G44
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C1 | H11A | sing | 1.09Å | 1.10Å | |
C1 | H12A | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C8 | sing | 1.48Å | 1.49Å | |
C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C10 | sing | 1.48Å | 1.51Å | |
C8 | O9 | doub | 1.21Å | 1.21Å | |
C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C10 | C26 | sing | 1.40Å | 1.44Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | N13 | doub | 1.32Å | 1.35Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.08Å | |
N13 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
C14 | N15 | sing | 1.39Å | 1.44Å | |
C14 | C26 | doub | 1.39Å | 1.45Å | Aromatic |
N15 | C16 | sing | 1.46Å | 1.52Å | |
N15 | HN15 | sing | 0.97Å | 1.00Å | |
C16 | C17 | sing | 1.51Å | 1.51Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
C20 | C23 | sing | 1.48Å | 1.46Å | |
C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | N24 | sing | 1.38Å | 1.29Å | |
C23 | N25 | doub | 1.30Å | 1.39Å | |
N24 | H241 | sing | 0.97Å | 1.00Å | |
N24 | H242 | sing | 0.97Å | 1.00Å | |
N25 | HN25 | sing | 0.97Å | 1.00Å | |
C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H11A | 109.5° | 109.5° |
C2 | C1 | H12A | 109.5° | 109.4° |
C2 | C1 | H13 | 109.4° | 109.4° |
C1 | C2 | C7 | 122.4° | 119.9° |
C1 | C2 | C3 | 118.5° | 119.9° |
H11A | C1 | H12A | 109.5° | 109.5° |
H11A | C1 | H13 | 109.4° | 109.5° |
H12A | C1 | H13 | 109.5° | 109.5° |
C7 | C2 | C3 | 119.0° | 120.1° |
C2 | C7 | C6 | 120.1° | 119.8° |
C2 | C7 | H7 | 120.0° | 120.1° |
C2 | C3 | C4 | 121.3° | 120.3° |
C2 | C3 | H3 | 119.3° | 119.9° |
C4 | C3 | H3 | 119.4° | 119.8° |
C3 | C4 | C5 | 120.1° | 120.2° |
C3 | C4 | H4 | 119.9° | 119.9° |
C5 | C4 | H4 | 119.9° | 119.9° |
C4 | C5 | C6 | 120.2° | 119.8° |
C4 | C5 | H5 | 119.9° | 120.1° |
C6 | C5 | H5 | 119.9° | 120.1° |
C5 | C6 | C8 | 119.6° | 120.2° |
C5 | C6 | C7 | 119.2° | 119.7° |
C8 | C6 | C7 | 120.5° | 120.1° |
C6 | C8 | C10 | 115.1° | 120.0° |
C6 | C8 | O9 | 124.4° | 120.0° |
C6 | C7 | H7 | 119.9° | 120.1° |
C10 | C8 | O9 | 119.2° | 120.0° |
C8 | C10 | C11 | 114.7° | 120.9° |
C8 | C10 | C26 | 128.3° | 120.9° |
C11 | C10 | C26 | 116.9° | 118.2° |
C10 | C11 | C12 | 120.5° | 119.1° |
C10 | C11 | H11 | 119.8° | 120.4° |
C10 | C26 | C14 | 121.0° | 118.9° |
C10 | C26 | H26 | 119.5° | 120.5° |
C12 | C11 | H11 | 119.7° | 120.4° |
C11 | C12 | N13 | 119.4° | 121.0° |
C11 | C12 | H12 | 120.3° | 119.5° |
N13 | C12 | H12 | 120.3° | 119.5° |
C12 | N13 | C14 | 126.2° | 122.0° |
N13 | C14 | N15 | 115.2° | 119.7° |
N13 | C14 | C26 | 115.8° | 120.7° |
N15 | C14 | C26 | 128.6° | 119.7° |
C14 | N15 | C16 | 135.4° | 120.0° |
C14 | N15 | HN15 | 101.6° | 120.0° |
C14 | C26 | H26 | 119.5° | 120.5° |
C16 | N15 | HN15 | 101.6° | 120.0° |
N15 | C16 | C17 | 111.9° | 109.5° |
N15 | C16 | H161 | 108.7° | 109.4° |
N15 | C16 | H162 | 108.1° | 109.5° |
C17 | C16 | H161 | 108.6° | 109.5° |
C17 | C16 | H162 | 108.1° | 109.5° |
C16 | C17 | C22 | 126.0° | 119.9° |
C16 | C17 | C18 | 113.5° | 119.8° |
H161 | C16 | H162 | 111.4° | 109.5° |
C22 | C17 | C18 | 120.4° | 120.3° |
