9HP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.41Å | 1.48Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
C1 | C10 | sing | 1.46Å | 1.47Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
C2 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
C3 | C4 | doub | 1.36Å | 1.41Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.10Å | |
C4 | N5 | sing | 1.32Å | 1.37Å | Aromatic |
C4 | HC4 | sing | 1.08Å | 1.10Å | |
N5 | C6 | doub | 1.32Å | 1.37Å | Aromatic |
C6 | HC6 | sing | 1.08Å | 1.10Å | |
C10 | C11 | doub | 1.42Å | 1.47Å | Aromatic |
C10 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
C11 | N19 | sing | 1.33Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
C17 | C24 | sing | 1.48Å | 1.50Å | Aromatic |
C18 | N19 | doub | 1.31Å | 1.37Å | Aromatic |
C18 | H18 | sing | 1.08Å | 1.10Å | |
C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
C22 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
C23 | C24 | sing | 1.39Å | 1.42Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.10Å | |
C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.10Å | |
C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C27 | O32 | sing | 1.36Å | 1.37Å | |
O32 | H32 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 116.3° | 118.9° |
C2 | C1 | C10 | 117.9° | 118.7° |
C1 | C2 | C3 | 120.1° | 118.2° |
C1 | C2 | C13 | 123.1° | 119.9° |
C6 | C1 | C10 | 125.8° | 122.4° |
C1 | C6 | N5 | 122.0° | 120.0° |
C1 | C6 | HC6 | 121.6° | 120.0° |
C1 | C10 | C11 | 115.8° | 118.8° |
C1 | C10 | C16 | 126.0° | 121.8° |
C3 | C2 | C13 | 116.8° | 121.9° |
C2 | C3 | C4 | 118.0° | 118.7° |
C2 | C3 | HC3 | 121.9° | 120.7° |
C2 | C13 | C12 | 118.8° | 121.3° |
C2 | C13 | H13 | 121.6° | 119.4° |
C4 | C3 | HC3 | 120.1° | 120.6° |
C3 | C4 | N5 | 122.7° | 121.8° |
C3 | C4 | HC4 | 120.0° | 119.1° |
N5 | C4 | HC4 | 117.3° | 119.1° |
C4 | N5 | C6 | 120.9° | 122.5° |
N5 | C6 | HC6 | 116.4° | 120.0° |
C11 | C10 | C16 | 118.2° | 119.4° |
C10 | C11 | C12 | 124.2° | 119.6° |
C10 | C11 | N19 | 117.1° | 119.9° |
C10 | C16 | C17 | 121.9° | 118.1° |
C10 | C16 | H16 | 119.9° | 120.9° |
C12 | C11 | N19 | 118.6° | 120.5° |
C11 | C12 | C13 | 120.2° | 121.6° |
C11 | C12 | H12 | 120.4° | 119.2° |
C11 | N19 | C18 | 123.8° | 121.8° |
C13 | C12 | H12 | 119.4° | 119.2° |
C12 | C13 | H13 | 119.6° | 119.3° |
C17 | C16 | H16 | 118.3° | 121.0° |
C16 | C17 | C18 | 117.6° | 119.3° |
C16 | C17 | C24 | 121.5° | 120.3° |
C18 | C17 | C24 | 120.9° | 120.4° |
