1QA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.21Å | 1.38Å | |
| O17 | C16 | sing | 1.34Å | 1.22Å | |
| C16 | C15 | sing | 1.51Å | 1.58Å | |
| C15 | N14 | sing | 1.47Å | 1.49Å | |
| C15 | C19 | sing | 1.51Å | 1.58Å | |
| N14 | C13 | sing | 1.35Å | 1.31Å | |
| C13 | O25 | doub | 1.21Å | 1.20Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C9 | sing | 1.51Å | 1.53Å | |
| C19 | C24 | doub | 1.38Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.47Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | N8 | sing | 1.31Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.44Å | Aromatic |
| N8 | C7 | doub | 1.30Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.70Å | Aromatic |
| C7 | S11 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.46Å | |
| N4 | C5 | doub | 1.33Å | 1.40Å | Aromatic |
| N4 | C3 | sing | 1.31Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.50Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | O26 | sing | 1.36Å | 1.35Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C27 | sing | 1.43Å | 1.40Å | |
| C27 | N28 | trip | 1.14Å | 1.15Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| O17 | H7 | sing | 0.97Å | 0.95Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| O26 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 121.9° | 120.0° |
| O18 | C16 | C15 | 113.7° | 120.0° |
| O17 | C16 | C15 | 124.4° | 120.0° |
| C16 | O17 | H7 | 109.5° | 117.0° |
| C16 | C15 | N14 | 109.8° | 109.5° |
| C16 | C15 | C19 | 109.6° | 109.5° |
| C16 | C15 | H6 | 108.3° | 109.5° |
| N14 | C15 | C19 | 111.5° | 109.5° |
| C15 | N14 | C13 | 129.9° | 120.0° |
| N14 | C15 | H6 | 109.4° | 109.4° |
| C15 | N14 | H12 | 115.0° | 120.0° |
| C15 | C19 | C24 | 122.6° | 120.0° |
| C15 | C19 | C20 | 119.3° | 120.0° |
| C19 | C15 | H6 | 108.2° | 109.4° |
| N14 | C13 | O25 | 112.3° | 120.0° |
| N14 | C13 | C12 | 128.4° | 120.0° |
| C13 | N14 | H12 | 115.0° | 120.0° |
| O25 | C13 | C12 | 119.3° | 120.0° |
| C13 | C12 | C9 | 116.1° | 109.5° |
| C13 | C12 | H4 | 107.8° | 109.5° |
| C13 | C12 | H5 | 107.8° | 109.5° |
| C12 | C9 | N8 | 121.1° | 122.1° |
| C12 | C9 | C10 | 123.0° | 122.1° |
| C9 | C12 | H4 | 107.8° | 109.5° |
| C9 | C12 | H5 | 107.8° | 109.5° |
| C24 | C19 | C20 | 118.0° | 120.0° |
| C19 | C24 | C23 | 120.6° | 120.0° |
| C19 | C24 | H11 | 119.7° | 120.0° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C19 | C20 | H8 | 119.4° | 119.9° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C23 | C24 | H11 | 119.7° | 120.0° |
| C24 | C23 | H13 | 120.0° | 120.0° |
| C20 | C21 | C22 | 119.6° | 120.0° |
| C21 | C20 | H8 | 119.4° | 120.1° |
| C20 | C21 | H9 | 120.2° | 119.9° |
| N8 | C9 | C10 | 115.9° | 115.8° |
| C9 | N8 | C7 | 110.7° | 117.1° |
| C9 | C10 | S11 | 110.2° | 108.2° |
| C9 | C10 | H3 | 124.9° | 125.9° |
| C23 | C22 | C21 | 120.6° | 120.0° |
| C23 | C22 | H10 | 119.7° | 120.0° |
| C22 | C23 | H13 | 120.0° | 120.0° |
| N8 | C7 | S11 | 112.2° | 109.1° |