C17 | C22 | C21 | 119.6° | 120.2° |
C17 | C22 | H22 | 120.2° | 119.9° |
C17 | C18 | C19 | 122.0° | 120.1° |
C17 | C18 | H18 | 119.0° | 120.0° |
C19 | C18 | H18 | 119.0° | 119.9° |
C18 | C19 | C20 | 118.6° | 119.9° |
C18 | C19 | H19 | 120.7° | 120.0° |
C20 | C19 | H19 | 120.7° | 120.1° |
C19 | C20 | C21 | 121.7° | 119.8° |
C19 | C20 | C23 | 113.4° | 120.1° |
C21 | C20 | C23 | 124.7° | 120.1° |
C20 | C21 | C22 | 117.6° | 119.8° |
C20 | C21 | H21 | 121.1° | 120.1° |
C20 | C23 | N24 | 117.2° | 120.0° |
C20 | C23 | N25 | 124.3° | 120.0° |
C22 | C21 | H21 | 121.2° | 120.1° |
C21 | C22 | H22 | 120.2° | 119.9° |
N24 | C23 | N25 | 118.4° | 120.0° |
C23 | N24 | H241 | 109.0° | 120.0° |
C23 | N24 | H242 | 125.5° | 120.0° |
C23 | N25 | HN25 | 109.0° | 120.1° |
H241 | N24 | H242 | 125.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H11A | H12A | 120.0° | 120.0° |
C2 | C1 | H11A | H13 | 120.0° | 120.0° |
C2 | C1 | H12A | H13 | 120.0° | 119.9° |
C1 | C2 | C7 | C3 | 177.7° | 179.6° |
C1 | C2 | C3 | C4 | 179.5° | 180.0° |
C1 | C2 | C3 | H3 | 0.5° | 0.1° |
C1 | C2 | C7 | C6 | 179.8° | 179.7° |
C1 | C2 | C7 | H7 | 0.2° | 0.1° |
H11A | C1 | H12A | H13 | 120.0° | 120.1° |
H11A | C1 | C2 | C7 | 47.5° | 90.0° |
H11A | C1 | C2 | C3 | 130.3° | 89.6° |
H12A | C1 | C2 | C7 | 167.5° | 150.0° |
H12A | C1 | C2 | C3 | 10.3° | 30.4° |
H13 | C1 | C2 | C7 | 72.5° | 30.1° |
H13 | C1 | C2 | C3 | 109.7° | 150.3° |
C7 | C2 | C3 | C4 | 1.6° | 0.4° |
C7 | C2 | C3 | H3 | 178.4° | 179.8° |
C2 | C7 | C6 | C5 | 1.5° | 0.6° |
C2 | C7 | C6 | C8 | 172.2° | 179.7° |
C2 | C7 | C6 | H7 | 180.0° | 179.7° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.6° | 0.1° |
C2 | C3 | C4 | H4 | 179.4° | 179.9° |
C3 | C2 | C7 | C6 | 2.1° | 0.7° |
C3 | C2 | C7 | H7 | 177.9° | 179.7° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
H3 | C3 | C4 | C5 | 179.4° | 179.9° |
H3 | C3 | C4 | H4 | 0.6° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C8 | 171.2° | 180.0° |
C4 | C5 | C6 | C7 | 0.5° | 0.3° |
H4 | C4 | C5 | C6 | 180.0° | 179.9° |
H4 | C4 | C5 | H5 | 0.0° | 0.1° |
C5 | C6 | C8 | C7 | 170.6° | 179.7° |
C5 | C6 | C7 | H7 | 178.5° | 179.8° |
C5 | C6 | C8 | C10 | 54.8° | 172.5° |
C5 | C6 | C8 | O9 | 138.0° | 7.5° |
H5 | C5 | C6 | C8 | 8.8° | 0.0° |
H5 | C5 | C6 | C7 | 179.6° | 179.7° |
C8 | C6 | C7 | H7 | 7.8° | 0.0° |
C6 | C8 | C10 | O9 | 167.9° | 180.0° |
C6 | C8 | C10 | C11 | 50.7° | 32.8° |
C6 | C8 | C10 | C26 | 132.2° | 147.5° |
C7 | C6 | C8 | C10 | 115.8° | 7.8° |
C7 | C6 | C8 | O9 | 51.4° | 172.2° |
C8 | C10 | C11 | C26 | 177.4° | 179.7° |
C8 | C10 | C11 | C12 | 180.0° | 180.0° |
C8 | C10 | C11 | H11 | 0.0° | 0.1° |
C8 | C10 | C26 | C14 | 175.9° | 179.8° |
C8 | C10 | C26 | H26 | 4.1° | 0.0° |
O9 | C8 | C10 | C11 | 117.1° | 147.2° |
O9 | C8 | C10 | C26 | 59.9° | 32.5° |
C10 | C11 | C12 | H11 | 180.0° | 179.9° |
C10 | C11 | C12 | N13 | 2.8° | 0.1° |
C10 | C11 | C12 | H12 | 177.1° | 180.0° |
C11 | C10 | C26 | C14 | 1.1° | 0.5° |
C11 | C10 | C26 | H26 | 178.9° | 179.7° |
C26 | C10 | C11 | C12 | 2.6° | 0.3° |
C26 | C10 | C11 | H11 | 177.4° | 179.8° |
C10 | C26 | C14 | N13 | 4.4° | 0.5° |
