PQL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | trip | 1.14Å | 1.29Å | |
| C2 | C1 | sing | 1.47Å | 1.52Å | |
| C22 | C21 | sing | 1.55Å | 1.44Å | |
| C22 | S1 | sing | 1.83Å | 1.80Å | |
| C21 | S2 | sing | 1.82Å | 1.81Å | |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| S2 | C11 | sing | 1.81Å | 1.85Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C9 | sing | 1.55Å | 1.54Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C11 | S1 | sing | 1.82Å | 1.84Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | N4 | sing | 1.47Å | 1.46Å | |
| C10 | N4 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| N4 | C13 | sing | 1.35Å | 1.34Å | |
| C7 | O1 | doub | 1.21Å | 1.25Å | |
| C7 | N2 | sing | 1.34Å | 1.34Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | N5 | sing | 1.46Å | 1.45Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N5 | C19 | sing | 1.35Å | 1.33Å | |
| O4 | C19 | doub | 1.21Å | 1.22Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| F2 | C20 | sing | 1.40Å | 1.33Å | |
| C20 | F3 | sing | 1.40Å | 1.32Å | |
| C20 | F1 | sing | 1.40Å | 1.32Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| N2 | H31 | sing | 0.97Å | 1.00Å | |
| N5 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C2 | C1 | 122.3° | 180.0° |
| C2 | C1 | N1 | 110.5° | 109.5° |
| C2 | C1 | C3 | 109.2° | 109.4° |
| C2 | C1 | H17 | 108.6° | 109.4° |
| C21 | C22 | S1 | 107.5° | 105.1° |
| C22 | C21 | S2 | 111.2° | 107.0° |
| C22 | C21 | H13 | 109.0° | 109.9° |
| C22 | C21 | H14 | 109.0° | 110.1° |
| C21 | C22 | H15 | 110.0° | 110.3° |
| C21 | C22 | H16 | 110.0° | 110.2° |
| C22 | S1 | C11 | 90.7° | 99.4° |
| S1 | C22 | H15 | 110.0° | 110.4° |
| S1 | C22 | H16 | 110.0° | 110.3° |
| C21 | S2 | C11 | 94.8° | 101.7° |
| S2 | C21 | H13 | 109.0° | 109.9° |
| S2 | C21 | H14 | 109.1° | 110.0° |
| N1 | C1 | C3 | 110.8° | 109.5° |
| C1 | N1 | C8 | 121.8° | 120.0° |
| C1 | N1 | H1 | 119.1° | 120.0° |
| N1 | C1 | H17 | 109.4° | 109.5° |
| C1 | C3 | C4 | 114.5° | 109.4° |
| C3 | C1 | H17 | 108.3° | 109.5° |
| C1 | C3 | H28 | 108.2° | 109.5° |
| C1 | C3 | H29 | 108.2° | 109.5° |
| S2 | C11 | C12 | 111.4° | 111.8° |
| S2 | C11 | S1 | 108.0° | 106.1° |
| S2 | C11 | C10 | 110.4° | 112.0° |
| C11 | C12 | C9 | 104.9° | 102.7° |
| C12 | C11 | S1 | 113.0° | 111.6° |
| C12 | C11 | C10 | 100.8° | 103.7° |
| C11 | C12 | H18 | 110.6° | 110.7° |
| C11 | C12 | H19 | 110.6° | 110.7° |
