PMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C04 | sing | 1.45Å | 1.44Å | |
| O03 | C02 | sing | 1.34Å | 1.34Å | |
| C06 | C07 | sing | 1.53Å | 1.55Å | |
| C06 | C05 | sing | 1.53Å | 1.56Å | |
| C02 | C05 | sing | 1.51Å | 1.51Å | |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| C05 | C08 | sing | 1.53Å | 1.55Å | |
| N10 | C09 | doub | 1.30Å | 1.34Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.50Å | 1.51Å | |
| C08 | N30 | sing | 1.47Å | 1.47Å | |
| C09 | N14 | sing | 1.36Å | 1.40Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.38Å | Aromatic |
| N30 | C22 | doub | 1.29Å | 1.31Å | |
| N14 | C12 | sing | 1.36Å | 1.43Å | Aromatic |
| N14 | C15 | sing | 1.40Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C22 | C23 | sing | 1.48Å | 1.51Å | |
| C22 | C21 | sing | 1.48Å | 1.51Å | |
| C24 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C21 | doub | 1.38Å | 1.34Å | Aromatic |
| C15 | S16 | sing | 1.71Å | 1.78Å | Aromatic |
| C23 | C29 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.45Å | 1.50Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| S16 | C17 | sing | 1.75Å | 1.79Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| C19 | C17 | doub | 1.32Å | 1.37Å | Aromatic |
| C26 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | CL1 | sing | 1.74Å | 1.77Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | O03 | C02 | 119.4° | 117.0° |
| O03 | C04 | H7 | 109.5° | 109.5° |
| O03 | C04 | H8 | 109.5° | 109.5° |
| O03 | C04 | H9 | 109.5° | 109.5° |
| O03 | C02 | C05 | 123.8° | 120.0° |
| O03 | C02 | O01 | 117.2° | 120.0° |
| C07 | C06 | C05 | 117.3° | 109.5° |
| C07 | C06 | H11 | 107.5° | 109.5° |
| C07 | C06 | H12 | 107.5° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.4° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C06 | C05 | C02 | 108.2° | 109.5° |
| C06 | C05 | C08 | 113.2° | 109.5° |
| C06 | C05 | H10 | 109.1° | 109.5° |
| C05 | C06 | H11 | 107.5° | 109.5° |
| C05 | C06 | H12 | 107.5° | 109.4° |
| C05 | C02 | O01 | 119.0° | 120.0° |
| C02 | C05 | C08 | 107.2° | 109.5° |
| C02 | C05 | H10 | 109.8° | 109.5° |
| C05 | C08 | C09 | 114.0° | 109.6° |
| C05 | C08 | N30 | 118.2° | 109.6° |
| C08 | C05 | H10 | 109.3° | 109.5° |
| C05 | C08 | H16 | 105.7° | 109.5° |
| C09 | N10 | N11 | 107.0° | 109.7° |
| N10 | C09 | C08 | 129.7° | 127.9° |
| N10 | C09 | N14 | 109.5° | 107.1° |
| N10 | N11 | C12 | 111.7° | 109.9° |
| C09 | C08 | N30 | 105.6° | 109.2° |
| C08 | C09 | N14 | 120.8° | 125.0° |
| C09 | C08 | H16 | 106.0° | 109.5° |
| C08 | N30 | C22 | 127.5° | 122.5° |
| N30 | C08 | H16 | 106.5° | 109.5° |
| C09 | N14 | C12 | 107.5° | 106.5° |
| C09 | N14 | C15 | 122.6° | 124.6° |
| N11 | C12 | N14 | 104.3° | 106.7° |
| N11 | C12 | C13 | 127.5° | 126.6° |
| N30 | C22 | C23 | 116.5° | 117.1° |
| N30 | C22 | C21 | 120.3° | 125.9° |
| C12 | N14 | C15 | 129.9° | 128.9° |
| N14 | C12 | C13 | 128.2° | 126.6° |
| N14 | C15 | C21 | 130.8° | 124.0° |
| N14 | C15 | S16 | 118.3° | 125.0° |
| C12 | C13 | H1 | 109.5° | 109.4° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.5° | 109.4° |
