AO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.36Å | 0.00Å | Aromatic |
C1 | C13 | sing | 1.41Å | 0.00Å | Aromatic |
C1 | H1 | sing | 1.08Å | 0.00Å | |
C2 | C3 | sing | 1.40Å | 0.00Å | Aromatic |
C2 | H2 | sing | 1.08Å | 0.00Å | |
C3 | C4 | doub | 1.38Å | 0.00Å | Aromatic |
C3 | N15 | sing | 1.39Å | 0.00Å | |
C4 | C11 | sing | 1.41Å | 0.00Å | Aromatic |
C4 | H4 | sing | 1.08Å | 0.00Å | |
C5 | C6 | doub | 1.38Å | 0.00Å | Aromatic |
C5 | C14 | sing | 1.41Å | 0.00Å | Aromatic |
C5 | H5 | sing | 1.08Å | 0.00Å | |
C6 | C7 | sing | 1.40Å | 0.00Å | Aromatic |
C6 | N16 | sing | 1.39Å | 0.00Å | |
C7 | C8 | doub | 1.36Å | 0.00Å | Aromatic |
C7 | H7 | sing | 1.08Å | 0.00Å | |
C8 | C12 | sing | 1.41Å | 0.00Å | Aromatic |
C8 | H8 | sing | 1.08Å | 0.00Å | |
C9 | C12 | doub | 1.40Å | 0.00Å | Aromatic |
C9 | C13 | sing | 1.40Å | 0.00Å | Aromatic |
C9 | H9 | sing | 1.08Å | 0.00Å | |
N10 | C11 | sing | 1.33Å | 0.00Å | Aromatic |
N10 | C14 | doub | 1.33Å | 0.00Å | Aromatic |
N10 | H10 | sing | 0.97Å | 0.00Å | |
C11 | C13 | doub | 1.47Å | 0.00Å | Aromatic |
C12 | C14 | sing | 1.47Å | 0.00Å | Aromatic |
N15 | CX7 | sing | 1.46Å | 0.00Å | |
N15 | CX8 | sing | 1.47Å | 0.00Å | |
CX7 | H151 | sing | 1.09Å | 0.00Å | |
CX7 | H152 | sing | 1.09Å | 0.00Å | |
CX7 | H153 | sing | 1.09Å | 0.00Å | |
CX8 | H154 | sing | 1.09Å | 0.00Å | |
CX8 | H155 | sing | 1.09Å | 0.00Å | |
CX8 | H156 | sing | 1.09Å | 0.00Å | |
N16 | CXH | sing | 1.46Å | 0.00Å | |
N16 | CXI | sing | 1.47Å | 0.00Å | |
CXH | H161 | sing | 1.09Å | 0.00Å | |
CXH | H162 | sing | 1.09Å | 0.00Å | |
CXH | H163 | sing | 1.09Å | 0.00Å | |
CXI | H164 | sing | 1.09Å | 0.00Å | |
CXI | H165 | sing | 1.09Å | 0.00Å | |
CXI | H166 | sing | 1.09Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C13 | 90.0° | 119.8° |
C2 | C1 | H1 | 90.0° | 120.1° |
C1 | C2 | C3 | 90.0° | 121.4° |
C1 | C2 | H2 | 90.0° | 119.3° |
C13 | C1 | H1 | 90.0° | 120.1° |
C1 | C13 | C9 | 90.0° | 121.2° |
C1 | C13 | C11 | 90.0° | 119.2° |
C3 | C2 | H2 | 90.0° | 119.3° |
C2 | C3 | C4 | 90.0° | 121.5° |
C2 | C3 | N15 | 90.0° | 119.2° |
C4 | C3 | N15 | 90.0° | 119.3° |
C3 | C4 | C11 | 90.0° | 119.5° |
C3 | C4 | H4 | 90.0° | 120.2° |
C3 | N15 | CX7 | 90.0° | 120.0° |
C3 | N15 | CX8 | 90.0° | 120.0° |
C11 | C4 | H4 | 90.0° | 120.3° |
C4 | C11 | N10 | 90.0° | 120.7° |
