584
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C7 | sing | 1.53Å | 1.52Å | |
C10 | C8 | sing | 1.53Å | 1.53Å | |
C7 | C11 | sing | 1.53Å | 1.51Å | |
C7 | C6 | sing | 1.53Å | 1.50Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | N4 | sing | 1.47Å | 1.46Å | |
C8 | N4 | sing | 1.47Å | 1.48Å | |
C8 | C9 | sing | 1.51Å | 1.51Å | |
N4 | C2 | sing | 1.38Å | 1.39Å | |
O1 | C9 | doub | 1.21Å | 1.22Å | |
O2 | C17 | sing | 1.36Å | 1.35Å | |
C9 | N5 | sing | 1.35Å | 1.38Å | |
F2 | C18 | sing | 1.35Å | 1.36Å | |
C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
N5 | C3 | sing | 1.40Å | 1.41Å | |
N5 | C13 | sing | 1.47Å | 1.47Å | |
C16 | F1 | sing | 1.35Å | 1.35Å | |
C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | N3 | sing | 1.40Å | 1.41Å | |
C1 | N3 | sing | 1.39Å | 1.37Å | |
C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
C4 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
O2 | H1 | sing | 0.97Å | 0.95Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C11 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C12 | H5 | sing | 1.09Å | 1.10Å | |
C12 | H6 | sing | 1.09Å | 1.10Å | |
C12 | H7 | sing | 1.09Å | 1.10Å | |
C13 | H8 | sing | 1.09Å | 1.10Å | |
C13 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C19 | H12 | sing | 1.08Å | 1.08Å | |
C4 | H13 | sing | 1.08Å | 1.08Å | |
N3 | H14 | sing | 0.97Å | 1.00Å | |
C5 | H15 | sing | 1.09Å | 1.10Å | |
C5 | H16 | sing | 1.09Å | 1.10Å | |
C6 | H17 | sing | 1.09Å | 1.10Å | |
C6 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H19 | sing | 1.09Å | 1.10Å | |
C8 | H20 | sing | 1.09Å | 1.10Å | |
C10 | H21 | sing | 1.09Å | 1.10Å | |
C10 | H22 | sing | 1.09Å | 1.10Å | |
C10 | H23 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C7 | C11 | 110.8° | 109.5° |
C12 | C7 | C6 | 114.1° | 109.4° |
C7 | C12 | H5 | 109.5° | 109.5° |
C7 | C12 | H6 | 109.5° | 109.5° |
C7 | C12 | H7 | 109.5° | 109.5° |
C12 | C7 | H19 | 107.7° | 109.5° |
C10 | C8 | N4 | 112.2° | 109.3° |
C10 | C8 | C9 | 109.4° | 109.4° |
C10 | C8 | H20 | 107.6° | 109.2° |
C8 | C10 | H21 | 109.5° | 109.5° |
C8 | C10 | H22 | 109.5° | 109.4° |
C8 | C10 | H23 | 109.5° | 109.4° |
C11 | C7 | C6 | 108.3° | 109.5° |
C7 | C11 | H2 | 109.5° | 109.5° |
C7 | C11 | H3 | 109.5° | 109.4° |
C7 | C11 | H4 | 109.5° | 109.5° |
C11 | C7 | H19 | 107.8° | 109.5° |
C7 | C6 | C5 | 111.1° | 109.5° |
