JI6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 0.00Å | 1.24Å | |
O4 | C10 | sing | 0.00Å | 1.48Å | |
C10 | C11 | sing | 0.00Å | 1.58Å | |
C10 | C9 | sing | 0.00Å | 1.57Å | |
C1 | O2 | sing | 0.00Å | 1.35Å | |
C1 | C9 | sing | 0.00Å | 1.52Å | |
O2 | CU | sing | 0.00Å | 2.03Å | |
C9 | N1 | sing | 0.00Å | 1.49Å | |
N1 | CU | sing | 0.00Å | 1.98Å | |
N1 | C8 | doub | 0.00Å | 1.28Å | |
CU | O3 | sing | 0.00Å | 1.99Å | |
C8 | C7 | sing | 0.00Å | 1.50Å | |
O3 | C2 | sing | 0.00Å | 1.37Å | |
C7 | C2 | sing | 0.00Å | 1.42Å | Aromatic |
C7 | C6 | doub | 0.00Å | 1.43Å | Aromatic |
C2 | C3 | doub | 0.00Å | 1.43Å | Aromatic |
C6 | C5 | sing | 0.00Å | 1.44Å | Aromatic |
C3 | C4 | sing | 0.00Å | 1.44Å | Aromatic |
C5 | C4 | doub | 0.00Å | 1.44Å | Aromatic |
C3 | H1 | sing | 0.00Å | 1.08Å | |
C4 | H2 | sing | 0.00Å | 1.08Å | |
O4 | H3 | sing | 0.00Å | 0.95Å | |
C5 | H4 | sing | 0.00Å | 1.08Å | |
C6 | H5 | sing | 0.00Å | 1.08Å | |
C11 | H6 | sing | 0.00Å | 1.10Å | |
C11 | H7 | sing | 0.00Å | 1.10Å | |
C11 | H8 | sing | 0.00Å | 1.10Å | |
C10 | H9 | sing | 0.00Å | 1.10Å | |
C8 | H10 | sing | 0.00Å | 1.08Å | |
C9 | H11 | sing | 0.00Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 121.6° | 90.0° |
O1 | C1 | C9 | 119.2° | 90.0° |
O4 | C10 | C11 | 109.7° | 90.0° |
O4 | C10 | C9 | 106.5° | 90.0° |
C10 | O4 | H3 | 109.5° | 90.0° |
O4 | C10 | H9 | 110.5° | 90.0° |
C11 | C10 | C9 | 111.9° | 90.0° |
C10 | C11 | H6 | 109.5° | 90.0° |
C10 | C11 | H7 | 109.5° | 90.0° |
C10 | C11 | H8 | 109.5° | 90.0° |
C11 | C10 | H9 | 109.0° | 90.0° |
C10 | C9 | C1 | 106.1° | 90.0° |
C10 | C9 | N1 | 111.0° | 90.0° |
C9 | C10 | H9 | 109.2° | 90.0° |
C10 | C9 | H11 | 110.1° | 90.0° |
O2 | C1 | C9 | 119.2° | 90.0° |
C1 | O2 | CU | 113.7° | 90.0° |
C1 | C9 | N1 | 107.7° | 90.0° |
C1 | C9 | H11 | 110.7° | 90.0° |
O2 | CU | N1 | 82.7° | 90.0° |
O2 | CU | O3 | 172.6° | 90.0° |
C9 | N1 | CU | 116.0° | 90.0° |
C9 | N1 | C8 | 116.8° | 90.0° |
N1 | C9 | H11 | 111.2° | 90.0° |
CU | N1 | C8 | 123.9° | 90.0° |
N1 | CU | O3 | 91.8° | 90.0° |
N1 | C8 | C7 | 123.8° | 90.0° |
N1 | C8 | H10 | 118.1° | 90.0° |
CU | O3 | C2 | 122.4° | 90.0° |
C8 | C7 | C2 | 124.6° | 90.0° |
C8 | C7 | C6 | 114.9° | 90.0° |
