W8I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.54Å | |
C17 | N12 | sing | 1.47Å | 1.46Å | |
C18 | C15 | sing | 1.53Å | 1.55Å | |
C16 | C15 | sing | 1.53Å | 1.54Å | |
N12 | C13 | sing | 1.47Å | 1.46Å | |
N12 | C5 | sing | 1.39Å | 1.41Å | |
C15 | N19 | sing | 1.47Å | 1.47Å | |
C15 | C14 | sing | 1.53Å | 1.57Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C6 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
C6 | N3 | sing | 1.31Å | 1.35Å | Aromatic |
C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
N3 | C1 | doub | 1.34Å | 1.35Å | Aromatic |
N4 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
C1 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
C1 | N10 | sing | 1.34Å | 1.36Å | Aromatic |
C2 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
N10 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C9 | S11 | sing | 1.76Å | 1.76Å | |
C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | CL2 | sing | 1.74Å | 1.72Å | |
C20 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C20 | S11 | sing | 1.76Å | 1.76Å | |
C25 | CL1 | sing | 1.74Å | 1.75Å | |
C18 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C18 | H3 | sing | 1.09Å | 1.10Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.09Å | 1.10Å | |
C13 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C22 | H13 | sing | 1.08Å | 1.08Å | |
C7 | H14 | sing | 1.08Å | 1.08Å | |
C6 | H15 | sing | 1.08Å | 1.08Å | |
C21 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.08Å | 1.08Å | |
N19 | H18 | sing | 1.01Å | 1.00Å | |
N19 | H19 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | N12 | 111.5° | 109.5° |
C17 | C16 | C15 | 112.0° | 109.2° |
C16 | C17 | H8 | 108.9° | 109.5° |
C16 | C17 | H9 | 109.0° | 109.4° |
C17 | C16 | H10 | 108.9° | 109.5° |
C17 | C16 | H11 | 108.8° | 109.5° |
C17 | N12 | C13 | 115.2° | 111.2° |
C17 | N12 | C5 | 117.7° | 111.0° |
N12 | C17 | H8 | 109.0° | 109.5° |
N12 | C17 | H9 | 109.0° | 109.5° |
C18 | C15 | C16 | 111.3° | 109.5° |
C18 | C15 | N19 | 107.2° | 109.5° |
C18 | C15 | C14 | 111.2° | 109.5° |
C15 | C18 | H1 | 109.5° | 109.5° |
C15 | C18 | H2 | 109.5° | 109.5° |
C15 | C18 | H3 | 109.5° | 109.5° |
C16 | C15 | N19 | 106.1° | 109.6° |
C16 | C15 | C14 | 112.2° | 109.2° |
C15 | C16 | H10 | 108.8° | 109.5° |
C15 | C16 | H11 | 108.8° | 109.5° |
C13 | N12 | C5 | 116.2° | 110.9° |
N12 | C13 | C14 | 109.2° | 109.5° |
N12 | C13 | H6 | 109.5° | 109.5° |
N12 | C13 | H7 | 109.5° | 109.4° |
N12 | C5 | C6 | 122.7° | 119.8° |
N12 | C5 | N4 | 117.0° | 119.8° |
N19 | C15 | C14 | 108.6° | 109.6° |
C15 | N19 | H18 | 109.5° | 111.0° |
C15 | N19 | H19 | 109.5° | 111.0° |
C15 | C14 | C13 | 110.9° | 109.3° |
C15 | C14 | H4 | 109.1° | 109.5° |
C15 | C14 | H5 | 109.1° | 109.5° |
C13 | C14 | H4 | 109.1° | 109.5° |
C13 | C14 | H5 | 109.1° | 109.5° |
