CU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | C32 | trip | 1.14Å | 1.15Å | |
| C28 | C29 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C32 | C29 | sing | 1.43Å | 1.30Å | |
| C29 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | N13 | sing | 1.40Å | 1.36Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.29Å | Aromatic |
| N18 | C19 | sing | 1.40Å | 1.38Å | |
| N18 | C16 | sing | 1.35Å | 1.37Å | |
| C19 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.42Å | |
| C15 | C11 | sing | 1.47Å | 1.40Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | O17 | doub | 1.22Å | 1.25Å | |
| C23 | F24 | sing | 1.35Å | 1.30Å | |
| C11 | C08 | sing | 1.48Å | 1.41Å | |
| C07 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.78Å | |
| O03 | S02 | doub | 1.42Å | 1.60Å | |
| S02 | O04 | doub | 1.42Å | 1.61Å | |
| S02 | C01 | sing | 1.81Å | 1.83Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N33 | C32 | C29 | 179.8° | 179.9° |
| C29 | C28 | C27 | 120.3° | 119.9° |
| C28 | C29 | C32 | 120.7° | 120.0° |
| C28 | C29 | C30 | 119.6° | 119.8° |
| C29 | C28 | H14 | 119.8° | 120.0° |
| C28 | C27 | C26 | 120.2° | 120.1° |
| C28 | C27 | H13 | 119.9° | 120.0° |
| C27 | C28 | H14 | 119.8° | 120.1° |
| C32 | C29 | C30 | 119.7° | 120.1° |
| C29 | C30 | C31 | 120.0° | 119.9° |
| C29 | C30 | H15 | 120.0° | 120.0° |
| C27 | C26 | C31 | 119.2° | 120.1° |
| C27 | C26 | N13 | 121.2° | 120.0° |
| C26 | C27 | H13 | 119.9° | 119.9° |
| C30 | C31 | C26 | 120.6° | 120.1° |
| C31 | C30 | H15 | 120.0° | 120.1° |
| C30 | C31 | H16 | 119.7° | 119.9° |
| C31 | C26 | N13 | 119.6° | 119.9° |
| C26 | C31 | H16 | 119.7° | 120.0° |
| C26 | N13 | C14 | 128.3° | 125.2° |
| C26 | N13 | N12 | 121.8° | 125.2° |
| C21 | C20 | C19 | 121.0° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C21 | C20 | H9 | 119.5° | 120.0° |
| C20 | C21 | H10 | 119.9° | 120.0° |
| C20 | C19 | N18 | 116.5° | 120.1° |
| C20 | C19 | C25 | 117.9° | 119.9° |
| C19 | C20 | H9 | 119.5° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | H10 | 119.9° | 119.9° |
| C21 | C22 | H11 | 120.0° | 119.9° |
| N13 | C14 | C15 | 108.3° | 107.9° |
| C14 | N13 | N12 | 109.9° | 109.6° |
| N13 | C14 | H8 | 125.8° | 126.1° |
| C14 | C15 | C16 | 127.8° | 126.8° |
| C14 | C15 | C11 | 103.4° | 106.4° |
| C15 | C14 | H8 | 125.9° | 126.1° |
| N13 | N12 | C11 | 109.2° | 109.1° |
| C19 | N18 | C16 | 129.8° | 120.0° |
| N18 | C19 | C25 | 125.5° | 120.1° |
| C19 | N18 | H17 | 115.1° | 119.9° |
| N18 | C16 | C15 | 121.6° | 120.0° |
| N18 | C16 | O17 | 121.0° | 120.0° |
| C16 | N18 | H17 | 115.1° | 120.0° |
