B00
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C6 | sing | 1.53Å | 1.54Å | |
C14 | C7 | sing | 1.53Å | 1.53Å | |
O | C1 | doub | 1.22Å | 1.25Å | |
C2 | C1 | sing | 1.41Å | 1.40Å | |
C2 | C3 | doub | 1.37Å | 1.40Å | |
C6 | C7 | sing | 1.53Å | 1.54Å | |
C6 | C3 | sing | 1.51Å | 1.50Å | |
C7 | C8 | sing | 1.51Å | 1.49Å | |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C1 | N2 | sing | 1.35Å | 1.42Å | |
C3 | N1 | sing | 1.33Å | 1.37Å | |
C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
N2 | C5 | sing | 1.46Å | 1.47Å | |
N2 | C4 | sing | 1.36Å | 1.43Å | |
N1 | C4 | doub | 1.32Å | 1.36Å | |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | N3 | sing | 1.37Å | 1.37Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
N3 | H4 | sing | 0.97Å | 1.00Å | |
N3 | H5 | sing | 0.97Å | 1.00Å | |
C2 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.09Å | 1.10Å | |
C14 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C7 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H13 | sing | 1.08Å | 1.08Å | |
C10 | H14 | sing | 1.08Å | 1.08Å | |
C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C14 | C7 | 60.3° | 60.0° |
C14 | C6 | C7 | 59.7° | 60.0° |
C14 | C6 | C3 | 112.0° | 117.5° |
C14 | C6 | H7 | 117.5° | 117.5° |
C6 | C14 | H8 | 119.9° | 117.5° |
C6 | C14 | H9 | 119.9° | 117.5° |
C14 | C7 | C6 | 60.0° | 60.0° |
C14 | C7 | C8 | 114.7° | 117.5° |
C7 | C14 | H8 | 120.0° | 117.5° |
C7 | C14 | H9 | 119.9° | 117.5° |
C14 | C7 | H10 | 117.3° | 117.5° |
O | C1 | C2 | 120.0° | 120.6° |
O | C1 | N2 | 120.7° | 120.6° |
C1 | C2 | C3 | 120.3° | 118.8° |
C2 | C1 | N2 | 119.3° | 118.8° |
C1 | C2 | H6 | 119.8° | 120.6° |
C2 | C3 | C6 | 120.5° | 119.9° |
C2 | C3 | N1 | 119.5° | 120.1° |
C3 | C2 | H6 | 119.8° | 120.6° |
C7 | C6 | C3 | 118.4° | 117.5° |
C6 | C7 | C8 | 116.5° | 117.5° |
C7 | C6 | H7 | 117.4° | 117.5° |
C6 | C7 | H10 | 117.2° | 117.5° |
C6 | C3 | N1 | 119.9° | 120.0° |
C3 | C6 | H7 | 118.2° | 115.6° |
C7 | C8 | C9 | 120.5° | 120.0° |
C7 | C8 | C13 | 120.3° | 120.0° |
C8 | C7 | H10 | 118.2° | 115.6° |
C10 | C9 | C8 | 119.8° | 120.0° |
C9 | C10 | C11 | 120.6° | 120.0° |
C9 | C10 | H14 | 119.7° | 120.0° |
C10 | C9 | H15 | 120.1° | 120.0° |
C9 | C8 | C13 | 119.1° | 120.0° |
C8 | C9 | H15 | 120.1° | 120.0° |
C1 | N2 | C5 | 118.7° | 120.1° |
C1 | N2 | C4 | 119.0° | 119.7° |
C3 | N1 | C4 | 122.4° | 121.4° |
C10 | C11 | C12 | 120.0° | 120.0° |