| N8 | C7 | C5 | 127.4° | 125.5° |
| C22 | C21 | H9 | 120.2° | 120.0° |
| C21 | C22 | H10 | 119.7° | 120.0° |
| C10 | S11 | C7 | 91.1° | 89.8° |
| S11 | C10 | H3 | 124.9° | 125.9° |
| S11 | C7 | C5 | 120.4° | 125.4° |
| C7 | C5 | N4 | 120.1° | 119.6° |
| C7 | C5 | C6 | 122.7° | 119.6° |
| C5 | N4 | C3 | 122.6° | 121.8° |
| N4 | C5 | C6 | 117.2° | 120.7° |
| N4 | C3 | C2 | 120.8° | 120.8° |
| N4 | C3 | H2 | 119.6° | 119.6° |
| C5 | C6 | O26 | 125.1° | 120.4° |
| C5 | C6 | C1 | 119.5° | 119.1° |
| C3 | C2 | C1 | 118.8° | 119.2° |
| C3 | C2 | C27 | 121.7° | 120.4° |
| C2 | C3 | H2 | 119.6° | 119.6° |
| O26 | C6 | C1 | 115.4° | 120.5° |
| C6 | O26 | H14 | 109.5° | 114.0° |
| C6 | C1 | C2 | 121.0° | 118.4° |
| C6 | C1 | H1 | 119.5° | 120.8° |
| C1 | C2 | C27 | 119.5° | 120.4° |
| C2 | C1 | H1 | 119.5° | 120.8° |
| C2 | C27 | N28 | 178.9° | 180.0° |
| H4 | C12 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C15 | 179.8° | 179.9° |
| O18 | C16 | C15 | N14 | 23.6° | 0.1° |
| O18 | C16 | C15 | C19 | 146.4° | 119.9° |
| O18 | C16 | C15 | H6 | 95.8° | 120.1° |
| O18 | C16 | O17 | H7 | 0.0° | 0.1° |
| O17 | C16 | C15 | N14 | 156.5° | 180.0° |
| O17 | C16 | C15 | C19 | 33.7° | 60.0° |
| O17 | C16 | C15 | H6 | 84.1° | 60.0° |
| C16 | C15 | N14 | C19 | 121.7° | 120.0° |
| C16 | C15 | N14 | H6 | 118.7° | 120.0° |
| C16 | C15 | C19 | H6 | 117.8° | 120.0° |
| C16 | C15 | N14 | C13 | 132.6° | 85.0° |
| C16 | C15 | C19 | C24 | 77.3° | 100.0° |
| C16 | C15 | C19 | C20 | 103.1° | 79.8° |
| C15 | C16 | O17 | H7 | 179.9° | 180.0° |
| C16 | C15 | N14 | H12 | 47.4° | 95.0° |
| N14 | C15 | C19 | H6 | 120.3° | 119.9° |
| C15 | N14 | C13 | H12 | 180.0° | 180.0° |
| C15 | N14 | C13 | O25 | 179.4° | 0.0° |
| C15 | N14 | C13 | C12 | 0.2° | 180.0° |
| N14 | C15 | C19 | C24 | 160.9° | 140.0° |
| N14 | C15 | C19 | C20 | 18.7° | 40.3° |
| C19 | C15 | N14 | C13 | 105.7° | 155.0° |
| C15 | C19 | C24 | C20 | 179.6° | 179.7° |
| C15 | C19 | C24 | C23 | 179.7° | 179.8° |
| C15 | C19 | C20 | C21 | 179.7° | 180.0° |
| C15 | C19 | C20 | H8 | 0.3° | 0.0° |
| C15 | C19 | C24 | H11 | 0.3° | 0.0° |
| C19 | C15 | N14 | H12 | 74.3° | 25.0° |
| N14 | C13 | O25 | C12 | 179.6° | 179.9° |
| N14 | C13 | C12 | C9 | 93.8° | 180.0° |
| N14 | C13 | C12 | H4 | 27.1° | 60.0° |
| N14 | C13 | C12 | H5 | 145.2° | 60.0° |
| C13 | N14 | C15 | H6 | 13.9° | 35.0° |
| O25 | C13 | C12 | C9 | 85.7° | 0.0° |
| O25 | C13 | C12 | H4 | 153.3° | 120.1° |
| O25 | C13 | C12 | H5 | 35.3° | 120.0° |
| O25 | C13 | N14 | H12 | 0.6° | 180.0° |
| C13 | C12 | C9 | H4 | 121.0° | 120.0° |
| C13 | C12 | C9 | H5 | 121.0° | 120.0° |
| C13 | C12 | C9 | N8 | 129.8° | 55.0° |
| C13 | C12 | C9 | C10 | 50.2° | 124.6° |
| C13 | C12 | H4 | H5 | 116.9° | 120.0° |
| C12 | C13 | N14 | H12 | 179.8° | 0.0° |
| C12 | C9 | N8 | C10 | 180.0° | 179.6° |
| C12 | C9 | N8 | C7 | 179.8° | 180.0° |
| C12 | C9 | C10 | S11 | 179.9° | 179.8° |
| C12 | C9 | C10 | H3 | 0.1° | 0.4° |
