77L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | C6 | sing | 1.36Å | 1.37Å | |
C19 | N17 | sing | 1.46Å | 1.47Å | |
C19 | C20 | sing | 1.53Å | 1.55Å | |
O14 | C1 | sing | 1.36Å | 1.35Å | |
N17 | C16 | sing | 1.35Å | 1.29Å | |
C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
C16 | C5 | sing | 1.48Å | 1.48Å | |
C16 | O18 | doub | 1.22Å | 1.24Å | |
C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
C20 | O21 | sing | 1.43Å | 1.45Å | |
C3 | C7 | sing | 1.48Å | 1.47Å | |
C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
C7 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | F13 | sing | 1.35Å | 1.34Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C20 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
N17 | H5 | sing | 0.97Å | 1.00Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
O21 | H8 | sing | 0.97Å | 0.95Å | |
O15 | H9 | sing | 0.97Å | 0.95Å | |
O14 | H10 | sing | 0.97Å | 0.95Å | |
C2 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O15 | C6 | C1 | 117.7° | 120.0° |
O15 | C6 | C5 | 122.1° | 120.1° |
C6 | O15 | H9 | 109.5° | 114.0° |
N17 | C19 | C20 | 112.1° | 109.4° |
C19 | N17 | C16 | 125.1° | 120.0° |
C19 | N17 | H5 | 117.4° | 120.0° |
N17 | C19 | H6 | 108.8° | 109.5° |
N17 | C19 | H7 | 108.8° | 109.5° |
C19 | C20 | O21 | 110.1° | 109.5° |
C19 | C20 | H3 | 109.3° | 109.4° |
C19 | C20 | H4 | 109.3° | 109.4° |
C20 | C19 | H6 | 108.8° | 109.4° |
C20 | C19 | H7 | 108.8° | 109.4° |
O14 | C1 | C6 | 116.8° | 120.0° |
O14 | C1 | C2 | 123.2° | 119.9° |
C1 | O14 | H10 | 109.5° | 114.0° |
N17 | C16 | C5 | 119.6° | 120.0° |
N17 | C16 | O18 | 120.8° | 120.0° |
C16 | N17 | H5 | 117.4° | 120.0° |
C1 | C6 | C5 | 120.1° | 119.9° |
C6 | C1 | C2 | 119.9° | 120.1° |
C6 | C5 | C16 | 124.7° | 120.1° |
C6 | C5 | C4 | 117.2° | 119.8° |
C1 | C2 | C3 | 122.3° | 120.2° |
C1 | C2 | H11 | 118.8° | 119.9° |
C5 | C16 | O18 | 119.3° | 120.0° |
C16 | C5 | C4 | 118.1° | 120.1° |
C5 | C4 | C3 | 124.8° | 119.8° |
C5 | C4 | H1 | 117.6° | 120.1° |
C2 | C3 | C4 | 115.4° | 120.1° |
C2 | C3 | C7 | 119.2° | 120.0° |
C3 | C2 | H11 | 118.9° | 119.9° |
C4 | C3 | C7 | 125.4° | 119.9° |
C3 | C4 | H1 | 117.6° | 120.1° |
O21 | C20 | H3 | 109.3° | 109.6° |
O21 | C20 | H4 | 109.3° | 109.5° |
C20 | O21 | H8 | 109.5° | 114.0° |
C3 | C7 | C8 | 120.5° | 120.1° |
C3 | C7 | C12 | 119.1° | 120.1° |