| C12 | C9 | C8 | 110.1° | 109.9° |
| C12 | C9 | N4 | 102.6° | 107.4° |
| C9 | C12 | H18 | 110.6° | 110.8° |
| C9 | C12 | H19 | 110.6° | 110.8° |
| C12 | C9 | H30 | 110.7° | 109.9° |
| N1 | C8 | C9 | 116.5° | 120.0° |
| N1 | C8 | O2 | 123.1° | 120.0° |
| C8 | N1 | H1 | 119.1° | 120.0° |
| S1 | C11 | C10 | 113.1° | 111.7° |
| C11 | C10 | N4 | 102.6° | 104.6° |
| C11 | C10 | H8 | 111.1° | 110.4° |
| C11 | C10 | H9 | 111.2° | 110.5° |
| C3 | C4 | C5 | 117.9° | 110.5° |
| C3 | C4 | C7 | 110.8° | 110.5° |
| C3 | C4 | H3 | 108.1° | 110.6° |
| C4 | C3 | H28 | 108.2° | 109.5° |
| C4 | C3 | H29 | 108.2° | 109.4° |
| C9 | C8 | O2 | 120.3° | 120.0° |
| C8 | C9 | N4 | 110.7° | 109.8° |
| C8 | C9 | H30 | 110.8° | 109.8° |
| C9 | N4 | C10 | 111.5° | 108.9° |
| C9 | N4 | C13 | 120.8° | 125.6° |
| N4 | C9 | H30 | 111.7° | 110.0° |
| C10 | N4 | C13 | 127.6° | 125.6° |
| N4 | C10 | H8 | 111.2° | 110.4° |
| N4 | C10 | H9 | 111.2° | 110.5° |
| C5 | C4 | C7 | 103.0° | 104.2° |
| C4 | C5 | C6 | 104.0° | 101.8° |
| C5 | C4 | H3 | 108.2° | 110.5° |
| C4 | C5 | H4 | 110.8° | 111.0° |
| C4 | C5 | H5 | 110.8° | 111.0° |
| C4 | C7 | O1 | 124.7° | 124.9° |
| C4 | C7 | N2 | 108.8° | 110.1° |
| C7 | C4 | H3 | 108.4° | 110.5° |
| C5 | C6 | N2 | 102.4° | 105.4° |
| C6 | C5 | H4 | 110.8° | 111.0° |
| C6 | C5 | H5 | 110.8° | 110.9° |
| C5 | C6 | H6 | 111.2° | 110.3° |
| C5 | C6 | H7 | 111.2° | 110.2° |
| N4 | C13 | O3 | 120.8° | 120.0° |
| N4 | C13 | C14 | 118.0° | 120.0° |
| O1 | C7 | N2 | 126.5° | 125.0° |
| C7 | N2 | C6 | 112.7° | 111.3° |
| C7 | N2 | H31 | 123.7° | 124.3° |
| O3 | C13 | C14 | 121.2° | 119.9° |
| C13 | C14 | C15 | 113.8° | 109.5° |
| C13 | C14 | N5 | 108.3° | 109.5° |
| C13 | C14 | H20 | 107.7° | 109.4° |
| N2 | C6 | H6 | 111.2° | 110.2° |
| N2 | C6 | H7 | 111.2° | 110.2° |
| C6 | N2 | H31 | 123.6° | 124.4° |
| C17 | C15 | C14 | 110.4° | 109.5° |
| C17 | C15 | C18 | 108.6° | 109.5° |
| C17 | C15 | C16 | 108.8° | 109.5° |
| C15 | C17 | H10 | 109.5° | 109.5° |
| C15 | C17 | H11 | 109.5° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C15 | C14 | N5 | 110.7° | 109.5° |
| C14 | C15 | C18 | 110.9° | 109.5° |
| C14 | C15 | C16 | 109.8° | 109.5° |
| C15 | C14 | H20 | 107.6° | 109.5° |
| C14 | N5 | C19 | 122.3° | 120.0° |
| N5 | C14 | H20 | 108.6° | 109.5° |
| C14 | N5 | H32 | 118.8° | 120.0° |
| C18 | C15 | C16 | 108.3° | 109.5° |
| C15 | C18 | H24 | 109.5° | 109.5° |
| C15 | C18 | H25 | 109.5° | 109.5° |
