Q20
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
C1 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
C1 | N11 | sing | 1.38Å | 1.34Å | |
N2 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
C3 | N12 | sing | 1.38Å | 1.36Å | |
N4 | C5 | sing | 1.34Å | 1.35Å | Aromatic |
C5 | C6 | doub | 1.42Å | 1.47Å | Aromatic |
C5 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.40Å | 1.49Å | Aromatic |
C8 | C13 | sing | 1.51Å | 1.51Å | |
C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C9 | C14 | sing | 1.48Å | 1.48Å | |
C14 | C15 | doub | 1.40Å | 1.48Å | Aromatic |
C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | O20 | sing | 1.36Å | 1.37Å | |
C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
C18 | C23 | sing | 1.47Å | 1.48Å | |
O20 | C21 | sing | 1.43Å | 1.44Å | |
C21 | C22 | sing | 1.53Å | 1.50Å | |
C23 | O24 | doub | 1.21Å | 1.23Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
N11 | HN11 | sing | 0.97Å | 1.00Å | |
N11 | HN1A | sing | 0.97Å | 1.00Å | |
N12 | HN12 | sing | 0.97Å | 1.00Å | |
N12 | HN1B | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C13 | H13B | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H21A | sing | 1.09Å | 1.10Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C22 | H22A | sing | 1.09Å | 1.10Å | |
C22 | H22B | sing | 1.09Å | 1.10Å | |
C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C1 | C6 | 117.9° | 118.3° |
N2 | C1 | N11 | 122.7° | 120.8° |
C1 | N2 | C3 | 122.3° | 121.5° |
C6 | C1 | N11 | 119.4° | 120.8° |
C1 | C6 | C5 | 116.8° | 118.3° |
C1 | C6 | C7 | 120.5° | 121.8° |
C1 | N11 | HN11 | 109.5° | 120.0° |
C1 | N11 | HN1A | 109.5° | 120.0° |
N2 | C3 | N4 | 122.0° | 122.7° |
N2 | C3 | N12 | 120.5° | 118.6° |
N4 | C3 | N12 | 117.5° | 118.6° |
C3 | N4 | C5 | 121.9° | 120.4° |
C3 | N12 | HN12 | 109.5° | 120.0° |
C3 | N12 | HN1B | 109.5° | 120.0° |
N4 | C5 | C6 | 119.1° | 118.8° |
N4 | C5 | C10 | 120.8° | 121.7° |
C6 | C5 | C10 | 120.2° | 119.5° |
C5 | C6 | C7 | 122.6° | 119.9° |
C5 | C10 | C9 | 117.6° | 119.4° |
C5 | C10 | H10 | 121.2° | 120.3° |
C6 | C7 | C8 | 117.6° | 119.8° |
C6 | C7 | H7 | 121.2° | 120.1° |
C7 | C8 | C9 | 119.9° | 120.8° |
C7 | C8 | C13 | 117.2° | 119.6° |
C8 | C7 | H7 | 121.2° | 120.1° |
C9 | C8 | C13 | 122.9° | 119.6° |
C8 | C9 | C10 | 122.0° | 120.6° |
C8 | C9 | C14 | 116.9° | 119.7° |
C8 | C13 | H13 | 109.5° | 109.5° |
C8 | C13 | H13A | 109.5° | 109.5° |
C8 | C13 | H13B | 109.4° | 109.5° |
C10 | C9 | C14 | 121.0° | 119.7° |
C9 | C10 | H10 | 121.2° | 120.3° |
C9 | C14 | C15 | 122.1° | 120.1° |
C9 | C14 | C19 | 117.1° | 120.1° |
C15 | C14 | C19 | 120.7° | 119.9° |
C14 | C15 | C16 | 117.1° | 120.1° |
C14 | C15 | O20 | 119.5° | 119.9° |
C14 | C19 | C18 | 120.0° | 119.8° |
C14 | C19 | H19 | 120.0° | 120.1° |
C16 | C15 | O20 | 123.4° | 120.0° |
C15 | C16 | C17 | 120.1° | 120.3° |
C15 | C16 | H16 | 120.0° | 119.9° |
C15 | O20 | C21 | 118.7° | 117.0° |
C16 | C17 | C18 | 122.7° | 120.2° |
C17 | C16 | H16 | 120.0° | 119.9° |
