LBO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
C5 | N1 | sing | 1.40Å | 1.41Å | |
C1 | C | sing | 1.51Å | 1.51Å | |
N1 | C6 | sing | 1.35Å | 1.35Å | |
O | C6 | doub | 1.21Å | 1.23Å | |
C16 | C15 | sing | 1.53Å | 1.48Å | |
C16 | C14 | sing | 1.53Å | 1.50Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.50Å | |
C7 | C8 | sing | 1.51Å | 1.51Å | |
C14 | C12 | sing | 1.51Å | 1.51Å | |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C10 | H5 | sing | 1.08Å | 1.08Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C15 | H7 | sing | 1.09Å | 1.10Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C2 | H10 | sing | 1.08Å | 1.08Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.08Å | 1.08Å | |
C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | N | C4 | 117.3° | 121.8° |
N | C3 | C2 | 123.6° | 120.9° |
N | C3 | H9 | 118.2° | 119.6° |
N | C4 | C5 | 123.2° | 120.7° |
N | C4 | H2 | 118.4° | 119.7° |
C3 | C2 | C1 | 119.6° | 119.2° |
C2 | C3 | H9 | 118.2° | 119.5° |
C3 | C2 | H10 | 120.2° | 120.4° |
C4 | C5 | C1 | 119.1° | 119.0° |
C4 | C5 | N1 | 121.0° | 120.5° |
C5 | C4 | H2 | 118.4° | 119.6° |
C2 | C1 | C5 | 117.1° | 118.4° |
C2 | C1 | C | 120.7° | 120.8° |
C1 | C2 | H10 | 120.2° | 120.4° |
C1 | C5 | N1 | 119.8° | 120.5° |
C5 | C1 | C | 122.1° | 120.8° |
C5 | N1 | C6 | 124.6° | 120.0° |
C5 | N1 | H1 | 117.7° | 120.0° |
C1 | C | H11 | 109.5° | 109.5° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C | H13 | 109.5° | 109.5° |
N1 | C6 | O | 123.9° | 120.0° |
N1 | C6 | C7 | 113.7° | 120.0° |
C6 | N1 | H1 | 117.7° | 120.0° |
O | C6 | C7 | 122.3° | 120.0° |
C15 | C16 | C14 | 60.4° | 60.0° |
C16 | C15 | C14 | 60.5° | 60.0° |
C16 | C15 | H7 | 119.9° | 117.5° |
C16 | C15 | H8 | 119.9° | 117.5° |
C15 | C16 | H15 | 119.9° | 117.5° |
C15 | C16 | H16 | 119.9° | 117.5° |
C16 | C14 | C15 | 59.0° | 60.0° |
C16 | C14 | C12 | 120.8° | 117.5° |
C16 | C14 | H14 | 115.0° | 117.5° |
C14 | C16 | H15 | 119.9° | 117.5° |
C14 | C16 | H16 | 119.9° | 117.5° |
C6 | C7 | C8 | 110.2° | 109.5° |
C6 | C7 | H3 | 109.3° | 109.5° |
C6 | C7 | H4 | 109.3° | 109.5° |
C15 | C14 | C12 | 120.8° | 117.5° |
C14 | C15 | H7 | 119.9° | 117.5° |
C14 | C15 | H8 | 119.9° | 117.5° |
C15 | C14 | H14 | 115.1° | 117.5° |
C7 | C8 | C13 | 119.9° | 120.0° |
C7 | C8 | C9 | 121.2° | 120.0° |
C8 | C7 | H3 | 109.3° | 109.5° |
C8 | C7 | H4 | 109.3° | 109.5° |
C14 | C12 | C13 | 119.4° | 120.0° |
C14 | C12 | C11 | 121.7° | 120.0° |
C12 | C14 | H14 | 114.9° | 115.6° |
C12 | C13 | C8 | 121.4° | 120.0° |
C13 | C12 | C11 | 118.9° | 120.0° |
C12 | C13 | H6 | 119.3° | 120.0° |
C13 | C8 | C9 | 118.7° | 120.0° |
