8RZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C10 | doub | 1.21Å | 1.26Å | |
C6 | C5 | sing | 1.55Å | 1.51Å | |
C6 | C4 | sing | 1.53Å | 1.48Å | |
C5 | C4 | sing | 1.54Å | 1.47Å | |
C5 | N1 | sing | 1.47Å | 1.40Å | |
C4 | C3 | sing | 1.55Å | 1.50Å | |
C10 | N3 | sing | 1.35Å | 1.35Å | |
C10 | N4 | sing | 1.35Å | 1.27Å | |
C9 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
N2 | C8 | sing | 1.41Å | 1.41Å | |
N2 | C7 | sing | 1.35Å | 1.35Å | |
N3 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
C8 | C12 | sing | 1.47Å | 1.41Å | Aromatic |
C11 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
C11 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
N1 | C7 | sing | 1.35Å | 1.35Å | |
N1 | C2 | sing | 1.48Å | 1.42Å | |
C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | doub | 1.37Å | 1.36Å | Aromatic |
C7 | O3 | doub | 1.22Å | 1.22Å | |
C3 | C2 | sing | 1.55Å | 1.52Å | |
C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.51Å | 1.49Å | |
O1 | C1 | doub | 1.21Å | 1.24Å | |
C1 | N5 | sing | 1.35Å | 1.34Å | |
N5 | C17 | sing | 1.40Å | 1.38Å | |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C21 | O4 | sing | 1.36Å | 1.42Å | |
F2 | C22 | sing | 1.40Å | 1.30Å | |
O4 | C22 | sing | 1.43Å | 1.34Å | |
C22 | F3 | sing | 1.40Å | 1.32Å | |
C22 | F1 | sing | 1.40Å | 1.29Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C6 | H5 | sing | 1.09Å | 1.10Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
C13 | H7 | sing | 1.08Å | 1.08Å | |
N2 | H8 | sing | 0.97Å | 1.00Å | |
C3 | H9 | sing | 1.09Å | 1.10Å | |
C3 | H10 | sing | 1.09Å | 1.10Å | |
C2 | H11 | sing | 1.09Å | 1.10Å | |
N4 | H12 | sing | 0.97Å | 1.00Å | |
N4 | H13 | sing | 0.97Å | 1.00Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
N5 | H16 | sing | 0.97Å | 1.00Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C19 | H18 | sing | 1.08Å | 1.08Å | |
C20 | H19 | sing | 1.08Å | 1.08Å | |
C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C10 | N3 | 121.6° | 120.0° |
O2 | C10 | N4 | 125.0° | 120.0° |
C5 | C6 | C4 | 58.8° | 59.9° |
C6 | C5 | C4 | 59.7° | 59.4° |
C6 | C5 | N1 | 117.1° | 118.9° |
C6 | C5 | H3 | 118.0° | 119.5° |
C5 | C6 | H4 | 120.2° | 117.4° |
C5 | C6 | H5 | 120.2° | 117.4° |
C6 | C4 | C5 | 61.5° | 60.8° |
C6 | C4 | C3 | 120.0° | 117.6° |
C6 | C4 | H1 | 118.1° | 119.8° |
C4 | C6 | H4 | 120.2° | 117.6° |
C4 | C6 | H5 | 120.2° | 117.6° |
C4 | C5 | N1 | 107.2° | 107.1° |
C5 | C4 | C3 | 107.5° | 105.1° |
C5 | C4 | H1 | 118.4° | 122.3° |
C4 | C5 | H3 | 118.8° | 120.8° |
C5 | N1 | C7 | 124.2° | 126.9° |
C5 | N1 | C2 | 112.8° | 106.1° |
