Q56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C10 | sing | 1.34Å | 1.33Å | |
| N9 | C8 | sing | 1.47Å | 1.53Å | |
| O11 | C10 | doub | 1.21Å | 1.20Å | |
| C10 | C6 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.55Å | 1.57Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| O13 | C12 | sing | 1.43Å | 1.21Å | |
| C29 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.41Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C4 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | doub | 1.41Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.47Å | 1.45Å | |
| C30 | C25 | sing | 1.42Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C32 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C23 | C24 | sing | 1.36Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| O33 | C20 | doub | 1.22Å | 1.21Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C14 | sing | 1.51Å | 1.54Å | |
| C22 | O21 | sing | 1.45Å | 1.41Å | |
| C20 | O21 | sing | 1.35Å | 1.32Å | |
| C20 | N19 | sing | 1.35Å | 1.34Å | |
| C14 | N19 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C32 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å | |
| N19 | H29 | sing | 0.97Å | 1.00Å | |
| N3 | H30 | sing | 0.97Å | 1.00Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å | |
| C12 | S1 | sing | 1.81Å | 21.58Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O4 | doub | 1.42Å | 0.00Å | |
| S1 | O3 | sing | 1.52Å | 0.00Å | |
| O13 | H32 | sing | 0.97Å | 0.95Å | |
| O3 | H33 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N9 | C8 | 110.9° | 111.3° |
| N9 | C10 | O11 | 125.1° | 125.0° |
| N9 | C10 | C6 | 110.4° | 110.1° |
| C10 | N9 | H31 | 124.6° | 124.3° |
| N9 | C8 | C7 | 103.4° | 105.4° |
| N9 | C8 | H27 | 111.0° | 110.3° |
| N9 | C8 | H28 | 111.0° | 110.3° |
| C8 | N9 | H31 | 124.5° | 124.3° |
| O11 | C10 | C6 | 124.6° | 124.9° |
| C10 | C6 | C5 | 109.4° | 110.5° |
| C10 | C6 | C7 | 107.6° | 104.2° |
| C10 | C6 | H24 | 110.3° | 110.5° |
| C8 | C7 | C6 | 102.7° | 101.8° |
| C8 | C7 | H25 | 111.2° | 110.9° |
| C8 | C7 | H26 | 111.1° | 111.0° |
| C7 | C8 | H27 | 111.0° | 110.2° |
| C7 | C8 | H28 | 110.9° | 110.2° |
| C6 | C5 | C4 | 111.4° | 109.5° |
| C5 | C6 | C7 | 110.3° | 110.5° |
| C6 | C5 | H22 | 109.0° | 109.4° |
| C6 | C5 | H23 | 109.0° | 109.5° |
| C5 | C6 | H24 | 109.2° | 110.4° |
| C5 | C4 | C12 | 110.4° | 109.5° |
| C5 | C4 | N3 | 108.1° | 109.5° |
| C5 | C4 | H21 | 109.2° | 109.5° |