C7 | C8 | H10 | 118.1° | 90.0° |
O3 | C2 | C7 | 122.9° | 90.0° |
O3 | C2 | C3 | 116.1° | 90.0° |
C2 | C7 | C6 | 120.5° | 90.0° |
C7 | C2 | C3 | 121.0° | 90.0° |
C7 | C6 | C5 | 119.8° | 90.0° |
C7 | C6 | H5 | 120.1° | 90.0° |
C2 | C3 | C4 | 118.3° | 90.0° |
C2 | C3 | H1 | 120.9° | 90.0° |
C6 | C5 | C4 | 118.7° | 90.0° |
C6 | C5 | H4 | 120.6° | 90.0° |
C5 | C6 | H5 | 120.1° | 90.0° |
C3 | C4 | C5 | 121.7° | 90.0° |
C4 | C3 | H1 | 120.9° | 90.0° |
C3 | C4 | H2 | 119.1° | 90.0° |
C5 | C4 | H2 | 119.2° | 90.0° |
C4 | C5 | H4 | 120.6° | 90.0° |
H6 | C11 | H7 | 109.5° | 90.0° |
H6 | C11 | H8 | 109.4° | 90.0° |
H7 | C11 | H8 | 109.5° | 90.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C9 | C10 | 68.4° | 90.0° |
O1 | C1 | O2 | C9 | 179.5° | 90.0° |
O1 | C1 | O2 | CU | 177.8° | 90.0° |
O1 | C1 | C9 | N1 | 172.8° | 90.0° |
O1 | C1 | C9 | H11 | 51.0° | 90.0° |
O4 | C10 | C11 | C9 | 118.0° | 90.0° |
O4 | C10 | C11 | H9 | 121.2° | 90.0° |
O4 | C10 | C9 | H9 | 119.3° | 90.0° |
O4 | C10 | C9 | C1 | 55.2° | 90.0° |
O4 | C10 | C9 | N1 | 61.5° | 90.0° |
O4 | C10 | C11 | H6 | 180.0° | 90.0° |
O4 | C10 | C11 | H7 | 60.0° | 90.0° |
O4 | C10 | C11 | H8 | 60.0° | 90.0° |
O4 | C10 | C9 | H11 | 175.0° | 90.0° |
C11 | C10 | C9 | H9 | 120.8° | 90.0° |
C11 | C10 | C9 | C1 | 175.1° | 90.0° |
C11 | C10 | C9 | N1 | 58.4° | 90.0° |
C11 | C10 | O4 | H3 | 180.0° | 90.0° |
C10 | C11 | H6 | H7 | 120.0° | 90.0° |
C10 | C11 | H6 | H8 | 120.0° | 90.0° |
C10 | C11 | H7 | H8 | 120.0° | 90.0° |
C11 | C10 | C9 | H11 | 65.1° | 90.0° |
C10 | C9 | C1 | O2 | 111.1° | 90.0° |
C10 | C9 | C1 | N1 | 118.9° | 90.0° |
C10 | C9 | C1 | H11 | 119.4° | 90.0° |
C10 | C9 | N1 | H11 | 122.8° | 90.0° |
C10 | C9 | N1 | CU | 106.3° | 90.0° |
C10 | C9 | N1 | C8 | 93.3° | 90.0° |
C9 | C10 | O4 | H3 | 58.8° | 90.0° |
C9 | C10 | C11 | H6 | 62.0° | 90.0° |
C9 | C10 | C11 | H7 | 58.0° | 90.0° |
C9 | C10 | C11 | H8 | 178.0° | 90.0° |
O2 | C1 | C9 | N1 | 7.8° | 90.0° |
C1 | O2 | CU | N1 | 2.2° | 90.0° |
C1 | O2 | CU | O3 | 40.0° | 90.0° |
O2 | C1 | C9 | H11 | 129.5° | 90.0° |
C9 | C1 | O2 | CU | 2.7° | 90.0° |
C1 | C9 | N1 | H11 | 121.5° | 90.0° |
C1 | C9 | N1 | CU | 9.3° | 90.0° |