C16 | C17 | H17 | 118.7° | 119.9° |
C17 | C18 | C19 | 119.3° | 119.9° |
C17 | C18 | C23 | 120.5° | 120.1° |
C18 | C17 | H17 | 118.6° | 119.9° |
C19 | C18 | C23 | 120.1° | 120.0° |
C18 | C19 | H19 | 120.0° | 120.1° |
C18 | C23 | O24 | 122.3° | 120.0° |
C18 | C23 | H23 | 118.9° | 120.0° |
O20 | C21 | C22 | 109.9° | 109.4° |
O20 | C21 | H21 | 109.3° | 109.5° |
O20 | C21 | H21A | 109.3° | 109.4° |
C22 | C21 | H21 | 109.4° | 109.5° |
C22 | C21 | H21A | 109.4° | 109.5° |
C21 | C22 | H22 | 109.5° | 109.4° |
C21 | C22 | H22A | 109.5° | 109.5° |
C21 | C22 | H22B | 109.5° | 109.5° |
O24 | C23 | H23 | 118.9° | 120.0° |
HN11 | N11 | HN1A | 109.5° | 120.0° |
HN12 | N12 | HN1B | 109.4° | 120.0° |
H13 | C13 | H13A | 109.5° | 109.5° |
H13 | C13 | H13B | 109.5° | 109.4° |
H13A | C13 | H13B | 109.5° | 109.4° |
H21 | C21 | H21A | 109.6° | 109.5° |
H22 | C22 | H22A | 109.5° | 109.5° |
H22 | C22 | H22B | 109.5° | 109.4° |
H22A | C22 | H22B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C1 | C6 | N11 | 179.7° | 179.7° |
C1 | N2 | C3 | N4 | 0.5° | 0.0° |
C1 | N2 | C3 | N12 | 179.2° | 180.0° |
N2 | C1 | C6 | C5 | 0.7° | 0.0° |
N2 | C1 | C6 | C7 | 178.7° | 180.0° |
N2 | C1 | N11 | HN11 | 0.0° | 0.0° |
N2 | C1 | N11 | HN1A | 120.0° | 179.9° |
C6 | C1 | N2 | C3 | 1.2° | 0.1° |
C1 | C6 | C5 | N4 | 0.4° | 0.0° |
C1 | C6 | C5 | C7 | 179.3° | 180.0° |
C1 | C6 | C5 | C10 | 179.1° | 180.0° |
C1 | C6 | C7 | C8 | 179.4° | 180.0° |
C1 | C6 | C7 | H7 | 0.6° | 0.1° |
C6 | C1 | N11 | HN11 | 179.7° | 179.7° |
C6 | C1 | N11 | HN1A | 59.7° | 0.3° |
N11 | C1 | N2 | C3 | 178.5° | 179.8° |
N11 | C1 | C6 | C5 | 179.0° | 179.7° |
N11 | C1 | C6 | C7 | 1.7° | 0.3° |
C1 | N11 | HN11 | HN1A | 120.0° | 179.9° |
N2 | C3 | N4 | N12 | 179.7° | 180.0° |
N2 | C3 | N4 | C5 | 0.7° | 0.0° |
N2 | C3 | N12 | HN12 | 0.0° | 0.1° |
N2 | C3 | N12 | HN1B | 120.0° | 180.0° |
C3 | N4 | C5 | C6 | 1.1° | 0.1° |
C3 | N4 | C5 | C10 | 178.4° | 180.0° |
N4 | C3 | N12 | HN12 | 179.7° | 180.0° |
N4 | C3 | N12 | HN1B | 60.3° | 0.0° |
N12 | C3 | N4 | C5 | 179.6° | 179.9° |
C3 | N12 | HN12 | HN1B | 120.0° | 180.0° |
N4 | C5 | C6 | C10 | 179.5° | 179.9° |
N4 | C5 | C6 | C7 | 179.7° | 180.0° |
N4 | C5 | C10 | C9 | 179.4° | 180.0° |
N4 | C5 | C10 | H10 | 0.6° | 0.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.0° |
C6 | C5 | C10 | C9 | 1.1° | 0.1° |
C5 | C6 | C7 | H7 | 179.9° | 179.9° |
C6 | C5 | C10 | H10 | 178.9° | 180.0° |
C10 | C5 | C6 | C7 | 0.2° | 0.0° |
C5 | C10 | C9 | C8 | 1.7° | 0.1° |
C5 | C10 | C9 | H10 | 180.0° | 179.9° |
C5 | C10 | C9 | C14 | 178.2° | 179.9° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.4° | 0.0° |
C6 | C7 | C8 | C13 | 179.8° | 180.0° |
C7 | C8 | C9 | C13 | 179.3° | 180.0° |
C7 | C8 | C9 | C10 | 1.4° | 0.1° |
C7 | C8 | C9 | C14 | 178.0° | 180.0° |
C7 | C8 | C13 | H13 | 89.7° | 90.0° |
C7 | C8 | C13 | H13A | 150.3° | 150.0° |
C7 | C8 | C13 | H13B | 30.3° | 30.0° |
C8 | C9 | C10 | C14 | 176.5° | 179.9° |
C8 | C9 | C14 | C15 | 62.4° | 65.0° |
