CUP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C8 | doub | 0.00Å | 1.23Å | |
C8 | C9 | sing | 0.00Å | 1.50Å | |
C8 | O2 | sing | 0.00Å | 1.44Å | |
O2 | CU1 | sing | 0.00Å | 2.30Å | |
C9 | C10 | sing | 0.00Å | 1.54Å | |
C9 | H9 | sing | 0.00Å | 1.10Å | |
C9 | N1 | sing | 0.00Å | 1.48Å | |
C10 | C11 | sing | 0.00Å | 1.51Å | |
C10 | H101 | sing | 0.00Å | 1.10Å | |
C10 | H102 | sing | 0.00Å | 1.10Å | |
C11 | C12 | sing | 0.00Å | 1.40Å | Aromatic |
C11 | C16 | doub | 0.00Å | 1.40Å | Aromatic |
C16 | H16 | sing | 0.00Å | 1.08Å | |
C16 | C15 | sing | 0.00Å | 1.40Å | Aromatic |
C15 | C14 | doub | 0.00Å | 1.40Å | Aromatic |
C15 | H15 | sing | 0.00Å | 1.08Å | |
C14 | H14 | sing | 0.00Å | 1.08Å | |
C14 | C13 | sing | 0.00Å | 1.40Å | Aromatic |
C13 | H13 | sing | 0.00Å | 1.08Å | |
C13 | C12 | doub | 0.00Å | 1.41Å | Aromatic |
C12 | H12 | sing | 0.00Å | 1.08Å | |
N1 | C1 | doub | 0.00Å | 1.27Å | |
N1 | CU1 | sing | 0.00Å | 1.91Å | |
CU1 | O1 | sing | 0.00Å | 2.08Å | |
C1 | C2 | sing | 0.00Å | 1.48Å | |
C1 | H1 | sing | 0.00Å | 1.08Å | |
C2 | C3 | doub | 0.00Å | 1.40Å | Aromatic |
C2 | C7 | sing | 0.00Å | 1.39Å | Aromatic |
C7 | O1 | sing | 0.00Å | 1.36Å | |
C7 | C6 | doub | 0.00Å | 1.40Å | Aromatic |
C6 | H6 | sing | 0.00Å | 1.08Å | |
C6 | C5 | sing | 0.00Å | 1.38Å | Aromatic |
C5 | H5 | sing | 0.00Å | 1.08Å | |
C5 | C4 | doub | 0.00Å | 1.38Å | Aromatic |
C4 | H4 | sing | 0.00Å | 1.08Å | |
C4 | C3 | sing | 0.00Å | 1.38Å | Aromatic |
C3 | H3 | sing | 0.00Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O3 | C8 | C9 | 123.2° | 90.0° |
O3 | C8 | O2 | 122.6° | 90.0° |
C9 | C8 | O2 | 114.1° | 90.0° |
C8 | C9 | C10 | 104.2° | 90.0° |
C8 | C9 | H9 | 111.2° | 90.0° |
C8 | C9 | N1 | 112.5° | 90.0° |
C8 | O2 | CU1 | 108.0° | 90.0° |
O2 | CU1 | N1 | 80.3° | 90.0° |
O2 | CU1 | O1 | 163.9° | 90.0° |
C10 | C9 | H9 | 110.7° | 90.0° |
C10 | C9 | N1 | 106.3° | 90.0° |
C9 | C10 | C11 | 115.7° | 90.0° |
C9 | C10 | H101 | 107.9° | 90.0° |
C9 | C10 | H102 | 107.9° | 90.0° |
H9 | C9 | N1 | 111.6° | 90.0° |
C9 | N1 | C1 | 119.0° | 90.0° |
C9 | N1 | CU1 | 118.2° | 90.0° |
C11 | C10 | H101 | 107.9° | 90.0° |
C11 | C10 | H102 | 107.9° | 90.0° |
C10 | C11 | C12 | 118.8° | 90.0° |
C10 | C11 | C16 | 120.3° | 90.0° |
H101 | C10 | H102 | 109.5° | 90.0° |
C12 | C11 | C16 | 120.8° | 90.0° |
C11 | C12 | C13 | 119.3° | 90.0° |
C11 | C12 | H12 | 120.3° | 90.0° |
C11 | C16 | H16 | 120.1° | 90.0° |
C11 | C16 | C15 | 119.8° | 90.0° |
H16 | C16 | C15 | 120.1° | 90.0° |
C16 | C15 | C14 | 119.2° | 90.0° |
C16 | C15 | H15 | 120.4° | 90.0° |
C14 | C15 | H15 | 120.4° | 90.0° |
C15 | C14 | H14 | 119.3° | 90.0° |
C15 | C14 | C13 | 121.2° | 90.0° |
H14 | C14 | C13 | 119.4° | 90.0° |
C14 | C13 | H13 | 120.3° | 90.0° |
