2CU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.24Å | |
| N02 | C03 | sing | 1.47Å | 1.40Å | |
| N02 | C07 | sing | 1.47Å | 1.40Å | |
| C03 | C04 | sing | 1.53Å | 1.50Å | |
| C04 | N05 | sing | 1.47Å | 1.39Å | |
| C07 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | N05 | sing | 1.47Å | 1.38Å | |
| N05 | C08 | sing | 1.35Å | 1.47Å | |
| C08 | O09 | doub | 1.21Å | 1.22Å | |
| C08 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O11 | sing | 1.43Å | 1.40Å | |
| O11 | C12 | sing | 1.36Å | 1.39Å | |
| N23 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N23 | C22 | sing | 1.34Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| S21 | C22 | sing | 1.76Å | 1.68Å | Aromatic |
| S21 | C20 | sing | 1.75Å | 1.67Å | Aromatic |
| C22 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.73Å | |
| C13 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.49Å | |
| C28 | C27 | sing | 1.53Å | 1.49Å | |
| C29 | C27 | sing | 1.53Å | 1.49Å | |
| N26 | C27 | sing | 1.47Å | 1.44Å | |
| N26 | C24 | sing | 1.35Å | 1.45Å | |
| C17 | C15 | sing | 1.42Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.45Å | 1.52Å | Aromatic |
| C20 | C24 | sing | 1.41Å | 1.51Å | |
| C20 | C18 | doub | 1.36Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| C18 | N19 | sing | 1.39Å | 1.44Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N26 | H20 | sing | 0.97Å | 1.00Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 111.6° | 111.0° |
| C01 | N02 | C07 | 111.7° | 111.0° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| C03 | N02 | C07 | 111.0° | 111.3° |
| N02 | C03 | C04 | 111.6° | 109.4° |
| N02 | C03 | H10 | 108.9° | 109.5° |
| N02 | C03 | H11 | 108.9° | 109.5° |
| N02 | C07 | C06 | 110.0° | 109.3° |
| N02 | C07 | H16 | 109.4° | 109.5° |
| N02 | C07 | H17 | 109.3° | 109.5° |
| C03 | C04 | N05 | 114.2° | 108.5° |
| C04 | C03 | H10 | 108.9° | 109.5° |
| C04 | C03 | H11 | 108.9° | 109.5° |
| C03 | C04 | H12 | 108.3° | 109.7° |
| C03 | C04 | H13 | 108.3° | 109.6° |
| C04 | N05 | C06 | 113.9° | 118.3° |
| C04 | N05 | C08 | 121.5° | 120.9° |
| N05 | C04 | H12 | 108.3° | 109.6° |
| N05 | C04 | H13 | 108.3° | 109.6° |
| C07 | C06 | N05 | 113.3° | 108.5° |
| C07 | C06 | H14 | 108.5° | 109.6° |
| C07 | C06 | H15 | 108.5° | 109.8° |
| C06 | C07 | H16 | 109.3° | 109.5° |
| C06 | C07 | H17 | 109.3° | 109.5° |
| C06 | N05 | C08 | 124.6° | 120.9° |
| N05 | C06 | H14 | 108.5° | 109.6° |
| N05 | C06 | H15 | 108.5° | 109.6° |
| N05 | C08 | O09 | 119.7° | 120.0° |
| N05 | C08 | C10 | 123.2° | 120.0° |
| O09 | C08 | C10 | 117.1° | 120.0° |
