GRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | S18 | doub | 1.42Å | 1.51Å | |
| O21 | S18 | doub | 1.42Å | 1.50Å | |
| N19 | S18 | sing | 1.66Å | 1.57Å | |
| S18 | C2 | sing | 1.76Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| O22 | C1 | sing | 1.36Å | 1.37Å | |
| O22 | C23 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N7 | sing | 1.40Å | 1.31Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | CL1 | sing | 1.74Å | 1.73Å | |
| C8 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.51Å | 1.54Å | |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.08Å | 1.08Å | |
| C28 | H13 | sing | 1.08Å | 1.08Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S18 | O21 | 110.3° | 123.2° |
| O20 | S18 | N19 | 109.4° | 106.4° |
| O20 | S18 | C2 | 110.4° | 106.4° |
| O21 | S18 | N19 | 108.6° | 106.4° |
| O21 | S18 | C2 | 108.7° | 106.4° |
| N19 | S18 | C2 | 109.3° | 107.2° |
| S18 | N19 | H14 | 109.5° | 120.0° |
| S18 | N19 | H15 | 109.5° | 120.0° |
| S18 | C2 | C3 | 118.0° | 120.0° |
| S18 | C2 | C1 | 122.5° | 120.0° |
| C3 | C2 | C1 | 119.5° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H1 | 119.7° | 120.0° |
| C2 | C1 | O22 | 121.9° | 120.0° |
| C2 | C1 | C6 | 118.8° | 120.0° |
| C1 | O22 | C23 | 107.3° | 117.9° |
| O22 | C1 | C6 | 119.3° | 120.0° |
| O22 | C23 | C28 | 121.7° | 120.0° |
| O22 | C23 | C24 | 118.5° | 120.1° |
| C3 | C4 | N7 | 118.7° | 120.0° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C23 | C28 | C27 | 118.8° | 120.0° |
| C28 | C23 | C24 | 119.8° | 119.9° |
| C23 | C28 | H13 | 120.6° | 120.0° |
| C28 | C27 | C26 | 121.0° | 120.0° |
| C28 | C27 | H12 | 119.5° | 120.0° |
| C27 | C28 | H13 | 120.6° | 120.0° |
| C1 | C6 | C5 | 122.0° | 120.0° |
| C1 | C6 | H16 | 119.0° | 120.0° |
| C23 | C24 | C25 | 121.4° | 119.9° |
| C23 | C24 | H10 | 119.3° | 120.0° |
| C27 | C26 | C25 | 119.4° | 120.1° |
| C27 | C26 | H11 | 120.3° | 119.9° |
| C26 | C27 | H12 | 119.5° | 120.0° |
| N7 | C4 | C5 | 120.4° | 120.0° |
| C4 | N7 | C8 | 125.9° | 120.0° |
| C4 | N7 | H18 | 117.0° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H17 | 120.8° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H5 | 119.8° | 120.0° |
| C13 | C14 | H6 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C15 | C14 | H6 | 120.2° | 120.0° |
| C14 | C15 | H7 | 119.8° | 120.0° |
| C24 | C25 | C26 | 119.6° | 120.0° |
| C24 | C25 | CL1 | 115.3° | 120.0° |
| C25 | C24 | H10 | 119.3° | 120.0° |
| C5 | C6 | H16 | 119.0° | 120.0° |
| C6 | C5 | H17 | 120.8° | 120.0° |
| N7 | C8 | C10 | 115.1° | 120.0° |
| N7 | C8 | O9 | 125.4° | 120.0° |
| C8 | N7 | H18 | 117.1° | 119.9° |
| C13 | C12 | C10 | 118.9° | 119.9° |
| C13 | C12 | C17 | 119.7° | 120.0° |
| C12 | C13 | H5 | 119.9° | 120.1° |
| C26 | C25 | CL1 | 125.1° | 120.0° |
| C25 | C26 | H11 | 120.3° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H7 | 119.8° | 120.0° |
| C15 | C16 | H8 | 120.0° | 120.0° |
| C10 | C8 | O9 | 119.5° | 120.0° |
| C8 | C10 | C12 | 105.2° | 109.5° |
| C8 | C10 | C11 | 106.8° | 109.5° |
| C8 | C10 | H19 | 110.3° | 109.4° |
| C10 | C12 | C17 | 121.1° | 120.1° |
| C12 | C10 | C11 | 114.4° | 109.5° |