C10 | C26 | C14 | N15 | 177.6° | 179.8° |
C10 | C26 | C14 | H26 | 180.0° | 179.8° |
C11 | C12 | N13 | H12 | 180.0° | 179.9° |
C11 | C12 | N13 | C14 | 0.9° | 0.1° |
H11 | C11 | C12 | N13 | 177.2° | 180.0° |
H11 | C11 | C12 | H12 | 2.9° | 0.0° |
C12 | N13 | C14 | N15 | 178.6° | 180.0° |
C12 | N13 | C14 | C26 | 4.5° | 0.3° |
H12 | C12 | N13 | C14 | 179.1° | 180.0° |
N13 | C14 | N15 | C26 | 173.2° | 179.7° |
N13 | C14 | N15 | C16 | 137.6° | 180.0° |
N13 | C14 | N15 | HN15 | 102.4° | 0.0° |
N13 | C14 | C26 | H26 | 175.6° | 179.7° |
C14 | N15 | C16 | HN15 | 120.0° | 180.0° |
C14 | N15 | C16 | C17 | 88.7° | 180.0° |
C14 | N15 | C16 | H161 | 151.3° | 60.0° |
C14 | N15 | C16 | H162 | 30.2° | 60.0° |
N15 | C14 | C26 | H26 | 2.4° | 0.0° |
C26 | C14 | N15 | C16 | 49.2° | 0.3° |
C26 | C14 | N15 | HN15 | 70.8° | 179.8° |
N15 | C16 | C17 | H161 | 120.0° | 120.0° |
N15 | C16 | C17 | H162 | 119.0° | 120.0° |
N15 | C16 | H161 | H162 | 119.0° | 120.0° |
N15 | C16 | C17 | C22 | 79.4° | 90.0° |
N15 | C16 | C17 | C18 | 96.7° | 89.8° |
HN15 | N15 | C16 | C17 | 31.3° | 0.0° |
HN15 | N15 | C16 | H161 | 88.7° | 120.0° |
HN15 | N15 | C16 | H162 | 150.2° | 119.9° |
C17 | C16 | H161 | H162 | 119.0° | 120.0° |
C16 | C17 | C22 | C18 | 175.9° | 179.7° |
C16 | C17 | C18 | C19 | 175.3° | 180.0° |
C16 | C17 | C18 | H18 | 4.7° | 0.0° |
C16 | C17 | C22 | C21 | 174.0° | 179.7° |
C16 | C17 | C22 | H22 | 6.0° | 0.0° |
H161 | C16 | C17 | C22 | 40.6° | 30.0° |
H161 | C16 | C17 | C18 | 143.3° | 150.3° |
H162 | C16 | C17 | C22 | 161.6° | 150.0° |
H162 | C16 | C17 | C18 | 22.2° | 30.3° |
C22 | C17 | C18 | C19 | 1.1° | 0.3° |
C22 | C17 | C18 | H18 | 178.9° | 179.7° |
C17 | C22 | C21 | C20 | 0.6° | 0.5° |
C17 | C22 | C21 | H22 | 180.0° | 179.7° |
C17 | C22 | C21 | H21 | 179.5° | 179.8° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 1.2° | 0.0° |
C17 | C18 | C19 | H19 | 178.8° | 179.9° |
C18 | C17 | C22 | C21 | 1.9° | 0.6° |
C18 | C17 | C22 | H22 | 178.1° | 179.8° |
C18 | C19 | C20 | H19 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 2.6° | 0.0° |
C18 | C19 | C20 | C23 | 178.6° | 180.0° |
H18 | C18 | C19 | C20 | 178.8° | 180.0° |
H18 | C18 | C19 | H19 | 1.1° | 0.1° |
C19 | C20 | C21 | C23 | 175.6° | 180.0° |
C19 | C20 | C21 | C22 | 1.7° | 0.2° |
C19 | C20 | C21 | H21 | 178.3° | 179.9° |
C19 | C20 | C23 | N24 | 2.5° | 180.0° |
C19 | C20 | C23 | N25 | 176.5° | 0.0° |
H19 | C19 | C20 | C21 | 177.4° | 179.9° |
H19 | C19 | C20 | C23 | 1.4° | 0.1° |
C20 | C21 | C22 | H21 | 180.0° | 179.7° |
C20 | C21 | C22 | H22 | 179.5° | 179.8° |
C21 | C20 | C23 | N24 | 173.4° | 0.0° |
C21 | C20 | C23 | N25 | 7.6° | 180.0° |
C23 | C20 | C21 | C22 | 177.3° | 179.7° |
C23 | C20 | C21 | H21 | 2.7° | 0.1° |
C20 | C23 | N24 | N25 | 179.0° | 180.0° |
C20 | C23 | N24 | H241 | 180.0° | 0.0° |
C20 | C23 | N24 | H242 | 0.0° | 180.0° |
C20 | C23 | N25 | HN25 | 0.6° | 0.0° |
H21 | C21 | C22 | H22 | 0.5° | 0.1° |
C23 | N24 | H241 | H242 | 180.0° | 180.0° |
N24 | C23 | N25 | HN25 | 179.5° | 180.0° |
N25 | C23 | N24 | H241 | 1.0° | 180.0° |
N25 | C23 | N24 | H242 | 179.0° | 0.0° |