Q2M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.36Å | |
| C | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| C | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C4 | doub | 1.30Å | 1.33Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.42Å | Aromatic |
| N4 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | C6 | sing | 1.55Å | 1.57Å | |
| C5 | O4 | sing | 1.44Å | 1.40Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C6 | O | sing | 1.43Å | 1.39Å | |
| C7 | O1 | sing | 1.43Å | 1.39Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| O4 | C8 | sing | 1.44Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | N5 | sing | 1.47Å | 1.53Å | |
| N7 | C21 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C9 | N5 | sing | 1.47Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| N5 | C10 | sing | 1.47Å | 1.51Å | |
| C21 | C22 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C22 | O2 | sing | 1.34Å | 1.35Å | |
| C22 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.54Å | 1.57Å | |
| C11 | C18 | sing | 1.54Å | 1.56Å | |
| C12 | N6 | sing | 1.48Å | 1.50Å | |
| C18 | N6 | sing | 1.48Å | 1.52Å | |
| N6 | C13 | sing | 1.47Å | 1.49Å | |
| C17 | S | sing | 1.76Å | 1.71Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.73Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| O2 | H29 | sing | 0.97Å | 0.95Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| N7 | H15 | sing | 1.01Å | 1.00Å | |
| N7 | H31 | sing | 1.01Å | 1.00Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 118.8° | 120.7° |
| N | C | C3 | 121.1° | 120.8° |
| C | N | H5 | 109.5° | 120.0° |
| C | N | H6 | 109.5° | 120.0° |
| N1 | C | C3 | 120.1° | 118.5° |
| C | N1 | C1 | 116.6° | 121.1° |
| C | C3 | N3 | 132.0° | 134.7° |
| C | C3 | C2 | 116.9° | 118.2° |
| N1 | C1 | N2 | 129.4° | 122.5° |
| N1 | C1 | H7 | 115.3° | 118.7° |
| N3 | C3 | C2 | 111.1° | 107.2° |
| C3 | N3 | C4 | 104.6° | 109.4° |
| C3 | C2 | N2 | 124.8° | 119.1° |
| C3 | C2 | N4 | 105.3° | 106.0° |
| N3 | C4 | N4 | 112.7° | 110.0° |
| N3 | C4 | H8 | 123.7° | 125.1° |
| C1 | N2 | C2 | 112.2° | 120.7° |
| N2 | C1 | H7 | 115.3° | 118.8° |
| N2 | C2 | N4 | 129.9° | 134.9° |
| C2 | N4 | C4 | 106.4° | 107.4° |
| C2 | N4 | C5 | 126.9° | 126.3° |
| C4 | N4 | C5 | 126.5° | 126.3° |
| N4 | C4 | H8 | 123.7° | 125.0° |
| N4 | C5 | C6 | 110.3° | 110.6° |
| N4 | C5 | O4 | 111.8° | 110.7° |
| N4 | C5 | H | 109.3° | 110.7° |
| C6 | C5 | O4 | 107.2° | 103.5° |
