HKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C43 | sing | 1.43Å | 1.44Å | |
| O23 | C23 | sing | 1.43Å | 1.43Å | |
| C33 | C43 | sing | 1.52Å | 1.49Å | |
| C33 | N33 | sing | 1.47Å | 1.53Å | |
| C33 | C23 | sing | 1.52Å | 1.49Å | |
| C93 | N33 | sing | 1.47Å | 1.45Å | |
| C43 | C83 | sing | 1.52Å | 1.53Å | |
| C43 | C53 | sing | 1.52Å | 1.55Å | |
| C23 | C13 | sing | 1.52Å | 1.55Å | |
| C53 | O53 | sing | 1.42Å | 1.48Å | |
| N1 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.32Å | Aromatic |
| O53 | C13 | sing | 1.41Å | 1.48Å | |
| C13 | O62 | sing | 1.43Å | 1.37Å | |
| C5 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| O62 | C62 | sing | 1.43Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.65Å | |
| C1 | S1 | sing | 1.76Å | 1.82Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N12 | S1 | sing | 1.66Å | 1.71Å | |
| N12 | C12 | sing | 1.47Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.65Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C62 | C12 | sing | 1.53Å | 1.56Å | |
| C62 | C52 | sing | 1.53Å | 1.54Å | |
| O52 | C52 | sing | 1.43Å | 1.41Å | |
| C12 | C22 | sing | 1.53Å | 1.54Å | |
| C52 | C42 | sing | 1.53Å | 1.54Å | |
| C22 | C32 | sing | 1.53Å | 1.54Å | |
| C42 | C32 | sing | 1.53Å | 1.54Å | |
| C42 | O11 | sing | 1.43Å | 1.42Å | |
| C32 | N32 | sing | 1.47Å | 1.46Å | |
| C11 | O11 | sing | 1.43Å | 1.38Å | |
| C11 | O51 | sing | 1.43Å | 1.45Å | |
| C11 | C21 | sing | 1.53Å | 1.53Å | |
| N21 | C21 | sing | 1.47Å | 1.50Å | |
| O51 | C51 | sing | 1.43Å | 1.48Å | |
| C21 | C31 | sing | 1.53Å | 1.47Å | |
| C51 | C61 | sing | 1.53Å | 1.50Å | |
| C51 | C41 | sing | 1.53Å | 1.53Å | |
| C31 | C41 | sing | 1.53Å | 1.47Å | |
| C61 | N61 | sing | 1.47Å | 1.45Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C41 | H16 | sing | 1.09Å | 1.10Å | |
| C41 | H17 | sing | 1.09Å | 1.10Å | |
| C42 | H18 | sing | 1.09Å | 1.10Å | |
| C51 | H19 | sing | 1.09Å | 1.10Å | |
| C52 | H20 | sing | 1.09Å | 1.10Å | |
| C53 | H21 | sing | 1.09Å | 1.10Å | |
| C61 | H23 | sing | 1.09Å | 1.10Å | |
| C61 | H24 | sing | 1.09Å | 1.10Å | |
| C62 | H25 | sing | 1.09Å | 1.10Å | |
| C83 | H26 | sing | 1.09Å | 1.10Å | |
| C83 | H27 | sing | 1.09Å | 1.10Å | |
| C93 | H29 | sing | 1.09Å | 1.10Å | |
| C93 | H30 | sing | 1.09Å | 1.10Å | |
| C93 | H31 | sing | 1.09Å | 1.10Å | |
| N12 | H32 | sing | 0.97Å | 1.00Å | |
| N21 | H33 | sing | 1.01Å | 1.00Å | |
| N21 | H34 | sing | 1.01Å | 1.00Å | |
| N32 | H36 | sing | 1.01Å | 1.00Å | |
| N32 | H37 | sing | 1.01Å | 1.00Å | |
| N33 | H39 | sing | 1.01Å | 1.00Å | |
| N61 | H41 | sing | 1.01Å | 1.00Å | |
| N61 | H42 | sing | 1.01Å | 1.00Å | |
| O23 | H44 | sing | 0.97Å | 0.95Å | |
| O43 | H45 | sing | 0.97Å | 0.95Å | |
| O52 | H46 | sing | 0.97Å | 0.95Å | |
| C53 | C83 | sing | 1.54Å | 2.04Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C43 | C33 | 117.6° | 114.8° |
