WCH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.54Å | 1.54Å | |
| C15 | C16 | sing | 1.55Å | 1.57Å | |
| C15 | O18 | sing | 1.43Å | 1.39Å | |
| C17 | C14 | sing | 1.51Å | 1.58Å | |
| C17 | N20 | sing | 1.35Å | 1.41Å | |
| C17 | O30 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | doub | 1.40Å | 1.46Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.45Å | Aromatic |
| C22 | N21 | sing | 1.37Å | 1.63Å | |
| C24 | C23 | sing | 1.38Å | 1.46Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.45Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.45Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.56Å | |
| C28 | N20 | sing | 1.46Å | 1.51Å | |
| C02 | C03 | doub | 1.41Å | 1.43Å | Aromatic |
| C02 | N01 | sing | 1.37Å | 1.48Å | Aromatic |
| C02 | N06 | sing | 1.33Å | 1.44Å | Aromatic |
| C03 | C09 | sing | 1.41Å | 1.53Å | Aromatic |
| C03 | N04 | sing | 1.35Å | 1.45Å | Aromatic |
| C05 | N01 | sing | 1.36Å | 1.45Å | Aromatic |
| C05 | N04 | doub | 1.30Å | 1.35Å | Aromatic |
| C07 | N06 | doub | 1.33Å | 1.36Å | Aromatic |
| C07 | N08 | sing | 1.33Å | 1.43Å | Aromatic |
| C09 | N08 | doub | 1.33Å | 1.41Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.43Å | |
| C12 | C16 | sing | 1.55Å | 1.60Å | |
| C12 | N01 | sing | 1.46Å | 1.54Å | |
| C12 | O13 | sing | 1.44Å | 1.43Å | |
| C14 | O13 | sing | 1.44Å | 1.41Å | |
| C16 | O19 | sing | 1.43Å | 1.39Å | |
| N11 | N21 | doub | 1.29Å | 1.25Å | |
| C07 | N11 | sing | 1.37Å | 1.69Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| O18 | H19 | sing | 0.97Å | 0.95Å | |
| O19 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 99.3° | 104.2° |
| C14 | C15 | O18 | 109.4° | 110.5° |
| C15 | C14 | C17 | 107.5° | 109.9° |
| C15 | C14 | O13 | 109.2° | 107.3° |
| C14 | C15 | H1 | 110.1° | 110.5° |
| C15 | C14 | H8 | 107.2° | 109.9° |
| C16 | C15 | O18 | 115.5° | 110.5° |
| C15 | C16 | C12 | 104.9° | 102.1° |
| C15 | C16 | O19 | 107.3° | 110.9° |
| C16 | C15 | H1 | 109.6° | 110.5° |
| C15 | C16 | H9 | 110.5° | 110.9° |
| O18 | C15 | H1 | 112.2° | 110.5° |
| C15 | O18 | H19 | 109.5° | 114.0° |
| C14 | C17 | N20 | 126.9° | 120.0° |
| C14 | C17 | O30 | 114.0° | 120.0° |
| C17 | C14 | O13 | 117.2° | 109.8° |
| C17 | C14 | H8 | 106.6° | 109.9° |
| N20 | C17 | O30 | 119.1° | 119.9° |
| C17 | N20 | C28 | 124.4° | 120.0° |
| C17 | N20 | H18 | 117.8° | 120.0° |
| C23 | C22 | C27 | 119.4° | 119.6° |
| C23 | C22 | N21 | 121.3° | 120.2° |
