AWJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
C1 | O7 | sing | 1.36Å | 1.39Å | |
C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
C2 | N8 | sing | 1.39Å | 1.40Å | |
N3 | C4 | doub | 1.32Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C5 | C23 | sing | 1.48Å | 1.48Å | |
O7 | C9 | sing | 1.43Å | 1.46Å | |
C9 | C10 | sing | 1.51Å | 1.54Å | |
C9 | C11 | sing | 1.53Å | 1.54Å | |
C10 | C12 | doub | 1.39Å | 1.45Å | Aromatic |
C10 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
C12 | N18 | sing | 1.40Å | 1.42Å | |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C15 | F17 | sing | 1.35Å | 1.33Å | |
N18 | N19 | sing | 1.40Å | 1.36Å | |
N18 | N22 | sing | 1.40Å | 1.36Å | |
N19 | C20 | sing | 1.40Å | 1.33Å | |
C20 | C21 | doub | 1.32Å | 1.39Å | |
C21 | N22 | sing | 1.40Å | 1.33Å | |
C23 | C24 | doub | 1.35Å | 1.40Å | Aromatic |
C23 | S27 | sing | 1.76Å | 1.73Å | Aromatic |
C24 | N25 | sing | 1.32Å | 1.39Å | Aromatic |
C24 | C28 | sing | 1.51Å | 1.49Å | |
N25 | C26 | doub | 1.29Å | 1.32Å | Aromatic |
C26 | S27 | sing | 1.71Å | 1.71Å | Aromatic |
C26 | C29 | sing | 1.51Å | 1.53Å | |
C29 | C30 | sing | 1.53Å | 1.54Å | |
C29 | O31 | sing | 1.43Å | 1.43Å | |
C29 | C32 | sing | 1.53Å | 1.53Å | |
C30 | O33 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
N8 | HN8A | sing | 0.97Å | 1.00Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C11 | H11B | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N19 | HN19 | sing | 0.97Å | 1.00Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
N22 | HN22 | sing | 0.97Å | 1.00Å | |
C28 | H28 | sing | 1.09Å | 1.10Å | |
C28 | H28A | sing | 1.09Å | 1.10Å | |
C28 | H28B | sing | 1.09Å | 1.10Å | |
C30 | H30 | sing | 1.09Å | 1.10Å | |
C30 | H30A | sing | 1.09Å | 1.10Å | |
O31 | HO31 | sing | 0.97Å | 0.95Å | |
C32 | H32 | sing | 1.09Å | 1.10Å | |
C32 | H32A | sing | 1.09Å | 1.10Å | |
C32 | H32B | sing | 1.09Å | 1.10Å | |
O33 | HO33 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 116.6° | 119.1° |
C2 | C1 | O7 | 116.6° | 120.5° |
C1 | C2 | N3 | 121.6° | 120.9° |
C1 | C2 | N8 | 119.6° | 119.5° |
C6 | C1 | O7 | 126.8° | 120.4° |
C1 | C6 | C5 | 123.5° | 118.3° |
C1 | C6 | H6 | 118.3° | 120.9° |
C1 | O7 | C9 | 121.8° | 117.1° |
N3 | C2 | N8 | 118.8° | 119.6° |
C2 | N3 | C4 | 119.2° | 121.8° |
C2 | N8 | HN8 | 109.5° | 120.0° |
C2 | N8 | HN8A | 109.5° | 120.0° |
N3 | C4 | C5 | 124.0° | 120.8° |
N3 | C4 | H4 | 118.0° | 119.6° |
C4 | C5 | C6 | 115.0° | 119.1° |
C4 | C5 | C23 | 124.5° | 120.5° |
C5 | C4 | H4 | 118.0° | 119.6° |
C6 | C5 | C23 | 120.5° | 120.5° |
C5 | C6 | H6 | 118.2° | 120.8° |
C5 | C23 | C24 | 133.6° | 126.1° |