| C5 | C6 | C7 | 100.2° | 102.1° |
| C5 | C6 | O | 105.0° | 110.9° |
| C6 | C5 | H | 108.0° | 110.6° |
| C5 | C6 | H1 | 111.3° | 110.9° |
| C5 | O4 | C8 | 109.1° | 107.0° |
| O4 | C5 | H | 110.2° | 110.6° |
| C7 | C6 | O | 113.3° | 110.9° |
| C6 | C7 | O1 | 113.8° | 110.5° |
| C6 | C7 | C8 | 99.4° | 104.2° |
| C7 | C6 | H1 | 111.8° | 110.9° |
| C6 | C7 | H2 | 109.5° | 110.5° |
| O | C6 | H1 | 114.2° | 110.9° |
| C6 | O | H9 | 109.5° | 114.0° |
| O1 | C7 | C8 | 112.5° | 110.5° |
| O1 | C7 | H2 | 111.6° | 110.4° |
| C7 | O1 | H10 | 109.5° | 114.0° |
| C7 | C8 | O4 | 106.8° | 107.3° |
| C7 | C8 | C9 | 110.6° | 109.9° |
| C8 | C7 | H2 | 109.4° | 110.6° |
| C7 | C8 | H3 | 108.9° | 109.9° |
| O4 | C8 | C9 | 111.2° | 110.0° |
| O4 | C8 | H3 | 110.5° | 109.9° |
| C20 | C19 | N5 | 111.4° | 109.5° |
| C19 | C20 | C21 | 112.5° | 109.5° |
| C19 | C20 | H27 | 108.7° | 109.5° |
| C19 | C20 | H28 | 108.7° | 109.4° |
| C20 | C19 | H26 | 109.0° | 109.5° |
| C20 | C19 | H25 | 109.0° | 109.5° |
| C19 | N5 | C9 | 112.2° | 111.0° |
| C19 | N5 | C10 | 116.0° | 111.0° |
| N5 | C19 | H26 | 109.0° | 109.5° |
| N5 | C19 | H25 | 109.0° | 109.5° |
| N7 | C21 | C20 | 109.5° | 109.4° |
| N7 | C21 | C22 | 112.7° | 109.4° |
| N7 | C21 | H4 | 109.8° | 109.5° |
| C21 | N7 | H15 | 109.5° | 111.1° |
| C21 | N7 | H31 | 109.5° | 111.0° |
| C8 | C9 | N5 | 108.2° | 109.5° |
| C9 | C8 | H3 | 108.8° | 109.8° |
| C8 | C9 | H11 | 109.8° | 109.5° |
| C8 | C9 | H12 | 109.8° | 109.4° |
| C9 | N5 | C10 | 114.0° | 111.0° |
| N5 | C9 | H11 | 109.8° | 109.5° |
| N5 | C9 | H12 | 109.8° | 109.4° |
| C20 | C21 | C22 | 107.2° | 109.5° |
| C20 | C21 | H4 | 108.7° | 109.5° |
| C21 | C20 | H27 | 108.7° | 109.5° |
| C21 | C20 | H28 | 108.7° | 109.4° |
| N5 | C10 | C11 | 109.2° | 109.5° |
| N5 | C10 | H13 | 109.6° | 109.5° |
| N5 | C10 | H14 | 109.5° | 109.4° |
| C21 | C22 | O2 | 114.6° | 119.9° |
| C21 | C22 | O3 | 126.6° | 120.0° |
| C22 | C21 | H4 | 108.8° | 109.5° |
| C10 | C11 | C12 | 114.7° | 113.7° |
| C10 | C11 | C18 | 120.0° | 113.7° |
| C11 | C10 | H13 | 109.5° | 109.5° |
| C11 | C10 | H14 | 109.5° | 109.5° |
| C10 | C11 | H33 | 111.2° | 112.9° |
| O2 | C22 | O3 | 118.7° | 120.0° |
| C22 | O2 | H29 | 109.5° | 117.0° |
| C12 | C11 | C18 | 86.2° | 86.4° |
| C11 | C12 | N6 | 89.7° | 86.2° |
| C12 | C11 | H33 | 111.2° | 113.8° |
| C11 | C12 | H16 | 114.2° | 113.8° |
| C11 | C12 | H17 | 114.2° | 113.8° |
| C11 | C18 | N6 | 89.5° | 86.2° |
