WHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.51Å | 1.44Å | |
| O2 | C1 | sing | 1.43Å | 1.47Å | |
| C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C10 | sing | 1.51Å | 1.44Å | |
| O29 | C28 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | N30 | sing | 1.35Å | 1.32Å | |
| C28 | C27 | sing | 1.51Å | 1.50Å | |
| C8 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.43Å | |
| C25 | S24 | sing | 1.81Å | 1.84Å | |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| N16 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| N16 | C23 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
| S24 | C23 | sing | 1.76Å | 1.72Å | |
| C23 | N22 | doub | 1.33Å | 1.35Å | Aromatic |
| N17 | C18 | doub | 1.33Å | 1.33Å | Aromatic |
| N22 | C18 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.31Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| N30 | H17 | sing | 0.97Å | 1.00Å | |
| N30 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C4 | 114.3° | 109.3° |
| C3 | O2 | C1 | 108.4° | 114.6° |
| O2 | C3 | H5 | 108.3° | 109.5° |
| O2 | C3 | H6 | 108.3° | 109.5° |
| C3 | C4 | C5 | 121.6° | 121.2° |
| C3 | C4 | C9 | 118.7° | 119.3° |
| C4 | C3 | H5 | 108.3° | 109.3° |
| C4 | C3 | H6 | 108.3° | 109.7° |
| O2 | C1 | C10 | 112.6° | 109.4° |
| O2 | C1 | H7 | 108.7° | 109.6° |
| O2 | C1 | H8 | 108.7° | 109.3° |
| C4 | C5 | C6 | 120.7° | 120.7° |
| C5 | C4 | C9 | 119.5° | 119.5° |
| C4 | C5 | H1 | 119.6° | 119.6° |
| C5 | C6 | C7 | 119.5° | 121.2° |
| C6 | C5 | H1 | 119.7° | 119.7° |
| C5 | C6 | H2 | 120.3° | 119.4° |
| C4 | C9 | C10 | 118.7° | 120.3° |
| C4 | C9 | C8 | 120.5° | 119.7° |
| C6 | C7 | C8 | 121.6° | 119.6° |
| C7 | C6 | H2 | 120.3° | 119.4° |
| C6 | C7 | H4 | 119.2° | 120.2° |
| C1 | C10 | C9 | 119.1° | 119.1° |
| C1 | C10 | C11 | 121.0° | 121.0° |
| C10 | C1 | H7 | 108.7° | 109.5° |
| C10 | C1 | H8 | 108.7° | 109.5° |
| O29 | C28 | N30 | 125.0° | 120.0° |
| O29 | C28 | C27 | 120.4° | 120.0° |
| C10 | C9 | C8 | 120.7° | 120.0° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C8 | C7 | 118.2° | 119.1° |
| C9 | C8 | C14 | 119.0° | 119.0° |
| C10 | C11 | C12 | 119.7° | 121.0° |
| C10 | C11 | H3 | 120.2° | 119.4° |
| C7 | C8 | C14 | 122.7° | 121.9° |
| C8 | C7 | H4 | 119.2° | 120.1° |
| N30 | C28 | C27 | 114.7° | 120.0° |
| C28 | N30 | H17 | 120.0° | 120.0° |
| C28 | N30 | H18 | 120.0° | 120.0° |
| C28 | C27 | C26 | 112.8° | 109.5° |
| C28 | C27 | H15 | 108.6° | 109.4° |
| C28 | C27 | H16 | 108.7° | 109.5° |
| C8 | C14 | C12 | 118.3° | 119.2° |