N1 | C5 | H3 | 120.4° | 117.2° |
C4 | C3 | C2 | 104.7° | 102.7° |
C3 | C4 | H1 | 117.6° | 117.8° |
C4 | C3 | H9 | 110.7° | 110.7° |
C4 | C3 | H10 | 110.6° | 110.8° |
N3 | C10 | N4 | 113.3° | 120.0° |
C10 | N3 | C9 | 123.5° | 125.2° |
C10 | N3 | C11 | 130.9° | 125.2° |
C10 | N4 | H12 | 120.0° | 120.0° |
C10 | N4 | H13 | 120.0° | 120.0° |
N3 | C9 | C8 | 112.8° | 109.7° |
C9 | N3 | C11 | 105.4° | 109.7° |
N3 | C9 | H6 | 123.6° | 125.1° |
C9 | C8 | N2 | 125.6° | 126.5° |
C9 | C8 | C12 | 106.4° | 107.1° |
C8 | C9 | H6 | 123.6° | 125.2° |
C8 | N2 | C7 | 122.2° | 119.9° |
N2 | C8 | C12 | 127.9° | 126.4° |
C8 | N2 | H8 | 118.9° | 120.0° |
N2 | C7 | N1 | 116.5° | 120.0° |
N2 | C7 | O3 | 121.2° | 120.0° |
C7 | N2 | H8 | 118.9° | 120.0° |
N3 | C11 | C12 | 106.6° | 107.3° |
N3 | C11 | C16 | 131.3° | 133.4° |
C8 | C12 | C11 | 108.8° | 106.2° |
C8 | C12 | C13 | 132.6° | 133.8° |
C12 | C11 | C16 | 122.1° | 119.4° |
C11 | C12 | C13 | 118.5° | 120.0° |
C11 | C16 | C15 | 118.2° | 119.8° |
C11 | C16 | H15 | 120.9° | 120.1° |
C12 | C13 | C14 | 118.2° | 119.7° |
C12 | C13 | H7 | 120.9° | 120.2° |
C7 | N1 | C2 | 118.3° | 126.9° |
N1 | C7 | O3 | 122.4° | 120.0° |
N1 | C2 | C3 | 104.8° | 103.2° |
N1 | C2 | C1 | 114.3° | 110.7° |
N1 | C2 | H11 | 109.2° | 110.7° |
C16 | C15 | C14 | 121.1° | 120.6° |
C16 | C15 | H14 | 119.5° | 119.7° |
C15 | C16 | H15 | 120.9° | 120.1° |
C13 | C14 | C15 | 121.5° | 120.5° |
C13 | C14 | H2 | 119.3° | 119.7° |
C14 | C13 | H7 | 120.9° | 120.1° |
C3 | C2 | C1 | 112.1° | 110.6° |
C2 | C3 | H9 | 110.7° | 110.8° |
C2 | C3 | H10 | 110.7° | 110.8° |
C3 | C2 | H11 | 107.9° | 110.6° |
C15 | C14 | H2 | 119.3° | 119.7° |
C14 | C15 | H14 | 119.5° | 119.7° |
C2 | C1 | O1 | 121.2° | 120.0° |
C2 | C1 | N5 | 116.3° | 120.0° |
C1 | C2 | H11 | 108.3° | 110.7° |
O1 | C1 | N5 | 122.5° | 120.0° |
C1 | N5 | C17 | 129.8° | 120.0° |
C1 | N5 | H16 | 115.1° | 120.0° |
N5 | C17 | C18 | 120.2° | 120.1° |
N5 | C17 | C23 | 119.5° | 120.0° |
C17 | N5 | H16 | 115.1° | 120.0° |
C18 | C17 | C23 | 119.9° | 119.9° |
C17 | C18 | C19 | 120.7° | 120.1° |
C17 | C18 | H17 | 119.6° | 119.9° |
C17 | C23 | C21 | 119.0° | 119.9° |
C17 | C23 | H20 | 120.5° | 120.1° |
C18 | C19 | C20 | 118.9° | 120.1° |
C19 | C18 | H17 | 119.7° | 120.0° |
C18 | C19 | H18 | 120.6° | 119.9° |
C23 | C21 | C20 | 120.9° | 119.9° |
C23 | C21 | O4 | 119.6° | 120.0° |
C21 | C23 | H20 | 120.5° | 120.1° |
C19 | C20 | C21 | 120.1° | 120.1° |
C20 | C19 | H18 | 120.6° | 120.0° |
C19 | C20 | H19 | 120.0° | 120.0° |
C20 | C21 | O4 | 119.4° | 120.0° |
C21 | C20 | H19 | 119.9° | 119.9° |
