GWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.39Å | |
| C2 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | N8 | sing | 1.39Å | 1.40Å | |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C23 | sing | 1.48Å | 1.48Å | |
| O7 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | N18 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | F17 | sing | 1.35Å | 1.34Å | |
| N18 | N19 | sing | 1.40Å | 1.36Å | |
| N18 | N22 | sing | 1.40Å | 1.35Å | |
| N19 | C20 | sing | 1.40Å | 1.34Å | |
| C20 | C21 | doub | 1.32Å | 1.39Å | |
| C21 | N22 | sing | 1.40Å | 1.33Å | |
| C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.44Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | S29 | sing | 1.76Å | 1.76Å | |
| C26 | C27 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| S29 | C30 | sing | 1.81Å | 1.77Å | |
| S29 | O31 | doub | 1.42Å | 1.45Å | |
| S29 | O32 | doub | 1.42Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.7° | 119.1° |
| C2 | C1 | O7 | 116.7° | 120.4° |
| C1 | C2 | N3 | 121.9° | 120.8° |
| C1 | C2 | N8 | 120.1° | 119.6° |
| C6 | C1 | O7 | 126.6° | 120.5° |
| C1 | C6 | C5 | 123.0° | 118.4° |
| C1 | C6 | H6 | 118.5° | 120.8° |
| C1 | O7 | C9 | 122.8° | 117.0° |
| N3 | C2 | N8 | 117.9° | 119.6° |
| C2 | N3 | C4 | 118.9° | 121.8° |
| C2 | N8 | HN8 | 109.5° | 120.0° |
| C2 | N8 | HN8A | 109.5° | 120.0° |
| N3 | C4 | C5 | 124.6° | 120.8° |
| N3 | C4 | H4 | 117.7° | 119.6° |
| C4 | C5 | C6 | 114.8° | 119.1° |
| C4 | C5 | C23 | 122.9° | 120.4° |
| C5 | C4 | H4 | 117.7° | 119.6° |
| C6 | C5 | C23 | 122.3° | 120.5° |
| C5 | C6 | H6 | 118.5° | 120.8° |
| C5 | C23 | C24 | 120.9° | 120.1° |
| C5 | C23 | C28 | 121.7° | 120.1° |
| O7 | C9 | C10 | 112.6° | 109.5° |
| O7 | C9 | C11 | 106.1° | 109.5° |
| O7 | C9 | H9 | 109.6° | 109.5° |
| C10 | C9 | C11 | 111.5° | 109.5° |
| C9 | C10 | C12 | 124.2° | 120.1° |
| C9 | C10 | C16 | 118.5° | 120.1° |
| C10 | C9 | H9 | 108.5° | 109.5° |
| C11 | C9 | H9 | 108.6° | 109.5° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H11A | 109.5° | 109.5° |
| C9 | C11 | H11B | 109.4° | 109.5° |
| C12 | C10 | C16 | 117.4° | 119.9° |
| C10 | C12 | C13 | 120.9° | 119.9° |
| C10 | C12 | N18 | 122.9° | 120.0° |
| C10 | C16 | C15 | 120.8° | 120.1° |
| C10 | C16 | H16 | 119.6° | 119.9° |
| C13 | C12 | N18 | 116.1° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C12 | N18 | N19 | 121.4° | 126.8° |
| C12 | N18 | N22 | 122.4° | 126.8° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 121.4° | 120.1° |
| C14 | C15 | F17 | 119.5° | 120.0° |
| C15 | C14 | H14 | 120.3° | 119.9° |
| C16 | C15 | F17 | 119.1° | 120.0° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| N19 | N18 | N22 | 116.2° | 106.4° |
| N18 | N19 | C20 | 101.9° | 107.5° |
| N18 | N19 | HN19 | 111.3° | 126.3° |
| N18 | N22 | C21 | 102.0° | 107.4° |
