575
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
C3 | N2 | sing | 1.40Å | 1.41Å | |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.51Å | 1.50Å | |
C7 | N1 | sing | 1.47Å | 1.51Å | |
N1 | C8 | sing | 1.48Å | 1.52Å | |
N1 | C11 | sing | 1.48Å | 1.52Å | |
C8 | C9 | sing | 1.54Å | 1.52Å | |
C9 | C10 | sing | 1.55Å | 1.51Å | |
C10 | C11 | sing | 1.55Å | 1.51Å | |
N2 | C12 | sing | 1.36Å | 1.37Å | |
C12 | C13 | doub | 1.38Å | 1.35Å | |
C13 | C14 | sing | 1.48Å | 1.48Å | |
C13 | C21 | sing | 1.47Å | 1.50Å | |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | BR1 | sing | 1.89Å | 1.90Å | |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.47Å | 1.48Å | |
C20 | O1 | doub | 1.22Å | 1.23Å | |
C20 | N3 | sing | 1.34Å | 1.39Å | |
N3 | C21 | sing | 1.34Å | 1.39Å | |
C21 | O2 | doub | 1.22Å | 1.23Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H9A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
N2 | HN2 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
N3 | HN3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.2° | 120.1° |
C1 | C2 | C3 | 121.3° | 119.9° |
C2 | C1 | H1 | 119.9° | 120.0° |
C1 | C2 | H2 | 119.3° | 120.1° |
C1 | C6 | C5 | 119.0° | 120.1° |
C1 | C6 | C7 | 120.2° | 119.9° |
C6 | C1 | H1 | 119.9° | 119.9° |
C2 | C3 | C4 | 117.9° | 119.8° |
C2 | C3 | N2 | 118.5° | 120.0° |
C3 | C2 | H2 | 119.4° | 120.0° |
C4 | C3 | N2 | 123.7° | 120.1° |
C3 | C4 | C5 | 120.9° | 119.9° |
C3 | C4 | H4 | 119.6° | 120.0° |
C3 | N2 | C12 | 128.6° | 120.0° |
C3 | N2 | HN2 | 115.7° | 120.1° |
C4 | C5 | C6 | 120.6° | 120.1° |
C5 | C4 | H4 | 119.5° | 120.1° |
C4 | C5 | H5 | 119.7° | 120.0° |
C5 | C6 | C7 | 120.8° | 119.9° |
C6 | C5 | H5 | 119.7° | 119.9° |
C6 | C7 | N1 | 112.8° | 109.4° |
C6 | C7 | H7 | 108.4° | 109.5° |
C6 | C7 | H7A | 107.6° | 109.5° |
C7 | N1 | C8 | 114.2° | 110.9° |
C7 | N1 | C11 | 114.4° | 111.0° |
N1 | C7 | H7 | 108.4° | 109.5° |
N1 | C7 | H7A | 107.6° | 109.5° |
C8 | N1 | C11 | 107.2° | 105.8° |
N1 | C8 | C9 | 104.8° | 107.0° |
N1 | C8 | H8 | 111.1° | 109.9° |
N1 | C8 | H8A | 112.0° | 110.0° |
N1 | C11 | C10 | 102.8° | 103.2° |
N1 | C11 | H11 | 111.8° | 110.6° |
N1 | C11 | H11A | 113.1° | 110.7° |
C8 | C9 | C10 | 104.2° | 105.2° |
C9 | C8 | H8 | 111.0° | 109.9° |
C9 | C8 | H8A | 112.1° | 109.9° |
C8 | C9 | H9 | 111.3° | 110.3° |
C8 | C9 | H9A | 112.4° | 110.3° |
C9 | C10 | C11 | 102.3° | 102.9° |
C10 | C9 | H9 | 111.3° | 110.3° |
C10 | C9 | H9A | 112.4° | 110.3° |
C9 | C10 | H10 | 112.0° | 110.7° |
C9 | C10 | H10A | 113.5° | 110.8° |
C11 | C10 | H10 | 111.9° | 110.7° |
C11 | C10 | H10A | 113.4° | 110.7° |
C10 | C11 | H11 | 111.7° | 110.6° |
C10 | C11 | H11A | 113.2° | 110.7° |