C4 | C11 | C13 | 90.0° | 118.5° |
C6 | C5 | C14 | 90.0° | 119.5° |
C6 | C5 | H5 | 90.0° | 120.3° |
C5 | C6 | C7 | 90.0° | 121.5° |
C5 | C6 | N16 | 90.0° | 119.3° |
C14 | C5 | H5 | 90.0° | 120.3° |
C5 | C14 | N10 | 90.0° | 120.7° |
C5 | C14 | C12 | 90.0° | 118.5° |
C7 | C6 | N16 | 90.0° | 119.2° |
C6 | C7 | C8 | 90.0° | 121.5° |
C6 | C7 | H7 | 90.0° | 119.3° |
C6 | N16 | CXH | 90.0° | 120.0° |
C6 | N16 | CXI | 90.0° | 120.0° |
C8 | C7 | H7 | 90.0° | 119.3° |
C7 | C8 | C12 | 90.0° | 119.7° |
C7 | C8 | H8 | 90.0° | 120.1° |
C12 | C8 | H8 | 90.0° | 120.2° |
C8 | C12 | C9 | 90.0° | 121.2° |
C8 | C12 | C14 | 90.0° | 119.3° |
C12 | C9 | C13 | 90.0° | 117.9° |
C12 | C9 | H9 | 90.0° | 121.0° |
C9 | C12 | C14 | 90.0° | 119.6° |
C13 | C9 | H9 | 90.0° | 121.0° |
C9 | C13 | C11 | 90.0° | 119.6° |
C11 | N10 | C14 | 90.0° | 121.4° |
C11 | N10 | H10 | 90.0° | 119.3° |
N10 | C11 | C13 | 90.0° | 120.7° |
C14 | N10 | H10 | 90.0° | 119.3° |
N10 | C14 | C12 | 90.0° | 120.7° |
CX7 | N15 | CX8 | 90.0° | 120.0° |
N15 | CX7 | H151 | 90.0° | 109.5° |
N15 | CX7 | H152 | 90.0° | 109.5° |
N15 | CX7 | H153 | 90.0° | 109.5° |
N15 | CX8 | H154 | 90.0° | 109.4° |
N15 | CX8 | H155 | 90.0° | 109.5° |
N15 | CX8 | H156 | 90.0° | 109.5° |
H151 | CX7 | H152 | 90.0° | 109.4° |
H151 | CX7 | H153 | 90.0° | 109.5° |
H152 | CX7 | H153 | 90.0° | 109.5° |
H154 | CX8 | H155 | 90.0° | 109.5° |
H154 | CX8 | H156 | 90.0° | 109.5° |
H155 | CX8 | H156 | 90.0° | 109.4° |
CXH | N16 | CXI | 90.0° | 120.0° |
N16 | CXH | H161 | 90.0° | 109.5° |
N16 | CXH | H162 | 90.0° | 109.4° |
N16 | CXH | H163 | 90.0° | 109.5° |
N16 | CXI | H164 | 90.0° | 109.4° |
N16 | CXI | H165 | 90.0° | 109.5° |
N16 | CXI | H166 | 90.0° | 109.5° |
H161 | CXH | H162 | 90.0° | 109.5° |
H161 | CXH | H163 | 90.0° | 109.5° |
H162 | CXH | H163 | 90.0° | 109.5° |
H164 | CXI | H165 | 90.0° | 109.5° |
H164 | CXI | H166 | 90.0° | 109.5° |
H165 | CXI | H166 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C13 | H1 | 90.0° | 180.0° |
C1 | C2 | C3 | H2 | 90.0° | 180.0° |
C1 | C2 | C3 | C4 | 90.0° | 0.3° |
C1 | C2 | C3 | N15 | 90.0° | 180.0° |
C2 | C1 | C13 | C9 | 90.0° | 180.0° |
C2 | C1 | C13 | C11 | 90.0° | 0.1° |
C13 | C1 | C2 | C3 | 90.0° | 0.0° |
C13 | C1 | C2 | H2 | 90.0° | 179.9° |
C1 | C13 | C11 | C4 | 90.0° | 0.3° |
C1 | C13 | C9 | C12 | 90.0° | 180.0° |
