J7G
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C9 | N8 | sing | 1.32Å | 1.35Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C16 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
N3 | C5 | sing | 1.40Å | 1.42Å | |
N3 | C2 | sing | 1.35Å | 1.35Å | |
C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
N8 | C7 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C2 | sing | 1.35Å | 1.36Å | |
N1 | C11 | sing | 1.40Å | 1.42Å | |
C15 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
C2 | O4 | doub | 1.22Å | 1.23Å | |
C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | CL7 | sing | 1.74Å | 1.74Å | |
N14 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C13 | C18 | sing | 1.43Å | 1.44Å | |
C18 | C19 | trip | 1.17Å | 1.20Å | |
C19 | C20 | sing | 1.43Å | 1.44Å | |
C20 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
C22 | C26 | sing | 1.48Å | 1.52Å | |
O28 | C26 | doub | 1.21Å | 1.23Å | |
C26 | O27 | sing | 1.35Å | 1.35Å | |
C12 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C23 | H5 | sing | 1.08Å | 1.08Å | |
C24 | H6 | sing | 1.08Å | 1.08Å | |
C25 | H7 | sing | 1.08Å | 1.08Å | |
N1 | H8 | sing | 0.97Å | 1.00Å | |
N3 | H9 | sing | 0.97Å | 1.00Å | |
C6 | H10 | sing | 1.08Å | 1.08Å | |
C9 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H12 | sing | 1.08Å | 1.08Å | |
O27 | H13 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | C5 | 119.8° | 119.1° |
C10 | C9 | N8 | 119.5° | 120.9° |
C10 | C9 | H11 | 120.3° | 119.6° |
C9 | C10 | H12 | 120.0° | 120.5° |
C10 | C5 | N3 | 117.6° | 120.9° |
C10 | C5 | C6 | 119.2° | 118.3° |
C5 | C10 | H12 | 120.1° | 120.4° |
C9 | N8 | C7 | 122.0° | 121.9° |
N8 | C9 | H11 | 120.3° | 119.6° |
C15 | C16 | C11 | 119.4° | 119.4° |
C16 | C15 | N14 | 118.9° | 121.0° |
C16 | C15 | H2 | 120.5° | 119.5° |
C15 | C16 | H3 | 120.3° | 120.3° |
C16 | C11 | N1 | 116.1° | 120.8° |
C16 | C11 | C12 | 119.7° | 118.4° |
C11 | C16 | H3 | 120.3° | 120.3° |
C5 | N3 | C2 | 129.5° | 120.0° |
N3 | C5 | C6 | 123.1° | 120.8° |
C5 | N3 | H9 | 115.2° | 120.0° |
N3 | C2 | N1 | 113.0° | 120.0° |
N3 | C2 | O4 | 123.0° | 120.0° |
C2 | N3 | H9 | 115.3° | 120.0° |
C5 | C6 | C7 | 118.6° | 119.0° |
C5 | C6 | H10 | 120.7° | 120.5° |
N8 | C7 | C6 | 120.7° | 120.8° |
N8 | C7 | CL7 | 119.3° | 119.6° |
C2 | N1 | C11 | 130.5° | 120.0° |
N1 | C2 | O4 | 123.8° | 120.0° |
C2 | N1 | H8 | 114.8° | 120.0° |
N1 | C11 | C12 | 124.1° | 120.8° |
C11 | N1 | H8 | 114.8° | 120.1° |
C15 | N14 | C13 | 123.9° | 121.7° |
N14 | C15 | H2 | 120.6° | 119.5° |
C11 | C12 | C13 | 118.8° | 118.9° |
C11 | C12 | H1 | 120.6° | 120.5° |
C6 | C7 | CL7 | 120.0° | 119.6° |
C7 | C6 | H10 | 120.7° | 120.5° |
N14 | C13 | C12 | 119.3° | 120.6° |
