WTB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.33Å | 1.29Å | |
| N20 | C21 | sing | 1.40Å | 1.46Å | |
| N20 | C19 | sing | 1.35Å | 1.51Å | |
| C21 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.53Å | |
| C26 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| O29 | C19 | doub | 1.21Å | 1.20Å | |
| C19 | C15 | sing | 1.51Å | 1.57Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.46Å | |
| C25 | O24 | sing | 1.43Å | 1.45Å | |
| O13 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | N09 | sing | 1.35Å | 1.50Å | |
| C15 | C16 | sing | 1.55Å | 1.31Å | |
| C15 | N14 | sing | 1.47Å | 1.65Å | |
| O30 | S02 | doub | 1.42Å | 1.45Å | |
| C16 | C17 | sing | 1.55Å | 1.55Å | |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C03 | sing | 1.38Å | 1.35Å | Aromatic |
| N09 | C06 | sing | 1.40Å | 1.45Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| N14 | S02 | sing | 1.66Å | 1.76Å | |
| N14 | C18 | sing | 1.47Å | 1.31Å | |
| C03 | S02 | sing | 1.76Å | 1.85Å | |
| C03 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| S02 | O01 | doub | 1.42Å | 1.44Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.54Å | 1.56Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.08Å | 1.08Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N20 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C21 | 120.3° | 120.1° |
| C28 | C27 | C26 | 120.0° | 120.1° |
| C28 | C27 | H20 | 120.0° | 120.0° |
| C27 | C28 | H21 | 119.8° | 119.9° |
| C28 | C21 | N20 | 120.7° | 120.0° |
| C28 | C21 | C22 | 119.8° | 119.9° |
| C21 | C28 | H21 | 119.9° | 120.0° |
| C27 | C26 | C23 | 120.0° | 120.1° |
| C27 | C26 | H19 | 120.0° | 120.0° |
| C26 | C27 | H20 | 120.0° | 119.9° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | H1 | 119.6° | 120.0° |
| C11 | C12 | H2 | 120.0° | 120.0° |
| C11 | C12 | H3 | 120.0° | 120.0° |
| C21 | N20 | C19 | 126.4° | 120.0° |
| N20 | C21 | C22 | 119.6° | 120.1° |
| C21 | N20 | H23 | 116.8° | 120.0° |
| N20 | C19 | O29 | 117.2° | 120.0° |
| N20 | C19 | C15 | 125.7° | 120.0° |
| C19 | N20 | H23 | 116.8° | 120.0° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C21 | C22 | H11 | 119.9° | 120.1° |
| C11 | C10 | O13 | 116.6° | 120.0° |
| C11 | C10 | N09 | 123.9° | 120.0° |
| C10 | C11 | H1 | 119.6° | 120.0° |
| C26 | C23 | C22 | 119.9° | 120.0° |
| C26 | C23 | O24 | 120.0° | 120.0° |
| C23 | C26 | H19 | 120.0° | 119.9° |
| O29 | C19 | C15 | 117.1° | 120.0° |
| C19 | C15 | C16 | 115.4° | 110.4° |
