3LU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C14 | doub | 1.21Å | 1.26Å | |
| C14 | O5 | sing | 1.34Å | 1.25Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C7 | C13 | sing | 1.53Å | 1.53Å | |
| C7 | N3 | sing | 1.47Å | 1.46Å | |
| C7 | S2 | sing | 1.82Å | 1.77Å | |
| C13 | N1 | sing | 1.46Å | 1.45Å | |
| N3 | C15 | sing | 1.39Å | 1.34Å | |
| S2 | C9 | sing | 1.82Å | 1.75Å | |
| C9 | C10 | sing | 1.50Å | 1.50Å | |
| O7 | C8 | doub | 1.22Å | 1.25Å | |
| C15 | C8 | sing | 1.47Å | 1.47Å | |
| C15 | C10 | doub | 1.31Å | 1.34Å | |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| C8 | O8 | sing | 1.35Å | 1.25Å | |
| C10 | C16 | sing | 1.51Å | 1.50Å | |
| O4 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.49Å | |
| C5 | S1 | sing | 1.81Å | 1.68Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| S1 | O2 | doub | 1.42Å | 1.48Å | |
| S1 | O1 | sing | 1.52Å | 1.48Å | |
| C4 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O5 | H12 | sing | 0.97Å | 0.95Å | |
| O8 | H13 | sing | 0.97Å | 0.95Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | N2 | sing | 1.47Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| N2 | C19 | sing | 1.32Å | 32.69Å | Aromatic |
| C19 | C17 | doub | 1.38Å | 0.00Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 0.00Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 0.00Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 0.00Å | Aromatic |
| C22 | N2 | doub | 1.32Å | 32.69Å | Aromatic |
| C19 | H16 | sing | 1.08Å | 0.00Å | |
| C17 | H18 | sing | 1.08Å | 0.00Å | |
| C20 | H19 | sing | 1.08Å | 0.00Å | |
| C21 | H20 | sing | 1.08Å | 0.00Å | |
| C22 | H21 | sing | 1.08Å | 0.00Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C14 | O5 | 121.7° | 120.0° |
| O6 | C14 | C13 | 119.5° | 120.0° |
| O5 | C14 | C13 | 118.8° | 120.0° |
| C14 | O5 | H12 | 109.5° | 117.0° |
| C14 | C13 | C7 | 110.9° | 109.5° |
| C14 | C13 | N1 | 113.0° | 109.5° |
| C14 | C13 | H14 | 107.2° | 109.4° |
| C13 | C7 | N3 | 110.0° | 109.9° |
| C13 | C7 | S2 | 110.4° | 109.9° |
| C7 | C13 | N1 | 110.6° | 109.5° |
| C13 | C7 | H5 | 108.6° | 109.9° |
| C7 | C13 | H14 | 106.9° | 109.4° |
| N3 | C7 | S2 | 112.3° | 107.2° |
| C7 | N3 | C15 | 125.9° | 120.9° |
| N3 | C7 | H5 | 109.5° | 110.0° |
| C7 | N3 | H22 | 105.2° | 119.5° |
| C7 | S2 | C9 | 103.6° | 101.2° |
| S2 | C7 | H5 | 106.0° | 110.0° |
| C13 | N1 | C6 | 120.0° | 120.0° |
| C13 | N1 | H10 | 120.0° | 120.0° |
| N1 | C13 | H14 | 107.9° | 109.5° |
| N3 | C15 | C8 | 117.8° | 116.4° |
| N3 | C15 | C10 | 122.4° | 127.2° |