| C08 | C10 | O11 | 117.1° | 109.5° |
| C08 | C10 | H4 | 107.5° | 109.4° |
| C08 | C10 | H5 | 107.5° | 109.5° |
| C10 | O11 | C12 | 118.9° | 117.0° |
| O11 | C10 | H4 | 107.5° | 109.4° |
| O11 | C10 | H5 | 107.5° | 109.5° |
| O11 | C12 | N23 | 120.6° | 119.5° |
| O11 | C12 | C13 | 120.3° | 119.5° |
| C12 | N23 | C22 | 121.9° | 122.0° |
| N23 | C12 | C13 | 119.0° | 121.0° |
| N23 | C22 | S21 | 131.3° | 129.8° |
| N23 | C22 | C17 | 121.9° | 120.1° |
| C12 | C13 | CL1 | 117.3° | 120.3° |
| C12 | C13 | C15 | 121.9° | 119.5° |
| C22 | S21 | C20 | 100.4° | 92.5° |
| S21 | C22 | C17 | 106.8° | 110.1° |
| S21 | C20 | C24 | 125.3° | 124.5° |
| S21 | C20 | C18 | 109.2° | 111.0° |
| C22 | C17 | C15 | 117.9° | 118.5° |
| C22 | C17 | C18 | 114.6° | 112.3° |
| CL1 | C13 | C15 | 120.8° | 120.3° |
| C13 | C15 | C17 | 117.4° | 119.0° |
| C13 | C15 | C16 | 119.4° | 120.5° |
| C29 | C28 | C27 | 60.0° | 60.0° |
| C28 | C29 | C27 | 60.1° | 60.0° |
| C29 | C28 | H22 | 120.0° | 117.5° |
| C29 | C28 | H23 | 120.0° | 117.5° |
| C28 | C29 | H24 | 120.0° | 117.5° |
| C28 | C29 | H25 | 120.0° | 117.5° |
| C28 | C27 | C29 | 59.9° | 60.1° |
| C28 | C27 | N26 | 115.7° | 117.5° |
| C28 | C27 | H21 | 117.1° | 117.5° |
| C27 | C28 | H22 | 120.0° | 117.6° |
| C27 | C28 | H23 | 120.0° | 117.5° |
| C29 | C27 | N26 | 116.0° | 117.5° |
| C29 | C27 | H21 | 117.1° | 117.5° |
| C27 | C29 | H24 | 120.0° | 117.5° |
| C27 | C29 | H25 | 120.0° | 117.5° |
| C27 | N26 | C24 | 120.1° | 120.0° |
| C27 | N26 | H20 | 120.0° | 120.0° |
| N26 | C27 | H21 | 118.1° | 115.5° |
| N26 | C24 | C20 | 119.9° | 120.0° |
| N26 | C24 | O25 | 120.0° | 120.0° |
| C24 | N26 | H20 | 120.0° | 120.0° |
| C15 | C17 | C18 | 127.5° | 129.2° |
| C17 | C15 | C16 | 123.3° | 120.5° |
| C17 | C18 | C20 | 109.0° | 114.1° |
| C17 | C18 | N19 | 128.9° | 122.9° |
| C24 | C20 | C18 | 125.5° | 124.5° |
| C20 | C24 | O25 | 120.1° | 120.0° |
| C20 | C18 | N19 | 122.2° | 122.9° |
| C15 | C16 | H1 | 109.5° | 109.5° |
| C15 | C16 | H2 | 109.5° | 109.5° |
| C15 | C16 | H3 | 109.5° | 109.5° |
| C18 | N19 | H18 | 109.5° | 119.9° |
| C18 | N19 | H19 | 109.5° | 120.0° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H1 | C16 | H3 | 109.4° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.6° |
| H12 | C04 | H13 | 109.5° | 109.8° |
| H14 | C06 | H15 | 109.5° | 109.6° |
| H16 | C07 | H17 | 109.4° | 109.5° |
| H18 | N19 | H19 | 109.5° | 120.1° |
| H22 | C28 | H23 | 109.5° | 115.6° |
| H24 | C29 | H25 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C07 | 125.2° | 124.2° |
| C01 | N02 | C03 | C04 | 179.7° | 172.7° |
