0TE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CU1 | sing | 1.86Å | 2.31Å | |
| C1 | C2 | doub | 1.35Å | 1.43Å | |
| C1 | N1 | sing | 1.36Å | 1.40Å | |
| C2 | C3 | sing | 1.41Å | 1.41Å | |
| CU1 | N1 | sing | 1.59Å | 2.11Å | |
| CU1 | S1 | sing | 1.93Å | 2.23Å | |
| CU1 | N3 | sing | 1.64Å | 2.00Å | |
| N1 | C5 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.35Å | 1.45Å | |
| S1 | C12 | sing | 1.79Å | 1.75Å | |
| C5 | C4 | sing | 1.42Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.52Å | |
| N3 | C6 | sing | 1.40Å | 1.38Å | |
| N3 | N4 | sing | 1.39Å | 1.46Å | |
| C12 | N4 | doub | 1.34Å | 1.25Å | |
| C12 | S2 | sing | 1.76Å | 1.83Å | |
| C6 | C7 | sing | 1.46Å | 1.53Å | |
| S2 | C13 | sing | 1.81Å | 1.82Å | |
| C8 | C7 | doub | 1.40Å | 1.45Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.34Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CU1 | N1 | 97.5° | 114.9° |
| CL1 | CU1 | S1 | 97.2° | 115.1° |
| CL1 | CU1 | N3 | 178.0° | 116.1° |
| C2 | C1 | N1 | 117.3° | 120.5° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C2 | C1 | H1 | 121.4° | 119.7° |
| C1 | C2 | H2 | 120.9° | 120.0° |
| C1 | N1 | CU1 | 121.2° | 134.1° |
| C1 | N1 | C5 | 126.9° | 121.2° |
| N1 | C1 | H1 | 121.4° | 119.8° |
| C2 | C3 | C4 | 123.6° | 120.3° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | H3 | 118.2° | 119.8° |
| N1 | CU1 | S1 | 165.3° | 111.3° |
| N1 | CU1 | N3 | 80.5° | 100.4° |
| CU1 | N1 | C5 | 111.9° | 104.7° |
| S1 | CU1 | N3 | 84.8° | 96.9° |
| CU1 | S1 | C12 | 97.1° | 92.2° |
| CU1 | N3 | C6 | 119.5° | 102.0° |
| CU1 | N3 | N4 | 119.3° | 106.1° |
| N1 | C5 | C4 | 116.5° | 117.7° |
| N1 | C5 | C6 | 116.3° | 113.0° |
| C3 | C4 | C5 | 117.4° | 119.8° |
| C4 | C3 | H3 | 118.2° | 119.8° |
| C3 | C4 | H4 | 121.3° | 120.1° |
| S1 | C12 | N4 | 125.7° | 107.3° |
| S1 | C12 | S2 | 119.7° | 126.2° |
| C4 | C5 | C6 | 127.2° | 129.3° |
| C5 | C4 | H4 | 121.3° | 120.1° |
| C5 | C6 | N3 | 111.8° | 113.0° |
| C5 | C6 | C7 | 126.2° | 123.5° |
| C6 | N3 | N4 | 121.2° | 151.5° |
| N3 | C6 | C7 | 121.9° | 123.5° |
| N3 | N4 | C12 | 113.2° | 122.6° |
| N4 | C12 | S2 | 114.7° | 126.5° |
| C12 | S2 | C13 | 102.2° | 103.0° |
| C6 | C7 | C8 | 121.6° | 119.8° |
| C6 | C7 | N2 | 116.4° | 119.8° |
| S2 | C13 | H9 | 109.5° | 109.5° |
| S2 | C13 | H10 | 109.4° | 109.4° |
| S2 | C13 | H11 | 109.5° | 109.5° |
| C7 | C8 | C9 | 113.8° | 119.0° |
| C8 | C7 | N2 | 121.9° | 120.4° |
| C7 | C8 | H5 | 123.1° | 120.5° |
| C8 | C9 | C10 | 125.8° | 118.6° |
| C9 | C8 | H5 | 123.1° | 120.5° |
| C8 | C9 | H6 | 117.1° | 120.7° |
| C7 | N2 | C11 | 121.0° | 121.5° |
| C9 | C10 | C11 | 117.8° | 119.5° |
| C10 | C9 | H6 | 117.1° | 120.7° |
| C9 | C10 | H7 | 121.1° | 120.3° |
| N2 | C11 | C10 | 119.7° | 121.0° |
| N2 | C11 | H8 | 120.1° | 119.6° |
| C11 | C10 | H7 | 121.1° | 120.2° |
| C10 | C11 | H8 | 120.2° | 119.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CU1 | N1 | C1 | 0.4° | 74.5° |
| CL1 | CU1 | N1 | S1 | 178.0° | 133.0° |
| CL1 | CU1 | N1 | N3 | 179.3° | 125.3° |
| CL1 | CU1 | S1 | N3 | 179.3° | 123.1° |
| CL1 | CU1 | N1 | C5 | 179.6° | 103.9° |
| CL1 | CU1 | S1 | C12 | 179.5° | 91.1° |
| CL1 | CU1 | N3 | C6 | 20.0° | 99.2° |
| CL1 | CU1 | N3 | N4 | 160.7° | 85.7° |
| C2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N1 | CU1 | 179.7° | 173.0° |
| C2 | C1 | N1 | C5 | 0.2° | 5.2° |