C14 | C13 | H6 | 109.5° | 109.5° |
C14 | C13 | H7 | 109.5° | 109.5° |
C5 | C6 | N3 | 121.1° | 120.6° |
C6 | C5 | N4 | 120.2° | 120.4° |
C5 | C6 | H15 | 119.4° | 119.7° |
C6 | N3 | C1 | 119.1° | 119.9° |
N3 | C6 | H15 | 119.4° | 119.7° |
C5 | N4 | C2 | 118.7° | 119.7° |
N3 | C1 | C2 | 119.5° | 119.4° |
N3 | C1 | N10 | 118.9° | 120.7° |
N4 | C2 | C1 | 121.4° | 119.9° |
N4 | C2 | C7 | 118.9° | 121.0° |
C2 | C1 | N10 | 121.6° | 119.9° |
C1 | C2 | C7 | 119.7° | 119.1° |
C1 | N10 | C9 | 118.8° | 121.4° |
C2 | C7 | C8 | 117.7° | 118.3° |
C2 | C7 | H14 | 121.2° | 120.8° |
C23 | C22 | C21 | 119.6° | 120.1° |
C22 | C23 | C24 | 119.5° | 120.1° |
C23 | C22 | H13 | 120.2° | 120.0° |
C22 | C23 | H17 | 120.3° | 119.9° |
C22 | C21 | C20 | 120.4° | 120.0° |
C21 | C22 | H13 | 120.2° | 119.9° |
C22 | C21 | H16 | 119.8° | 120.0° |
N10 | C9 | C8 | 122.5° | 121.5° |
N10 | C9 | S11 | 119.1° | 119.3° |
C23 | C24 | C25 | 121.1° | 120.1° |
C23 | C24 | CL2 | 121.0° | 120.0° |
C24 | C23 | H17 | 120.2° | 120.0° |
C7 | C8 | C9 | 119.7° | 119.9° |
C7 | C8 | H12 | 120.2° | 120.0° |
C8 | C7 | H14 | 121.1° | 120.9° |
C21 | C20 | C25 | 120.4° | 119.8° |
C21 | C20 | S11 | 120.7° | 120.1° |
C20 | C21 | H16 | 119.8° | 120.0° |
C8 | C9 | S11 | 118.4° | 119.2° |
C9 | C8 | H12 | 120.1° | 120.1° |
C9 | S11 | C20 | 105.5° | 100.0° |
C25 | C24 | CL2 | 118.0° | 120.0° |
C24 | C25 | C20 | 119.1° | 119.9° |
C24 | C25 | CL1 | 119.0° | 120.1° |
C25 | C20 | S11 | 119.0° | 120.1° |
C20 | C25 | CL1 | 121.9° | 120.0° |
H1 | C18 | H2 | 109.5° | 109.5° |
H1 | C18 | H3 | 109.4° | 109.4° |
H2 | C18 | H3 | 109.5° | 109.5° |
H4 | C14 | H5 | 109.5° | 109.5° |
H6 | C13 | H7 | 109.5° | 109.5° |
H8 | C17 | H9 | 109.5° | 109.5° |
H10 | C16 | H11 | 109.5° | 109.6° |
H18 | N19 | H19 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | N12 | H8 | 120.3° | 120.1° |
C16 | C17 | N12 | H9 | 120.3° | 119.9° |
C17 | C16 | C15 | C18 | 77.8° | 177.5° |
C17 | C16 | C15 | H10 | 120.4° | 120.0° |
C17 | C16 | C15 | H11 | 120.3° | 119.9° |
C16 | C17 | N12 | C13 | 57.2° | 61.8° |
C16 | C17 | N12 | C5 | 85.7° | 174.2° |
C17 | C16 | C15 | N19 | 166.0° | 62.3° |
C17 | C16 | C15 | C14 | 47.6° | 57.7° |
C16 | C17 | H8 | H9 | 119.0° | 119.9° |
C17 | C16 | H10 | H11 | 118.8° | 120.1° |
N12 | C17 | C16 | C15 | 49.1° | 59.2° |
C17 | N12 | C13 | C5 | 143.5° | 124.1° |
C17 | N12 | C13 | C14 | 60.4° | 61.8° |
C17 | N12 | C5 | C6 | 11.6° | 180.0° |
C17 | N12 | C5 | N4 | 168.6° | 0.1° |
C17 | N12 | C13 | H6 | 179.7° | 178.2° |
C17 | N12 | C13 | H7 | 59.6° | 58.2° |
N12 | C17 | H8 | H9 | 119.1° | 120.0° |
N12 | C17 | C16 | H10 | 169.5° | 60.7° |
N12 | C17 | C16 | H11 | 71.2° | 179.1° |
C18 | C15 | C16 | N19 | 116.3° | 120.2° |
C18 | C15 | C16 | C14 | 125.3° | 119.8° |
C18 | C15 | N19 | C14 | 120.3° | 120.1° |