| N18 | N22 | HN22 | 111.3° | 126.3° |
| N19 | C20 | C21 | 109.8° | 109.3° |
| C20 | N19 | HN19 | 111.3° | 126.3° |
| N19 | C20 | H20 | 125.1° | 125.3° |
| C20 | C21 | N22 | 110.1° | 109.3° |
| C21 | C20 | H20 | 125.1° | 125.3° |
| C20 | C21 | H21 | 124.9° | 125.4° |
| N22 | C21 | H21 | 125.0° | 125.3° |
| C21 | N22 | HN22 | 111.3° | 126.3° |
| C24 | C23 | C28 | 117.3° | 119.8° |
| C23 | C24 | C25 | 121.0° | 119.9° |
| C23 | C24 | H24 | 119.5° | 120.1° |
| C23 | C28 | C27 | 121.6° | 119.9° |
| C23 | C28 | H28 | 119.2° | 120.1° |
| C24 | C25 | C26 | 121.2° | 120.1° |
| C24 | C25 | S29 | 118.4° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C26 | C25 | S29 | 120.4° | 119.9° |
| C25 | C26 | C27 | 119.1° | 120.3° |
| C25 | C26 | H26 | 120.5° | 119.9° |
| C25 | S29 | C30 | 106.8° | 104.5° |
| C25 | S29 | O31 | 108.1° | 104.3° |
| C25 | S29 | O32 | 105.4° | 104.3° |
| C26 | C27 | C28 | 119.7° | 120.1° |
| C27 | C26 | H26 | 120.4° | 119.8° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C28 | C27 | H27 | 120.2° | 119.9° |
| C27 | C28 | H28 | 119.2° | 120.1° |
| C30 | S29 | O31 | 106.8° | 110.5° |
| C30 | S29 | O32 | 108.6° | 110.5° |
| S29 | C30 | H30 | 109.5° | 109.5° |
| S29 | C30 | H30A | 109.4° | 109.5° |
| S29 | C30 | H30B | 109.5° | 109.5° |
| O31 | S29 | O32 | 120.4° | 121.1° |
| HN8 | N8 | HN8A | 109.4° | 120.1° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H30 | C30 | H30A | 109.4° | 109.4° |
| H30 | C30 | H30B | 109.4° | 109.4° |
| H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 180.0° | 179.7° |
| C1 | C2 | N3 | N8 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | O7 | C9 | 179.9° | 174.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C1 | C2 | N8 | HN8 | 180.0° | 0.0° |
| C1 | C2 | N8 | HN8A | 60.0° | 180.0° |
| C6 | C1 | C2 | N3 | 0.0° | 0.1° |
| C6 | C1 | C2 | N8 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C23 | 179.6° | 179.9° |
| C6 | C1 | O7 | C9 | 0.1° | 5.5° |
| O7 | C1 | C2 | N3 | 180.0° | 179.7° |
| O7 | C1 | C2 | N8 | 0.0° | 0.3° |
| O7 | C1 | C6 | C5 | 179.9° | 179.8° |
| C1 | O7 | C9 | C10 | 73.9° | 151.7° |
| C1 | O7 | C9 | C11 | 163.9° | 88.3° |
| O7 | C1 | C6 | H6 | 0.1° | 0.3° |
| C1 | O7 | C9 | H9 | 46.9° | 31.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| N3 | C2 | N8 | HN8 | 0.0° | 180.0° |
| N3 | C2 | N8 | HN8A | 120.0° | 0.0° |
| N8 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N8 | HN8 | HN8A | 120.0° | 180.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | C23 | 179.7° | 180.0° |
| C4 | C5 | C6 | C23 | 179.8° | 180.0° |
| C4 | C5 | C23 | C24 | 29.1° | 0.0° |
| C4 | C5 | C23 | C28 | 150.7° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C6 | C5 | C23 | C24 | 151.2° | 180.0° |
