Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.22Å | 1.22Å | |
C2 | N3 | sing | 1.35Å | 1.37Å | |
C2 | C20 | sing | 1.48Å | 1.50Å | |
N3 | C4 | sing | 1.40Å | 1.43Å | |
C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
C4 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
C5 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
N6 | N8 | sing | 1.40Å | 1.40Å | Aromatic |
N8 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
C9 | C10 | sing | 1.48Å | 1.48Å | |
C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
C10 | N18 | sing | 1.37Å | 1.37Å | Aromatic |
N11 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
C12 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
C12 | C17 | doub | 1.41Å | 1.43Å | Aromatic |
C13 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
C17 | N18 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
C20 | C25 | doub | 1.40Å | 1.43Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
N3 | H3 | sing | 0.97Å | 1.00Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N6 | H6 | sing | 0.97Å | 1.00Å | |
N18 | H18 | sing | 0.97Å | 1.00Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | N3 | 121.6° | 120.0° |
O1 | C2 | C20 | 119.8° | 120.0° |
N3 | C2 | C20 | 118.6° | 120.0° |
C2 | N3 | C4 | 126.9° | 120.0° |
C2 | N3 | H3 | 116.6° | 120.0° |
C2 | C20 | C21 | 120.7° | 120.1° |
C2 | C20 | C25 | 120.3° | 120.1° |
N3 | C4 | C5 | 128.7° | 126.2° |
N3 | C4 | C9 | 124.0° | 126.1° |
C4 | N3 | H3 | 116.6° | 120.0° |
C5 | C4 | C9 | 107.3° | 107.8° |
C4 | C5 | N6 | 107.9° | 107.9° |
C4 | C5 | H5 | 126.0° | 126.0° |
C4 | C9 | N8 | 108.2° | 108.0° |
C4 | C9 | C10 | 125.4° | 126.0° |
C5 | N6 | N8 | 108.3° | 108.1° |
N6 | C5 | H5 | 126.0° | 126.1° |
C5 | N6 | H6 | 125.9° | 125.9° |
N6 | N8 | C9 | 108.4° | 108.2° |
N8 | N6 | H6 | 125.9° | 125.9° |
N8 | C9 | C10 | 126.4° | 126.0° |
C9 | C10 | N11 | 124.6° | 125.1° |
C9 | C10 | N18 | 125.4° | 125.1° |
N11 | C10 | N18 | 110.0° | 109.7° |
C10 | N11 | C12 | 109.9° | 109.6° |
C10 | N18 | C17 | 107.2° | 107.2° |
C10 | N18 | H18 | 126.4° | 126.4° |
N11 | C12 | C13 | 133.6° | 133.4° |
N11 | C12 | C17 | 106.8° | 107.2° |
C13 | C12 | C17 | 119.5° | 119.4° |
C12 | C13 | C14 | 119.9° | 119.8° |
C12 | C13 | H13 | 120.0° | 120.1° |
C12 | C17 | C16 | 119.6° | 119.9° |
C12 | C17 | N18 | 106.0° | 106.2° |
C13 | C14 | C15 | 120.6° | 120.7° |
C14 | C13 | H13 | 120.1° | 120.1° |
C13 | C14 | H14 | 119.7° | 119.6° |
C14 | C15 | C16 | 120.5° | 120.4° |
C15 | C14 | H14 | 119.7° | 119.7° |
C14 | C15 | H15 | 119.7° | 119.8° |
C15 | C16 | C17 | 119.8° | 119.7° |