C5 | C23 | S27 | 118.2° | 126.1° |
O7 | C9 | C10 | 112.1° | 109.5° |
O7 | C9 | C11 | 106.4° | 109.5° |
O7 | C9 | H9 | 109.5° | 109.4° |
C10 | C9 | C11 | 111.8° | 109.5° |
C9 | C10 | C12 | 124.5° | 120.1° |
C9 | C10 | C16 | 118.0° | 120.0° |
C10 | C9 | H9 | 108.5° | 109.5° |
C11 | C9 | H9 | 108.5° | 109.4° |
C9 | C11 | H11 | 109.5° | 109.5° |
C9 | C11 | H11A | 109.5° | 109.5° |
C9 | C11 | H11B | 109.5° | 109.5° |
C12 | C10 | C16 | 117.5° | 120.0° |
C10 | C12 | C13 | 120.3° | 119.9° |
C10 | C12 | N18 | 123.3° | 120.0° |
C10 | C16 | C15 | 121.0° | 120.0° |
C10 | C16 | H16 | 119.5° | 120.0° |
C13 | C12 | N18 | 116.4° | 120.0° |
C12 | C13 | C14 | 120.8° | 119.9° |
C12 | C13 | H13 | 119.6° | 120.0° |
C12 | N18 | N19 | 121.1° | 126.8° |
C12 | N18 | N22 | 123.5° | 126.8° |
C13 | C14 | C15 | 119.4° | 120.1° |
C14 | C13 | H13 | 119.6° | 120.1° |
C13 | C14 | H14 | 120.3° | 120.0° |
C14 | C15 | C16 | 121.1° | 120.1° |
C14 | C15 | F17 | 119.4° | 120.0° |
C15 | C14 | H14 | 120.3° | 120.0° |
C16 | C15 | F17 | 119.5° | 120.0° |
C15 | C16 | H16 | 119.5° | 120.0° |
N19 | N18 | N22 | 115.5° | 106.5° |
N18 | N19 | C20 | 102.3° | 107.4° |
N18 | N19 | HN19 | 111.3° | 126.3° |
N18 | N22 | C21 | 102.5° | 107.4° |
N18 | N22 | HN22 | 111.2° | 126.3° |
N19 | C20 | C21 | 109.9° | 109.4° |
C20 | N19 | HN19 | 111.2° | 126.3° |
N19 | C20 | H20 | 125.1° | 125.3° |
C20 | C21 | N22 | 109.9° | 109.3° |
C21 | C20 | H20 | 125.0° | 125.3° |
C20 | C21 | H21 | 125.1° | 125.4° |
N22 | C21 | H21 | 125.1° | 125.3° |
C21 | N22 | HN22 | 111.2° | 126.3° |
C24 | C23 | S27 | 108.2° | 107.8° |
C23 | C24 | N25 | 115.0° | 114.3° |
C23 | C24 | C28 | 128.8° | 122.9° |
C23 | S27 | C26 | 91.3° | 90.3° |
N25 | C24 | C28 | 116.2° | 122.8° |
C24 | N25 | C26 | 111.3° | 117.2° |
C24 | C28 | H28 | 109.5° | 109.5° |
C24 | C28 | H28A | 109.5° | 109.5° |
C24 | C28 | H28B | 109.5° | 109.5° |
N25 | C26 | S27 | 114.3° | 110.4° |
N25 | C26 | C29 | 123.6° | 124.8° |
S27 | C26 | C29 | 122.1° | 124.9° |
C26 | C29 | C30 | 112.6° | 109.5° |
C26 | C29 | O31 | 111.1° | 109.4° |
C26 | C29 | C32 | 108.7° | 109.5° |
C30 | C29 | O31 | 108.3° | 109.5° |
C30 | C29 | C32 | 108.9° | 109.5° |
C29 | C30 | O33 | 111.0° | 109.5° |
C29 | C30 | H30 | 109.1° | 109.5° |
C29 | C30 | H30A | 109.1° | 109.5° |
O31 | C29 | C32 | 107.0° | 109.4° |
C29 | O31 | HO31 | 109.5° | 114.0° |
C29 | C32 | H32 | 109.5° | 109.5° |
C29 | C32 | H32A | 109.5° | 109.5° |
C29 | C32 | H32B | 109.4° | 109.5° |
O33 | C30 | H30 | 109.1° | 109.5° |
O33 | C30 | H30A | 109.1° | 109.5° |
C30 | O33 | HO33 | 109.5° | 114.0° |
HN8 | N8 | HN8A | 109.5° | 120.0° |
H11 | C11 | H11A | 109.5° | 109.5° |