C14 | C13 | C12 | 119.5° | 90.0° |
H13 | C13 | C12 | 120.2° | 90.0° |
C13 | C12 | H12 | 120.3° | 90.0° |
C1 | N1 | CU1 | 122.8° | 90.0° |
N1 | C1 | C2 | 129.1° | 90.0° |
N1 | C1 | H1 | 115.4° | 90.0° |
N1 | CU1 | O1 | 96.7° | 90.0° |
CU1 | O1 | C7 | 121.5° | 90.0° |
C2 | C1 | H1 | 115.4° | 90.0° |
C1 | C2 | C3 | 114.8° | 90.0° |
C1 | C2 | C7 | 125.9° | 90.0° |
C3 | C2 | C7 | 119.3° | 90.0° |
C2 | C3 | C4 | 120.8° | 90.0° |
C2 | C3 | H3 | 119.6° | 90.0° |
C2 | C7 | O1 | 123.4° | 90.0° |
C2 | C7 | C6 | 119.3° | 90.0° |
O1 | C7 | C6 | 117.3° | 90.0° |
C7 | C6 | H6 | 119.6° | 90.0° |
C7 | C6 | C5 | 120.8° | 90.0° |
H6 | C6 | C5 | 119.6° | 90.0° |
C6 | C5 | H5 | 120.1° | 90.0° |
C6 | C5 | C4 | 119.7° | 90.0° |
H5 | C5 | C4 | 120.1° | 90.0° |
C5 | C4 | H4 | 120.0° | 90.0° |
C5 | C4 | C3 | 120.1° | 90.0° |
H4 | C4 | C3 | 120.0° | 90.0° |
C4 | C3 | H3 | 119.6° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C8 | C9 | O2 | 177.6° | 90.0° |
O3 | C8 | O2 | CU1 | 167.6° | 90.0° |
O3 | C8 | C9 | C10 | 90.5° | 90.0° |
O3 | C8 | C9 | H9 | 28.7° | 90.0° |
O3 | C8 | C9 | N1 | 154.8° | 90.0° |
C9 | C8 | O2 | CU1 | 14.7° | 90.0° |
C8 | C9 | C10 | H9 | 119.6° | 90.0° |
C8 | C9 | C10 | N1 | 119.0° | 90.0° |
C8 | C9 | H9 | N1 | 126.5° | 90.0° |
C8 | C9 | C10 | C11 | 176.0° | 90.0° |
C8 | C9 | C10 | H101 | 63.1° | 90.0° |
C8 | C9 | C10 | H102 | 55.1° | 90.0° |
C8 | C9 | N1 | C1 | 152.3° | 90.0° |
C8 | C9 | N1 | CU1 | 29.0° | 90.0° |
O2 | C8 | C9 | C10 | 87.1° | 90.0° |
O2 | C8 | C9 | H9 | 153.6° | 90.0° |
O2 | C8 | C9 | N1 | 27.6° | 90.0° |
C8 | O2 | CU1 | N1 | 0.2° | 90.0° |
C8 | O2 | CU1 | O1 | 80.6° | 90.0° |
O2 | CU1 | N1 | C9 | 15.9° | 90.0° |
O2 | CU1 | N1 | C1 | 165.4° | 90.0° |
O2 | CU1 | N1 | O1 | 164.0° | 90.0° |
O2 | CU1 | O1 | C7 | 73.5° | 90.0° |
C10 | C9 | H9 | N1 | 118.2° | 90.0° |
C9 | C10 | C11 | H101 | 120.9° | 90.0° |
C9 | C10 | C11 | H102 | 120.9° | 90.0° |
C9 | C10 | H101 | H102 | 117.2° | 90.0° |
C9 | C10 | C11 | C12 | 110.3° | 90.0° |
C9 | C10 | C11 | C16 | 70.2° | 90.0° |
C10 | C9 | N1 | C1 | 94.3° | 90.0° |
C10 | C9 | N1 | CU1 | 84.5° | 90.0° |
H9 | C9 | C10 | C11 | 56.4° | 90.0° |
H9 | C9 | C10 | H101 | 177.3° | 90.0° |
H9 | C9 | C10 | H102 | 64.5° | 90.0° |
H9 | C9 | N1 | C1 | 26.4° | 90.0° |
H9 | C9 | N1 | CU1 | 154.8° | 90.0° |
N1 | C9 | C10 | C11 | 65.0° | 90.0° |
N1 | C9 | C10 | H101 | 55.9° | 90.0° |
N1 | C9 | C10 | H102 | 174.1° | 90.0° |
C9 | N1 | C1 | CU1 | 178.7° | 90.0° |
C9 | N1 | CU1 | O1 | 179.9° | 90.0° |
C9 | N1 | C1 | C2 | 175.4° | 90.0° |
C9 | N1 | C1 | H1 | 4.6° | 90.0° |
C11 | C10 | H101 | H102 | 117.2° | 90.0° |
C10 | C11 | C12 | C16 | 179.6° | 90.0° |
C10 | C11 | C16 | H16 | 0.1° | 90.0° |
C10 | C11 | C16 | C15 | 179.9° | 90.0° |
