QJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.47Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| C5 | N1 | sing | 1.46Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C15 | C10 | sing | 1.55Å | 1.52Å | |
| C15 | O2 | sing | 1.43Å | 1.44Å | |
| C4 | C2 | sing | 1.53Å | 1.50Å | |
| C10 | C13 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | sing | 1.44Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | C12 | sing | 1.52Å | 1.51Å | |
| O2 | C14 | sing | 1.44Å | 1.45Å | |
| N2 | C11 | doub | 1.28Å | 1.33Å | |
| C12 | S1 | sing | 1.84Å | 1.81Å | |
| C11 | S1 | sing | 1.76Å | 1.72Å | |
| C11 | N3 | sing | 1.38Å | 1.34Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | C7 | 122.5° | 120.0° |
| O1 | C6 | N1 | 124.6° | 119.9° |
| C9 | C8 | C7 | 60.5° | 60.0° |
| C8 | C9 | C7 | 60.0° | 60.0° |
| C8 | C9 | C10 | 119.9° | 117.5° |
| C9 | C8 | H12 | 119.9° | 117.5° |
| C9 | C8 | H13 | 119.9° | 117.5° |
| C8 | C9 | H20 | 115.0° | 117.5° |
| C8 | C7 | C6 | 120.1° | 117.5° |
| C8 | C7 | C9 | 59.5° | 60.0° |
| C8 | C7 | H1 | 114.8° | 117.5° |
| C7 | C8 | H12 | 119.9° | 117.5° |
| C7 | C8 | H13 | 119.9° | 117.5° |
| C7 | C6 | N1 | 112.9° | 120.1° |
| C6 | C7 | C9 | 120.9° | 117.5° |
| C6 | C7 | H1 | 115.4° | 115.6° |
| C6 | N1 | C5 | 121.2° | 120.0° |
| C6 | N1 | H5 | 119.4° | 120.0° |
| N1 | C5 | C4 | 108.5° | 109.4° |
| C5 | N1 | H5 | 119.4° | 120.0° |
| N1 | C5 | H6 | 109.7° | 109.5° |
| N1 | C5 | H7 | 109.7° | 109.5° |
| C5 | C4 | C3 | 115.8° | 117.5° |
| C5 | C4 | C2 | 115.9° | 117.5° |
| C4 | C5 | H6 | 109.7° | 109.5° |
| C4 | C5 | H7 | 109.7° | 109.4° |
| C5 | C4 | H8 | 117.5° | 115.5° |
| C7 | C9 | C10 | 121.1° | 117.5° |
| C9 | C7 | H1 | 114.6° | 117.5° |
| C7 | C9 | H20 | 114.7° | 117.5° |
| C9 | C10 | C15 | 112.8° | 110.5° |
| C9 | C10 | C13 | 111.7° | 110.5° |
| C9 | C10 | N2 | 113.1° | 110.4° |
| C10 | C9 | H20 | 115.1° | 115.5° |
| C4 | C3 | C2 | 59.9° | 60.0° |
| C3 | C4 | C2 | 59.9° | 60.0° |
| C3 | C4 | H8 | 117.5° | 117.6° |
| C4 | C3 | H9 | 120.0° | 117.5° |
| C4 | C3 | H10 | 120.0° | 117.5° |
| C3 | C2 | C4 | 60.3° | 60.0° |
| C3 | C2 | C1 | 119.1° | 117.5° |
| C2 | C3 | H9 | 120.0° | 117.5° |
| C2 | C3 | H10 | 120.0° | 117.5° |
| C3 | C2 | H11 | 115.6° | 117.6° |
| C10 | C15 | O2 | 105.0° | 107.4° |
| C15 | C10 | C13 | 101.2° | 101.8° |
| C15 | C10 | N2 | 105.1° | 107.9° |
| C10 | C15 | H16 | 110.6° | 109.9° |
| C10 | C15 | H17 | 110.6° | 109.8° |
| C15 | O2 | C14 | 109.7° | 109.9° |
| O2 | C15 | H16 | 110.6° | 109.9° |
| O2 | C15 | H17 | 110.6° | 109.9° |
| C4 | C2 | C1 | 119.8° | 117.5° |
| C2 | C4 | H8 | 117.6° | 117.5° |
| C4 | C2 | H11 | 115.6° | 117.5° |
| C13 | C10 | N2 | 112.2° | 115.4° |
| C10 | C13 | C14 | 103.1° | 102.1° |
| C10 | C13 | C12 | 114.3° | 113.0° |
| C10 | C13 | H21 | 108.0° | 110.3° |