H11 | C11 | H11B | 109.5° | 109.5° |
H11A | C11 | H11B | 109.5° | 109.4° |
H28 | C28 | H28A | 109.5° | 109.4° |
H28 | C28 | H28B | 109.4° | 109.5° |
H28A | C28 | H28B | 109.5° | 109.5° |
H30 | C30 | H30A | 109.5° | 109.4° |
H32 | C32 | H32A | 109.5° | 109.4° |
H32 | C32 | H32B | 109.5° | 109.5° |
H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | O7 | 180.0° | 179.7° |
C1 | C2 | N3 | N8 | 179.8° | 179.9° |
C1 | C2 | N3 | C4 | 0.1° | 0.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.0° |
C2 | C1 | O7 | C9 | 179.9° | 179.7° |
C2 | C1 | C6 | H6 | 179.8° | 180.0° |
C1 | C2 | N8 | HN8 | 179.8° | 0.1° |
C1 | C2 | N8 | HN8A | 60.2° | 180.0° |
C6 | C1 | C2 | N3 | 0.1° | 0.0° |
C6 | C1 | C2 | N8 | 179.9° | 179.9° |
C1 | C6 | C5 | C4 | 0.1° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | C23 | 179.6° | 180.0° |
C6 | C1 | O7 | C9 | 0.1° | 0.0° |
O7 | C1 | C2 | N3 | 179.9° | 179.7° |
O7 | C1 | C2 | N8 | 0.1° | 0.4° |
O7 | C1 | C6 | C5 | 179.9° | 179.7° |
C1 | O7 | C9 | C10 | 76.3° | 156.4° |
C1 | O7 | C9 | C11 | 161.2° | 83.5° |
O7 | C1 | C6 | H6 | 0.1° | 0.3° |
C1 | O7 | C9 | H9 | 44.1° | 36.4° |
C2 | N3 | C4 | C5 | 0.1° | 0.0° |
C2 | N3 | C4 | H4 | 179.9° | 179.9° |
N3 | C2 | N8 | HN8 | 0.0° | 180.0° |
N3 | C2 | N8 | HN8A | 120.0° | 0.1° |
N8 | C2 | N3 | C4 | 179.8° | 179.9° |
C2 | N8 | HN8 | HN8A | 120.0° | 179.9° |
N3 | C4 | C5 | H4 | 180.0° | 179.9° |
N3 | C4 | C5 | C6 | 0.1° | 0.0° |
N3 | C4 | C5 | C23 | 179.8° | 180.0° |
C4 | C5 | C6 | C23 | 179.7° | 180.0° |
C4 | C5 | C23 | C24 | 34.6° | 49.3° |
C4 | C5 | C23 | S27 | 145.3° | 130.4° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C6 | C5 | C23 | C24 | 145.7° | 130.7° |
C6 | C5 | C23 | S27 | 34.4° | 49.6° |
C6 | C5 | C4 | H4 | 179.9° | 179.9° |
C5 | C23 | C24 | S27 | 180.0° | 179.7° |
C5 | C23 | C24 | N25 | 179.9° | 180.0° |
C5 | C23 | C24 | C28 | 0.0° | 0.0° |
C5 | C23 | S27 | C26 | 179.9° | 179.9° |
C23 | C5 | C4 | H4 | 0.2° | 0.1° |
C23 | C5 | C6 | H6 | 0.4° | 0.1° |
O7 | C9 | C10 | C11 | 119.4° | 120.0° |
O7 | C9 | C10 | H9 | 121.0° | 120.0° |
O7 | C9 | C11 | H9 | 117.7° | 120.0° |
O7 | C9 | C10 | C12 | 135.2° | 155.2° |
O7 | C9 | C10 | C16 | 44.1° | 24.5° |
O7 | C9 | C11 | H11 | 180.0° | 60.0° |
O7 | C9 | C11 | H11A | 60.0° | 180.0° |
O7 | C9 | C11 | H11B | 60.0° | 60.0° |
C10 | C9 | C11 | H9 | 119.6° | 120.0° |
C9 | C10 | C12 | C16 | 179.4° | 179.7° |
C9 | C10 | C12 | C13 | 179.4° | 180.0° |
C9 | C10 | C12 | N18 | 0.4° | 0.0° |
C9 | C10 | C16 | C15 | 179.4° | 179.7° |
C10 | C9 | C11 | H11 | 57.3° | 180.0° |
C10 | C9 | C11 | H11A | 62.7° | 60.0° |
C10 | C9 | C11 | H11B | 177.3° | 60.0° |
C9 | C10 | C16 | H16 | 0.6° | 0.1° |