C17 | C18 | N19 | 121.5° | 121.5° |
C17 | C18 | H18 | 121.0° | 119.3° |
C17 | C24 | C23 | 123.3° | 120.1° |
C17 | C24 | C25 | 118.2° | 120.0° |
N19 | C18 | H18 | 117.6° | 119.3° |
C23 | C22 | C27 | 119.4° | 120.0° |
C23 | C22 | H22 | 120.2° | 120.0° |
C22 | C23 | C24 | 120.4° | 119.9° |
C22 | C23 | H23 | 119.9° | 120.0° |
C27 | C22 | H22 | 120.4° | 120.0° |
C22 | C27 | C26 | 119.8° | 120.1° |
C22 | C27 | O32 | 122.1° | 119.9° |
C24 | C23 | H23 | 119.7° | 120.0° |
C23 | C24 | C25 | 118.6° | 119.9° |
C24 | C25 | C26 | 121.6° | 119.9° |
C24 | C25 | H25 | 119.6° | 120.0° |
C26 | C25 | H25 | 118.8° | 120.1° |
C25 | C26 | C27 | 120.2° | 120.1° |
C25 | C26 | H26 | 119.7° | 120.0° |
C27 | C26 | H26 | 120.0° | 119.9° |
C26 | C27 | O32 | 118.1° | 120.0° |
C27 | O32 | H32 | 122.1° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C10 | 179.4° | 179.9° |
C1 | C2 | C3 | C13 | 179.9° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.1° |
C1 | C2 | C3 | HC3 | 179.9° | 180.0° |
C2 | C1 | C6 | N5 | 0.1° | 0.0° |
C2 | C1 | C6 | HC6 | 179.9° | 180.0° |
C2 | C1 | C10 | C11 | 0.7° | 0.0° |
C2 | C1 | C10 | C16 | 179.5° | 179.7° |
C1 | C2 | C13 | C12 | 0.3° | 0.0° |
C1 | C2 | C13 | H13 | 179.7° | 180.0° |
C6 | C1 | C2 | C3 | 0.3° | 0.0° |
C6 | C1 | C2 | C13 | 179.9° | 180.0° |
C1 | C6 | N5 | C4 | 0.1° | 0.0° |
C1 | C6 | N5 | HC6 | 180.0° | 180.0° |
C6 | C1 | C10 | C11 | 179.8° | 179.9° |
C6 | C1 | C10 | C16 | 1.0° | 0.4° |
C10 | C1 | C2 | C3 | 179.8° | 180.0° |
C10 | C1 | C2 | C13 | 0.4° | 0.0° |
C10 | C1 | C6 | N5 | 179.6° | 179.9° |
C10 | C1 | C6 | HC6 | 0.4° | 0.1° |
C1 | C10 | C11 | C16 | 178.9° | 179.7° |
C1 | C10 | C11 | C12 | 1.1° | 0.0° |
C1 | C10 | C11 | N19 | 180.0° | 179.9° |
C1 | C10 | C16 | C17 | 179.8° | 179.8° |
C1 | C10 | C16 | H16 | 0.2° | 0.0° |
C2 | C3 | C4 | HC3 | 180.0° | 179.9° |
C2 | C3 | C4 | N5 | 0.1° | 0.1° |
C2 | C3 | C4 | HC4 | 179.9° | 180.0° |
C3 | C2 | C13 | C12 | 179.9° | 180.0° |
C3 | C2 | C13 | H13 | 0.2° | 0.0° |
C13 | C2 | C3 | C4 | 180.0° | 179.9° |
C13 | C2 | C3 | HC3 | 0.0° | 0.0° |
C2 | C13 | C12 | C11 | 0.6° | 0.0° |
C2 | C13 | C12 | H13 | 180.0° | 179.9° |
C2 | C13 | C12 | H12 | 179.4° | 180.0° |
C3 | C4 | N5 | HC4 | 180.0° | 179.9° |
C3 | C4 | N5 | C6 | 0.2° | 0.0° |
HC3 | C3 | C4 | N5 | 179.9° | 180.0° |
HC3 | C3 | C4 | HC4 | 0.1° | 0.1° |
C4 | N5 | C6 | HC6 | 179.9° | 180.0° |
HC4 | C4 | N5 | C6 | 179.8° | 179.9° |
C10 | C11 | C12 | N19 | 178.9° | 179.9° |
C10 | C11 | C12 | C13 | 1.1° | 0.0° |