| C18 | C11 | H33 | 111.3° | 113.9° |
| C11 | C18 | H24 | 114.2° | 113.7° |
| C11 | C18 | H23 | 114.2° | 113.8° |
| C12 | N6 | C18 | 90.1° | 90.8° |
| C12 | N6 | C13 | 116.6° | 111.0° |
| N6 | C12 | H16 | 114.1° | 113.7° |
| N6 | C12 | H17 | 114.2° | 113.8° |
| C18 | N6 | C13 | 116.9° | 111.0° |
| N6 | C18 | H24 | 114.3° | 113.8° |
| N6 | C18 | H23 | 114.2° | 113.8° |
| N6 | C13 | C14 | 109.6° | 109.5° |
| N6 | C13 | H18 | 109.4° | 109.5° |
| N6 | C13 | H19 | 109.4° | 109.4° |
| S | C17 | C16 | 112.2° | 109.6° |
| C17 | S | C14 | 92.1° | 91.0° |
| S | C17 | H22 | 123.9° | 125.2° |
| C17 | C16 | C15 | 112.1° | 114.9° |
| C16 | C17 | H22 | 123.9° | 125.1° |
| C17 | C16 | H21 | 124.0° | 122.6° |
| S | C14 | C13 | 121.5° | 125.2° |
| S | C14 | C15 | 111.3° | 109.6° |
| C16 | C15 | C14 | 112.2° | 114.9° |
| C15 | C16 | H21 | 123.9° | 122.5° |
| C16 | C15 | H20 | 123.9° | 122.5° |
| C13 | C14 | C15 | 127.2° | 125.2° |
| C14 | C13 | H18 | 109.4° | 109.5° |
| C14 | C13 | H19 | 109.4° | 109.5° |
| C14 | C15 | H20 | 123.9° | 122.6° |
| H5 | N | H6 | 109.5° | 120.0° |
| H15 | N7 | H31 | 109.5° | 111.0° |
| H27 | C20 | H28 | 109.5° | 109.5° |
| H26 | C19 | H25 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H24 | C18 | H23 | 109.5° | 113.0° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 113.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | C3 | 179.5° | 180.0° |
| N | C | N1 | C1 | 178.5° | 180.0° |
| N | C | C3 | N3 | 2.9° | 0.5° |
| N | C | C3 | C2 | 177.6° | 179.8° |
| C | N | H5 | H6 | 120.0° | 180.0° |
| N1 | C | C3 | N3 | 177.6° | 179.5° |
| N1 | C | C3 | C2 | 1.9° | 0.3° |
| C | N1 | C1 | N2 | 0.6° | 0.0° |
| C | N1 | C1 | H7 | 179.4° | 179.7° |
| N1 | C | N | H5 | 0.0° | 0.1° |
| N1 | C | N | H6 | 120.0° | 180.0° |
| C3 | C | N1 | C1 | 1.0° | 0.0° |
| C | C3 | N3 | C2 | 179.5° | 179.3° |
| C | C3 | N3 | C4 | 179.8° | 179.5° |
| C | C3 | C2 | N2 | 1.4° | 0.5° |
| C | C3 | C2 | N4 | 179.0° | 179.9° |
| C3 | C | N | H5 | 179.5° | 180.0° |
| C3 | C | N | H6 | 60.5° | 0.0° |
| N1 | C1 | N2 | H7 | 180.0° | 179.7° |
| N1 | C1 | N2 | C2 | 1.1° | 0.3° |
| N3 | C3 | C2 | N2 | 178.2° | 180.0° |
| N3 | C3 | C2 | N4 | 1.4° | 0.4° |
| C3 | N3 | C4 | N4 | 0.2° | 0.2° |
| C3 | N3 | C4 | H8 | 179.8° | 179.7° |
| C2 | C3 | N3 | C4 | 0.7° | 0.2° |
| C3 | C2 | N2 | C1 | 0.0° | 0.5° |
| C3 | C2 | N2 | N4 | 179.5° | 179.4° |
| C3 | C2 | N4 | C4 | 1.5° | 0.5° |
| C3 | C2 | N4 | C5 | 173.0° | 179.5° |
