860
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N12 | C11 | sing | 1.31Å | 1.31Å | Aromatic |
N12 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
C13 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
C10 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
C10 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
C17 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
C8 | N6 | sing | 1.40Å | 1.40Å | |
C9 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
N6 | C3 | sing | 1.35Å | 1.36Å | |
O18 | C3 | doub | 1.21Å | 1.22Å | |
C3 | C2 | sing | 1.51Å | 1.53Å | |
CL21 | C5 | sing | 1.74Å | 1.76Å | |
C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.50Å | |
C1 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C15 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C4 | H11 | sing | 1.08Å | 1.08Å | |
C7 | H12 | sing | 1.08Å | 1.08Å | |
N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | N12 | C13 | 118.6° | 122.9° |
N12 | C11 | C10 | 123.7° | 120.2° |
N12 | C11 | H1 | 118.2° | 119.9° |
N12 | C13 | C8 | 123.3° | 121.6° |
N12 | C13 | H2 | 118.3° | 119.3° |
C11 | C10 | C17 | 121.8° | 122.0° |
C11 | C10 | C9 | 118.4° | 118.7° |
C10 | C11 | H1 | 118.2° | 120.0° |
C13 | C8 | C9 | 119.3° | 118.4° |
C13 | C8 | N6 | 123.0° | 120.8° |
C8 | C13 | H2 | 118.3° | 119.2° |
C17 | C10 | C9 | 119.8° | 119.3° |
C10 | C17 | C16 | 120.0° | 119.5° |
C10 | C17 | H6 | 120.0° | 120.2° |
C10 | C9 | C8 | 116.8° | 118.2° |
C10 | C9 | C14 | 118.7° | 119.7° |
C17 | C16 | C15 | 120.6° | 121.1° |
C17 | C16 | H5 | 119.7° | 119.5° |
C16 | C17 | H6 | 120.0° | 120.3° |
C9 | C8 | N6 | 117.7° | 120.8° |
C8 | C9 | C14 | 124.5° | 122.1° |
C8 | N6 | C3 | 124.3° | 120.0° |
C8 | N6 | H13 | 117.9° | 119.9° |
C9 | C14 | C15 | 120.1° | 119.5° |
C9 | C14 | H3 | 119.9° | 120.3° |
C16 | C15 | C14 | 120.8° | 121.0° |
C16 | C15 | H4 | 119.6° | 119.5° |
C15 | C16 | H5 | 119.7° | 119.5° |
N6 | C3 | O18 | 123.2° | 120.0° |
N6 | C3 | C2 | 116.4° | 120.0° |
C3 | N6 | H13 | 117.8° | 120.1° |
O18 | C3 | C2 | 120.3° | 120.0° |
C3 | C2 | C1 | 113.0° | 109.5° |
C3 | C2 | H8 | 108.6° | 109.5° |
C3 | C2 | H9 | 108.6° | 109.5° |
CL21 | C5 | C4 | 118.3° | 120.0° |
CL21 | C5 | C7 | 120.3° | 120.0° |
C15 | C14 | H3 | 120.0° | 120.2° |
C14 | C15 | H4 | 119.6° | 119.5° |
C5 | C4 | C1 | 119.9° | 120.0° |
C4 | C5 | C7 | 121.4° | 120.0° |