| C01 | N02 | C07 | C06 | 177.1° | 172.7° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 120.1° |
| N02 | C01 | H7 | H8 | 120.0° | 120.1° |
| C01 | N02 | C03 | H10 | 60.0° | 67.3° |
| C01 | N02 | C03 | H11 | 59.4° | 52.8° |
| C01 | N02 | C07 | H16 | 57.0° | 52.8° |
| C01 | N02 | C07 | H17 | 62.8° | 67.3° |
| N02 | C03 | C04 | H10 | 120.3° | 119.9° |
| N02 | C03 | C04 | H11 | 120.3° | 119.9° |
| N02 | C03 | C04 | N05 | 48.6° | 53.8° |
| C03 | N02 | C07 | C06 | 57.7° | 63.1° |
| C03 | N02 | C01 | H6 | 180.0° | 60.1° |
| C03 | N02 | C01 | H7 | 60.0° | 180.0° |
| C03 | N02 | C01 | H8 | 60.0° | 60.0° |
| N02 | C03 | H10 | H11 | 119.0° | 120.1° |
| N02 | C03 | C04 | H12 | 169.3° | 173.5° |
| N02 | C03 | C04 | H13 | 72.1° | 65.9° |
| C03 | N02 | C07 | H16 | 177.8° | 177.0° |
| C03 | N02 | C07 | H17 | 62.4° | 56.9° |
| C07 | N02 | C03 | C04 | 55.1° | 63.1° |
| N02 | C07 | C06 | H16 | 120.1° | 119.9° |
| N02 | C07 | C06 | H17 | 120.1° | 119.9° |
| N02 | C07 | C06 | N05 | 54.7° | 53.8° |
| C07 | N02 | C01 | H6 | 55.1° | 64.3° |
| C07 | N02 | C01 | H7 | 175.1° | 55.7° |
| C07 | N02 | C01 | H8 | 64.9° | 175.7° |
| C07 | N02 | C03 | H10 | 65.2° | 56.9° |
| C07 | N02 | C03 | H11 | 175.4° | 177.0° |
| N02 | C07 | C06 | H14 | 65.9° | 173.5° |
| N02 | C07 | C06 | H15 | 175.3° | 66.0° |
| N02 | C07 | H16 | H17 | 119.7° | 120.0° |
| C03 | C04 | N05 | H12 | 120.7° | 119.7° |
| C03 | C04 | N05 | H13 | 120.7° | 119.7° |
| C03 | C04 | N05 | C06 | 45.6° | 51.2° |
| C03 | C04 | N05 | C08 | 135.1° | 128.8° |
| C04 | C03 | H10 | H11 | 119.0° | 120.1° |
| C03 | C04 | H12 | H13 | 117.8° | 120.5° |
| C04 | N05 | C06 | C07 | 48.6° | 51.2° |
| C04 | N05 | C06 | C08 | 179.4° | 180.0° |
| C04 | N05 | C08 | O09 | 0.6° | 0.0° |
| C04 | N05 | C08 | C10 | 179.8° | 180.0° |
| N05 | C04 | C03 | H10 | 71.8° | 66.1° |
| N05 | C04 | C03 | H11 | 168.9° | 173.8° |
| N05 | C04 | H12 | H13 | 117.9° | 120.5° |
| C04 | N05 | C06 | H14 | 71.9° | 170.9° |
| C04 | N05 | C06 | H15 | 169.2° | 68.7° |
| C07 | C06 | N05 | H14 | 120.6° | 119.7° |
| C07 | C06 | N05 | H15 | 120.6° | 119.9° |
| C07 | C06 | N05 | C08 | 132.0° | 128.8° |
| C07 | C06 | H14 | H15 | 118.2° | 120.6° |
| C06 | C07 | H16 | H17 | 119.7° | 120.1° |
| C06 | N05 | C08 | O09 | 179.9° | 180.0° |
| C06 | N05 | C08 | C10 | 0.5° | 0.0° |
| C06 | N05 | C04 | H12 | 166.2° | 170.9° |
| C06 | N05 | C04 | H13 | 75.2° | 68.5° |
| N05 | C06 | H14 | H15 | 118.2° | 120.4° |
| N05 | C06 | C07 | H16 | 174.8° | 173.8° |
| N05 | C06 | C07 | H17 | 65.4° | 66.1° |
| N05 | C08 | O09 | C10 | 179.7° | 180.0° |
| N05 | C08 | C10 | O11 | 125.7° | 180.0° |
