5TA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C5 | sing | 1.43Å | 1.46Å | |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | trip | 1.17Å | 1.21Å | |
| C27 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.43Å | 1.45Å | |
| C6 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.46Å | |
| C31 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.82Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.54Å | 1.55Å | |
| N2 | C1 | sing | 1.34Å | 1.41Å | |
| C1 | O11 | doub | 1.21Å | 1.24Å | |
| C1 | O3 | sing | 1.34Å | 1.37Å | |
| C8 | O3 | sing | 1.46Å | 1.43Å | |
| C8 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | O15 | sing | 1.43Å | 1.42Å | |
| O15 | C18 | sing | 1.36Å | 1.38Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C29 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| N21 | C26 | sing | 1.47Å | 1.49Å | |
| C20 | C26 | sing | 1.51Å | 1.51Å | |
| C20 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| N21 | H19 | sing | 1.01Å | 1.00Å | |
| N21 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C23 | C22 | 120.3° | 120.2° |
| C23 | C28 | C14 | 120.4° | 120.0° |
| C28 | C23 | H9 | 119.9° | 119.9° |
| C23 | C28 | H15 | 119.8° | 120.0° |
| C23 | C22 | C6 | 119.7° | 120.2° |
| C23 | C22 | H8 | 120.1° | 119.9° |
| C22 | C23 | H9 | 119.9° | 119.9° |
| C28 | C14 | C5 | 118.9° | 120.1° |
| C28 | C14 | C13 | 119.9° | 119.7° |
| C14 | C28 | H15 | 119.8° | 120.0° |
| C22 | C6 | C13 | 120.5° | 120.0° |
| C22 | C6 | N2 | 118.7° | 120.0° |
| C6 | C22 | H8 | 120.2° | 119.9° |
| C5 | C14 | C13 | 121.2° | 120.1° |
| C14 | C5 | C4 | 179.4° | 180.0° |
| C14 | C13 | C6 | 119.2° | 119.8° |
| C14 | C13 | H4 | 120.4° | 120.1° |
| C5 | C4 | C10 | 177.3° | 180.0° |
| C31 | C27 | C10 | 119.5° | 118.3° |
| C27 | C31 | C25 | 117.9° | 119.4° |
| C31 | C27 | H14 | 120.3° | 120.9° |
| C27 | C31 | H16 | 121.0° | 120.3° |
| C27 | C10 | C4 | 118.6° | 120.6° |
| C27 | C10 | C7 | 117.8° | 118.8° |
| C10 | C27 | H14 | 120.3° | 120.8° |
| C4 | C10 | C7 | 123.6° | 120.6° |
| C13 | C6 | N2 | 120.7° | 120.0° |
| C6 | C13 | H4 | 120.4° | 120.1° |
| C6 | N2 | C9 | 125.6° | 125.5° |
| C6 | N2 | C1 | 124.4° | 125.5° |
| C31 | C25 | N12 | 123.6° | 121.1° |
| C31 | C25 | H11 | 118.2° | 119.4° |
| C25 | C31 | H16 | 121.1° | 120.3° |
| C10 | C7 | N12 | 123.6° | 120.5° |
| C10 | C7 | CL1 | 120.3° | 119.8° |
| C25 | N12 | C7 | 117.6° | 121.9° |
| N12 | C25 | H11 | 118.2° | 119.4° |
| N12 | C7 | CL1 | 116.2° | 119.7° |
| N2 | C9 | C8 | 102.0° | 103.7° |
| C9 | N2 | C1 | 109.9° | 108.9° |
| N2 | C9 | H2 | 111.3° | 110.6° |
| N2 | C9 | H3 | 111.3° | 110.6° |
| C9 | C8 | O3 | 107.5° | 104.0° |
| C9 | C8 | C17 | 116.5° | 110.4° |
| C9 | C8 | H1 | 106.5° | 110.7° |
| C8 | C9 | H2 | 111.3° | 110.4° |
| C8 | C9 | H3 | 111.3° | 110.7° |
