QXP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S11 | doub | 1.42Å | 1.36Å | |
| S11 | O12 | doub | 1.42Å | 1.36Å | |
| S11 | N14 | sing | 1.66Å | 1.59Å | |
| S11 | N10 | sing | 1.66Å | 1.61Å | |
| O32 | C31 | sing | 1.43Å | 1.39Å | |
| N14 | C15 | sing | 1.46Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C31 | C16 | sing | 1.54Å | 1.52Å | |
| C31 | C29 | sing | 1.55Å | 1.53Å | |
| C16 | O17 | sing | 1.44Å | 1.36Å | |
| C29 | O30 | sing | 1.43Å | 1.35Å | |
| C29 | C18 | sing | 1.55Å | 1.53Å | |
| O17 | C18 | sing | 1.44Å | 1.39Å | |
| C18 | N19 | sing | 1.46Å | 1.47Å | |
| C20 | N19 | sing | 1.36Å | 1.38Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.29Å | Aromatic |
| N19 | C28 | sing | 1.37Å | 1.36Å | Aromatic |
| N21 | C22 | sing | 1.35Å | 1.38Å | Aromatic |
| C28 | C22 | doub | 1.41Å | 1.38Å | Aromatic |
| C28 | N27 | sing | 1.33Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.43Å | Aromatic |
| N27 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.38Å | 1.35Å | |
| C23 | N25 | doub | 1.33Å | 1.36Å | Aromatic |
| C26 | N25 | sing | 1.32Å | 1.36Å | Aromatic |
| C31 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C29 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 0.97Å | 1.00Å | |
| N24 | H12 | sing | 0.97Å | 1.00Å | |
| N24 | H13 | sing | 0.97Å | 1.00Å | |
| O30 | H14 | sing | 0.97Å | 0.95Å | |
| O32 | H15 | sing | 0.97Å | 0.95Å | |
| N10 | C1 | sing | 1.35Å | 24.54Å | |
| C1 | C2 | sing | 1.47Å | 0.00Å | |
| C2 | C3 | sing | 1.40Å | 0.00Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 0.00Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 0.00Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 0.00Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 0.00Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 0.00Å | |
| C4 | H16 | sing | 1.08Å | 0.00Å | |
| C5 | H17 | sing | 1.08Å | 0.00Å | |
| C6 | H18 | sing | 1.08Å | 0.00Å | |
| C7 | H19 | sing | 1.08Å | 0.00Å | |
| C3 | N1 | sing | 1.39Å | 0.00Å | |
| N1 | H10 | sing | 0.97Å | 0.00Å | |
| N1 | H20 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S11 | O12 | 111.4° | 123.2° |
| O13 | S11 | N14 | 105.3° | 106.4° |
| O13 | S11 | N10 | 122.0° | 106.4° |
| O12 | S11 | N14 | 110.6° | 106.4° |
| O12 | S11 | N10 | 106.8° | 106.4° |
| N14 | S11 | N10 | 99.9° | 107.2° |
| S11 | N14 | C15 | 119.3° | 120.0° |
| S11 | N14 | H11 | 107.0° | 120.0° |
| S11 | N10 | H9 | 96.4° | 120.0° |
| S11 | N10 | C1 | 167.2° | 120.0° |
| O32 | C31 | C16 | 107.8° | 110.5° |
| O32 | C31 | C29 | 117.9° | 110.5° |
| O32 | C31 | H1 | 111.9° | 110.5° |
| C31 | O32 | H15 | 109.5° | 114.0° |