| C22 | C23 | C24 | 119.5° | 119.8° |
| C22 | C23 | H10 | 120.2° | 120.1° |
| C27 | C22 | N21 | 119.3° | 120.2° |
| C22 | C27 | C26 | 120.4° | 119.8° |
| C22 | C27 | H12 | 119.8° | 120.0° |
| C22 | N21 | N11 | 123.1° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.2° |
| C23 | C24 | H2 | 119.6° | 119.9° |
| C24 | C23 | H10 | 120.2° | 120.1° |
| C24 | C25 | C26 | 119.5° | 120.3° |
| C25 | C24 | H2 | 119.6° | 120.0° |
| C24 | C25 | H11 | 120.3° | 119.8° |
| C25 | C26 | C27 | 120.5° | 120.2° |
| C25 | C26 | H3 | 119.7° | 119.9° |
| C26 | C25 | H11 | 120.2° | 119.8° |
| C27 | C26 | H3 | 119.8° | 119.9° |
| C26 | C27 | H12 | 119.8° | 120.1° |
| C29 | C28 | N20 | 113.7° | 109.5° |
| C29 | C28 | H4 | 108.4° | 109.5° |
| C29 | C28 | H5 | 108.4° | 109.4° |
| C28 | C29 | H13 | 109.5° | 109.5° |
| C28 | C29 | H14 | 109.5° | 109.5° |
| C28 | C29 | H15 | 109.5° | 109.5° |
| N20 | C28 | H4 | 108.4° | 109.5° |
| N20 | C28 | H5 | 108.4° | 109.5° |
| C28 | N20 | H18 | 117.8° | 120.0° |
| C03 | C02 | N01 | 106.6° | 106.0° |
| C03 | C02 | N06 | 121.5° | 119.2° |
| C02 | C03 | C09 | 118.5° | 118.3° |
| C02 | C03 | N04 | 108.3° | 107.1° |
| N01 | C02 | N06 | 131.9° | 134.9° |
| C02 | N01 | C05 | 105.7° | 107.4° |
| C02 | N01 | C12 | 131.4° | 126.3° |
| C02 | N06 | C07 | 117.6° | 120.6° |
| C09 | C03 | N04 | 133.3° | 134.6° |
| C03 | C09 | N08 | 117.6° | 118.6° |
| C03 | C09 | N10 | 121.9° | 120.7° |
| C03 | N04 | C05 | 108.4° | 109.5° |
| N01 | C05 | N04 | 111.1° | 110.0° |
| C05 | N01 | C12 | 122.9° | 126.3° |
| N01 | C05 | H6 | 124.5° | 124.9° |
| N04 | C05 | H6 | 124.4° | 125.1° |
| N06 | C07 | N08 | 125.7° | 122.2° |
| N06 | C07 | N11 | 115.8° | 118.9° |
| C07 | N08 | C09 | 119.2° | 121.1° |
| N08 | C07 | N11 | 118.5° | 118.9° |
| N08 | C09 | N10 | 120.5° | 120.7° |
| C09 | N10 | H16 | 109.5° | 120.1° |
| C09 | N10 | H17 | 109.5° | 120.0° |
| C16 | C12 | N01 | 116.8° | 110.6° |
| C16 | C12 | O13 | 100.1° | 103.5° |
| C12 | C16 | O19 | 110.2° | 110.9° |
| C16 | C12 | H7 | 108.8° | 110.6° |
| C12 | C16 | H9 | 110.2° | 110.9° |
| N01 | C12 | O13 | 110.1° | 110.6° |
| N01 | C12 | H7 | 109.6° | 110.6° |
| C12 | O13 | C14 | 114.3° | 106.9° |
| O13 | C12 | H7 | 111.1° | 110.8° |
| O13 | C14 | H8 | 108.7° | 110.0° |
| O19 | C16 | H9 | 113.4° | 110.9° |
| C16 | O19 | H20 | 109.5° | 114.0° |
| N21 | N11 | C07 | 125.4° | 120.0° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H13 | C29 | H14 | 109.5° | 109.4° |