| C4 | C5 | H22 | 109.0° | 109.5° |
| C4 | C5 | H23 | 109.0° | 109.5° |
| C7 | C6 | H24 | 110.1° | 110.6° |
| C6 | C7 | H25 | 111.1° | 111.0° |
| C6 | C7 | H26 | 111.2° | 111.0° |
| O13 | C12 | C4 | 119.7° | 109.5° |
| O13 | C12 | H2 | 121.6° | 109.5° |
| O13 | C12 | S1 | 65.5° | 109.4° |
| C12 | O13 | H32 | 109.5° | 114.0° |
| C28 | C29 | C30 | 120.0° | 119.7° |
| C29 | C28 | C27 | 119.7° | 121.0° |
| C28 | C29 | H16 | 120.0° | 120.2° |
| C29 | C28 | H18 | 120.2° | 119.5° |
| C29 | C30 | C31 | 119.9° | 121.3° |
| C29 | C30 | C25 | 120.2° | 119.3° |
| C30 | C29 | H16 | 120.0° | 120.1° |
| C28 | C27 | C26 | 120.2° | 121.0° |
| C28 | C27 | H15 | 119.9° | 119.5° |
| C27 | C28 | H18 | 120.1° | 119.5° |
| C12 | C4 | N3 | 109.6° | 109.4° |
| C4 | C12 | H2 | 114.4° | 109.5° |
| C12 | C4 | H21 | 109.2° | 109.5° |
| C4 | C12 | S1 | 93.5° | 109.5° |
| C30 | C31 | C32 | 120.1° | 119.7° |
| C31 | C30 | C25 | 119.9° | 119.3° |
| C30 | C31 | H19 | 119.9° | 120.1° |
| C31 | C32 | C23 | 120.2° | 121.0° |
| C32 | C31 | H19 | 119.9° | 120.2° |
| C31 | C32 | H20 | 119.9° | 119.4° |
| C4 | N3 | C2 | 121.2° | 120.0° |
| N3 | C4 | H21 | 110.4° | 109.4° |
| C4 | N3 | H30 | 119.4° | 120.0° |
| C30 | C25 | C26 | 119.8° | 119.3° |
| C30 | C25 | C24 | 119.9° | 119.4° |
| C27 | C26 | C25 | 120.1° | 119.7° |
| C27 | C26 | H14 | 119.9° | 120.2° |
| C26 | C27 | H15 | 119.9° | 119.5° |
| C32 | C23 | C24 | 119.5° | 121.0° |
| C32 | C23 | C22 | 119.0° | 119.5° |
| C23 | C32 | H20 | 119.9° | 119.6° |
| C26 | C25 | C24 | 120.3° | 121.3° |
| C25 | C26 | H14 | 120.0° | 120.1° |
| C25 | C24 | C23 | 120.3° | 119.6° |
| C25 | C24 | H17 | 119.9° | 120.2° |
| N3 | C2 | O1 | 119.8° | 120.0° |
| N3 | C2 | C14 | 119.0° | 120.0° |
| C2 | N3 | H30 | 119.4° | 120.0° |
| C24 | C23 | C22 | 121.5° | 119.5° |
| C23 | C24 | H17 | 119.9° | 120.2° |
| C23 | C22 | O21 | 112.6° | 109.5° |
| C23 | C22 | H12 | 108.7° | 109.5° |
| C23 | C22 | H13 | 108.7° | 109.4° |
| O33 | C20 | O21 | 122.1° | 120.0° |
| O33 | C20 | N19 | 122.5° | 120.0° |
| O1 | C2 | C14 | 121.2° | 120.0° |
| C2 | C14 | N19 | 110.0° | 109.4° |
| C2 | C14 | C15 | 108.7° | 109.5° |
| C2 | C14 | H3 | 109.6° | 109.4° |
| C22 | O21 | C20 | 116.7° | 117.0° |
| O21 | C22 | H12 | 108.7° | 109.5° |
| O21 | C22 | H13 | 108.7° | 109.5° |
| O21 | C20 | N19 | 115.5° | 120.0° |
| C20 | N19 | C14 | 123.9° | 120.0° |
| C20 | N19 | H29 | 118.0° | 120.0° |
| N19 | C14 | C15 | 107.8° | 109.5° |
