9RP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C21 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | N3 | sing | 1.40Å | 1.39Å | |
N3 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
N3 | N5 | sing | 1.40Å | 1.41Å | Aromatic |
O12 | C2 | sing | 1.36Å | 1.35Å | |
C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
N5 | C7 | doub | 1.31Å | 1.31Å | Aromatic |
C1 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
C1 | C4 | sing | 1.48Å | 1.47Å | |
N6 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
N6 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
C10 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
C14 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.46Å | 1.46Å | Aromatic |
C9 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
C15 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.08Å | 1.08Å | |
C21 | H6 | sing | 1.08Å | 1.08Å | |
N6 | H8 | sing | 0.97Å | 1.00Å | |
C14 | H9 | sing | 1.08Å | 1.08Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
O12 | H7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | C21 | C20 | 120.0° | 120.1° |
C21 | C19 | C17 | 120.8° | 120.1° |
C19 | C21 | H6 | 120.0° | 120.0° |
C21 | C19 | H12 | 119.6° | 120.0° |
C21 | C20 | C18 | 119.3° | 120.1° |
C21 | C20 | H5 | 120.4° | 120.0° |
C20 | C21 | H6 | 120.0° | 119.9° |
C19 | C17 | C11 | 119.3° | 120.0° |
C19 | C17 | H4 | 120.4° | 120.0° |
C17 | C19 | H12 | 119.6° | 120.0° |
C20 | C18 | C11 | 120.3° | 119.9° |
C18 | C20 | H5 | 120.4° | 119.9° |
C20 | C18 | H11 | 119.8° | 120.1° |
C17 | C11 | C18 | 120.3° | 119.9° |
C17 | C11 | N3 | 120.8° | 120.1° |
C11 | C17 | H4 | 120.4° | 120.0° |
C18 | C11 | N3 | 118.9° | 120.1° |
C11 | C18 | H11 | 119.9° | 120.0° |
C11 | N3 | C2 | 125.8° | 125.9° |
C11 | N3 | N5 | 126.2° | 125.9° |
C2 | N3 | N5 | 107.9° | 108.2° |
N3 | C2 | O12 | 124.7° | 126.4° |
N3 | C2 | C1 | 108.2° | 107.2° |
N3 | N5 | C7 | 108.6° | 109.0° |
O12 | C2 | C1 | 127.1° | 126.5° |
C2 | O12 | H7 | 109.5° | 114.0° |
C2 | C1 | C7 | 106.7° | 107.3° |
C2 | C1 | C4 | 124.8° | 126.4° |
N5 | C7 | C1 | 108.5° | 108.4° |
N5 | C7 | H1 | 125.7° | 125.8° |
C7 | C1 | C4 | 128.5° | 126.3° |
C1 | C7 | H1 | 125.7° | 125.8° |
C1 | C4 | N6 | 123.4° | 125.3° |
C1 | C4 | C8 | 127.9° | 125.2° |
C4 | N6 | C10 | 110.7° | 109.9° |
N6 | C4 | C8 | 108.6° | 109.6° |
C4 | N6 | H8 | 124.7° | 125.1° |