C21 | O4 | C22 | 118.4° | 117.0° |
F2 | C22 | O4 | 109.6° | 109.5° |
F2 | C22 | F3 | 110.0° | 109.5° |
F2 | C22 | F1 | 109.4° | 109.5° |
O4 | C22 | F3 | 107.9° | 109.4° |
O4 | C22 | F1 | 106.5° | 109.5° |
F3 | C22 | F1 | 113.4° | 109.4° |
H4 | C6 | H5 | 109.5° | 115.6° |
H9 | C3 | H10 | 109.5° | 110.8° |
H12 | N4 | H13 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C10 | N3 | N4 | 179.0° | 180.0° |
O2 | C10 | N3 | C9 | 10.7° | 179.9° |
O2 | C10 | N3 | C11 | 163.3° | 1.1° |
O2 | C10 | N4 | H12 | 0.0° | 180.0° |
O2 | C10 | N4 | H13 | 180.0° | 0.0° |
C5 | C6 | C4 | H4 | 109.2° | 107.3° |
C5 | C6 | C4 | H5 | 109.1° | 107.3° |
C6 | C5 | C4 | N1 | 111.8° | 114.0° |
C6 | C5 | C4 | H3 | 107.4° | 108.3° |
C6 | C5 | N1 | H3 | 155.8° | 156.6° |
C5 | C6 | C4 | C3 | 94.7° | 92.5° |
C6 | C5 | N1 | C7 | 99.3° | 140.9° |
C6 | C5 | N1 | C2 | 55.9° | 39.2° |
C5 | C6 | C4 | H1 | 108.9° | 112.6° |
C5 | C6 | H4 | H5 | 145.4° | 145.4° |
C6 | C4 | C3 | H1 | 156.6° | 155.4° |
C6 | C4 | C3 | C2 | 54.1° | 42.1° |
C4 | C6 | H4 | H5 | 145.4° | 146.1° |
C6 | C4 | C3 | H9 | 65.2° | 76.2° |
C6 | C4 | C3 | H10 | 173.3° | 160.4° |
C4 | C5 | N1 | H3 | 140.0° | 139.5° |
C5 | C4 | C3 | H1 | 136.7° | 140.1° |
C4 | C5 | N1 | C7 | 163.5° | 155.2° |
C4 | C5 | N1 | C2 | 8.3° | 24.8° |
C5 | C4 | C3 | C2 | 12.6° | 22.4° |
C5 | C4 | C3 | H9 | 131.9° | 140.7° |
C5 | C4 | C3 | H10 | 106.6° | 95.9° |
N1 | C5 | C4 | C3 | 3.4° | 0.5° |
C5 | N1 | C7 | N2 | 9.4° | 5.0° |
C5 | N1 | C7 | C2 | 154.0° | 179.9° |
C5 | N1 | C7 | O3 | 169.9° | 174.9° |
C5 | N1 | C2 | C3 | 16.1° | 39.0° |
C5 | N1 | C2 | C1 | 139.3° | 157.5° |
N1 | C5 | C4 | H1 | 139.7° | 137.4° |
N1 | C5 | C6 | H4 | 14.3° | 158.8° |
N1 | C5 | C6 | H5 | 156.0° | 14.0° |
C5 | N1 | C2 | H11 | 99.3° | 79.4° |
C4 | C3 | C2 | N1 | 17.0° | 37.5° |
C4 | C3 | C2 | H9 | 119.3° | 118.3° |
C4 | C3 | C2 | H10 | 119.2° | 118.3° |
C4 | C3 | C2 | C1 | 141.6° | 156.0° |
C3 | C4 | C5 | H3 | 137.4° | 138.2° |
C3 | C4 | C6 | H4 | 14.5° | 160.2° |
C3 | C4 | C6 | H5 | 156.2° | 14.8° |
C4 | C3 | H9 | H10 | 122.2° | 123.4° |
C4 | C3 | C2 | H11 | 99.3° | 80.9° |
C10 | N3 | C9 | C11 | 175.3° | 179.0° |
C10 | N3 | C9 | C8 | 177.1° | 180.0° |
C10 | N3 | C11 | C12 | 175.5° | 179.1° |
C10 | N3 | C11 | C16 | 1.9° | 0.0° |
C10 | N3 | C9 | H6 | 2.8° | 0.1° |
N3 | C10 | N4 | H12 | 178.9° | 0.0° |
N3 | C10 | N4 | H13 | 1.1° | 180.0° |
N4 | C10 | N3 | C9 | 168.2° | 0.1° |
N4 | C10 | N3 | C11 | 17.8° | 179.0° |
C10 | N4 | H12 | H13 | 180.0° | 180.0° |
N3 | C9 | C8 | H6 | 180.0° | 180.0° |
N3 | C9 | C8 | N2 | 178.5° | 180.0° |
N3 | C9 | C8 | C12 | 2.1° | 1.4° |