C8 | C13 | H6 | 119.3° | 120.0° |
C12 | C11 | C10 | 120.5° | 120.0° |
C12 | C11 | H17 | 119.8° | 120.0° |
C8 | C9 | C10 | 120.6° | 120.0° |
C8 | C9 | H18 | 119.7° | 119.9° |
C11 | C10 | C9 | 119.9° | 120.0° |
C11 | C10 | H5 | 120.0° | 120.0° |
C10 | C11 | H17 | 119.8° | 120.0° |
C9 | C10 | H5 | 120.0° | 120.0° |
C10 | C9 | H18 | 119.7° | 120.0° |
H3 | C7 | H4 | 109.5° | 109.4° |
H7 | C15 | H8 | 109.4° | 115.5° |
H11 | C | H12 | 109.5° | 109.4° |
H11 | C | H13 | 109.5° | 109.5° |
H12 | C | H13 | 109.5° | 109.4° |
H15 | C16 | H16 | 109.4° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C3 | C2 | H9 | 180.0° | 179.9° |
C3 | N | C4 | C5 | 1.2° | 0.1° |
N | C3 | C2 | C1 | 1.6° | 0.3° |
C3 | N | C4 | H2 | 178.7° | 179.8° |
N | C3 | C2 | H10 | 178.4° | 179.9° |
C4 | N | C3 | C2 | 0.1° | 0.1° |
N | C4 | C5 | H2 | 180.0° | 179.7° |
N | C4 | C5 | C1 | 0.8° | 0.3° |
N | C4 | C5 | N1 | 176.6° | 179.7° |
C4 | N | C3 | H9 | 179.9° | 180.0° |
C3 | C2 | C1 | H10 | 180.0° | 179.8° |
C3 | C2 | C1 | C5 | 1.9° | 0.5° |
C3 | C2 | C1 | C | 174.7° | 180.0° |
C4 | C5 | C1 | C2 | 0.9° | 0.5° |
C4 | C5 | C1 | N1 | 177.4° | 180.0° |
C4 | C5 | C1 | C | 175.8° | 180.0° |
C4 | C5 | N1 | C6 | 74.8° | 24.8° |
C4 | C5 | N1 | H1 | 105.3° | 154.9° |
C2 | C1 | C5 | C | 176.6° | 179.5° |
C2 | C1 | C5 | N1 | 178.3° | 179.5° |
C1 | C2 | C3 | H9 | 178.4° | 179.8° |
C2 | C1 | C | H11 | 91.7° | 89.4° |
C2 | C1 | C | H12 | 148.3° | 30.5° |
C2 | C1 | C | H13 | 28.3° | 150.5° |
C1 | C5 | N1 | C6 | 102.6° | 155.2° |
C1 | C5 | N1 | H1 | 77.4° | 25.1° |
C1 | C5 | C4 | H2 | 179.2° | 180.0° |
C5 | C1 | C2 | H10 | 178.1° | 179.7° |
C5 | C1 | C | H11 | 91.8° | 90.0° |
C5 | C1 | C | H12 | 28.2° | 150.0° |
C5 | C1 | C | H13 | 148.2° | 30.0° |
N1 | C5 | C1 | C | 1.6° | 0.0° |
C5 | N1 | C6 | H1 | 180.0° | 179.7° |
C5 | N1 | C6 | O | 2.9° | 5.7° |
C5 | N1 | C6 | C7 | 174.5° | 174.4° |
N1 | C5 | C4 | H2 | 3.4° | 0.0° |
C | C1 | C2 | H10 | 5.3° | 0.2° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H13 | 120.0° | 120.1° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
N1 | C6 | O | C7 | 177.2° | 180.0° |
N1 | C6 | C7 | C8 | 173.6° | 180.0° |
N1 | C6 | C7 | H3 | 53.6° | 60.0° |
N1 | C6 | C7 | H4 | 66.2° | 59.9° |
O | C6 | C7 | C8 | 3.8° | 0.0° |
O | C6 | N1 | H1 | 177.1° | 174.6° |
O | C6 | C7 | H3 | 123.9° | 120.0° |
O | C6 | C7 | H4 | 116.3° | 120.0° |
C15 | C16 | C14 | H15 | 109.6° | 107.5° |
C15 | C16 | C14 | H16 | 109.6° | 107.5° |
C16 | C15 | C14 | H7 | 109.6° | 107.5° |
C16 | C15 | C14 | H8 | 109.6° | 107.5° |
C15 | C16 | C14 | C12 | 109.7° | 107.5° |
C16 | C15 | H7 | H8 | 144.5° | 145.7° |