| N3 | C4 | N4 | C2 | 1.1° | 0.5° |
| N3 | C4 | N4 | H8 | 180.0° | 179.5° |
| N3 | C4 | N4 | C5 | 173.4° | 179.6° |
| C1 | N2 | C2 | N4 | 179.5° | 180.0° |
| N2 | C2 | N4 | C4 | 178.1° | 180.0° |
| N2 | C2 | N4 | C5 | 7.4° | 0.0° |
| C2 | N2 | C1 | H7 | 178.9° | 180.0° |
| C2 | N4 | C4 | C5 | 174.5° | 180.0° |
| C2 | N4 | C5 | C6 | 73.0° | 85.7° |
| C2 | N4 | C5 | O4 | 167.8° | 160.2° |
| C2 | N4 | C4 | H8 | 178.9° | 180.0° |
| C2 | N4 | C5 | H | 45.6° | 37.2° |
| C4 | N4 | C5 | C6 | 100.4° | 94.3° |
| C4 | N4 | C5 | O4 | 18.8° | 19.8° |
| C4 | N4 | C5 | H | 141.0° | 142.8° |
| N4 | C5 | C6 | O4 | 122.0° | 118.5° |
| N4 | C5 | C6 | H | 119.3° | 123.0° |
| N4 | C5 | O4 | H | 121.7° | 123.0° |
| N4 | C5 | C6 | C7 | 91.7° | 155.5° |
| N4 | C5 | C6 | O | 150.7° | 86.3° |
| N4 | C5 | O4 | C8 | 114.0° | 158.6° |
| C5 | N4 | C4 | H8 | 6.6° | 0.1° |
| N4 | C5 | C6 | H1 | 26.6° | 37.4° |
| C6 | C5 | O4 | H | 117.2° | 118.5° |
| C5 | C6 | C7 | O | 111.3° | 118.2° |
| C5 | C6 | C7 | H1 | 118.0° | 118.2° |
| C5 | C6 | O | H1 | 122.2° | 123.7° |
| C5 | C6 | C7 | O1 | 158.8° | 97.8° |
| C5 | C6 | C7 | C8 | 39.1° | 20.9° |
| C6 | C5 | O4 | C8 | 7.1° | 40.0° |
| C5 | C6 | C7 | H2 | 75.5° | 139.7° |
| C5 | C6 | O | H9 | 180.0° | 180.0° |
| O4 | C5 | C6 | C7 | 30.3° | 37.0° |
| O4 | C5 | C6 | O | 87.4° | 155.2° |
| C5 | O4 | C8 | C7 | 19.5° | 26.5° |
| C5 | O4 | C8 | C9 | 140.3° | 146.1° |
| O4 | C5 | C6 | H1 | 148.6° | 81.2° |
| C5 | O4 | C8 | H3 | 98.8° | 92.9° |
| C7 | C6 | O | H1 | 129.5° | 123.6° |
| C6 | C7 | O1 | C8 | 112.0° | 114.8° |
| C6 | C7 | O1 | H2 | 124.5° | 122.6° |
| C6 | C7 | C8 | H2 | 114.7° | 118.8° |
| C6 | C7 | C8 | O4 | 37.7° | 2.0° |
| C6 | C7 | C8 | C9 | 158.9° | 121.6° |
| C7 | C6 | C5 | H | 149.0° | 81.5° |
| C6 | C7 | C8 | H3 | 81.7° | 117.4° |
| C6 | C7 | O1 | H10 | 180.0° | 61.4° |
| C7 | C6 | O | H9 | 71.7° | 67.3° |
| O | C6 | C7 | O1 | 47.5° | 20.4° |
| O | C6 | C7 | C8 | 72.3° | 139.1° |
| O | C6 | C5 | H | 31.3° | 36.7° |
| O | C6 | C7 | H2 | 173.1° | 102.1° |
| O1 | C7 | C8 | H2 | 124.6° | 122.6° |
| O1 | C7 | C8 | O4 | 158.4° | 120.7° |
| O1 | C7 | C8 | C9 | 80.5° | 119.7° |
| O1 | C7 | C6 | H1 | 83.2° | 144.0° |
| O1 | C7 | C8 | H3 | 39.0° | 1.3° |
| C7 | C8 | O4 | C9 | 120.7° | 119.5° |
| C7 | C8 | O4 | H3 | 118.3° | 119.4° |
| C7 | C8 | C9 | H3 | 119.6° | 121.0° |
| C7 | C8 | C9 | N5 | 177.0° | 176.5° |
| C8 | C7 | C6 | H1 | 157.0° | 97.3° |
| C8 | C7 | O1 | H10 | 68.0° | 176.2° |