C1 | C13 | C9 | C11 | 90.0° | 179.9° |
C1 | C13 | C9 | H9 | 90.0° | 0.1° |
C1 | C13 | C11 | N10 | 90.0° | 180.0° |
H1 | C1 | C2 | C3 | 90.0° | 180.0° |
H1 | C1 | C2 | H2 | 90.0° | 0.0° |
H1 | C1 | C13 | C9 | 90.0° | 0.1° |
H1 | C1 | C13 | C11 | 90.0° | 180.0° |
C2 | C3 | C4 | N15 | 90.0° | 179.7° |
C2 | C3 | C4 | C11 | 90.0° | 0.6° |
C2 | C3 | C4 | H4 | 90.0° | 179.7° |
C2 | C3 | N15 | CX7 | 90.0° | 0.0° |
C2 | C3 | N15 | CX8 | 90.0° | 180.0° |
H2 | C2 | C3 | C4 | 90.0° | 179.7° |
H2 | C2 | C3 | N15 | 90.0° | 0.0° |
C3 | C4 | C11 | H4 | 90.0° | 179.7° |
C3 | C4 | C11 | N10 | 90.0° | 179.7° |
C3 | C4 | C11 | C13 | 90.0° | 0.6° |
C4 | C3 | N15 | CX7 | 90.0° | 179.7° |
C4 | C3 | N15 | CX8 | 90.0° | 0.3° |
N15 | C3 | C4 | C11 | 90.0° | 179.7° |
N15 | C3 | C4 | H4 | 90.0° | 0.0° |
C3 | N15 | CX7 | CX8 | 90.0° | 180.0° |
C3 | N15 | CX7 | H151 | 90.0° | 180.0° |
C3 | N15 | CX7 | H152 | 90.0° | 60.0° |
C3 | N15 | CX7 | H153 | 90.0° | 60.0° |
C3 | N15 | CX8 | H154 | 90.0° | 180.0° |
C3 | N15 | CX8 | H155 | 90.0° | 59.9° |
C3 | N15 | CX8 | H156 | 90.0° | 60.0° |
C4 | C11 | C13 | C9 | 90.0° | 179.8° |
C4 | C11 | N10 | C13 | 90.0° | 179.7° |
C4 | C11 | N10 | C14 | 90.0° | 179.7° |
C4 | C11 | N10 | H10 | 90.0° | 0.3° |
H4 | C4 | C11 | N10 | 90.0° | 0.0° |
H4 | C4 | C11 | C13 | 90.0° | 179.7° |
C6 | C5 | C14 | H5 | 90.0° | 179.9° |
C5 | C6 | C7 | N16 | 90.0° | 180.0° |
C5 | C6 | C7 | C8 | 90.0° | 0.0° |
C5 | C6 | C7 | H7 | 90.0° | 179.9° |
C6 | C5 | C14 | N10 | 90.0° | 180.0° |
C6 | C5 | C14 | C12 | 90.0° | 0.0° |
C5 | C6 | N16 | CXH | 90.0° | 174.2° |
C5 | C6 | N16 | CXI | 90.0° | 5.9° |
C14 | C5 | C6 | C7 | 90.0° | 0.0° |
C14 | C5 | C6 | N16 | 90.0° | 180.0° |
C5 | C14 | C12 | C8 | 90.0° | 0.0° |
C5 | C14 | C12 | C9 | 90.0° | 179.9° |
C5 | C14 | N10 | C11 | 90.0° | 180.0° |
C5 | C14 | N10 | C12 | 90.0° | 180.0° |
C5 | C14 | N10 | H10 | 90.0° | 0.0° |
H5 | C5 | C6 | C7 | 90.0° | 179.9° |
H5 | C5 | C6 | N16 | 90.0° | 0.1° |
H5 | C5 | C14 | N10 | 90.0° | 0.0° |
H5 | C5 | C14 | C12 | 90.0° | 180.0° |
C6 | C7 | C8 | H7 | 90.0° | 179.9° |
C6 | C7 | C8 | C12 | 90.0° | 0.0° |
C6 | C7 | C8 | H8 | 90.0° | 179.9° |
C7 | C6 | N16 | CXH | 90.0° | 5.8° |
C7 | C6 | N16 | CXI | 90.0° | 174.1° |
N16 | C6 | C7 | C8 | 90.0° | 180.0° |
N16 | C6 | C7 | H7 | 90.0° | 0.1° |
C6 | N16 | CXH | CXI | 90.0° | 180.0° |