| C12 | C10 | H19 | 110.0° | 109.4° |
| C12 | C17 | C16 | 119.9° | 120.0° |
| C12 | C17 | H9 | 120.1° | 120.0° |
| C17 | C16 | H8 | 120.0° | 120.0° |
| C16 | C17 | H9 | 120.0° | 120.0° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C11 | C10 | H19 | 110.0° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.4° | 109.4° |
| H14 | N19 | H15 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S18 | O21 | N19 | 120.0° | 122.9° |
| O20 | S18 | O21 | C2 | 121.2° | 122.9° |
| O20 | S18 | N19 | C2 | 121.0° | 113.5° |
| O20 | S18 | C2 | C3 | 79.4° | 131.5° |
| O20 | S18 | C2 | C1 | 101.0° | 48.6° |
| O20 | S18 | N19 | H14 | 180.0° | 113.5° |
| O20 | S18 | N19 | H15 | 60.0° | 66.5° |
| O21 | S18 | N19 | C2 | 118.5° | 113.5° |
| O21 | S18 | C2 | C3 | 41.8° | 1.4° |
| O21 | S18 | C2 | C1 | 137.8° | 178.5° |
| O21 | S18 | N19 | H14 | 59.5° | 113.6° |
| O21 | S18 | N19 | H15 | 60.5° | 66.4° |
| N19 | S18 | C2 | C3 | 160.2° | 115.0° |
| N19 | S18 | C2 | C1 | 19.4° | 64.9° |
| S18 | N19 | H14 | H15 | 120.0° | 180.0° |
| S18 | C2 | C3 | C1 | 179.6° | 179.9° |
| S18 | C2 | C1 | O22 | 0.8° | 0.2° |
| S18 | C2 | C3 | C4 | 178.0° | 180.0° |
| S18 | C2 | C1 | C6 | 179.7° | 180.0° |
| S18 | C2 | C3 | H1 | 2.0° | 0.1° |
| C2 | S18 | N19 | H14 | 59.0° | 0.0° |
| C2 | S18 | N19 | H15 | 179.0° | 180.0° |
| C3 | C2 | C1 | O22 | 178.8° | 179.7° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C2 | C3 | C4 | N7 | 178.1° | 180.0° |
| C2 | C3 | C4 | C5 | 4.4° | 0.0° |
| C2 | C1 | O22 | C6 | 179.5° | 179.8° |
| C2 | C1 | O22 | C23 | 135.9° | 175.0° |
| C1 | C2 | C3 | C4 | 2.4° | 0.1° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | H1 | 177.6° | 180.0° |
| C2 | C1 | C6 | H16 | 179.1° | 180.0° |
| C1 | O22 | C23 | C28 | 94.8° | 104.8° |
| C1 | O22 | C23 | C24 | 83.9° | 75.6° |
| O22 | C1 | C6 | C5 | 178.6° | 179.8° |
| O22 | C1 | C6 | H16 | 1.4° | 0.3° |
| O22 | C23 | C28 | C24 | 178.7° | 179.6° |
| O22 | C23 | C28 | C27 | 178.9° | 179.7° |
| C23 | O22 | C1 | C6 | 43.6° | 4.8° |
| O22 | C23 | C24 | C25 | 178.8° | 179.7° |
| O22 | C23 | C24 | H10 | 1.2° | 0.3° |
| O22 | C23 | C28 | H13 | 1.1° | 0.4° |
| C3 | C4 | N7 | C5 | 173.7° | 180.0° |
| C3 | C4 | C5 | C6 | 4.5° | 0.1° |
| C3 | C4 | N7 | C8 | 144.9° | 35.1° |
| C3 | C4 | C5 | H17 | 175.6° | 180.0° |
| C3 | C4 | N7 | H18 | 35.1° | 144.8° |
| C23 | C28 | C27 | H13 | 180.0° | 179.9° |
| C23 | C28 | C27 | C26 | 0.0° | 0.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.0° |
| C28 | C23 | C24 | H10 | 179.9° | 180.0° |
| C23 | C28 | C27 | H12 | 180.0° | 180.0° |
| C27 | C28 | C23 | C24 | 0.2° | 0.1° |
| C28 | C27 | C26 | H12 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.3° | 0.0° |
| C28 | C27 | C26 | H11 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 2.8° | 0.1° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | H17 | 177.3° | 179.9° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | CL1 | 179.9° | 180.0° |
| C24 | C23 | C28 | H13 | 179.8° | 180.0° |
| C27 | C26 | C25 | C24 | 0.4° | 0.1° |
| C27 | C26 | C25 | H11 | 180.0° | 179.9° |
| C27 | C26 | C25 | CL1 | 179.7° | 180.0° |
| C26 | C27 | C28 | H13 | 180.0° | 180.0° |