| N19 | C14 | H3 | 110.9° | 109.5° |
| C14 | N19 | H29 | 118.0° | 120.0° |
| C14 | C15 | C16 | 113.9° | 109.5° |
| C15 | C14 | H3 | 109.8° | 109.5° |
| C14 | C15 | H4 | 108.3° | 109.5° |
| C14 | C15 | H5 | 108.4° | 109.5° |
| C15 | C16 | C17 | 115.4° | 109.5° |
| C15 | C16 | C18 | 109.5° | 109.5° |
| C15 | C16 | H1 | 107.2° | 109.5° |
| C16 | C15 | H4 | 108.3° | 109.4° |
| C16 | C15 | H5 | 108.4° | 109.4° |
| C17 | C16 | C18 | 109.7° | 109.4° |
| C17 | C16 | H1 | 107.3° | 109.4° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.4° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C18 | C16 | H1 | 107.3° | 109.5° |
| C16 | C18 | H9 | 109.5° | 109.4° |
| C16 | C18 | H10 | 109.5° | 109.4° |
| C16 | C18 | H11 | 109.4° | 109.5° |
| H2 | C12 | S1 | 91.7° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H6 | C17 | H8 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.5° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H22 | C5 | H23 | 109.5° | 109.5° |
| H25 | C7 | H26 | 109.4° | 110.9° |
| H27 | C8 | H28 | 109.5° | 110.2° |
| C12 | S1 | O2 | 90.0° | 110.5° |
| C12 | S1 | O4 | 90.0° | 110.6° |
| C12 | S1 | O3 | 90.0° | 104.4° |
| O2 | S1 | O4 | 90.0° | 121.1° |
| O2 | S1 | O3 | 90.0° | 104.2° |
| O4 | S1 | O3 | 90.0° | 104.3° |
| S1 | O3 | H33 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N9 | C8 | H31 | 180.0° | 179.9° |
| N9 | C10 | O11 | C6 | 179.9° | 179.6° |
| C10 | N9 | C8 | C7 | 13.9° | 17.0° |
| N9 | C10 | C6 | C5 | 133.9° | 135.0° |
| N9 | C10 | C6 | C7 | 14.1° | 16.3° |
| N9 | C10 | C6 | H24 | 106.0° | 102.6° |
| C10 | N9 | C8 | H27 | 105.2° | 136.0° |
| C10 | N9 | C8 | H28 | 132.9° | 102.0° |
| C8 | N9 | C10 | O11 | 179.7° | 179.3° |
| C8 | N9 | C10 | C6 | 0.4° | 0.4° |
| N9 | C8 | C7 | H27 | 119.0° | 119.0° |
| N9 | C8 | C7 | H28 | 119.0° | 119.0° |
| N9 | C8 | C7 | C6 | 20.9° | 25.4° |
| N9 | C8 | C7 | H25 | 139.8° | 92.7° |
| N9 | C8 | C7 | H26 | 98.1° | 143.6° |
| N9 | C8 | H27 | H28 | 122.8° | 122.0° |
| O11 | C10 | C6 | C5 | 46.0° | 45.4° |
| O11 | C10 | C6 | C7 | 165.8° | 164.0° |
| O11 | C10 | C6 | H24 | 74.1° | 77.1° |
| O11 | C10 | N9 | H31 | 0.3° | 0.7° |
| C10 | C6 | C7 | C8 | 21.5° | 24.8° |
| C10 | C6 | C5 | C7 | 118.2° | 114.8° |
| C10 | C6 | C5 | H24 | 120.8° | 122.5° |
| C10 | C6 | C5 | C4 | 176.7° | 174.9° |
| C10 | C6 | C7 | H24 | 120.3° | 118.8° |
| C10 | C6 | C5 | H22 | 56.4° | 55.0° |
| C10 | C6 | C5 | H23 | 63.1° | 65.1° |