N14 | C13 | C18 | 117.8° | 119.7° |
C12 | C13 | C18 | 122.9° | 119.7° |
C13 | C12 | H1 | 120.6° | 120.6° |
C13 | C18 | C19 | 178.1° | 180.0° |
C18 | C19 | C20 | 179.0° | 180.0° |
C19 | C20 | C25 | 119.5° | 120.1° |
C19 | C20 | C21 | 120.4° | 120.0° |
C25 | C20 | C21 | 120.1° | 119.8° |
C20 | C25 | C24 | 119.8° | 120.2° |
C20 | C25 | H7 | 120.1° | 119.9° |
C20 | C21 | C22 | 120.6° | 119.7° |
C20 | C21 | H4 | 119.7° | 120.2° |
C25 | C24 | C23 | 119.9° | 120.3° |
C25 | C24 | H6 | 120.1° | 119.9° |
C24 | C25 | H7 | 120.1° | 119.9° |
C21 | C22 | C23 | 118.9° | 119.8° |
C21 | C22 | C26 | 120.9° | 120.1° |
C22 | C21 | H4 | 119.7° | 120.1° |
C24 | C23 | C22 | 120.8° | 120.2° |
C24 | C23 | H5 | 119.6° | 119.9° |
C23 | C24 | H6 | 120.0° | 119.8° |
C23 | C22 | C26 | 120.2° | 120.1° |
C22 | C23 | H5 | 119.6° | 119.9° |
C22 | C26 | O28 | 119.5° | 120.0° |
C22 | C26 | O27 | 119.8° | 120.0° |
O28 | C26 | O27 | 120.7° | 120.0° |
C26 | O27 | H13 | 109.5° | 117.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C10 | C5 | H12 | 180.0° | 179.5° |
C10 | C9 | N8 | H11 | 180.0° | 179.7° |
C9 | C10 | C5 | N3 | 179.3° | 179.7° |
C9 | C10 | C5 | C6 | 2.5° | 0.5° |
C10 | C9 | N8 | C7 | 0.2° | 0.3° |
C5 | C10 | C9 | N8 | 1.3° | 0.6° |
C10 | C5 | N3 | C6 | 176.7° | 179.8° |
C10 | C5 | N3 | C2 | 171.7° | 35.2° |
C10 | C5 | C6 | C7 | 2.2° | 0.2° |
C10 | C5 | N3 | H9 | 8.3° | 144.8° |
C10 | C5 | C6 | H10 | 177.8° | 179.8° |
C5 | C10 | C9 | H11 | 178.7° | 179.8° |
C9 | N8 | C7 | C6 | 0.5° | 0.0° |
C9 | N8 | C7 | CL7 | 179.8° | 180.0° |
N8 | C9 | C10 | H12 | 178.7° | 180.0° |
C15 | C16 | C11 | H3 | 180.0° | 180.0° |
C15 | C16 | C11 | N1 | 177.5° | 179.7° |
C16 | C15 | N14 | H2 | 180.0° | 180.0° |
C15 | C16 | C11 | C12 | 1.4° | 0.1° |
C16 | C15 | N14 | C13 | 1.1° | 0.0° |
C16 | C11 | N1 | C2 | 161.3° | 26.2° |
C16 | C11 | N1 | C12 | 176.0° | 179.7° |
C11 | C16 | C15 | N14 | 0.3° | 0.0° |
C16 | C11 | C12 | C13 | 1.1° | 0.0° |
C16 | C11 | C12 | H1 | 178.9° | 180.0° |
C11 | C16 | C15 | H2 | 179.6° | 180.0° |
C16 | C11 | N1 | H8 | 18.7° | 153.8° |
C5 | N3 | C2 | H9 | 180.0° | 180.0° |
C5 | N3 | C2 | N1 | 179.1° | 175.6° |
C5 | N3 | C2 | O4 | 5.6° | 4.7° |
N3 | C5 | C6 | C7 | 178.8° | 180.0° |
N3 | C5 | C6 | H10 | 1.2° | 0.0° |
N3 | C5 | C10 | H12 | 0.7° | 0.2° |
C2 | N3 | C5 | C6 | 5.0° | 145.1° |
N3 | C2 | N1 | O4 | 175.3° | 179.7° |
N3 | C2 | N1 | C11 | 178.7° | 174.5° |
N3 | C2 | N1 | H8 | 1.3° | 5.5° |
C5 | C6 | C7 | N8 | 0.7° | 0.0° |
C5 | C6 | C7 | H10 | 180.0° | 180.0° |
C5 | C6 | C7 | CL7 | 178.6° | 180.0° |
C6 | C5 | N3 | H9 | 175.0° | 34.9° |
C6 | C5 | C10 | H12 | 177.5° | 180.0° |
N8 | C7 | C6 | CL7 | 179.3° | 180.0° |
N8 | C7 | C6 | H10 | 179.3° | 179.9° |