| C19 | C25 | C23 | 121.2° | 119.9° |
| C19 | C25 | H12 | 119.4° | 120.0° |
| C22 | C23 | C25 | 119.8° | 120.0° |
| C22 | C23 | F24 | 119.9° | 120.0° |
| C23 | C22 | H11 | 120.0° | 119.9° |
| N12 | C11 | C15 | 109.1° | 107.1° |
| N12 | C11 | C08 | 121.8° | 126.4° |
| C16 | C15 | C11 | 128.8° | 126.8° |
| C15 | C16 | O17 | 117.5° | 120.0° |
| C15 | C11 | C08 | 129.1° | 126.5° |
| C25 | C23 | F24 | 120.3° | 120.0° |
| C23 | C25 | H12 | 119.4° | 120.0° |
| C11 | C08 | C07 | 122.8° | 120.2° |
| C11 | C08 | C09 | 117.6° | 120.1° |
| C08 | C07 | C06 | 119.9° | 119.9° |
| C07 | C08 | C09 | 119.6° | 119.8° |
| C08 | C07 | H5 | 120.1° | 120.0° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C07 | C06 | H4 | 119.9° | 120.0° |
| C06 | C07 | H5 | 120.1° | 120.1° |
| C08 | C09 | C10 | 120.4° | 119.8° |
| C08 | C09 | H6 | 119.8° | 120.1° |
| C06 | C05 | C10 | 119.2° | 120.3° |
| C06 | C05 | S02 | 123.1° | 119.9° |
| C05 | C06 | H4 | 119.9° | 119.9° |
| C09 | C10 | C05 | 120.7° | 120.2° |
| C10 | C09 | H6 | 119.8° | 120.1° |
| C09 | C10 | H7 | 119.6° | 119.9° |
| C10 | C05 | S02 | 117.7° | 119.9° |
| C05 | C10 | H7 | 119.6° | 120.0° |
| C05 | S02 | O03 | 111.9° | 104.3° |
| C05 | S02 | O04 | 111.5° | 104.3° |
| C05 | S02 | C01 | 110.7° | 104.5° |
| O03 | S02 | O04 | 108.1° | 121.0° |
| O03 | S02 | C01 | 108.4° | 110.6° |
| O04 | S02 | C01 | 106.0° | 110.5° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.4° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N33 | C32 | C29 | C28 | 172.9° | 174.9° |
| N33 | C32 | C29 | C30 | 7.0° | 5.1° |
| C29 | C28 | C27 | H14 | 180.0° | 180.0° |
| C28 | C29 | C32 | C30 | 179.9° | 179.9° |
| C29 | C28 | C27 | C26 | 0.0° | 0.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C29 | C28 | C27 | H13 | 180.0° | 180.0° |
| C28 | C29 | C30 | H15 | 179.8° | 180.0° |
| C27 | C28 | C29 | C32 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C28 | C27 | C26 | H13 | 180.0° | 180.0° |
| C28 | C27 | C26 | C31 | 0.0° | 0.0° |
| C28 | C27 | C26 | N13 | 180.0° | 179.8° |
| C32 | C29 | C30 | C31 | 179.9° | 179.9° |
| C32 | C29 | C28 | H14 | 0.0° | 0.0° |
| C32 | C29 | C30 | H15 | 0.1° | 0.0° |
| C29 | C30 | C31 | H15 | 180.0° | 180.0° |
| C29 | C30 | C31 | C26 | 0.2° | 0.1° |
| C30 | C29 | C28 | H14 | 180.0° | 179.9° |
| C29 | C30 | C31 | H16 | 179.8° | 179.7° |
| C27 | C26 | C31 | C30 | 0.1° | 0.1° |
| C27 | C26 | C31 | N13 | 180.0° | 179.8° |
| C27 | C26 | N13 | C14 | 19.9° | 0.3° |
| C27 | C26 | N13 | N12 | 160.4° | 179.7° |
| C26 | C27 | C28 | H14 | 179.9° | 179.9° |
| C27 | C26 | C31 | H16 | 179.9° | 179.7° |
| C30 | C31 | C26 | H16 | 180.0° | 179.6° |
