9HL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N01 | C02 | doub | 1.30Å | 1.36Å | Aromatic |
N01 | C05 | sing | 1.34Å | 1.36Å | Aromatic |
C02 | N03 | sing | 1.36Å | 1.34Å | Aromatic |
N03 | C04 | sing | 1.37Å | 1.34Å | Aromatic |
N03 | C12 | sing | 1.39Å | 1.35Å | |
C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
C1' | C2' | doub | 1.38Å | 1.40Å | Aromatic |
C1' | C23 | sing | 1.51Å | 1.49Å | |
C1' | C6' | sing | 1.38Å | 1.39Å | Aromatic |
N11 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
N11 | C16 | sing | 1.32Å | 1.36Å | Aromatic |
C12 | N13 | sing | 1.32Å | 1.36Å | Aromatic |
N13 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C18 | N19 | sing | 1.47Å | 1.47Å | |
N19 | C20 | sing | 1.47Å | 1.48Å | |
C2' | C3' | sing | 1.39Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C21 | C23 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.53Å | |
C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
C3' | F7' | sing | 1.35Å | 1.35Å | |
C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
C5' | C6' | doub | 1.38Å | 1.39Å | Aromatic |
C02 | H02 | sing | 1.08Å | 1.08Å | |
C04 | H04 | sing | 1.08Å | 1.08Å | |
C05 | H05 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H18A | sing | 1.09Å | 1.10Å | |
N19 | HN19 | sing | 1.01Å | 1.00Å | |
C2' | H2' | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.09Å | 1.10Å | |
C4' | H4' | sing | 1.08Å | 1.08Å | |
C5' | H5' | sing | 1.08Å | 1.08Å | |
C6' | H6' | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | N01 | C05 | 111.0° | 109.4° |
N01 | C02 | N03 | 103.2° | 108.5° |
N01 | C02 | H02 | 128.4° | 125.7° |
N01 | C05 | C04 | 107.0° | 108.2° |
N01 | C05 | H05 | 126.5° | 125.9° |
C02 | N03 | C04 | 114.3° | 107.0° |
C02 | N03 | C12 | 124.6° | 126.5° |
N03 | C02 | H02 | 128.4° | 125.7° |
C04 | N03 | C12 | 121.1° | 126.5° |
N03 | C04 | C05 | 104.6° | 106.8° |
N03 | C04 | H04 | 127.7° | 126.6° |
N03 | C12 | N11 | 120.8° | 119.2° |
N03 | C12 | N13 | 119.5° | 119.2° |
C05 | C04 | H04 | 127.7° | 126.6° |
C04 | C05 | H05 | 126.5° | 125.9° |
C2' | C1' | C23 | 120.6° | 120.0° |
C2' | C1' | C6' | 119.7° | 120.0° |
C1' | C2' | C3' | 120.6° | 120.0° |
C1' | C2' | H2' | 119.7° | 120.0° |
C23 | C1' | C6' | 119.7° | 120.0° |
C1' | C23 | C21 | 111.3° | 117.5° |
C1' | C23 | C22 | 107.7° | 117.5° |
C1' | C23 | H23 | 121.5° | 115.5° |
C1' | C6' | C5' | 119.8° | 120.1° |
C1' | C6' | H6' | 120.1° | 120.0° |
C12 | N11 | C16 | 120.8° | 120.8° |
N11 | C12 | N13 | 119.7° | 121.6° |
N11 | C16 | C15 | 119.7° | 119.2° |
N11 | C16 | C17 | 120.5° | 120.4° |
C12 | N13 | C14 | 121.5° | 120.8° |
N13 | C14 | C15 | 119.7° | 119.2° |
N13 | C14 | H14 | 120.2° | 120.4° |
C14 | C15 | C16 | 118.6° | 118.5° |