C7 | C6 | H17 | 109.1° | 109.5° |
C7 | C6 | H18 | 109.1° | 109.5° |
C6 | C7 | H19 | 107.9° | 109.5° |
C6 | C5 | N4 | 112.6° | 109.5° |
C6 | C5 | H15 | 108.7° | 109.4° |
C6 | C5 | H16 | 108.7° | 109.5° |
C5 | C6 | H17 | 109.1° | 109.5° |
C5 | C6 | H18 | 109.1° | 109.5° |
C5 | N4 | C8 | 117.2° | 111.0° |
C5 | N4 | C2 | 120.2° | 111.0° |
N4 | C5 | H15 | 108.7° | 109.5° |
N4 | C5 | H16 | 108.7° | 109.5° |
N4 | C8 | C9 | 111.6° | 110.3° |
C8 | N4 | C2 | 122.6° | 112.1° |
N4 | C8 | H20 | 108.2° | 109.3° |
C8 | C9 | O1 | 119.0° | 120.3° |
C8 | C9 | N5 | 118.7° | 119.4° |
C9 | C8 | H20 | 107.7° | 109.3° |
N4 | C2 | N2 | 118.8° | 120.9° |
N4 | C2 | C3 | 118.9° | 120.3° |
O1 | C9 | N5 | 122.3° | 120.4° |
O2 | C17 | C18 | 119.5° | 120.0° |
O2 | C17 | C16 | 122.9° | 120.0° |
C17 | O2 | H1 | 109.5° | 113.9° |
C9 | N5 | C3 | 122.7° | 118.3° |
C9 | N5 | C13 | 118.0° | 120.8° |
F2 | C18 | C17 | 118.1° | 120.0° |
F2 | C18 | C19 | 119.6° | 120.1° |
C18 | C17 | C16 | 117.2° | 120.0° |
C17 | C18 | C19 | 122.2° | 120.0° |
C17 | C16 | F1 | 117.6° | 120.0° |
C17 | C16 | C15 | 122.9° | 120.0° |
C18 | C19 | C14 | 118.9° | 120.0° |
C18 | C19 | H12 | 120.5° | 120.0° |
N2 | C2 | C3 | 122.0° | 118.8° |
C2 | N2 | C1 | 117.0° | 120.4° |
C2 | C3 | N5 | 118.1° | 119.7° |
C2 | C3 | C4 | 114.5° | 119.0° |
N2 | C1 | N3 | 118.9° | 119.0° |
N2 | C1 | N1 | 126.0° | 122.0° |
C3 | N5 | C13 | 119.2° | 120.9° |
N5 | C3 | C4 | 127.3° | 121.3° |
N5 | C13 | H8 | 109.5° | 109.4° |
N5 | C13 | H9 | 109.5° | 109.5° |
N5 | C13 | H10 | 109.5° | 109.4° |
F1 | C16 | C15 | 119.4° | 120.0° |
C16 | C15 | C14 | 118.8° | 120.0° |
C16 | C15 | H11 | 120.6° | 120.0° |
C19 | C14 | C15 | 119.8° | 119.9° |
C19 | C14 | N3 | 122.9° | 120.0° |
C14 | C19 | H12 | 120.5° | 120.0° |
C3 | C4 | N1 | 124.5° | 118.8° |
C3 | C4 | H13 | 117.7° | 120.6° |
C15 | C14 | N3 | 117.3° | 120.1° |
C14 | C15 | H11 | 120.6° | 119.9° |
C14 | N3 | C1 | 129.0° | 120.0° |
C14 | N3 | H14 | 115.5° | 120.0° |
N3 | C1 | N1 | 115.2° | 119.0° |
C1 | N3 | H14 | 115.5° | 120.0° |
C1 | N1 | C4 | 115.9° | 120.9° |
N1 | C4 | H13 | 117.7° | 120.6° |
H2 | C11 | H3 | 109.5° | 109.5° |
H2 | C11 | H4 | 109.4° | 109.5° |
H3 | C11 | H4 | 109.5° | 109.4° |
H5 | C12 | H6 | 109.5° | 109.5° |
H5 | C12 | H7 | 109.4° | 109.4° |
H6 | C12 | H7 | 109.5° | 109.5° |
H8 | C13 | H9 | 109.5° | 109.6° |
H8 | C13 | H10 | 109.5° | 109.5° |