| H13 | C29 | H15 | 109.4° | 109.4° |
| H14 | C29 | H15 | 109.4° | 109.5° |
| H16 | N10 | H17 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | O18 | 116.8° | 118.7° |
| C14 | C15 | C16 | H1 | 115.3° | 118.7° |
| C14 | C15 | O18 | H1 | 122.5° | 122.6° |
| C15 | C14 | C17 | O13 | 123.4° | 117.8° |
| C15 | C14 | C17 | H8 | 114.6° | 121.0° |
| C15 | C14 | C17 | N20 | 135.6° | 65.0° |
| C15 | C14 | C17 | O30 | 44.2° | 115.0° |
| C14 | C15 | C16 | C12 | 32.2° | 20.9° |
| C15 | C14 | O13 | C12 | 0.8° | 26.6° |
| C15 | C14 | O13 | H8 | 116.6° | 119.6° |
| C14 | C15 | C16 | O19 | 85.0° | 139.0° |
| C14 | C15 | C16 | H9 | 151.0° | 97.3° |
| C14 | C15 | O18 | H19 | 180.0° | 61.4° |
| C16 | C15 | O18 | H1 | 126.5° | 122.6° |
| C16 | C15 | C14 | C17 | 148.4° | 121.5° |
| C15 | C16 | C12 | O19 | 115.2° | 118.2° |
| C15 | C16 | C12 | H9 | 118.9° | 118.2° |
| C15 | C16 | C12 | N01 | 85.7° | 155.5° |
| C15 | C16 | C12 | O13 | 33.2° | 37.0° |
| C16 | C15 | C14 | O13 | 20.3° | 2.1° |
| C15 | C16 | O19 | H9 | 122.3° | 123.7° |
| C15 | C16 | C12 | H7 | 149.7° | 81.6° |
| C16 | C15 | C14 | H8 | 97.3° | 117.5° |
| C16 | C15 | O18 | H19 | 69.0° | 176.2° |
| C15 | C16 | O19 | H20 | 180.0° | 61.5° |
| O18 | C15 | C14 | C17 | 90.3° | 119.9° |
| O18 | C15 | C16 | C12 | 149.0° | 97.8° |
| O18 | C15 | C14 | O13 | 141.6° | 120.7° |
| O18 | C15 | C16 | O19 | 31.9° | 20.4° |
| O18 | C15 | C14 | H8 | 24.0° | 1.1° |
| O18 | C15 | C16 | H9 | 92.2° | 144.0° |
| C14 | C17 | N20 | O30 | 179.8° | 180.0° |
| C14 | C17 | N20 | C28 | 179.9° | 180.0° |
| C17 | C14 | O13 | C12 | 121.6° | 146.0° |
| C17 | C14 | O13 | H8 | 120.9° | 121.1° |
| C17 | C14 | C15 | H1 | 33.4° | 2.7° |
| C14 | C17 | N20 | H18 | 0.1° | 0.0° |
| C17 | N20 | C28 | C29 | 141.8° | 180.0° |
| C17 | N20 | C28 | H18 | 180.0° | 180.0° |
| N20 | C17 | C14 | O13 | 101.0° | 177.1° |
| C17 | N20 | C28 | H4 | 97.6° | 60.0° |
| C17 | N20 | C28 | H5 | 21.2° | 60.0° |
| N20 | C17 | C14 | H8 | 21.0° | 56.0° |
| O30 | C17 | N20 | C28 | 0.2° | 0.0° |
| O30 | C17 | C14 | O13 | 79.2° | 2.8° |
| O30 | C17 | C14 | H8 | 158.8° | 124.0° |
| O30 | C17 | N20 | H18 | 179.7° | 180.0° |
| C23 | C22 | C27 | N21 | 179.8° | 179.8° |
| C22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.1° |
| C23 | C22 | N21 | N11 | 180.0° | 180.0° |
| C22 | C23 | C24 | H2 | 179.9° | 180.0° |
| C23 | C22 | C27 | H12 | 179.9° | 180.0° |