C16 | C15 | H15 | 119.7° | 119.8° |
C15 | C16 | H16 | 120.1° | 120.1° |
C16 | C17 | N18 | 134.4° | 133.9° |
C17 | C16 | H16 | 120.1° | 120.2° |
C17 | N18 | H18 | 126.4° | 126.5° |
C21 | C20 | C25 | 119.1° | 119.8° |
C20 | C21 | C22 | 120.3° | 119.8° |
C20 | C21 | H21 | 119.9° | 120.1° |
C20 | C25 | C24 | 120.1° | 119.8° |
C20 | C25 | H25 | 119.9° | 120.1° |
C21 | C22 | C23 | 120.2° | 120.2° |
C22 | C21 | H21 | 119.9° | 120.1° |
C21 | C22 | H22 | 119.9° | 119.9° |
C22 | C23 | C24 | 120.2° | 120.3° |
C23 | C22 | H22 | 119.9° | 119.9° |
C22 | C23 | H23 | 119.9° | 119.9° |
C23 | C24 | C25 | 120.2° | 120.2° |
C24 | C23 | H23 | 119.9° | 119.9° |
C23 | C24 | H24 | 119.9° | 119.9° |
C24 | C25 | H25 | 119.9° | 120.1° |
C25 | C24 | H24 | 119.9° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | N3 | C20 | 179.9° | 179.8° |
O1 | C2 | N3 | C4 | 0.3° | 0.1° |
O1 | C2 | C20 | C21 | 18.2° | 0.0° |
O1 | C2 | C20 | C25 | 161.6° | 179.7° |
O1 | C2 | N3 | H3 | 179.8° | 180.0° |
C2 | N3 | C4 | H3 | 180.0° | 179.9° |
C2 | N3 | C4 | C5 | 7.4° | 0.0° |
C2 | N3 | C4 | C9 | 173.4° | 179.7° |
N3 | C2 | C20 | C21 | 161.7° | 179.8° |
N3 | C2 | C20 | C25 | 18.5° | 0.5° |
C20 | C2 | N3 | C4 | 179.8° | 179.7° |
C2 | C20 | C21 | C25 | 179.8° | 179.7° |
C2 | C20 | C21 | C22 | 180.0° | 180.0° |
C2 | C20 | C25 | C24 | 180.0° | 179.8° |
C20 | C2 | N3 | H3 | 0.1° | 0.2° |
C2 | C20 | C21 | H21 | 0.0° | 0.1° |
C2 | C20 | C25 | H25 | 0.0° | 0.0° |
N3 | C4 | C5 | C9 | 179.3° | 179.8° |
N3 | C4 | C5 | N6 | 179.6° | 180.0° |
N3 | C4 | C9 | N8 | 179.7° | 179.9° |
N3 | C4 | C9 | C10 | 0.7° | 0.0° |
N3 | C4 | C5 | H5 | 0.4° | 0.0° |
C4 | C5 | N6 | H5 | 180.0° | 179.9° |
C4 | C5 | N6 | N8 | 0.2° | 0.0° |
C5 | C4 | C9 | N8 | 0.3° | 0.4° |
C5 | C4 | C9 | C10 | 180.0° | 179.8° |
C5 | C4 | N3 | H3 | 172.6° | 180.0° |
C4 | C5 | N6 | H6 | 179.8° | 180.0° |
C9 | C4 | C5 | N6 | 0.3° | 0.2° |
C4 | C9 | N8 | N6 | 0.2° | 0.4° |
C4 | C9 | N8 | C10 | 179.6° | 179.8° |
C4 | C9 | C10 | N11 | 1.3° | 0.0° |
C4 | C9 | C10 | N18 | 178.3° | 179.7° |
C9 | C4 | N3 | H3 | 6.5° | 0.2° |
C9 | C4 | C5 | H5 | 179.7° | 179.7° |
C5 | N6 | N8 | H6 | 180.0° | 180.0° |
C5 | N6 | N8 | C9 | 0.1° | 0.2° |
N6 | N8 | C9 | C10 | 179.9° | 179.8° |
N8 | N6 | C5 | H5 | 179.8° | 179.9° |
N8 | C9 | C10 | N11 | 178.3° | 179.8° |
N8 | C9 | C10 | N18 | 2.2° | 0.1° |
C9 | N8 | N6 | H6 | 179.9° | 179.7° |
C9 | C10 | N11 | N18 | 179.6° | 179.7° |
C9 | C10 | N11 | C12 | 179.4° | 180.0° |
C9 | C10 | N18 | C17 | 179.0° | 179.9° |
C9 | C10 | N18 | H18 | 1.0° | 0.0° |