C6 | N16 | CXH | H161 | 90.0° | 5.1° |
C6 | N16 | CXH | H162 | 90.0° | 125.1° |
C6 | N16 | CXH | H163 | 90.0° | 115.0° |
C6 | N16 | CXI | H164 | 90.0° | 90.0° |
C6 | N16 | CXI | H165 | 90.0° | 150.0° |
C6 | N16 | CXI | H166 | 90.0° | 30.0° |
C7 | C8 | C12 | H8 | 90.0° | 180.0° |
C7 | C8 | C12 | C9 | 90.0° | 180.0° |
C7 | C8 | C12 | C14 | 90.0° | 0.1° |
H7 | C7 | C8 | C12 | 90.0° | 180.0° |
H7 | C7 | C8 | H8 | 90.0° | 0.0° |
C8 | C12 | C9 | C14 | 90.0° | 179.9° |
C8 | C12 | C9 | C13 | 90.0° | 180.0° |
C8 | C12 | C9 | H9 | 90.0° | 0.1° |
C8 | C12 | C14 | N10 | 90.0° | 179.9° |
H8 | C8 | C12 | C9 | 90.0° | 0.0° |
H8 | C8 | C12 | C14 | 90.0° | 179.9° |
C12 | C9 | C13 | H9 | 90.0° | 179.9° |
C9 | C12 | C14 | N10 | 90.0° | 0.0° |
C12 | C9 | C13 | C11 | 90.0° | 0.1° |
C9 | C13 | C11 | N10 | 90.0° | 0.1° |
C13 | C9 | C12 | C14 | 90.0° | 0.1° |
H9 | C9 | C13 | C11 | 90.0° | 180.0° |
H9 | C9 | C12 | C14 | 90.0° | 180.0° |
C11 | N10 | C14 | H10 | 90.0° | 180.0° |
C11 | N10 | C14 | C12 | 90.0° | 0.0° |
C14 | N10 | C11 | C13 | 90.0° | 0.0° |
H10 | N10 | C11 | C13 | 90.0° | 180.0° |
H10 | N10 | C14 | C12 | 90.0° | 180.0° |
N15 | CX7 | H151 | H152 | 90.0° | 120.0° |
N15 | CX7 | H151 | H153 | 90.0° | 120.1° |
N15 | CX7 | H152 | H153 | 90.0° | 120.1° |
CX7 | N15 | CX8 | H154 | 90.0° | 0.1° |
CX7 | N15 | CX8 | H155 | 90.0° | 120.0° |
CX7 | N15 | CX8 | H156 | 90.0° | 120.0° |
CX8 | N15 | CX7 | H151 | 90.0° | 0.1° |
CX8 | N15 | CX7 | H152 | 90.0° | 120.0° |
CX8 | N15 | CX7 | H153 | 90.0° | 120.0° |
N15 | CX8 | H154 | H155 | 90.0° | 120.1° |
N15 | CX8 | H154 | H156 | 90.0° | 120.0° |
N15 | CX8 | H155 | H156 | 90.0° | 120.0° |
H151 | CX7 | H152 | H153 | 90.0° | 119.9° |
H154 | CX8 | H155 | H156 | 90.0° | 120.0° |
N16 | CXH | H161 | H162 | 90.0° | 120.0° |
N16 | CXH | H161 | H163 | 90.0° | 120.0° |
N16 | CXH | H162 | H163 | 90.0° | 120.0° |
CXH | N16 | CXI | H164 | 90.0° | 90.0° |
CXH | N16 | CXI | H165 | 90.0° | 30.0° |
CXH | N16 | CXI | H166 | 90.0° | 150.0° |
CXI | N16 | CXH | H161 | 90.0° | 174.9° |
CXI | N16 | CXH | H162 | 90.0° | 54.9° |
CXI | N16 | CXH | H163 | 90.0° | 65.0° |
N16 | CXI | H164 | H165 | 90.0° | 120.0° |
N16 | CXI | H164 | H166 | 90.0° | 120.0° |
N16 | CXI | H165 | H166 | 90.0° | 120.0° |
H161 | CXH | H162 | H163 | 90.0° | 120.0° |
H164 | CXI | H165 | H166 | 90.0° | 120.0° |