C15 | C16 | C14 | H14 | 105.4° | 107.5° |
C15 | C16 | H15 | H16 | 144.5° | 145.7° |
C16 | C14 | C12 | H14 | 145.0° | 145.7° |
C16 | C14 | C12 | C13 | 20.4° | 171.4° |
C16 | C14 | C12 | C11 | 160.8° | 8.6° |
C14 | C16 | H15 | H16 | 144.5° | 145.7° |
C6 | C7 | C8 | H3 | 120.1° | 120.0° |
C6 | C7 | C8 | H4 | 120.1° | 120.0° |
C6 | C7 | C8 | C13 | 83.4° | 89.7° |
C6 | C7 | C8 | C9 | 90.2° | 90.0° |
C7 | C6 | N1 | H1 | 5.5° | 5.4° |
C6 | C7 | H3 | H4 | 119.7° | 120.0° |
C15 | C14 | C12 | H14 | 145.0° | 145.7° |
C15 | C14 | C12 | C13 | 49.6° | 120.0° |
C15 | C14 | C12 | C11 | 129.2° | 60.0° |
C14 | C15 | H7 | H8 | 144.4° | 145.7° |
C7 | C8 | C13 | C12 | 171.8° | 180.0° |
C7 | C8 | C13 | C9 | 173.8° | 179.7° |
C7 | C8 | C9 | C10 | 171.3° | 179.7° |
C8 | C7 | H3 | H4 | 119.7° | 120.0° |
C7 | C8 | C13 | H6 | 8.2° | 0.1° |
C7 | C8 | C9 | H18 | 8.7° | 0.1° |
C14 | C12 | C13 | C11 | 178.9° | 180.0° |
C14 | C12 | C13 | C8 | 178.9° | 180.0° |
C14 | C12 | C11 | C10 | 177.4° | 180.0° |
C14 | C12 | C13 | H6 | 1.1° | 0.0° |
C12 | C14 | C15 | H7 | 0.1° | 145.0° |
C12 | C14 | C15 | H8 | 140.6° | 0.0° |
C12 | C14 | C16 | H15 | 140.7° | 145.0° |
C12 | C14 | C16 | H16 | 0.1° | 0.0° |
C14 | C12 | C11 | H17 | 2.6° | 0.0° |
C12 | C13 | C8 | H6 | 180.0° | 179.9° |
C12 | C13 | C8 | C9 | 2.0° | 0.3° |
C13 | C12 | C11 | C10 | 1.5° | 0.0° |
C13 | C12 | C14 | H14 | 165.3° | 25.6° |
C13 | C12 | C11 | H17 | 178.6° | 180.0° |
C8 | C13 | C12 | C11 | 0.0° | 0.0° |
C13 | C8 | C9 | C10 | 2.5° | 0.6° |
C13 | C8 | C7 | H3 | 156.5° | 150.3° |
C13 | C8 | C7 | H4 | 36.7° | 30.3° |
C13 | C8 | C9 | H18 | 177.6° | 179.8° |
C12 | C11 | C10 | H17 | 180.0° | 180.0° |
C12 | C11 | C10 | C9 | 1.0° | 0.3° |
C12 | C11 | C10 | H5 | 179.0° | 180.0° |
C11 | C12 | C13 | H6 | 180.0° | 180.0° |
C11 | C12 | C14 | H14 | 15.9° | 154.3° |
C8 | C9 | C10 | C11 | 1.0° | 0.6° |
C8 | C9 | C10 | H18 | 180.0° | 179.7° |
C9 | C8 | C7 | H3 | 29.9° | 30.0° |
C9 | C8 | C7 | H4 | 149.6° | 150.0° |
C8 | C9 | C10 | H5 | 179.0° | 179.7° |
C9 | C8 | C13 | H6 | 178.0° | 179.8° |
C11 | C10 | C9 | H5 | 180.0° | 179.7° |
C11 | C10 | C9 | H18 | 179.0° | 179.8° |
C9 | C10 | C11 | H17 | 179.0° | 179.7° |
H5 | C10 | C11 | H17 | 1.0° | 0.0° |
H5 | C10 | C9 | H18 | 1.0° | 0.1° |
H7 | C15 | C14 | H14 | 145.1° | 0.0° |
H7 | C15 | C16 | H15 | 140.8° | 0.0° |
H7 | C15 | C16 | H16 | 0.0° | 145.0° |
H8 | C15 | C14 | H14 | 4.3° | 145.0° |
H8 | C15 | C16 | H15 | 0.0° | 145.0° |
H8 | C15 | C16 | H16 | 140.8° | 0.0° |
H9 | C3 | C2 | H10 | 1.6° | 0.0° |
H11 | C | H12 | H13 | 120.0° | 120.0° |
H14 | C14 | C16 | H15 | 4.2° | 0.0° |
H14 | C14 | C16 | H16 | 145.0° | 145.1° |