7LR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C12 | sing | 1.35Å | 1.34Å | |
| O23 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C6 | sing | 1.40Å | 1.41Å | |
| N2 | S1 | sing | 1.66Å | 1.66Å | |
| O14 | S1 | doub | 1.42Å | 1.45Å | |
| C11 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| CL1 | C20 | sing | 1.74Å | 1.74Å | |
| C6 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | O15 | doub | 1.42Å | 1.42Å | |
| S1 | C27 | sing | 1.81Å | 1.84Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | C10 | sing | 1.51Å | 1.52Å | |
| N18 | C10 | sing | 1.35Å | 1.35Å | |
| N18 | C19 | sing | 1.40Å | 1.38Å | |
| C10 | O21 | doub | 1.21Å | 1.25Å | |
| C29 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C25 | sing | 1.38Å | 1.34Å | Aromatic |
| C19 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N5 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.39Å | 1.42Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.29Å | Aromatic |
| C4 | N24 | sing | 1.38Å | 1.39Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| N24 | H12 | sing | 0.97Å | 1.00Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| N28 | H18 | sing | 0.97Å | 1.00Å | |
| N28 | H19 | sing | 0.97Å | 1.00Å | |
| C29 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C12 | O23 | 118.8° | 120.0° |
| N28 | C12 | C8 | 121.6° | 120.0° |
| C12 | N28 | H18 | 120.0° | 120.0° |
| C12 | N28 | H19 | 120.0° | 120.0° |
| O23 | C12 | C8 | 119.5° | 120.0° |
| C12 | C8 | N2 | 109.4° | 109.4° |
| C12 | C8 | H2 | 109.5° | 109.5° |
| C12 | C8 | H3 | 109.5° | 109.5° |
| C8 | N2 | C6 | 122.0° | 120.0° |
| C8 | N2 | S1 | 117.7° | 120.0° |
| N2 | C8 | H2 | 109.5° | 109.5° |
| N2 | C8 | H3 | 109.5° | 109.5° |
| C6 | N2 | S1 | 113.6° | 120.0° |
| N2 | C6 | C11 | 121.0° | 120.1° |
| N2 | C6 | C17 | 115.2° | 120.1° |
| N2 | S1 | O14 | 101.9° | 104.2° |
| N2 | S1 | O15 | 113.3° | 104.3° |
| N2 | S1 | C27 | 109.5° | 104.5° |
| O14 | S1 | O15 | 119.3° | 121.1° |
| O14 | S1 | C27 | 109.6° | 110.5° |
| C6 | C11 | C20 | 115.0° | 119.9° |
| C11 | C6 | C17 | 123.8° | 119.9° |
| C6 | C11 | H10 | 122.5° | 120.1° |
| C11 | C20 | CL1 | 116.1° | 120.0° |
| C11 | C20 | C26 | 122.1° | 120.1° |
| C20 | C11 | H10 | 122.5° | 120.0° |
| CL1 | C20 | C26 | 121.8° | 120.0° |
| C6 | C17 | C16 | 120.3° | 119.9° |
| C6 | C17 | H5 | 119.8° | 120.0° |
| C20 | C26 | C16 | 121.2° | 120.1° |
| C20 | C26 | H8 | 119.3° | 120.0° |
| O15 | S1 | C27 | 103.1° | 110.5° |
| S1 | C27 | H15 | 109.5° | 109.4° |
| S1 | C27 | H16 | 109.5° | 109.5° |
| S1 | C27 | H17 | 109.5° | 109.5° |
| C17 | C16 | C26 | 117.4° | 120.1° |
| C17 | C16 | C22 | 119.5° | 119.9° |
| C16 | C17 | H5 | 119.8° | 120.1° |
| C26 | C16 | C22 | 123.0° | 120.0° |