C7 | C8 | C9 | 122.0° | 119.9° |
C8 | C7 | C12 | 120.3° | 119.8° |
C7 | C8 | H2 | 119.0° | 120.0° |
C8 | C9 | C10 | 118.1° | 120.1° |
C9 | C8 | H2 | 119.0° | 120.1° |
C8 | C9 | H14 | 121.0° | 120.0° |
C7 | C12 | C11 | 119.2° | 119.9° |
C7 | C12 | H12 | 120.4° | 120.0° |
C9 | C10 | C11 | 121.2° | 120.2° |
C9 | C10 | F13 | 120.2° | 119.9° |
C10 | C9 | H14 | 121.0° | 119.9° |
C12 | C11 | C10 | 119.1° | 120.1° |
C11 | C12 | H12 | 120.4° | 120.1° |
C12 | C11 | H13 | 120.5° | 119.9° |
C11 | C10 | F13 | 118.6° | 119.9° |
C10 | C11 | H13 | 120.5° | 120.0° |
H3 | C20 | H4 | 109.5° | 109.4° |
H6 | C19 | H7 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | C6 | C1 | O14 | 4.0° | 0.0° |
O15 | C6 | C1 | C5 | 177.2° | 180.0° |
O15 | C6 | C1 | C2 | 173.5° | 180.0° |
O15 | C6 | C5 | C16 | 5.4° | 0.0° |
O15 | C6 | C5 | C4 | 172.3° | 179.9° |
N17 | C19 | C20 | H6 | 120.4° | 120.0° |
N17 | C19 | C20 | H7 | 120.4° | 120.0° |
C19 | N17 | C16 | H5 | 180.0° | 179.9° |
C19 | N17 | C16 | C5 | 172.1° | 180.0° |
C19 | N17 | C16 | O18 | 0.5° | 0.1° |
N17 | C19 | C20 | O21 | 63.7° | 65.0° |
N17 | C19 | C20 | H3 | 176.2° | 174.9° |
N17 | C19 | C20 | H4 | 56.4° | 55.0° |
N17 | C19 | H6 | H7 | 118.8° | 120.1° |
C20 | C19 | N17 | C16 | 79.7° | 180.0° |
C19 | C20 | O21 | H3 | 120.1° | 120.0° |
C19 | C20 | O21 | H4 | 120.1° | 120.0° |
C19 | C20 | H3 | H4 | 119.7° | 119.9° |
C20 | C19 | N17 | H5 | 100.4° | 0.0° |
C20 | C19 | H6 | H7 | 118.8° | 119.9° |
C19 | C20 | O21 | H8 | 180.0° | 180.0° |
O14 | C1 | C6 | C2 | 177.4° | 180.0° |
O14 | C1 | C6 | C5 | 178.8° | 180.0° |
O14 | C1 | C2 | C3 | 179.8° | 180.0° |
O14 | C1 | C2 | H11 | 0.2° | 0.0° |
N17 | C16 | C5 | C6 | 7.0° | 180.0° |
N17 | C16 | C5 | O18 | 172.7° | 180.0° |
N17 | C16 | C5 | C4 | 175.3° | 0.1° |
C16 | N17 | C19 | H6 | 159.9° | 60.1° |
C16 | N17 | C19 | H7 | 40.7° | 60.0° |
C1 | C6 | C5 | C16 | 177.5° | 180.0° |
C1 | C6 | C5 | C4 | 4.8° | 0.0° |
C6 | C1 | C2 | C3 | 2.9° | 0.1° |
C1 | C6 | O15 | H9 | 180.0° | 90.0° |
C6 | C1 | O14 | H10 | 180.0° | 90.0° |
C6 | C1 | C2 | H11 | 177.1° | 180.0° |
C5 | C6 | C1 | C2 | 3.7° | 0.0° |
C6 | C5 | C16 | C4 | 177.7° | 180.0° |
C6 | C5 | C16 | O18 | 179.7° | 0.0° |
C6 | C5 | C4 | C3 | 5.5° | 0.0° |
C6 | C5 | C4 | H1 | 174.5° | 179.8° |
C5 | C6 | O15 | H9 | 2.9° | 90.0° |
C1 | C2 | C3 | H11 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 3.2° | 0.0° |