| C19 | C15 | N14 | 112.6° | 110.4° |
| C19 | C15 | H4 | 107.5° | 110.4° |
| C22 | C23 | O24 | 120.2° | 120.0° |
| C23 | C22 | H11 | 119.9° | 120.1° |
| C23 | O24 | C25 | 115.8° | 117.0° |
| O24 | C25 | H16 | 109.5° | 109.4° |
| O24 | C25 | H17 | 109.4° | 109.5° |
| O24 | C25 | H18 | 109.5° | 109.5° |
| O13 | C10 | N09 | 119.5° | 120.0° |
| C10 | N09 | C06 | 121.4° | 120.0° |
| C10 | N09 | H22 | 119.3° | 120.0° |
| C16 | C15 | N14 | 103.2° | 104.9° |
| C15 | C16 | C17 | 105.4° | 101.6° |
| C16 | C15 | H4 | 111.2° | 110.4° |
| C15 | C16 | H5 | 110.5° | 111.0° |
| C15 | C16 | H6 | 110.5° | 111.0° |
| C15 | N14 | S02 | 129.0° | 125.7° |
| C15 | N14 | C18 | 105.6° | 108.7° |
| N14 | C15 | H4 | 106.6° | 110.3° |
| O30 | S02 | N14 | 109.5° | 106.4° |
| O30 | S02 | C03 | 109.8° | 106.4° |
| O30 | S02 | O01 | 102.5° | 123.2° |
| C16 | C17 | C18 | 104.9° | 103.0° |
| C17 | C16 | H5 | 110.5° | 111.0° |
| C17 | C16 | H6 | 110.5° | 111.0° |
| C16 | C17 | H7 | 110.6° | 110.7° |
| C16 | C17 | H8 | 110.6° | 110.8° |
| C08 | C07 | C06 | 119.3° | 119.9° |
| C07 | C08 | C03 | 121.3° | 120.1° |
| C08 | C07 | H14 | 120.4° | 120.0° |
| C07 | C08 | H15 | 119.4° | 120.0° |
| C07 | C06 | N09 | 117.4° | 120.1° |
| C07 | C06 | C05 | 120.4° | 119.8° |
| C06 | C07 | H14 | 120.3° | 120.0° |
| C08 | C03 | S02 | 116.3° | 119.9° |
| C08 | C03 | C04 | 120.4° | 120.1° |
| C03 | C08 | H15 | 119.3° | 120.0° |
| N09 | C06 | C05 | 122.2° | 120.1° |
| C06 | N09 | H22 | 119.3° | 120.0° |
| C06 | C05 | C04 | 120.2° | 119.9° |
| C06 | C05 | H13 | 119.9° | 120.0° |
| S02 | N14 | C18 | 125.2° | 125.6° |
| N14 | S02 | C03 | 110.5° | 107.2° |
| N14 | S02 | O01 | 113.0° | 106.4° |
| N14 | C18 | C17 | 105.6° | 107.2° |
| N14 | C18 | H9 | 110.4° | 109.9° |
| N14 | C18 | H10 | 110.5° | 110.0° |
| S02 | C03 | C04 | 123.3° | 119.9° |
| C03 | S02 | O01 | 111.2° | 106.4° |
| C03 | C04 | C05 | 118.4° | 120.1° |
| C03 | C04 | H12 | 120.8° | 120.0° |
| C05 | C04 | H12 | 120.8° | 119.9° |
| C04 | C05 | H13 | 119.9° | 120.1° |
| C18 | C17 | H7 | 110.6° | 110.7° |
| C18 | C17 | H8 | 110.6° | 110.7° |
| C17 | C18 | H9 | 110.4° | 109.9° |
| C17 | C18 | H10 | 110.4° | 109.9° |
| H2 | C12 | H3 | 120.0° | 120.0° |
| H5 | C16 | H6 | 109.4° | 111.0° |
| H7 | C17 | H8 | 109.5° | 110.8° |
| H9 | C18 | H10 | 109.5° | 109.9° |
| H16 | C25 | H17 | 109.5° | 109.4° |
| H16 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C21 | H21 | 180.0° | 179.9° |
| C28 | C27 | C26 | H20 | 180.0° | 180.0° |