| C16 | C26 | H8 | 119.4° | 119.9° |
| C16 | C22 | C10 | 112.8° | 109.5° |
| C16 | C22 | H6 | 108.7° | 109.5° |
| C16 | C22 | H7 | 108.6° | 109.4° |
| C22 | C10 | N18 | 114.0° | 120.0° |
| C22 | C10 | O21 | 118.8° | 120.0° |
| C10 | C22 | H6 | 108.6° | 109.5° |
| C10 | C22 | H7 | 108.6° | 109.5° |
| C10 | N18 | C19 | 121.6° | 120.0° |
| N18 | C10 | O21 | 127.1° | 120.0° |
| C10 | N18 | H11 | 119.2° | 120.0° |
| N18 | C19 | C29 | 119.6° | 119.8° |
| N18 | C19 | C13 | 121.2° | 119.9° |
| C19 | N18 | H11 | 119.2° | 120.0° |
| C19 | C29 | C25 | 122.0° | 120.4° |
| C29 | C19 | C13 | 119.2° | 120.3° |
| C19 | C29 | H20 | 119.0° | 119.8° |
| C29 | C25 | C9 | 119.5° | 119.8° |
| C29 | C25 | H14 | 120.3° | 120.1° |
| C25 | C29 | H20 | 119.0° | 119.7° |
| C19 | C13 | C7 | 118.3° | 119.8° |
| C19 | C13 | H4 | 120.9° | 120.1° |
| C25 | C9 | C7 | 119.1° | 119.7° |
| C25 | C9 | N5 | 133.4° | 133.3° |
| C9 | C25 | H14 | 120.3° | 120.1° |
| C13 | C7 | C9 | 121.8° | 120.0° |
| C13 | C7 | N3 | 133.1° | 133.9° |
| C7 | C13 | H4 | 120.8° | 120.1° |
| C7 | C9 | N5 | 107.5° | 107.1° |
| C9 | C7 | N3 | 105.1° | 106.1° |
| C9 | N5 | C4 | 107.4° | 109.6° |
| C7 | N3 | C4 | 109.0° | 107.3° |
| C7 | N3 | H1 | 125.5° | 126.3° |
| N5 | C4 | N3 | 111.0° | 109.9° |
| N5 | C4 | N24 | 120.0° | 125.0° |
| N3 | C4 | N24 | 128.9° | 125.1° |
| C4 | N3 | H1 | 125.5° | 126.4° |
| C4 | N24 | H12 | 109.5° | 120.0° |
| C4 | N24 | H13 | 109.5° | 120.0° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.5° |
| H12 | N24 | H13 | 109.4° | 119.9° |
| H15 | C27 | H16 | 109.4° | 109.4° |
| H15 | C27 | H17 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H18 | N28 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C12 | O23 | C8 | 177.0° | 180.0° |
| N28 | C12 | C8 | N2 | 52.7° | 180.0° |
| N28 | C12 | C8 | H2 | 172.7° | 60.0° |
| N28 | C12 | C8 | H3 | 67.2° | 60.0° |
| C12 | N28 | H18 | H19 | 180.0° | 180.0° |
| O23 | C12 | C8 | N2 | 124.2° | 0.0° |
| O23 | C12 | C8 | H2 | 4.2° | 120.0° |
| O23 | C12 | C8 | H3 | 115.8° | 120.0° |
| O23 | C12 | N28 | H18 | 0.0° | 179.9° |
| O23 | C12 | N28 | H19 | 180.0° | 0.0° |
| C12 | C8 | N2 | H2 | 120.0° | 120.0° |
| C12 | C8 | N2 | H3 | 120.0° | 120.0° |
| C12 | C8 | N2 | C6 | 60.0° | 85.1° |
| C12 | C8 | N2 | S1 | 150.5° | 95.0° |
| C12 | C8 | H2 | H3 | 120.0° | 120.0° |
| C8 | C12 | N28 | H18 | 176.9° | 0.1° |
| C8 | C12 | N28 | H19 | 3.1° | 180.0° |
| C8 | N2 | C6 | S1 | 150.6° | 179.9° |
| C8 | N2 | S1 | O14 | 34.7° | 28.5° |
| C8 | N2 | C6 | C11 | 139.4° | 60.5° |
| C8 | N2 | C6 | C17 | 43.5° | 119.7° |
| C8 | N2 | S1 | O15 | 164.2° | 156.3° |
| C8 | N2 | S1 | C27 | 81.3° | 87.6° |
| N2 | C8 | H2 | H3 | 120.0° | 120.0° |