| C15 | C18 | H26 | 109.5° | 109.5° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 109.5° | 109.4° |
| C15 | C16 | H23 | 109.5° | 109.5° |
| N5 | C19 | O4 | 124.6° | 120.0° |
| N5 | C19 | C20 | 116.2° | 120.0° |
| C19 | N5 | H32 | 118.8° | 120.0° |
| O4 | C19 | C20 | 119.2° | 120.0° |
| C19 | C20 | F2 | 112.2° | 109.5° |
| C19 | C20 | F3 | 111.2° | 109.5° |
| C19 | C20 | F1 | 111.6° | 109.5° |
| F2 | C20 | F3 | 107.2° | 109.5° |
| F2 | C20 | F1 | 106.9° | 109.4° |
| F3 | C20 | F1 | 107.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 110.9° |
| H6 | C6 | H7 | 109.5° | 110.3° |
| H8 | C10 | H9 | 109.5° | 110.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C21 | H14 | 109.5° | 109.9° |
| H15 | C22 | H16 | 109.5° | 110.4° |
| H18 | C12 | H19 | 109.5° | 110.9° |
| H21 | C16 | H22 | 109.4° | 109.5° |
| H21 | C16 | H23 | 109.5° | 109.5° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.4° |
| H28 | C3 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | C1 | N1 | 134.1° | 41.3° |
| N3 | C2 | C1 | C3 | 103.8° | 161.3° |
| N3 | C2 | C1 | H17 | 14.2° | 78.7° |
| C2 | C1 | N1 | C3 | 121.2° | 120.0° |
| C2 | C1 | N1 | H17 | 119.4° | 120.0° |
| C2 | C1 | C3 | H17 | 118.1° | 120.0° |
| C2 | C1 | N1 | C8 | 132.3° | 87.6° |
| C2 | C1 | C3 | C4 | 165.8° | 175.1° |
| C2 | C1 | N1 | H1 | 47.7° | 92.8° |
| C2 | C1 | C3 | H28 | 73.5° | 55.1° |
| C2 | C1 | C3 | H29 | 45.0° | 65.0° |
| C21 | C22 | S1 | H15 | 119.7° | 118.9° |
| C21 | C22 | S1 | H16 | 119.7° | 118.8° |
| C22 | C21 | S2 | H13 | 120.3° | 119.3° |
| C22 | C21 | S2 | H14 | 120.3° | 119.6° |
| C22 | C21 | S2 | C11 | 18.8° | 28.8° |
| C21 | C22 | S1 | C11 | 52.4° | 43.4° |
| C22 | C21 | H13 | H14 | 119.2° | 121.3° |
| C21 | C22 | H15 | H16 | 120.9° | 122.1° |
| S1 | C22 | C21 | S2 | 48.6° | 45.7° |
| C22 | S1 | C11 | S2 | 37.6° | 23.4° |
| C22 | S1 | C11 | C12 | 86.1° | 98.6° |
| C22 | S1 | C11 | C10 | 160.1° | 145.8° |
| S1 | C22 | C21 | H13 | 168.8° | 165.0° |
| S1 | C22 | C21 | H14 | 71.7° | 73.8° |
| S1 | C22 | H15 | H16 | 120.9° | 122.2° |
| C21 | S2 | C11 | C12 | 108.3° | 121.7° |
| C21 | S2 | C11 | S1 | 16.4° | 0.2° |
| C21 | S2 | C11 | C10 | 140.5° | 122.3° |
| S2 | C21 | H13 | H14 | 119.2° | 121.2° |
| S2 | C21 | C22 | H15 | 168.3° | 164.7° |
| S2 | C21 | C22 | H16 | 71.1° | 73.2° |
| N1 | C1 | C3 | H17 | 120.0° | 120.0° |
| C1 | N1 | C8 | H1 | 180.0° | 179.6° |
| N1 | C1 | C3 | C4 | 72.3° | 64.9° |