C15 | C14 | H14 | 120.1° | 120.4° |
C14 | C15 | H15 | 120.7° | 120.8° |
C15 | C16 | C17 | 119.9° | 120.4° |
C16 | C15 | H15 | 120.7° | 120.7° |
C16 | C17 | C18 | 108.8° | 109.4° |
C16 | C17 | H17 | 109.7° | 109.5° |
C16 | C17 | H17A | 109.6° | 109.4° |
C17 | C18 | N19 | 108.7° | 109.4° |
C18 | C17 | H17 | 109.6° | 109.5° |
C18 | C17 | H17A | 109.6° | 109.5° |
C17 | C18 | H18 | 109.7° | 109.5° |
C17 | C18 | H18A | 109.6° | 109.4° |
C18 | N19 | C20 | 109.5° | 111.0° |
N19 | C18 | H18 | 109.7° | 109.5° |
N19 | C18 | H18A | 109.7° | 109.5° |
C18 | N19 | HN19 | 109.5° | 111.0° |
N19 | C20 | C21 | 108.3° | 109.5° |
C20 | N19 | HN19 | 109.5° | 111.0° |
N19 | C20 | H20 | 109.8° | 109.4° |
N19 | C20 | H20A | 109.7° | 109.5° |
C2' | C3' | C4' | 119.5° | 119.9° |
C2' | C3' | F7' | 120.3° | 120.0° |
C3' | C2' | H2' | 119.7° | 120.0° |
C20 | C21 | C22 | 107.5° | 117.5° |
C20 | C21 | C23 | 113.1° | 117.5° |
C21 | C20 | H20 | 109.7° | 109.5° |
C21 | C20 | H20A | 109.8° | 109.5° |
C20 | C21 | H21 | 120.4° | 115.6° |
C22 | C21 | C23 | 60.1° | 60.0° |
C21 | C22 | C23 | 60.3° | 60.0° |
C22 | C21 | H21 | 120.5° | 117.4° |
C21 | C22 | H22 | 120.0° | 117.5° |
C21 | C22 | H22A | 120.0° | 117.5° |
C21 | C23 | C22 | 59.7° | 60.0° |
C23 | C21 | H21 | 120.3° | 117.5° |
C21 | C23 | H23 | 120.4° | 117.5° |
C23 | C22 | H22 | 120.0° | 117.5° |
C23 | C22 | H22A | 120.0° | 117.5° |
C22 | C23 | H23 | 120.5° | 117.5° |
C4' | C3' | F7' | 120.3° | 120.0° |
C3' | C4' | C5' | 120.0° | 120.0° |
C3' | C4' | H4' | 120.0° | 120.0° |
C4' | C5' | C6' | 120.5° | 120.0° |
C5' | C4' | H4' | 120.0° | 120.0° |
C4' | C5' | H5' | 119.8° | 120.1° |
C6' | C5' | H5' | 119.7° | 119.9° |
C5' | C6' | H6' | 120.1° | 120.0° |
H17 | C17 | H17A | 109.5° | 109.5° |
H18 | C18 | H18A | 109.5° | 109.5° |
H20 | C20 | H20A | 109.5° | 109.5° |
H22 | C22 | H22A | 109.4° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N01 | C02 | N03 | H02 | 180.0° | 180.0° |
N01 | C02 | N03 | C04 | 0.5° | 0.0° |
N01 | C02 | N03 | C12 | 178.5° | 180.0° |
C02 | N01 | C05 | C04 | 0.4° | 0.1° |
C02 | N01 | C05 | H05 | 179.6° | 180.0° |
C05 | N01 | C02 | N03 | 0.0° | 0.1° |
N01 | C05 | C04 | N03 | 0.7° | 0.1° |
N01 | C05 | C04 | H05 | 180.0° | 179.9° |
C05 | N01 | C02 | H02 | 180.0° | 180.0° |
N01 | C05 | C04 | H04 | 179.4° | 180.0° |
C02 | N03 | C04 | C12 | 178.1° | 180.0° |
C02 | N03 | C04 | C05 | 0.7° | 0.0° |
C02 | N03 | C12 | N11 | 16.8° | 0.1° |
C02 | N03 | C12 | N13 | 164.6° | 180.0° |
C02 | N03 | C04 | H04 | 179.3° | 179.9° |
N03 | C04 | C05 | H04 | 180.0° | 179.9° |
C04 | N03 | C12 | N11 | 161.1° | 180.0° |
C04 | N03 | C12 | N13 | 17.5° | 0.0° |
C04 | N03 | C02 | H02 | 179.6° | 180.0° |
N03 | C04 | C05 | H05 | 179.3° | 179.9° |
C12 | N03 | C04 | C05 | 178.8° | 179.9° |