| C6 | N2 | S1 | O14 | 173.3° | 151.6° |
| N2 | C6 | C11 | C17 | 176.9° | 179.7° |
| N2 | C6 | C11 | C20 | 178.9° | 179.7° |
| C6 | N2 | S1 | O15 | 43.8° | 23.7° |
| C6 | N2 | S1 | C27 | 70.7° | 92.3° |
| N2 | C6 | C17 | C16 | 179.2° | 180.0° |
| C6 | N2 | C8 | H2 | 60.0° | 155.0° |
| C6 | N2 | C8 | H3 | 180.0° | 35.0° |
| N2 | C6 | C17 | H5 | 0.8° | 0.0° |
| N2 | C6 | C11 | H10 | 1.1° | 0.3° |
| N2 | S1 | O14 | O15 | 125.6° | 116.8° |
| N2 | S1 | O14 | C27 | 115.9° | 111.7° |
| S1 | N2 | C6 | C11 | 70.0° | 119.4° |
| S1 | N2 | C6 | C17 | 107.1° | 60.3° |
| N2 | S1 | O15 | C27 | 118.3° | 111.8° |
| S1 | N2 | C8 | H2 | 89.5° | 24.9° |
| S1 | N2 | C8 | H3 | 30.5° | 145.0° |
| N2 | S1 | C27 | H15 | 180.0° | 51.6° |
| N2 | S1 | C27 | H16 | 60.0° | 68.4° |
| N2 | S1 | C27 | H17 | 60.0° | 171.6° |
| O14 | S1 | O15 | C27 | 121.7° | 131.5° |
| O14 | S1 | C27 | H15 | 69.1° | 163.2° |
| O14 | S1 | C27 | H16 | 171.0° | 43.2° |
| O14 | S1 | C27 | H17 | 51.0° | 76.8° |
| C6 | C11 | C20 | H10 | 180.0° | 180.0° |
| C6 | C11 | C20 | CL1 | 176.9° | 179.7° |
| C6 | C11 | C20 | C26 | 2.6° | 0.6° |
| C11 | C6 | C17 | C16 | 2.2° | 0.3° |
| C11 | C6 | C17 | H5 | 177.8° | 179.7° |
| C11 | C20 | CL1 | C26 | 179.5° | 179.1° |
| C20 | C11 | C6 | C17 | 4.2° | 0.0° |
| C11 | C20 | C26 | C16 | 0.9° | 0.9° |
| C11 | C20 | C26 | H8 | 179.1° | 179.9° |
| CL1 | C20 | C26 | C16 | 179.6° | 180.0° |
| CL1 | C20 | C26 | H8 | 0.4° | 0.8° |
| CL1 | C20 | C11 | H10 | 3.0° | 0.3° |
| C6 | C17 | C16 | H5 | 180.0° | 180.0° |
| C6 | C17 | C16 | C26 | 1.5° | 0.0° |
| C6 | C17 | C16 | C22 | 177.5° | 180.0° |
| C17 | C6 | C11 | H10 | 175.8° | 180.0° |
| C20 | C26 | C16 | C17 | 3.0° | 0.6° |
| C20 | C26 | C16 | H8 | 180.0° | 179.2° |
| C20 | C26 | C16 | C22 | 178.9° | 179.4° |
| C26 | C20 | C11 | H10 | 177.4° | 179.4° |
| O15 | S1 | C27 | H15 | 59.0° | 60.1° |
| O15 | S1 | C27 | H16 | 60.9° | 180.0° |
| O15 | S1 | C27 | H17 | 179.0° | 60.0° |
| S1 | C27 | H15 | H16 | 120.0° | 120.0° |
| S1 | C27 | H15 | H17 | 120.0° | 120.0° |
| S1 | C27 | H16 | H17 | 120.0° | 120.0° |
| C17 | C16 | C26 | C22 | 175.8° | 180.0° |
| C17 | C16 | C22 | C10 | 152.0° | 90.0° |
| C17 | C16 | C22 | H6 | 87.5° | 30.0° |
| C17 | C16 | C22 | H7 | 31.5° | 150.0° |
| C17 | C16 | C26 | H8 | 177.0° | 179.8° |
| C26 | C16 | C22 | C10 | 32.3° | 90.0° |
| C26 | C16 | C17 | H5 | 178.4° | 180.0° |
| C26 | C16 | C22 | H6 | 88.2° | 150.0° |
| C26 | C16 | C22 | H7 | 152.8° | 30.0° |
| C16 | C22 | C10 | H6 | 120.5° | 120.0° |
| C16 | C22 | C10 | H7 | 120.5° | 119.9° |
| C16 | C22 | C10 | N18 | 128.3° | 180.0° |
| C16 | C22 | C10 | O21 | 49.9° | 0.0° |
| C22 | C16 | C17 | H5 | 2.5° | 0.0° |
| C16 | C22 | H6 | H7 | 118.5° | 120.0° |