H9 | C13 | H10 | 109.5° | 109.5° |
H15 | C5 | H16 | 109.5° | 109.5° |
H17 | C6 | H18 | 109.5° | 109.4° |
H21 | C10 | H22 | 109.4° | 109.5° |
H21 | C10 | H23 | 109.5° | 109.5° |
H22 | C10 | H23 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C7 | C11 | C6 | 125.9° | 120.0° |
C12 | C7 | C11 | H19 | 117.6° | 120.0° |
C12 | C7 | C6 | H19 | 119.6° | 120.0° |
C12 | C7 | C6 | C5 | 50.7° | 65.0° |
C12 | C7 | C11 | H2 | 180.0° | 60.0° |
C12 | C7 | C11 | H3 | 60.0° | 179.9° |
C12 | C7 | C11 | H4 | 60.0° | 60.0° |
C7 | C12 | H5 | H6 | 120.0° | 120.0° |
C7 | C12 | H5 | H7 | 120.0° | 120.0° |
C7 | C12 | H6 | H7 | 120.0° | 120.0° |
C12 | C7 | C6 | H17 | 69.6° | 175.0° |
C12 | C7 | C6 | H18 | 170.9° | 55.1° |
C10 | C8 | N4 | C5 | 83.3° | 64.5° |
C10 | C8 | N4 | C9 | 123.1° | 120.3° |
C10 | C8 | N4 | H20 | 118.5° | 119.5° |
C10 | C8 | C9 | H20 | 116.7° | 119.5° |
C10 | C8 | N4 | C2 | 95.9° | 170.8° |
C10 | C8 | C9 | O1 | 80.4° | 24.8° |
C10 | C8 | C9 | N5 | 100.2° | 155.2° |
C8 | C10 | H21 | H22 | 120.0° | 120.0° |
C8 | C10 | H21 | H23 | 120.0° | 120.0° |
C8 | C10 | H22 | H23 | 120.0° | 119.9° |
C11 | C7 | C6 | H19 | 116.5° | 120.0° |
C11 | C7 | C6 | C5 | 174.6° | 175.0° |
C7 | C11 | H2 | H3 | 120.0° | 120.0° |
C7 | C11 | H2 | H4 | 120.0° | 120.0° |
C7 | C11 | H3 | H4 | 120.0° | 119.9° |
C11 | C7 | C12 | H5 | 180.0° | 60.0° |
C11 | C7 | C12 | H6 | 60.0° | 180.0° |
C11 | C7 | C12 | H7 | 60.0° | 60.0° |
C11 | C7 | C6 | H17 | 54.3° | 55.0° |
C11 | C7 | C6 | H18 | 65.2° | 64.9° |
C7 | C6 | C5 | H17 | 120.2° | 120.0° |
C7 | C6 | C5 | H18 | 120.2° | 120.0° |
C7 | C6 | C5 | N4 | 161.6° | 174.5° |
C6 | C7 | C11 | H2 | 54.2° | 180.0° |
C6 | C7 | C11 | H3 | 65.9° | 60.0° |
C6 | C7 | C11 | H4 | 174.1° | 60.0° |
C6 | C7 | C12 | H5 | 57.4° | 60.0° |
C6 | C7 | C12 | H6 | 177.4° | 60.0° |
C6 | C7 | C12 | H7 | 62.6° | 180.0° |
C7 | C6 | C5 | H15 | 41.1° | 65.5° |
C7 | C6 | C5 | H16 | 78.0° | 54.5° |
C7 | C6 | H17 | H18 | 119.2° | 120.0° |
C6 | C5 | N4 | H15 | 120.4° | 120.0° |
C6 | C5 | N4 | H16 | 120.5° | 120.0° |
C6 | C5 | N4 | C8 | 76.1° | 158.4° |
C6 | C5 | N4 | C2 | 104.7° | 76.3° |
C6 | C5 | H15 | H16 | 118.6° | 120.0° |
C5 | C6 | H17 | H18 | 119.3° | 120.0° |
C5 | C6 | C7 | H19 | 68.9° | 55.0° |
C5 | N4 | C8 | C2 | 179.2° | 124.7° |
C5 | N4 | C8 | C9 | 153.6° | 175.3° |
C5 | N4 | C2 | N2 | 13.4° | 19.9° |
C5 | N4 | C2 | C3 | 172.4° | 160.4° |