| N2 | C1 | O11 | 124.9° | 123.1° |
| N2 | C1 | O3 | 110.7° | 113.8° |
| O11 | C1 | O3 | 124.4° | 123.1° |
| C1 | O3 | C8 | 109.8° | 109.5° |
| O3 | C8 | C17 | 111.2° | 110.5° |
| O3 | C8 | H1 | 108.0° | 110.5° |
| C8 | C17 | O15 | 107.7° | 109.5° |
| C17 | C8 | H1 | 106.7° | 110.5° |
| C8 | C17 | H5 | 109.9° | 109.5° |
| C8 | C17 | H6 | 109.9° | 109.5° |
| C17 | O15 | C18 | 119.2° | 117.0° |
| O15 | C17 | H5 | 109.9° | 109.5° |
| O15 | C17 | H6 | 109.9° | 109.5° |
| O15 | C18 | C19 | 114.9° | 120.1° |
| O15 | C18 | C29 | 122.3° | 120.1° |
| C19 | C18 | C29 | 122.8° | 119.9° |
| C18 | C19 | C20 | 119.9° | 119.9° |
| C18 | C19 | H7 | 120.1° | 120.0° |
| C18 | C29 | C24 | 116.4° | 119.9° |
| C18 | C29 | H17 | 121.8° | 120.0° |
| C19 | C20 | C26 | 122.0° | 120.0° |
| C19 | C20 | C30 | 118.0° | 120.1° |
| C20 | C19 | H7 | 120.0° | 120.1° |
| C29 | C24 | C30 | 120.9° | 120.1° |
| C29 | C24 | H10 | 119.6° | 120.0° |
| C24 | C29 | H17 | 121.8° | 120.0° |
| N21 | C26 | C20 | 114.3° | 109.5° |
| N21 | C26 | H12 | 108.2° | 109.5° |
| N21 | C26 | H13 | 108.3° | 109.5° |
| C26 | N21 | H19 | 109.5° | 111.0° |
| C26 | N21 | H20 | 109.5° | 111.0° |
| C26 | C20 | C30 | 120.1° | 120.0° |
| C20 | C26 | H12 | 108.3° | 109.5° |
| C20 | C26 | H13 | 108.2° | 109.5° |
| C20 | C30 | C24 | 122.1° | 120.1° |
| C20 | C30 | H18 | 119.0° | 119.9° |
| C30 | C24 | H10 | 119.6° | 120.0° |
| C24 | C30 | H18 | 118.9° | 120.0° |
| H2 | C9 | H3 | 109.4° | 110.6° |
| H5 | C17 | H6 | 109.5° | 109.4° |
| H12 | C26 | H13 | 109.5° | 109.4° |
| H19 | N21 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C23 | C22 | H9 | 180.0° | 179.7° |
| C23 | C28 | C14 | H15 | 180.0° | 179.7° |
| C28 | C23 | C22 | C6 | 0.2° | 0.0° |
| C23 | C28 | C14 | C5 | 179.2° | 180.0° |
| C23 | C28 | C14 | C13 | 0.5° | 0.5° |
| C28 | C23 | C22 | H8 | 179.8° | 180.0° |
| C22 | C23 | C28 | C14 | 0.7° | 0.3° |
| C23 | C22 | C6 | H8 | 180.0° | 180.0° |
| C23 | C22 | C6 | C13 | 0.3° | 0.0° |
| C23 | C22 | C6 | N2 | 178.6° | 179.7° |
| C22 | C23 | C28 | H15 | 179.4° | 180.0° |
| C28 | C14 | C5 | C13 | 179.7° | 179.5° |
| C28 | C14 | C5 | C4 | 20.7° | 97.8° |
| C28 | C14 | C13 | C6 | 0.1° | 0.5° |
| C28 | C14 | C13 | H4 | 180.0° | 179.5° |
| C14 | C28 | C23 | H9 | 179.3° | 180.0° |
| C22 | C6 | C13 | C14 | 0.5° | 0.2° |
| C22 | C6 | C13 | N2 | 178.2° | 179.7° |
| C22 | C6 | N2 | C9 | 13.7° | 0.3° |
| C22 | C6 | N2 | C1 | 171.4° | 179.7° |
| C22 | C6 | C13 | H4 | 179.6° | 179.8° |
| C6 | C22 | C23 | H9 | 179.7° | 179.7° |
| C14 | C5 | C4 | C10 | 13.9° | 180.0° |
| C5 | C14 | C13 | C6 | 179.7° | 180.0° |
| C5 | C14 | C13 | H4 | 0.3° | 0.0° |
| C5 | C14 | C28 | H15 | 0.8° | 0.3° |
| C13 | C14 | C5 | C4 | 158.9° | 82.7° |
| C14 | C13 | C6 | H4 | 180.0° | 180.0° |
| C14 | C13 | C6 | N2 | 178.7° | 180.0° |