| N14 | C15 | C16 | 117.9° | 109.5° |
| N14 | C15 | H2 | 107.3° | 109.4° |
| N14 | C15 | H3 | 107.3° | 109.5° |
| C15 | N14 | H11 | 107.0° | 120.0° |
| C15 | C16 | C31 | 106.2° | 109.9° |
| C15 | C16 | O17 | 110.9° | 109.9° |
| C16 | C15 | H2 | 107.3° | 109.5° |
| C16 | C15 | H3 | 107.3° | 109.5° |
| C15 | C16 | H6 | 111.3° | 109.8° |
| C16 | C31 | C29 | 98.5° | 104.2° |
| C31 | C16 | O17 | 102.4° | 107.3° |
| C16 | C31 | H1 | 110.0° | 110.5° |
| C31 | C16 | H6 | 111.4° | 109.9° |
| C31 | C29 | O30 | 107.8° | 110.9° |
| C31 | C29 | C18 | 102.3° | 102.1° |
| C29 | C31 | H1 | 109.8° | 110.5° |
| C31 | C29 | H8 | 111.7° | 110.9° |
| C16 | O17 | C18 | 111.8° | 107.0° |
| O17 | C16 | H6 | 114.0° | 110.0° |
| O30 | C29 | C18 | 107.8° | 110.9° |
| O30 | C29 | H8 | 114.8° | 110.8° |
| C29 | O30 | H14 | 109.5° | 114.0° |
| C29 | C18 | O17 | 104.4° | 103.5° |
| C29 | C18 | N19 | 112.1° | 110.6° |
| C29 | C18 | H5 | 109.7° | 110.6° |
| C18 | C29 | H8 | 111.6° | 110.9° |
| O17 | C18 | N19 | 108.5° | 110.6° |
| O17 | C18 | H5 | 111.7° | 110.8° |
| C18 | N19 | C20 | 123.8° | 126.3° |
| C18 | N19 | C28 | 130.5° | 126.3° |
| N19 | C18 | H5 | 110.5° | 110.5° |
| N19 | C20 | N21 | 111.8° | 109.9° |
| C20 | N19 | C28 | 105.7° | 107.5° |
| N19 | C20 | H4 | 124.1° | 125.1° |
| C20 | N21 | C22 | 107.1° | 109.5° |
| N21 | C20 | H4 | 124.1° | 125.0° |
| N19 | C28 | C22 | 107.2° | 106.0° |
| N19 | C28 | N27 | 129.4° | 134.9° |
| N21 | C22 | C28 | 108.2° | 107.1° |
| N21 | C22 | C23 | 133.2° | 134.7° |
| C22 | C28 | N27 | 123.4° | 119.1° |
| C28 | C22 | C23 | 118.6° | 118.2° |
| C28 | N27 | C26 | 114.3° | 120.7° |
| C22 | C23 | N24 | 123.0° | 120.8° |
| C22 | C23 | N25 | 118.4° | 118.5° |
| N27 | C26 | N25 | 127.9° | 122.4° |
| N27 | C26 | H7 | 116.1° | 118.8° |
| N24 | C23 | N25 | 118.7° | 120.8° |
| C23 | N24 | H12 | 109.5° | 120.0° |
| C23 | N24 | H13 | 109.5° | 120.1° |
| C23 | N25 | C26 | 117.4° | 121.2° |
| N25 | C26 | H7 | 116.0° | 118.8° |
| H2 | C15 | H3 | 109.4° | 109.4° |
| H9 | N10 | C1 | 96.4° | 120.0° |
| H12 | N24 | H13 | 109.5° | 120.0° |
| N10 | C1 | C2 | 90.0° | 120.0° |
| N10 | C1 | O1 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 120.2° |
| C1 | C2 | C7 | 90.0° | 120.2° |
| C2 | C1 | O1 | 90.0° | 120.0° |
| C2 | C3 | C4 | 90.0° | 119.7° |
| C3 | C2 | C7 | 90.0° | 119.6° |
| C2 | C3 | N1 | 90.0° | 120.2° |
| C3 | C4 | C5 | 90.0° | 120.0° |
| C3 | C4 | H16 | 90.0° | 120.0° |
| C4 | C3 | N1 | 90.0° | 120.2° |
| C4 | C5 | C6 | 90.0° | 120.5° |
| C5 | C4 | H16 | 90.0° | 120.0° |
| C4 | C5 | H17 | 90.0° | 119.8° |
| C5 | C6 | C7 | 90.0° | 120.3° |
| C6 | C5 | H17 | 90.0° | 119.8° |