N03 | C12 | N11 | N13 | 178.6° | 179.9° |
N03 | C12 | N11 | C16 | 178.9° | 180.0° |
N03 | C12 | N13 | C14 | 178.9° | 180.0° |
C12 | N03 | C02 | H02 | 1.6° | 0.0° |
C12 | N03 | C04 | H04 | 1.2° | 0.0° |
C2' | C1' | C23 | C6' | 179.4° | 179.7° |
C1' | C2' | C3' | H2' | 180.0° | 180.0° |
C2' | C1' | C23 | C21 | 16.6° | 120.0° |
C2' | C1' | C23 | C22 | 47.0° | 171.4° |
C1' | C2' | C3' | C4' | 0.1° | 0.0° |
C1' | C2' | C3' | F7' | 179.9° | 179.9° |
C2' | C1' | C6' | C5' | 0.8° | 0.5° |
C2' | C1' | C23 | H23 | 167.8° | 25.7° |
C2' | C1' | C6' | H6' | 179.2° | 179.9° |
C23 | C1' | C2' | C3' | 179.9° | 180.0° |
C1' | C23 | C21 | C20 | 163.8° | 145.0° |
C1' | C23 | C22 | C21 | 104.8° | 107.5° |
C1' | C23 | C21 | H23 | 151.5° | 145.0° |
C1' | C23 | C22 | H23 | 145.6° | 145.0° |
C23 | C1' | C6' | C5' | 179.8° | 179.7° |
C23 | C1' | C2' | H2' | 0.1° | 0.0° |
C1' | C23 | C21 | H21 | 11.3° | 0.1° |
C1' | C23 | C22 | H22 | 145.7° | 145.0° |
C1' | C23 | C22 | H22A | 4.8° | 0.0° |
C23 | C1' | C6' | H6' | 0.2° | 0.3° |
C6' | C1' | C2' | C3' | 0.5° | 0.3° |
C6' | C1' | C23 | C21 | 163.9° | 59.8° |
C6' | C1' | C23 | C22 | 132.4° | 8.9° |
C1' | C6' | C5' | C4' | 0.7° | 0.6° |
C1' | C6' | C5' | H6' | 180.0° | 179.4° |
C6' | C1' | C2' | H2' | 179.5° | 179.7° |
C6' | C1' | C23 | H23 | 12.7° | 154.6° |
C1' | C6' | C5' | H5' | 179.3° | 179.7° |
N11 | C12 | N13 | C14 | 0.3° | 0.0° |
C12 | N11 | C16 | C15 | 0.2° | 0.1° |
C12 | N11 | C16 | C17 | 179.5° | 180.0° |
C16 | N11 | C12 | N13 | 0.3° | 0.1° |
N11 | C16 | C15 | C14 | 0.2° | 0.1° |
N11 | C16 | C15 | C17 | 179.3° | 179.9° |
N11 | C16 | C17 | C18 | 48.3° | 55.1° |
N11 | C16 | C15 | H15 | 179.7° | 180.0° |
N11 | C16 | C17 | H17 | 168.1° | 65.0° |
N11 | C16 | C17 | H17A | 71.6° | 175.0° |
C12 | N13 | C14 | C15 | 0.3° | 0.0° |
C12 | N13 | C14 | H14 | 179.7° | 180.0° |
N13 | C14 | C15 | H14 | 180.0° | 180.0° |
N13 | C14 | C15 | C16 | 0.3° | 0.0° |
N13 | C14 | C15 | H15 | 179.7° | 180.0° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 179.6° | 180.0° |
C15 | C16 | C17 | C18 | 131.0° | 125.0° |
C16 | C15 | C14 | H14 | 179.7° | 180.0° |
C15 | C16 | C17 | H17 | 11.2° | 115.0° |
C15 | C16 | C17 | H17A | 109.1° | 5.1° |
C16 | C17 | C18 | H17 | 119.9° | 120.0° |
C16 | C17 | C18 | H17A | 119.9° | 119.9° |
C16 | C17 | C18 | N19 | 171.2° | 180.0° |
C17 | C16 | C15 | H15 | 0.4° | 0.0° |
C16 | C17 | H17 | H17A | 120.3° | 120.0° |
C16 | C17 | C18 | H18 | 51.3° | 60.0° |
C16 | C17 | C18 | H18A | 68.9° | 60.0° |
C17 | C18 | N19 | H18 | 119.9° | 120.0° |
C17 | C18 | N19 | H18A | 119.8° | 119.9° |
C17 | C18 | N19 | C20 | 70.5° | 180.0° |
C18 | C17 | H17 | H17A | 120.3° | 120.0° |
C17 | C18 | H18 | H18A | 120.3° | 119.9° |
