8CU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C24 | sing | 1.51Å | 1.49Å | |
N23 | C24 | sing | 1.35Å | 1.42Å | |
N23 | C13 | sing | 1.39Å | 1.43Å | |
O12 | C13 | sing | 1.34Å | 1.30Å | Aromatic |
O12 | N11 | sing | 1.21Å | 1.33Å | Aromatic |
C24 | O26 | doub | 1.21Å | 1.23Å | |
C13 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
N11 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
C14 | C10 | sing | 1.47Å | 1.46Å | Aromatic |
C14 | C15 | sing | 1.48Å | 1.49Å | |
C10 | C04 | sing | 1.48Å | 1.48Å | |
C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
O07 | C03 | sing | 1.36Å | 1.37Å | |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | O21 | sing | 1.36Å | 1.38Å | |
C06 | BR1 | sing | 1.89Å | 1.93Å | |
C06 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
C02 | C01 | sing | 1.39Å | 1.39Å | Aromatic |
O21 | C22 | sing | 1.43Å | 1.38Å | |
C01 | O08 | sing | 1.36Å | 1.38Å | |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C05 | H2 | sing | 1.08Å | 1.08Å | |
O07 | H3 | sing | 0.97Å | 0.95Å | |
O08 | H4 | sing | 0.97Å | 0.95Å | |
C16 | H5 | sing | 1.08Å | 1.08Å | |
C17 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
N23 | H12 | sing | 0.97Å | 1.00Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C24 | N23 | 117.4° | 120.0° |
C25 | C24 | O26 | 122.0° | 120.0° |
C24 | C25 | H13 | 109.5° | 109.5° |
C24 | C25 | H14 | 109.4° | 109.5° |
C24 | C25 | H15 | 109.4° | 109.5° |
C24 | N23 | C13 | 123.2° | 120.0° |
N23 | C24 | O26 | 120.6° | 120.0° |
C24 | N23 | H12 | 118.4° | 119.9° |
N23 | C13 | O12 | 126.6° | 126.8° |
N23 | C13 | C14 | 125.8° | 126.8° |
C13 | N23 | H12 | 118.4° | 120.0° |
C13 | O12 | N11 | 112.4° | 113.2° |
O12 | C13 | C14 | 107.5° | 106.3° |
O12 | N11 | C10 | 109.9° | 112.4° |
C13 | C14 | C10 | 103.9° | 102.8° |
C13 | C14 | C15 | 128.0° | 128.6° |
N11 | C10 | C14 | 106.3° | 105.3° |
N11 | C10 | C04 | 129.1° | 127.3° |
C10 | C14 | C15 | 128.1° | 128.6° |
C14 | C10 | C04 | 124.5° | 127.3° |
C14 | C15 | C20 | 118.5° | 120.1° |
C14 | C15 | C16 | 121.9° | 120.0° |
C10 | C04 | C05 | 118.7° | 120.1° |
C10 | C04 | C03 | 121.7° | 120.1° |
C15 | C20 | C19 | 119.8° | 119.9° |
C20 | C15 | C16 | 119.6° | 119.9° |
C15 | C20 | H8 | 120.1° | 120.0° |
C20 | C19 | C18 | 120.8° | 120.1° |
C20 | C19 | H7 | 119.6° | 120.0° |
C19 | C20 | H8 | 120.1° | 120.0° |
C15 | C16 | C17 | 120.6° | 119.9° |
C15 | C16 | H5 | 119.7° | 120.1° |
C05 | C04 | C03 | 119.6° | 119.8° |
C04 | C05 | C06 | 119.0° | 120.0° |
C04 | C05 | H2 | 120.5° | 120.0° |
C04 | C03 | O07 | 118.3° | 120.1° |
C04 | C03 | C02 | 120.8° | 119.8° |
C19 | C18 | C17 | 119.6° | 120.1° |
C19 | C18 | O21 | 119.2° | 119.9° |
C18 | C19 | H7 | 119.6° | 119.9° |
O07 | C03 | C02 | 120.8° | 120.1° |
C03 | O07 | H3 | 109.5° | 113.9° |
C05 | C06 | BR1 | 117.9° | 119.9° |