| C6 | C5 | C23 | C28 | 29.0° | 0.3° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C23 | C24 | C28 | 179.8° | 179.7° |
| C5 | C23 | C24 | C25 | 179.8° | 180.0° |
| C5 | C23 | C28 | C27 | 179.9° | 179.7° |
| C23 | C5 | C4 | H4 | 0.3° | 0.0° |
| C23 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | C23 | C24 | H24 | 0.2° | 0.0° |
| C5 | C23 | C28 | H28 | 0.1° | 0.0° |
| O7 | C9 | C10 | C11 | 119.1° | 120.0° |
| O7 | C9 | C10 | H9 | 121.4° | 120.0° |
| O7 | C9 | C11 | H9 | 117.7° | 120.0° |
| O7 | C9 | C10 | C12 | 128.6° | 157.0° |
| O7 | C9 | C10 | C16 | 51.1° | 22.7° |
| O7 | C9 | C11 | H11 | 180.0° | 60.0° |
| O7 | C9 | C11 | H11A | 60.0° | 180.0° |
| O7 | C9 | C11 | H11B | 60.0° | 60.0° |
| C10 | C9 | C11 | H9 | 119.5° | 120.0° |
| C9 | C10 | C12 | C16 | 179.7° | 179.7° |
| C9 | C10 | C12 | C13 | 179.7° | 180.0° |
| C9 | C10 | C12 | N18 | 0.3° | 0.0° |
| C9 | C10 | C16 | C15 | 179.7° | 179.7° |
| C10 | C9 | C11 | H11 | 57.1° | 180.0° |
| C10 | C9 | C11 | H11A | 62.8° | 60.0° |
| C10 | C9 | C11 | H11B | 177.2° | 60.0° |
| C9 | C10 | C16 | H16 | 0.3° | 0.1° |
| C11 | C9 | C10 | C12 | 112.4° | 83.0° |
| C11 | C9 | C10 | C16 | 68.0° | 97.3° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| C10 | C12 | C13 | N18 | 180.0° | 180.0° |
| C10 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C10 | C16 | C15 | 0.0° | 0.5° |
| C10 | C12 | N18 | N19 | 115.8° | 44.5° |
| C10 | C12 | N18 | N22 | 64.3° | 135.9° |
| C12 | C10 | C9 | H9 | 7.1° | 37.0° |
| C10 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C10 | C16 | H16 | 180.0° | 179.7° |
| C16 | C10 | C12 | C13 | 0.0° | 0.2° |
| C16 | C10 | C12 | N18 | 179.9° | 179.8° |
| C10 | C16 | C15 | C14 | 0.0° | 0.6° |
| C10 | C16 | C15 | H16 | 180.0° | 179.8° |
| C10 | C16 | C15 | F17 | 180.0° | 179.7° |
| C16 | C10 | C9 | H9 | 172.5° | 142.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | N18 | N19 | 64.1° | 135.6° |
| C13 | C12 | N18 | N22 | 115.7° | 44.1° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| N18 | C12 | C13 | C14 | 179.9° | 180.0° |
| C12 | N18 | N19 | N22 | 179.8° | 179.7° |
| C12 | N18 | N19 | C20 | 179.9° | 180.0° |
| C12 | N18 | N22 | C21 | 179.9° | 179.9° |
| N18 | C12 | C13 | H13 | 0.1° | 0.0° |
| C12 | N18 | N19 | HN19 | 61.3° | 0.0° |
| C12 | N18 | N22 | HN22 | 61.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C13 | C14 | C15 | F17 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 179.9° | 179.7° |
| C15 | C14 | C13 | H13 | 179.9° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 179.6° |
| C16 | C15 | C14 | H14 | 180.0° | 179.7° |
| F17 | C15 | C14 | H14 | 0.0° | 0.0° |
| F17 | C15 | C16 | H16 | 0.1° | 0.1° |
| N18 | N19 | C20 | HN19 | 118.8° | 180.0° |
| N18 | N19 | C20 | C21 | 0.1° | 0.0° |
| N19 | N18 | N22 | C21 | 0.1° | 0.4° |
| N18 | N19 | C20 | H20 | 180.0° | 180.0° |