| C23 | C22 | C21 | 118.0° | 117.0° |
| C22 | C23 | C24 | 121.1° | 120.1° |
| C22 | C23 | C29 | 121.1° | 120.1° |
| C22 | C21 | C15 | 121.8° | 124.8° |
| C22 | C21 | C19 | 124.3° | 123.4° |
| C23 | C24 | C25 | 120.5° | 119.9° |
| C24 | C23 | C29 | 117.7° | 119.8° |
| C23 | C24 | H21 | 119.7° | 120.1° |
| C24 | C25 | C26 | 118.9° | 120.1° |
| C25 | C24 | H21 | 119.8° | 120.0° |
| C24 | C25 | H22 | 120.6° | 120.0° |
| C21 | C15 | S16 | 110.9° | 111.0° |
| C15 | C21 | C19 | 114.0° | 111.8° |
| C15 | S16 | C17 | 92.5° | 92.6° |
| C23 | C29 | C28 | 123.3° | 119.9° |
| C23 | C29 | H24 | 118.3° | 120.0° |
| C21 | C19 | C20 | 123.9° | 123.1° |
| C21 | C19 | C17 | 112.9° | 114.0° |
| C25 | C26 | C28 | 122.4° | 120.2° |
| C25 | C26 | CL1 | 120.2° | 119.9° |
| C26 | C25 | H22 | 120.5° | 119.9° |
| S16 | C17 | C19 | 109.8° | 110.6° |
| S16 | C17 | C18 | 117.2° | 124.7° |
| C29 | C28 | C26 | 117.2° | 120.1° |
| C29 | C28 | H23 | 121.4° | 120.0° |
| C28 | C29 | H24 | 118.3° | 120.1° |
| C20 | C19 | C17 | 123.2° | 123.0° |
| C19 | C20 | H4 | 109.5° | 109.5° |
| C19 | C20 | H5 | 109.5° | 109.5° |
| C19 | C20 | H6 | 109.5° | 109.5° |
| C19 | C17 | C18 | 133.0° | 124.7° |
| C28 | C26 | CL1 | 117.4° | 119.9° |
| C26 | C28 | H23 | 121.4° | 119.9° |
| C17 | C18 | H17 | 109.5° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.5° | 109.4° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.5° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H13 | C07 | H15 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.4° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | O03 | C02 | C05 | 119.8° | 176.1° |
| C04 | O03 | C02 | O01 | 59.1° | 3.9° |
| O03 | C04 | H7 | H8 | 120.0° | 120.0° |
| O03 | C04 | H7 | H9 | 120.0° | 120.0° |
| O03 | C04 | H8 | H9 | 120.0° | 120.0° |
| O03 | C02 | C05 | C06 | 87.1° | 95.6° |
| O03 | C02 | C05 | O01 | 178.8° | 180.0° |
| O03 | C02 | C05 | C08 | 150.5° | 144.4° |
| C02 | O03 | C04 | H7 | 180.0° | 175.5° |
| C02 | O03 | C04 | H8 | 60.0° | 64.5° |
| C02 | O03 | C04 | H9 | 60.0° | 55.5° |
| O03 | C02 | C05 | H10 | 31.9° | 24.4° |
| C07 | C06 | C05 | H11 | 121.1° | 120.1° |
| C07 | C06 | C05 | H12 | 121.1° | 120.0° |
| C07 | C06 | C05 | C02 | 81.3° | 65.0° |
| C07 | C06 | C05 | C08 | 37.3° | 175.0° |
| C07 | C06 | C05 | H10 | 159.3° | 55.0° |
| C07 | C06 | H11 | H12 | 116.4° | 120.0° |
| C06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C06 | C07 | H13 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C06 | C05 | C02 | C08 | 122.4° | 120.0° |
| C06 | C05 | C02 | H10 | 119.0° | 120.0° |
| C06 | C05 | C02 | O01 | 94.1° | 84.4° |
| C06 | C05 | C08 | H10 | 121.9° | 120.0° |
| C06 | C05 | C08 | C09 | 60.0° | 60.0° |
| C06 | C05 | C08 | N30 | 175.0° | 179.7° |
| C05 | C06 | H11 | H12 | 116.5° | 119.9° |
| C05 | C06 | C07 | H13 | 180.0° | 180.0° |
| C05 | C06 | C07 | H14 | 60.0° | 60.0° |
| C05 | C06 | C07 | H15 | 60.0° | 60.0° |
| C06 | C05 | C08 | H16 | 56.0° | 60.2° |
| C02 | C05 | C08 | H10 | 118.9° | 120.0° |
| C02 | C05 | C08 | C09 | 179.3° | 180.0° |