C1 | C9 | N1 | C8 | 151.0° | 90.0° |
C1 | C9 | C10 | H9 | 64.1° | 90.0° |
O2 | CU | N1 | C9 | 6.8° | 90.0° |
O2 | CU | N1 | O3 | 175.1° | 90.0° |
O2 | CU | N1 | C8 | 152.0° | 90.0° |
O2 | CU | O3 | C2 | 73.9° | 90.0° |
C9 | N1 | CU | C8 | 158.8° | 90.0° |
C9 | N1 | CU | O3 | 168.3° | 90.0° |
C9 | N1 | C8 | C7 | 179.5° | 90.0° |
N1 | C9 | C10 | H9 | 179.2° | 90.0° |
C9 | N1 | C8 | H10 | 0.5° | 90.0° |
CU | N1 | C8 | C7 | 21.8° | 90.0° |
N1 | CU | O3 | C2 | 32.1° | 90.0° |
CU | N1 | C8 | H10 | 158.2° | 90.0° |
CU | N1 | C9 | H11 | 130.8° | 90.0° |
C8 | N1 | CU | O3 | 32.9° | 90.0° |
N1 | C8 | C7 | H10 | 180.0° | 90.0° |
N1 | C8 | C7 | C2 | 1.3° | 90.0° |
N1 | C8 | C7 | C6 | 178.0° | 90.0° |
C8 | N1 | C9 | H11 | 29.6° | 90.0° |
CU | O3 | C2 | C7 | 21.0° | 90.0° |
CU | O3 | C2 | C3 | 157.7° | 90.0° |
C8 | C7 | C2 | O3 | 1.4° | 90.0° |
C8 | C7 | C2 | C6 | 179.2° | 90.0° |
C8 | C7 | C2 | C3 | 179.9° | 90.0° |
C8 | C7 | C6 | C5 | 179.7° | 90.0° |
C8 | C7 | C6 | H5 | 0.3° | 90.0° |
O3 | C2 | C7 | C3 | 178.7° | 90.0° |
O3 | C2 | C7 | C6 | 177.8° | 90.0° |
O3 | C2 | C3 | C4 | 178.2° | 90.0° |
O3 | C2 | C3 | H1 | 1.8° | 90.0° |
C2 | C7 | C6 | C5 | 0.4° | 90.0° |
C7 | C2 | C3 | C4 | 0.6° | 90.0° |
C7 | C2 | C3 | H1 | 179.4° | 90.0° |
C2 | C7 | C6 | H5 | 179.6° | 90.0° |
C2 | C7 | C8 | H10 | 178.7° | 90.0° |
C6 | C7 | C2 | C3 | 0.9° | 90.0° |
C7 | C6 | C5 | H5 | 180.0° | 90.0° |
C7 | C6 | C5 | C4 | 0.4° | 90.0° |
C7 | C6 | C5 | H4 | 179.6° | 90.0° |
C6 | C7 | C8 | H10 | 2.0° | 90.0° |
C2 | C3 | C4 | H1 | 180.0° | 90.0° |
C2 | C3 | C4 | C5 | 0.2° | 90.0° |
C2 | C3 | C4 | H2 | 179.8° | 90.0° |
C6 | C5 | C4 | C3 | 0.7° | 90.0° |
C6 | C5 | C4 | H4 | 180.0° | 90.0° |
C6 | C5 | C4 | H2 | 179.3° | 90.0° |
C3 | C4 | C5 | H2 | 180.0° | 90.0° |
C3 | C4 | C5 | H4 | 179.4° | 90.0° |
C5 | C4 | C3 | H1 | 179.8° | 90.0° |
C4 | C5 | C6 | H5 | 179.6° | 90.0° |
H1 | C3 | C4 | H2 | 0.2° | 90.0° |
H2 | C4 | C5 | H4 | 0.7° | 90.0° |
H3 | O4 | C10 | H9 | 59.7° | 90.0° |
H4 | C5 | C6 | H5 | 0.4° | 90.0° |
H6 | C11 | H7 | H8 | 120.0° | 90.0° |
H6 | C11 | C10 | H9 | 58.8° | 90.0° |
H7 | C11 | C10 | H9 | 178.8° | 90.0° |
H8 | C11 | C10 | H9 | 61.2° | 90.0° |
H9 | C10 | C9 | H11 | 55.7° | 90.0° |