| C1 | N1 | C8 | C9 | 172.0° | 179.7° |
| C1 | N1 | C8 | O2 | 6.9° | 0.4° |
| N1 | C1 | C3 | H28 | 48.4° | 175.1° |
| N1 | C1 | C3 | H29 | 167.0° | 55.0° |
| C3 | C1 | N1 | C8 | 106.5° | 152.4° |
| C1 | C3 | C4 | H28 | 120.8° | 120.0° |
| C1 | C3 | C4 | H29 | 120.7° | 120.0° |
| C1 | C3 | C4 | C5 | 61.5° | 64.5° |
| C1 | C3 | C4 | C7 | 179.8° | 179.2° |
| C3 | C1 | N1 | H1 | 73.5° | 27.2° |
| C1 | C3 | C4 | H3 | 61.6° | 58.1° |
| C1 | C3 | H28 | H29 | 117.7° | 120.0° |
| S2 | C11 | C12 | S1 | 121.8° | 118.7° |
| S2 | C11 | C12 | C10 | 117.2° | 120.9° |
| S2 | C11 | C12 | C9 | 156.9° | 154.3° |
| S2 | C11 | S1 | C10 | 122.5° | 122.3° |
| S2 | C11 | C10 | N4 | 157.5° | 155.5° |
| S2 | C11 | C10 | H8 | 38.6° | 36.8° |
| S2 | C11 | C10 | H9 | 83.6° | 85.6° |
| C11 | S2 | C21 | H13 | 139.1° | 148.1° |
| C11 | S2 | C21 | H14 | 101.5° | 90.8° |
| S2 | C11 | C12 | H18 | 83.8° | 87.4° |
| S2 | C11 | C12 | H19 | 37.7° | 36.0° |
| C11 | C12 | C9 | H18 | 119.3° | 118.3° |
| C11 | C12 | C9 | H19 | 119.3° | 118.3° |
| C12 | C11 | S1 | C10 | 113.8° | 115.6° |
| C11 | C12 | C9 | C8 | 142.1° | 140.0° |
| C11 | C12 | C9 | N4 | 24.2° | 20.6° |
| C12 | C11 | C10 | N4 | 39.6° | 34.8° |
| C12 | C11 | C10 | H8 | 79.3° | 84.0° |
| C12 | C11 | C10 | H9 | 158.5° | 153.7° |
| C11 | C12 | H18 | H19 | 122.1° | 123.3° |
| C11 | C12 | C9 | H30 | 95.1° | 99.1° |
| C12 | C9 | C8 | N1 | 105.3° | 79.9° |
| C9 | C12 | C11 | S1 | 81.3° | 87.0° |
| C9 | C12 | C11 | C10 | 39.8° | 33.5° |
| C12 | C9 | C8 | N4 | 112.8° | 117.9° |
| C12 | C9 | C8 | H30 | 122.7° | 121.0° |
| C12 | C9 | C8 | O2 | 73.6° | 100.0° |
| C12 | C9 | N4 | H30 | 118.6° | 119.6° |
| C12 | C9 | N4 | C10 | 1.4° | 0.8° |
| C12 | C9 | N4 | C13 | 178.7° | 179.1° |
| C9 | C12 | H18 | H19 | 122.1° | 123.4° |
| N1 | C8 | C9 | O2 | 178.9° | 179.9° |
| N1 | C8 | C9 | N4 | 141.9° | 162.1° |
| C8 | N1 | C1 | H17 | 12.9° | 32.4° |
| N1 | C8 | C9 | H30 | 17.4° | 41.1° |
| S1 | C11 | C10 | N4 | 81.4° | 85.6° |
| S1 | C11 | C10 | H8 | 159.8° | 155.7° |
| S1 | C11 | C10 | H9 | 37.5° | 33.3° |
| C11 | S1 | C22 | H15 | 172.1° | 162.3° |
| C11 | S1 | C22 | H16 | 67.3° | 75.4° |
| S1 | C11 | C12 | H18 | 38.0° | 31.3° |
| S1 | C11 | C12 | H19 | 159.5° | 154.8° |
| C11 | C10 | N4 | C9 | 26.3° | 22.2° |
| C11 | C10 | N4 | H8 | 118.9° | 118.7° |
| C11 | C10 | N4 | H9 | 118.9° | 118.9° |
| C11 | C10 | N4 | C13 | 156.6° | 157.7° |