N2 | C12 | C13 | 131.4° | 120.0° |
C12 | N2 | HN2 | 115.7° | 120.0° |
N2 | C12 | H12 | 114.3° | 120.0° |
C12 | C13 | C14 | 120.5° | 121.0° |
C12 | C13 | C21 | 118.7° | 121.0° |
C13 | C12 | H12 | 114.3° | 120.0° |
C14 | C13 | C21 | 118.9° | 118.0° |
C13 | C14 | C15 | 122.0° | 121.8° |
C13 | C14 | C19 | 120.2° | 118.2° |
C13 | C21 | N3 | 115.1° | 120.7° |
C13 | C21 | O2 | 123.2° | 119.7° |
C15 | C14 | C19 | 117.8° | 120.0° |
C14 | C15 | C16 | 121.0° | 119.6° |
C14 | C15 | H15 | 119.5° | 120.2° |
C14 | C19 | C18 | 121.1° | 119.5° |
C14 | C19 | C20 | 120.9° | 119.1° |
C15 | C16 | C17 | 120.6° | 120.5° |
C15 | C16 | BR1 | 119.3° | 119.8° |
C16 | C15 | H15 | 119.5° | 120.2° |
C17 | C16 | BR1 | 120.1° | 119.7° |
C16 | C17 | C18 | 119.4° | 120.7° |
C16 | C17 | H17 | 120.3° | 119.7° |
C17 | C18 | C19 | 120.1° | 119.7° |
C18 | C17 | H17 | 120.3° | 119.6° |
C17 | C18 | H18 | 119.9° | 120.2° |
C18 | C19 | C20 | 118.0° | 121.4° |
C19 | C18 | H18 | 120.0° | 120.1° |
C19 | C20 | O1 | 120.8° | 119.5° |
C19 | C20 | N3 | 116.0° | 121.1° |
O1 | C20 | N3 | 123.2° | 119.4° |
C20 | N3 | C21 | 128.8° | 122.9° |
C20 | N3 | HN3 | 115.6° | 118.5° |
N3 | C21 | O2 | 121.6° | 119.7° |
C21 | N3 | HN3 | 115.6° | 118.6° |
H7 | C7 | H7A | 112.1° | 109.5° |
H8 | C8 | H8A | 106.0° | 110.1° |
H9 | C9 | H9A | 105.5° | 110.3° |
H10 | C10 | H10A | 104.1° | 110.8° |
H11 | C11 | H11A | 104.5° | 110.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.1° |
C1 | C2 | C3 | N2 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.0° | 0.0° |
C2 | C1 | C6 | C7 | 179.8° | 180.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.0° |
C1 | C6 | C5 | C4 | 0.0° | 0.1° |
C1 | C6 | C5 | C7 | 179.8° | 180.0° |
C1 | C6 | C7 | N1 | 64.8° | 90.0° |
C6 | C1 | C2 | H2 | 179.9° | 180.0° |
C1 | C6 | C5 | H5 | 180.0° | 180.0° |
C1 | C6 | C7 | H7 | 175.2° | 150.0° |
C1 | C6 | C7 | H7A | 53.8° | 30.0° |
C2 | C3 | C4 | N2 | 179.9° | 179.9° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C2 | C3 | N2 | C12 | 172.7° | 180.0° |
C3 | C2 | C1 | H1 | 179.9° | 179.8° |
C2 | C3 | C4 | H4 | 180.0° | 180.0° |
C2 | C3 | N2 | HN2 | 7.3° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.1° |
C4 | C3 | N2 | C12 | 7.2° | 0.0° |
C4 | C3 | C2 | H2 | 179.9° | 180.0° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C4 | C3 | N2 | HN2 | 172.8° | 179.9° |
N2 | C3 | C4 | C5 | 179.9° | 179.9° |
C3 | N2 | C12 | HN2 | 180.0° | 180.0° |
C3 | N2 | C12 | C13 | 169.0° | 174.9° |
N2 | C3 | C2 | H2 | 0.1° | 0.1° |
N2 | C3 | C4 | H4 | 0.1° | 0.0° |
C3 | N2 | C12 | H12 | 11.0° | 5.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 179.8° | 180.0° |
C5 | C6 | C7 | N1 | 115.0° | 89.9° |
C5 | C6 | C1 | H1 | 180.0° | 179.8° |