N6 | C10 | C14 | 134.0° | 134.4° |
N6 | C10 | C9 | 107.5° | 107.5° |
C10 | N6 | H8 | 124.6° | 125.1° |
C4 | C8 | C9 | 107.5° | 106.9° |
C4 | C8 | H2 | 126.2° | 126.5° |
C14 | C10 | C9 | 118.6° | 118.1° |
C10 | C14 | C16 | 119.0° | 118.9° |
C10 | C14 | H9 | 120.5° | 120.5° |
C10 | C9 | C8 | 105.6° | 106.2° |
C10 | C9 | C15 | 118.5° | 119.1° |
C14 | C16 | N13 | 121.0° | 121.5° |
C16 | C14 | H9 | 120.5° | 120.6° |
C14 | C16 | H10 | 119.5° | 119.2° |
C8 | C9 | C15 | 135.9° | 134.7° |
C9 | C8 | H2 | 126.3° | 126.6° |
C9 | C15 | N13 | 120.3° | 120.1° |
C9 | C15 | H3 | 119.8° | 120.0° |
C16 | N13 | C15 | 122.6° | 122.2° |
N13 | C16 | H10 | 119.5° | 119.3° |
N13 | C15 | H3 | 119.8° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | C21 | C20 | H6 | 180.0° | 179.5° |
C21 | C19 | C17 | H12 | 180.0° | 179.5° |
C19 | C21 | C20 | C18 | 0.1° | 0.8° |
C21 | C19 | C17 | C11 | 1.2° | 0.0° |
C21 | C19 | C17 | H4 | 178.9° | 179.7° |
C19 | C21 | C20 | H5 | 179.9° | 179.8° |
C20 | C21 | C19 | C17 | 0.3° | 0.5° |
C21 | C20 | C18 | H5 | 180.0° | 179.4° |
C21 | C20 | C18 | C11 | 0.7° | 0.5° |
C21 | C20 | C18 | H11 | 179.3° | 179.4° |
C20 | C21 | C19 | H12 | 179.7° | 180.0° |
C19 | C17 | C11 | H4 | 180.0° | 179.7° |
C19 | C17 | C11 | C18 | 1.8° | 0.3° |
C19 | C17 | C11 | N3 | 179.9° | 179.7° |
C17 | C19 | C21 | H6 | 179.7° | 180.0° |
C20 | C18 | C11 | C17 | 1.5° | 0.0° |
C20 | C18 | C11 | H11 | 180.0° | 180.0° |
C20 | C18 | C11 | N3 | 179.9° | 180.0° |
C18 | C20 | C21 | H6 | 179.9° | 179.7° |
C17 | C11 | C18 | N3 | 178.4° | 180.0° |
C17 | C11 | N3 | C2 | 42.9° | 145.0° |
C17 | C11 | N3 | N5 | 140.0° | 35.4° |
C17 | C11 | C18 | H11 | 178.5° | 180.0° |
C11 | C17 | C19 | H12 | 178.8° | 179.5° |
C18 | C11 | N3 | C2 | 135.5° | 35.0° |
C18 | C11 | N3 | N5 | 41.6° | 144.6° |
C18 | C11 | C17 | H4 | 178.3° | 180.0° |
C11 | C18 | C20 | H5 | 179.3° | 180.0° |
C11 | N3 | C2 | N5 | 177.6° | 179.7° |
C11 | N3 | C2 | O12 | 2.8° | 0.3° |
C11 | N3 | C2 | C1 | 176.7° | 179.7° |
C11 | N3 | N5 | C7 | 176.5° | 179.7° |
N3 | C11 | C17 | H4 | 0.1° | 0.0° |
N3 | C11 | C18 | H11 | 0.1° | 0.0° |
N3 | C2 | O12 | C1 | 179.4° | 180.0° |
C2 | N3 | N5 | C7 | 1.1° | 0.0° |
N3 | C2 | C1 | C7 | 0.4° | 0.1° |
N3 | C2 | C1 | C4 | 178.5° | 180.0° |
N3 | C2 | O12 | H7 | 180.0° | 90.0° |
N5 | N3 | C2 | O12 | 179.6° | 180.0° |
N5 | N3 | C2 | C1 | 0.9° | 0.1° |
N3 | N5 | C7 | C1 | 0.8° | 0.0° |