| C7 | C8 | C9 | H11 | 63.3° | 56.4° |
| C7 | C8 | C9 | H12 | 57.1° | 63.6° |
| O4 | C8 | C9 | H3 | 122.0° | 121.1° |
| O4 | C8 | C9 | N5 | 58.5° | 65.6° |
| C8 | O4 | C5 | H | 124.3° | 78.4° |
| O4 | C8 | C7 | H2 | 77.0° | 116.7° |
| O4 | C8 | C9 | H11 | 178.3° | 174.4° |
| O4 | C8 | C9 | H12 | 61.3° | 54.4° |
| C20 | C19 | N5 | H26 | 120.3° | 120.0° |
| C20 | C19 | N5 | H25 | 120.3° | 120.0° |
| C19 | C20 | C21 | N7 | 96.0° | 64.2° |
| C20 | C19 | N5 | C9 | 156.9° | 71.9° |
| C19 | C20 | C21 | H27 | 120.4° | 120.0° |
| C19 | C20 | C21 | H28 | 120.4° | 120.0° |
| C20 | C19 | N5 | C10 | 69.6° | 164.2° |
| C19 | C20 | C21 | C22 | 141.4° | 175.8° |
| C19 | C20 | C21 | H4 | 24.0° | 55.8° |
| C19 | C20 | H27 | H28 | 118.6° | 120.0° |
| C20 | C19 | H26 | H25 | 119.1° | 120.0° |
| C19 | N5 | C9 | C8 | 116.4° | 164.2° |
| C19 | N5 | C9 | C10 | 134.5° | 124.0° |
| N5 | C19 | C20 | C21 | 52.8° | 175.3° |
| C19 | N5 | C10 | C11 | 156.7° | 66.0° |
| N5 | C19 | C20 | H27 | 67.7° | 64.7° |
| N5 | C19 | C20 | H28 | 173.3° | 55.3° |
| N5 | C19 | H26 | H25 | 119.1° | 120.0° |
| C19 | N5 | C10 | H13 | 83.4° | 173.9° |
| C19 | N5 | C10 | H14 | 36.7° | 53.9° |
| C19 | N5 | C9 | H11 | 123.8° | 75.8° |
| C19 | N5 | C9 | H12 | 3.4° | 44.2° |
| N7 | C21 | C20 | C22 | 122.6° | 119.9° |
| N7 | C21 | C20 | H4 | 119.9° | 120.0° |
| N7 | C21 | C22 | H4 | 122.1° | 120.1° |
| N7 | C21 | C22 | O2 | 12.0° | 162.7° |
| N7 | C21 | C22 | O3 | 169.4° | 17.3° |
| C21 | N7 | H15 | H31 | 120.0° | 124.0° |
| N7 | C21 | C20 | H27 | 143.6° | 55.8° |
| N7 | C21 | C20 | H28 | 24.5° | 175.8° |
| C8 | C9 | N5 | H11 | 119.8° | 120.0° |
| C8 | C9 | N5 | H12 | 119.8° | 120.0° |
| C8 | C9 | N5 | C10 | 109.1° | 71.9° |
| C9 | C8 | C7 | H2 | 44.2° | 2.9° |
| C8 | C9 | H11 | H12 | 120.6° | 120.0° |
| C9 | N5 | C10 | C11 | 70.6° | 170.0° |
| N5 | C9 | C8 | H3 | 63.5° | 55.4° |
| C9 | N5 | C19 | H26 | 36.6° | 48.2° |
| C9 | N5 | C19 | H25 | 82.8° | 168.1° |
| C9 | N5 | C10 | H13 | 49.3° | 50.0° |
| C9 | N5 | C10 | H14 | 169.4° | 70.0° |
| N5 | C9 | H11 | H12 | 120.6° | 120.0° |
| C20 | C21 | C22 | H4 | 117.4° | 120.0° |
| C20 | C21 | C22 | O2 | 132.5° | 77.4° |
| C20 | C21 | C22 | O3 | 48.8° | 102.7° |
| C20 | C21 | N7 | H15 | 180.0° | 60.0° |
| C20 | C21 | N7 | H31 | 60.0° | 64.0° |
| C21 | C20 | H27 | H28 | 118.6° | 120.0° |
| C21 | C20 | C19 | H26 | 67.5° | 55.2° |
| C21 | C20 | C19 | H25 | 173.1° | 64.7° |
| N5 | C10 | C11 | H13 | 120.0° | 120.1° |