C10 | C11 | C12 | C13 | 179.5° | 90.0° |
C10 | C11 | C12 | H12 | 0.6° | 90.0° |
H101 | C10 | C11 | C12 | 10.7° | 90.0° |
H101 | C10 | C11 | C16 | 168.9° | 90.0° |
H102 | C10 | C11 | C12 | 128.9° | 90.0° |
H102 | C10 | C11 | C16 | 50.7° | 90.0° |
C12 | C11 | C16 | H16 | 179.4° | 90.0° |
C12 | C11 | C16 | C15 | 0.5° | 90.0° |
C11 | C12 | C13 | C14 | 1.5° | 90.0° |
C11 | C12 | C13 | H13 | 178.6° | 90.0° |
C11 | C12 | C13 | H12 | 180.0° | 90.0° |
C11 | C16 | H16 | C15 | 180.0° | 90.0° |
C11 | C16 | C15 | C14 | 0.6° | 90.0° |
C11 | C16 | C15 | H15 | 179.4° | 90.0° |
C16 | C11 | C12 | C13 | 1.0° | 90.0° |
C16 | C11 | C12 | H12 | 179.0° | 90.0° |
H16 | C16 | C15 | C14 | 179.4° | 90.0° |
H16 | C16 | C15 | H15 | 0.6° | 90.0° |
C16 | C15 | C14 | H15 | 180.0° | 90.0° |
C16 | C15 | C14 | H14 | 178.8° | 90.0° |
C16 | C15 | C14 | C13 | 1.1° | 90.0° |
C15 | C14 | H14 | C13 | 180.0° | 90.0° |
C15 | C14 | C13 | H13 | 178.5° | 90.0° |
C15 | C14 | C13 | C12 | 1.6° | 90.0° |
H15 | C15 | C14 | H14 | 1.2° | 90.0° |
H15 | C15 | C14 | C13 | 178.8° | 90.0° |
H14 | C14 | C13 | H13 | 1.6° | 90.0° |
H14 | C14 | C13 | C12 | 178.4° | 90.0° |
C14 | C13 | H13 | C12 | 180.0° | 90.0° |
C14 | C13 | C12 | H12 | 178.5° | 90.0° |
H13 | C13 | C12 | H12 | 1.5° | 90.0° |
C1 | N1 | CU1 | O1 | 1.4° | 90.0° |
N1 | C1 | C2 | H1 | 180.0° | 90.0° |
N1 | C1 | C2 | C3 | 174.1° | 90.0° |
N1 | C1 | C2 | C7 | 4.7° | 90.0° |
CU1 | N1 | C1 | C2 | 5.9° | 90.0° |
CU1 | N1 | C1 | H1 | 174.1° | 90.0° |
N1 | CU1 | O1 | C7 | 4.7° | 90.0° |
CU1 | O1 | C7 | C2 | 6.9° | 90.0° |
CU1 | O1 | C7 | C6 | 175.4° | 90.0° |
C1 | C2 | C3 | C7 | 178.9° | 90.0° |
C1 | C2 | C7 | O1 | 2.8° | 90.0° |
C1 | C2 | C7 | C6 | 179.5° | 90.0° |
C1 | C2 | C3 | C4 | 178.9° | 90.0° |
C1 | C2 | C3 | H3 | 1.0° | 90.0° |
H1 | C1 | C2 | C3 | 5.9° | 90.0° |
H1 | C1 | C2 | C7 | 175.3° | 90.0° |
C3 | C2 | C7 | O1 | 178.4° | 90.0° |
C3 | C2 | C7 | C6 | 0.8° | 90.0° |
C2 | C3 | C4 | C5 | 0.0° | 90.0° |
C2 | C3 | C4 | H4 | 180.0° | 90.0° |
C2 | C3 | C4 | H3 | 180.0° | 90.0° |
C2 | C7 | O1 | C6 | 177.7° | 90.0° |
C2 | C7 | C6 | H6 | 178.6° | 90.0° |
C2 | C7 | C6 | C5 | 1.5° | 90.0° |
C7 | C2 | C3 | C4 | 0.1° | 90.0° |
C7 | C2 | C3 | H3 | 179.9° | 90.0° |
O1 | C7 | C6 | H6 | 0.8° | 90.0° |
O1 | C7 | C6 | C5 | 179.2° | 90.0° |
C7 | C6 | H6 | C5 | 180.0° | 90.0° |
C7 | C6 | C5 | H5 | 178.6° | 90.0° |
C7 | C6 | C5 | C4 | 1.4° | 90.0° |
H6 | C6 | C5 | H5 | 1.4° | 90.0° |
H6 | C6 | C5 | C4 | 178.6° | 90.0° |
C6 | C5 | H5 | C4 | 180.0° | 90.0° |
C6 | C5 | C4 | H4 | 179.4° | 90.0° |
C6 | C5 | C4 | C3 | 0.6° | 90.0° |
H5 | C5 | C4 | H4 | 0.7° | 90.0° |
H5 | C5 | C4 | C3 | 179.3° | 90.0° |
C5 | C4 | H4 | C3 | 180.0° | 90.0° |
C5 | C4 | C3 | H3 | 180.0° | 90.0° |
H4 | C4 | C3 | H3 | 0.0° | 90.0° |