C5 | C4 | H11 | 120.1° | 119.9° |
C4 | C1 | C2 | 120.2° | 120.0° |
C4 | C1 | C20 | 119.3° | 120.0° |
C1 | C4 | H11 | 120.1° | 120.1° |
C5 | C7 | C19 | 119.2° | 119.9° |
C5 | C7 | H12 | 120.4° | 120.0° |
C2 | C1 | C20 | 120.5° | 120.0° |
C1 | C2 | H8 | 108.6° | 109.5° |
C1 | C2 | H9 | 108.6° | 109.5° |
C1 | C20 | C19 | 120.3° | 120.0° |
C1 | C20 | H10 | 119.8° | 119.9° |
C7 | C19 | C20 | 119.9° | 120.1° |
C7 | C19 | H7 | 120.0° | 120.0° |
C19 | C7 | H12 | 120.4° | 120.0° |
C20 | C19 | H7 | 120.0° | 120.0° |
C19 | C20 | H10 | 119.9° | 120.1° |
H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N12 | C11 | C10 | H1 | 180.0° | 180.0° |
C11 | N12 | C13 | C8 | 0.1° | 0.2° |
N12 | C11 | C10 | C17 | 180.0° | 180.0° |
N12 | C11 | C10 | C9 | 0.1° | 0.3° |
C11 | N12 | C13 | H2 | 179.9° | 180.0° |
C13 | N12 | C11 | C10 | 0.0° | 0.1° |
N12 | C13 | C8 | H2 | 180.0° | 179.8° |
N12 | C13 | C8 | C9 | 0.3° | 0.2° |
N12 | C13 | C8 | N6 | 179.3° | 179.8° |
C13 | N12 | C11 | H1 | 180.0° | 180.0° |
C11 | C10 | C17 | C9 | 179.9° | 179.7° |
C11 | C10 | C17 | C16 | 179.9° | 179.7° |
C11 | C10 | C9 | C8 | 0.3° | 0.3° |
C11 | C10 | C9 | C14 | 180.0° | 179.7° |
C11 | C10 | C17 | H6 | 0.1° | 0.3° |
C13 | C8 | C9 | C10 | 0.4° | 0.0° |
C13 | C8 | C9 | N6 | 179.0° | 180.0° |
C13 | C8 | C9 | C14 | 179.9° | 180.0° |
C13 | C8 | N6 | C3 | 89.2° | 34.6° |
C13 | C8 | N6 | H13 | 90.8° | 145.4° |
C10 | C17 | C16 | H6 | 180.0° | 180.0° |
C17 | C10 | C9 | C8 | 179.8° | 179.9° |
C17 | C10 | C9 | C14 | 0.1° | 0.0° |
C10 | C17 | C16 | C15 | 0.3° | 0.0° |
C17 | C10 | C11 | H1 | 0.0° | 0.1° |
C10 | C17 | C16 | H5 | 179.7° | 180.0° |
C9 | C10 | C17 | C16 | 0.2° | 0.0° |
C10 | C9 | C8 | C14 | 179.7° | 180.0° |
C10 | C9 | C8 | N6 | 179.4° | 180.0° |
C10 | C9 | C14 | C15 | 0.0° | 0.0° |
C9 | C10 | C11 | H1 | 179.9° | 179.7° |
C10 | C9 | C14 | H3 | 180.0° | 180.0° |
C9 | C10 | C17 | H6 | 179.7° | 180.0° |
C17 | C16 | C15 | H5 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.2° | 0.1° |
C17 | C16 | C15 | H4 | 179.7° | 180.0° |
C9 | C8 | N6 | C3 | 89.7° | 145.4° |
C8 | C9 | C14 | C15 | 179.7° | 180.0° |
C9 | C8 | C13 | H2 | 179.7° | 180.0° |
C8 | C9 | C14 | H3 | 0.3° | 0.1° |
C9 | C8 | N6 | H13 | 90.3° | 34.6° |
N6 | C8 | C9 | C14 | 0.9° | 0.0° |
C8 | N6 | C3 | H13 | 180.0° | 180.0° |
C8 | N6 | C3 | O18 | 0.7° | 4.4° |