| C11 | C10 | H8 | H9 | 123.2° | 122.4° |
| C10 | C11 | C12 | H18 | 159.0° | 151.8° |
| C10 | C11 | C12 | H19 | 79.5° | 84.8° |
| C3 | C4 | C5 | C7 | 122.4° | 118.7° |
| C3 | C4 | C5 | H3 | 123.0° | 122.7° |
| C3 | C4 | C7 | H3 | 118.5° | 122.7° |
| C3 | C4 | C5 | C6 | 148.8° | 143.5° |
| C3 | C4 | C7 | O1 | 39.8° | 45.1° |
| C3 | C4 | C7 | N2 | 140.4° | 134.9° |
| C3 | C4 | C5 | H4 | 29.7° | 25.3° |
| C3 | C4 | C5 | H5 | 92.1° | 98.4° |
| C4 | C3 | C1 | H17 | 47.7° | 55.1° |
| C4 | C3 | H28 | H29 | 117.7° | 120.0° |
| C8 | C9 | N4 | H30 | 124.0° | 121.0° |
| C8 | C9 | N4 | C10 | 116.0° | 118.6° |
| C8 | C9 | N4 | C13 | 61.3° | 61.5° |
| C9 | C8 | N1 | H1 | 8.0° | 0.1° |
| C8 | C9 | C12 | H18 | 98.6° | 101.7° |
| C8 | C9 | C12 | H19 | 22.8° | 21.7° |
| O2 | C8 | C9 | N4 | 39.2° | 18.0° |
| O2 | C8 | N1 | H1 | 173.1° | 180.0° |
| O2 | C8 | C9 | H30 | 163.7° | 139.0° |
| C9 | N4 | C10 | C13 | 177.1° | 179.9° |
| C9 | N4 | C13 | O3 | 4.6° | 4.9° |
| C9 | N4 | C13 | C14 | 175.7° | 175.0° |
| C9 | N4 | C10 | H8 | 92.6° | 96.6° |
| C9 | N4 | C10 | H9 | 145.2° | 141.1° |
| N4 | C9 | C12 | H18 | 143.5° | 138.9° |
| N4 | C9 | C12 | H19 | 95.1° | 97.7° |
| C10 | N4 | C13 | O3 | 178.6° | 175.0° |
| C10 | N4 | C13 | C14 | 1.1° | 5.1° |
| N4 | C10 | H8 | H9 | 123.2° | 122.4° |
| C10 | N4 | C9 | H30 | 120.0° | 120.4° |
| C5 | C4 | C7 | H3 | 114.5° | 118.6° |
| C4 | C5 | C6 | H4 | 119.1° | 118.2° |
| C4 | C5 | C6 | H5 | 119.1° | 118.1° |
| C5 | C4 | C7 | O1 | 166.8° | 163.8° |
| C5 | C4 | C7 | N2 | 13.4° | 16.3° |
| C4 | C5 | C6 | N2 | 29.6° | 25.4° |
| C4 | C5 | H4 | H5 | 122.5° | 123.8° |
| C4 | C5 | C6 | H6 | 148.4° | 144.4° |
| C4 | C5 | C6 | H7 | 89.3° | 93.5° |
| C5 | C4 | C3 | H28 | 177.8° | 55.5° |
| C5 | C4 | C3 | H29 | 59.2° | 175.5° |
| C7 | C4 | C5 | C6 | 26.4° | 24.8° |
| C4 | C7 | O1 | N2 | 179.7° | 179.9° |
| C4 | C7 | N2 | C6 | 6.0° | 0.4° |
| C7 | C4 | C5 | H4 | 92.7° | 93.3° |
| C7 | C4 | C5 | H5 | 145.6° | 142.9° |
| C7 | C4 | C3 | H28 | 59.5° | 59.3° |
| C7 | C4 | C3 | H29 | 59.1° | 60.8° |
| C4 | C7 | N2 | H31 | 174.0° | 179.6° |
| C5 | C6 | N2 | C7 | 22.8° | 17.0° |
| C5 | C6 | N2 | H6 | 118.9° | 119.0° |
| C5 | C6 | N2 | H7 | 118.8° | 119.0° |
| C6 | C5 | C4 | H3 | 88.2° | 93.9° |
| C6 | C5 | H4 | H5 | 122.5° | 123.8° |
| C5 | C6 | H6 | H7 | 123.3° | 122.0° |
| C5 | C6 | N2 | H31 | 157.2° | 163.0° |
| N4 | C13 | O3 | C14 | 179.7° | 180.0° |
| N4 | C13 | C14 | C15 | 105.7° | 92.6° |