| C13 | C14 | C28 | H15 | 179.5° | 179.8° |
| C5 | C4 | C10 | C27 | 11.6° | 82.2° |
| C5 | C4 | C10 | C7 | 171.4° | 97.8° |
| C31 | C27 | C10 | H14 | 180.0° | 180.0° |
| C31 | C27 | C10 | C4 | 179.5° | 180.0° |
| C27 | C31 | C25 | H16 | 180.0° | 179.8° |
| C31 | C27 | C10 | C7 | 2.3° | 0.1° |
| C27 | C31 | C25 | N12 | 0.1° | 0.5° |
| C27 | C31 | C25 | H11 | 179.9° | 180.0° |
| C27 | C10 | C4 | C7 | 177.0° | 179.9° |
| C10 | C27 | C31 | C25 | 1.0° | 0.2° |
| C27 | C10 | C7 | N12 | 2.6° | 0.0° |
| C27 | C10 | C7 | CL1 | 177.2° | 179.7° |
| C10 | C27 | C31 | H16 | 178.9° | 180.0° |
| C4 | C10 | C7 | N12 | 179.7° | 180.0° |
| C4 | C10 | C7 | CL1 | 0.2° | 0.2° |
| C4 | C10 | C27 | H14 | 0.5° | 0.0° |
| C13 | C6 | N2 | C9 | 164.5° | 180.0° |
| C13 | C6 | N2 | C1 | 10.4° | 0.0° |
| C13 | C6 | C22 | H8 | 179.7° | 180.0° |
| C6 | N2 | C9 | C1 | 175.5° | 180.0° |
| C6 | N2 | C9 | C8 | 179.2° | 179.8° |
| C6 | N2 | C1 | O11 | 2.1° | 0.0° |
| C6 | N2 | C1 | O3 | 177.3° | 179.7° |
| C6 | N2 | C9 | H2 | 62.0° | 61.4° |
| C6 | N2 | C9 | H3 | 60.4° | 61.4° |
| N2 | C6 | C13 | H4 | 1.3° | 0.0° |
| N2 | C6 | C22 | H8 | 1.4° | 0.3° |
| C31 | C25 | N12 | H11 | 180.0° | 179.5° |
| C31 | C25 | N12 | C7 | 0.1° | 0.5° |
| C25 | C31 | C27 | H14 | 178.9° | 179.8° |
| C10 | C7 | N12 | C25 | 1.5° | 0.3° |
| C10 | C7 | N12 | CL1 | 179.9° | 179.7° |
| C7 | C10 | C27 | H14 | 177.7° | 180.0° |
| C25 | N12 | C7 | CL1 | 178.3° | 180.0° |
| N12 | C25 | C31 | H16 | 179.9° | 179.7° |
| C7 | N12 | C25 | H11 | 179.9° | 180.0° |
| N2 | C9 | C8 | H2 | 118.8° | 118.5° |
| N2 | C9 | C8 | H3 | 118.8° | 118.7° |
| C9 | N2 | C1 | O11 | 177.7° | 180.0° |
| C9 | N2 | C1 | O3 | 1.7° | 0.3° |
| N2 | C9 | C8 | O3 | 4.4° | 0.0° |
| N2 | C9 | C8 | C17 | 130.0° | 118.6° |
| N2 | C9 | C8 | H1 | 111.2° | 118.8° |
| N2 | C9 | H2 | H3 | 123.5° | 122.9° |
| C8 | C9 | N2 | C1 | 3.7° | 0.2° |
| C9 | C8 | O3 | C1 | 3.7° | 0.1° |
| C9 | C8 | O3 | C17 | 128.6° | 118.5° |
| C9 | C8 | O3 | H1 | 114.6° | 118.9° |
| C9 | C8 | C17 | H1 | 118.8° | 122.8° |
| C9 | C8 | C17 | O15 | 59.5° | 179.0° |
| C8 | C9 | H2 | H3 | 123.5° | 122.9° |
| C9 | C8 | C17 | H5 | 179.3° | 59.0° |
| C9 | C8 | C17 | H6 | 60.2° | 61.0° |
| N2 | C1 | O11 | O3 | 179.2° | 179.7° |
| N2 | C1 | O3 | C8 | 1.4° | 0.2° |
| C1 | N2 | C9 | H2 | 122.4° | 118.6° |
| C1 | N2 | C9 | H3 | 115.2° | 118.6° |
| O11 | C1 | O3 | C8 | 179.3° | 180.0° |
| C1 | O3 | C8 | C17 | 132.4° | 118.6° |
| C1 | O3 | C8 | H1 | 110.9° | 118.8° |
| O3 | C8 | C17 | H1 | 117.6° | 122.6° |
| O3 | C8 | C17 | O15 | 64.2° | 66.4° |
| O3 | C8 | C9 | H2 | 123.2° | 118.5° |
| O3 | C8 | C9 | H3 | 114.4° | 118.6° |
| O3 | C8 | C17 | H5 | 55.6° | 173.6° |
| O3 | C8 | C17 | H6 | 176.1° | 53.6° |
| C8 | C17 | O15 | H5 | 119.7° | 120.0° |
