O0C
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
N1 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
C10 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
C11 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
C7 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
C7 | N | sing | 1.40Å | 1.40Å | |
C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
N | C6 | sing | 1.35Å | 1.35Å | |
N2 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
CL | C | sing | 1.74Å | 1.74Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.51Å | 1.52Å | |
C13 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
C15 | C | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | sing | 1.51Å | 1.51Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
C2 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.08Å | 1.08Å | |
N | H9 | sing | 0.97Å | 1.00Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | N1 | C8 | 117.6° | 123.0° |
N1 | C9 | C10 | 124.3° | 120.0° |
N1 | C9 | H12 | 117.8° | 120.0° |
N1 | C8 | C7 | 124.7° | 121.6° |
N1 | C8 | H3 | 117.6° | 119.1° |
C9 | C10 | C11 | 125.4° | 122.8° |
C9 | C10 | C14 | 117.4° | 118.8° |
C10 | C9 | H12 | 117.9° | 120.0° |
C8 | C7 | C14 | 117.8° | 118.3° |
C8 | C7 | N | 123.3° | 120.8° |
C7 | C8 | H3 | 117.6° | 119.2° |
C11 | C10 | C14 | 117.2° | 118.5° |
C10 | C11 | N2 | 123.9° | 119.7° |
C10 | C11 | H11 | 118.0° | 120.1° |
C10 | C14 | C7 | 118.2° | 118.3° |
C10 | C14 | C13 | 117.7° | 118.5° |
C11 | N2 | C12 | 117.7° | 122.9° |
N2 | C11 | H11 | 118.1° | 120.2° |
C14 | C7 | N | 118.7° | 120.9° |
C7 | C14 | C13 | 124.1° | 123.1° |
C7 | N | C6 | 127.4° | 120.0° |
C7 | N | H9 | 116.3° | 120.0° |
C14 | C13 | C12 | 119.3° | 118.5° |
C14 | C13 | H4 | 120.4° | 120.8° |
N | C6 | O | 123.2° | 120.0° |
N | C6 | C5 | 114.9° | 120.0° |
C6 | N | H9 | 116.3° | 120.0° |
N2 | C12 | C13 | 124.2° | 121.9° |
N2 | C12 | H10 | 117.9° | 119.1° |
CL | C | C15 | 118.9° | 120.0° |
CL | C | C1 | 119.3° | 120.0° |
O | C6 | C5 | 121.8° | 120.0° |
C6 | C5 | C4 | 111.9° | 109.5° |
C6 | C5 | H1 | 108.8° | 109.5° |
C6 | C5 | H2 | 108.9° | 109.5° |
C12 | C13 | H4 | 120.4° | 120.7° |
C13 | C12 | H10 | 117.9° | 119.1° |
C | C15 | C4 | 119.8° | 120.0° |
C15 | C | C1 | 121.7° | 120.0° |
C | C15 | H5 | 120.1° | 120.0° |
C15 | C4 | C5 | 120.0° | 120.0° |
C15 | C4 | C3 | 118.8° | 120.0° |
C4 | C15 | H5 | 120.1° | 120.0° |
C | C1 | C2 | 118.6° | 120.0° |
C | C1 | H8 | 120.7° | 120.0° |
C5 | C4 | C3 | 121.0° | 120.0° |
C4 | C5 | H1 | 108.9° | 109.4° |
C4 | C5 | H2 | 108.8° | 109.4° |
C4 | C3 | C2 | 120.8° | 120.0° |
C4 | C3 | H6 | 119.6° | 119.9° |
C1 | C2 | C3 | 120.3° | 120.0° |
C1 | C2 | H7 | 119.9° | 120.0° |
C2 | C1 | H8 | 120.7° | 120.0° |
C2 | C3 | H6 | 119.6° | 120.0° |
C3 | C2 | H7 | 119.9° | 120.0° |
H1 | C5 | H2 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C9 | C10 | H12 | 180.0° | 179.9° |
C9 | N1 | C8 | C7 | 1.6° | 0.0° |
N1 | C9 | C10 | C11 | 178.8° | 180.0° |
N1 | C9 | C10 | C14 | 0.8° | 0.1° |
C9 | N1 | C8 | H3 | 178.4° | 179.9° |
C8 | N1 | C9 | C10 | 0.2° | 0.0° |
N1 | C8 | C7 | H3 | 180.0° | 179.9° |
N1 | C8 | C7 | C14 | 1.7° | 0.0° |
N1 | C8 | C7 | N | 172.9° | 180.0° |
C8 | N1 | C9 | H12 | 179.8° | 180.0° |
C9 | C10 | C11 | C14 | 179.7° | 179.9° |
C9 | C10 | C11 | N2 | 179.5° | 180.0° |