| C27 | C28 | C21 | N20 | 179.6° | 179.7° |
| C27 | C28 | C21 | C22 | 0.5° | 0.0° |
| C28 | C27 | C26 | C23 | 0.2° | 0.0° |
| C28 | C27 | C26 | H19 | 179.8° | 179.9° |
| C21 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C21 | N20 | C22 | 179.1° | 179.7° |
| C28 | C21 | N20 | C19 | 79.0° | 35.7° |
| C28 | C21 | C22 | C23 | 0.6° | 0.0° |
| C28 | C21 | C22 | H11 | 179.4° | 179.9° |
| C21 | C28 | C27 | H20 | 179.9° | 180.0° |
| C28 | C21 | N20 | H23 | 101.0° | 144.3° |
| C27 | C26 | C23 | H19 | 180.0° | 180.0° |
| C27 | C26 | C23 | C22 | 0.1° | 0.0° |
| C27 | C26 | C23 | O24 | 179.9° | 180.0° |
| C26 | C27 | C28 | H21 | 179.9° | 179.9° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | O13 | 131.6° | 0.3° |
| C12 | C11 | C10 | N09 | 48.8° | 180.0° |
| C11 | C12 | H2 | H3 | 180.0° | 179.9° |
| C21 | N20 | C19 | H23 | 180.0° | 179.9° |
| C21 | N20 | C19 | O29 | 179.6° | 4.8° |
| C21 | N20 | C19 | C15 | 1.1° | 175.3° |
| N20 | C21 | C22 | C23 | 179.8° | 179.7° |
| N20 | C21 | C22 | H11 | 0.3° | 0.3° |
| N20 | C21 | C28 | H21 | 0.4° | 0.2° |
| C19 | N20 | C21 | C22 | 100.1° | 144.6° |
| N20 | C19 | O29 | C15 | 178.7° | 179.9° |
| N20 | C19 | C15 | C16 | 31.7° | 106.3° |
| N20 | C19 | C15 | N14 | 149.8° | 138.2° |
| N20 | C19 | C15 | H4 | 93.0° | 16.1° |
| C21 | C22 | C23 | C26 | 0.3° | 0.0° |
| C21 | C22 | C23 | H11 | 180.0° | 179.9° |
| C21 | C22 | C23 | O24 | 179.4° | 180.0° |
| C22 | C21 | C28 | H21 | 179.5° | 179.9° |
| C22 | C21 | N20 | H23 | 79.8° | 35.4° |
| C11 | C10 | O13 | N09 | 179.6° | 179.8° |
| C11 | C10 | N09 | C06 | 0.7° | 175.3° |
| C10 | C11 | C12 | H2 | 180.0° | 0.0° |
| C10 | C11 | C12 | H3 | 0.0° | 179.9° |
| C11 | C10 | N09 | H22 | 179.3° | 4.6° |
| C26 | C23 | C22 | O24 | 179.7° | 179.9° |
| C26 | C23 | O24 | C25 | 121.3° | 0.0° |
| C26 | C23 | C22 | H11 | 179.7° | 179.9° |
| C23 | C26 | C27 | H20 | 179.8° | 180.0° |
| O29 | C19 | C15 | C16 | 149.7° | 73.6° |
| O29 | C19 | C15 | N14 | 31.6° | 41.9° |
| O29 | C19 | C15 | H4 | 85.6° | 164.1° |
| O29 | C19 | N20 | H23 | 0.4° | 175.2° |
| C19 | C15 | C16 | N14 | 123.3° | 118.9° |
| C19 | C15 | C16 | H4 | 122.8° | 122.4° |
| C19 | C15 | N14 | H4 | 117.7° | 122.2° |
| C19 | C15 | C16 | C17 | 89.2° | 155.8° |
| C19 | C15 | N14 | S02 | 101.0° | 37.0° |
| C19 | C15 | N14 | C18 | 84.0° | 143.0° |
| C19 | C15 | C16 | H5 | 30.2° | 37.8° |
| C19 | C15 | C16 | H6 | 151.4° | 86.1° |
| C15 | C19 | N20 | H23 | 179.0° | 4.6° |
| C22 | C23 | O24 | C25 | 58.5° | 180.0° |