C10 | N11 | C12 | C13 | 178.4° | 180.0° |
C10 | N11 | C12 | C17 | 2.2° | 0.0° |
N11 | C10 | N18 | C17 | 0.6° | 0.4° |
N11 | C10 | N18 | H18 | 179.4° | 179.7° |
N18 | C10 | N11 | C12 | 1.0° | 0.2° |
C10 | N18 | C17 | C12 | 1.9° | 0.4° |
C10 | N18 | C17 | C16 | 178.0° | 179.9° |
C10 | N18 | C17 | H18 | 180.0° | 179.8° |
N11 | C12 | C13 | C17 | 175.9° | 179.9° |
N11 | C12 | C13 | C14 | 179.2° | 180.0° |
N11 | C12 | C17 | C16 | 179.3° | 180.0° |
N11 | C12 | C17 | N18 | 2.5° | 0.3° |
N11 | C12 | C13 | H13 | 0.8° | 0.1° |
C12 | C13 | C14 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | C15 | 2.4° | 0.0° |
C13 | C12 | C17 | C16 | 3.8° | 0.0° |
C13 | C12 | C17 | N18 | 179.4° | 179.7° |
C12 | C13 | C14 | H14 | 177.6° | 180.0° |
C17 | C12 | C13 | C14 | 3.3° | 0.0° |
C12 | C17 | C16 | C15 | 3.4° | 0.0° |
C12 | C17 | C16 | N18 | 175.7° | 179.6° |
C12 | C17 | N18 | H18 | 178.1° | 179.7° |
C17 | C12 | C13 | H13 | 176.7° | 179.9° |
C12 | C17 | C16 | H16 | 176.6° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 1.9° | 0.1° |
C13 | C14 | C15 | H15 | 178.0° | 180.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 2.5° | 0.0° |
C15 | C14 | C13 | H13 | 177.6° | 179.9° |
C14 | C15 | C16 | H16 | 177.5° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | N18 | 179.1° | 179.6° |
C16 | C15 | C14 | H14 | 178.0° | 180.0° |
C16 | C17 | N18 | H18 | 2.0° | 0.1° |
C17 | C16 | C15 | H15 | 177.5° | 180.0° |
N18 | C17 | C16 | H16 | 0.8° | 0.4° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.1° | 0.1° |
C21 | C20 | C25 | C24 | 0.2° | 0.5° |
C21 | C20 | C25 | H25 | 179.8° | 179.7° |
C20 | C21 | C22 | H22 | 179.8° | 180.0° |
C25 | C20 | C21 | C22 | 0.2° | 0.3° |
C20 | C25 | C24 | C23 | 0.2° | 0.5° |
C20 | C25 | C24 | H25 | 180.0° | 179.8° |
C25 | C20 | C21 | H21 | 179.8° | 179.8° |
C20 | C25 | C24 | H24 | 179.8° | 179.7° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | C24 | 0.1° | 0.1° |
C21 | C22 | C23 | H23 | 179.9° | 180.0° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.1° | 0.3° |
C23 | C22 | C21 | H21 | 179.9° | 180.0° |
C22 | C23 | C24 | H24 | 179.9° | 179.9° |
C23 | C24 | C25 | H24 | 180.0° | 179.8° |
C23 | C24 | C25 | H25 | 179.8° | 179.7° |
C24 | C23 | C22 | H22 | 179.9° | 180.0° |
C25 | C24 | C23 | H23 | 179.9° | 179.7° |
H5 | C5 | N6 | H6 | 0.2° | 0.0° |
H13 | C13 | C14 | H14 | 2.4° | 0.0° |
H14 | C14 | C15 | H15 | 2.0° | 0.1° |
H15 | C15 | C16 | H16 | 2.5° | 0.1° |
H21 | C21 | C22 | H22 | 0.1° | 0.1° |
H25 | C25 | C24 | H24 | 0.2° | 0.1° |
H22 | C22 | C23 | H23 | 0.1° | 0.0° |
H23 | C23 | C24 | H24 | 0.1° | 0.1° |