| N05 | C08 | C10 | H4 | 113.2° | 60.0° |
| N05 | C08 | C10 | H5 | 4.6° | 60.0° |
| C08 | N05 | C04 | H12 | 14.4° | 9.1° |
| C08 | N05 | C04 | H13 | 104.2° | 111.5° |
| C08 | N05 | C06 | H14 | 107.4° | 9.1° |
| C08 | N05 | C06 | H15 | 11.4° | 111.3° |
| O09 | C08 | C10 | O11 | 53.9° | 0.0° |
| O09 | C08 | C10 | H4 | 67.1° | 120.0° |
| O09 | C08 | C10 | H5 | 175.1° | 120.0° |
| C08 | C10 | O11 | H4 | 121.1° | 120.0° |
| C08 | C10 | O11 | H5 | 121.1° | 120.0° |
| C08 | C10 | O11 | C12 | 160.3° | 180.0° |
| C08 | C10 | H4 | H5 | 116.5° | 120.0° |
| C10 | O11 | C12 | N23 | 63.8° | 0.1° |
| C10 | O11 | C12 | C13 | 116.2° | 180.0° |
| O11 | C10 | H4 | H5 | 116.5° | 120.0° |
| O11 | C12 | N23 | C13 | 180.0° | 179.9° |
| O11 | C12 | N23 | C22 | 180.0° | 179.8° |
| O11 | C12 | C13 | CL1 | 0.0° | 0.1° |
| O11 | C12 | C13 | C15 | 179.9° | 180.0° |
| C12 | O11 | C10 | H4 | 78.6° | 60.0° |
| C12 | O11 | C10 | H5 | 39.2° | 60.0° |
| C12 | N23 | C22 | S21 | 180.0° | 179.8° |
| C12 | N23 | C22 | C17 | 0.1° | 0.1° |
| N23 | C12 | C13 | CL1 | 179.9° | 180.0° |
| N23 | C12 | C13 | C15 | 0.0° | 0.1° |
| C22 | N23 | C12 | C13 | 0.0° | 0.1° |
| N23 | C22 | S21 | C17 | 179.9° | 180.0° |
| N23 | C22 | S21 | C20 | 179.9° | 180.0° |
| N23 | C22 | C17 | C15 | 0.1° | 0.1° |
| N23 | C22 | C17 | C18 | 179.9° | 180.0° |
| C12 | C13 | CL1 | C15 | 179.9° | 180.0° |
| C12 | C13 | C15 | C17 | 0.1° | 0.3° |
| C12 | C13 | C15 | C16 | 180.0° | 180.0° |
| S21 | C22 | C17 | C15 | 180.0° | 180.0° |
| S21 | C22 | C17 | C18 | 0.0° | 0.0° |
| C22 | S21 | C20 | C24 | 180.0° | 180.0° |
| C22 | S21 | C20 | C18 | 0.0° | 0.0° |
| C20 | S21 | C22 | C17 | 0.0° | 0.0° |
| S21 | C20 | C24 | N26 | 8.2° | 0.0° |
| S21 | C20 | C18 | C17 | 0.0° | 0.1° |
| S21 | C20 | C24 | C18 | 179.9° | 179.9° |
| S21 | C20 | C24 | O25 | 172.3° | 179.9° |
| S21 | C20 | C18 | N19 | 180.0° | 180.0° |
| C22 | C17 | C15 | C13 | 0.0° | 0.3° |
| C22 | C17 | C15 | C18 | 180.0° | 179.9° |
| C22 | C17 | C18 | C20 | 0.0° | 0.1° |
| C22 | C17 | C15 | C16 | 180.0° | 180.0° |
| C22 | C17 | C18 | N19 | 180.0° | 180.0° |
| CL1 | C13 | C15 | C17 | 180.0° | 179.8° |
| CL1 | C13 | C15 | C16 | 0.1° | 0.1° |
| C13 | C15 | C17 | C16 | 180.0° | 179.7° |
| C13 | C15 | C17 | C18 | 180.0° | 179.8° |
| C13 | C15 | C16 | H1 | 90.0° | 96.2° |
| C13 | C15 | C16 | H2 | 150.0° | 143.8° |
| C13 | C15 | C16 | H3 | 30.0° | 23.8° |
| C29 | C28 | C27 | H22 | 109.5° | 107.4° |
| C29 | C28 | C27 | H23 | 109.5° | 107.4° |
| C28 | C29 | C27 | H24 | 109.5° | 107.5° |
| C28 | C29 | C27 | H25 | 109.5° | 107.5° |
