1QO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
N2 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C2 | N1 | sing | 1.38Å | 1.35Å | |
C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C1 | sing | 1.46Å | 1.46Å | |
C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.48Å | 1.49Å | |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C11 | sing | 1.51Å | 1.51Å | |
C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
N1 | H3 | sing | 0.97Å | 1.00Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C9 | H8 | sing | 1.08Å | 1.08Å | |
C10 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H13 | sing | 1.08Å | 1.08Å | |
C16 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C3 | C4 | 123.7° | 119.3° |
C3 | N2 | C2 | 115.5° | 120.9° |
N2 | C3 | H4 | 118.2° | 120.4° |
C3 | C4 | C5 | 116.7° | 118.4° |
C3 | C4 | H5 | 121.6° | 120.8° |
C4 | C3 | H4 | 118.1° | 120.3° |
N2 | C2 | N1 | 117.7° | 119.1° |
N2 | C2 | N3 | 125.2° | 121.7° |
C4 | C5 | N3 | 120.9° | 119.0° |
C4 | C5 | C6 | 122.9° | 120.5° |
C5 | C4 | H5 | 121.6° | 120.8° |
N1 | C2 | N3 | 117.1° | 119.2° |
C2 | N1 | C1 | 124.3° | 120.0° |
C2 | N1 | H3 | 105.7° | 120.0° |
C2 | N3 | C5 | 117.9° | 120.6° |
N1 | C1 | C11 | 114.3° | 109.5° |
C1 | N1 | H3 | 105.6° | 120.0° |
N1 | C1 | H2 | 108.3° | 109.5° |
N1 | C1 | H1 | 108.2° | 109.5° |
N3 | C5 | C6 | 116.0° | 120.5° |
C5 | C6 | C7 | 122.1° | 120.6° |
C5 | C6 | C10 | 121.1° | 120.5° |
C15 | C16 | C11 | 120.9° | 120.0° |
C16 | C15 | C14 | 120.1° | 120.1° |
C16 | C15 | H13 | 120.0° | 120.0° |
C15 | C16 | H14 | 119.6° | 120.0° |
C16 | C11 | C1 | 120.7° | 120.0° |
C16 | C11 | C12 | 118.3° | 120.0° |
C11 | C16 | H14 | 119.6° | 120.0° |
C1 | C11 | C12 | 121.0° | 120.0° |
C11 | C1 | H2 | 108.2° | 109.5° |
C11 | C1 | H1 | 108.3° | 109.5° |
C15 | C14 | C13 | 119.8° | 120.0° |
C15 | C14 | H12 | 120.1° | 120.0° |
C14 | C15 | H13 | 120.0° | 119.9° |
C6 | C7 | C8 | 120.0° | 118.3° |
C7 | C6 | C10 | 116.6° | 118.9° |
C6 | C7 | H6 | 120.0° | 120.9° |
C7 | C8 | C9 | 118.5° | 119.3° |
C8 | C7 | H6 | 120.0° | 120.8° |
C7 | C8 | H7 | 120.8° | 120.3° |
C6 | C10 | N4 | 124.2° | 120.6° |
C6 | C10 | H9 | 117.9° | 119.7° |
C11 | C12 | C13 | 120.7° | 120.0° |
C11 | C12 | H10 | 119.6° | 120.0° |
C8 | C9 | N4 | 123.3° | 121.0° |
C9 | C8 | H7 | 120.7° | 120.4° |
C8 | C9 | H8 | 118.3° | 119.4° |
C10 | N4 | C9 | 117.4° | 121.9° |
N4 | C10 | H9 | 117.9° | 119.7° |
C14 | C13 | C12 | 120.2° | 120.0° |
C14 | C13 | H11 | 119.9° | 120.0° |
C13 | C14 | H12 | 120.1° | 120.0° |
C13 | C12 | H10 | 119.6° | 120.0° |
C12 | C13 | H11 | 119.9° | 120.0° |
N4 | C9 | H8 | 118.3° | 119.5° |
H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C3 | C4 | H4 | 180.0° | 180.0° |
N2 | C3 | C4 | C5 | 0.1° | 0.3° |
C3 | N2 | C2 | N1 | 179.7° | 180.0° |
C3 | N2 | C2 | N3 | 0.6° | 0.2° |
N2 | C3 | C4 | H5 | 179.9° | 180.0° |
C4 | C3 | N2 | C2 | 0.3° | 0.1° |
C3 | C4 | C5 | H5 | 180.0° | 179.7° |
C3 | C4 | C5 | N3 | 0.3° | 0.2° |
C3 | C4 | C5 | C6 | 175.7° | 179.7° |
N2 | C2 | N1 | N3 | 179.2° | 179.8° |
N2 | C2 | N1 | C1 | 178.7° | 0.2° |
N2 | C2 | N3 | C5 | 0.4° | 0.2° |
N2 | C2 | N1 | H3 | 56.7° | 179.4° |
C2 | N2 | C3 | H4 | 179.7° | 180.0° |
C4 | C5 | N3 | C2 | 0.0° | 0.0° |
C4 | C5 | N3 | C6 | 175.7° | 180.0° |