N4 | C5 | H15 | H16 | 118.6° | 120.0° |
N4 | C5 | C6 | H17 | 78.2° | 54.5° |
N4 | C5 | C6 | H18 | 41.3° | 65.4° |
C5 | N4 | C8 | H20 | 35.2° | 55.1° |
N4 | C8 | C9 | H20 | 118.6° | 120.2° |
N4 | C8 | C9 | O1 | 154.8° | 145.0° |
N4 | C8 | C9 | N5 | 24.5° | 35.0° |
C8 | N4 | C2 | N2 | 165.8° | 144.6° |
C8 | N4 | C2 | C3 | 8.4° | 35.6° |
C8 | N4 | C5 | H15 | 163.5° | 81.6° |
C8 | N4 | C5 | H16 | 44.4° | 38.4° |
N4 | C8 | C10 | H21 | 180.0° | 60.0° |
N4 | C8 | C10 | H22 | 60.0° | 180.0° |
N4 | C8 | C10 | H23 | 60.0° | 60.1° |
C9 | C8 | N4 | C2 | 27.2° | 50.5° |
C8 | C9 | O1 | N5 | 179.3° | 180.0° |
C8 | C9 | N5 | C3 | 4.0° | 1.3° |
C8 | C9 | N5 | C13 | 178.5° | 178.7° |
C9 | C8 | C10 | H21 | 55.6° | 179.2° |
C9 | C8 | C10 | H22 | 64.4° | 59.2° |
C9 | C8 | C10 | H23 | 175.6° | 60.8° |
N4 | C2 | N2 | C3 | 174.0° | 179.7° |
N4 | C2 | N2 | C1 | 170.6° | 179.6° |
N4 | C2 | C3 | N5 | 14.6° | 0.7° |
N4 | C2 | C3 | C4 | 169.8° | 179.3° |
C2 | N4 | C5 | H15 | 15.8° | 43.7° |
C2 | N4 | C5 | H16 | 134.9° | 163.7° |
C2 | N4 | C8 | H20 | 145.6° | 69.7° |
O1 | C9 | N5 | C3 | 175.3° | 178.7° |
O1 | C9 | N5 | C13 | 2.1° | 1.3° |
O1 | C9 | C8 | H20 | 36.2° | 94.8° |
O2 | C17 | C18 | F2 | 7.2° | 0.1° |
O2 | C17 | C18 | C16 | 173.7° | 179.9° |
O2 | C17 | C18 | C19 | 171.1° | 179.7° |
O2 | C17 | C16 | F1 | 14.5° | 0.0° |
O2 | C17 | C16 | C15 | 169.2° | 180.0° |
C9 | N5 | C3 | C2 | 16.8° | 17.4° |
C9 | N5 | C3 | C13 | 177.4° | 180.0° |
C9 | N5 | C3 | C4 | 168.2° | 162.7° |
C9 | N5 | C13 | H8 | 180.0° | 0.0° |
C9 | N5 | C13 | H9 | 60.0° | 120.0° |
C9 | N5 | C13 | H10 | 60.0° | 120.0° |
N5 | C9 | C8 | H20 | 143.2° | 85.3° |
F2 | C18 | C17 | C19 | 178.3° | 179.8° |
F2 | C18 | C17 | C16 | 179.0° | 180.0° |
F2 | C18 | C19 | C14 | 177.4° | 179.7° |
F2 | C18 | C19 | H12 | 2.6° | 0.3° |
C18 | C17 | C16 | F1 | 172.0° | 180.0° |
C18 | C17 | C16 | C15 | 4.3° | 0.0° |
C17 | C18 | C19 | C14 | 0.9° | 0.5° |
C18 | C17 | O2 | H1 | 180.0° | 90.1° |
C17 | C18 | C19 | H12 | 179.1° | 179.9° |
C16 | C17 | C18 | C19 | 2.6° | 0.2° |
C17 | C16 | F1 | C15 | 176.5° | 180.0° |
C17 | C16 | C15 | C14 | 2.5° | 0.0° |
C16 | C17 | O2 | H1 | 6.6° | 90.0° |
C17 | C16 | C15 | H11 | 177.6° | 179.9° |
C18 | C19 | C14 | H12 | 180.0° | 179.4° |
C18 | C19 | C14 | C15 | 2.8° | 0.6° |
C18 | C19 | C14 | N3 | 174.8° | 179.8° |
N2 | C2 | C3 | N5 | 171.4° | 179.6° |