| C15 | N3 | H22 | 105.2° | 119.5° |
| S2 | C9 | C10 | 102.4° | 109.4° |
| S2 | C9 | H6 | 111.2° | 109.5° |
| S2 | C9 | H7 | 111.2° | 109.5° |
| C9 | C10 | C15 | 120.8° | 125.7° |
| C9 | C10 | C16 | 118.8° | 117.2° |
| C10 | C9 | H6 | 111.2° | 109.5° |
| C10 | C9 | H7 | 111.2° | 109.5° |
| O7 | C8 | C15 | 119.2° | 120.0° |
| O7 | C8 | O8 | 121.8° | 120.0° |
| C8 | C15 | C10 | 119.9° | 116.4° |
| C15 | C8 | O8 | 119.0° | 120.0° |
| C15 | C10 | C16 | 120.4° | 117.1° |
| N1 | C6 | O4 | 122.0° | 120.1° |
| N1 | C6 | C5 | 116.2° | 120.0° |
| C6 | N1 | H10 | 120.0° | 120.0° |
| C8 | O8 | H13 | 109.5° | 117.1° |
| C10 | C16 | H15 | 109.5° | 109.5° |
| C10 | C16 | N2 | 109.4° | 109.5° |
| C10 | C16 | H17 | 109.5° | 109.5° |
| O4 | C6 | C5 | 121.8° | 119.9° |
| C6 | C5 | S1 | 112.4° | 109.5° |
| C6 | C5 | C4 | 111.2° | 109.5° |
| C6 | C5 | H4 | 106.8° | 109.4° |
| O3 | S1 | C5 | 107.8° | 110.6° |
| O3 | S1 | O2 | 111.8° | 121.0° |
| O3 | S1 | O1 | 109.1° | 104.3° |
| S1 | C5 | C4 | 114.1° | 109.5° |
| C5 | S1 | O2 | 113.8° | 110.6° |
| C5 | S1 | O1 | 106.7° | 104.4° |
| S1 | C5 | H4 | 104.9° | 109.4° |
| C5 | C4 | C11 | 121.6° | 120.0° |
| C5 | C4 | C12 | 119.4° | 120.0° |
| C4 | C5 | H4 | 106.8° | 109.5° |
| O2 | S1 | O1 | 107.5° | 104.3° |
| S1 | O1 | H8 | 109.5° | 114.0° |
| C11 | C4 | C12 | 119.0° | 120.0° |
| C4 | C11 | C1 | 120.5° | 120.0° |
| C4 | C11 | H9 | 119.8° | 120.0° |
| C4 | C12 | C3 | 121.1° | 120.0° |
| C4 | C12 | H11 | 119.4° | 120.0° |
| C11 | C1 | C2 | 119.9° | 120.0° |
| C11 | C1 | H1 | 120.0° | 120.1° |
| C1 | C11 | H9 | 119.7° | 120.0° |
| C12 | C3 | C2 | 119.2° | 120.0° |
| C12 | C3 | H3 | 120.4° | 120.0° |
| C3 | C12 | H11 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.0° | 119.9° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.4° | 120.0° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H15 | C16 | N2 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| N2 | C16 | H17 | 109.5° | 109.5° |
| C16 | N2 | C19 | 35.8° | 119.1° |
| C16 | N2 | C22 | 35.8° | 119.1° |
| N2 | C19 | C17 | 90.0° | 120.8° |
| C19 | N2 | C22 | 0.0° | 121.8° |
| N2 | C19 | H16 | 90.0° | 119.6° |
| C19 | C17 | C20 | 90.0° | 119.1° |
| C17 | C19 | H16 | 90.0° | 119.6° |
| C19 | C17 | H18 | 90.0° | 120.4° |
| C17 | C20 | C21 | 90.0° | 118.4° |
| C20 | C17 | H18 | 90.0° | 120.4° |
| C17 | C20 | H19 | 90.0° | 120.8° |
| C20 | C21 | C22 | 90.0° | 119.2° |
| C21 | C20 | H19 | 90.0° | 120.8° |
| C20 | C21 | H20 | 90.0° | 120.4° |
| C21 | C22 | N2 | 90.0° | 120.7° |
| C22 | C21 | H20 | 90.0° | 120.4° |