| N5 | C10 | C11 | H14 | 119.9° | 119.9° |
| N5 | C10 | C11 | C12 | 56.9° | 175.0° |
| N5 | C10 | C11 | C18 | 157.3° | 88.3° |
| C10 | N5 | C19 | H26 | 170.1° | 75.8° |
| C10 | N5 | C19 | H25 | 50.7° | 44.2° |
| N5 | C10 | H13 | H14 | 120.1° | 120.0° |
| N5 | C10 | C11 | H33 | 70.3° | 43.4° |
| C10 | N5 | C9 | H11 | 10.7° | 48.2° |
| C10 | N5 | C9 | H12 | 131.1° | 168.2° |
| C21 | C22 | O2 | O3 | 178.8° | 179.9° |
| C21 | C22 | O2 | H29 | 178.8° | 180.0° |
| C22 | C21 | N7 | H15 | 60.7° | 60.0° |
| C22 | C21 | N7 | H31 | 59.3° | 176.1° |
| C22 | C21 | C20 | H27 | 21.0° | 64.1° |
| C22 | C21 | C20 | H28 | 98.1° | 55.9° |
| C10 | C11 | C12 | C18 | 121.4° | 114.3° |
| C10 | C11 | C12 | H33 | 127.2° | 131.2° |
| C10 | C11 | C18 | H33 | 132.4° | 131.2° |
| C10 | C11 | C12 | N6 | 137.3° | 138.1° |
| C10 | C11 | C18 | N6 | 132.1° | 138.1° |
| C11 | C10 | H13 | H14 | 120.1° | 120.0° |
| C10 | C11 | C18 | H24 | 111.4° | 107.6° |
| C10 | C11 | C18 | H23 | 15.6° | 23.7° |
| C10 | C11 | C12 | H16 | 20.8° | 23.8° |
| C10 | C11 | C12 | H17 | 106.2° | 107.6° |
| O2 | C22 | C21 | H4 | 110.1° | 42.6° |
| O3 | C22 | O2 | H29 | 0.0° | 0.1° |
| O3 | C22 | C21 | H4 | 68.6° | 137.3° |
| C12 | C11 | C18 | H33 | 111.2° | 114.4° |
| C11 | C12 | N6 | H16 | 116.5° | 114.3° |
| C11 | C12 | N6 | H17 | 116.5° | 114.3° |
| C12 | C11 | C18 | N6 | 15.7° | 23.7° |
| C11 | C12 | N6 | C13 | 136.7° | 137.6° |
| C12 | C11 | C10 | H13 | 176.8° | 65.0° |
| C12 | C11 | C10 | H14 | 63.1° | 55.0° |
| C12 | C11 | C18 | H24 | 132.2° | 138.0° |
| C12 | C11 | C18 | H23 | 100.7° | 90.6° |
| C11 | C12 | H16 | H17 | 129.4° | 131.7° |
| C11 | C18 | N6 | H24 | 116.4° | 114.3° |
| C11 | C18 | N6 | H23 | 116.5° | 114.3° |
| C11 | C18 | N6 | C13 | 136.6° | 137.6° |
| C18 | C11 | C10 | H13 | 82.8° | 31.8° |
| C18 | C11 | C10 | H14 | 37.3° | 151.8° |
| C11 | C18 | H24 | H23 | 129.5° | 131.7° |
| C18 | C11 | C12 | H16 | 100.6° | 90.6° |
| C18 | C11 | C12 | H17 | 132.4° | 138.0° |
| C12 | N6 | C18 | C13 | 120.2° | 112.9° |
| C12 | N6 | C13 | C14 | 65.5° | 90.6° |
| N6 | C12 | C11 | H33 | 95.5° | 90.8° |
| C12 | N6 | C18 | H24 | 132.8° | 139.0° |
| C12 | N6 | C18 | H23 | 100.1° | 89.6° |
| C12 | N6 | C13 | H18 | 174.5° | 149.4° |
| C12 | N6 | C13 | H19 | 54.5° | 29.4° |
| N6 | C12 | H16 | H17 | 129.4° | 131.7° |
| C18 | N6 | C13 | C14 | 170.3° | 170.0° |
| N6 | C18 | C11 | H33 | 95.5° | 90.7° |
| N6 | C18 | H24 | H23 | 129.5° | 131.8° |
| C18 | N6 | C13 | H18 | 69.6° | 50.0° |