| C5 | C6 | H18 | 90.0° | 119.8° |
| C6 | C7 | C2 | 90.0° | 119.9° |
| C7 | C6 | H18 | 90.0° | 119.8° |
| C6 | C7 | H19 | 90.0° | 120.0° |
| C2 | C7 | H19 | 90.0° | 120.0° |
| C3 | N1 | H10 | 90.0° | 120.0° |
| C3 | N1 | H20 | 90.0° | 120.0° |
| H10 | N1 | H20 | 90.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S11 | O12 | N14 | 116.7° | 123.0° |
| O13 | S11 | O12 | N10 | 135.5° | 123.0° |
| O13 | S11 | N14 | N10 | 127.3° | 113.6° |
| O13 | S11 | N14 | C15 | 65.9° | 178.5° |
| O13 | S11 | N10 | H9 | 154.1° | 131.4° |
| O13 | S11 | N14 | H11 | 55.5° | 1.4° |
| O13 | S11 | N10 | C1 | 25.9° | 48.5° |
| O12 | S11 | N14 | N10 | 112.3° | 113.5° |
| O12 | S11 | N14 | C15 | 173.6° | 48.5° |
| O12 | S11 | N10 | H9 | 24.5° | 1.5° |
| O12 | S11 | N14 | H11 | 65.0° | 131.5° |
| O12 | S11 | N10 | C1 | 155.5° | 178.5° |
| S11 | N14 | C15 | H11 | 121.4° | 179.9° |
| S11 | N14 | C15 | C16 | 153.5° | 165.0° |
| S11 | N14 | C15 | H2 | 32.2° | 45.0° |
| S11 | N14 | C15 | H3 | 85.3° | 75.0° |
| N14 | S11 | N10 | H9 | 90.7° | 115.0° |
| N14 | S11 | N10 | C1 | 89.3° | 65.0° |
| N10 | S11 | N14 | C15 | 61.3° | 65.0° |
| S11 | N10 | H9 | C1 | 180.0° | 179.9° |
| N10 | S11 | N14 | H11 | 177.3° | 115.0° |
| S11 | N10 | C1 | C2 | 90.0° | 180.0° |
| S11 | N10 | C1 | O1 | 90.0° | 0.0° |
| O32 | C31 | C16 | C15 | 76.0° | 119.8° |
| O32 | C31 | C16 | C29 | 123.0° | 118.7° |
| O32 | C31 | C16 | H1 | 122.2° | 122.6° |
| O32 | C31 | C29 | H1 | 129.8° | 122.7° |
| O32 | C31 | C16 | O17 | 167.6° | 120.7° |
| O32 | C31 | C29 | O30 | 38.5° | 20.4° |
| O32 | C31 | C29 | C18 | 152.1° | 97.9° |
| O32 | C31 | C16 | H6 | 45.4° | 1.1° |
| O32 | C31 | C29 | H8 | 88.4° | 144.0° |
| N14 | C15 | C16 | H2 | 121.2° | 120.0° |
| N14 | C15 | C16 | H3 | 121.2° | 120.0° |
| N14 | C15 | C16 | C31 | 161.7° | 175.0° |
| N14 | C15 | C16 | O17 | 87.8° | 67.2° |
| N14 | C15 | H2 | H3 | 116.1° | 120.0° |
| N14 | C15 | C16 | H6 | 40.3° | 54.0° |
| C15 | C16 | C31 | O17 | 116.4° | 119.4° |
| C15 | C16 | C31 | H6 | 121.4° | 121.0° |
| C15 | C16 | C31 | C29 | 161.0° | 121.5° |
| C15 | C16 | O17 | H6 | 126.6° | 121.1° |
| C15 | C16 | O17 | C18 | 149.9° | 145.9° |
| C15 | C16 | C31 | H1 | 46.2° | 2.8° |
| C16 | C15 | H2 | H3 | 116.2° | 120.0° |
| C16 | C15 | N14 | H11 | 85.1° | 15.0° |
| C16 | C31 | C29 | H1 | 114.9° | 118.6° |
| C31 | C16 | O17 | H6 | 120.4° | 119.5° |
| C16 | C31 | C29 | O30 | 76.9° | 139.1° |
| C16 | C31 | C29 | C18 | 36.7° | 20.9° |
| C31 | C16 | O17 | C18 | 36.9° | 26.5° |
| C31 | C16 | C15 | H2 | 77.1° | 55.0° |
| C31 | C16 | C15 | H3 | 40.4° | 65.0° |
| C16 | C31 | C29 | H8 | 156.2° | 97.3° |