| C21 | C22 | H21 | 90.0° | 119.7° |
| N2 | C22 | H21 | 90.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C14 | O5 | C13 | 178.3° | 180.0° |
| O6 | C14 | C13 | C7 | 26.5° | 120.0° |
| O6 | C14 | C13 | N1 | 151.4° | 0.0° |
| O6 | C14 | O5 | H12 | 0.0° | 0.0° |
| O6 | C14 | C13 | H14 | 89.9° | 120.0° |
| O5 | C14 | C13 | C7 | 155.2° | 60.0° |
| O5 | C14 | C13 | N1 | 30.3° | 180.0° |
| O5 | C14 | C13 | H14 | 88.4° | 60.0° |
| C14 | C13 | C7 | N1 | 126.2° | 120.0° |
| C14 | C13 | C7 | H14 | 116.6° | 120.0° |
| C14 | C13 | C7 | N3 | 72.1° | 60.0° |
| C14 | C13 | C7 | S2 | 163.4° | 57.7° |
| C14 | C13 | N1 | H14 | 118.3° | 120.0° |
| C14 | C13 | N1 | C6 | 122.4° | 85.0° |
| C14 | C13 | C7 | H5 | 47.6° | 178.9° |
| C14 | C13 | N1 | H10 | 57.6° | 95.1° |
| C13 | C14 | O5 | H12 | 178.3° | 180.0° |
| C13 | C7 | N3 | S2 | 123.4° | 119.4° |
| C13 | C7 | N3 | H5 | 119.2° | 121.1° |
| C13 | C7 | S2 | H5 | 117.4° | 121.1° |
| C7 | C13 | N1 | H14 | 116.6° | 120.0° |
| C13 | C7 | N3 | C15 | 135.6° | 164.2° |
| C13 | C7 | S2 | C9 | 160.9° | 175.7° |
| C7 | C13 | N1 | C6 | 112.6° | 155.0° |
| C7 | C13 | N1 | H10 | 67.4° | 24.9° |
| C13 | C7 | N3 | H22 | 13.5° | 15.9° |
| N3 | C7 | S2 | H5 | 119.5° | 119.5° |
| N3 | C7 | C13 | N1 | 54.0° | 180.0° |
| C7 | N3 | C15 | H22 | 122.2° | 180.0° |
| N3 | C7 | S2 | C9 | 37.7° | 56.3° |
| C7 | N3 | C15 | C8 | 174.7° | 165.2° |
| C7 | N3 | C15 | C10 | 5.9° | 14.8° |
| N3 | C7 | C13 | H14 | 171.3° | 60.0° |
| S2 | C7 | C13 | N1 | 70.5° | 62.3° |
| S2 | C7 | N3 | C15 | 12.2° | 44.8° |
| C7 | S2 | C9 | C10 | 56.5° | 45.2° |
| C7 | S2 | C9 | H6 | 62.4° | 165.1° |
| C7 | S2 | C9 | H7 | 175.3° | 74.8° |
| S2 | C7 | C13 | H14 | 46.8° | 177.7° |
| S2 | C7 | N3 | H22 | 109.9° | 135.3° |
| C13 | N1 | C6 | H10 | 180.0° | 179.9° |
| C13 | N1 | C6 | O4 | 1.7° | 0.1° |
| C13 | N1 | C6 | C5 | 177.1° | 180.0° |
| N1 | C13 | C7 | H5 | 173.8° | 58.9° |
| N3 | C15 | C10 | C9 | 34.2° | 0.9° |
| N3 | C15 | C8 | O7 | 120.4° | 75.6° |
| N3 | C15 | C8 | C10 | 179.4° | 180.0° |
| N3 | C15 | C8 | O8 | 59.0° | 104.3° |
| N3 | C15 | C10 | C16 | 143.7° | 179.2° |
| C15 | N3 | C7 | H5 | 105.1° | 74.7° |
| S2 | C9 | C10 | H6 | 118.8° | 119.9° |
| S2 | C9 | C10 | H7 | 118.9° | 120.0° |
| S2 | C9 | C10 | C15 | 60.1° | 21.3° |
| S2 | C9 | C10 | C16 | 117.8° | 158.8° |
| C9 | S2 | C7 | H5 | 81.7° | 63.2° |
| S2 | C9 | H6 | H7 | 123.3° | 120.1° |
| C9 | C10 | C15 | C8 | 146.4° | 179.1° |
| C9 | C10 | C15 | C16 | 177.9° | 180.0° |
| C10 | C9 | H6 | H7 | 123.3° | 120.1° |
| C9 | C10 | C16 | H15 | 60.1° | 35.8° |