| C10 | N2 | C11 | 129.4° | 130.6° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H11 | 115.4° | 115.5° |
| C14 | C13 | C12 | 115.3° | 111.6° |
| C13 | C14 | O2 | 105.6° | 104.7° |
| C13 | C14 | H14 | 110.4° | 110.4° |
| C13 | C14 | H15 | 110.4° | 110.5° |
| C14 | C13 | H21 | 107.9° | 109.9° |
| C13 | C12 | S1 | 111.6° | 109.3° |
| C13 | C12 | H18 | 108.9° | 109.4° |
| C13 | C12 | H19 | 108.9° | 109.9° |
| C12 | C13 | H21 | 107.9° | 109.9° |
| O2 | C14 | H14 | 110.4° | 110.4° |
| O2 | C14 | H15 | 110.4° | 110.3° |
| N2 | C11 | S1 | 122.2° | 122.7° |
| N2 | C11 | N3 | 120.9° | 118.6° |
| C12 | S1 | C11 | 104.6° | 98.8° |
| S1 | C12 | H18 | 108.9° | 109.4° |
| S1 | C12 | H19 | 108.9° | 109.4° |
| S1 | C11 | N3 | 117.0° | 118.6° |
| C11 | N3 | H22 | 120.0° | 120.0° |
| C11 | N3 | H23 | 120.0° | 120.0° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 115.6° |
| H12 | C8 | H13 | 109.4° | 115.6° |
| H14 | C14 | H15 | 109.5° | 110.4° |
| H16 | C15 | H17 | 109.5° | 109.9° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H22 | N3 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C8 | 35.4° | 68.7° |
| O1 | C6 | C7 | N1 | 179.6° | 179.9° |
| O1 | C6 | N1 | C5 | 6.7° | 0.0° |
| O1 | C6 | C7 | C9 | 34.9° | 0.1° |
| O1 | C6 | C7 | H1 | 179.7° | 145.6° |
| O1 | C6 | N1 | H5 | 173.3° | 180.0° |
| C9 | C8 | C7 | H12 | 109.6° | 107.5° |
| C9 | C8 | C7 | H13 | 109.6° | 107.4° |
| C8 | C9 | C7 | C6 | 109.0° | 107.5° |
| C8 | C9 | C7 | C10 | 108.9° | 107.5° |
| C8 | C9 | C7 | H20 | 105.7° | 107.5° |
| C8 | C9 | C10 | H20 | 143.8° | 145.7° |
| C8 | C9 | C10 | C15 | 67.5° | 65.3° |
| C8 | C9 | C10 | C13 | 179.3° | 177.1° |
| C8 | C9 | C10 | N2 | 51.5° | 54.1° |
| C9 | C8 | C7 | H1 | 105.1° | 107.5° |
| C9 | C8 | H12 | H13 | 144.5° | 145.7° |
| C8 | C7 | C6 | H1 | 144.3° | 145.7° |
| C8 | C7 | C6 | N1 | 145.0° | 111.2° |
| C7 | C8 | H12 | H13 | 144.4° | 145.7° |
| C7 | C6 | N1 | C5 | 173.6° | 180.0° |
| C6 | C7 | C9 | H1 | 145.6° | 145.0° |
| C6 | C7 | C9 | C10 | 142.1° | 145.0° |
| C7 | C6 | N1 | H5 | 6.4° | 0.1° |
| C6 | C7 | C8 | H12 | 140.0° | 0.1° |
| C6 | C7 | C8 | H13 | 0.7° | 145.0° |
| C6 | C7 | C9 | H20 | 3.3° | 0.0° |
| C6 | N1 | C5 | H5 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 176.3° | 179.9° |
| N1 | C6 | C7 | C9 | 144.7° | 179.9° |
| N1 | C6 | C7 | H1 | 0.7° | 34.5° |
| C6 | N1 | C5 | H6 | 56.5° | 60.1° |
| C6 | N1 | C5 | H7 | 63.8° | 60.0° |
| N1 | C5 | C4 | H6 | 119.9° | 120.0° |
| N1 | C5 | C4 | H7 | 119.8° | 120.0° |
| N1 | C5 | C4 | C3 | 154.1° | 116.4° |
| N1 | C5 | C4 | C2 | 86.8° | 175.0° |
| N1 | C5 | H6 | H7 | 120.5° | 120.1° |
| N1 | C5 | C4 | H8 | 59.7° | 29.3° |
| C5 | C4 | C3 | C2 | 106.2° | 107.5° |
| C5 | C4 | C3 | H8 | 146.2° | 145.0° |
| C5 | C4 | C2 | H8 | 146.5° | 144.9° |