C18 | C15 | C14 | C13 | 74.1° | 177.6° |
C15 | C18 | H1 | H2 | 120.0° | 120.0° |
C15 | C18 | H1 | H3 | 120.0° | 120.0° |
C15 | C18 | H2 | H3 | 120.0° | 120.1° |
C18 | C15 | C14 | H4 | 46.1° | 62.5° |
C18 | C15 | C14 | H5 | 165.7° | 57.5° |
C18 | C15 | C16 | H10 | 42.6° | 57.6° |
C18 | C15 | C16 | H11 | 161.9° | 62.6° |
C18 | C15 | N19 | H18 | 180.0° | 60.0° |
C18 | C15 | N19 | H19 | 60.0° | 64.0° |
C16 | C15 | N19 | C14 | 120.8° | 119.8° |
C16 | C15 | C14 | C13 | 51.2° | 57.7° |
C16 | C15 | C18 | H1 | 180.0° | 60.0° |
C16 | C15 | C18 | H2 | 60.0° | 180.0° |
C16 | C15 | C18 | H3 | 60.0° | 60.0° |
C16 | C15 | C14 | H4 | 171.4° | 177.6° |
C16 | C15 | C14 | H5 | 69.0° | 62.3° |
C15 | C16 | C17 | H8 | 169.4° | 60.8° |
C15 | C16 | C17 | H9 | 71.2° | 179.2° |
C15 | C16 | H10 | H11 | 118.8° | 120.1° |
C16 | C15 | N19 | H18 | 61.0° | 179.8° |
C16 | C15 | N19 | H19 | 179.0° | 56.1° |
N12 | C13 | C14 | C15 | 55.6° | 59.2° |
N12 | C13 | C14 | H6 | 120.0° | 120.0° |
N12 | C13 | C14 | H7 | 120.0° | 120.0° |
C13 | N12 | C5 | C6 | 154.1° | 55.8° |
C13 | N12 | C5 | N4 | 26.1° | 124.3° |
N12 | C13 | C14 | H4 | 175.8° | 179.1° |
N12 | C13 | C14 | H5 | 64.6° | 60.8° |
N12 | C13 | H6 | H7 | 120.1° | 120.0° |
C13 | N12 | C17 | H8 | 177.5° | 58.2° |
C13 | N12 | C17 | H9 | 63.1° | 178.3° |
C5 | N12 | C13 | C14 | 83.1° | 174.2° |
N12 | C5 | C6 | N4 | 179.7° | 179.9° |
N12 | C5 | C6 | N3 | 180.0° | 180.0° |
N12 | C5 | N4 | C2 | 179.9° | 179.9° |
C5 | N12 | C13 | H6 | 36.9° | 54.2° |
C5 | N12 | C13 | H7 | 156.9° | 65.8° |
C5 | N12 | C17 | H8 | 34.5° | 65.8° |
C5 | N12 | C17 | H9 | 153.9° | 54.2° |
N12 | C5 | C6 | H15 | 0.1° | 0.1° |
N19 | C15 | C14 | C13 | 168.1° | 62.4° |
N19 | C15 | C18 | H1 | 64.4° | 60.2° |
N19 | C15 | C18 | H2 | 175.6° | 59.8° |
N19 | C15 | C18 | H3 | 55.6° | 179.8° |
N19 | C15 | C14 | H4 | 71.7° | 57.6° |
N19 | C15 | C14 | H5 | 47.9° | 177.6° |
N19 | C15 | C16 | H10 | 73.6° | 177.7° |
N19 | C15 | C16 | H11 | 45.6° | 57.6° |
C15 | N19 | H18 | H19 | 120.0° | 124.0° |
C15 | C14 | C13 | H4 | 120.2° | 119.9° |
C15 | C14 | C13 | H5 | 120.2° | 120.0° |
C14 | C15 | C18 | H1 | 54.1° | 179.6° |
C14 | C15 | C18 | H2 | 65.9° | 60.4° |
C14 | C15 | C18 | H3 | 174.1° | 59.7° |
C15 | C14 | H4 | H5 | 119.4° | 120.1° |
C15 | C14 | C13 | H6 | 175.5° | 179.2° |
C15 | C14 | C13 | H7 | 64.4° | 60.8° |
C14 | C15 | C16 | H10 | 168.0° | 62.3° |
C14 | C15 | C16 | H11 | 72.8° | 177.6° |
C14 | C15 | N19 | H18 | 59.8° | 60.1° |
C14 | C15 | N19 | H19 | 60.3° | 175.9° |
C13 | C14 | H4 | H5 | 119.3° | 120.1° |
C14 | C13 | H6 | H7 | 120.1° | 120.0° |
C5 | C6 | N3 | H15 | 180.0° | 179.9° |
C5 | C6 | N3 | C1 | 0.1° | 0.1° |
C6 | C5 | N4 | C2 | 0.1° | 0.0° |
N3 | C6 | C5 | N4 | 0.2° | 0.1° |
C6 | N3 | C1 | C2 | 0.0° | 0.0° |
C6 | N3 | C1 | N10 | 180.0° | 180.0° |
C5 | N4 | C2 | C1 | 0.0° | 0.0° |