C9 | N3 | C11 | C12 | 0.7° | 0.0° |
C9 | N3 | C11 | C16 | 176.7° | 179.1° |
C9 | C8 | N2 | C12 | 175.6° | 178.4° |
C9 | C8 | N2 | C7 | 118.5° | 1.6° |
C8 | C9 | N3 | C11 | 1.8° | 0.9° |
C9 | C8 | C12 | C11 | 1.6° | 1.3° |
C9 | C8 | C12 | C13 | 176.2° | 179.7° |
C9 | C8 | N2 | H8 | 61.5° | 178.5° |
C8 | N2 | C7 | H8 | 180.0° | 180.0° |
N2 | C8 | C12 | C11 | 177.9° | 180.0° |
N2 | C8 | C12 | C13 | 0.0° | 1.0° |
C8 | N2 | C7 | N1 | 172.1° | 174.9° |
C8 | N2 | C7 | O3 | 8.6° | 5.2° |
N2 | C8 | C9 | H6 | 1.4° | 0.0° |
C7 | N2 | C8 | C12 | 65.9° | 180.0° |
N2 | C7 | N1 | O3 | 179.3° | 179.9° |
N2 | C7 | N1 | C2 | 163.3° | 174.9° |
N3 | C11 | C12 | C8 | 0.5° | 0.8° |
N3 | C11 | C12 | C16 | 177.7° | 179.3° |
N3 | C11 | C12 | C13 | 177.7° | 179.9° |
N3 | C11 | C16 | C15 | 177.9° | 179.5° |
C11 | N3 | C9 | H6 | 178.1° | 179.1° |
N3 | C11 | C16 | H15 | 2.1° | 1.0° |
C8 | C12 | C11 | C13 | 178.2° | 179.2° |
C8 | C12 | C11 | C16 | 178.2° | 180.0° |
C8 | C12 | C13 | C14 | 174.3° | 179.5° |
C12 | C8 | C9 | H6 | 177.8° | 178.7° |
C8 | C12 | C13 | H7 | 5.7° | 0.5° |
C12 | C8 | N2 | H8 | 114.1° | 0.0° |
C12 | C11 | C16 | C15 | 0.9° | 0.5° |
C11 | C12 | C13 | C14 | 3.4° | 0.5° |
C11 | C12 | C13 | H7 | 176.6° | 179.5° |
C12 | C11 | C16 | H15 | 179.2° | 180.0° |
C16 | C11 | C12 | C13 | 0.0° | 0.8° |
C11 | C16 | C15 | H15 | 180.0° | 179.5° |
C11 | C16 | C15 | C14 | 5.2° | 0.0° |
C11 | C16 | C15 | H14 | 174.8° | 180.0° |
C12 | C13 | C14 | H7 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 7.8° | 0.0° |
C12 | C13 | C14 | H2 | 172.2° | 179.7° |
C7 | N1 | C2 | C3 | 172.9° | 140.9° |
C7 | N1 | C2 | C1 | 63.9° | 22.5° |
C7 | N1 | C5 | H3 | 56.5° | 15.7° |
N1 | C7 | N2 | H8 | 7.9° | 5.1° |
C7 | N1 | C2 | H11 | 57.5° | 100.7° |
C2 | N1 | C7 | O3 | 16.0° | 5.2° |
N1 | C2 | C3 | C1 | 124.6° | 118.4° |
N1 | C2 | C3 | H11 | 116.3° | 118.4° |
N1 | C2 | C1 | H11 | 122.0° | 123.1° |
N1 | C2 | C1 | O1 | 34.0° | 37.3° |
N1 | C2 | C1 | N5 | 146.7° | 142.7° |
C2 | N1 | C5 | H3 | 148.3° | 164.3° |
N1 | C2 | C3 | H9 | 136.2° | 155.8° |
N1 | C2 | C3 | H10 | 102.2° | 80.8° |
C16 | C15 | C14 | C13 | 9.0° | 0.3° |
C16 | C15 | C14 | H14 | 180.0° | 180.0° |
C16 | C15 | C14 | H2 | 171.0° | 180.0° |
C13 | C14 | C15 | H2 | 180.0° | 179.7° |
C13 | C14 | C15 | H14 | 171.0° | 179.7° |
O3 | C7 | N2 | H8 | 171.4° | 174.8° |
C3 | C2 | C1 | H11 | 118.9° | 123.1° |
C3 | C2 | C1 | O1 | 85.2° | 76.5° |
C3 | C2 | C1 | N5 | 94.1° | 103.5° |
C2 | C3 | C4 | H1 | 149.3° | 162.5° |
C2 | C3 | H9 | H10 | 122.2° | 123.4° |
C15 | C14 | C13 | H7 | 172.2° | 180.0° |