| C8 | C14 | C15 | 122.6° | 120.4° |
| C27 | C26 | C25 | 111.4° | 109.5° |
| C27 | C26 | H13 | 109.0° | 109.5° |
| C27 | C26 | H14 | 109.0° | 109.5° |
| C26 | C27 | H15 | 108.6° | 109.4° |
| C26 | C27 | H16 | 108.7° | 109.5° |
| C26 | C25 | S24 | 112.7° | 109.5° |
| C26 | C25 | H11 | 108.6° | 109.5° |
| C26 | C25 | H12 | 108.7° | 109.4° |
| C25 | C26 | H13 | 109.0° | 109.5° |
| C25 | C26 | H14 | 109.0° | 109.5° |
| C11 | C12 | C14 | 122.3° | 120.9° |
| C11 | C12 | CL1 | 116.7° | 119.6° |
| C12 | C11 | H3 | 120.1° | 119.6° |
| C12 | C14 | C15 | 119.1° | 120.4° |
| C14 | C12 | CL1 | 121.0° | 119.5° |
| C14 | C15 | N16 | 118.6° | 120.0° |
| C14 | C15 | N17 | 121.8° | 120.0° |
| C25 | S24 | C23 | 102.1° | 100.0° |
| S24 | C25 | H11 | 108.7° | 109.5° |
| S24 | C25 | H12 | 108.7° | 109.4° |
| C15 | N16 | C23 | 119.1° | 120.0° |
| N16 | C15 | N17 | 119.5° | 119.9° |
| N16 | C23 | S24 | 121.7° | 120.0° |
| N16 | C23 | N22 | 121.2° | 120.0° |
| C15 | N17 | C18 | 120.3° | 120.0° |
| S24 | C23 | N22 | 116.9° | 120.0° |
| C23 | N22 | C18 | 118.9° | 120.1° |
| N17 | C18 | N22 | 120.8° | 120.0° |
| N17 | C18 | N19 | 118.3° | 120.0° |
| N22 | C18 | N19 | 120.8° | 120.0° |
| C18 | N19 | H9 | 109.5° | 120.0° |
| C18 | N19 | H10 | 109.5° | 120.0° |
| H5 | C3 | H6 | 109.4° | 109.6° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | N19 | H10 | 109.4° | 120.1° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H17 | N30 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C4 | H5 | 120.7° | 119.8° |
| O2 | C3 | C4 | H6 | 120.7° | 120.0° |
| O2 | C3 | C4 | C5 | 147.5° | 152.7° |
| O2 | C3 | C4 | C9 | 28.5° | 27.5° |
| C3 | O2 | C1 | C10 | 57.7° | 58.4° |
| O2 | C3 | H5 | H6 | 117.8° | 120.1° |
| C3 | O2 | C1 | H7 | 62.7° | 178.5° |
| C3 | O2 | C1 | H8 | 178.2° | 61.5° |
| C4 | C3 | O2 | C1 | 56.2° | 58.4° |
| C3 | C4 | C5 | C9 | 176.0° | 179.8° |
| C3 | C4 | C5 | C6 | 175.1° | 179.7° |
| C3 | C4 | C9 | C10 | 0.3° | 0.3° |
| C3 | C4 | C9 | C8 | 177.6° | 179.8° |
| C3 | C4 | C5 | H1 | 4.9° | 0.3° |
| C4 | C3 | H5 | H6 | 117.8° | 120.2° |
| O2 | C1 | C10 | H7 | 120.4° | 120.2° |
| O2 | C1 | C10 | H8 | 120.5° | 119.8° |
| O2 | C1 | C10 | C9 | 31.8° | 27.6° |
| O2 | C1 | C10 | C11 | 149.8° | 152.5° |
| C1 | O2 | C3 | H5 | 176.9° | 61.3° |
| C1 | O2 | C3 | H6 | 64.5° | 178.6° |
| O2 | C1 | H7 | H8 | 118.6° | 119.9° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C5 | C4 | C9 | C10 | 175.8° | 180.0° |
| C5 | C4 | C9 | C8 | 1.5° | 0.0° |
| C4 | C5 | C6 | H2 | 178.0° | 180.0° |
| C5 | C4 | C3 | H5 | 26.8° | 87.5° |