C8 | C9 | C14 | C19 | 113.0° | 115.3° |
C9 | C8 | C7 | H7 | 179.5° | 179.9° |
C8 | C9 | C10 | H10 | 178.3° | 179.9° |
C9 | C8 | C13 | H13 | 89.7° | 90.0° |
C9 | C8 | C13 | H13A | 30.4° | 30.0° |
C9 | C8 | C13 | H13B | 150.4° | 150.0° |
C13 | C8 | C9 | C10 | 179.3° | 179.9° |
C13 | C8 | C9 | C14 | 2.7° | 0.0° |
C13 | C8 | C7 | H7 | 0.2° | 0.1° |
C8 | C13 | H13 | H13A | 120.0° | 120.0° |
C8 | C13 | H13 | H13B | 120.0° | 120.0° |
C8 | C13 | H13A | H13B | 120.0° | 120.0° |
C10 | C9 | C14 | C15 | 120.9° | 115.0° |
C10 | C9 | C14 | C19 | 63.6° | 64.8° |
C9 | C14 | C15 | C19 | 175.3° | 179.7° |
C9 | C14 | C15 | C16 | 177.1° | 179.9° |
C9 | C14 | C15 | O20 | 2.4° | 0.0° |
C9 | C14 | C19 | C18 | 178.6° | 179.8° |
C14 | C9 | C10 | H10 | 1.9° | 0.0° |
C9 | C14 | C19 | H19 | 1.4° | 0.0° |
C14 | C15 | C16 | O20 | 179.5° | 179.9° |
C14 | C15 | C16 | C17 | 0.2° | 0.1° |
C15 | C14 | C19 | C18 | 3.1° | 0.5° |
C14 | C15 | O20 | C21 | 166.5° | 180.0° |
C14 | C15 | C16 | H16 | 179.8° | 180.0° |
C15 | C14 | C19 | H19 | 176.9° | 179.7° |
C19 | C14 | C15 | C16 | 1.8° | 0.2° |
C19 | C14 | C15 | O20 | 177.7° | 179.7° |
C14 | C19 | C18 | C17 | 2.2° | 0.5° |
C14 | C19 | C18 | H19 | 180.0° | 179.8° |
C14 | C19 | C18 | C23 | 178.4° | 179.7° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 1.0° | 0.1° |
C16 | C15 | O20 | C21 | 13.0° | 0.0° |
C15 | C16 | C17 | H17 | 179.0° | 179.9° |
O20 | C15 | C16 | C17 | 179.7° | 180.0° |
C15 | O20 | C21 | C22 | 138.7° | 180.0° |
O20 | C15 | C16 | H16 | 0.3° | 0.1° |
C15 | O20 | C21 | H21 | 101.3° | 60.0° |
C15 | O20 | C21 | H21A | 18.6° | 60.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.2° | 0.2° |
C16 | C17 | C18 | C23 | 179.5° | 180.0° |
C17 | C18 | C19 | C23 | 179.4° | 179.8° |
C17 | C18 | C23 | O24 | 169.3° | 0.0° |
C18 | C17 | C16 | H16 | 179.0° | 180.0° |
C17 | C18 | C19 | H19 | 177.8° | 179.7° |
C17 | C18 | C23 | H23 | 10.7° | 180.0° |
C19 | C18 | C23 | O24 | 10.1° | 179.8° |
C19 | C18 | C17 | H17 | 179.8° | 179.8° |
C19 | C18 | C23 | H23 | 170.0° | 0.2° |
C18 | C23 | O24 | H23 | 180.0° | 179.9° |
C23 | C18 | C17 | H17 | 0.4° | 0.0° |
C23 | C18 | C19 | H19 | 1.6° | 0.1° |
O20 | C21 | C22 | H21 | 120.0° | 120.1° |
O20 | C21 | C22 | H21A | 120.0° | 119.9° |
O20 | C21 | H21 | H21A | 119.8° | 120.0° |
O20 | C21 | C22 | H22 | 180.0° | 180.0° |
O20 | C21 | C22 | H22A | 60.0° | 59.9° |
O20 | C21 | C22 | H22B | 60.0° | 60.1° |
C22 | C21 | H21 | H21A | 119.9° | 120.0° |
C21 | C22 | H22 | H22A | 120.0° | 120.0° |
C21 | C22 | H22 | H22B | 120.0° | 119.9° |
C21 | C22 | H22A | H22B | 120.0° | 120.0° |
H13 | C13 | H13A | H13B | 120.0° | 120.0° |
H16 | C16 | C17 | H17 | 1.0° | 0.0° |
H21 | C21 | C22 | H22 | 60.0° | 60.0° |
H21 | C21 | C22 | H22A | 180.0° | 180.0° |
H21 | C21 | C22 | H22B | 60.0° | 60.0° |
H21A | C21 | C22 | H22 | 60.0° | 60.1° |
H21A | C21 | C22 | H22A | 60.0° | 60.0° |
H21A | C21 | C22 | H22B | 180.0° | 180.0° |
H22 | C22 | H22A | H22B | 120.0° | 120.0° |