| C5 | C4 | C2 | C1 | 145.2° | 145.0° |
| C4 | C5 | N1 | H5 | 3.7° | 0.0° |
| C4 | C5 | H6 | H7 | 120.4° | 120.0° |
| C5 | C4 | C3 | H9 | 3.2° | 0.0° |
| C5 | C4 | C3 | H10 | 144.3° | 145.1° |
| C5 | C4 | C2 | H11 | 0.0° | 0.0° |
| C7 | C9 | C10 | H20 | 145.3° | 145.7° |
| C7 | C9 | C10 | C15 | 138.4° | 133.9° |
| C7 | C9 | C10 | C13 | 108.4° | 114.2° |
| C7 | C9 | C10 | N2 | 19.4° | 14.6° |
| C9 | C10 | C15 | C13 | 119.5° | 117.4° |
| C9 | C10 | C15 | N2 | 123.6° | 120.8° |
| C9 | C10 | C15 | O2 | 156.3° | 139.3° |
| C9 | C10 | C13 | N2 | 128.2° | 126.1° |
| C9 | C10 | C13 | C14 | 157.7° | 152.0° |
| C9 | C10 | C13 | C12 | 76.4° | 88.1° |
| C9 | C10 | N2 | C11 | 105.7° | 122.9° |
| C10 | C9 | C7 | H1 | 3.5° | 0.0° |
| C10 | C9 | C8 | H12 | 1.3° | 145.0° |
| C10 | C9 | C8 | H13 | 139.5° | 0.0° |
| C9 | C10 | C15 | H16 | 37.0° | 101.2° |
| C9 | C10 | C15 | H17 | 84.4° | 19.8° |
| C9 | C10 | C13 | H21 | 43.7° | 35.2° |
| C4 | C3 | C2 | H9 | 109.4° | 107.5° |
| C4 | C3 | C2 | H10 | 109.4° | 107.5° |
| C3 | C4 | C2 | H8 | 107.4° | 107.6° |
| C4 | C3 | C2 | C1 | 109.7° | 107.5° |
| C3 | C4 | C5 | H6 | 34.3° | 123.6° |
| C3 | C4 | C5 | H7 | 86.0° | 3.6° |
| C4 | C3 | H9 | H10 | 144.8° | 145.7° |
| C4 | C3 | C2 | H11 | 106.1° | 107.5° |
| C3 | C2 | C1 | H11 | 144.3° | 145.8° |
| C3 | C2 | C1 | H2 | 180.0° | 128.6° |
| C3 | C2 | C1 | H3 | 60.0° | 111.4° |
| C3 | C2 | C1 | H4 | 60.0° | 8.6° |
| C2 | C3 | H9 | H10 | 144.8° | 145.7° |
| C10 | C15 | O2 | H16 | 119.3° | 119.5° |
| C10 | C15 | O2 | H17 | 119.3° | 119.4° |
| C15 | C10 | C13 | N2 | 111.6° | 116.5° |
| C15 | C10 | C13 | C14 | 37.5° | 34.6° |
| C15 | C10 | C13 | C12 | 163.4° | 154.5° |
| C10 | C15 | O2 | C14 | 21.8° | 0.8° |
| C15 | C10 | N2 | C11 | 130.9° | 116.2° |
| C10 | C15 | H16 | H17 | 122.1° | 120.9° |
| C15 | C10 | C9 | H20 | 76.3° | 80.4° |
| C15 | C10 | C13 | H21 | 76.5° | 82.2° |
| O2 | C15 | C10 | C13 | 36.8° | 21.9° |
| O2 | C15 | C10 | N2 | 80.1° | 99.9° |
| C15 | O2 | C14 | C13 | 2.3° | 23.4° |
| C15 | O2 | C14 | H14 | 117.0° | 142.3° |
| C15 | O2 | C14 | H15 | 121.7° | 95.5° |
| O2 | C15 | H16 | H17 | 122.1° | 121.1° |
| C4 | C2 | C1 | H11 | 145.3° | 145.6° |
| C4 | C2 | C1 | H2 | 109.6° | 60.0° |
| C4 | C2 | C1 | H3 | 130.4° | 180.0° |
| C4 | C2 | C1 | H4 | 10.4° | 60.1° |
| C2 | C4 | C5 | H6 | 33.1° | 55.0° |
| C2 | C4 | C5 | H7 | 153.4° | 65.0° |
| C10 | C13 | C14 | C12 | 125.3° | 120.9° |
| C10 | C13 | C14 | H21 | 114.1° | 117.0° |
| C10 | C13 | C12 | H21 | 120.2° | 123.6° |
| C10 | C13 | C14 | O2 | 25.5° | 36.4° |
| C13 | C10 | N2 | C11 | 21.8° | 3.2° |
| C10 | C13 | C12 | S1 | 59.0° | 63.0° |
| C10 | C13 | C14 | H14 | 93.9° | 155.2° |
| C10 | C13 | C14 | H15 | 144.9° | 82.4° |
| C13 | C10 | C15 | H16 | 82.4° | 141.4° |
| C13 | C10 | C15 | H17 | 156.2° | 97.5° |