| C10 | C6 | C7 | H25 | 140.4° | 93.3° |
| C10 | C6 | C7 | H26 | 97.4° | 143.0° |
| C6 | C10 | N9 | H31 | 179.6° | 179.6° |
| C8 | C7 | C6 | C5 | 140.7° | 143.5° |
| C8 | C7 | C6 | H25 | 118.9° | 118.1° |
| C8 | C7 | C6 | H26 | 118.9° | 118.1° |
| C8 | C7 | C6 | H24 | 98.8° | 93.9° |
| C8 | C7 | H25 | H26 | 123.1° | 123.8° |
| C7 | C8 | H27 | H28 | 122.8° | 121.9° |
| C7 | C8 | N9 | H31 | 166.1° | 163.0° |
| C6 | C5 | C4 | H22 | 120.3° | 120.0° |
| C6 | C5 | C4 | H23 | 120.3° | 120.0° |
| C5 | C6 | C7 | H24 | 120.5° | 122.6° |
| C6 | C5 | C4 | C12 | 172.0° | 177.5° |
| C6 | C5 | C4 | N3 | 68.2° | 62.5° |
| C6 | C5 | C4 | H21 | 51.9° | 57.5° |
| C6 | C5 | H22 | H23 | 119.1° | 120.0° |
| C5 | C6 | C7 | H25 | 100.3° | 25.4° |
| C5 | C6 | C7 | H26 | 21.8° | 98.4° |
| C4 | C5 | C6 | C7 | 58.5° | 70.3° |
| C5 | C4 | C12 | O13 | 67.9° | 176.3° |
| C5 | C4 | C12 | N3 | 118.9° | 120.0° |
| C5 | C4 | C12 | H21 | 120.1° | 120.0° |
| C5 | C4 | N3 | H21 | 119.3° | 120.0° |
| C5 | C4 | N3 | C2 | 124.2° | 147.5° |
| C5 | C4 | C12 | H2 | 89.2° | 56.3° |
| C4 | C5 | H22 | H23 | 119.1° | 120.0° |
| C4 | C5 | C6 | H24 | 62.5° | 52.4° |
| C5 | C4 | N3 | H30 | 55.8° | 32.5° |
| C5 | C4 | C12 | S1 | 4.3° | 63.7° |
| C7 | C6 | C5 | H22 | 61.8° | 169.7° |
| C7 | C6 | C5 | H23 | 178.8° | 49.7° |
| C6 | C7 | H25 | H26 | 123.2° | 123.8° |
| C6 | C7 | C8 | H27 | 98.1° | 144.4° |
| C6 | C7 | C8 | H28 | 139.9° | 93.6° |
| O13 | C12 | C4 | H2 | 157.0° | 120.0° |
| O13 | C12 | C4 | S1 | 63.6° | 120.0° |
| O13 | C12 | C4 | N3 | 173.2° | 56.3° |
| O13 | C12 | H2 | S1 | 62.0° | 119.9° |
| O13 | C12 | C4 | H21 | 52.2° | 63.6° |
| O13 | C12 | S1 | O2 | 90.0° | 61.5° |
| O13 | C12 | S1 | O4 | 90.0° | 75.3° |
| O13 | C12 | S1 | O3 | 90.0° | 173.0° |
| C28 | C29 | C30 | H16 | 180.0° | 180.0° |
| C29 | C28 | C27 | H18 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 179.7° | 179.5° |
| C28 | C29 | C30 | C25 | 0.1° | 0.1° |
| C29 | C28 | C27 | C26 | 0.3° | 0.1° |
| C29 | C28 | C27 | H15 | 179.7° | 180.0° |
| C30 | C29 | C28 | C27 | 0.3° | 0.0° |
| C29 | C30 | C31 | C25 | 179.6° | 179.6° |
| C29 | C30 | C31 | C32 | 179.8° | 179.7° |
| C29 | C30 | C25 | C26 | 0.4° | 0.1° |
| C29 | C30 | C25 | C24 | 179.8° | 180.0° |
| C30 | C29 | C28 | H18 | 179.7° | 179.9° |
| C29 | C30 | C31 | H19 | 0.2° | 0.0° |
| C28 | C27 | C26 | H15 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.1° | 0.1° |
| C28 | C27 | C26 | H14 | 179.9° | 179.9° |