| N4 | C13 | C14 | N5 | 130.7° | 147.3° |
| C13 | N4 | C10 | H8 | 84.5° | 83.5° |
| C13 | N4 | C10 | H9 | 37.7° | 38.8° |
| N4 | C13 | C14 | H20 | 13.4° | 27.3° |
| C13 | N4 | C9 | H30 | 62.7° | 59.5° |
| O1 | C7 | N2 | C6 | 173.7° | 179.5° |
| O1 | C7 | C4 | H3 | 78.7° | 77.5° |
| O1 | C7 | N2 | H31 | 6.2° | 0.5° |
| C7 | N2 | C6 | H31 | 180.0° | 180.0° |
| N2 | C7 | C4 | H3 | 101.1° | 102.4° |
| C7 | N2 | C6 | H6 | 141.7° | 136.0° |
| C7 | N2 | C6 | H7 | 96.0° | 102.0° |
| O3 | C13 | C14 | C15 | 74.6° | 87.3° |
| O3 | C13 | C14 | N5 | 49.0° | 32.7° |
| O3 | C13 | C14 | H20 | 166.3° | 152.7° |
| C13 | C14 | C15 | C17 | 60.4° | 59.7° |
| C13 | C14 | C15 | N5 | 122.3° | 120.0° |
| C13 | C14 | C15 | H20 | 119.2° | 119.9° |
| C13 | C14 | N5 | H20 | 116.7° | 120.0° |
| C13 | C14 | C15 | C18 | 60.0° | 60.3° |
| C13 | C14 | C15 | C16 | 179.7° | 179.7° |
| C13 | C14 | N5 | C19 | 117.8° | 155.0° |
| C13 | C14 | N5 | H32 | 62.2° | 25.0° |
| N2 | C6 | C5 | H4 | 89.5° | 92.8° |
| N2 | C6 | C5 | H5 | 148.7° | 143.5° |
| N2 | C6 | H6 | H7 | 123.3° | 122.0° |
| C17 | C15 | C14 | C18 | 120.4° | 120.0° |
| C17 | C15 | C14 | C16 | 119.9° | 120.0° |
| C17 | C15 | C14 | N5 | 177.3° | 60.3° |
| C17 | C15 | C18 | C16 | 118.0° | 120.0° |
| C15 | C17 | H10 | H11 | 120.0° | 120.0° |
| C15 | C17 | H10 | H12 | 120.0° | 120.0° |
| C15 | C17 | H11 | H12 | 120.0° | 120.0° |
| C17 | C15 | C14 | H20 | 58.8° | 179.6° |
| C17 | C15 | C16 | H21 | 180.0° | 180.0° |
| C17 | C15 | C16 | H22 | 60.0° | 60.0° |
| C17 | C15 | C16 | H23 | 60.0° | 60.0° |
| C17 | C15 | C18 | H24 | 180.0° | 55.6° |
| C17 | C15 | C18 | H25 | 60.0° | 64.4° |
| C17 | C15 | C18 | H26 | 60.0° | 175.6° |
| C15 | C14 | N5 | H20 | 117.9° | 120.0° |
| C14 | C15 | C18 | C16 | 120.5° | 120.0° |
| C15 | C14 | N5 | C19 | 116.8° | 85.0° |
| C14 | C15 | C17 | H10 | 180.0° | 180.0° |
| C14 | C15 | C17 | H11 | 60.0° | 60.0° |
| C14 | C15 | C17 | H12 | 60.0° | 60.0° |
| C14 | C15 | C16 | H21 | 59.2° | 60.0° |
| C14 | C15 | C16 | H22 | 179.1° | 60.0° |
| C14 | C15 | C16 | H23 | 60.9° | 180.0° |
| C14 | C15 | C18 | H24 | 58.5° | 175.6° |
| C14 | C15 | C18 | H25 | 61.5° | 55.6° |
| C14 | C15 | C18 | H26 | 178.5° | 64.4° |
| C15 | C14 | N5 | H32 | 63.2° | 95.0° |
| N5 | C14 | C15 | C18 | 62.3° | 179.7° |
| N5 | C14 | C15 | C16 | 57.4° | 59.7° |
| C14 | N5 | C19 | H32 | 180.0° | 180.0° |
| C14 | N5 | C19 | O4 | 0.7° | 0.1° |