| C16 | C31 | O32 | H15 | 180.0° | 180.0° |
| C29 | C31 | C16 | O17 | 44.6° | 2.0° |
| C31 | C29 | O30 | C18 | 109.8° | 112.7° |
| C31 | C29 | O30 | H8 | 125.1° | 123.6° |
| C31 | C29 | C18 | H8 | 119.5° | 118.2° |
| C31 | C29 | C18 | O17 | 17.4° | 37.0° |
| C31 | C29 | C18 | N19 | 99.8° | 155.5° |
| C31 | C29 | C18 | H5 | 137.2° | 81.7° |
| C29 | C31 | C16 | H6 | 77.6° | 117.6° |
| C31 | C29 | O30 | H14 | 180.0° | 61.4° |
| C29 | C31 | O32 | H15 | 69.8° | 65.2° |
| C16 | O17 | C18 | C29 | 12.1° | 40.0° |
| C16 | O17 | C18 | N19 | 131.8° | 158.6° |
| O17 | C16 | C31 | H1 | 70.2° | 116.6° |
| O17 | C16 | C15 | H2 | 33.4° | 172.8° |
| O17 | C16 | C15 | H3 | 151.0° | 52.8° |
| C16 | O17 | C18 | H5 | 106.3° | 78.5° |
| O30 | C29 | C18 | H8 | 126.9° | 123.6° |
| O30 | C29 | C18 | O17 | 96.1° | 155.3° |
| O30 | C29 | C18 | N19 | 146.7° | 86.2° |
| O30 | C29 | C31 | H1 | 168.2° | 102.3° |
| O30 | C29 | C18 | H5 | 23.7° | 36.5° |
| C29 | C18 | O17 | N19 | 119.6° | 118.5° |
| C29 | C18 | O17 | H5 | 118.4° | 118.6° |
| C29 | C18 | N19 | H5 | 122.6° | 122.8° |
| C29 | C18 | N19 | C20 | 102.0° | 92.9° |
| C29 | C18 | N19 | C28 | 78.5° | 87.1° |
| C18 | C29 | C31 | H1 | 78.2° | 139.5° |
| C18 | C29 | O30 | H14 | 70.1° | 174.1° |
| O17 | C18 | N19 | H5 | 122.7° | 123.1° |
| O17 | C18 | N19 | C20 | 12.7° | 21.2° |
| O17 | C18 | N19 | C28 | 166.8° | 158.7° |
| C18 | O17 | C16 | H6 | 83.5° | 93.0° |
| O17 | C18 | C29 | H8 | 137.0° | 81.2° |
| C18 | N19 | C20 | C28 | 179.6° | 180.0° |
| C18 | N19 | C20 | N21 | 179.7° | 180.0° |
| C18 | N19 | C28 | C22 | 179.3° | 180.0° |
| C18 | N19 | C28 | N27 | 0.7° | 0.1° |
| C18 | N19 | C20 | H4 | 0.3° | 0.2° |
| N19 | C18 | C29 | H8 | 19.8° | 37.3° |
| N19 | C20 | N21 | H4 | 180.0° | 179.8° |
| N19 | C20 | N21 | C22 | 0.4° | 0.1° |
| C20 | N19 | C28 | C22 | 0.3° | 0.0° |
| C20 | N19 | C28 | N27 | 179.8° | 180.0° |
| C20 | N19 | C18 | H5 | 135.4° | 144.3° |
| N21 | C20 | N19 | C28 | 0.1° | 0.1° |
| C20 | N21 | C22 | C28 | 0.5° | 0.0° |
| C20 | N21 | C22 | C23 | 179.5° | 180.0° |
| N19 | C28 | C22 | N21 | 0.5° | 0.0° |
| N19 | C28 | C22 | N27 | 180.0° | 180.0° |
| N19 | C28 | C22 | C23 | 179.5° | 180.0° |
| N19 | C28 | N27 | C26 | 179.2° | 180.0° |
| C28 | N19 | C20 | H4 | 179.9° | 179.8° |
| C28 | N19 | C18 | H5 | 44.1° | 35.7° |
| N21 | C22 | C28 | C23 | 180.0° | 180.0° |
| N21 | C22 | C28 | N27 | 179.5° | 179.9° |
| N21 | C22 | C23 | N24 | 0.1° | 0.1° |
| N21 | C22 | C23 | N25 | 179.7° | 180.0° |
| C22 | N21 | C20 | H4 | 179.6° | 179.7° |
| C22 | C28 | N27 | C26 | 0.8° | 0.0° |
| C28 | C22 | C23 | N24 | 179.9° | 180.0° |
| C28 | C22 | C23 | N25 | 0.3° | 0.0° |