| C02 | C05 | C08 | N30 | 55.8° | 60.3° |
| C02 | C05 | C06 | H11 | 157.6° | 175.0° |
| C02 | C05 | C06 | H12 | 39.8° | 55.0° |
| C02 | C05 | C08 | H16 | 63.2° | 59.8° |
| O01 | C02 | C05 | C08 | 28.4° | 35.6° |
| O01 | C02 | C05 | H10 | 146.9° | 155.6° |
| C05 | C08 | C09 | N10 | 12.9° | 119.6° |
| C05 | C08 | C09 | N30 | 131.4° | 120.0° |
| C05 | C08 | C09 | H16 | 115.8° | 120.2° |
| C05 | C08 | N30 | H16 | 118.5° | 120.1° |
| C05 | C08 | C09 | N14 | 169.0° | 60.4° |
| C05 | C08 | N30 | C22 | 154.5° | 57.5° |
| C08 | C05 | C06 | H11 | 83.8° | 55.0° |
| C08 | C05 | C06 | H12 | 158.5° | 65.0° |
| N10 | C09 | C08 | N14 | 178.1° | 180.0° |
| N10 | C09 | C08 | N30 | 118.5° | 120.4° |
| C09 | N10 | N11 | C12 | 0.5° | 0.1° |
| N10 | C09 | N14 | C12 | 0.2° | 0.6° |
| N10 | C09 | N14 | C15 | 179.7° | 178.8° |
| N10 | C09 | C08 | H16 | 128.7° | 0.6° |
| N11 | N10 | C09 | C08 | 178.7° | 179.6° |
| N11 | N10 | C09 | N14 | 0.4° | 0.4° |
| N10 | N11 | C12 | N14 | 0.4° | 0.3° |
| N10 | N11 | C12 | C13 | 179.6° | 179.6° |
| C09 | C08 | N30 | H16 | 112.4° | 119.9° |
| C09 | C08 | N30 | C22 | 76.5° | 62.5° |
| C08 | C09 | N14 | C12 | 178.6° | 179.4° |
| C08 | C09 | N14 | C15 | 1.2° | 1.3° |
| C09 | C08 | C05 | H10 | 61.9° | 60.0° |
| N30 | C08 | C09 | N14 | 59.6° | 59.6° |
| C08 | N30 | C22 | C23 | 172.2° | 175.2° |
| C08 | N30 | C22 | C21 | 18.3° | 4.8° |
| N30 | C08 | C05 | H10 | 63.1° | 59.7° |
| C09 | N14 | C12 | N11 | 0.1° | 0.6° |
| C09 | N14 | C12 | C15 | 179.8° | 179.3° |
| C09 | N14 | C12 | C13 | 179.4° | 179.3° |
| C09 | N14 | C15 | C21 | 36.0° | 33.6° |
| C09 | N14 | C15 | S16 | 142.6° | 144.9° |
| N14 | C09 | C08 | H16 | 53.2° | 179.4° |
| N11 | C12 | N14 | C13 | 179.2° | 179.9° |
| N11 | C12 | N14 | C15 | 179.9° | 178.8° |
| N11 | C12 | C13 | H1 | 0.0° | 90.1° |
| N11 | C12 | C13 | H2 | 120.0° | 149.9° |
| N11 | C12 | C13 | H3 | 120.0° | 29.9° |
| N30 | C22 | C23 | C21 | 154.5° | 180.0° |
| N30 | C22 | C23 | C24 | 54.6° | 31.9° |
| N30 | C22 | C21 | C15 | 30.6° | 37.8° |
| N30 | C22 | C23 | C29 | 128.0° | 147.9° |
| N30 | C22 | C21 | C19 | 151.5° | 143.8° |
| C22 | N30 | C08 | H16 | 36.0° | 177.6° |
| C12 | N14 | C15 | C21 | 143.8° | 147.2° |
| C12 | N14 | C15 | S16 | 37.6° | 34.3° |
| N14 | C12 | C13 | H1 | 179.1° | 90.1° |
| N14 | C12 | C13 | H2 | 60.9° | 29.9° |
| N14 | C12 | C13 | H3 | 59.0° | 150.0° |
| C15 | N14 | C12 | C13 | 0.8° | 1.3° |
| N14 | C15 | C21 | C22 | 2.4° | 4.1° |
| N14 | C15 | C21 | S16 | 178.7° | 178.7° |
| N14 | C15 | C21 | C19 | 179.4° | 177.4° |
| N14 | C15 | S16 | C17 | 179.1° | 177.7° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C12 | C13 | H1 | H3 | 120.0° | 119.9° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C22 | C23 | C24 | C29 | 177.5° | 179.8° |
| C22 | C23 | C24 | C25 | 178.8° | 179.9° |
| C23 | C22 | C21 | C15 | 122.9° | 142.2° |
| C23 | C22 | C21 | C19 | 55.0° | 36.1° |
| C22 | C23 | C29 | C28 | 178.8° | 179.7° |
| C22 | C23 | C24 | H21 | 1.2° | 0.0° |
| C22 | C23 | C29 | H24 | 1.2° | 0.0° |
| C21 | C22 | C23 | C24 | 150.8° | 148.1° |