| C30 | C31 | C26 | N13 | 179.9° | 179.7° |
| C31 | C26 | N13 | C14 | 160.1° | 180.0° |
| C31 | C26 | N13 | N12 | 19.6° | 0.0° |
| C31 | C26 | C27 | H13 | 180.0° | 180.0° |
| C26 | C31 | C30 | H15 | 179.8° | 180.0° |
| C26 | N13 | C14 | N12 | 179.7° | 180.0° |
| C26 | N13 | C14 | C15 | 180.0° | 180.0° |
| C26 | N13 | N12 | C11 | 180.0° | 179.8° |
| C26 | N13 | C14 | H8 | 0.0° | 0.1° |
| N13 | C26 | C27 | H13 | 0.0° | 0.3° |
| N13 | C26 | C31 | H16 | 0.1° | 0.1° |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | N18 | 179.9° | 179.7° |
| C21 | C20 | C19 | C25 | 0.2° | 0.1° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | N18 | C25 | 179.7° | 179.6° |
| C20 | C19 | N18 | C16 | 162.7° | 144.6° |
| C20 | C19 | C25 | C23 | 0.1° | 0.1° |
| C19 | C20 | C21 | H10 | 179.8° | 179.9° |
| C20 | C19 | C25 | H12 | 180.0° | 180.0° |
| C20 | C19 | N18 | H17 | 17.2° | 35.4° |
| C21 | C22 | C23 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | C25 | 0.0° | 0.1° |
| C21 | C22 | C23 | F24 | 180.0° | 179.9° |
| C22 | C21 | C20 | H9 | 179.8° | 180.0° |
| N13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C14 | N13 | N12 | C11 | 0.3° | 0.2° |
| N13 | C14 | C15 | C16 | 179.7° | 179.9° |
| N13 | C14 | C15 | C11 | 0.1° | 0.2° |
| C15 | C14 | N13 | N12 | 0.2° | 0.0° |
| C14 | C15 | C16 | N18 | 14.1° | 0.1° |
| C14 | C15 | C11 | N12 | 0.1° | 0.3° |
| C14 | C15 | C16 | C11 | 179.6° | 179.9° |
| C14 | C15 | C16 | O17 | 165.4° | 180.0° |
| C14 | C15 | C11 | C08 | 179.5° | 180.0° |
| N13 | N12 | C11 | C15 | 0.2° | 0.3° |
| N13 | N12 | C11 | C08 | 179.7° | 180.0° |
| N12 | N13 | C14 | H8 | 179.8° | 179.9° |
| C19 | N18 | C16 | H17 | 180.0° | 180.0° |
| C19 | N18 | C16 | C15 | 179.2° | 175.4° |
| N18 | C19 | C25 | C23 | 179.8° | 179.7° |
| C19 | N18 | C16 | O17 | 0.3° | 4.6° |
| N18 | C19 | C20 | H9 | 0.1° | 0.3° |
| N18 | C19 | C25 | H12 | 0.2° | 0.3° |
| C16 | N18 | C19 | C25 | 17.0° | 35.1° |
| N18 | C16 | C15 | O17 | 179.6° | 179.9° |
| N18 | C16 | C15 | C11 | 166.3° | 180.0° |
| C19 | C25 | C23 | C22 | 0.1° | 0.1° |
| C19 | C25 | C23 | H12 | 180.0° | 179.9° |
| C19 | C25 | C23 | F24 | 180.0° | 179.9° |
| C25 | C19 | C20 | H9 | 179.8° | 180.0° |
| C25 | C19 | N18 | H17 | 163.0° | 145.0° |
| C22 | C23 | C25 | F24 | 180.0° | 180.0° |
| C23 | C22 | C21 | H10 | 179.9° | 179.9° |
| C22 | C23 | C25 | H12 | 179.9° | 180.0° |
| N12 | C11 | C15 | C16 | 179.6° | 179.8° |
| N12 | C11 | C15 | C08 | 179.4° | 179.7° |
| N12 | C11 | C08 | C07 | 121.1° | 35.3° |
| N12 | C11 | C08 | C09 | 58.0° | 144.7° |
| C16 | C15 | C11 | C08 | 0.2° | 0.1° |
| C16 | C15 | C14 | H8 | 0.2° | 0.2° |