C6 | C5 | C4 | H4 | 180.0° | 180.0° |
C5 | C6 | C7 | H7 | 5.0° | 30.0° |
C5 | C6 | C7 | H7A | 126.4° | 150.0° |
C6 | C7 | N1 | H7 | 120.0° | 119.9° |
C6 | C7 | N1 | H7A | 118.6° | 120.0° |
C6 | C7 | N1 | C8 | 163.6° | 170.0° |
C6 | C7 | N1 | C11 | 72.4° | 72.6° |
C7 | C6 | C1 | H1 | 0.2° | 0.2° |
C7 | C6 | C5 | H5 | 0.2° | 0.0° |
C6 | C7 | H7 | H7A | 118.6° | 120.0° |
C7 | N1 | C8 | C11 | 127.9° | 120.5° |
C7 | N1 | C8 | C9 | 128.3° | 145.8° |
C7 | N1 | C11 | C10 | 153.6° | 159.7° |
N1 | C7 | H7 | H7A | 118.6° | 120.1° |
C7 | N1 | C8 | H8 | 8.3° | 26.6° |
C7 | N1 | C8 | H8A | 109.9° | 94.8° |
C7 | N1 | C11 | H11 | 86.4° | 81.9° |
C7 | N1 | C11 | H11A | 31.2° | 41.2° |
N1 | C8 | C9 | H8 | 120.0° | 119.3° |
N1 | C8 | C9 | H8A | 121.7° | 119.4° |
N1 | C8 | C9 | C10 | 25.3° | 1.2° |
C8 | N1 | C11 | C10 | 25.9° | 39.3° |
C8 | N1 | C7 | H7 | 76.4° | 70.1° |
C8 | N1 | C7 | H7A | 45.0° | 50.0° |
N1 | C8 | H8 | H8A | 121.8° | 121.3° |
N1 | C8 | C9 | H9 | 94.7° | 120.2° |
N1 | C8 | C9 | H9A | 147.2° | 117.7° |
C8 | N1 | C11 | H11 | 145.9° | 157.6° |
C8 | N1 | C11 | H11A | 96.6° | 79.2° |
C11 | N1 | C8 | C9 | 0.4° | 25.3° |
N1 | C11 | C10 | C9 | 41.2° | 37.5° |
N1 | C11 | C10 | H11 | 120.0° | 118.4° |
N1 | C11 | C10 | H11A | 122.4° | 118.5° |
C11 | N1 | C7 | H7 | 47.6° | 47.3° |
C11 | N1 | C7 | H7A | 169.1° | 167.4° |
C11 | N1 | C8 | H8 | 119.6° | 94.0° |
C11 | N1 | C8 | H8A | 122.2° | 144.7° |
N1 | C11 | C10 | H10 | 161.2° | 155.8° |
N1 | C11 | C10 | H10A | 81.4° | 80.9° |
N1 | C11 | H11 | H11A | 122.7° | 123.1° |
C8 | C9 | C10 | H9 | 120.0° | 119.0° |
C8 | C9 | C10 | H9A | 122.0° | 118.9° |
C8 | C9 | C10 | C11 | 41.5° | 22.0° |
C9 | C8 | H8 | H8A | 121.9° | 121.2° |
C8 | C9 | H9 | H9A | 122.2° | 122.1° |
C8 | C9 | C10 | H10 | 161.5° | 140.3° |
C8 | C9 | C10 | H10A | 81.0° | 96.3° |
C9 | C10 | C11 | H10 | 120.0° | 118.3° |
C9 | C10 | C11 | H10A | 122.6° | 118.4° |
C10 | C9 | C8 | H8 | 145.3° | 118.2° |
C10 | C9 | C8 | H8A | 96.4° | 120.5° |
C10 | C9 | H9 | H9A | 122.1° | 122.1° |
C9 | C10 | H10 | H10A | 122.9° | 123.3° |
C9 | C10 | C11 | H11 | 161.2° | 155.8° |
C9 | C10 | C11 | H11A | 81.2° | 81.0° |
C11 | C10 | C9 | H9 | 78.5° | 97.0° |
C11 | C10 | C9 | H9A | 163.5° | 140.9° |
C11 | C10 | H10 | H10A | 122.9° | 123.3° |
C10 | C11 | H11 | H11A | 122.7° | 123.1° |
N2 | C12 | C13 | H12 | 180.0° | 180.0° |
N2 | C12 | C13 | C14 | 179.0° | 173.4° |
N2 | C12 | C13 | C21 | 16.5° | 6.3° |
C12 | C13 | C14 | C21 | 164.4° | 179.7° |
C12 | C13 | C14 | C15 | 15.7° | 0.0° |
C12 | C13 | C14 | C19 | 164.3° | 180.0° |
C12 | C13 | C21 | N3 | 164.6° | 179.7° |
C12 | C13 | C21 | O2 | 15.6° | 0.0° |
C13 | C12 | N2 | HN2 | 11.0° | 5.1° |