| N27 | C28 | C22 | C23 | 0.5° | 0.0° |
| C28 | N27 | C26 | N25 | 1.1° | 0.0° |
| C28 | N27 | C26 | H7 | 178.9° | 180.0° |
| C22 | C23 | N24 | N25 | 179.6° | 180.0° |
| C22 | C23 | N25 | C26 | 0.5° | 0.0° |
| C22 | C23 | N24 | H12 | 179.5° | 180.0° |
| C22 | C23 | N24 | H13 | 60.4° | 0.1° |
| N27 | C26 | N25 | C23 | 1.0° | 0.0° |
| N27 | C26 | N25 | H7 | 180.0° | 180.0° |
| N24 | C23 | N25 | C26 | 179.9° | 180.0° |
| C23 | N24 | H12 | H13 | 120.0° | 180.0° |
| C23 | N25 | C26 | H7 | 179.0° | 180.0° |
| N25 | C23 | N24 | H12 | 0.0° | 0.0° |
| N25 | C23 | N24 | H13 | 120.0° | 179.9° |
| H1 | C31 | C16 | H6 | 167.6° | 123.8° |
| H1 | C31 | C29 | H8 | 41.3° | 21.3° |
| H1 | C31 | O32 | H15 | 59.0° | 57.4° |
| H2 | C15 | C16 | H6 | 161.5° | 66.0° |
| H2 | C15 | N14 | H11 | 153.6° | 135.1° |
| H3 | C15 | C16 | H6 | 81.0° | 174.0° |
| H3 | C15 | N14 | H11 | 36.1° | 105.0° |
| H5 | C18 | C29 | H8 | 103.3° | 160.1° |
| H8 | C29 | O30 | H14 | 54.9° | 62.2° |
| H9 | N10 | C1 | C2 | 90.0° | 0.1° |
| H9 | N10 | C1 | O1 | 90.0° | 180.0° |
| N10 | C1 | C2 | O1 | 90.0° | 180.0° |
| N10 | C1 | C2 | C3 | 90.0° | 174.4° |
| N10 | C1 | C2 | C7 | 90.0° | 5.9° |
| C1 | C2 | C3 | C7 | 90.0° | 179.7° |
| C1 | C2 | C3 | C4 | 90.0° | 180.0° |
| C1 | C2 | C7 | C6 | 90.0° | 179.7° |
| C1 | C2 | C7 | H19 | 90.0° | 0.3° |
| C1 | C2 | C3 | N1 | 90.0° | 0.0° |
| C2 | C3 | C4 | N1 | 90.0° | 180.0° |
| C2 | C3 | C4 | C5 | 90.0° | 0.0° |
| C3 | C2 | C7 | C6 | 90.0° | 0.5° |
| C3 | C2 | C1 | O1 | 90.0° | 5.6° |
| C2 | C3 | C4 | H16 | 90.0° | 180.0° |
| C3 | C2 | C7 | H19 | 90.0° | 180.0° |
| C2 | C3 | N1 | H10 | 90.0° | 5.5° |
| C2 | C3 | N1 | H20 | 90.0° | 174.4° |
| C3 | C4 | C5 | H16 | 90.0° | 179.9° |
| C3 | C4 | C5 | C6 | 90.0° | 0.0° |
| C4 | C3 | C2 | C7 | 90.0° | 0.2° |
| C3 | C4 | C5 | H17 | 90.0° | 180.0° |
| C4 | C3 | N1 | H10 | 90.0° | 174.5° |
| C4 | C3 | N1 | H20 | 90.0° | 5.6° |
| C4 | C5 | C6 | H17 | 90.0° | 180.0° |
| C4 | C5 | C6 | C7 | 90.0° | 0.3° |
| C4 | C5 | C6 | H18 | 90.0° | 180.0° |
| C5 | C4 | C3 | N1 | 90.0° | 180.0° |
| C5 | C6 | C7 | H18 | 90.0° | 179.7° |
| C5 | C6 | C7 | C2 | 90.0° | 0.6° |
| C6 | C5 | C4 | H16 | 90.0° | 179.9° |
| C5 | C6 | C7 | H19 | 90.0° | 180.0° |
| C6 | C7 | C2 | H19 | 90.0° | 179.5° |
| C7 | C6 | C5 | H17 | 90.0° | 179.7° |
| C7 | C2 | C1 | O1 | 90.0° | 174.1° |
| C2 | C7 | C6 | H18 | 90.0° | 179.7° |
| C7 | C2 | C3 | N1 | 90.0° | 179.7° |
| H16 | C4 | C5 | H17 | 90.0° | 0.1° |
| H16 | C4 | C3 | N1 | 90.0° | 0.1° |
| H17 | C5 | C6 | H18 | 90.0° | 0.0° |
| H18 | C6 | C7 | H19 | 90.0° | 0.3° |
| C3 | N1 | H10 | H20 | 90.0° | 180.0° |
