NRO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C3 | C4 | sing | 1.51Å | 1.54Å | |
C4 | C8 | doub | 1.36Å | 1.56Å | |
C4 | N5 | sing | 1.48Å | 1.51Å | |
C8 | C10 | sing | 1.40Å | 1.56Å | |
C10 | O11 | sing | 1.35Å | 1.37Å | Aromatic |
C10 | C12 | doub | 1.47Å | 1.33Å | Aromatic |
C14 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
C14 | O11 | sing | 1.35Å | 1.38Å | Aromatic |
C14 | C13 | doub | 1.47Å | 1.35Å | Aromatic |
C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
C15 | C17 | sing | 1.41Å | 1.44Å | Aromatic |
C16 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
C19 | C20 | doub | 1.40Å | 1.46Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
C20 | C21 | sing | 1.48Å | 1.54Å | |
C21 | O22 | doub | 1.21Å | 1.25Å | |
C21 | O23 | sing | 1.35Å | 1.26Å | |
N5 | O6 | doub | 1.32Å | 1.41Å | |
N5 | O7 | sing | 1.32Å | 1.43Å | |
C12 | C13 | sing | 1.35Å | 1.33Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | sing | 1.09Å | 1.10Å | |
C1 | H1B | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | C3 | 111.0° | 109.5° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H1A | 109.4° | 109.5° |
C2 | C1 | H1B | 109.5° | 109.5° |
C1 | C2 | H2 | 109.0° | 109.5° |
C1 | C2 | H2A | 108.6° | 109.5° |
C2 | C3 | C4 | 112.1° | 109.5° |
C3 | C2 | H2 | 109.0° | 109.5° |
C3 | C2 | H2A | 108.6° | 109.4° |
C2 | C3 | H3 | 108.6° | 109.5° |
C2 | C3 | H3A | 108.0° | 109.5° |
C3 | C4 | C8 | 112.9° | 120.0° |
C3 | C4 | N5 | 109.6° | 120.0° |
C4 | C3 | H3 | 108.6° | 109.5° |
C4 | C3 | H3A | 108.1° | 109.4° |
C8 | C4 | N5 | 110.3° | 120.0° |
C4 | C8 | C10 | 111.8° | 120.0° |
C4 | C8 | H8 | 124.1° | 120.0° |
C4 | N5 | O6 | 119.0° | 120.0° |
C4 | N5 | O7 | 122.3° | 120.0° |
C8 | C10 | O11 | 125.4° | 125.8° |
C8 | C10 | C12 | 124.6° | 125.8° |
C10 | C8 | H8 | 124.1° | 120.0° |
O11 | C10 | C12 | 109.9° | 108.4° |
C10 | O11 | C14 | 105.2° | 109.6° |
C10 | C12 | C13 | 107.8° | 106.7° |
C10 | C12 | H12 | 126.1° | 126.7° |
C15 | C14 | O11 | 123.1° | 125.7° |
C15 | C14 | C13 | 129.1° | 125.8° |
C14 | C15 | C16 | 120.0° | 120.2° |
C14 | C15 | C17 | 120.6° | 120.2° |
O11 | C14 | C13 | 107.8° | 108.5° |
C14 | C13 | C12 | 109.2° | 106.8° |
C14 | C13 | H13 | 125.4° | 126.6° |
C16 | C15 | C17 | 119.3° | 119.6° |
C15 | C16 | C20 | 120.2° | 119.6° |
C15 | C16 | H16 | 119.9° | 120.2° |
C15 | C17 | C18 | 121.6° | 120.0° |
C15 | C17 | H17 | 119.2° | 120.0° |
C16 | C20 | C19 | 118.9° | 120.0° |
C16 | C20 | C21 | 121.0° | 120.0° |
C20 | C16 | H16 | 119.9° | 120.2° |
C17 | C18 | C19 | 118.8° | 120.4° |
C18 | C17 | H17 | 119.2° | 120.0° |