| C8 | C17 | O15 | H6 | 119.7° | 120.0° |
| C8 | C17 | O15 | C18 | 155.9° | 180.0° |
| C17 | C8 | C9 | H2 | 111.2° | 0.1° |
| C17 | C8 | C9 | H3 | 11.1° | 122.8° |
| C8 | C17 | H5 | H6 | 120.8° | 120.0° |
| C17 | O15 | C18 | C19 | 174.3° | 180.0° |
| C17 | O15 | C18 | C29 | 4.5° | 0.2° |
| O15 | C17 | C8 | H1 | 178.3° | 56.2° |
| O15 | C17 | H5 | H6 | 120.8° | 120.0° |
| O15 | C18 | C19 | C29 | 178.8° | 179.8° |
| O15 | C18 | C19 | C20 | 178.3° | 179.8° |
| O15 | C18 | C29 | C24 | 178.6° | 179.8° |
| C18 | O15 | C17 | H5 | 36.2° | 60.0° |
| C18 | O15 | C17 | H6 | 84.4° | 59.9° |
| O15 | C18 | C19 | H7 | 1.7° | 0.2° |
| O15 | C18 | C29 | H17 | 1.4° | 0.3° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C19 | C18 | C29 | C24 | 0.1° | 0.0° |
| C18 | C19 | C20 | C26 | 178.4° | 180.0° |
| C18 | C19 | C20 | C30 | 0.7° | 0.0° |
| C19 | C18 | C29 | H17 | 179.9° | 180.0° |
| C29 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C29 | C24 | H17 | 180.0° | 180.0° |
| C18 | C29 | C24 | C30 | 0.1° | 0.0° |
| C29 | C18 | C19 | H7 | 179.5° | 180.0° |
| C18 | C29 | C24 | H10 | 179.9° | 180.0° |
| C19 | C20 | C26 | N21 | 65.5° | 90.0° |
| C19 | C20 | C26 | C30 | 179.1° | 180.0° |
| C19 | C20 | C30 | C24 | 0.5° | 0.0° |
| C19 | C20 | C26 | H12 | 173.8° | 150.0° |
| C19 | C20 | C26 | H13 | 55.2° | 30.0° |
| C19 | C20 | C30 | H18 | 179.5° | 179.9° |
| C29 | C24 | C30 | C20 | 0.1° | 0.0° |
| C29 | C24 | C30 | H10 | 180.0° | 180.0° |
| C29 | C24 | C30 | H18 | 179.9° | 179.9° |
| N21 | C26 | C20 | H12 | 120.7° | 120.0° |
| N21 | C26 | C20 | H13 | 120.7° | 120.0° |
| N21 | C26 | C20 | C30 | 115.4° | 90.0° |
| N21 | C26 | H12 | H13 | 117.8° | 120.0° |
| C26 | N21 | H19 | H20 | 120.0° | 124.0° |
| C26 | C20 | C30 | C24 | 178.6° | 180.0° |
| C26 | C20 | C19 | H7 | 1.6° | 0.0° |
| C20 | C26 | H12 | H13 | 117.8° | 120.0° |
| C26 | C20 | C30 | H18 | 1.4° | 0.0° |
| C20 | C26 | N21 | H19 | 180.0° | 56.1° |
| C20 | C26 | N21 | H20 | 60.0° | 180.0° |
| C20 | C30 | C24 | H18 | 180.0° | 180.0° |
| C30 | C20 | C19 | H7 | 179.3° | 180.0° |
| C20 | C30 | C24 | H10 | 179.9° | 180.0° |
| C30 | C20 | C26 | H12 | 5.3° | 30.0° |
| C30 | C20 | C26 | H13 | 123.9° | 150.0° |
| C30 | C24 | C29 | H17 | 179.9° | 180.0° |
| H1 | C8 | C9 | H2 | 7.6° | 122.7° |
| H1 | C8 | C9 | H3 | 130.0° | 0.1° |
| H1 | C8 | C17 | H5 | 62.0° | 63.8° |
| H1 | C8 | C17 | H6 | 58.6° | 176.2° |
| H8 | C22 | C23 | H9 | 0.3° | 0.3° |
| H9 | C23 | C28 | H15 | 0.7° | 0.3° |
| H10 | C24 | C29 | H17 | 0.1° | 0.0° |
| H10 | C24 | C30 | H18 | 0.1° | 0.1° |
| H11 | C25 | C31 | H16 | 0.1° | 0.2° |
| H12 | C26 | N21 | H19 | 59.3° | 63.9° |
| H12 | C26 | N21 | H20 | 60.7° | 60.0° |
| H13 | C26 | N21 | H19 | 59.3° | 176.1° |
| H13 | C26 | N21 | H20 | 179.3° | 59.9° |
| H14 | C27 | C31 | H16 | 1.1° | 0.0° |
