C08 | H5 | 164.3° | 170.5° |
H5 | C08 | C09 | H6 | 2.5° | 145.0° |
H5 | C08 | C09 | H7 | 143.4° | 0.1° |
H5 | C08 | C10 | H8 | 143.4° | 0.0° |
H5 | C08 | C10 | H9 | 2.3° | 145.0° |
H6 | C09 | C10 | H8 | 141.0° | 145.1° |
H6 | C09 | C10 | H9 | 0.1° | 0.0° |
H7 | C09 | C10 | H8 | 0.1° | 0.0° |
H7 | C09 | C10 | H9 | 141.0° | 145.0° |
H10 | C13 | C14 | H12 | 68.2° | 59.1° |
H10 | C13 | C14 | H13 | 50.7° | 179.2° |
H11 | C13 | C14 | H12 | 51.9° | 60.9° |
H11 | C13 | C14 | H13 | 170.8° | 59.3° |
H12 | C14 | C15 | H14 | 54.4° | 57.7° |
H12 | C14 | C15 | H15 | 64.1° | 62.5° |
H13 | C14 | C15 | H14 | 173.3° | 177.9° |
H13 | C14 | C15 | H15 | 54.8° | 57.6° |
H14 | C15 | C16 | H16 | 56.1° | 57.7° |
H14 | C15 | C16 | H17 | 176.1° | 177.8° |
H15 | C15 | C16 | H16 | 62.4° | 62.5° |
H15 | C15 | C16 | H17 | 57.6° | 57.7° |
H16 | C16 | C17 | H18 | 62.2° | 60.9° |
H16 | C16 | C17 | H19 | 57.6° | 59.1° |
H17 | C16 | C17 | H18 | 57.8° | 59.3° |
H17 | C16 | C17 | H19 | 177.6° | 179.2° |