C17 | C18 | H18 | 120.6° | 119.8° |
C20 | C19 | C18 | 121.2° | 120.4° |
C19 | C20 | C21 | 120.0° | 120.0° |
C20 | C19 | H19 | 119.4° | 119.8° |
C18 | C19 | H19 | 119.4° | 119.8° |
C19 | C18 | H18 | 120.6° | 119.8° |
C20 | C21 | O22 | 120.0° | 120.0° |
C20 | C21 | O23 | 118.0° | 120.0° |
O22 | C21 | O23 | 122.1° | 120.0° |
C21 | O23 | HO23 | 109.5° | 117.0° |
O6 | N5 | O7 | 118.7° | 120.0° |
C13 | C12 | H12 | 126.1° | 126.6° |
C12 | C13 | H13 | 125.4° | 126.6° |
H1 | C1 | H1A | 109.5° | 109.5° |
H1 | C1 | H1B | 109.5° | 109.4° |
H1A | C1 | H1B | 109.5° | 109.5° |
H2 | C2 | H2A | 110.7° | 109.5° |
H3 | C3 | H3A | 111.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | C3 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | H2A | 119.3° | 120.0° |
C1 | C2 | C3 | C4 | 178.6° | 180.0° |
C2 | C1 | H1 | H1A | 120.0° | 120.0° |
C2 | C1 | H1 | H1B | 120.0° | 120.0° |
C2 | C1 | H1A | H1B | 120.0° | 120.0° |
C1 | C2 | H2 | H2A | 119.3° | 120.0° |
C1 | C2 | C3 | H3 | 58.6° | 60.0° |
C1 | C2 | C3 | H3A | 62.4° | 60.0° |
C2 | C3 | C4 | H3 | 120.0° | 120.0° |
C2 | C3 | C4 | H3A | 118.9° | 120.0° |
C2 | C3 | C4 | C8 | 164.8° | 95.0° |
C2 | C3 | C4 | N5 | 71.8° | 84.9° |
C3 | C2 | C1 | H1 | 65.0° | 60.0° |
C3 | C2 | C1 | H1A | 55.0° | 60.0° |
C3 | C2 | C1 | H1B | 175.0° | 180.0° |
C3 | C2 | H2 | H2A | 119.4° | 120.0° |
C2 | C3 | H3 | H3A | 118.9° | 120.0° |
C3 | C4 | C8 | N5 | 123.0° | 179.9° |
C3 | C4 | C8 | C10 | 115.0° | 174.6° |
C3 | C4 | N5 | O6 | 165.5° | 85.3° |
C3 | C4 | N5 | O7 | 13.8° | 94.8° |
C4 | C3 | C2 | H2 | 61.3° | 60.0° |
C4 | C3 | C2 | H2A | 59.3° | 60.0° |
C4 | C3 | H3 | H3A | 119.0° | 120.0° |
C3 | C4 | C8 | H8 | 65.0° | 5.4° |
C4 | C8 | C10 | H8 | 180.0° | 180.0° |
C4 | C8 | C10 | O11 | 66.1° | 5.1° |
C4 | C8 | C10 | C12 | 113.9° | 175.2° |
C8 | C4 | N5 | O6 | 69.6° | 94.8° |
C8 | C4 | N5 | O7 | 111.1° | 85.2° |
C8 | C4 | C3 | H3 | 75.2° | 25.0° |
C8 | C4 | C3 | H3A | 46.0° | 145.0° |
N5 | C4 | C8 | C10 | 8.1° | 5.5° |
C4 | N5 | O6 | O7 | 179.3° | 179.9° |
N5 | C4 | C3 | H3 | 48.2° | 155.0° |
N5 | C4 | C3 | H3A | 169.4° | 35.1° |
N5 | C4 | C8 | H8 | 172.0° | 174.5° |
C8 | C10 | O11 | C12 | 180.0° | 179.8° |
C8 | C10 | O11 | C14 | 179.7° | 180.0° |
C8 | C10 | C12 | C13 | 179.9° | 179.9° |
C8 | C10 | C12 | H12 | 0.1° | 0.0° |
C10 | O11 | C14 | C15 | 179.4° | 180.0° |
C10 | O11 | C14 | C13 | 0.3° | 0.1° |
O11 | C10 | C12 | C13 | 0.1° | 0.3° |
O11 | C10 | C8 | H8 | 113.9° | 174.9° |
O11 | C10 | C12 | H12 | 179.9° | 179.7° |
C12 | C10 | O11 | C14 | 0.2° | 0.2° |
C10 | C12 | C13 | C14 | 0.1° | 0.2° |