| C22 | C23 | C26 | H19 | 179.9° | 179.9° |
| O24 | C23 | C22 | H11 | 0.5° | 0.0° |
| C23 | O24 | C25 | H16 | 180.0° | 60.0° |
| C23 | O24 | C25 | H17 | 60.0° | 59.9° |
| C23 | O24 | C25 | H18 | 60.0° | 180.0° |
| O24 | C23 | C26 | H19 | 0.1° | 0.0° |
| O24 | C25 | H16 | H17 | 120.0° | 120.0° |
| O24 | C25 | H16 | H18 | 120.0° | 120.0° |
| O24 | C25 | H17 | H18 | 120.0° | 120.1° |
| O13 | C10 | N09 | C06 | 179.7° | 4.5° |
| O13 | C10 | C11 | H1 | 48.4° | 179.8° |
| O13 | C10 | N09 | H22 | 0.3° | 175.6° |
| C10 | N09 | C06 | C07 | 55.2° | 144.2° |
| C10 | N09 | C06 | H22 | 180.0° | 179.9° |
| C10 | N09 | C06 | C05 | 124.7° | 35.8° |
| N09 | C10 | C11 | H1 | 131.3° | 0.0° |
| C16 | C15 | N14 | H4 | 117.2° | 118.9° |
| C15 | C16 | C17 | H5 | 119.4° | 118.0° |
| C15 | C16 | C17 | H6 | 119.4° | 118.1° |
| C16 | C15 | N14 | S02 | 133.9° | 155.9° |
| C16 | C15 | N14 | C18 | 41.0° | 24.1° |
| C15 | C16 | C17 | C18 | 20.5° | 35.5° |
| C15 | C16 | H5 | H6 | 121.9° | 123.9° |
| C15 | C16 | C17 | H7 | 98.8° | 153.8° |
| C15 | C16 | C17 | H8 | 139.8° | 82.9° |
| C15 | N14 | S02 | O30 | 68.7° | 11.1° |
| N14 | C15 | C16 | C17 | 34.0° | 37.0° |
| C15 | N14 | S02 | C18 | 174.1° | 179.9° |
| C15 | N14 | S02 | C03 | 52.4° | 102.4° |
| C15 | N14 | S02 | O01 | 177.8° | 144.1° |
| C15 | N14 | C18 | C17 | 25.8° | 1.0° |
| N14 | C15 | C16 | H5 | 153.4° | 81.1° |
| N14 | C15 | C16 | H6 | 85.3° | 155.0° |
| C15 | N14 | C18 | H9 | 145.2° | 120.4° |
| C15 | N14 | C18 | H10 | 93.5° | 118.4° |
| O30 | S02 | C03 | C08 | 107.7° | 160.8° |
| O30 | S02 | N14 | C03 | 121.1° | 113.5° |
| O30 | S02 | N14 | O01 | 113.5° | 133.0° |
| O30 | S02 | N14 | C18 | 117.3° | 168.8° |
| O30 | S02 | C03 | O01 | 112.7° | 132.9° |
| O30 | S02 | C03 | C04 | 71.0° | 19.0° |
| C16 | C17 | C18 | N14 | 6.8° | 22.2° |
| C16 | C17 | C18 | H7 | 119.3° | 118.4° |
| C16 | C17 | C18 | H8 | 119.3° | 118.4° |
| C17 | C16 | C15 | H4 | 148.0° | 81.8° |
| C17 | C16 | H5 | H6 | 121.9° | 123.9° |
| C16 | C17 | H7 | H8 | 122.1° | 123.3° |
| C16 | C17 | C18 | H9 | 126.2° | 97.2° |
| C16 | C17 | C18 | H10 | 112.6° | 141.7° |
| C08 | C07 | C06 | H14 | 180.0° | 179.5° |
| C07 | C08 | C03 | H15 | 180.0° | 179.5° |
| C08 | C07 | C06 | N09 | 178.8° | 179.7° |
| C08 | C07 | C06 | C05 | 1.1° | 0.3° |
| C07 | C08 | C03 | S02 | 179.7° | 179.7° |
| C07 | C08 | C03 | C04 | 0.9° | 0.5° |
| C06 | C07 | C08 | C03 | 1.3° | 0.5° |
| C07 | C06 | N09 | C05 | 179.9° | 180.0° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C07 | C06 | C05 | H13 | 179.6° | 180.0° |