| C5 | C4 | C3 | H6 | 91.8° | 32.7° |
| C6 | C5 | C4 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C5 | C6 | C7 | H4 | 179.2° | 180.0° |
| C4 | C9 | C10 | C1 | 2.6° | 0.3° |
| C4 | C9 | C10 | C8 | 177.3° | 179.9° |
| C4 | C9 | C10 | C11 | 178.9° | 179.8° |
| C4 | C9 | C8 | C7 | 2.7° | 0.1° |
| C4 | C9 | C8 | C14 | 180.0° | 179.8° |
| C9 | C4 | C5 | H1 | 179.1° | 180.0° |
| C9 | C4 | C3 | H5 | 149.2° | 92.3° |
| C9 | C4 | C3 | H6 | 92.2° | 147.5° |
| C6 | C7 | C8 | C9 | 1.6° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C14 | 178.7° | 179.8° |
| C7 | C6 | C5 | H1 | 178.0° | 179.9° |
| C1 | C10 | C9 | C11 | 178.5° | 179.9° |
| C1 | C10 | C9 | C8 | 179.9° | 179.8° |
| C1 | C10 | C11 | C12 | 176.8° | 179.8° |
| C1 | C10 | C11 | H3 | 3.2° | 0.1° |
| C10 | C1 | H7 | H8 | 118.6° | 120.1° |
| O29 | C28 | N30 | C27 | 178.2° | 179.9° |
| O29 | C28 | C27 | C26 | 108.4° | 0.1° |
| O29 | C28 | C27 | H15 | 131.1° | 120.0° |
| O29 | C28 | C27 | H16 | 12.1° | 120.0° |
| O29 | C28 | N30 | H17 | 0.0° | 179.9° |
| O29 | C28 | N30 | H18 | 180.0° | 0.0° |
| C10 | C9 | C8 | C7 | 174.5° | 180.0° |
| C10 | C9 | C8 | C14 | 2.7° | 0.1° |
| C9 | C10 | C11 | C12 | 1.7° | 0.1° |
| C9 | C10 | C11 | H3 | 178.3° | 179.9° |
| C9 | C10 | C1 | H7 | 88.7° | 147.7° |
| C9 | C10 | C1 | H8 | 152.2° | 92.2° |
| C8 | C9 | C10 | C11 | 1.6° | 0.1° |
| C9 | C8 | C7 | C14 | 177.1° | 179.9° |
| C9 | C8 | C14 | C12 | 0.5° | 0.1° |
| C9 | C8 | C14 | C15 | 178.2° | 180.0° |
| C9 | C8 | C7 | H4 | 178.4° | 179.9° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 4.0° | 0.1° |
| C10 | C11 | C12 | CL1 | 174.9° | 180.0° |
| C11 | C10 | C1 | H7 | 89.8° | 32.4° |
| C11 | C10 | C1 | H8 | 29.3° | 87.7° |
| C7 | C8 | C14 | C12 | 176.6° | 180.0° |
| C7 | C8 | C14 | C15 | 4.7° | 0.1° |
| C8 | C7 | C6 | H2 | 179.3° | 180.0° |
| N30 | C28 | C27 | C26 | 73.3° | 180.0° |
| N30 | C28 | C27 | H15 | 47.2° | 60.1° |
| N30 | C28 | C27 | H16 | 166.2° | 60.0° |
| C28 | N30 | H17 | H18 | 180.0° | 179.9° |
| C28 | C27 | C26 | H15 | 120.5° | 119.9° |
| C28 | C27 | C26 | H16 | 120.5° | 120.0° |
| C28 | C27 | C26 | C25 | 178.7° | 179.9° |
| C28 | C27 | C26 | H13 | 61.0° | 60.0° |
| C28 | C27 | C26 | H14 | 58.4° | 60.0° |
| C28 | C27 | H15 | H16 | 118.5° | 120.0° |
| C27 | C28 | N30 | H17 | 178.2° | 0.0° |
| C27 | C28 | N30 | H18 | 1.8° | 179.9° |
| C8 | C14 | C12 | C11 | 2.8° | 0.1° |
| C8 | C14 | C12 | C15 | 178.8° | 179.9° |
| C8 | C14 | C12 | CL1 | 176.0° | 180.0° |
| C8 | C14 | C15 | N16 | 57.2° | 49.1° |