C11 | C9 | C10 | C12 | 105.4° | 84.7° |
C11 | C9 | C10 | C16 | 75.3° | 95.5° |
C9 | C11 | H11 | H11A | 120.0° | 120.1° |
C9 | C11 | H11 | H11B | 120.0° | 120.0° |
C9 | C11 | H11A | H11B | 120.0° | 120.0° |
C10 | C12 | C13 | N18 | 179.8° | 180.0° |
C10 | C12 | C13 | C14 | 0.0° | 0.0° |
C12 | C10 | C16 | C15 | 0.0° | 0.5° |
C10 | C12 | N18 | N19 | 112.5° | 45.9° |
C10 | C12 | N18 | N22 | 67.4° | 134.4° |
C12 | C10 | C9 | H9 | 14.2° | 35.2° |
C10 | C12 | C13 | H13 | 180.0° | 180.0° |
C12 | C10 | C16 | H16 | 180.0° | 179.7° |
C16 | C10 | C12 | C13 | 0.0° | 0.2° |
C16 | C10 | C12 | N18 | 179.8° | 179.8° |
C10 | C16 | C15 | C14 | 0.0° | 0.6° |
C10 | C16 | C15 | H16 | 180.0° | 179.8° |
C10 | C16 | C15 | F17 | 179.9° | 179.7° |
C16 | C10 | C9 | H9 | 165.1° | 144.5° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.0° | 0.0° |
C13 | C12 | N18 | N19 | 67.3° | 134.1° |
C13 | C12 | N18 | N22 | 112.8° | 45.6° |
C12 | C13 | C14 | H14 | 179.9° | 180.0° |
N18 | C12 | C13 | C14 | 179.8° | 180.0° |
C12 | N18 | N19 | N22 | 179.9° | 179.7° |
C12 | N18 | N19 | C20 | 179.9° | 180.0° |
C12 | N18 | N22 | C21 | 179.9° | 179.8° |
N18 | C12 | C13 | H13 | 0.2° | 0.0° |
C12 | N18 | N19 | HN19 | 61.1° | 0.1° |
C12 | N18 | N22 | HN22 | 61.2° | 0.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 0.1° | 0.3° |
C13 | C14 | C15 | F17 | 179.9° | 179.9° |
C14 | C15 | C16 | F17 | 179.9° | 179.7° |
C15 | C14 | C13 | H13 | 179.9° | 179.9° |
C14 | C15 | C16 | H16 | 180.0° | 179.6° |
C16 | C15 | C14 | H14 | 179.9° | 179.7° |
F17 | C15 | C14 | H14 | 0.2° | 0.0° |
F17 | C15 | C16 | H16 | 0.1° | 0.1° |
N18 | N19 | C20 | HN19 | 118.9° | 179.9° |
N18 | N19 | C20 | C21 | 0.0° | 0.0° |
N19 | N18 | N22 | C21 | 0.0° | 0.4° |
N18 | N19 | C20 | H20 | 179.9° | 180.0° |
N19 | N18 | N22 | HN22 | 118.9° | 179.7° |
N22 | N18 | N19 | C20 | 0.0° | 0.3° |
N18 | N22 | C21 | C20 | 0.0° | 0.4° |
N18 | N22 | C21 | HN22 | 118.9° | 179.9° |
N22 | N18 | N19 | HN19 | 118.8° | 179.8° |
N18 | N22 | C21 | H21 | 180.0° | 179.9° |
N19 | C20 | C21 | H20 | 180.0° | 180.0° |
N19 | C20 | C21 | N22 | 0.0° | 0.3° |
N19 | C20 | C21 | H21 | 180.0° | 180.0° |
C20 | C21 | N22 | H21 | 180.0° | 179.7° |
C21 | C20 | N19 | HN19 | 118.8° | 179.9° |
C20 | C21 | N22 | HN22 | 118.9° | 179.7° |
N22 | C21 | C20 | H20 | 180.0° | 179.8° |
C23 | C24 | N25 | C28 | 179.9° | 180.0° |
C23 | C24 | N25 | C26 | 0.0° | 0.0° |
C24 | C23 | S27 | C26 | 0.2° | 0.4° |
C23 | C24 | C28 | H28 | 179.9° | 93.1° |
C23 | C24 | C28 | H28A | 59.9° | 146.9° |
C23 | C24 | C28 | H28B | 60.1° | 26.8° |
S27 | C23 | C24 | N25 | 0.2° | 0.3° |
S27 | C23 | C24 | C28 | 180.0° | 179.7° |