C10 | C11 | H13 | 120.0° | 120.0° |
C11 | C10 | H14 | 119.7° | 120.0° |
C8 | C13 | C12 | 121.0° | 120.0° |
C8 | C13 | H11 | 119.5° | 120.0° |
C5 | N2 | C4 | 122.3° | 120.1° |
N2 | C5 | H1 | 109.5° | 109.5° |
N2 | C5 | H2 | 109.5° | 109.5° |
N2 | C5 | H3 | 109.5° | 109.4° |
N2 | C4 | N1 | 119.4° | 121.1° |
N2 | C4 | N3 | 121.1° | 119.4° |
N1 | C4 | N3 | 119.4° | 119.5° |
C11 | C12 | C13 | 119.4° | 120.0° |
C11 | C12 | H12 | 120.3° | 120.0° |
C12 | C11 | H13 | 120.0° | 120.0° |
C12 | C13 | H11 | 119.5° | 120.0° |
C13 | C12 | H12 | 120.3° | 120.0° |
C4 | N3 | H4 | 120.0° | 120.1° |
C4 | N3 | H5 | 120.0° | 120.0° |
H1 | C5 | H2 | 109.4° | 109.5° |
H1 | C5 | H3 | 109.4° | 109.5° |
H2 | C5 | H3 | 109.5° | 109.4° |
H4 | N3 | H5 | 120.0° | 120.0° |
H8 | C14 | H9 | 109.5° | 115.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C14 | C7 | H8 | 109.6° | 107.5° |
C6 | C14 | C7 | H9 | 109.5° | 107.5° |
C14 | C6 | C3 | C2 | 14.1° | 171.7° |
C14 | C6 | C7 | C3 | 100.2° | 107.4° |
C14 | C6 | C7 | H7 | 107.4° | 107.5° |
C14 | C6 | C3 | H7 | 141.5° | 145.7° |
C6 | C14 | C7 | C8 | 107.5° | 107.5° |
C14 | C6 | C3 | N1 | 167.9° | 8.6° |
C6 | C14 | H8 | H9 | 144.6° | 145.8° |
C6 | C14 | C7 | H10 | 107.1° | 107.5° |
C14 | C7 | C8 | H10 | 145.0° | 145.7° |
C14 | C7 | C8 | C9 | 45.3° | 8.3° |
C14 | C7 | C8 | C13 | 136.5° | 171.4° |
C7 | C14 | H8 | H9 | 144.6° | 145.6° |
O | C1 | C2 | N2 | 179.8° | 179.7° |
O | C1 | C2 | C3 | 179.0° | 179.8° |
O | C1 | N2 | C5 | 0.6° | 0.0° |
O | C1 | N2 | C4 | 178.9° | 179.9° |
O | C1 | C2 | H6 | 1.0° | 0.0° |
C1 | C2 | C3 | H6 | 180.0° | 179.7° |
C1 | C2 | C3 | C6 | 179.2° | 179.7° |
C1 | C2 | C3 | N1 | 1.2° | 0.6° |
C2 | C1 | N2 | C5 | 179.6° | 179.7° |
C2 | C1 | N2 | C4 | 1.3° | 0.3° |
C2 | C3 | C6 | C7 | 80.5° | 119.7° |
C2 | C3 | C6 | N1 | 178.0° | 179.7° |
C3 | C2 | C1 | N2 | 1.2° | 0.6° |
C2 | C3 | N1 | C4 | 1.3° | 0.3° |
C2 | C3 | C6 | H7 | 127.4° | 26.0° |
C7 | C6 | C3 | H7 | 152.1° | 145.7° |
C6 | C7 | C8 | H10 | 147.7° | 145.7° |
C6 | C7 | C8 | C9 | 112.6° | 60.2° |
C7 | C6 | C3 | N1 | 101.4° | 60.0° |
C6 | C7 | C8 | C13 | 69.3° | 120.0° |
C3 | C6 | C7 | C8 | 4.3° | 0.0° |
C6 | C3 | N1 | C4 | 179.4° | 180.0° |
C6 | C3 | C2 | H6 | 0.8° | 0.0° |
C3 | C6 | C14 | H8 | 139.5° | 145.0° |
C3 | C6 | C14 | H9 | 1.4° | 0.0° |
C3 | C6 | C7 | H10 | 152.3° | 145.0° |
C7 | C8 | C9 | C10 | 179.6° | 179.7° |
C7 | C8 | C9 | C13 | 178.1° | 179.8° |