| C1 | C2 | C3 | C4 | 0.3° | 2.6° |
| C1 | C2 | C3 | H3 | 179.8° | 177.4° |
| N1 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | N1 | CU1 | C5 | 179.9° | 178.4° |
| C1 | N1 | CU1 | S1 | 178.4° | 58.5° |
| C1 | N1 | CU1 | N3 | 179.8° | 160.2° |
| C1 | N1 | C5 | C4 | 0.2° | 7.6° |
| C1 | N1 | C5 | C6 | 179.8° | 170.9° |
| N1 | C1 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| N1 | CU1 | S1 | N3 | 1.3° | 104.0° |
| N1 | CU1 | S1 | C12 | 1.4° | 136.0° |
| CU1 | N1 | C5 | C4 | 179.7° | 171.1° |
| CU1 | N1 | C5 | C6 | 0.1° | 10.5° |
| N1 | CU1 | N3 | C6 | 0.8° | 25.3° |
| N1 | CU1 | N3 | N4 | 179.8° | 149.8° |
| CU1 | N1 | C1 | H1 | 0.2° | 6.8° |
| S1 | CU1 | N1 | C5 | 1.6° | 123.2° |
| S1 | CU1 | N3 | C6 | 179.6° | 138.5° |
| S1 | CU1 | N3 | N4 | 0.2° | 36.6° |
| CU1 | S1 | C12 | N4 | 0.1° | 20.9° |
| CU1 | S1 | C12 | S2 | 179.8° | 159.9° |
| N3 | CU1 | N1 | C5 | 0.3° | 21.4° |
| N3 | CU1 | S1 | C12 | 0.1° | 31.9° |
| CU1 | N3 | C6 | C5 | 1.0° | 21.5° |
| CU1 | N3 | C6 | N4 | 179.4° | 170.1° |
| CU1 | N3 | N4 | C12 | 0.1° | 28.0° |
| CU1 | N3 | C6 | C7 | 179.9° | 158.6° |
| N1 | C5 | C4 | C3 | 0.3° | 4.9° |
| N1 | C5 | C4 | C6 | 179.5° | 178.2° |
| N1 | C5 | C6 | N3 | 0.7° | 8.0° |
| N1 | C5 | C6 | C7 | 179.8° | 172.1° |
| C5 | N1 | C1 | H1 | 179.8° | 175.1° |
| N1 | C5 | C4 | H4 | 179.7° | 175.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 173.3° |
| C4 | C3 | C2 | H2 | 179.7° | 177.4° |
| S1 | C12 | N4 | N3 | 0.0° | 1.3° |
| S1 | C12 | N4 | S2 | 179.7° | 179.2° |
| S1 | C12 | S2 | C13 | 178.7° | 180.0° |
| C4 | C5 | C6 | N3 | 179.8° | 170.3° |
| C4 | C5 | C6 | C7 | 0.7° | 9.7° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C5 | C6 | N3 | C7 | 179.1° | 180.0° |
| C5 | C6 | N3 | N4 | 179.6° | 148.6° |
| C5 | C6 | C7 | C8 | 132.5° | 180.0° |
| C5 | C6 | C7 | N2 | 48.0° | 0.0° |
| C6 | C5 | C4 | H4 | 0.2° | 6.8° |
| C6 | N3 | N4 | C12 | 179.5° | 141.9° |
| N3 | C6 | C7 | C8 | 48.5° | 0.0° |
| N3 | C6 | C7 | N2 | 131.0° | 179.9° |
| N3 | N4 | C12 | S2 | 179.7° | 177.9° |
| N4 | N3 | C6 | C7 | 0.5° | 31.4° |
| N4 | C12 | S2 | C13 | 1.0° | 0.9° |
| C12 | S2 | C13 | H9 | 180.0° | 180.0° |
| C12 | S2 | C13 | H10 | 60.0° | 60.0° |
| C12 | S2 | C13 | H11 | 60.0° | 60.0° |
| C6 | C7 | C8 | N2 | 179.5° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C6 | C7 | N2 | C11 | 179.4° | 180.0° |
| C6 | C7 | C8 | H5 | 0.6° | 0.0° |
| S2 | C13 | H9 | H10 | 120.0° | 120.0° |
| S2 | C13 | H9 | H11 | 120.0° | 120.1° |
| S2 | C13 | H10 | H11 | 120.0° | 120.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C8 | C7 | N2 | C11 | 0.1° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | N2 | 0.1° | 0.1° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C8 | C9 | C10 | H7 | 179.9° | 180.0° |
| C7 | N2 | C11 | C10 | 0.0° | 0.0° |
| N2 | C7 | C8 | H5 | 179.9° | 180.0° |
| C7 | N2 | C11 | H8 | 179.9° | 179.9° |
| C9 | C10 | C11 | N2 | 0.1° | 0.1° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| N2 | C11 | C10 | H8 | 180.0° | 180.0° |
| N2 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H6 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.2° |
| H2 | C2 | C3 | H3 | 0.2° | 2.5° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.0° |
| H6 | C9 | C10 | H7 | 0.0° | 0.1° |
| H7 | C10 | C11 | H8 | 0.0° | 0.0° |
| H9 | C13 | H10 | H11 | 120.0° | 120.0° |