| C10 | C13 | C12 | H18 | 61.4° | 56.9° |
| C10 | C13 | C12 | H19 | 179.3° | 177.0° |
| C13 | C10 | C9 | H20 | 36.9° | 31.5° |
| N2 | C10 | C13 | C14 | 74.1° | 82.0° |
| N2 | C10 | C13 | C12 | 51.8° | 38.0° |
| C10 | N2 | C11 | S1 | 1.5° | 0.9° |
| C10 | N2 | C11 | N3 | 179.3° | 179.1° |
| N2 | C10 | C15 | H16 | 160.6° | 19.6° |
| N2 | C10 | C15 | H17 | 39.2° | 140.7° |
| N2 | C10 | C9 | H20 | 164.7° | 160.3° |
| N2 | C10 | C13 | H21 | 171.9° | 161.3° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 119.9° |
| C1 | C2 | C4 | H8 | 1.2° | 0.0° |
| C1 | C2 | C3 | H9 | 140.9° | 145.1° |
| C1 | C2 | C3 | H10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H21 | 120.6° | 122.1° |
| C13 | C14 | O2 | H14 | 119.4° | 118.8° |
| C13 | C14 | O2 | H15 | 119.4° | 118.9° |
| C14 | C13 | C12 | S1 | 60.2° | 51.3° |
| C13 | C14 | H14 | H15 | 121.8° | 122.5° |
| C14 | C13 | C12 | H18 | 179.4° | 171.2° |
| C14 | C13 | C12 | H19 | 60.1° | 68.7° |
| C12 | C13 | C14 | O2 | 150.8° | 157.3° |
| C13 | C12 | S1 | H18 | 120.3° | 119.8° |
| C13 | C12 | S1 | H19 | 120.3° | 120.3° |
| C13 | C12 | S1 | C11 | 34.4° | 51.3° |
| C12 | C13 | C14 | H14 | 31.4° | 83.9° |
| C12 | C13 | C14 | H15 | 89.8° | 38.5° |
| C13 | C12 | H18 | H19 | 119.0° | 120.4° |
| O2 | C14 | H14 | H15 | 121.8° | 122.2° |
| C14 | O2 | C15 | H16 | 97.4° | 118.7° |
| C14 | O2 | C15 | H17 | 141.1° | 120.2° |
| O2 | C14 | C13 | H21 | 88.6° | 80.6° |
| N2 | C11 | S1 | C12 | 7.4° | 22.0° |
| N2 | C11 | S1 | N3 | 179.2° | 180.0° |
| N2 | C11 | N3 | H22 | 0.0° | 180.0° |
| N2 | C11 | N3 | H23 | 180.0° | 0.0° |
| C12 | S1 | C11 | N3 | 173.4° | 158.0° |
| S1 | C12 | H18 | H19 | 119.0° | 119.9° |
| S1 | C12 | C13 | H21 | 179.1° | 173.5° |
| C11 | S1 | C12 | H18 | 85.9° | 68.5° |
| C11 | S1 | C12 | H19 | 154.7° | 171.6° |
| S1 | C11 | N3 | H22 | 179.3° | 0.0° |
| S1 | C11 | N3 | H23 | 0.8° | 180.0° |
| C11 | N3 | H22 | H23 | 180.0° | 180.0° |
| H1 | C7 | C8 | H12 | 4.5° | 145.1° |
| H1 | C7 | C8 | H13 | 145.3° | 0.0° |
| H1 | C7 | C9 | H20 | 148.9° | 145.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | C2 | H11 | 35.7° | 85.6° |
| H3 | C1 | C2 | H11 | 84.2° | 34.4° |
| H4 | C1 | C2 | H11 | 155.7° | 154.3° |
| H5 | N1 | C5 | H6 | 123.5° | 120.0° |
| H5 | N1 | C5 | H7 | 116.2° | 120.0° |
| H6 | C5 | C4 | H8 | 179.6° | 90.6° |
| H7 | C5 | C4 | H8 | 60.1° | 149.4° |
| H8 | C4 | C3 | H9 | 143.0° | 145.0° |
| H8 | C4 | C3 | H10 | 1.9° | 0.0° |
| H8 | C4 | C2 | H11 | 146.5° | 144.9° |
| H9 | C3 | C2 | H11 | 3.3° | 0.0° |
| H10 | C3 | C2 | H11 | 144.5° | 145.0° |
| H12 | C8 | C9 | H20 | 145.1° | 0.0° |
| H13 | C8 | C9 | H20 | 4.3° | 145.0° |
| H14 | C14 | C13 | H21 | 152.0° | 38.2° |
| H15 | C14 | C13 | H21 | 30.8° | 160.6° |
| H18 | C12 | C13 | H21 | 58.8° | 66.7° |
| H19 | C12 | C13 | H21 | 60.5° | 53.4° |