| C14 | N5 | C19 | C20 | 179.8° | 180.0° |
| C18 | C15 | C17 | H10 | 58.2° | 60.0° |
| C18 | C15 | C17 | H11 | 61.8° | 180.0° |
| C18 | C15 | C17 | H12 | 178.2° | 60.1° |
| C18 | C15 | C14 | H20 | 179.2° | 59.6° |
| C18 | C15 | C16 | H21 | 62.1° | 60.0° |
| C18 | C15 | C16 | H22 | 57.9° | 180.0° |
| C18 | C15 | C16 | H23 | 177.9° | 60.0° |
| C15 | C18 | H24 | H25 | 120.0° | 120.0° |
| C15 | C18 | H24 | H26 | 120.0° | 120.0° |
| C15 | C18 | H25 | H26 | 120.0° | 120.0° |
| C16 | C15 | C17 | H10 | 59.5° | 60.0° |
| C16 | C15 | C17 | H11 | 179.5° | 60.0° |
| C16 | C15 | C17 | H12 | 60.5° | 180.0° |
| C16 | C15 | C14 | H20 | 61.1° | 60.3° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| C15 | C16 | H21 | H23 | 120.0° | 120.0° |
| C15 | C16 | H22 | H23 | 120.0° | 120.0° |
| C16 | C15 | C18 | H24 | 62.0° | 64.4° |
| C16 | C15 | C18 | H25 | 178.0° | 175.5° |
| C16 | C15 | C18 | H26 | 58.0° | 55.6° |
| N5 | C19 | O4 | C20 | 179.0° | 179.9° |
| N5 | C19 | C20 | F2 | 53.8° | 60.0° |
| N5 | C19 | C20 | F3 | 173.9° | 180.0° |
| N5 | C19 | C20 | F1 | 66.2° | 59.9° |
| C19 | N5 | C14 | H20 | 1.1° | 35.0° |
| O4 | C19 | C20 | F2 | 127.2° | 120.1° |
| O4 | C19 | C20 | F3 | 7.1° | 0.1° |
| O4 | C19 | C20 | F1 | 112.9° | 120.0° |
| O4 | C19 | N5 | H32 | 179.3° | 180.0° |
| C19 | C20 | F2 | F3 | 122.4° | 120.0° |
| C19 | C20 | F2 | F1 | 122.6° | 120.0° |
| C19 | C20 | F3 | F1 | 122.4° | 120.0° |
| C20 | C19 | N5 | H32 | 0.3° | 0.0° |
| F2 | C20 | F3 | F1 | 114.6° | 120.0° |
| H1 | N1 | C1 | H17 | 167.1° | 147.2° |
| H3 | C4 | C5 | H4 | 152.7° | 148.0° |
| H3 | C4 | C5 | H5 | 31.0° | 24.2° |
| H3 | C4 | C3 | H28 | 59.2° | 178.1° |
| H3 | C4 | C3 | H29 | 177.7° | 61.9° |
| H4 | C5 | C6 | H6 | 29.3° | 26.2° |
| H4 | C5 | C6 | H7 | 151.6° | 148.3° |
| H5 | C5 | C6 | H6 | 92.4° | 97.5° |
| H5 | C5 | C6 | H7 | 29.8° | 24.6° |
| H6 | C6 | N2 | H31 | 38.3° | 44.0° |
| H7 | C6 | N2 | H31 | 84.0° | 78.0° |
| H10 | C17 | H11 | H12 | 119.9° | 120.0° |
| H13 | C21 | C22 | H15 | 71.5° | 76.0° |
| H13 | C21 | C22 | H16 | 49.2° | 46.2° |
| H14 | C21 | C22 | H15 | 48.0° | 45.2° |
| H14 | C21 | C22 | H16 | 168.6° | 167.4° |
| H17 | C1 | C3 | H28 | 168.5° | 64.9° |
| H17 | C1 | C3 | H29 | 73.0° | 175.1° |
| H18 | C12 | C9 | H30 | 24.2° | 19.2° |
| H19 | C12 | C9 | H30 | 145.6° | 142.7° |
| H20 | C14 | N5 | H32 | 178.9° | 145.0° |
| H21 | C16 | H22 | H23 | 120.0° | 120.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