| C22 | C16 | C26 | H8 | 1.1° | 0.2° |
| C22 | C10 | N18 | O21 | 178.0° | 180.0° |
| C22 | C10 | N18 | C19 | 179.3° | 175.3° |
| C10 | C22 | H6 | H7 | 118.4° | 120.0° |
| C22 | C10 | N18 | H11 | 0.7° | 4.6° |
| C10 | N18 | C19 | H11 | 180.0° | 179.9° |
| C10 | N18 | C19 | C29 | 135.7° | 146.6° |
| C10 | N18 | C19 | C13 | 43.9° | 33.3° |
| N18 | C10 | C22 | H6 | 7.7° | 60.0° |
| N18 | C10 | C22 | H7 | 111.2° | 60.1° |
| C19 | N18 | C10 | O21 | 1.3° | 4.7° |
| N18 | C19 | C29 | C13 | 179.6° | 179.9° |
| N18 | C19 | C29 | C25 | 179.1° | 180.0° |
| N18 | C19 | C13 | C7 | 176.4° | 180.0° |
| N18 | C19 | C13 | H4 | 3.6° | 0.1° |
| N18 | C19 | C29 | H20 | 1.0° | 0.0° |
| O21 | C10 | C22 | H6 | 170.5° | 120.0° |
| O21 | C10 | C22 | H7 | 70.6° | 120.0° |
| O21 | C10 | N18 | H11 | 178.7° | 175.4° |
| C19 | C29 | C25 | H20 | 180.0° | 180.0° |
| C19 | C29 | C25 | C9 | 3.1° | 0.0° |
| C29 | C19 | C13 | C7 | 3.3° | 0.0° |
| C29 | C19 | C13 | H4 | 176.8° | 180.0° |
| C29 | C19 | N18 | H11 | 44.3° | 33.4° |
| C19 | C29 | C25 | H14 | 176.9° | 180.0° |
| C25 | C29 | C19 | C13 | 0.6° | 0.1° |
| C29 | C25 | C9 | H14 | 180.0° | 179.9° |
| C29 | C25 | C9 | C7 | 4.0° | 0.0° |
| C29 | C25 | C9 | N5 | 179.3° | 179.6° |
| C19 | C13 | C7 | H4 | 180.0° | 179.9° |
| C19 | C13 | C7 | C9 | 2.3° | 0.0° |
| C19 | C13 | C7 | N3 | 178.8° | 180.0° |
| C13 | C19 | N18 | H11 | 136.1° | 146.6° |
| C13 | C19 | C29 | H20 | 179.4° | 180.0° |
| C25 | C9 | C7 | C13 | 1.3° | 0.0° |
| C25 | C9 | C7 | N5 | 177.4° | 179.7° |
| C25 | C9 | C7 | N3 | 177.8° | 180.0° |
| C25 | C9 | N5 | C4 | 177.4° | 179.9° |
| C9 | C25 | C29 | H20 | 176.9° | 180.0° |
| C13 | C7 | C9 | N3 | 179.1° | 180.0° |
| C13 | C7 | C9 | N5 | 178.8° | 179.7° |
| C13 | C7 | N3 | C4 | 178.9° | 180.0° |
| C13 | C7 | N3 | H1 | 1.1° | 0.2° |
| C7 | C9 | N5 | C4 | 0.5° | 0.5° |
| C9 | C7 | N3 | C4 | 0.1° | 0.0° |
| C9 | C7 | N3 | H1 | 179.9° | 179.7° |
| C9 | C7 | C13 | H4 | 177.7° | 179.9° |
| C7 | C9 | C25 | H14 | 176.0° | 179.9° |
| N5 | C9 | C7 | N3 | 0.4° | 0.3° |
| C9 | N5 | C4 | N3 | 0.5° | 0.5° |
| C9 | N5 | C4 | N24 | 177.1° | 179.5° |
| N5 | C9 | C25 | H14 | 0.7° | 0.4° |
| C7 | N3 | C4 | N5 | 0.2° | 0.3° |
| C7 | N3 | C4 | H1 | 180.0° | 179.8° |
| C7 | N3 | C4 | N24 | 177.1° | 179.8° |
| N3 | C7 | C13 | H4 | 1.2° | 0.1° |
| N5 | C4 | N3 | N24 | 177.3° | 180.0° |
| N5 | C4 | N3 | H1 | 179.8° | 180.0° |
| N5 | C4 | N24 | H12 | 0.0° | 179.9° |
| N5 | C4 | N24 | H13 | 120.0° | 0.0° |
| N3 | C4 | N24 | H12 | 177.1° | 0.0° |
| N3 | C4 | N24 | H13 | 62.9° | 180.0° |
| N24 | C4 | N3 | H1 | 2.9° | 0.0° |
| C4 | N24 | H12 | H13 | 120.0° | 180.0° |
| H14 | C25 | C29 | H20 | 3.1° | 0.0° |
| H15 | C27 | H16 | H17 | 120.0° | 120.1° |