C17 | C18 | N19 | HN19 | 49.5° | 56.0° |
C18 | N19 | C20 | HN19 | 120.0° | 124.0° |
C18 | N19 | C20 | C21 | 156.8° | 180.0° |
N19 | C18 | C17 | H17 | 68.9° | 60.0° |
N19 | C18 | C17 | H17A | 51.3° | 60.1° |
N19 | C18 | H18 | H18A | 120.4° | 120.1° |
C18 | N19 | C20 | H20 | 37.0° | 60.0° |
C18 | N19 | C20 | H20A | 83.4° | 60.0° |
N19 | C20 | C21 | H20 | 119.8° | 120.0° |
N19 | C20 | C21 | H20A | 119.8° | 120.0° |
N19 | C20 | C21 | C22 | 80.2° | 116.4° |
N19 | C20 | C21 | C23 | 144.5° | 175.0° |
C20 | N19 | C18 | H18 | 169.6° | 60.1° |
C20 | N19 | C18 | H18A | 49.3° | 60.1° |
N19 | C20 | H20 | H20A | 120.5° | 120.0° |
N19 | C20 | C21 | H21 | 63.1° | 29.2° |
C2' | C3' | C4' | F7' | 179.9° | 179.9° |
C2' | C3' | C4' | C5' | 0.0° | 0.1° |
C2' | C3' | C4' | H4' | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 107.1° | 107.5° |
C20 | C21 | C22 | H21 | 143.2° | 145.0° |
C20 | C21 | C23 | H21 | 152.5° | 145.2° |
C21 | C20 | N19 | HN19 | 83.2° | 56.1° |
C21 | C20 | H20 | H20A | 120.6° | 120.1° |
C20 | C21 | C22 | H22 | 2.5° | 0.1° |
C20 | C21 | C22 | H22A | 143.4° | 145.0° |
C20 | C21 | C23 | H23 | 12.3° | 0.1° |
C22 | C21 | C23 | H21 | 110.0° | 107.4° |
C21 | C22 | C23 | H22 | 109.6° | 107.5° |
C21 | C22 | C23 | H22A | 109.5° | 107.5° |
C22 | C21 | C20 | H20 | 159.9° | 123.7° |
C22 | C21 | C20 | H20A | 39.5° | 3.6° |
C21 | C22 | H22 | H22A | 144.6° | 145.8° |
C22 | C21 | C23 | H23 | 109.8° | 107.5° |
C23 | C21 | C20 | H20 | 95.7° | 55.0° |
C23 | C21 | C20 | H20A | 24.7° | 65.0° |
C23 | C22 | H22 | H22A | 144.6° | 145.6° |
C3' | C4' | C5' | H4' | 180.0° | 179.9° |
C3' | C4' | C5' | C6' | 0.3° | 0.3° |
C4' | C3' | C2' | H2' | 179.9° | 179.9° |
C3' | C4' | C5' | H5' | 179.7° | 180.0° |
F7' | C3' | C4' | C5' | 180.0° | 180.0° |
F7' | C3' | C2' | H2' | 0.1° | 0.0° |
F7' | C3' | C4' | H4' | 0.0° | 0.1° |
C4' | C5' | C6' | H5' | 180.0° | 179.7° |
C4' | C5' | C6' | H6' | 179.3° | 180.0° |
C6' | C5' | C4' | H4' | 179.7° | 179.8° |
H04 | C04 | C05 | H05 | 0.6° | 0.2° |
H14 | C14 | C15 | H15 | 0.3° | 0.0° |
H17 | C17 | C18 | H18 | 171.2° | 180.0° |
H17 | C17 | C18 | H18A | 51.0° | 60.0° |
H17A | C17 | C18 | H18 | 68.6° | 59.9° |
H17A | C17 | C18 | H18A | 171.2° | 180.0° |
H18 | C18 | N19 | HN19 | 70.4° | 176.0° |
H18A | C18 | N19 | HN19 | 169.4° | 63.9° |
HN19 | N19 | C20 | H20 | 157.0° | 176.1° |
HN19 | N19 | C20 | H20A | 36.6° | 64.0° |
H20 | C20 | C21 | H21 | 56.8° | 90.7° |
H20A | C20 | C21 | H21 | 177.2° | 149.2° |
H21 | C21 | C22 | H22 | 140.8° | 145.1° |
H21 | C21 | C22 | H22A | 0.1° | 0.0° |
H21 | C21 | C23 | H23 | 140.2° | 145.1° |
H22 | C22 | C23 | H23 | 0.1° | 0.0° |
H22A | C22 | C23 | H23 | 140.8° | 145.0° |
H4' | C4' | C5' | H5' | 0.3° | 0.1° |
H5' | C5' | C6' | H6' | 0.7° | 0.3° |