C13 | C14 | C15 | C19 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 180.0° | 180.0° |
C13 | C14 | C19 | C18 | 180.0° | 180.0° |
C13 | C14 | C19 | C20 | 0.1° | 0.0° |
C14 | C13 | C21 | N3 | 0.1° | 0.6° |
C14 | C13 | C21 | O2 | 179.7° | 179.8° |
C14 | C13 | C12 | H12 | 1.0° | 6.6° |
C13 | C14 | C15 | H15 | 0.0° | 0.0° |
C21 | C13 | C14 | C15 | 179.8° | 179.7° |
C21 | C13 | C14 | C19 | 0.2° | 0.3° |
C13 | C21 | N3 | C20 | 0.0° | 0.6° |
C13 | C21 | N3 | O2 | 179.8° | 179.6° |
C21 | C13 | C12 | H12 | 163.5° | 173.7° |
C13 | C21 | N3 | HN3 | 180.0° | 179.6° |
C14 | C15 | C16 | H15 | 180.0° | 180.0° |
C14 | C15 | C16 | C17 | 0.0° | 0.0° |
C14 | C15 | C16 | BR1 | 180.0° | 180.0° |
C15 | C14 | C19 | C18 | 0.0° | 0.0° |
C15 | C14 | C19 | C20 | 179.9° | 180.0° |
C19 | C14 | C15 | C16 | 0.0° | 0.0° |
C14 | C19 | C18 | C17 | 0.0° | 0.0° |
C14 | C19 | C18 | C20 | 179.9° | 180.0° |
C14 | C19 | C20 | O1 | 179.9° | 179.9° |
C14 | C19 | C20 | N3 | 0.1° | 0.1° |
C19 | C14 | C15 | H15 | 180.0° | 180.0° |
C14 | C19 | C18 | H18 | 180.0° | 180.0° |
C15 | C16 | C17 | BR1 | 180.0° | 180.0° |
C15 | C16 | C17 | C18 | 0.0° | 0.0° |
C15 | C16 | C17 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | H17 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.0° | 0.0° |
C17 | C16 | C15 | H15 | 180.0° | 180.0° |
C16 | C17 | C18 | H18 | 180.0° | 180.0° |
BR1 | C16 | C17 | C18 | 180.0° | 180.0° |
BR1 | C16 | C15 | H15 | 0.0° | 0.0° |
BR1 | C16 | C17 | H17 | 0.0° | 0.0° |
C17 | C18 | C19 | H18 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 179.9° | 180.0° |
C18 | C19 | C20 | O1 | 0.0° | 0.1° |
C18 | C19 | C20 | N3 | 179.9° | 179.9° |
C19 | C18 | C17 | H17 | 180.0° | 180.0° |
C19 | C20 | O1 | N3 | 179.9° | 179.9° |
C19 | C20 | N3 | C21 | 0.1° | 0.3° |
C20 | C19 | C18 | H18 | 0.0° | 0.0° |
C19 | C20 | N3 | HN3 | 179.9° | 180.0° |
O1 | C20 | N3 | C21 | 179.9° | 179.6° |
O1 | C20 | N3 | HN3 | 0.1° | 0.2° |
C20 | N3 | C21 | HN3 | 180.0° | 179.8° |
C20 | N3 | C21 | O2 | 179.8° | 179.8° |
O2 | C21 | N3 | HN3 | 0.2° | 0.0° |
H1 | C1 | C2 | H2 | 0.1° | 0.2° |
H4 | C4 | C5 | H5 | 0.0° | 0.0° |
H8 | C8 | C9 | H9 | 25.3° | 0.8° |
H8 | C8 | C9 | H9A | 92.8° | 122.9° |
H8A | C8 | C9 | H9 | 143.6° | 120.5° |
H8A | C8 | C9 | H9A | 25.5° | 1.6° |
H9 | C9 | C10 | H10 | 41.5° | 21.3° |
H9 | C9 | C10 | H10A | 159.0° | 144.7° |
H9A | C9 | C10 | H10 | 76.5° | 100.9° |
H9A | C9 | C10 | H10A | 41.0° | 22.5° |
H10 | C10 | C11 | H11 | 78.8° | 85.9° |
H10 | C10 | C11 | H11A | 38.8° | 37.3° |
H10A | C10 | C11 | H11 | 38.6° | 37.5° |
H10A | C10 | C11 | H11A | 156.2° | 160.6° |
HN2 | N2 | C12 | H12 | 169.1° | 174.9° |
H17 | C17 | C18 | H18 | 0.1° | 0.0° |