| C27 | C28 | C29 | H16 | 179.7° | 180.0° |
| C12 | C4 | N3 | H21 | 120.3° | 119.9° |
| C12 | C4 | N3 | C2 | 115.5° | 92.5° |
| C4 | C12 | H2 | S1 | 94.6° | 120.0° |
| C12 | C4 | C5 | H22 | 51.7° | 62.5° |
| C12 | C4 | C5 | H23 | 67.7° | 57.6° |
| C12 | C4 | N3 | H30 | 64.6° | 87.6° |
| C4 | C12 | S1 | O2 | 90.0° | 178.5° |
| C4 | C12 | S1 | O4 | 90.0° | 44.7° |
| C4 | C12 | S1 | O3 | 90.0° | 66.9° |
| C4 | C12 | O13 | H32 | 180.0° | 60.0° |
| C30 | C31 | C32 | H19 | 180.0° | 179.8° |
| C30 | C31 | C32 | C23 | 0.4° | 0.5° |
| C31 | C30 | C25 | C26 | 180.0° | 179.5° |
| C31 | C30 | C25 | C24 | 0.6° | 0.4° |
| C31 | C30 | C29 | H16 | 0.3° | 0.5° |
| C30 | C31 | C32 | H20 | 179.5° | 179.6° |
| C32 | C31 | C30 | C25 | 0.2° | 0.7° |
| C31 | C32 | C23 | H20 | 180.0° | 180.0° |
| C31 | C32 | C23 | C24 | 0.6° | 0.0° |
| C31 | C32 | C23 | C22 | 179.5° | 179.7° |
| C4 | N3 | C2 | H30 | 180.0° | 179.9° |
| C4 | N3 | C2 | O1 | 1.6° | 0.0° |
| C4 | N3 | C2 | C14 | 179.2° | 180.0° |
| N3 | C4 | C12 | H2 | 29.7° | 63.7° |
| N3 | C4 | C5 | H22 | 171.5° | 57.5° |
| N3 | C4 | C5 | H23 | 52.1° | 177.6° |
| N3 | C4 | C12 | S1 | 123.2° | 176.3° |
| C30 | C25 | C26 | C27 | 0.4° | 0.0° |
| C30 | C25 | C26 | C24 | 179.4° | 180.0° |
| C30 | C25 | C24 | C23 | 0.4° | 0.0° |
| C30 | C25 | C26 | H14 | 179.6° | 180.0° |
| C25 | C30 | C29 | H16 | 179.9° | 179.9° |
| C30 | C25 | C24 | H17 | 179.7° | 180.0° |
| C25 | C30 | C31 | H19 | 179.8° | 179.5° |
| C27 | C26 | C25 | H14 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 179.8° | 179.9° |
| C26 | C27 | C28 | H18 | 179.7° | 180.0° |
| C32 | C23 | C24 | C25 | 0.2° | 0.2° |
| C32 | C23 | C24 | C22 | 179.9° | 179.7° |
| C32 | C23 | C22 | O21 | 176.1° | 90.3° |
| C32 | C23 | C22 | H12 | 55.7° | 29.8° |
| C32 | C23 | C22 | H13 | 63.4° | 149.8° |
| C32 | C23 | C24 | H17 | 179.7° | 179.8° |
| C23 | C32 | C31 | H19 | 179.6° | 179.8° |
| C26 | C25 | C24 | C23 | 179.8° | 180.0° |
| C25 | C26 | C27 | H15 | 179.9° | 180.0° |
| C26 | C25 | C24 | H17 | 0.3° | 0.1° |
| C25 | C24 | C23 | H17 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 179.9° | 180.0° |
| C24 | C25 | C26 | H14 | 0.2° | 0.0° |
| N3 | C2 | O1 | C14 | 179.2° | 180.0° |
| N3 | C2 | C14 | N19 | 130.8° | 180.0° |
| N3 | C2 | C14 | C15 | 111.4° | 60.0° |
| N3 | C2 | C14 | H3 | 8.7° | 60.0° |
| C2 | N3 | C4 | H21 | 4.9° | 27.4° |
| C24 | C23 | C22 | O21 | 4.0° | 90.0° |
| C24 | C23 | C22 | H12 | 124.5° | 150.0° |