| O43 | C43 | C83 | 84.5° | 116.3° |
| O43 | C43 | C53 | 121.1° | 115.8° |
| C43 | O43 | H45 | 109.5° | 114.0° |
| O23 | C23 | C33 | 109.2° | 108.8° |
| O23 | C23 | C13 | 108.8° | 108.9° |
| O23 | C23 | H11 | 108.0° | 108.9° |
| C23 | O23 | H44 | 109.5° | 113.9° |
| C43 | C33 | N33 | 115.1° | 109.0° |
| C43 | C33 | C23 | 112.9° | 111.8° |
| C33 | C43 | C83 | 94.5° | 119.8° |
| C33 | C43 | C53 | 120.6° | 119.0° |
| C43 | C33 | H15 | 106.5° | 109.0° |
| N33 | C33 | C23 | 109.3° | 109.0° |
| C33 | N33 | C93 | 110.3° | 111.0° |
| N33 | C33 | H15 | 106.0° | 109.0° |
| C33 | N33 | H39 | 109.3° | 111.0° |
| C33 | C23 | C13 | 116.9° | 112.3° |
| C33 | C23 | H11 | 107.2° | 108.9° |
| C23 | C33 | H15 | 106.4° | 109.0° |
| N33 | C93 | H29 | 109.5° | 109.5° |
| N33 | C93 | H30 | 109.4° | 109.5° |
| N33 | C93 | H31 | 109.4° | 109.5° |
| C93 | N33 | H39 | 109.3° | 111.0° |
| C83 | C43 | C53 | 83.1° | 60.5° |
| C43 | C83 | H26 | 121.7° | 117.5° |
| C43 | C83 | H27 | 121.8° | 117.5° |
| C43 | C83 | C53 | 48.7° | 59.7° |
| C43 | C53 | O53 | 111.8° | 119.9° |
| C43 | C53 | H21 | 114.2° | 117.3° |
| C43 | C53 | C83 | 48.2° | 59.8° |
| C23 | C13 | O53 | 116.2° | 112.9° |
| C23 | C13 | O62 | 105.0° | 108.7° |
| C23 | C13 | H7 | 106.6° | 108.8° |
| C13 | C23 | H11 | 106.5° | 108.9° |
| C53 | O53 | C13 | 115.4° | 117.3° |
| O53 | C53 | H21 | 115.4° | 115.5° |
| O53 | C53 | C83 | 136.4° | 116.2° |
| C5 | N1 | C4 | 122.3° | 121.7° |
| N1 | C5 | C1 | 120.1° | 120.8° |
| N1 | C5 | H4 | 120.0° | 119.6° |
| N1 | C4 | C3 | 120.3° | 120.8° |
| N1 | C4 | H3 | 119.9° | 119.6° |
| O53 | C13 | O62 | 112.2° | 108.8° |
| O53 | C13 | H7 | 107.6° | 108.8° |
| C13 | O62 | C62 | 120.0° | 114.0° |
| O62 | C13 | H7 | 109.0° | 108.8° |
| C5 | C1 | S1 | 120.0° | 120.4° |
| C5 | C1 | C2 | 119.8° | 119.1° |
| C1 | C5 | H4 | 119.9° | 119.6° |
| C4 | C3 | C2 | 119.6° | 119.1° |
| C4 | C3 | H2 | 120.2° | 120.4° |
| C3 | C4 | H3 | 119.8° | 119.6° |
| O62 | C62 | C12 | 119.3° | 109.5° |
| O62 | C62 | C52 | 113.0° | 109.4° |
| O62 | C62 | H25 | 103.8° | 109.5° |
| O1 | S1 | C1 | 109.8° | 106.4° |
| O1 | S1 | N12 | 108.9° | 106.4° |
| O1 | S1 | O2 | 109.5° | 123.2° |
| S1 | C1 | C2 | 120.2° | 120.4° |
| C1 | S1 | N12 | 110.6° | 107.2° |
| C1 | S1 | O2 | 108.6° | 106.4° |
| C1 | C2 | C3 | 117.8° | 118.4° |
| C1 | C2 | H1 | 121.1° | 120.8° |
| S1 | N12 | C12 | 108.9° | 120.0° |
| N12 | S1 | O2 | 109.4° | 106.4° |
| S1 | N12 | H32 | 109.6° | 120.0° |
| N12 | C12 | C62 | 116.1° | 109.5° |
| N12 | C12 | C22 | 109.2° | 109.5° |
| N12 | C12 | H6 | 106.5° | 109.4° |
| C12 | N12 | H32 | 109.6° | 120.0° |
| C3 | C2 | H1 | 121.1° | 120.8° |
| C2 | C3 | H2 | 120.2° | 120.4° |
| C12 | C62 | C52 | 112.8° | 109.5° |
| C62 | C12 | C22 | 113.0° | 109.5° |
| C62 | C12 | H6 | 105.5° | 109.4° |