| C18 | N6 | C13 | H19 | 50.3° | 70.0° |
| C18 | N6 | C12 | H16 | 100.2° | 89.6° |
| C18 | N6 | C12 | H17 | 132.8° | 139.0° |
| N6 | C13 | C14 | S | 40.1° | 89.7° |
| N6 | C13 | C14 | H18 | 120.0° | 120.0° |
| N6 | C13 | C14 | H19 | 120.0° | 120.0° |
| N6 | C13 | C14 | C15 | 138.2° | 90.0° |
| C13 | N6 | C18 | H24 | 107.0° | 108.1° |
| C13 | N6 | C18 | H23 | 20.1° | 23.3° |
| N6 | C13 | H18 | H19 | 119.9° | 119.9° |
| C13 | N6 | C12 | H16 | 20.2° | 23.3° |
| C13 | N6 | C12 | H17 | 106.8° | 108.1° |
| S | C17 | C16 | H22 | 180.0° | 180.0° |
| S | C17 | C16 | C15 | 0.1° | 0.2° |
| C17 | S | C14 | C13 | 178.2° | 180.0° |
| C17 | S | C14 | C15 | 0.3° | 0.2° |
| S | C17 | C16 | H21 | 179.9° | 180.0° |
| C16 | C17 | S | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H21 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.3° | 0.4° |
| C17 | C16 | C15 | H20 | 179.7° | 179.7° |
| S | C14 | C15 | C16 | 0.4° | 0.4° |
| S | C14 | C13 | C15 | 178.3° | 179.7° |
| S | C14 | C13 | H18 | 79.9° | 150.3° |
| S | C14 | C13 | H19 | 160.1° | 30.3° |
| C14 | S | C17 | H22 | 179.9° | 180.0° |
| S | C14 | C15 | H20 | 179.6° | 179.7° |
| C16 | C15 | C14 | C13 | 178.0° | 179.9° |
| C16 | C15 | C14 | H20 | 180.0° | 179.9° |
| C15 | C16 | C17 | H22 | 179.9° | 179.8° |
| C14 | C13 | H18 | H19 | 119.9° | 120.0° |
| C13 | C14 | C15 | H20 | 2.0° | 0.0° |
| C15 | C14 | C13 | H18 | 101.8° | 30.0° |
| C15 | C14 | C13 | H19 | 18.2° | 150.0° |
| C14 | C15 | C16 | H21 | 179.7° | 179.8° |
| H | C5 | C6 | H1 | 92.7° | 160.4° |
| H1 | C6 | C7 | H2 | 42.4° | 21.5° |
| H1 | C6 | O | H9 | 57.8° | 56.3° |
| H2 | C7 | C8 | H3 | 163.7° | 123.8° |
| H2 | C7 | O1 | H10 | 55.5° | 61.1° |
| H3 | C8 | C9 | H11 | 56.3° | 64.6° |
| H3 | C8 | C9 | H12 | 176.7° | 175.4° |
| H4 | C21 | N7 | H15 | 60.8° | 180.0° |
| H4 | C21 | N7 | H31 | 179.2° | 56.0° |
| H4 | C21 | C20 | H27 | 96.5° | 175.8° |
| H4 | C21 | C20 | H28 | 144.4° | 64.2° |
| H27 | C20 | C19 | H26 | 172.1° | 175.3° |
| H27 | C20 | C19 | H25 | 52.6° | 55.3° |
| H28 | C20 | C19 | H26 | 53.0° | 64.7° |
| H28 | C20 | C19 | H25 | 66.5° | 175.3° |
| H13 | C10 | C11 | H33 | 49.6° | 163.4° |
| H14 | C10 | C11 | H33 | 169.7° | 76.5° |
| H33 | C11 | C18 | H24 | 21.0° | 23.6° |
| H33 | C11 | C18 | H23 | 148.0° | 154.9° |
| H33 | C11 | C12 | H16 | 148.0° | 154.9° |
| H33 | C11 | C12 | H17 | 21.0° | 23.5° |
| H22 | C17 | C16 | H21 | 0.1° | 0.0° |
| H21 | C16 | C15 | H20 | 0.3° | 0.1° |