| C24 | C23 | C22 | H13 | 116.4° | 30.0° |
| C24 | C23 | C32 | H20 | 179.3° | 180.0° |
| C23 | C22 | O21 | H12 | 120.5° | 120.0° |
| C23 | C22 | O21 | H13 | 120.5° | 119.9° |
| C23 | C22 | O21 | C20 | 81.9° | 180.0° |
| C23 | C22 | H12 | H13 | 118.6° | 120.0° |
| C22 | C23 | C24 | H17 | 0.1° | 0.0° |
| C22 | C23 | C32 | H20 | 0.5° | 0.2° |
| O33 | C20 | O21 | C22 | 3.9° | 0.0° |
| O33 | C20 | O21 | N19 | 179.0° | 179.9° |
| O33 | C20 | N19 | C14 | 7.6° | 0.1° |
| O33 | C20 | N19 | H29 | 172.4° | 180.0° |
| O1 | C2 | C14 | N19 | 50.0° | 0.0° |
| O1 | C2 | C14 | C15 | 67.9° | 120.0° |
| O1 | C2 | C14 | H3 | 172.1° | 119.9° |
| O1 | C2 | N3 | H30 | 178.4° | 180.0° |
| C2 | C14 | N19 | C20 | 56.9° | 155.0° |
| C2 | C14 | N19 | C15 | 118.4° | 120.0° |
| C2 | C14 | N19 | H3 | 121.4° | 119.9° |
| C2 | C14 | C15 | H3 | 120.0° | 120.0° |
| C2 | C14 | C15 | C16 | 146.2° | 175.0° |
| C2 | C14 | C15 | H4 | 93.2° | 55.1° |
| C2 | C14 | C15 | H5 | 25.5° | 65.0° |
| C2 | C14 | N19 | H29 | 123.0° | 25.1° |
| C14 | C2 | N3 | H30 | 0.8° | 0.0° |
| C22 | O21 | C20 | N19 | 175.1° | 180.0° |
| O21 | C22 | H12 | H13 | 118.6° | 120.0° |
| O21 | C20 | N19 | C14 | 171.4° | 180.0° |
| C20 | O21 | C22 | H12 | 38.5° | 60.0° |
| C20 | O21 | C22 | H13 | 157.6° | 60.0° |
| O21 | C20 | N19 | H29 | 8.6° | 0.1° |
| C20 | N19 | C14 | H29 | 180.0° | 179.9° |
| C20 | N19 | C14 | C15 | 175.3° | 85.0° |
| C20 | N19 | C14 | H3 | 64.5° | 35.1° |
| N19 | C14 | C15 | H3 | 120.9° | 120.0° |
| N19 | C14 | C15 | C16 | 94.6° | 65.0° |
| N19 | C14 | C15 | H4 | 26.0° | 175.0° |
| N19 | C14 | C15 | H5 | 144.7° | 54.9° |
| C14 | C15 | C16 | H4 | 120.6° | 120.0° |
| C14 | C15 | C16 | H5 | 120.7° | 120.0° |
| C14 | C15 | C16 | C17 | 30.5° | 175.0° |
| C14 | C15 | C16 | C18 | 154.8° | 65.0° |
| C14 | C15 | C16 | H1 | 89.1° | 55.0° |
| C14 | C15 | H4 | H5 | 118.0° | 120.0° |
| C15 | C14 | N19 | H29 | 4.7° | 94.9° |
| C15 | C16 | C17 | C18 | 124.2° | 120.0° |
| C15 | C16 | C17 | H1 | 119.5° | 120.0° |
| C15 | C16 | C18 | H1 | 116.0° | 120.0° |
| C16 | C15 | C14 | H3 | 26.2° | 55.0° |
| C16 | C15 | H4 | H5 | 118.0° | 120.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 60.0° | 60.0° |
| C15 | C16 | C17 | H8 | 60.0° | 60.0° |
| C15 | C16 | C18 | H9 | 180.0° | 60.0° |
| C15 | C16 | C18 | H10 | 60.0° | 59.9° |
| C15 | C16 | C18 | H11 | 60.0° | 180.0° |
| C17 | C16 | C18 | H1 | 116.3° | 119.9° |
| C17 | C16 | C15 | H4 | 90.2° | 65.0° |