| C8 | C14 | C15 | N17 | 121.6° | 131.2° |
| C14 | C8 | C7 | H4 | 1.3° | 0.2° |
| C27 | C26 | C25 | H13 | 120.3° | 120.0° |
| C27 | C26 | C25 | H14 | 120.3° | 120.0° |
| C27 | C26 | C25 | S24 | 70.4° | 180.0° |
| C27 | C26 | C25 | H11 | 50.1° | 60.0° |
| C27 | C26 | C25 | H12 | 169.1° | 60.1° |
| C27 | C26 | H13 | H14 | 119.1° | 120.0° |
| C26 | C27 | H15 | H16 | 118.5° | 120.0° |
| C26 | C25 | S24 | H11 | 120.5° | 120.0° |
| C26 | C25 | S24 | H12 | 120.5° | 119.9° |
| C26 | C25 | S24 | C23 | 75.8° | 180.0° |
| C26 | C25 | H11 | H12 | 118.5° | 120.0° |
| C25 | C26 | H13 | H14 | 119.1° | 120.0° |
| C25 | C26 | C27 | H15 | 58.2° | 60.0° |
| C25 | C26 | C27 | H16 | 60.8° | 60.0° |
| C11 | C12 | C14 | CL1 | 178.9° | 179.9° |
| C11 | C12 | C14 | C15 | 178.4° | 180.0° |
| C12 | C14 | C15 | N16 | 121.5° | 130.8° |
| C12 | C14 | C15 | N17 | 59.7° | 48.9° |
| C14 | C12 | C11 | H3 | 176.0° | 179.9° |
| C15 | C14 | C12 | CL1 | 2.7° | 0.1° |
| C14 | C15 | N16 | N17 | 178.9° | 179.7° |
| C14 | C15 | N16 | C23 | 178.5° | 180.0° |
| C14 | C15 | N17 | C18 | 179.0° | 179.9° |
| C25 | S24 | C23 | N16 | 17.2° | 180.0° |
| C25 | S24 | C23 | N22 | 167.6° | 0.0° |
| S24 | C25 | H11 | H12 | 118.5° | 120.0° |
| S24 | C25 | C26 | H13 | 169.3° | 60.0° |
| S24 | C25 | C26 | H14 | 49.9° | 60.0° |
| CL1 | C12 | C11 | H3 | 5.1° | 0.0° |
| C15 | N16 | C23 | S24 | 178.0° | 180.0° |
| C15 | N16 | C23 | N22 | 3.1° | 0.1° |
| N16 | C15 | N17 | C18 | 0.2° | 0.3° |
| C23 | N16 | C15 | N17 | 0.3° | 0.3° |
| N16 | C23 | S24 | N22 | 175.1° | 180.0° |
| N16 | C23 | N22 | C18 | 5.2° | 0.3° |
| C15 | N17 | C18 | N22 | 2.0° | 0.1° |
| C15 | N17 | C18 | N19 | 177.2° | 180.0° |
| S24 | C23 | N22 | C18 | 179.6° | 179.7° |
| C23 | S24 | C25 | H11 | 163.7° | 60.0° |
| C23 | S24 | C25 | H12 | 44.7° | 60.0° |
| C23 | N22 | C18 | N17 | 4.7° | 0.3° |
| C23 | N22 | C18 | N19 | 179.7° | 179.8° |
| N17 | C18 | N22 | N19 | 175.1° | 179.9° |
| N17 | C18 | N19 | H9 | 0.0° | 0.1° |
| N17 | C18 | N19 | H10 | 120.0° | 179.9° |
| N22 | C18 | N19 | H9 | 175.2° | 180.0° |
| N22 | C18 | N19 | H10 | 64.8° | 0.0° |
| C18 | N19 | H9 | H10 | 120.0° | 180.0° |
| H1 | C5 | C6 | H2 | 2.0° | 0.0° |
| H2 | C6 | C7 | H4 | 0.7° | 0.1° |
| H11 | C25 | C26 | H13 | 70.2° | 180.0° |
| H11 | C25 | C26 | H14 | 170.4° | 60.0° |
| H12 | C25 | C26 | H13 | 48.8° | 59.9° |
| H12 | C25 | C26 | H14 | 70.6° | 180.0° |
| H13 | C26 | C27 | H15 | 178.5° | 180.0° |
| H13 | C26 | C27 | H16 | 59.5° | 60.0° |
| H14 | C26 | C27 | H15 | 62.1° | 60.0° |
| H14 | C26 | C27 | H16 | 178.9° | 180.0° |