| C28 | C29 | C27 | N26 | 105.9° | 107.5° |
| C29 | C28 | C27 | H21 | 107.1° | 107.5° |
| C29 | C28 | H22 | H23 | 144.7° | 145.6° |
| C28 | C29 | H24 | H25 | 144.7° | 145.7° |
| C28 | C27 | N26 | H21 | 146.1° | 145.6° |
| C28 | C27 | N26 | C24 | 139.0° | 155.1° |
| C28 | C27 | N26 | H20 | 41.1° | 25.0° |
| C27 | C28 | H22 | H23 | 144.7° | 145.8° |
| C29 | C27 | N26 | H21 | 146.6° | 145.7° |
| C29 | C27 | N26 | C24 | 153.7° | 136.2° |
| C29 | C27 | N26 | H20 | 26.3° | 43.7° |
| C27 | C29 | H24 | H25 | 144.7° | 145.7° |
| C27 | N26 | C24 | H20 | 180.0° | 180.0° |
| C27 | N26 | C24 | C20 | 180.0° | 180.0° |
| C27 | N26 | C24 | O25 | 0.5° | 0.1° |
| N26 | C27 | C28 | H22 | 3.0° | 145.0° |
| N26 | C27 | C28 | H23 | 144.1° | 0.1° |
| N26 | C27 | C29 | H24 | 144.6° | 0.0° |
| N26 | C27 | C29 | H25 | 3.6° | 145.0° |
| N26 | C24 | C20 | O25 | 179.5° | 179.9° |
| N26 | C24 | C20 | C18 | 171.8° | 179.9° |
| C24 | N26 | C27 | H21 | 7.1° | 9.5° |
| C15 | C17 | C18 | C20 | 180.0° | 180.0° |
| C15 | C17 | C18 | N19 | 0.0° | 0.1° |
| C17 | C15 | C16 | H1 | 90.0° | 84.1° |
| C17 | C15 | C16 | H2 | 30.0° | 35.9° |
| C17 | C15 | C16 | H3 | 150.0° | 155.9° |
| C17 | C18 | C20 | C24 | 180.0° | 180.0° |
| C17 | C18 | C20 | N19 | 179.9° | 180.0° |
| C18 | C17 | C15 | C16 | 0.0° | 0.1° |
| C17 | C18 | N19 | H18 | 180.0° | 157.3° |
| C17 | C18 | N19 | H19 | 60.0° | 22.6° |
| C24 | C20 | C18 | N19 | 0.1° | 0.1° |
| C20 | C24 | N26 | H20 | 0.0° | 0.0° |
| C18 | C20 | C24 | O25 | 7.7° | 0.0° |
| C20 | C18 | N19 | H18 | 0.1° | 22.6° |
| C20 | C18 | N19 | H19 | 120.1° | 157.4° |
| C15 | C16 | H1 | H2 | 120.0° | 120.0° |
| C15 | C16 | H1 | H3 | 120.0° | 120.0° |
| C15 | C16 | H2 | H3 | 120.0° | 120.0° |
| O25 | C24 | N26 | H20 | 179.5° | 179.9° |
| C18 | N19 | H18 | H19 | 120.0° | 179.9° |
| H1 | C16 | H2 | H3 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H10 | C03 | C04 | H12 | 48.9° | 53.6° |
| H10 | C03 | C04 | H13 | 167.5° | 174.2° |
| H11 | C03 | C04 | H12 | 70.4° | 66.6° |
| H11 | C03 | C04 | H13 | 48.2° | 54.1° |
| H14 | C06 | C07 | H16 | 54.3° | 66.5° |
| H14 | C06 | C07 | H17 | 174.1° | 53.6° |
| H15 | C06 | C07 | H16 | 64.6° | 54.0° |
| H15 | C06 | C07 | H17 | 55.2° | 174.1° |
| H20 | N26 | C27 | H21 | 172.9° | 170.6° |
| H21 | C27 | C28 | H22 | 143.4° | 0.1° |
| H21 | C27 | C28 | H23 | 2.3° | 145.0° |
| H21 | C27 | C29 | H24 | 2.3° | 145.0° |
| H21 | C27 | C29 | H25 | 143.3° | 0.0° |
| H22 | C28 | C29 | H24 | 141.0° | 145.0° |
| H22 | C28 | C29 | H25 | 0.0° | 0.1° |
| H23 | C28 | C29 | H24 | 0.0° | 0.0° |
| H23 | C28 | C29 | H25 | 141.0° | 145.0° |