| C17 | C16 | C15 | H5 | 151.2° | 55.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H8 | 120.0° | 120.0° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C17 | C16 | C18 | H9 | 52.4° | 60.0° |
| C17 | C16 | C18 | H10 | 67.6° | 180.0° |
| C17 | C16 | C18 | H11 | 172.4° | 60.0° |
| C18 | C16 | C15 | H4 | 34.2° | 55.0° |
| C18 | C16 | C15 | H5 | 84.5° | 175.0° |
| C18 | C16 | C17 | H6 | 55.8° | 60.0° |
| C18 | C16 | C17 | H7 | 175.8° | 180.0° |
| C18 | C16 | C17 | H8 | 64.2° | 60.1° |
| C16 | C18 | H9 | H10 | 120.0° | 119.9° |
| C16 | C18 | H9 | H11 | 120.0° | 120.0° |
| C16 | C18 | H10 | H11 | 120.0° | 120.0° |
| H1 | C16 | C15 | H4 | 150.3° | 175.0° |
| H1 | C16 | C15 | H5 | 31.6° | 65.0° |
| H1 | C16 | C17 | H6 | 60.6° | 59.9° |
| H1 | C16 | C17 | H7 | 59.5° | 60.0° |
| H1 | C16 | C17 | H8 | 179.4° | 180.0° |
| H1 | C16 | C18 | H9 | 64.0° | 180.0° |
| H1 | C16 | C18 | H10 | 176.0° | 60.1° |
| H1 | C16 | C18 | H11 | 56.0° | 60.0° |
| H2 | C12 | C4 | H21 | 150.8° | 176.3° |
| H2 | C12 | S1 | O2 | 90.0° | 58.5° |
| H2 | C12 | S1 | O4 | 90.0° | 164.7° |
| H2 | C12 | S1 | O3 | 90.0° | 53.1° |
| H2 | C12 | O13 | H32 | 24.6° | 60.1° |
| H3 | C14 | C15 | H4 | 146.9° | 64.9° |
| H3 | C14 | C15 | H5 | 94.4° | 175.0° |
| H3 | C14 | N19 | H29 | 115.6° | 145.0° |
| H6 | C17 | H7 | H8 | 120.0° | 120.0° |
| H9 | C18 | H10 | H11 | 120.0° | 120.1° |
| H14 | C26 | C27 | H15 | 0.1° | 0.0° |
| H15 | C27 | C28 | H18 | 0.3° | 0.1° |
| H16 | C29 | C28 | H18 | 0.3° | 0.0° |
| H19 | C31 | C32 | H20 | 0.5° | 0.2° |
| H21 | C4 | C5 | H22 | 68.4° | 177.5° |
| H21 | C4 | C5 | H23 | 172.2° | 62.4° |
| H21 | C4 | N3 | H30 | 175.1° | 152.5° |
| H21 | C4 | C12 | S1 | 115.8° | 56.3° |
| H22 | C5 | C6 | H24 | 177.2° | 67.6° |
| H23 | C5 | C6 | H24 | 57.7° | 172.4° |
| H24 | C6 | C7 | H25 | 20.1° | 148.0° |
| H24 | C6 | C7 | H26 | 142.3° | 24.2° |
| H25 | C7 | C8 | H27 | 20.8° | 26.3° |
| H25 | C7 | C8 | H28 | 101.2° | 148.2° |
| H26 | C7 | C8 | H27 | 142.9° | 97.4° |
| H26 | C7 | C8 | H28 | 21.0° | 24.5° |
| H27 | C8 | N9 | H31 | 74.8° | 44.0° |
| H28 | C8 | N9 | H31 | 47.1° | 78.0° |
| C12 | S1 | O2 | O4 | 90.0° | 131.6° |
| C12 | S1 | O2 | O3 | 90.0° | 111.7° |
| C12 | S1 | O4 | O3 | 90.0° | 111.7° |
| S1 | C12 | O13 | H32 | 100.6° | 180.0° |
| C12 | S1 | O3 | H33 | 90.0° | 179.9° |
| O2 | S1 | O4 | O3 | 90.0° | 116.7° |
| O2 | S1 | O3 | H33 | 90.0° | 64.0° |
| O4 | S1 | O3 | H33 | 90.0° | 63.9° |