C23 | S27 | C26 | N25 | 0.2° | 0.4° |
C23 | S27 | C26 | C29 | 179.5° | 179.9° |
C24 | N25 | C26 | S27 | 0.1° | 0.3° |
C24 | N25 | C26 | C29 | 179.6° | 180.0° |
N25 | C24 | C28 | H28 | 0.0° | 86.9° |
N25 | C24 | C28 | H28A | 120.0° | 33.1° |
N25 | C24 | C28 | H28B | 120.0° | 153.2° |
C28 | C24 | N25 | C26 | 179.9° | 180.0° |
C24 | C28 | H28 | H28A | 120.0° | 120.0° |
C24 | C28 | H28 | H28B | 120.0° | 120.0° |
C24 | C28 | H28A | H28B | 120.0° | 120.0° |
N25 | C26 | S27 | C29 | 179.7° | 179.7° |
N25 | C26 | C29 | C30 | 58.2° | 60.0° |
N25 | C26 | C29 | O31 | 179.9° | 180.0° |
N25 | C26 | C29 | C32 | 62.6° | 60.0° |
S27 | C26 | C29 | C30 | 122.2° | 119.6° |
S27 | C26 | C29 | O31 | 0.4° | 0.4° |
S27 | C26 | C29 | C32 | 117.1° | 120.3° |
C26 | C29 | C30 | O31 | 123.3° | 120.0° |
C26 | C29 | C30 | C32 | 120.6° | 120.1° |
C26 | C29 | O31 | C32 | 118.6° | 120.0° |
C26 | C29 | C30 | O33 | 59.7° | 175.0° |
C26 | C29 | C30 | H30 | 179.9° | 55.0° |
C26 | C29 | C30 | H30A | 60.6° | 64.9° |
C26 | C29 | O31 | HO31 | 180.0° | 60.1° |
C26 | C29 | C32 | H32 | 180.0° | 60.0° |
C26 | C29 | C32 | H32A | 60.0° | 180.0° |
C26 | C29 | C32 | H32B | 60.0° | 60.0° |
C30 | C29 | O31 | C32 | 117.2° | 120.0° |
C29 | C30 | O33 | H30 | 120.2° | 120.0° |
C29 | C30 | O33 | H30A | 120.2° | 120.0° |
C29 | C30 | H30 | H30A | 119.3° | 119.9° |
C30 | C29 | O31 | HO31 | 55.8° | 59.9° |
C30 | C29 | C32 | H32 | 57.0° | 60.0° |
C30 | C29 | C32 | H32A | 177.0° | 59.9° |
C30 | C29 | C32 | H32B | 63.0° | 180.0° |
C29 | C30 | O33 | HO33 | 180.0° | 180.0° |
O31 | C29 | C30 | O33 | 63.7° | 65.0° |
O31 | C29 | C30 | H30 | 56.6° | 175.0° |
O31 | C29 | C30 | H30A | 176.1° | 55.1° |
O31 | C29 | C32 | H32 | 59.9° | 180.0° |
O31 | C29 | C32 | H32A | 60.1° | 60.0° |
O31 | C29 | C32 | H32B | 179.9° | 60.0° |
C32 | C29 | C30 | O33 | 179.7° | 55.0° |
C32 | C29 | C30 | H30 | 59.5° | 65.1° |
C32 | C29 | C30 | H30A | 60.1° | 175.0° |
C32 | C29 | O31 | HO31 | 61.4° | 179.9° |
C29 | C32 | H32 | H32A | 120.0° | 120.0° |
C29 | C32 | H32 | H32B | 120.0° | 120.0° |
C29 | C32 | H32A | H32B | 120.0° | 120.1° |
O33 | C30 | H30 | H30A | 119.3° | 120.0° |
H9 | C9 | C11 | H11 | 62.3° | 60.0° |
H9 | C9 | C11 | H11A | 177.7° | 60.0° |
H9 | C9 | C11 | H11B | 57.8° | 180.0° |
H11 | C11 | H11A | H11B | 120.0° | 120.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.0° |
HN19 | N19 | C20 | H20 | 61.2° | 0.0° |
H20 | C20 | C21 | H21 | 0.0° | 0.1° |
H21 | C21 | N22 | HN22 | 61.1° | 0.0° |
H28 | C28 | H28A | H28B | 120.0° | 120.0° |
H30 | C30 | O33 | HO33 | 59.8° | 60.0° |
H30A | C30 | O33 | HO33 | 59.8° | 60.0° |
H32 | C32 | H32A | H32B | 120.0° | 120.0° |