C9 | C10 | C14 | C7 | 0.6° | 0.0° |
C9 | C10 | C14 | C13 | 179.5° | 180.0° |
C9 | C10 | C11 | H11 | 0.5° | 0.1° |
C8 | C7 | C14 | C10 | 0.6° | 0.0° |
C8 | C7 | C14 | N | 174.9° | 180.0° |
C8 | C7 | C14 | C13 | 179.4° | 180.0° |
C8 | C7 | N | C6 | 77.6° | 34.6° |
C8 | C7 | N | H9 | 102.3° | 145.6° |
C10 | C11 | N2 | H11 | 180.0° | 179.9° |
C11 | C10 | C14 | C7 | 179.1° | 180.0° |
C11 | C10 | C14 | C13 | 0.9° | 0.0° |
C10 | C11 | N2 | C12 | 0.8° | 0.1° |
C11 | C10 | C9 | H12 | 1.2° | 0.1° |
C14 | C10 | C11 | N2 | 0.2° | 0.0° |
C10 | C14 | C7 | C13 | 179.9° | 180.0° |
C10 | C14 | C7 | N | 174.3° | 180.0° |
C10 | C14 | C13 | C12 | 1.2° | 0.0° |
C10 | C14 | C13 | H4 | 178.8° | 179.9° |
C14 | C10 | C11 | H11 | 179.8° | 180.0° |
C14 | C10 | C9 | H12 | 179.2° | 180.0° |
C11 | N2 | C12 | C13 | 0.4° | 0.0° |
C11 | N2 | C12 | H10 | 179.6° | 179.9° |
C14 | C7 | N | C6 | 96.9° | 145.4° |
C7 | C14 | C13 | C12 | 178.7° | 180.0° |
C14 | C7 | C8 | H3 | 178.3° | 180.0° |
C7 | C14 | C13 | H4 | 1.3° | 0.0° |
C14 | C7 | N | H9 | 83.1° | 34.4° |
N | C7 | C14 | C13 | 5.8° | 0.0° |
C7 | N | C6 | H9 | 180.0° | 179.8° |
C7 | N | C6 | O | 3.2° | 4.5° |
C7 | N | C6 | C5 | 174.7° | 175.5° |
N | C7 | C8 | H3 | 7.1° | 0.0° |
C14 | C13 | C12 | N2 | 0.6° | 0.0° |
C14 | C13 | C12 | H4 | 180.0° | 179.9° |
C14 | C13 | C12 | H10 | 179.4° | 179.9° |
N | C6 | O | C5 | 177.8° | 180.0° |
N | C6 | C5 | C4 | 155.3° | 179.9° |
N | C6 | C5 | H1 | 84.3° | 59.9° |
N | C6 | C5 | H2 | 34.9° | 60.0° |
N2 | C12 | C13 | H10 | 180.0° | 179.9° |
N2 | C12 | C13 | H4 | 179.4° | 179.9° |
C12 | N2 | C11 | H11 | 179.2° | 180.0° |
CL | C | C15 | C1 | 176.3° | 179.5° |
CL | C | C15 | C4 | 175.4° | 180.0° |
CL | C | C1 | C2 | 173.9° | 179.8° |
CL | C | C15 | H5 | 4.6° | 0.0° |
CL | C | C1 | H8 | 6.1° | 0.3° |
O | C6 | C5 | C4 | 26.8° | 0.0° |
O | C6 | C5 | H1 | 93.6° | 120.0° |
O | C6 | C5 | H2 | 147.1° | 120.0° |
O | C6 | N | H9 | 176.8° | 175.7° |
C6 | C5 | C4 | C15 | 78.2° | 89.6° |
C6 | C5 | C4 | H1 | 120.4° | 120.0° |
C6 | C5 | C4 | H2 | 120.4° | 120.1° |
C6 | C5 | C4 | C3 | 98.2° | 89.9° |
C6 | C5 | H1 | H2 | 118.9° | 120.0° |
C5 | C6 | N | H9 | 5.3° | 4.3° |
C | C15 | C4 | H5 | 180.0° | 180.0° |
C | C15 | C4 | C5 | 174.9° | 179.6° |
C | C15 | C4 | C3 | 1.6° | 0.1° |
C15 | C | C1 | C2 | 2.4° | 0.7° |
C15 | C | C1 | H8 | 177.6° | 179.8° |
C4 | C15 | C | C1 | 0.9° | 0.4° |
C15 | C4 | C5 | C3 | 176.4° | 179.6° |
C15 | C4 | C3 | C2 | 2.6° | 0.3° |
C15 | C4 | C5 | H1 | 161.4° | 30.4° |
C15 | C4 | C5 | H2 | 42.2° | 150.3° |
C15 | C4 | C3 | H6 | 177.4° | 179.7° |
C | C1 | C2 | H8 | 180.0° | 179.5° |
C | C1 | C2 | C3 | 1.4° | 0.4° |
C1 | C | C15 | H5 | 179.1° | 179.5° |
C | C1 | C2 | H7 | 178.6° | 179.5° |
C5 | C4 | C3 | C2 | 173.9° | 179.9° |
C4 | C5 | H1 | H2 | 118.9° | 119.9° |
C5 | C4 | C15 | H5 | 5.1° | 0.4° |
C5 | C4 | C3 | H6 | 6.1° | 0.1° |
C4 | C3 | C2 | C1 | 1.1° | 0.1° |
C4 | C3 | C2 | H6 | 180.0° | 180.0° |
C3 | C4 | C5 | H1 | 22.2° | 150.1° |
C3 | C4 | C5 | H2 | 141.5° | 30.2° |
C3 | C4 | C15 | H5 | 178.5° | 180.0° |
C4 | C3 | C2 | H7 | 178.9° | 180.0° |
C1 | C2 | C3 | H7 | 180.0° | 179.9° |
C1 | C2 | C3 | H6 | 178.9° | 179.9° |
C3 | C2 | C1 | H8 | 178.6° | 179.9° |
H4 | C13 | C12 | H10 | 0.6° | 0.0° |
H6 | C3 | C2 | H7 | 1.1° | 0.0° |
H7 | C2 | C1 | H8 | 1.4° | 0.0° |