| C12 | C62 | H25 | 102.6° | 109.5° |
| C62 | C52 | O52 | 107.3° | 109.5° |
| C62 | C52 | C42 | 103.8° | 109.5° |
| C62 | C52 | H20 | 109.6° | 109.5° |
| C52 | C62 | H25 | 102.7° | 109.5° |
| O52 | C52 | C42 | 114.6° | 109.5° |
| O52 | C52 | H20 | 111.5° | 109.5° |
| C52 | O52 | H46 | 109.5° | 114.0° |
| C12 | C22 | C32 | 113.6° | 109.5° |
| C22 | C12 | H6 | 105.7° | 109.5° |
| C12 | C22 | H9 | 108.5° | 109.5° |
| C12 | C22 | H10 | 108.4° | 109.5° |
| C52 | C42 | C32 | 109.1° | 109.5° |
| C52 | C42 | O11 | 120.1° | 109.5° |
| C52 | C42 | H18 | 105.1° | 109.5° |
| C42 | C52 | H20 | 109.6° | 109.5° |
| C22 | C32 | C42 | 112.4° | 109.5° |
| C22 | C32 | N32 | 109.5° | 109.5° |
| C32 | C22 | H9 | 108.4° | 109.5° |
| C32 | C22 | H10 | 108.4° | 109.5° |
| C22 | C32 | H14 | 108.3° | 109.5° |
| C32 | C42 | O11 | 109.8° | 109.5° |
| C42 | C32 | N32 | 109.0° | 109.5° |
| C42 | C32 | H14 | 108.3° | 109.5° |
| C32 | C42 | H18 | 105.2° | 109.5° |
| C42 | O11 | C11 | 119.0° | 114.0° |
| O11 | C42 | H18 | 106.5° | 109.5° |
| N32 | C32 | H14 | 109.3° | 109.5° |
| C32 | N32 | H36 | 109.5° | 111.0° |
| C32 | N32 | H37 | 109.4° | 111.0° |
| O11 | C11 | O51 | 108.2° | 109.5° |
| O11 | C11 | C21 | 105.7° | 109.5° |
| O11 | C11 | H5 | 111.8° | 109.5° |
| O51 | C11 | C21 | 110.8° | 109.4° |
| C11 | O51 | C51 | 111.4° | 114.1° |
| O51 | C11 | H5 | 110.7° | 109.5° |
| C11 | C21 | N21 | 109.9° | 109.5° |
| C11 | C21 | C31 | 110.8° | 109.2° |
| C21 | C11 | H5 | 109.5° | 109.5° |
| C11 | C21 | H8 | 108.7° | 109.5° |
| N21 | C21 | C31 | 108.7° | 109.5° |
| N21 | C21 | H8 | 109.2° | 109.5° |
| C21 | N21 | H33 | 109.5° | 111.0° |
| C21 | N21 | H34 | 109.5° | 111.0° |
| O51 | C51 | C61 | 109.1° | 109.5° |
| O51 | C51 | C41 | 112.0° | 109.4° |
| O51 | C51 | H19 | 109.2° | 109.5° |
| C21 | C31 | C41 | 112.7° | 109.0° |
| C31 | C21 | H8 | 109.5° | 109.5° |
| C21 | C31 | H12 | 108.7° | 109.5° |
| C21 | C31 | H13 | 108.6° | 109.6° |
| C61 | C51 | C41 | 109.1° | 109.5° |
| C51 | C61 | N61 | 111.3° | 109.5° |
| C61 | C51 | H19 | 108.9° | 109.5° |
| C51 | C61 | H23 | 109.0° | 109.5° |
| C51 | C61 | H24 | 109.0° | 109.5° |
| C51 | C41 | C31 | 113.2° | 109.1° |
| C51 | C41 | H16 | 108.5° | 109.5° |
| C51 | C41 | H17 | 108.5° | 109.6° |
| C41 | C51 | H19 | 108.5° | 109.5° |
| C41 | C31 | H12 | 108.7° | 109.6° |
| C41 | C31 | H13 | 108.7° | 109.5° |
| C31 | C41 | H16 | 108.5° | 109.5° |
| C31 | C41 | H17 | 108.5° | 109.5° |
| N61 | C61 | H23 | 109.0° | 109.5° |
| N61 | C61 | H24 | 109.0° | 109.4° |
| C61 | N61 | H41 | 109.5° | 111.0° |
| C61 | N61 | H42 | 109.5° | 111.0° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H12 | C31 | H13 | 109.5° | 109.6° |
| H16 | C41 | H17 | 109.5° | 109.6° |
| H21 | C53 | C83 | 108.1° | 116.6° |
| H23 | C61 | H24 | 109.4° | 109.5° |
| H26 | C83 | H27 | 109.5° | 115.6° |
| H26 | C83 | C53 | 121.7° | 117.6° |