C05 | C06 | C01 | 122.2° | 120.2° |
C06 | C05 | H2 | 120.5° | 120.0° |
C03 | C02 | C01 | 120.2° | 120.0° |
C03 | C02 | H1 | 119.9° | 120.0° |
C16 | C17 | C18 | 119.6° | 120.1° |
C17 | C16 | H5 | 119.7° | 120.0° |
C16 | C17 | H6 | 120.2° | 120.0° |
C17 | C18 | O21 | 121.1° | 119.9° |
C18 | C17 | H6 | 120.2° | 119.9° |
C18 | O21 | C22 | 120.0° | 117.0° |
BR1 | C06 | C01 | 119.8° | 119.9° |
C06 | C01 | C02 | 118.1° | 120.2° |
C06 | C01 | O08 | 120.1° | 119.9° |
C02 | C01 | O08 | 121.6° | 119.9° |
C01 | C02 | H1 | 119.9° | 120.0° |
O21 | C22 | H9 | 109.5° | 109.5° |
O21 | C22 | H10 | 109.5° | 109.5° |
O21 | C22 | H11 | 109.5° | 109.5° |
C01 | O08 | H4 | 109.5° | 114.0° |
H9 | C22 | H10 | 109.5° | 109.5° |
H9 | C22 | H11 | 109.5° | 109.5° |
H10 | C22 | H11 | 109.5° | 109.5° |
H13 | C25 | H14 | 109.5° | 109.5° |
H13 | C25 | H15 | 109.5° | 109.4° |
H14 | C25 | H15 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C24 | N23 | O26 | 177.9° | 179.9° |
C25 | C24 | N23 | C13 | 178.2° | 180.0° |
C25 | C24 | N23 | H12 | 1.8° | 0.1° |
C24 | C25 | H13 | H14 | 120.0° | 120.1° |
C24 | C25 | H13 | H15 | 120.0° | 120.0° |
C24 | C25 | H14 | H15 | 119.9° | 120.0° |
C24 | N23 | C13 | H12 | 180.0° | 179.9° |
C24 | N23 | C13 | O12 | 129.9° | 0.1° |
C24 | N23 | C13 | C14 | 54.3° | 179.9° |
N23 | C24 | C25 | H13 | 177.9° | 59.9° |
N23 | C24 | C25 | H14 | 62.1° | 180.0° |
N23 | C24 | C25 | H15 | 57.8° | 60.0° |
N23 | C13 | O12 | C14 | 176.4° | 180.0° |
N23 | C13 | O12 | N11 | 176.6° | 180.0° |
C13 | N23 | C24 | O26 | 3.9° | 0.1° |
N23 | C13 | C14 | C10 | 176.5° | 179.8° |
N23 | C13 | C14 | C15 | 3.5° | 0.0° |
C13 | O12 | N11 | C10 | 0.2° | 0.2° |
O12 | C13 | C14 | C10 | 0.1° | 0.2° |
O12 | C13 | C14 | C15 | 179.9° | 180.0° |
O12 | C13 | N23 | H12 | 50.0° | 180.0° |
N11 | O12 | C13 | C14 | 0.2° | 0.0° |
O12 | N11 | C10 | C14 | 0.1° | 0.3° |
O12 | N11 | C10 | C04 | 179.9° | 180.0° |
O26 | C24 | N23 | H12 | 176.0° | 180.0° |
O26 | C24 | C25 | H13 | 0.0° | 120.0° |
O26 | C24 | C25 | H14 | 120.0° | 0.1° |
O26 | C24 | C25 | H15 | 120.0° | 120.1° |
C13 | C14 | C10 | N11 | 0.0° | 0.3° |
C13 | C14 | C10 | C15 | 180.0° | 179.8° |
C13 | C14 | C10 | C04 | 180.0° | 180.0° |
C13 | C14 | C15 | C20 | 59.0° | 115.3° |
C13 | C14 | C15 | C16 | 120.0° | 65.0° |
C14 | C13 | N23 | H12 | 125.7° | 0.0° |
N11 | C10 | C14 | C04 | 180.0° | 179.7° |
N11 | C10 | C14 | C15 | 180.0° | 179.9° |
N11 | C10 | C04 | C05 | 128.6° | 179.9° |
N11 | C10 | C04 | C03 | 54.1° | 0.3° |
C10 | C14 | C15 | C20 | 121.0° | 64.5° |
C10 | C14 | C15 | C16 | 60.0° | 115.2° |
C14 | C10 | C04 | C05 | 51.5° | 0.3° |
C14 | C10 | C04 | C03 | 125.9° | 179.9° |
C15 | C14 | C10 | C04 | 0.0° | 0.2° |
C14 | C15 | C20 | C16 | 179.0° | 179.7° |
C14 | C15 | C20 | C19 | 179.8° | 179.8° |
C14 | C15 | C16 | C17 | 179.8° | 180.0° |
C14 | C15 | C16 | H5 | 0.2° | 0.1° |