| C22 | C21 | C15 | C19 | 178.2° | 178.6° |
| C22 | C21 | C15 | S16 | 178.9° | 177.2° |
| C21 | C22 | C23 | C29 | 26.5° | 32.1° |
| C22 | C21 | C19 | C20 | 2.0° | 2.6° |
| C22 | C21 | C19 | C17 | 179.2° | 177.4° |
| C23 | C24 | C25 | H21 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.0° | 0.1° |
| C24 | C23 | C29 | C28 | 1.3° | 0.5° |
| C23 | C24 | C25 | H22 | 179.0° | 180.0° |
| C24 | C23 | C29 | H24 | 178.7° | 179.8° |
| C25 | C24 | C23 | C29 | 1.3° | 0.2° |
| C24 | C25 | C26 | H22 | 180.0° | 179.9° |
| C24 | C25 | C26 | C28 | 0.6° | 0.0° |
| C24 | C25 | C26 | CL1 | 179.3° | 179.9° |
| C21 | C15 | S16 | C17 | 0.2° | 1.0° |
| C15 | C21 | C19 | C20 | 179.9° | 178.8° |
| C15 | C21 | C19 | C17 | 1.1° | 1.2° |
| S16 | C15 | C21 | C19 | 0.8° | 1.3° |
| C15 | S16 | C17 | C19 | 0.4° | 0.3° |
| C15 | S16 | C17 | C18 | 179.6° | 179.5° |
| C23 | C29 | C28 | H24 | 180.0° | 179.7° |
| C23 | C29 | C28 | C26 | 0.9° | 0.6° |
| C29 | C23 | C24 | H21 | 178.7° | 179.7° |
| C23 | C29 | C28 | H23 | 179.1° | 179.7° |
| C21 | C19 | C17 | S16 | 0.9° | 0.4° |
| C21 | C19 | C20 | C17 | 178.7° | 180.0° |
| C21 | C19 | C17 | C18 | 179.9° | 179.8° |
| C21 | C19 | C20 | H4 | 89.3° | 92.1° |
| C21 | C19 | C20 | H5 | 150.6° | 147.8° |
| C21 | C19 | C20 | H6 | 30.7° | 27.8° |
| C25 | C26 | C28 | C29 | 0.5° | 0.3° |
| C25 | C26 | C28 | CL1 | 179.9° | 180.0° |
| C26 | C25 | C24 | H21 | 179.0° | 180.0° |
| C25 | C26 | C28 | H23 | 179.4° | 180.0° |
| S16 | C17 | C19 | C20 | 179.7° | 179.5° |
| S16 | C17 | C19 | C18 | 179.0° | 179.7° |
| S16 | C17 | C18 | H17 | 0.0° | 90.3° |
| S16 | C17 | C18 | H18 | 120.0° | 29.7° |
| S16 | C17 | C18 | H19 | 120.0° | 149.7° |
| C29 | C28 | C26 | H23 | 180.0° | 179.7° |
| C29 | C28 | C26 | CL1 | 179.3° | 179.7° |
| C20 | C19 | C17 | C18 | 1.3° | 0.2° |
| C19 | C20 | H4 | H5 | 120.0° | 120.1° |
| C19 | C20 | H4 | H6 | 120.0° | 120.0° |
| C19 | C20 | H5 | H6 | 120.0° | 120.0° |
| C17 | C19 | C20 | H4 | 89.4° | 87.9° |
| C17 | C19 | C20 | H5 | 30.7° | 32.2° |
| C17 | C19 | C20 | H6 | 150.6° | 152.2° |
| C19 | C17 | C18 | H17 | 179.0° | 90.0° |
| C19 | C17 | C18 | H18 | 59.0° | 150.0° |
| C19 | C17 | C18 | H19 | 61.0° | 29.9° |
| C28 | C26 | C25 | H22 | 179.4° | 179.9° |
| C26 | C28 | C29 | H24 | 179.1° | 179.7° |
| CL1 | C26 | C25 | H22 | 0.7° | 0.0° |
| CL1 | C26 | C28 | H23 | 0.7° | 0.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H1 | C13 | H2 | H3 | 119.9° | 120.1° |
| H4 | C20 | H5 | H6 | 120.0° | 119.9° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H10 | C05 | C06 | H11 | 38.1° | 65.0° |
| H10 | C05 | C06 | H12 | 79.6° | 175.0° |
| H10 | C05 | C08 | H16 | 177.9° | 179.8° |
| H11 | C06 | C07 | H13 | 58.9° | 60.0° |
| H11 | C06 | C07 | H14 | 61.1° | 180.0° |
| H11 | C06 | C07 | H15 | 178.9° | 60.0° |
| H12 | C06 | C07 | H13 | 58.8° | 60.0° |
| H12 | C06 | C07 | H14 | 178.8° | 59.9° |
| H12 | C06 | C07 | H15 | 61.2° | 180.0° |
| H13 | C07 | H14 | H15 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H21 | C24 | C25 | H22 | 1.0° | 0.1° |
| H23 | C28 | C29 | H24 | 0.9° | 0.0° |