| C27 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C27 | C26 | C25 | 0.0° | 0.1° |
| C22 | C27 | C26 | H12 | 180.0° | 179.9° |
| C27 | C22 | N21 | N11 | 0.1° | 0.3° |
| C22 | C27 | C26 | H3 | 180.0° | 180.0° |
| C27 | C22 | C23 | H10 | 179.9° | 179.9° |
| N21 | C22 | C23 | C24 | 180.0° | 179.8° |
| N21 | C22 | C27 | C26 | 179.9° | 179.7° |
| C22 | N21 | N11 | C07 | 179.9° | 180.0° |
| N21 | C22 | C23 | H10 | 0.1° | 0.3° |
| N21 | C22 | C27 | H12 | 0.1° | 0.2° |
| C23 | C24 | C25 | H2 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 180.0° |
| C24 | C25 | C26 | H11 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | C26 | H3 | 179.9° | 180.0° |
| C25 | C24 | C23 | H10 | 179.9° | 180.0° |
| C25 | C26 | C27 | H3 | 180.0° | 179.9° |
| C26 | C25 | C24 | H2 | 180.0° | 180.0° |
| C25 | C26 | C27 | H12 | 180.0° | 180.0° |
| C27 | C26 | C25 | H11 | 180.0° | 179.9° |
| C29 | C28 | N20 | H4 | 120.6° | 120.0° |
| C29 | C28 | N20 | H5 | 120.6° | 119.9° |
| C29 | C28 | H4 | H5 | 118.1° | 120.0° |
| C28 | C29 | H13 | H14 | 120.0° | 120.0° |
| C28 | C29 | H13 | H15 | 120.0° | 120.0° |
| C28 | C29 | H14 | H15 | 120.0° | 120.1° |
| C29 | C28 | N20 | H18 | 38.1° | 0.0° |
| N20 | C28 | H4 | H5 | 118.1° | 120.0° |
| N20 | C28 | C29 | H13 | 180.0° | 180.0° |
| N20 | C28 | C29 | H14 | 60.0° | 60.1° |
| N20 | C28 | C29 | H15 | 60.0° | 60.0° |
| C03 | C02 | N01 | N06 | 180.0° | 179.6° |
| C02 | C03 | C09 | N04 | 179.7° | 180.0° |
| C03 | C02 | N01 | C05 | 0.0° | 0.0° |
| C02 | C03 | N04 | C05 | 0.1° | 0.0° |
| C03 | C02 | N06 | C07 | 0.1° | 0.1° |
| C02 | C03 | C09 | N08 | 0.2° | 0.0° |
| C02 | C03 | C09 | N10 | 179.9° | 180.0° |
| C03 | C02 | N01 | C12 | 179.8° | 179.9° |
| N01 | C02 | C03 | C09 | 179.9° | 180.0° |
| N01 | C02 | C03 | N04 | 0.1° | 0.0° |
| C02 | N01 | C05 | C12 | 179.9° | 180.0° |
| C02 | N01 | C05 | N04 | 0.0° | 0.0° |
| N01 | C02 | N06 | C07 | 180.0° | 179.7° |
| C02 | N01 | C12 | C16 | 82.2° | 85.0° |
| C02 | N01 | C12 | O13 | 164.6° | 161.0° |
| C02 | N01 | C05 | H6 | 180.0° | 180.0° |
| C02 | N01 | C12 | H7 | 42.1° | 37.9° |
| N06 | C02 | C03 | C09 | 0.1° | 0.3° |
| N06 | C02 | C03 | N04 | 179.9° | 179.7° |
| N06 | C02 | N01 | C05 | 180.0° | 179.7° |
| C02 | N06 | C07 | N08 | 0.0° | 0.4° |
| N06 | C02 | N01 | C12 | 0.2° | 0.3° |
| C02 | N06 | C07 | N11 | 180.0° | 179.9° |
| C09 | C03 | N04 | C05 | 179.8° | 180.0° |
| C03 | C09 | N08 | C07 | 0.1° | 0.5° |
| C03 | C09 | N08 | N10 | 179.9° | 180.0° |