| C9 | C10 | C16 | N2 | 60.0° | 84.1° |
| C9 | C10 | C16 | H17 | 180.0° | 155.8° |
| O7 | C8 | C15 | O8 | 179.4° | 180.0° |
| O7 | C8 | C15 | C10 | 60.2° | 104.3° |
| O7 | C8 | O8 | H13 | 0.0° | 0.0° |
| C8 | C15 | C10 | C16 | 35.7° | 0.8° |
| C15 | C8 | O8 | H13 | 179.4° | 179.9° |
| C8 | C15 | N3 | H22 | 63.1° | 14.8° |
| C10 | C15 | C8 | O8 | 120.4° | 75.7° |
| C15 | C10 | C9 | H6 | 58.7° | 141.2° |
| C15 | C10 | C9 | H7 | 179.0° | 98.7° |
| C15 | C10 | C16 | H15 | 117.9° | 144.1° |
| C15 | C10 | C16 | N2 | 122.1° | 95.9° |
| C15 | C10 | C16 | H17 | 2.1° | 24.1° |
| C10 | C15 | N3 | H22 | 116.3° | 165.2° |
| N1 | C6 | O4 | C5 | 178.7° | 179.9° |
| N1 | C6 | C5 | S1 | 140.8° | 89.9° |
| N1 | C6 | C5 | C4 | 89.8° | 150.0° |
| N1 | C6 | C5 | H4 | 26.3° | 30.0° |
| C6 | N1 | C13 | H14 | 4.0° | 35.0° |
| C16 | C10 | C9 | H6 | 123.3° | 38.8° |
| C16 | C10 | C9 | H7 | 1.1° | 81.3° |
| C10 | C16 | H15 | N2 | 120.0° | 120.0° |
| C10 | C16 | H15 | H17 | 120.0° | 120.0° |
| C10 | C16 | N2 | H17 | 120.0° | 120.0° |
| C10 | C16 | N2 | C19 | 77.5° | 96.5° |
| C10 | C16 | N2 | C22 | 77.5° | 83.8° |
| O4 | C6 | C5 | S1 | 40.4° | 90.0° |
| O4 | C6 | C5 | C4 | 89.0° | 30.1° |
| O4 | C6 | C5 | H4 | 154.9° | 150.0° |
| O4 | C6 | N1 | H10 | 178.3° | 180.0° |
| C6 | C5 | S1 | O3 | 40.9° | 171.6° |
| C6 | C5 | S1 | C4 | 127.8° | 120.0° |
| C6 | C5 | S1 | H4 | 115.6° | 120.0° |
| C6 | C5 | C4 | H4 | 116.1° | 120.0° |
| C6 | C5 | S1 | O2 | 83.6° | 51.6° |
| C6 | C5 | S1 | O1 | 157.9° | 60.0° |
| C6 | C5 | C4 | C11 | 50.7° | 120.0° |
| C6 | C5 | C4 | C12 | 128.7° | 60.6° |
| C5 | C6 | N1 | H10 | 2.9° | 0.1° |
| O3 | S1 | C5 | O2 | 124.5° | 136.8° |
| O3 | S1 | C5 | O1 | 117.0° | 111.6° |
| O3 | S1 | C5 | C4 | 168.7° | 51.6° |
| O3 | S1 | O2 | O1 | 119.7° | 116.7° |
| O3 | S1 | C5 | H4 | 74.7° | 68.4° |
| O3 | S1 | O1 | H8 | 121.4° | 63.9° |
| S1 | C5 | C4 | H4 | 115.5° | 120.0° |
| C5 | S1 | O2 | O1 | 118.0° | 111.7° |
| S1 | C5 | C4 | C11 | 77.7° | 120.0° |
| S1 | C5 | C4 | C12 | 102.9° | 59.5° |
| C5 | S1 | O1 | H8 | 122.5° | 180.0° |
| C4 | C5 | S1 | O2 | 44.2° | 171.6° |
| C4 | C5 | S1 | O1 | 74.2° | 60.0° |
| C5 | C4 | C11 | C12 | 179.4° | 179.4° |
| C5 | C4 | C11 | C1 | 179.6° | 180.0° |
| C5 | C4 | C12 | C3 | 179.9° | 179.7° |
| C5 | C4 | C11 | H9 | 0.4° | 0.5° |
| C5 | C4 | C12 | H11 | 0.1° | 0.6° |
| O2 | S1 | C5 | H4 | 160.8° | 68.4° |
| O2 | S1 | O1 | H8 | 0.0° | 63.9° |
| O1 | S1 | C5 | H4 | 42.3° | 180.0° |
| C4 | C11 | C1 | H9 | 180.0° | 179.5° |
| C11 | C4 | C12 | C3 | 0.7° | 0.9° |