C14 | C15 | C20 | H8 | 0.2° | 0.0° |
C10 | C04 | C05 | C03 | 177.4° | 179.8° |
C10 | C04 | C03 | O07 | 7.4° | 0.2° |
C10 | C04 | C05 | C06 | 177.0° | 180.0° |
C10 | C04 | C03 | C02 | 176.4° | 179.7° |
C10 | C04 | C05 | H2 | 3.0° | 0.2° |
C15 | C20 | C19 | H8 | 180.0° | 179.7° |
C15 | C20 | C19 | C18 | 0.5° | 0.5° |
C20 | C15 | C16 | C17 | 0.9° | 0.3° |
C20 | C15 | C16 | H5 | 179.1° | 179.8° |
C15 | C20 | C19 | H7 | 179.5° | 179.7° |
C19 | C20 | C15 | C16 | 0.8° | 0.5° |
C20 | C19 | C18 | H7 | 180.0° | 179.8° |
C20 | C19 | C18 | C17 | 0.2° | 0.3° |
C20 | C19 | C18 | O21 | 178.1° | 179.7° |
C15 | C16 | C17 | H5 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.6° | 0.1° |
C15 | C16 | C17 | H6 | 179.4° | 180.0° |
C16 | C15 | C20 | H8 | 179.2° | 179.7° |
C05 | C04 | C03 | O07 | 175.3° | 179.9° |
C04 | C05 | C06 | H2 | 180.0° | 179.8° |
C05 | C04 | C03 | C02 | 0.9° | 0.1° |
C04 | C05 | C06 | BR1 | 175.2° | 180.0° |
C04 | C05 | C06 | C01 | 0.3° | 0.5° |
C04 | C03 | O07 | C02 | 176.2° | 179.9° |
C03 | C04 | C05 | C06 | 0.4° | 0.2° |
C04 | C03 | C02 | C01 | 0.8° | 0.0° |
C04 | C03 | C02 | H1 | 179.1° | 180.0° |
C03 | C04 | C05 | H2 | 179.6° | 180.0° |
C04 | C03 | O07 | H3 | 180.0° | 90.0° |
C19 | C18 | C17 | C16 | 0.3° | 0.0° |
C19 | C18 | C17 | O21 | 177.8° | 180.0° |
C19 | C18 | O21 | C22 | 172.2° | 0.0° |
C19 | C18 | C17 | H6 | 179.7° | 180.0° |
C18 | C19 | C20 | H8 | 179.5° | 179.7° |
O07 | C03 | C02 | C01 | 175.3° | 179.9° |
O07 | C03 | C02 | H1 | 4.7° | 0.1° |
C05 | C06 | BR1 | C01 | 175.5° | 179.5° |
C05 | C06 | C01 | C02 | 0.3° | 0.5° |
C05 | C06 | C01 | O08 | 176.3° | 179.8° |
C03 | C02 | C01 | C06 | 0.2° | 0.3° |
C03 | C02 | C01 | H1 | 180.0° | 180.0° |
C03 | C02 | C01 | O08 | 176.8° | 179.9° |
C02 | C03 | O07 | H3 | 3.8° | 90.1° |
C16 | C17 | C18 | H6 | 180.0° | 179.9° |
C16 | C17 | C18 | O21 | 178.1° | 180.0° |
C17 | C18 | O21 | C22 | 5.6° | 180.0° |
C18 | C17 | C16 | H5 | 179.4° | 180.0° |
C17 | C18 | C19 | H7 | 179.7° | 180.0° |
O21 | C18 | C17 | H6 | 1.9° | 0.0° |
O21 | C18 | C19 | H7 | 1.9° | 0.0° |
C18 | O21 | C22 | H9 | 180.0° | 180.0° |
C18 | O21 | C22 | H10 | 60.0° | 60.0° |
C18 | O21 | C22 | H11 | 60.0° | 60.0° |
BR1 | C06 | C01 | C02 | 175.0° | 180.0° |
BR1 | C06 | C01 | O08 | 8.3° | 0.3° |
BR1 | C06 | C05 | H2 | 4.8° | 0.2° |
C06 | C01 | C02 | O08 | 176.6° | 179.7° |
C06 | C01 | C02 | H1 | 179.8° | 179.7° |
C01 | C06 | C05 | H2 | 179.7° | 179.7° |
C06 | C01 | O08 | H4 | 180.0° | 90.3° |
C02 | C01 | O08 | H4 | 3.4° | 90.1° |
O21 | C22 | H9 | H10 | 120.0° | 120.0° |
O21 | C22 | H9 | H11 | 120.0° | 120.0° |
O21 | C22 | H10 | H11 | 120.0° | 120.0° |
O08 | C01 | C02 | H1 | 3.2° | 0.0° |
H5 | C16 | C17 | H6 | 0.6° | 0.1° |
H7 | C19 | C20 | H8 | 0.5° | 0.0° |
H9 | C22 | H10 | H11 | 120.0° | 120.0° |
H13 | C25 | H14 | H15 | 120.0° | 119.9° |