C7 | N8 | C9 | H11 | 179.8° | 180.0° |
C2 | N1 | C11 | H8 | 180.0° | 180.0° |
C2 | N1 | C11 | C12 | 14.7° | 154.2° |
N1 | C2 | N3 | H9 | 0.9° | 4.3° |
C11 | N1 | C2 | O4 | 6.0° | 5.8° |
N1 | C11 | C12 | C13 | 176.9° | 179.7° |
N1 | C11 | C12 | H1 | 3.1° | 0.3° |
N1 | C11 | C16 | H3 | 2.5° | 0.3° |
C15 | N14 | C13 | C12 | 1.4° | 0.0° |
C15 | N14 | C13 | C18 | 179.6° | 180.0° |
N14 | C15 | C16 | H3 | 179.7° | 180.0° |
O4 | C2 | N1 | H8 | 174.0° | 174.2° |
O4 | C2 | N3 | H9 | 174.4° | 175.4° |
C11 | C12 | C13 | N14 | 0.3° | 0.0° |
C11 | C12 | C13 | H1 | 180.0° | 180.0° |
C11 | C12 | C13 | C18 | 178.4° | 180.0° |
C12 | C11 | C16 | H3 | 178.6° | 180.0° |
C12 | C11 | N1 | H8 | 165.3° | 25.8° |
CL7 | C7 | C6 | H10 | 1.4° | 0.0° |
N14 | C13 | C12 | C18 | 178.2° | 180.0° |
N14 | C13 | C18 | C19 | 3.6° | 81.1° |
N14 | C13 | C12 | H1 | 179.7° | 180.0° |
C13 | N14 | C15 | H2 | 178.9° | 179.9° |
C12 | C13 | C18 | C19 | 178.2° | 98.9° |
C13 | C18 | C19 | C20 | 151.5° | 87.4° |
C18 | C13 | C12 | H1 | 1.6° | 0.0° |
C18 | C19 | C20 | C25 | 117.2° | 6.3° |
C18 | C19 | C20 | C21 | 61.4° | 174.0° |
C19 | C20 | C25 | C21 | 178.5° | 179.8° |
C19 | C20 | C25 | C24 | 178.6° | 179.7° |
C19 | C20 | C21 | C22 | 178.8° | 180.0° |
C19 | C20 | C21 | H4 | 1.2° | 0.0° |
C19 | C20 | C25 | H7 | 1.4° | 0.0° |
C20 | C25 | C24 | H7 | 180.0° | 179.7° |
C25 | C20 | C21 | C22 | 0.3° | 0.3° |
C20 | C25 | C24 | C23 | 0.3° | 0.5° |
C25 | C20 | C21 | H4 | 179.7° | 179.7° |
C20 | C25 | C24 | H6 | 179.7° | 179.7° |
C21 | C20 | C25 | C24 | 0.0° | 0.5° |
C20 | C21 | C22 | H4 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.3° | 0.0° |
C20 | C21 | C22 | C26 | 178.0° | 180.0° |
C21 | C20 | C25 | H7 | 180.0° | 179.7° |
C25 | C24 | C23 | H6 | 180.0° | 179.8° |
C25 | C24 | C23 | C22 | 0.4° | 0.2° |
C25 | C24 | C23 | H5 | 179.6° | 179.7° |
C21 | C22 | C23 | C24 | 0.1° | 0.0° |
C21 | C22 | C23 | C26 | 178.2° | 179.9° |
C21 | C22 | C26 | O28 | 11.8° | 0.0° |
C21 | C22 | C26 | O27 | 169.2° | 180.0° |
C21 | C22 | C23 | H5 | 179.9° | 180.0° |
C24 | C23 | C22 | H5 | 180.0° | 180.0° |
C24 | C23 | C22 | C26 | 178.3° | 180.0° |
C23 | C24 | C25 | H7 | 179.7° | 179.7° |
C23 | C22 | C26 | O28 | 166.4° | 179.9° |
C23 | C22 | C26 | O27 | 12.7° | 0.1° |
C23 | C22 | C21 | H4 | 179.7° | 180.0° |
C22 | C23 | C24 | H6 | 179.6° | 180.0° |
C22 | C26 | O28 | O27 | 179.0° | 180.0° |
C26 | C22 | C21 | H4 | 2.1° | 0.0° |
C26 | C22 | C23 | H5 | 1.7° | 0.0° |
C22 | C26 | O27 | H13 | 179.0° | 180.0° |
O28 | C26 | O27 | H13 | 0.0° | 0.0° |
H2 | C15 | C16 | H3 | 0.4° | 0.1° |
H5 | C23 | C24 | H6 | 0.4° | 0.1° |
H6 | C24 | C25 | H7 | 0.3° | 0.1° |
H11 | C9 | C10 | H12 | 1.3° | 0.3° |