| C4 | C11 | C1 | C2 | 0.9° | 0.0° |
| C4 | C11 | C1 | H1 | 179.1° | 179.8° |
| C11 | C4 | C5 | H4 | 166.8° | 0.0° |
| C11 | C4 | C12 | H11 | 179.3° | 180.0° |
| C12 | C4 | C11 | C1 | 1.0° | 0.5° |
| C4 | C12 | C3 | H11 | 180.0° | 179.2° |
| C4 | C12 | C3 | C2 | 0.2° | 0.6° |
| C4 | C12 | C3 | H3 | 179.8° | 179.5° |
| C12 | C4 | C5 | H4 | 12.6° | 179.4° |
| C12 | C4 | C11 | H9 | 179.0° | 180.0° |
| C11 | C1 | C2 | H1 | 180.0° | 179.8° |
| C11 | C1 | C2 | C3 | 0.3° | 0.2° |
| C11 | C1 | C2 | H2 | 179.6° | 179.7° |
| C12 | C3 | C2 | C1 | 0.0° | 0.1° |
| C12 | C3 | C2 | H3 | 180.0° | 179.9° |
| C12 | C3 | C2 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C11 | H9 | 179.1° | 179.5° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C12 | H11 | 179.8° | 179.8° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H1 | C1 | C11 | H9 | 0.9° | 0.3° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| H3 | C3 | C12 | H11 | 0.2° | 0.4° |
| H5 | C7 | C13 | H14 | 69.0° | 61.2° |
| H5 | C7 | N3 | H22 | 132.7° | 105.2° |
| H10 | N1 | C13 | H14 | 175.9° | 144.9° |
| H15 | C16 | N2 | H17 | 120.0° | 120.0° |
| H15 | C16 | N2 | C19 | 42.5° | 143.6° |
| H15 | C16 | N2 | C22 | 42.5° | 36.2° |
| C16 | N2 | C19 | C22 | 90.0° | 179.7° |
| C16 | N2 | C19 | C17 | 90.0° | 180.0° |
| C16 | N2 | C22 | C21 | 90.0° | 179.8° |
| C16 | N2 | C19 | H16 | 90.0° | 0.0° |
| C16 | N2 | C22 | H21 | 90.0° | 0.2° |
| H17 | C16 | N2 | C19 | 162.5° | 23.6° |
| H17 | C16 | N2 | C22 | 162.5° | 156.2° |
| N2 | C19 | C17 | H16 | 90.0° | 179.9° |
| N2 | C19 | C17 | C20 | 90.0° | 0.0° |
| C19 | N2 | C22 | C21 | 90.0° | 0.5° |
| N2 | C19 | C17 | H18 | 90.0° | 180.0° |
| C19 | N2 | C22 | H21 | 90.0° | 180.0° |
| C19 | C17 | C20 | H18 | 90.0° | 180.0° |
| C19 | C17 | C20 | C21 | 90.0° | 0.0° |
| C17 | C19 | N2 | C22 | 90.0° | 0.2° |
| C19 | C17 | C20 | H19 | 90.0° | 179.9° |
| C17 | C20 | C21 | H19 | 90.0° | 180.0° |
| C17 | C20 | C21 | C22 | 90.0° | 0.2° |
| C20 | C17 | C19 | H16 | 90.0° | 179.9° |
| C17 | C20 | C21 | H20 | 90.0° | 179.9° |
| C20 | C21 | C22 | H20 | 90.0° | 179.9° |
| C20 | C21 | C22 | N2 | 90.0° | 0.4° |
| C21 | C20 | C17 | H18 | 90.0° | 180.0° |
| C20 | C21 | C22 | H21 | 90.0° | 180.0° |
| C21 | C22 | N2 | H21 | 90.0° | 179.6° |
| C22 | C21 | C20 | H19 | 90.0° | 179.9° |
| C22 | N2 | C19 | H16 | 90.0° | 179.7° |
| N2 | C22 | C21 | H20 | 90.0° | 179.7° |
| H16 | C19 | C17 | H18 | 90.0° | 0.1° |
| H18 | C17 | C20 | H19 | 90.0° | 0.0° |
| H19 | C20 | C21 | H20 | 90.0° | 0.0° |
| H20 | C21 | C22 | H21 | 90.0° | 0.1° |