| C15 | C16 | N18 | H17 | 0.8° | 4.6° |
| C11 | C15 | C16 | O17 | 14.2° | 0.1° |
| C15 | C11 | C08 | C07 | 59.6° | 145.0° |
| C15 | C11 | C08 | C09 | 121.4° | 35.0° |
| C11 | C15 | C14 | H8 | 179.9° | 179.7° |
| C25 | C23 | C22 | H11 | 179.9° | 180.0° |
| O17 | C16 | N18 | H17 | 179.7° | 175.4° |
| F24 | C23 | C22 | H11 | 0.0° | 0.0° |
| F24 | C23 | C25 | H12 | 0.0° | 0.0° |
| C11 | C08 | C07 | C09 | 179.0° | 180.0° |
| C11 | C08 | C07 | C06 | 179.8° | 180.0° |
| C11 | C08 | C09 | C10 | 179.7° | 180.0° |
| C11 | C08 | C07 | H5 | 0.2° | 0.0° |
| C11 | C08 | C09 | H6 | 0.3° | 0.1° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C07 | C08 | C09 | C10 | 0.6° | 0.1° |
| C08 | C07 | C06 | H4 | 179.3° | 180.0° |
| C07 | C08 | C09 | H6 | 179.4° | 180.0° |
| C06 | C07 | C08 | C09 | 0.8° | 0.1° |
| C07 | C06 | C05 | H4 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.5° | 0.0° |
| C07 | C06 | C05 | S02 | 179.9° | 179.7° |
| C08 | C09 | C10 | H6 | 180.0° | 179.9° |
| C08 | C09 | C10 | C05 | 0.4° | 0.0° |
| C09 | C08 | C07 | H5 | 179.2° | 180.0° |
| C08 | C09 | C10 | H7 | 179.6° | 179.8° |
| C06 | C05 | C10 | C09 | 0.3° | 0.0° |
| C06 | C05 | C10 | S02 | 179.7° | 179.7° |
| C06 | C05 | S02 | O03 | 25.7° | 154.2° |
| C06 | C05 | S02 | O04 | 147.0° | 26.4° |
| C06 | C05 | S02 | C01 | 95.3° | 89.7° |
| C05 | C06 | C07 | H5 | 179.3° | 180.0° |
| C06 | C05 | C10 | H7 | 179.7° | 179.7° |
| C09 | C10 | C05 | H7 | 180.0° | 179.7° |
| C09 | C10 | C05 | S02 | 180.0° | 179.7° |
| C10 | C05 | S02 | O03 | 154.6° | 26.1° |
| C10 | C05 | S02 | O04 | 33.3° | 153.9° |
| C10 | C05 | S02 | C01 | 84.3° | 90.0° |
| C10 | C05 | C06 | H4 | 179.5° | 180.0° |
| C05 | C10 | C09 | H6 | 179.6° | 180.0° |
| C05 | S02 | O03 | O04 | 123.2° | 116.7° |
| C05 | S02 | O03 | C01 | 122.3° | 111.8° |
| C05 | S02 | O04 | C01 | 120.5° | 111.8° |
| C05 | S02 | C01 | H1 | 180.0° | 60.0° |
| C05 | S02 | C01 | H2 | 60.0° | 180.0° |
| C05 | S02 | C01 | H3 | 60.0° | 60.0° |
| S02 | C05 | C06 | H4 | 0.1° | 0.3° |
| S02 | C05 | C10 | H7 | 0.0° | 0.0° |
| O03 | S02 | O04 | C01 | 116.1° | 131.5° |
| O03 | S02 | C01 | H1 | 56.9° | 171.6° |
| O03 | S02 | C01 | H2 | 63.1° | 68.4° |
| O03 | S02 | C01 | H3 | 176.9° | 51.6° |
| O04 | S02 | C01 | H1 | 59.0° | 51.7° |
| O04 | S02 | C01 | H2 | 179.0° | 68.4° |
| O04 | S02 | C01 | H3 | 61.0° | 171.7° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.7° | 0.0° |
| H6 | C09 | C10 | H7 | 0.4° | 0.3° |
| H9 | C20 | C21 | H10 | 0.2° | 0.0° |
| H10 | C21 | C22 | H11 | 0.0° | 0.0° |
| H13 | C27 | C28 | H14 | 0.1° | 0.0° |
| H15 | C30 | C31 | H16 | 0.2° | 0.3° |