N2 | C2 | C3 | C4 | 4.2° | 0.5° |
C2 | N2 | C1 | N3 | 177.1° | 180.0° |
C2 | N2 | C1 | N1 | 0.6° | 0.2° |
C3 | C2 | N2 | C1 | 3.4° | 0.2° |
C2 | C3 | N5 | C4 | 175.0° | 179.9° |
C2 | C3 | N5 | C13 | 160.6° | 162.6° |
C2 | C3 | C4 | N1 | 2.4° | 0.4° |
C2 | C3 | C4 | H13 | 177.5° | 179.8° |
N2 | C1 | N3 | C14 | 3.1° | 174.3° |
N2 | C1 | N3 | N1 | 177.9° | 179.8° |
N2 | C1 | N1 | C4 | 1.2° | 0.3° |
N2 | C1 | N3 | H14 | 176.9° | 5.8° |
N5 | C3 | C4 | N1 | 172.7° | 179.7° |
C3 | N5 | C13 | H8 | 2.4° | 179.9° |
C3 | N5 | C13 | H9 | 122.4° | 60.0° |
C3 | N5 | C13 | H10 | 117.5° | 60.0° |
N5 | C3 | C4 | H13 | 7.3° | 0.1° |
C13 | N5 | C3 | C4 | 14.3° | 17.4° |
N5 | C13 | H8 | H9 | 120.0° | 120.0° |
N5 | C13 | H8 | H10 | 120.0° | 119.9° |
N5 | C13 | H9 | H10 | 120.0° | 119.9° |
F1 | C16 | C15 | C14 | 173.9° | 180.0° |
F1 | C16 | C15 | H11 | 6.1° | 0.0° |
C16 | C15 | C14 | C19 | 1.2° | 0.3° |
C16 | C15 | C14 | H11 | 180.0° | 179.9° |
C16 | C15 | C14 | N3 | 176.5° | 180.0° |
C19 | C14 | C15 | N3 | 177.8° | 179.7° |
C19 | C14 | N3 | C1 | 125.4° | 33.5° |
C19 | C14 | C15 | H11 | 178.8° | 179.8° |
C19 | C14 | N3 | H14 | 54.6° | 146.5° |
C3 | C4 | N1 | C1 | 0.1° | 0.0° |
C3 | C4 | N1 | H13 | 180.0° | 179.8° |
C15 | C14 | N3 | C1 | 52.3° | 146.8° |
C15 | C14 | C19 | H12 | 177.2° | 180.0° |
C15 | C14 | N3 | H14 | 127.7° | 33.2° |
C14 | N3 | C1 | H14 | 180.0° | 180.0° |
C14 | N3 | C1 | N1 | 179.0° | 5.5° |
N3 | C14 | C15 | H11 | 3.5° | 0.1° |
N3 | C14 | C19 | H12 | 5.2° | 0.3° |
N3 | C1 | N1 | C4 | 178.9° | 179.9° |
C1 | N1 | C4 | H13 | 179.9° | 179.8° |
N1 | C1 | N3 | H14 | 1.0° | 174.4° |
H2 | C11 | H3 | H4 | 119.9° | 120.0° |
H2 | C11 | C7 | H19 | 62.4° | 60.0° |
H3 | C11 | C7 | H19 | 177.6° | 60.1° |
H4 | C11 | C7 | H19 | 57.6° | 180.0° |
H5 | C12 | H6 | H7 | 119.9° | 120.0° |
H5 | C12 | C7 | H19 | 62.3° | 180.0° |
H6 | C12 | C7 | H19 | 57.7° | 60.0° |
H7 | C12 | C7 | H19 | 177.7° | 60.1° |
H8 | C13 | H9 | H10 | 120.0° | 120.1° |
H15 | C5 | C6 | H17 | 161.3° | 174.5° |
H15 | C5 | C6 | H18 | 79.1° | 54.5° |
H16 | C5 | C6 | H17 | 42.3° | 65.5° |
H16 | C5 | C6 | H18 | 161.8° | 174.5° |
H17 | C6 | C7 | H19 | 170.8° | 65.0° |
H18 | C6 | C7 | H19 | 51.3° | 175.0° |
H20 | C8 | C10 | H21 | 61.1° | 59.6° |
H20 | C8 | C10 | H22 | 178.9° | 60.4° |
H20 | C8 | C10 | H23 | 58.9° | 179.7° |
H21 | C10 | H22 | H23 | 120.0° | 120.1° |