C10 | C12 | C13 | H12 | 180.0° | 180.0° |
C12 | C10 | C8 | H8 | 66.1° | 4.8° |
C10 | C12 | C13 | H13 | 180.0° | 179.9° |
C15 | C14 | O11 | C13 | 179.7° | 179.9° |
C14 | C15 | C16 | C17 | 179.9° | 179.7° |
C14 | C15 | C16 | C20 | 179.9° | 180.0° |
C14 | C15 | C17 | C18 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 179.4° | 179.9° |
C14 | C15 | C16 | H16 | 0.1° | 0.1° |
C14 | C15 | C17 | H17 | 0.0° | 0.0° |
C15 | C14 | C13 | H13 | 0.5° | 0.1° |
O11 | C14 | C15 | C16 | 32.0° | 0.1° |
O11 | C14 | C15 | C17 | 148.1° | 179.8° |
O11 | C14 | C13 | C12 | 0.2° | 0.1° |
O11 | C14 | C13 | H13 | 179.8° | 180.0° |
C13 | C14 | C15 | C16 | 148.4° | 179.8° |
C13 | C14 | C15 | C17 | 31.6° | 0.1° |
C14 | C13 | C12 | H13 | 180.0° | 180.0° |
C14 | C13 | C12 | H12 | 179.9° | 179.8° |
C15 | C16 | C20 | H16 | 180.0° | 179.9° |
C16 | C15 | C17 | C18 | 0.0° | 0.2° |
C15 | C16 | C20 | C19 | 0.1° | 0.1° |
C15 | C16 | C20 | C21 | 180.0° | 180.0° |
C16 | C15 | C17 | H17 | 180.0° | 179.7° |
C17 | C15 | C16 | C20 | 0.1° | 0.3° |
C15 | C17 | C18 | H17 | 180.0° | 179.9° |
C15 | C17 | C18 | C19 | 0.1° | 0.1° |
C17 | C15 | C16 | H16 | 179.9° | 179.8° |
C15 | C17 | C18 | H18 | 179.9° | 179.9° |
C16 | C20 | C19 | C21 | 179.9° | 179.9° |
C16 | C20 | C19 | C18 | 0.0° | 0.2° |
C16 | C20 | C21 | O22 | 0.6° | 0.1° |
C16 | C20 | C21 | O23 | 179.3° | 180.0° |
C16 | C20 | C19 | H19 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.3° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | H19 | 179.9° | 180.0° |
C20 | C19 | C18 | H19 | 180.0° | 179.8° |
C19 | C20 | C21 | O22 | 179.2° | 180.0° |
C19 | C20 | C21 | O23 | 0.8° | 0.0° |
C19 | C20 | C16 | H16 | 179.9° | 180.0° |
C20 | C19 | C18 | H18 | 179.9° | 179.7° |
C18 | C19 | C20 | C21 | 179.9° | 179.7° |
C19 | C18 | C17 | H17 | 179.9° | 180.0° |
C20 | C21 | O22 | O23 | 179.9° | 180.0° |
C21 | C20 | C16 | H16 | 0.0° | 0.1° |
C21 | C20 | C19 | H19 | 0.1° | 0.0° |
C20 | C21 | O23 | HO23 | 179.9° | 180.0° |
O22 | C21 | O23 | HO23 | 0.0° | 0.0° |
H1 | C1 | H1A | H1B | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 55.0° | 60.0° |
H1 | C1 | C2 | H2A | 175.6° | 180.0° |
H1A | C1 | C2 | H2 | 175.0° | 180.0° |
H1A | C1 | C2 | H2A | 64.4° | 60.0° |
H1B | C1 | C2 | H2 | 65.0° | 60.0° |
H1B | C1 | C2 | H2A | 55.7° | 60.0° |
H2 | C2 | C3 | H3 | 178.7° | 180.0° |
H2 | C2 | C3 | H3A | 57.6° | 60.0° |
H2A | C2 | C3 | H3 | 60.7° | 60.0° |
H2A | C2 | C3 | H3A | 178.2° | 180.0° |
H17 | C17 | C18 | H18 | 0.1° | 0.0° |
H19 | C19 | C18 | H18 | 0.1° | 0.0° |
H12 | C12 | C13 | H13 | 0.0° | 0.1° |