| C06 | C07 | C08 | H15 | 178.6° | 180.0° |
| C07 | C06 | N09 | H22 | 124.8° | 35.7° |
| C08 | C03 | S02 | N14 | 13.2° | 85.6° |
| C08 | C03 | S02 | C04 | 178.7° | 179.8° |
| C08 | C03 | S02 | O01 | 139.5° | 27.9° |
| C08 | C03 | C04 | C05 | 0.2° | 0.3° |
| C08 | C03 | C04 | H12 | 179.8° | 179.8° |
| C03 | C08 | C07 | H14 | 178.7° | 180.0° |
| N09 | C06 | C05 | C04 | 179.5° | 180.0° |
| N09 | C06 | C05 | H13 | 0.5° | 0.0° |
| N09 | C06 | C07 | H14 | 1.2° | 0.3° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H13 | 180.0° | 180.0° |
| C06 | C05 | C04 | H12 | 179.9° | 180.0° |
| C05 | C06 | C07 | H14 | 179.0° | 179.8° |
| C05 | C06 | N09 | H22 | 55.3° | 144.2° |
| N14 | S02 | C03 | O01 | 126.4° | 113.6° |
| N14 | S02 | C03 | C04 | 168.1° | 94.6° |
| S02 | N14 | C18 | C17 | 149.4° | 178.9° |
| S02 | N14 | C15 | H4 | 16.7° | 85.3° |
| S02 | N14 | C18 | H9 | 30.0° | 59.5° |
| S02 | N14 | C18 | H10 | 91.2° | 61.6° |
| C18 | N14 | S02 | C03 | 121.6° | 77.7° |
| C18 | N14 | S02 | O01 | 3.7° | 35.8° |
| N14 | C18 | C17 | H9 | 119.4° | 119.4° |
| N14 | C18 | C17 | H10 | 119.4° | 119.5° |
| C18 | N14 | C15 | H4 | 158.3° | 94.8° |
| N14 | C18 | C17 | H7 | 126.1° | 140.6° |
| N14 | C18 | C17 | H8 | 112.5° | 96.2° |
| N14 | C18 | H9 | H10 | 121.8° | 121.1° |
| S02 | C03 | C04 | C05 | 178.9° | 179.9° |
| S02 | C03 | C04 | H12 | 1.1° | 0.0° |
| S02 | C03 | C08 | H15 | 0.3° | 0.3° |
| C04 | C03 | S02 | O01 | 41.7° | 151.8° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | H13 | 179.9° | 180.0° |
| C04 | C03 | C08 | H15 | 179.1° | 180.0° |
| C18 | C17 | C16 | H5 | 139.9° | 82.5° |
| C18 | C17 | C16 | H6 | 98.9° | 153.6° |
| C18 | C17 | H7 | H8 | 122.1° | 123.2° |
| C17 | C18 | H9 | H10 | 121.8° | 121.1° |
| H1 | C11 | C12 | H2 | 0.1° | 180.0° |
| H1 | C11 | C12 | H3 | 180.0° | 0.1° |
| H4 | C15 | C16 | H5 | 92.6° | 160.2° |
| H4 | C15 | C16 | H6 | 28.6° | 36.3° |
| H5 | C16 | C17 | H7 | 20.6° | 35.8° |
| H5 | C16 | C17 | H8 | 100.8° | 159.1° |
| H6 | C16 | C17 | H7 | 141.8° | 88.1° |
| H6 | C16 | C17 | H8 | 20.4° | 35.2° |
| H7 | C17 | C18 | H9 | 114.5° | 21.2° |
| H7 | C17 | C18 | H10 | 6.7° | 99.9° |
| H8 | C17 | C18 | H9 | 6.9° | 144.4° |
| H8 | C17 | C18 | H10 | 128.1° | 23.3° |
| H12 | C04 | C05 | H13 | 0.1° | 0.0° |
| H14 | C07 | C08 | H15 | 1.3° | 0.5° |
| H16 | C25 | H17 | H18 | 120.0° | 120.0° |
| H19 | C26 | C27 | H20 | 0.2° | 0.0° |
| H20 | C27 | C28 | H21 | 0.1° | 0.1° |