C5 | N4 | C2 | C7 | 179.9° | 180.0° |
N4 | C5 | C6 | H15 | 179.8° | 180.0° |
N3 | C1 | C2 | N4 | 0.1° | 0.0° |
N3 | C1 | C2 | N10 | 179.9° | 180.0° |
N3 | C1 | C2 | C7 | 179.8° | 180.0° |
N3 | C1 | N10 | C9 | 179.5° | 180.0° |
C1 | N3 | C6 | H15 | 179.9° | 180.0° |
N4 | C2 | C1 | C7 | 179.9° | 180.0° |
N4 | C2 | C1 | N10 | 180.0° | 180.0° |
N4 | C2 | C7 | C8 | 179.5° | 180.0° |
N4 | C2 | C7 | H14 | 0.5° | 0.1° |
C2 | C1 | N10 | C9 | 0.6° | 0.0° |
C1 | C2 | C7 | C8 | 0.6° | 0.0° |
C1 | C2 | C7 | H14 | 179.4° | 179.9° |
N10 | C1 | C2 | C7 | 0.1° | 0.0° |
C1 | N10 | C9 | C8 | 0.8° | 0.0° |
C1 | N10 | C9 | S11 | 179.4° | 179.9° |
C2 | C7 | C8 | H14 | 180.0° | 179.9° |
C2 | C7 | C8 | C9 | 0.4° | 0.1° |
C2 | C7 | C8 | H12 | 179.6° | 179.9° |
C23 | C22 | C21 | H13 | 180.0° | 179.6° |
C22 | C23 | C24 | H17 | 180.0° | 180.0° |
C23 | C22 | C21 | C20 | 0.7° | 0.0° |
C22 | C23 | C24 | C25 | 0.7° | 0.1° |
C22 | C23 | C24 | CL2 | 179.8° | 180.0° |
C23 | C22 | C21 | H16 | 179.3° | 180.0° |
C21 | C22 | C23 | C24 | 0.8° | 0.0° |
C22 | C21 | C20 | H16 | 180.0° | 180.0° |
C22 | C21 | C20 | C25 | 0.5° | 0.0° |
C22 | C21 | C20 | S11 | 180.0° | 179.9° |
C21 | C22 | C23 | H17 | 179.2° | 180.0° |
N10 | C9 | C8 | C7 | 0.3° | 0.1° |
N10 | C9 | C8 | S11 | 179.8° | 179.9° |
N10 | C9 | S11 | C20 | 38.5° | 6.4° |
N10 | C9 | C8 | H12 | 179.7° | 179.9° |
C23 | C24 | C25 | CL2 | 179.5° | 179.9° |
C23 | C24 | C25 | C20 | 0.5° | 0.1° |
C23 | C24 | C25 | CL1 | 179.7° | 180.0° |
C24 | C23 | C22 | H13 | 179.2° | 179.7° |
C7 | C8 | C9 | H12 | 180.0° | 180.0° |
C7 | C8 | C9 | S11 | 179.9° | 180.0° |
C21 | C20 | S11 | C9 | 36.8° | 103.8° |
C21 | C20 | C25 | C24 | 0.4° | 0.0° |
C21 | C20 | C25 | S11 | 179.4° | 180.0° |
C21 | C20 | C25 | CL1 | 179.8° | 179.9° |
C20 | C21 | C22 | H13 | 179.3° | 179.7° |
C8 | C9 | S11 | C20 | 141.3° | 173.5° |
C9 | C8 | C7 | H14 | 179.6° | 179.9° |
C9 | S11 | C20 | C25 | 142.6° | 76.2° |
S11 | C9 | C8 | H12 | 0.1° | 0.0° |
C24 | C25 | C20 | CL1 | 179.8° | 179.9° |
C24 | C25 | C20 | S11 | 179.9° | 179.9° |
C25 | C24 | C23 | H17 | 179.3° | 180.0° |
CL2 | C24 | C25 | C20 | 180.0° | 180.0° |
CL2 | C24 | C25 | CL1 | 0.2° | 0.1° |
CL2 | C24 | C23 | H17 | 0.2° | 0.1° |
C25 | C20 | C21 | H16 | 179.5° | 180.0° |
S11 | C20 | C25 | CL1 | 0.4° | 0.0° |
S11 | C20 | C21 | H16 | 0.1° | 0.0° |
H1 | C18 | H2 | H3 | 120.0° | 120.0° |
H4 | C14 | C13 | H6 | 64.2° | 60.9° |
H4 | C14 | C13 | H7 | 55.8° | 59.1° |
H5 | C14 | C13 | H6 | 55.3° | 59.2° |
H5 | C14 | C13 | H7 | 175.4° | 179.2° |
H8 | C17 | C16 | H10 | 70.2° | 179.2° |
H8 | C17 | C16 | H11 | 49.1° | 59.1° |
H9 | C17 | C16 | H10 | 49.2° | 59.3° |
H9 | C17 | C16 | H11 | 168.4° | 60.9° |
H12 | C8 | C7 | H14 | 0.4° | 0.1° |
H13 | C22 | C21 | H16 | 0.7° | 0.4° |
H13 | C22 | C23 | H17 | 0.8° | 0.4° |