| C9 | C12 | H4 | H5 | 117.0° | 119.9° |
| C19 | C24 | C23 | H11 | 180.0° | 179.7° |
| C24 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C24 | C23 | C22 | 0.0° | 0.5° |
| C24 | C19 | C15 | H6 | 40.6° | 20.1° |
| C24 | C19 | C20 | H8 | 180.0° | 179.7° |
| C19 | C24 | C23 | H13 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.5° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C15 | H6 | 139.0° | 160.2° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C20 | C19 | C24 | H11 | 179.9° | 179.8° |
| C24 | C23 | C22 | H13 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.0° | 0.3° |
| C24 | C23 | C22 | H10 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| N8 | C9 | C10 | S11 | 0.1° | 0.6° |
| C9 | N8 | C7 | S11 | 0.1° | 0.0° |
| C9 | N8 | C7 | C5 | 179.9° | 179.8° |
| N8 | C9 | C10 | H3 | 179.9° | 180.0° |
| N8 | C9 | C12 | H4 | 109.3° | 65.1° |
| N8 | C9 | C12 | H5 | 8.8° | 175.0° |
| C10 | C9 | N8 | C7 | 0.1° | 0.4° |
| C9 | C10 | S11 | H3 | 180.0° | 179.4° |
| C9 | C10 | S11 | C7 | 0.0° | 0.4° |
| C10 | C9 | C12 | H4 | 70.8° | 115.4° |
| C10 | C9 | C12 | H5 | 171.2° | 4.6° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | H11 | 180.0° | 179.8° |
| N8 | C7 | S11 | C10 | 0.1° | 0.2° |
| N8 | C7 | S11 | C5 | 180.0° | 179.8° |
| N8 | C7 | C5 | N4 | 0.2° | 0.2° |
| N8 | C7 | C5 | C6 | 179.6° | 179.5° |
| C22 | C21 | C20 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | H13 | 180.0° | 179.8° |
| C10 | S11 | C7 | C5 | 179.9° | 180.0° |
| S11 | C7 | C5 | N4 | 179.8° | 180.0° |
| S11 | C7 | C5 | C6 | 0.4° | 0.3° |
| C7 | S11 | C10 | H3 | 180.0° | 179.9° |
| C7 | C5 | N4 | C6 | 179.4° | 179.7° |
| C7 | C5 | N4 | C3 | 179.4° | 180.0° |
| C7 | C5 | C6 | O26 | 0.5° | 0.0° |
| C7 | C5 | C6 | C1 | 179.4° | 179.8° |
| C5 | N4 | C3 | C2 | 0.2° | 0.1° |
| N4 | C5 | C6 | O26 | 179.9° | 179.7° |
| N4 | C5 | C6 | C1 | 0.0° | 0.5° |
| C5 | N4 | C3 | H2 | 179.9° | 180.0° |
| C3 | N4 | C5 | C6 | 0.0° | 0.3° |
| N4 | C3 | C2 | H2 | 180.0° | 179.9° |
| N4 | C3 | C2 | C1 | 0.2° | 0.0° |
| N4 | C3 | C2 | C27 | 179.6° | 180.0° |
| C5 | C6 | O26 | C1 | 179.9° | 179.8° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C5 | C6 | O26 | H14 | 180.0° | 90.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C3 | C2 | C1 | C27 | 179.8° | 179.9° |
| C3 | C2 | C27 | N28 | 93.6° | 84.4° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| O26 | C6 | C1 | C2 | 179.8° | 179.7° |
| O26 | C6 | C1 | H1 | 0.2° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C27 | 179.6° | 179.8° |
| C1 | C6 | O26 | H14 | 0.1° | 90.2° |
| C1 | C2 | C27 | N28 | 86.2° | 95.6° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C27 | C2 | C1 | H1 | 0.4° | 0.1° |
| C27 | C2 | C3 | H2 | 0.4° | 0.1° |
| H6 | C15 | N14 | H12 | 166.1° | 145.0° |
| H8 | C20 | C21 | H9 | 0.0° | 0.0° |
| H9 | C21 | C22 | H10 | 0.0° | 0.0° |
| H10 | C22 | C23 | H13 | 0.0° | 0.2° |
| H11 | C24 | C23 | H13 | 0.0° | 0.2° |