C14 | C15 | C16 | H15 | 174.8° | 179.4° |
C2 | C1 | O1 | N5 | 179.3° | 180.0° |
C2 | C1 | N5 | C17 | 177.3° | 175.2° |
C1 | C2 | C3 | H9 | 99.2° | 85.8° |
C1 | C2 | C3 | H10 | 22.3° | 37.6° |
C2 | C1 | N5 | H16 | 2.7° | 4.8° |
O1 | C1 | N5 | C17 | 2.0° | 4.8° |
O1 | C1 | C2 | H11 | 155.9° | 160.4° |
O1 | C1 | N5 | H16 | 178.0° | 175.2° |
C1 | N5 | C17 | H16 | 180.0° | 180.0° |
C1 | N5 | C17 | C18 | 40.2° | 145.2° |
C1 | N5 | C17 | C23 | 146.4° | 35.1° |
N5 | C1 | C2 | H11 | 24.7° | 19.5° |
N5 | C17 | C18 | C23 | 173.4° | 179.7° |
N5 | C17 | C18 | C19 | 179.8° | 179.9° |
N5 | C17 | C23 | C21 | 179.1° | 179.8° |
N5 | C17 | C18 | H17 | 0.2° | 0.1° |
N5 | C17 | C23 | H20 | 0.9° | 0.0° |
C17 | C18 | C19 | H17 | 180.0° | 180.0° |
C18 | C17 | C23 | C21 | 5.7° | 0.5° |
C17 | C18 | C19 | C20 | 6.0° | 0.0° |
C18 | C17 | N5 | H16 | 139.8° | 34.8° |
C17 | C18 | C19 | H18 | 174.0° | 179.9° |
C18 | C17 | C23 | H20 | 174.4° | 179.7° |
C23 | C17 | C18 | C19 | 6.8° | 0.2° |
C17 | C23 | C21 | H20 | 180.0° | 179.8° |
C17 | C23 | C21 | C20 | 4.0° | 0.5° |
C17 | C23 | C21 | O4 | 178.3° | 179.8° |
C23 | C17 | N5 | H16 | 33.6° | 144.9° |
C23 | C17 | C18 | H17 | 173.2° | 179.8° |
C18 | C19 | C20 | H18 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 4.3° | 0.1° |
C18 | C19 | C20 | H19 | 175.7° | 180.0° |
C23 | C21 | C20 | C19 | 3.4° | 0.2° |
C23 | C21 | C20 | O4 | 177.7° | 179.7° |
C23 | C21 | O4 | C22 | 84.6° | 179.8° |
C23 | C21 | C20 | H19 | 176.6° | 179.8° |
C19 | C20 | C21 | H19 | 180.0° | 180.0° |
C19 | C20 | C21 | O4 | 178.9° | 180.0° |
C20 | C19 | C18 | H17 | 174.0° | 180.0° |
C20 | C21 | O4 | C22 | 97.7° | 0.0° |
C21 | C20 | C19 | H18 | 175.7° | 179.9° |
C20 | C21 | C23 | H20 | 176.0° | 179.7° |
C21 | O4 | C22 | F2 | 64.6° | 60.0° |
C21 | O4 | C22 | F3 | 55.1° | 60.0° |
C21 | O4 | C22 | F1 | 177.2° | 180.0° |
O4 | C21 | C20 | H19 | 1.1° | 0.0° |
O4 | C21 | C23 | H20 | 1.7° | 0.0° |
F2 | C22 | O4 | F3 | 119.8° | 120.0° |
F2 | C22 | O4 | F1 | 118.2° | 120.0° |
F2 | C22 | F3 | F1 | 122.9° | 120.0° |
O4 | C22 | F3 | F1 | 117.6° | 120.0° |
H1 | C4 | C5 | H3 | 1.0° | 0.4° |
H1 | C4 | C6 | H4 | 142.0° | 5.3° |
H1 | C4 | C6 | H5 | 0.3° | 140.1° |
H1 | C4 | C3 | H9 | 91.4° | 79.2° |
H1 | C4 | C3 | H10 | 30.1° | 44.2° |
H2 | C14 | C13 | H7 | 7.8° | 0.3° |
H2 | C14 | C15 | H14 | 9.0° | 0.0° |
H3 | C5 | C6 | H4 | 142.1° | 2.8° |
H3 | C5 | C6 | H5 | 0.4° | 142.0° |
H9 | C3 | C2 | H11 | 20.0° | 37.4° |
H10 | C3 | C2 | H11 | 141.5° | 160.8° |
H14 | C15 | C16 | H15 | 5.2° | 0.6° |
H17 | C18 | C19 | H18 | 6.0° | 0.1° |
H18 | C19 | C20 | H19 | 4.3° | 0.1° |