| H27 | C83 | C53 | 121.7° | 117.5° |
| H29 | C93 | H30 | 109.5° | 109.4° |
| H29 | C93 | H31 | 109.5° | 109.5° |
| H30 | C93 | H31 | 109.5° | 109.5° |
| H33 | N21 | H34 | 109.4° | 111.0° |
| H36 | N32 | H37 | 109.5° | 111.0° |
| H41 | N61 | H42 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C43 | C33 | C83 | 86.1° | 145.9° |
| O43 | C43 | C33 | C53 | 170.7° | 143.5° |
| O43 | C43 | C33 | N33 | 80.7° | 77.5° |
| O43 | C43 | C33 | C23 | 152.8° | 161.9° |
| O43 | C43 | C83 | C53 | 122.3° | 106.1° |
| O43 | C43 | C53 | O53 | 147.1° | 148.2° |
| O43 | C43 | C33 | H15 | 36.4° | 41.3° |
| O43 | C43 | C53 | H21 | 13.9° | 0.7° |
| O43 | C43 | C83 | H26 | 131.4° | 146.4° |
| O43 | C43 | C83 | H27 | 16.1° | 1.3° |
| O23 | C23 | C33 | C43 | 91.0° | 165.3° |
| O23 | C23 | C33 | N33 | 139.4° | 74.2° |
| O23 | C23 | C33 | C13 | 124.0° | 120.7° |
| O23 | C23 | C33 | H11 | 116.7° | 118.6° |
| O23 | C23 | C13 | H11 | 116.1° | 118.7° |
| O23 | C23 | C13 | O53 | 85.7° | 178.9° |
| O23 | C23 | C13 | O62 | 149.7° | 58.0° |
| O23 | C23 | C13 | H7 | 34.2° | 60.3° |
| O23 | C23 | C33 | H15 | 25.4° | 44.6° |
| C43 | C33 | N33 | C23 | 128.3° | 122.3° |
| C43 | C33 | N33 | H15 | 117.4° | 118.9° |
| C43 | C33 | C23 | H15 | 116.4° | 120.6° |
| C43 | C33 | N33 | C93 | 165.5° | 155.0° |
| C33 | C43 | C83 | C53 | 120.3° | 108.5° |
| C43 | C33 | C23 | C13 | 32.9° | 44.6° |
| C33 | C43 | C53 | O53 | 42.5° | 5.0° |
| C43 | C33 | C23 | H11 | 152.3° | 76.2° |
| C33 | C43 | C53 | H21 | 175.7° | 143.8° |
| C33 | C43 | C83 | H26 | 14.1° | 1.1° |
| C33 | C43 | C83 | H27 | 133.4° | 144.1° |
| C43 | C33 | N33 | H39 | 45.4° | 31.1° |
| C33 | C43 | O43 | H45 | 180.0° | 34.5° |
| N33 | C33 | C23 | H15 | 114.0° | 118.8° |
| C33 | N33 | C93 | H39 | 120.2° | 123.9° |
| N33 | C33 | C43 | C83 | 5.4° | 68.4° |
| N33 | C33 | C43 | C53 | 90.0° | 139.0° |
| N33 | C33 | C23 | C13 | 96.6° | 165.1° |
| N33 | C33 | C23 | H11 | 22.7° | 44.4° |
| C33 | N33 | C93 | H29 | 180.0° | 180.0° |
| C33 | N33 | C93 | H30 | 60.0° | 60.1° |
| C33 | N33 | C93 | H31 | 60.0° | 60.0° |
| C23 | C33 | N33 | C93 | 66.1° | 82.7° |
| C23 | C33 | C43 | C83 | 121.1° | 52.2° |
| C23 | C33 | C43 | C53 | 36.5° | 18.4° |
| C33 | C23 | C13 | H11 | 119.7° | 120.7° |
| C33 | C23 | C13 | O53 | 38.5° | 60.5° |
| C33 | C23 | C13 | O62 | 86.1° | 178.7° |
| C33 | C23 | C13 | H7 | 158.3° | 60.3° |
| C23 | C33 | N33 | H39 | 173.7° | 153.3° |
| C33 | C23 | O23 | H44 | 180.0° | 177.3° |
| C93 | N33 | C33 | H15 | 48.2° | 36.1° |
| N33 | C93 | H29 | H30 | 120.0° | 120.0° |
| N33 | C93 | H29 | H31 | 120.0° | 120.1° |
| N33 | C93 | H30 | H31 | 120.0° | 120.0° |
| C83 | C43 | C53 | O53 | 133.6° | 104.7° |
| C83 | C43 | C33 | H15 | 122.5° | 172.8° |
| C83 | C43 | C53 | H21 | 93.2° | 106.4° |
| C43 | C83 | H26 | H27 | 151.0° | 145.8° |
| C43 | C83 | H26 | C53 | 58.0° | 68.3° |