C1 | C2 | C3 | C7 | 177.3° | 179.8° |
C2 | C1 | O14 | H10 | 2.6° | 90.0° |
C16 | C5 | C4 | C3 | 176.6° | 180.0° |
C16 | C5 | C4 | H1 | 3.4° | 0.2° |
C5 | C16 | N17 | H5 | 7.9° | 0.0° |
O18 | C16 | C5 | C4 | 2.6° | 180.0° |
O18 | C16 | N17 | H5 | 179.5° | 180.0° |
C5 | C4 | C3 | C2 | 4.6° | 0.0° |
C5 | C4 | C3 | H1 | 180.0° | 179.8° |
C5 | C4 | C3 | C7 | 176.0° | 179.8° |
C2 | C3 | C4 | C7 | 179.4° | 179.8° |
C2 | C3 | C7 | C8 | 34.8° | 179.5° |
C2 | C3 | C7 | C12 | 148.2° | 0.2° |
C2 | C3 | C4 | H1 | 175.4° | 179.8° |
C4 | C3 | C7 | C8 | 144.6° | 0.3° |
C4 | C3 | C7 | C12 | 32.4° | 180.0° |
C4 | C3 | C2 | H11 | 176.8° | 180.0° |
O21 | C20 | H3 | H4 | 119.7° | 120.0° |
O21 | C20 | C19 | H6 | 56.7° | 175.0° |
O21 | C20 | C19 | H7 | 175.9° | 55.0° |
C3 | C7 | C8 | C12 | 177.0° | 179.7° |
C3 | C7 | C8 | C9 | 179.0° | 179.7° |
C3 | C7 | C12 | C11 | 178.5° | 179.6° |
C7 | C3 | C4 | H1 | 4.0° | 0.0° |
C3 | C7 | C8 | H2 | 1.0° | 0.2° |
C7 | C3 | C2 | H11 | 2.7° | 0.2° |
C3 | C7 | C12 | H12 | 1.5° | 0.3° |
C7 | C8 | C9 | H2 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 4.7° | 0.0° |
C8 | C7 | C12 | C11 | 1.5° | 0.1° |
C8 | C7 | C12 | H12 | 178.6° | 180.0° |
C7 | C8 | C9 | H14 | 175.4° | 180.0° |
C9 | C8 | C7 | C12 | 4.0° | 0.0° |
C8 | C9 | C10 | H14 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 3.0° | 0.0° |
C8 | C9 | C10 | F13 | 179.9° | 179.9° |
C7 | C12 | C11 | H12 | 180.0° | 180.0° |
C7 | C12 | C11 | C10 | 0.1° | 0.1° |
C12 | C7 | C8 | H2 | 176.0° | 179.9° |
C7 | C12 | C11 | H13 | 179.8° | 180.0° |
C9 | C10 | C11 | C12 | 0.6° | 0.1° |
C9 | C10 | C11 | F13 | 176.9° | 179.9° |
C10 | C9 | C8 | H2 | 175.3° | 179.9° |
C9 | C10 | C11 | H13 | 179.4° | 180.0° |
C12 | C11 | C10 | H13 | 180.0° | 179.9° |
C12 | C11 | C10 | F13 | 177.6° | 180.0° |
C10 | C11 | C12 | H12 | 179.8° | 180.0° |
C11 | C10 | C9 | H14 | 177.1° | 180.0° |
F13 | C10 | C11 | H13 | 2.4° | 0.1° |
F13 | C10 | C9 | H14 | 0.2° | 0.1° |
H2 | C8 | C9 | H14 | 4.7° | 0.1° |
H3 | C20 | C19 | H6 | 63.4° | 54.9° |
H3 | C20 | C19 | H7 | 55.8° | 65.1° |
H3 | C20 | O21 | H8 | 59.9° | 60.0° |
H4 | C20 | C19 | H6 | 176.8° | 65.0° |
H4 | C20 | C19 | H7 | 64.0° | 175.0° |
H4 | C20 | O21 | H8 | 59.9° | 60.0° |
H5 | N17 | C19 | H6 | 20.0° | 120.0° |
H5 | N17 | C19 | H7 | 139.3° | 119.9° |
H12 | C12 | C11 | H13 | 0.2° | 0.0° |