| N7 | C4 | C5 | C6 | 178.1° | 179.9° |
| C4 | N7 | C8 | H18 | 180.0° | 179.9° |
| C4 | N7 | C8 | C10 | 172.6° | 175.6° |
| C4 | N7 | C8 | O9 | 4.6° | 4.3° |
| N7 | C4 | C3 | H1 | 1.9° | 0.0° |
| N7 | C4 | C5 | H17 | 1.9° | 0.1° |
| C4 | C5 | C6 | H17 | 180.0° | 179.9° |
| C5 | C4 | N7 | C8 | 41.3° | 144.9° |
| C5 | C4 | C3 | H1 | 175.6° | 179.9° |
| C4 | C5 | C6 | H16 | 177.2° | 179.9° |
| C5 | C4 | N7 | H18 | 138.7° | 35.2° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C13 | C12 | C10 | 177.4° | 180.0° |
| C14 | C13 | C12 | C17 | 2.8° | 0.2° |
| C13 | C14 | C15 | H7 | 179.5° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H5 | 179.1° | 180.0° |
| C14 | C15 | C16 | H8 | 179.9° | 180.0° |
| C24 | C25 | C26 | CL1 | 179.9° | 179.9° |
| C24 | C25 | C26 | H11 | 179.6° | 180.0° |
| N7 | C8 | C10 | O9 | 177.4° | 179.9° |
| N7 | C8 | C10 | C12 | 25.7° | 180.0° |
| N7 | C8 | C10 | C11 | 147.6° | 59.9° |
| N7 | C8 | C10 | H19 | 92.9° | 60.1° |
| C13 | C12 | C10 | C8 | 99.2° | 60.3° |
| C13 | C12 | C10 | C17 | 174.6° | 179.8° |
| C13 | C12 | C17 | C16 | 3.2° | 0.4° |
| C13 | C12 | C10 | C11 | 144.0° | 59.8° |
| C12 | C13 | C14 | H6 | 179.1° | 180.0° |
| C13 | C12 | C17 | H9 | 176.8° | 179.8° |
| C13 | C12 | C10 | H19 | 19.6° | 179.8° |
| C26 | C25 | C24 | H10 | 179.8° | 180.0° |
| C25 | C26 | C27 | H12 | 179.7° | 180.0° |
| C15 | C16 | C17 | C12 | 1.8° | 0.4° |
| C15 | C16 | C17 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | H6 | 179.4° | 179.9° |
| C15 | C16 | C17 | H9 | 178.2° | 179.8° |
| CL1 | C25 | C24 | H10 | 0.1° | 0.0° |
| CL1 | C25 | C26 | H11 | 0.2° | 0.1° |
| C8 | C10 | C12 | C11 | 116.8° | 120.1° |
| C8 | C10 | C12 | H19 | 118.8° | 119.9° |
| C8 | C10 | C12 | C17 | 75.3° | 119.9° |
| C8 | C10 | C11 | H19 | 119.7° | 120.0° |
| C8 | C10 | C11 | H2 | 180.0° | 60.0° |
| C8 | C10 | C11 | H3 | 60.0° | 180.0° |
| C8 | C10 | C11 | H4 | 60.0° | 60.0° |
| C10 | C8 | N7 | H18 | 7.4° | 4.5° |
| O9 | C8 | C10 | C12 | 151.6° | 0.1° |
| O9 | C8 | C10 | C11 | 29.7° | 120.0° |
| O9 | C8 | N7 | H18 | 175.4° | 175.7° |
| O9 | C8 | C10 | H19 | 89.8° | 120.1° |
| C10 | C12 | C17 | C16 | 177.7° | 179.8° |
| C12 | C10 | C11 | H19 | 124.4° | 119.9° |
| C12 | C10 | C11 | H2 | 64.1° | 179.9° |
| C12 | C10 | C11 | H3 | 55.9° | 59.9° |
| C12 | C10 | C11 | H4 | 175.9° | 60.1° |
| C10 | C12 | C13 | H5 | 2.6° | 0.1° |
| C10 | C12 | C17 | H9 | 2.3° | 0.1° |
| C12 | C17 | C16 | H9 | 180.0° | 179.8° |
| C17 | C12 | C10 | C11 | 41.5° | 120.0° |
| C17 | C12 | C13 | H5 | 177.3° | 179.7° |
| C12 | C17 | C16 | H8 | 178.2° | 179.7° |
| C17 | C12 | C10 | H19 | 165.9° | 0.0° |
| C17 | C16 | C15 | H7 | 179.9° | 179.8° |
| C10 | C11 | H2 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| H2 | C11 | H3 | H4 | 120.0° | 120.0° |
| H2 | C11 | C10 | H19 | 60.3° | 60.0° |
| H3 | C11 | C10 | H19 | 179.7° | 60.0° |
| H4 | C11 | C10 | H19 | 59.7° | 180.0° |
| H5 | C13 | C14 | H6 | 0.9° | 0.0° |
| H6 | C14 | C15 | H7 | 0.6° | 0.0° |
| H7 | C15 | C16 | H8 | 0.1° | 0.1° |
| H8 | C16 | C17 | H9 | 1.8° | 0.1° |
| H11 | C26 | C27 | H12 | 0.3° | 0.1° |
| H12 | C27 | C28 | H13 | 0.0° | 0.0° |
| H16 | C6 | C5 | H17 | 2.7° | 0.1° |