| C43 | C83 | H27 | C53 | 58.1° | 68.3° |
| C83 | C43 | O43 | H45 | 87.8° | 112.6° |
| C43 | C53 | O53 | H21 | 132.6° | 149.4° |
| C43 | C53 | O53 | C13 | 44.9° | 19.2° |
| C53 | C43 | C33 | H15 | 152.9° | 102.2° |
| C53 | C43 | O43 | H45 | 9.3° | 179.2° |
| C23 | C13 | O53 | C53 | 44.8° | 46.5° |
| C23 | C13 | O53 | O62 | 120.8° | 120.8° |
| C23 | C13 | O53 | H7 | 119.3° | 120.8° |
| C23 | C13 | O62 | H7 | 113.9° | 118.4° |
| C23 | C13 | O62 | C62 | 159.2° | 168.4° |
| C13 | C23 | C33 | H15 | 149.4° | 76.1° |
| C13 | C23 | O23 | H44 | 51.4° | 60.0° |
| C53 | O53 | C13 | O62 | 76.1° | 167.3° |
| C53 | O53 | C13 | H7 | 164.1° | 74.4° |
| O53 | C53 | H21 | C83 | 177.0° | 141.8° |
| O53 | C53 | C83 | H26 | 28.9° | 3.5° |
| O53 | C53 | C83 | H27 | 176.3° | 141.7° |
| N1 | C5 | C1 | H4 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 0.0° | 0.3° |
| N1 | C5 | C1 | S1 | 180.0° | 180.0° |
| N1 | C5 | C1 | C2 | 0.1° | 0.0° |
| C5 | N1 | C4 | H3 | 180.0° | 179.7° |
| C4 | N1 | C5 | C1 | 0.1° | 0.3° |
| N1 | C4 | C3 | H3 | 180.0° | 180.0° |
| N1 | C4 | C3 | C2 | 0.1° | 0.0° |
| N1 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | N1 | C5 | H4 | 179.9° | 179.7° |
| O53 | C13 | O62 | H7 | 119.0° | 118.3° |
| O53 | C13 | O62 | C62 | 73.7° | 68.3° |
| O53 | C13 | C23 | H11 | 158.2° | 60.2° |
| C13 | O53 | C53 | H21 | 177.5° | 130.2° |
| C13 | O53 | C53 | C83 | 6.6° | 87.8° |
| C13 | O62 | C62 | C12 | 60.1° | 150.0° |
| C13 | O62 | C62 | C52 | 76.1° | 90.0° |
| O62 | C13 | C23 | H11 | 33.6° | 60.6° |
| C13 | O62 | C62 | H25 | 173.4° | 30.0° |
| C5 | C1 | S1 | O1 | 35.4° | 23.5° |
| C5 | C1 | S1 | C2 | 179.9° | 179.9° |
| C5 | C1 | S1 | N12 | 84.8° | 90.0° |
| C5 | C1 | S1 | O2 | 155.1° | 156.5° |
| C5 | C1 | C2 | C3 | 0.0° | 0.3° |
| C5 | C1 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| O62 | C62 | C12 | N12 | 1.0° | 59.9° |
| O62 | C62 | C12 | C52 | 136.3° | 120.0° |
| O62 | C62 | C12 | H25 | 113.9° | 120.0° |
| O62 | C62 | C52 | H25 | 111.2° | 120.0° |
| O62 | C62 | C52 | O52 | 48.0° | 60.0° |
| O62 | C62 | C12 | C22 | 128.3° | 180.0° |
| O62 | C62 | C52 | C42 | 169.7° | 180.0° |
| O62 | C62 | C12 | H6 | 116.7° | 60.0° |
| C62 | O62 | C13 | H7 | 45.3° | 50.0° |
| O62 | C62 | C52 | H20 | 73.3° | 60.0° |
| O1 | S1 | C1 | N12 | 120.2° | 113.5° |
| O1 | S1 | C1 | O2 | 119.7° | 132.9° |
| O1 | S1 | C1 | C2 | 144.4° | 156.5° |
| O1 | S1 | N12 | O2 | 119.6° | 132.9° |
| O1 | S1 | N12 | C12 | 98.9° | 178.5° |
| O1 | S1 | N12 | H32 | 21.0° | 1.5° |
| C1 | S1 | N12 | O2 | 119.6° | 113.5° |
| C1 | S1 | N12 | C12 | 140.4° | 65.0° |
| S1 | C1 | C2 | C3 | 179.9° | 179.7° |
| S1 | C1 | C2 | H1 | 0.1° | 0.1° |
| S1 | C1 | C5 | H4 | 0.0° | 0.1° |
| C1 | S1 | N12 | H32 | 99.7° | 115.0° |
| C2 | C1 | S1 | N12 | 95.3° | 89.9° |
| C2 | C1 | S1 | O2 | 24.8° | 23.6° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 179.8° |