C7 | C8 | C13 | C12 | 179.6° | 180.0° |
C8 | C7 | C6 | H7 | 148.0° | 145.0° |
C8 | C7 | C14 | H8 | 142.9° | 145.0° |
C8 | C7 | C14 | H9 | 2.0° | 0.0° |
C7 | C8 | C13 | H11 | 0.4° | 0.0° |
C7 | C8 | C9 | H15 | 0.4° | 0.3° |
C10 | C9 | C8 | H15 | 180.0° | 179.4° |
C9 | C10 | C11 | H14 | 180.0° | 179.7° |
C10 | C9 | C8 | C13 | 1.5° | 0.6° |
C9 | C10 | C11 | C12 | 0.4° | 0.3° |
C9 | C10 | C11 | H13 | 179.6° | 179.7° |
C8 | C9 | C10 | C11 | 1.0° | 0.6° |
C9 | C8 | C13 | C12 | 1.4° | 0.3° |
C9 | C8 | C7 | H10 | 99.7° | 154.0° |
C9 | C8 | C13 | H11 | 178.6° | 179.8° |
C8 | C9 | C10 | H14 | 179.0° | 179.7° |
C1 | N2 | C5 | C4 | 178.3° | 179.9° |
C1 | N2 | C4 | N1 | 1.4° | 0.0° |
C1 | N2 | C4 | N3 | 179.2° | 180.0° |
C1 | N2 | C5 | H1 | 180.0° | 0.0° |
C1 | N2 | C5 | H2 | 60.0° | 120.0° |
C1 | N2 | C5 | H3 | 60.0° | 120.0° |
N2 | C1 | C2 | H6 | 178.8° | 179.7° |
C3 | N1 | C4 | N2 | 1.4° | 0.0° |
C3 | N1 | C4 | N3 | 179.2° | 180.0° |
N1 | C3 | C2 | H6 | 178.8° | 179.7° |
N1 | C3 | C6 | H7 | 50.7° | 154.3° |
C10 | C11 | C12 | H13 | 180.0° | 179.9° |
C10 | C11 | C12 | C13 | 0.3° | 0.0° |
C10 | C11 | C12 | H12 | 179.7° | 180.0° |
C11 | C10 | C9 | H15 | 179.0° | 180.0° |
C8 | C13 | C12 | C11 | 0.9° | 0.0° |
C8 | C13 | C12 | H11 | 180.0° | 180.0° |
C13 | C8 | C7 | H10 | 78.4° | 25.7° |
C8 | C13 | C12 | H12 | 179.1° | 180.0° |
C13 | C8 | C9 | H15 | 178.5° | 180.0° |
C5 | N2 | C4 | N1 | 179.6° | 179.9° |
C5 | N2 | C4 | N3 | 1.0° | 0.1° |
N2 | C5 | H1 | H2 | 120.0° | 120.1° |
N2 | C5 | H1 | H3 | 120.0° | 120.0° |
N2 | C5 | H2 | H3 | 120.0° | 119.9° |
N2 | C4 | N1 | N3 | 179.4° | 180.0° |
C4 | N2 | C5 | H1 | 1.7° | 180.0° |
C4 | N2 | C5 | H2 | 118.2° | 59.9° |
C4 | N2 | C5 | H3 | 121.7° | 60.0° |
N2 | C4 | N3 | H4 | 179.4° | 0.1° |
N2 | C4 | N3 | H5 | 0.6° | 180.0° |
N1 | C4 | N3 | H4 | 0.0° | 179.9° |
N1 | C4 | N3 | H5 | 180.0° | 0.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | H11 | 179.1° | 179.9° |
C12 | C11 | C10 | H14 | 179.6° | 180.0° |
C13 | C12 | C11 | H13 | 179.7° | 179.9° |
C4 | N3 | H4 | H5 | 180.0° | 179.9° |
H1 | C5 | H2 | H3 | 120.0° | 120.0° |
H7 | C6 | C14 | H8 | 2.3° | 0.0° |
H7 | C6 | C14 | H9 | 143.2° | 145.0° |
H7 | C6 | C7 | H10 | 0.0° | 0.0° |
H8 | C14 | C7 | H10 | 2.4° | 0.1° |
H9 | C14 | C7 | H10 | 143.3° | 145.0° |
H11 | C13 | C12 | H12 | 0.9° | 0.0° |
H12 | C12 | C11 | H13 | 0.3° | 0.1° |
H13 | C11 | C10 | H14 | 0.4° | 0.1° |
H14 | C10 | C9 | H15 | 1.0° | 0.3° |