C4 | C5 | C6 | C7 | 8.4° | 174.9° |
C4 | C5 | C6 | C10 | 168.6° | 5.0° |
C5 | C4 | C3 | H4 | 179.9° | 179.8° |
C2 | N1 | C1 | H3 | 122.0° | 179.6° |
N1 | C2 | N3 | C5 | 179.6° | 179.9° |
C2 | N1 | C1 | C11 | 59.4° | 179.7° |
C2 | N1 | C1 | H2 | 61.3° | 60.3° |
C2 | N1 | C1 | H1 | 179.9° | 59.7° |
N3 | C2 | N1 | C1 | 2.1° | 180.0° |
C2 | N3 | C5 | C6 | 175.8° | 180.0° |
N3 | C2 | N1 | H3 | 124.1° | 0.4° |
N1 | C1 | C11 | C16 | 35.7° | 89.8° |
N1 | C1 | C11 | H2 | 120.7° | 120.0° |
N1 | C1 | C11 | H1 | 120.7° | 120.0° |
N1 | C1 | C11 | C12 | 144.5° | 90.0° |
N1 | C1 | H2 | H1 | 117.8° | 120.0° |
N3 | C5 | C6 | C7 | 167.2° | 5.0° |
N3 | C5 | C6 | C10 | 15.8° | 175.0° |
N3 | C5 | C4 | H5 | 179.7° | 180.0° |
C5 | C6 | C7 | C10 | 177.1° | 180.0° |
C5 | C6 | C7 | C8 | 178.1° | 180.0° |
C5 | C6 | C10 | N4 | 177.6° | 180.0° |
C6 | C5 | C4 | H5 | 4.3° | 0.0° |
C5 | C6 | C7 | H6 | 2.0° | 0.0° |
C5 | C6 | C10 | H9 | 2.3° | 0.0° |
C15 | C16 | C11 | H14 | 180.0° | 179.4° |
C15 | C16 | C11 | C1 | 179.1° | 179.7° |
C16 | C15 | C14 | H13 | 180.0° | 179.7° |
C15 | C16 | C11 | C12 | 0.6° | 0.5° |
C16 | C15 | C14 | C13 | 1.7° | 0.3° |
C16 | C15 | C14 | H12 | 178.3° | 179.7° |
C16 | C11 | C1 | C12 | 179.8° | 179.8° |
C11 | C16 | C15 | C14 | 0.6° | 0.6° |
C16 | C11 | C12 | C13 | 0.8° | 0.2° |
C16 | C11 | C12 | H10 | 179.2° | 179.7° |
C16 | C11 | C1 | H2 | 156.4° | 150.3° |
C16 | C11 | C1 | H1 | 85.0° | 30.3° |
C11 | C16 | C15 | H13 | 179.4° | 179.8° |
C1 | C11 | C12 | C13 | 179.0° | 180.0° |
C11 | C1 | N1 | H3 | 178.6° | 0.1° |
C1 | C11 | C12 | H10 | 1.0° | 0.1° |
C11 | C1 | H2 | H1 | 117.8° | 120.0° |
C1 | C11 | C16 | H14 | 0.9° | 0.3° |
C15 | C14 | C13 | H12 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 1.5° | 0.0° |
C15 | C14 | C13 | H11 | 178.5° | 180.0° |
C14 | C15 | C16 | H14 | 179.4° | 180.0° |
C6 | C7 | C8 | H6 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.6° | 0.0° |
C7 | C6 | C10 | N4 | 0.5° | 0.0° |
C6 | C7 | C8 | H7 | 179.4° | 180.0° |
C7 | C6 | C10 | H9 | 179.5° | 180.0° |
C8 | C7 | C6 | C10 | 0.9° | 0.0° |
C7 | C8 | C9 | H7 | 180.0° | 180.0° |
C7 | C8 | C9 | N4 | 0.3° | 0.1° |
C7 | C8 | C9 | H8 | 179.7° | 180.0° |
C6 | C10 | N4 | H9 | 180.0° | 180.0° |
C6 | C10 | N4 | C9 | 0.3° | 0.1° |
C10 | C6 | C7 | H6 | 179.1° | 180.0° |
C11 | C12 | C13 | C14 | 0.3° | 0.1° |
C11 | C12 | C13 | H10 | 180.0° | 179.9° |
C11 | C12 | C13 | H11 | 179.7° | 180.0° |
C12 | C11 | C1 | H2 | 23.8° | 30.0° |
C12 | C11 | C1 | H1 | 94.8° | 150.0° |
C12 | C11 | C16 | H14 | 179.3° | 179.9° |
C8 | C9 | N4 | C10 | 0.7° | 0.1° |
C8 | C9 | N4 | H8 | 180.0° | 179.9° |
C9 | C8 | C7 | H6 | 179.4° | 180.0° |
C10 | N4 | C9 | H8 | 179.3° | 180.0° |
C14 | C13 | C12 | H11 | 180.0° | 180.0° |
C14 | C13 | C12 | H10 | 179.7° | 180.0° |
C13 | C14 | C15 | H13 | 178.3° | 179.9° |
C12 | C13 | C14 | H12 | 178.5° | 180.0° |
N4 | C9 | C8 | H7 | 179.8° | 180.0° |
C9 | N4 | C10 | H9 | 179.7° | 179.9° |
H3 | N1 | C1 | H2 | 60.7° | 120.1° |
H3 | N1 | C1 | H1 | 57.9° | 119.9° |
H5 | C4 | C3 | H4 | 0.1° | 0.0° |
H10 | C12 | C13 | H11 | 0.3° | 0.1° |
H11 | C13 | C14 | H12 | 1.5° | 0.0° |
H6 | C7 | C8 | H7 | 0.6° | 0.0° |
H7 | C8 | C9 | H8 | 0.3° | 0.0° |
H12 | C14 | C15 | H13 | 1.7° | 0.1° |
H13 | C15 | C16 | H14 | 0.6° | 0.4° |