| C2 | C1 | C5 | H4 | 179.9° | 180.0° |
| S1 | N12 | C12 | H32 | 119.9° | 180.0° |
| S1 | N12 | C12 | C62 | 113.0° | 145.0° |
| S1 | N12 | C12 | C22 | 117.8° | 95.0° |
| S1 | N12 | C12 | H6 | 4.1° | 25.1° |
| C12 | N12 | S1 | O2 | 20.8° | 48.6° |
| N12 | C12 | C62 | C22 | 127.3° | 120.0° |
| N12 | C12 | C62 | H6 | 117.7° | 119.9° |
| N12 | C12 | C62 | C52 | 135.2° | 60.0° |
| N12 | C12 | C22 | H6 | 114.3° | 120.0° |
| N12 | C12 | C22 | C32 | 180.0° | 60.0° |
| N12 | C12 | C22 | H9 | 59.4° | 60.0° |
| N12 | C12 | C22 | H10 | 59.4° | 180.0° |
| N12 | C12 | C62 | H25 | 115.0° | 180.0° |
| O2 | S1 | N12 | H32 | 140.7° | 131.5° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C12 | C62 | C52 | H25 | 109.7° | 120.0° |
| C12 | C62 | C52 | O52 | 172.9° | 180.0° |
| C62 | C12 | C22 | H6 | 114.9° | 120.0° |
| C12 | C62 | C52 | C42 | 51.2° | 60.0° |
| C62 | C12 | C22 | C32 | 49.2° | 60.0° |
| C62 | C12 | C22 | H9 | 71.4° | 180.0° |
| C62 | C12 | C22 | H10 | 169.8° | 60.0° |
| C12 | C62 | C52 | H20 | 65.8° | 60.0° |
| C62 | C12 | N12 | H32 | 6.9° | 35.1° |
| C62 | C52 | O52 | C42 | 114.7° | 120.0° |
| C62 | C52 | O52 | H20 | 120.1° | 120.0° |
| C52 | C62 | C12 | C22 | 8.0° | 60.0° |
| C62 | C52 | C42 | H20 | 117.0° | 120.0° |
| C62 | C52 | C42 | C32 | 75.6° | 60.0° |
| C62 | C52 | C42 | O11 | 156.5° | 180.0° |
| C52 | C62 | C12 | H6 | 107.1° | 180.0° |
| C62 | C52 | C42 | H18 | 36.8° | 60.0° |
| C62 | C52 | O52 | H46 | 180.0° | 173.4° |
| O52 | C52 | C42 | H20 | 126.2° | 120.0° |
| O52 | C52 | C42 | C32 | 167.7° | 180.0° |
| O52 | C52 | C42 | O11 | 39.8° | 60.0° |
| O52 | C52 | C42 | H18 | 80.0° | 60.0° |
| O52 | C52 | C62 | H25 | 63.2° | 60.0° |
| C12 | C22 | C32 | H9 | 120.6° | 120.0° |
| C12 | C22 | C32 | H10 | 120.6° | 120.0° |
| C12 | C22 | C32 | C42 | 26.2° | 60.0° |
| C12 | C22 | C32 | N32 | 95.2° | 180.0° |
| C12 | C22 | H9 | H10 | 118.1° | 120.0° |
| C12 | C22 | C32 | H14 | 145.7° | 60.0° |
| C22 | C12 | C62 | H25 | 117.8° | 60.0° |
| C22 | C12 | N12 | H32 | 122.3° | 85.0° |
| C52 | C42 | C32 | C22 | 35.5° | 60.0° |
| C52 | C42 | C32 | O11 | 133.5° | 120.0° |
| C52 | C42 | C32 | H18 | 112.3° | 120.0° |
| C52 | C42 | O11 | H18 | 119.1° | 120.0° |
| C52 | C42 | C32 | N32 | 157.2° | 180.0° |
| C52 | C42 | O11 | C11 | 25.1° | 151.2° |
| C52 | C42 | C32 | H14 | 84.0° | 60.0° |
| C42 | C52 | C62 | H25 | 58.5° | 60.0° |
| C42 | C52 | O52 | H46 | 65.3° | 66.6° |
| C22 | C32 | C42 | N32 | 121.7° | 120.0° |
| C22 | C32 | C42 | H14 | 119.5° | 120.0° |
| C22 | C32 | C42 | O11 | 169.0° | 180.0° |
| C22 | C32 | N32 | H14 | 118.5° | 120.0° |
| C32 | C22 | C12 | H6 | 65.8° | 180.0° |
| C32 | C22 | H9 | H10 | 118.1° | 120.0° |
| C22 | C32 | C42 | H18 | 76.8° | 60.0° |
| C22 | C32 | N32 | H36 | 180.0° | 60.0° |
| C22 | C32 | N32 | H37 | 60.0° | 63.9° |