C8 | N6 | C3 | C2 | 179.3° | 175.5° |
N6 | C8 | C13 | H2 | 0.7° | 0.0° |
C9 | C14 | C15 | C16 | 0.1° | 0.0° |
C9 | C14 | C15 | H3 | 180.0° | 180.0° |
C9 | C14 | C15 | H4 | 179.9° | 180.0° |
C16 | C15 | C14 | H4 | 180.0° | 179.9° |
C16 | C15 | C14 | H3 | 179.9° | 180.0° |
C15 | C16 | C17 | H6 | 179.7° | 179.9° |
N6 | C3 | O18 | C2 | 180.0° | 179.9° |
N6 | C3 | C2 | C1 | 157.1° | 180.0° |
N6 | C3 | C2 | H8 | 82.4° | 60.0° |
N6 | C3 | C2 | H9 | 36.6° | 60.0° |
O18 | C3 | C2 | C1 | 22.9° | 0.0° |
O18 | C3 | C2 | H8 | 97.6° | 120.0° |
O18 | C3 | C2 | H9 | 143.4° | 119.9° |
O18 | C3 | N6 | H13 | 179.3° | 175.6° |
C3 | C2 | C1 | C4 | 92.3° | 90.3° |
C3 | C2 | C1 | H8 | 120.5° | 120.0° |
C3 | C2 | C1 | H9 | 120.5° | 120.0° |
C3 | C2 | C1 | C20 | 86.6° | 90.0° |
C3 | C2 | H8 | H9 | 118.4° | 120.0° |
C2 | C3 | N6 | H13 | 0.6° | 4.5° |
CL21 | C5 | C4 | C7 | 179.6° | 180.0° |
CL21 | C5 | C4 | C1 | 179.8° | 180.0° |
CL21 | C5 | C7 | C19 | 179.7° | 179.7° |
CL21 | C5 | C4 | H11 | 0.2° | 0.0° |
CL21 | C5 | C7 | H12 | 0.3° | 0.0° |
C14 | C15 | C16 | H5 | 179.8° | 180.0° |
C5 | C4 | C1 | H11 | 180.0° | 180.0° |
C5 | C4 | C1 | C2 | 179.4° | 179.7° |
C5 | C4 | C1 | C20 | 0.4° | 0.0° |
C4 | C5 | C7 | C19 | 0.7° | 0.2° |
C4 | C5 | C7 | H12 | 179.3° | 180.0° |
C1 | C4 | C5 | C7 | 0.6° | 0.0° |
C4 | C1 | C2 | C20 | 178.9° | 179.7° |
C4 | C1 | C20 | C19 | 0.5° | 0.3° |
C4 | C1 | C2 | H8 | 147.2° | 29.7° |
C4 | C1 | C2 | H9 | 28.2° | 149.7° |
C4 | C1 | C20 | H10 | 179.5° | 179.7° |
C5 | C7 | C19 | H12 | 180.0° | 179.7° |
C5 | C7 | C19 | C20 | 0.7° | 0.5° |
C5 | C7 | C19 | H7 | 179.3° | 180.0° |
C7 | C5 | C4 | H11 | 179.4° | 180.0° |
C2 | C1 | C20 | C19 | 179.4° | 180.0° |
C1 | C2 | H8 | H9 | 118.4° | 120.0° |
C2 | C1 | C20 | H10 | 0.6° | 0.0° |
C2 | C1 | C4 | H11 | 0.6° | 0.3° |
C1 | C20 | C19 | C7 | 0.6° | 0.5° |
C1 | C20 | C19 | H10 | 180.0° | 180.0° |
C1 | C20 | C19 | H7 | 179.4° | 180.0° |
C20 | C1 | C2 | H8 | 33.9° | 150.0° |
C20 | C1 | C2 | H9 | 152.8° | 30.0° |
C20 | C1 | C4 | H11 | 179.5° | 180.0° |
C7 | C19 | C20 | H7 | 180.0° | 179.5° |
C7 | C19 | C20 | H10 | 179.4° | 179.5° |
C20 | C19 | C7 | H12 | 179.3° | 179.8° |
H3 | C14 | C15 | H4 | 0.1° | 0.1° |
H4 | C15 | C16 | H5 | 0.2° | 0.0° |
H5 | C16 | C17 | H6 | 0.3° | 0.0° |
H7 | C19 | C20 | H10 | 0.6° | 0.1° |
H7 | C19 | C7 | H12 | 0.7° | 0.2° |