N3 | N5 | C7 | H1 | 179.2° | 179.9° |
O12 | C2 | C1 | C7 | 179.9° | 180.0° |
O12 | C2 | C1 | C4 | 1.0° | 0.0° |
C2 | C1 | C7 | N5 | 0.3° | 0.0° |
C2 | C1 | C7 | C4 | 178.8° | 179.9° |
C2 | C1 | C4 | N6 | 2.8° | 140.3° |
C2 | C1 | C4 | C8 | 174.9° | 40.0° |
C2 | C1 | C7 | H1 | 179.7° | 180.0° |
C1 | C2 | O12 | H7 | 0.6° | 90.0° |
N5 | C7 | C1 | H1 | 180.0° | 179.9° |
N5 | C7 | C1 | C4 | 179.1° | 180.0° |
C7 | C1 | C4 | N6 | 178.6° | 39.7° |
C7 | C1 | C4 | C8 | 3.7° | 140.1° |
C1 | C4 | N6 | C8 | 178.1° | 179.8° |
C1 | C4 | N6 | C10 | 178.9° | 179.7° |
C1 | C4 | C8 | C9 | 178.7° | 180.0° |
C4 | C1 | C7 | H1 | 0.9° | 0.1° |
C1 | C4 | C8 | H2 | 1.3° | 0.1° |
C1 | C4 | N6 | H8 | 1.1° | 0.3° |
C4 | N6 | C10 | H8 | 180.0° | 180.0° |
C4 | N6 | C10 | C14 | 179.1° | 179.7° |
C4 | N6 | C10 | C9 | 0.6° | 0.3° |
N6 | C4 | C8 | C9 | 0.7° | 0.2° |
N6 | C4 | C8 | H2 | 179.3° | 179.7° |
C10 | N6 | C4 | C8 | 0.8° | 0.0° |
N6 | C10 | C14 | C9 | 179.7° | 179.4° |
N6 | C10 | C14 | C16 | 179.8° | 179.3° |
N6 | C10 | C9 | C8 | 0.2° | 0.4° |
N6 | C10 | C9 | C15 | 179.8° | 179.9° |
N6 | C10 | C14 | H9 | 0.2° | 0.6° |
C4 | C8 | C9 | C10 | 0.3° | 0.4° |
C4 | C8 | C9 | H2 | 180.0° | 179.9° |
C4 | C8 | C9 | C15 | 179.2° | 180.0° |
C8 | C4 | N6 | H8 | 179.2° | 179.9° |
C10 | C14 | C16 | H9 | 180.0° | 179.9° |
C14 | C10 | C9 | C8 | 179.6° | 180.0° |
C14 | C10 | C9 | C15 | 0.1° | 0.4° |
C10 | C14 | C16 | N13 | 0.2° | 0.5° |
C14 | C10 | N6 | H8 | 0.9° | 0.2° |
C10 | C14 | C16 | H10 | 179.8° | 180.0° |
C9 | C10 | C14 | C16 | 0.5° | 0.1° |
C10 | C9 | C8 | C15 | 179.6° | 179.6° |
C10 | C9 | C15 | N13 | 0.7° | 0.5° |
C10 | C9 | C8 | H2 | 179.7° | 179.6° |
C10 | C9 | C15 | H3 | 179.2° | 179.5° |
C9 | C10 | N6 | H8 | 179.4° | 179.7° |
C9 | C10 | C14 | H9 | 179.5° | 180.0° |
C14 | C16 | N13 | H10 | 180.0° | 179.4° |
C14 | C16 | N13 | C15 | 0.7° | 0.5° |
C8 | C9 | C15 | N13 | 179.7° | 180.0° |
C8 | C9 | C15 | H3 | 0.3° | 0.1° |
C9 | C15 | N13 | C16 | 1.1° | 0.1° |
C9 | C15 | N13 | H3 | 180.0° | 180.0° |
C15 | C9 | C8 | H2 | 0.8° | 0.1° |
C16 | N13 | C15 | H3 | 178.9° | 179.9° |
N13 | C16 | C14 | H9 | 179.8° | 179.6° |
C15 | N13 | C16 | H10 | 179.3° | 179.9° |
H4 | C17 | C19 | H12 | 1.2° | 0.2° |
H5 | C20 | C21 | H6 | 0.1° | 0.3° |
H5 | C20 | C18 | H11 | 0.7° | 0.0° |
H6 | C21 | C19 | H12 | 0.3° | 0.5° |
H9 | C14 | C16 | H10 | 0.2° | 0.2° |