| C32 | C42 | O11 | H18 | 113.3° | 120.0° |
| C42 | C32 | N32 | H14 | 118.2° | 120.0° |
| C32 | C42 | O11 | C11 | 102.5° | 88.7° |
| C42 | C32 | C22 | H9 | 94.4° | 180.0° |
| C42 | C32 | C22 | H10 | 146.8° | 60.0° |
| C32 | C42 | C52 | H20 | 41.5° | 60.0° |
| C42 | C32 | N32 | H36 | 56.6° | 180.0° |
| C42 | C32 | N32 | H37 | 176.6° | 56.1° |
| O11 | C42 | C32 | N32 | 69.3° | 60.0° |
| C42 | O11 | C11 | O51 | 106.8° | 72.3° |
| C42 | O11 | C11 | C21 | 134.5° | 167.7° |
| C42 | O11 | C11 | H5 | 15.4° | 47.7° |
| O11 | C42 | C32 | H14 | 49.5° | 60.0° |
| O11 | C42 | C52 | H20 | 86.4° | 60.0° |
| N32 | C32 | C22 | H9 | 144.2° | 60.0° |
| N32 | C32 | C22 | H10 | 25.4° | 60.0° |
| N32 | C32 | C42 | H18 | 44.8° | 60.0° |
| C32 | N32 | H36 | H37 | 120.0° | 123.9° |
| O11 | C11 | O51 | C21 | 115.5° | 119.9° |
| O11 | C11 | O51 | H5 | 122.9° | 120.0° |
| O11 | C11 | C21 | H5 | 120.6° | 120.0° |
| O11 | C11 | C21 | N21 | 60.9° | 57.6° |
| O11 | C11 | O51 | C51 | 57.3° | 58.8° |
| O11 | C11 | C21 | C31 | 59.2° | 62.4° |
| O11 | C11 | C21 | H8 | 179.7° | 177.7° |
| C11 | O11 | C42 | H18 | 144.2° | 31.3° |
| O51 | C11 | C21 | H5 | 122.4° | 120.0° |
| O51 | C11 | C21 | N21 | 177.9° | 177.5° |
| O51 | C11 | C21 | C31 | 57.8° | 57.6° |
| C11 | O51 | C51 | C61 | 174.6° | 178.8° |
| C11 | O51 | C51 | C41 | 53.7° | 61.2° |
| O51 | C11 | C21 | H8 | 62.6° | 62.3° |
| C11 | O51 | C51 | H19 | 66.5° | 58.8° |
| C11 | C21 | N21 | C31 | 121.4° | 119.7° |
| C11 | C21 | N21 | H8 | 119.2° | 120.1° |
| C21 | C11 | O51 | C51 | 58.2° | 61.2° |
| C11 | C21 | C31 | H8 | 120.0° | 119.9° |
| C11 | C21 | C31 | C41 | 53.0° | 57.0° |
| C11 | C21 | C31 | H12 | 67.5° | 62.9° |
| C11 | C21 | C31 | H13 | 173.5° | 176.8° |
| C11 | C21 | N21 | H33 | 180.0° | 180.0° |
| C11 | C21 | N21 | H34 | 60.0° | 56.1° |
| N21 | C21 | C31 | H8 | 119.2° | 120.1° |
| N21 | C21 | C31 | C41 | 173.9° | 176.9° |
| N21 | C21 | C11 | H5 | 59.7° | 62.4° |
| N21 | C21 | C31 | H12 | 53.3° | 57.0° |
| N21 | C21 | C31 | H13 | 65.7° | 63.2° |
| C21 | N21 | H33 | H34 | 120.0° | 123.9° |
| O51 | C51 | C61 | C41 | 122.7° | 119.9° |
| O51 | C51 | C61 | H19 | 119.0° | 120.1° |
| O51 | C51 | C41 | H19 | 120.6° | 120.1° |
| O51 | C51 | C41 | C31 | 48.9° | 57.6° |
| O51 | C51 | C61 | N61 | 106.7° | 61.4° |
| C51 | O51 | C11 | H5 | 179.8° | 178.8° |
| O51 | C51 | C41 | H16 | 71.7° | 177.5° |
| O51 | C51 | C41 | H17 | 169.4° | 62.3° |
| O51 | C51 | C61 | H23 | 133.0° | 178.5° |
| O51 | C51 | C61 | H24 | 13.5° | 58.5° |
| C21 | C31 | C41 | C51 | 49.2° | 57.0° |
| C21 | C31 | C41 | H12 | 120.5° | 119.9° |
| C21 | C31 | C41 | H13 | 120.5° | 119.9° |
| C31 | C21 | C11 | H5 | 179.8° | 177.6° |
| C21 | C31 | H12 | H13 | 118.5° | 120.2° |
| C21 | C31 | C41 | H16 | 71.3° | 176.9° |
| C21 | C31 | C41 | H17 | 169.8° | 63.0° |
| C31 | C21 | N21 | H33 | 58.6° | 60.3° |