C10 | C11 | C12 | H12 | 179.0° | 180.0° |
C11 | C10 | C16 | C17 | 1.0° | 0.5° |
C11 | C10 | C16 | H16 | 179.0° | 179.7° |
C10 | C11 | N19 | C18 | 1.0° | 0.0° |
C16 | C10 | C11 | C12 | 180.0° | 179.7° |
C16 | C10 | C11 | N19 | 1.1° | 0.2° |
C10 | C16 | C17 | H16 | 180.0° | 179.8° |
C10 | C16 | C17 | C18 | 0.7° | 0.6° |
C10 | C16 | C17 | C24 | 178.3° | 179.7° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | H13 | 179.4° | 179.9° |
C12 | C11 | N19 | C18 | 180.0° | 180.0° |
N19 | C11 | C12 | C13 | 180.0° | 179.9° |
N19 | C11 | C12 | H12 | 0.0° | 0.0° |
C11 | N19 | C18 | C17 | 0.8° | 0.0° |
C11 | N19 | C18 | H18 | 179.2° | 180.0° |
H12 | C12 | C13 | H13 | 0.6° | 0.1° |
C16 | C17 | C18 | C24 | 179.1° | 179.7° |
C16 | C17 | C18 | N19 | 0.6° | 0.3° |
C16 | C17 | C18 | H18 | 179.4° | 179.7° |
C16 | C17 | C24 | C23 | 52.2° | 39.7° |
C16 | C17 | C24 | C25 | 126.8° | 140.4° |
H16 | C16 | C17 | C18 | 179.2° | 179.6° |
H16 | C16 | C17 | C24 | 1.7° | 0.0° |
C17 | C18 | N19 | H18 | 180.0° | 179.9° |
C18 | C17 | C24 | C23 | 128.7° | 140.0° |
C18 | C17 | C24 | C25 | 52.3° | 39.9° |
C24 | C17 | C18 | N19 | 178.5° | 180.0° |
C24 | C17 | C18 | H18 | 1.5° | 0.0° |
C17 | C24 | C23 | C22 | 178.9° | 179.7° |
C17 | C24 | C23 | C25 | 179.0° | 179.9° |
C17 | C24 | C23 | H23 | 1.0° | 0.1° |
C17 | C24 | C25 | C26 | 179.0° | 180.0° |
C17 | C24 | C25 | H25 | 1.0° | 0.1° |
C23 | C22 | C27 | H22 | 180.0° | 179.5° |
C22 | C23 | C24 | H23 | 180.0° | 179.8° |
C22 | C23 | C24 | C25 | 0.0° | 0.2° |
C23 | C22 | C27 | C26 | 0.4° | 0.5° |
C23 | C22 | C27 | O32 | 179.5° | 179.7° |
C27 | C22 | C23 | C24 | 0.2° | 0.5° |
C27 | C22 | C23 | H23 | 179.8° | 179.7° |
C22 | C27 | C26 | C25 | 0.4° | 0.2° |
C22 | C27 | C26 | O32 | 179.9° | 179.8° |
C22 | C27 | C26 | H26 | 179.6° | 179.8° |
C22 | C27 | O32 | H32 | 180.0° | 90.3° |
H22 | C22 | C23 | C24 | 179.8° | 180.0° |
H22 | C22 | C23 | H23 | 0.2° | 0.2° |
H22 | C22 | C27 | C26 | 179.6° | 180.0° |
H22 | C22 | C27 | O32 | 0.5° | 0.2° |
C23 | C24 | C25 | C26 | 0.1° | 0.1° |
C23 | C24 | C25 | H25 | 179.9° | 180.0° |
H23 | C23 | C24 | C25 | 180.0° | 180.0° |
C24 | C25 | C26 | H25 | 180.0° | 179.9° |
C24 | C25 | C26 | C27 | 0.2° | 0.1° |
C24 | C25 | C26 | H26 | 179.8° | 179.9° |
C25 | C26 | C27 | H26 | 180.0° | 180.0° |
C25 | C26 | C27 | O32 | 179.5° | 180.0° |
H25 | C25 | C26 | C27 | 179.8° | 180.0° |
H25 | C25 | C26 | H26 | 0.1° | 0.0° |
C26 | C27 | O32 | H32 | 0.1° | 89.9° |
H26 | C26 | C27 | O32 | 0.5° | 0.0° |