| N19 | N18 | N22 | HN22 | 118.8° | 179.7° |
| N22 | N18 | N19 | C20 | 0.1° | 0.3° |
| N18 | N22 | C21 | C20 | 0.0° | 0.4° |
| N18 | N22 | C21 | HN22 | 118.8° | 179.9° |
| N22 | N18 | N19 | HN19 | 118.9° | 179.7° |
| N18 | N22 | C21 | H21 | 180.0° | 179.8° |
| N19 | C20 | C21 | H20 | 180.0° | 179.9° |
| N19 | C20 | C21 | N22 | 0.0° | 0.2° |
| N19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | N22 | H21 | 180.0° | 179.8° |
| C21 | C20 | N19 | HN19 | 118.9° | 180.0° |
| C20 | C21 | N22 | HN22 | 118.8° | 179.7° |
| N22 | C21 | C20 | H20 | 180.0° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | S29 | 179.5° | 180.0° |
| C24 | C23 | C28 | C27 | 0.1° | 0.6° |
| C24 | C23 | C28 | H28 | 179.9° | 179.7° |
| C28 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C28 | C27 | C26 | 0.1° | 0.6° |
| C23 | C28 | C27 | H28 | 180.0° | 179.7° |
| C28 | C23 | C24 | H24 | 180.0° | 179.7° |
| C23 | C28 | C27 | H27 | 179.9° | 179.7° |
| C24 | C25 | C26 | S29 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C24 | C25 | S29 | C30 | 136.1° | 90.0° |
| C24 | C25 | S29 | O31 | 21.4° | 153.9° |
| C24 | C25 | S29 | O32 | 108.5° | 26.0° |
| C24 | C25 | C26 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.3° |
| C26 | C25 | S29 | C30 | 44.4° | 90.0° |
| C26 | C25 | S29 | O31 | 159.0° | 26.0° |
| C26 | C25 | S29 | O32 | 71.0° | 153.9° |
| C26 | C25 | C24 | H24 | 180.0° | 180.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| S29 | C25 | C26 | C27 | 179.6° | 179.9° |
| C25 | S29 | C30 | O31 | 115.5° | 111.7° |
| C25 | S29 | C30 | O32 | 113.3° | 111.6° |
| C25 | S29 | O31 | O32 | 121.1° | 116.8° |
| S29 | C25 | C24 | H24 | 0.5° | 0.0° |
| S29 | C25 | C26 | H26 | 0.4° | 0.0° |
| C25 | S29 | C30 | H30 | 180.0° | 60.0° |
| C25 | S29 | C30 | H30A | 60.0° | 180.0° |
| C25 | S29 | C30 | H30B | 60.0° | 60.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 179.9° | 179.7° |
| C28 | C27 | C26 | H26 | 179.9° | 179.7° |
| C30 | S29 | O31 | O32 | 124.3° | 131.5° |
| S29 | C30 | H30 | H30A | 120.0° | 120.0° |
| S29 | C30 | H30 | H30B | 120.0° | 120.0° |
| S29 | C30 | H30A | H30B | 120.0° | 120.0° |
| O31 | S29 | C30 | H30 | 64.5° | 51.6° |
| O31 | S29 | C30 | H30A | 175.5° | 68.3° |
| O31 | S29 | C30 | H30B | 55.5° | 171.6° |
| O32 | S29 | C30 | H30 | 66.7° | 171.6° |
| O32 | S29 | C30 | H30A | 53.3° | 68.4° |
| O32 | S29 | C30 | H30B | 173.3° | 51.6° |
| H9 | C9 | C11 | H11 | 62.4° | 60.0° |
| H9 | C9 | C11 | H11A | 177.7° | 60.0° |
| H9 | C9 | C11 | H11B | 57.7° | NaN° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| HN19 | N19 | C20 | H20 | 61.2° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | N22 | HN22 | 61.2° | 0.1° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
| H27 | C27 | C28 | H28 | 0.1° | 0.0° |
| H30 | C30 | H30A | H30B | 120.0° | 120.0° |