| C31 | C21 | N21 | H34 | 61.4° | 63.6° |
| C61 | C51 | C41 | H19 | 118.5° | 120.0° |
| C61 | C51 | C41 | C31 | 169.8° | 177.6° |
| C51 | C61 | N61 | H23 | 120.3° | 120.1° |
| C51 | C61 | N61 | H24 | 120.3° | 120.0° |
| C61 | C51 | C41 | H16 | 49.2° | 62.5° |
| C61 | C51 | C41 | H17 | 69.7° | 57.7° |
| C51 | C61 | H23 | H24 | 119.1° | 120.1° |
| C51 | C61 | N61 | H41 | 180.0° | 61.9° |
| C51 | C61 | N61 | H42 | 60.0° | 174.2° |
| C51 | C41 | C31 | H16 | 120.6° | 119.9° |
| C51 | C41 | C31 | H17 | 120.5° | 120.0° |
| C41 | C51 | C61 | N61 | 130.6° | 178.6° |
| C51 | C41 | C31 | H12 | 71.3° | 62.9° |
| C51 | C41 | C31 | H13 | 169.7° | 176.8° |
| C51 | C41 | H16 | H17 | 118.3° | 120.2° |
| C41 | C51 | C61 | H23 | 10.3° | 58.6° |
| C41 | C51 | C61 | H24 | 109.1° | 61.4° |
| C41 | C31 | C21 | H8 | 66.9° | 62.9° |
| C41 | C31 | H12 | H13 | 118.5° | 120.2° |
| C31 | C41 | H16 | H17 | 118.3° | 120.1° |
| C31 | C41 | C51 | H19 | 71.7° | 62.4° |
| N61 | C61 | C51 | H19 | 12.3° | 58.6° |
| N61 | C61 | H23 | H24 | 119.1° | 119.9° |
| C61 | N61 | H41 | H42 | 120.0° | 123.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H5 | C11 | C21 | H8 | 59.7° | 57.7° |
| H6 | C12 | C22 | H9 | 173.7° | 60.0° |
| H6 | C12 | C22 | H10 | 54.9° | 60.0° |
| H6 | C12 | C62 | H25 | 2.8° | 60.1° |
| H6 | C12 | N12 | H32 | 124.0° | 155.0° |
| H7 | C13 | C23 | H11 | 82.0° | 179.0° |
| H8 | C21 | C31 | H12 | 172.6° | 177.2° |
| H8 | C21 | C31 | H13 | 53.5° | 56.9° |
| H8 | C21 | N21 | H33 | 60.8° | 59.9° |
| H8 | C21 | N21 | H34 | 179.2° | 176.2° |
| H9 | C22 | C32 | H14 | 25.1° | 60.0° |
| H10 | C22 | C32 | H14 | 93.7° | 180.0° |
| H11 | C23 | C33 | H15 | 91.3° | 163.2° |
| H11 | C23 | O23 | H44 | 63.8° | 58.7° |
| H12 | C31 | C41 | H16 | 168.2° | 57.0° |
| H12 | C31 | C41 | H17 | 49.3° | 177.2° |
| H13 | C31 | C41 | H16 | 49.1° | 63.3° |
| H13 | C31 | C41 | H17 | 69.8° | 56.9° |
| H14 | C32 | C42 | H18 | 163.6° | 180.0° |
| H14 | C32 | N32 | H36 | 61.5° | 60.0° |
| H14 | C32 | N32 | H37 | 58.5° | 176.1° |
| H15 | C33 | N33 | H39 | 72.0° | 87.8° |
| H16 | C41 | C51 | H19 | 167.7° | 57.5° |
| H17 | C41 | C51 | H19 | 48.8° | 177.7° |
| H18 | C42 | C52 | H20 | 153.8° | NaN° |
| H19 | C51 | C61 | H23 | 108.0° | 61.4° |
| H19 | C51 | C61 | H24 | 132.6° | 178.6° |
| H20 | C52 | C62 | H25 | 175.5° | 180.0° |
| H20 | C52 | O52 | H46 | 59.9° | 53.4° |
| H21 | C53 | C83 | H26 | 147.1° | 145.0° |
| H21 | C53 | C83 | H27 | 0.3° | 0.2° |
| H23 | C61 | N61 | H41 | 59.7° | 58.1° |
| H23 | C61 | N61 | H42 | 179.7° | 65.8° |
| H24 | C61 | N61 | H41 | 59.7° | 178.1° |
| H24 | C61 | N61 | H42 | 60.3° | 54.1° |
| H26 | C83 | H27 | C53 | 150.9° | 145.9° |
| H29 | C93 | H30 | H31 | 120.0° | 120.0° |
| H29 | C93 | N33 | H39 | 59.8° | 56.1° |
| H30 | C93 | N33 | H39 | 179.9° | 176.0° |
| H31 | C93 | N33 | H39 | 60.1° | 64.0° |