| C03 | C09 | N10 | H16 | 179.9° | 0.1° |
| C03 | C09 | N10 | H17 | 60.1° | 179.9° |
| C03 | N04 | C05 | N01 | 0.1° | 0.0° |
| N04 | C03 | C09 | N08 | 179.9° | 180.0° |
| N04 | C03 | C09 | N10 | 0.2° | 0.0° |
| C03 | N04 | C05 | H6 | 179.9° | 180.0° |
| N01 | C05 | N04 | H6 | 180.0° | 180.0° |
| C05 | N01 | C12 | C16 | 97.6° | 95.0° |
| C05 | N01 | C12 | O13 | 15.6° | 19.0° |
| C05 | N01 | C12 | H7 | 138.1° | 142.1° |
| N04 | C05 | N01 | C12 | 179.9° | 180.0° |
| N06 | C07 | N08 | N11 | 180.0° | 179.5° |
| N06 | C07 | N08 | C09 | 0.0° | 0.7° |
| N06 | C07 | N11 | N21 | 180.0° | 180.0° |
| C07 | N08 | C09 | N10 | 180.0° | 179.6° |
| N08 | C07 | N11 | N21 | 0.0° | 0.5° |
| C09 | N08 | C07 | N11 | 180.0° | 179.8° |
| N08 | C09 | N10 | H16 | 0.0° | 179.9° |
| N08 | C09 | N10 | H17 | 120.0° | 0.1° |
| C09 | N10 | H16 | H17 | 120.0° | 179.8° |
| C16 | C12 | N01 | O13 | 113.3° | 114.0° |
| C16 | C12 | N01 | H7 | 124.3° | 122.9° |
| C16 | C12 | O13 | H7 | 114.8° | 118.6° |
| C16 | C12 | O13 | C14 | 21.3° | 40.1° |
| C12 | C16 | O19 | H9 | 124.0° | 123.6° |
| C12 | C16 | C15 | H1 | 83.1° | 139.6° |
| C12 | C16 | O19 | H20 | 66.3° | 174.2° |
| N01 | C12 | O13 | H7 | 121.6° | 123.0° |
| N01 | C12 | O13 | C14 | 102.4° | 158.5° |
| N01 | C12 | C16 | O19 | 159.2° | 86.3° |
| C12 | N01 | C05 | H6 | 0.1° | 0.1° |
| N01 | C12 | C16 | H9 | 33.3° | 37.3° |
| O13 | C12 | C16 | O19 | 82.0° | 155.2° |
| C12 | O13 | C14 | H8 | 117.5° | 93.0° |
| O13 | C12 | C16 | H9 | 152.1° | 81.1° |
| O13 | C14 | C15 | H1 | 94.6° | 116.7° |
| C14 | O13 | C12 | H7 | 136.1° | 78.5° |
| O19 | C16 | C15 | H1 | 159.7° | 102.2° |
| O19 | C16 | C12 | H7 | 34.5° | 36.6° |
| H1 | C15 | C14 | H8 | 147.7° | 123.7° |
| H1 | C15 | C16 | H9 | 35.7° | 21.4° |
| H1 | C15 | O18 | H19 | 57.5° | 61.2° |
| H2 | C24 | C23 | H10 | 0.1° | 0.1° |
| H2 | C24 | C25 | H11 | 0.0° | 0.1° |
| H3 | C26 | C25 | H11 | 0.1° | 0.0° |
| H3 | C26 | C27 | H12 | 0.0° | 0.1° |
| H4 | C28 | C29 | H13 | 59.4° | 60.0° |
| H4 | C28 | C29 | H14 | 60.6° | 60.0° |
| H4 | C28 | C29 | H15 | 179.4° | 180.0° |
| H4 | C28 | N20 | H18 | 82.5° | 120.0° |
| H5 | C28 | C29 | H13 | 59.4° | 60.0° |
| H5 | C28 | C29 | H14 | 179.4° | 180.0° |
| H5 | C28 | C29 | H15 | 60.6° | 60.0° |
| H5 | C28 | N20 | H18 | 158.8° | 120.0° |
| H7 | C12 | C16 | H9 | 91.4° | 160.2° |
| H9 | C16 | O19 | H20 | 57.8° | 62.2° |
| H13 | C29 | H14 | H15 | 120.0° | 120.0° |
