G3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.48Å | 1.53Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | S12 | sing | 1.81Å | 1.82Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| S12 | C13 | sing | 1.76Å | 1.82Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C10 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.51Å | Aromatic |
| C15 | C22 | sing | 1.47Å | 1.44Å | |
| C16 | N19 | sing | 1.40Å | 1.65Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C22 | O23 | doub | 1.21Å | 1.18Å | |
| C22 | C20 | sing | 1.50Å | 1.29Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| N19 | C20 | sing | 1.34Å | 1.35Å | |
| N19 | C24 | sing | 1.47Å | 1.45Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| O01 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 120.2° | 120.0° |
| O03 | C02 | C04 | 120.2° | 120.0° |
| O01 | C02 | C04 | 119.6° | 120.0° |
| C02 | O01 | H23 | 109.5° | 117.0° |
| C02 | C04 | C05 | 120.3° | 120.2° |
| C02 | C04 | C09 | 119.6° | 120.2° |
| C06 | C05 | C04 | 119.9° | 119.9° |
| C05 | C06 | C07 | 120.0° | 120.1° |
| C06 | C05 | H11 | 120.1° | 120.1° |
| C05 | C06 | H12 | 120.0° | 119.9° |
| C05 | C04 | C09 | 120.1° | 119.7° |
| C04 | C05 | H11 | 120.1° | 120.0° |
| C06 | C07 | C08 | 120.1° | 120.3° |
| C06 | C07 | C10 | 120.2° | 119.8° |
| C07 | C06 | H12 | 120.0° | 119.9° |
| C04 | C09 | C08 | 119.9° | 119.9° |
| C04 | C09 | H14 | 120.1° | 120.1° |
| S12 | C11 | C10 | 111.5° | 109.5° |
| C11 | S12 | C13 | 111.4° | 103.0° |
| S12 | C11 | H15 | 109.0° | 109.5° |
| S12 | C11 | H16 | 109.0° | 109.5° |
| C11 | C10 | C07 | 110.4° | 109.5° |
| C11 | C10 | H1 | 109.3° | 109.5° |
| C11 | C10 | H2 | 109.3° | 109.5° |
| C10 | C11 | H15 | 108.9° | 109.4° |
| C10 | C11 | H16 | 109.0° | 109.5° |
| S12 | C13 | C18 | 118.4° | 120.1° |
| S12 | C13 | C14 | 121.0° | 120.0° |
| C08 | C07 | C10 | 119.7° | 119.9° |
| C07 | C08 | C09 | 120.0° | 120.1° |
| C07 | C08 | H13 | 120.0° | 119.9° |
| C07 | C10 | H1 | 109.3° | 109.4° |
| C07 | C10 | H2 | 109.2° | 109.5° |
| C09 | C08 | H13 | 120.0° | 119.9° |
| C08 | C09 | H14 | 120.1° | 120.0° |
| C18 | C13 | C14 | 120.6° | 119.9° |
| C13 | C18 | C17 | 120.4° | 120.6° |
| C13 | C18 | H18 | 119.8° | 119.6° |
| C13 | C14 | C15 | 119.4° | 119.6° |
| C13 | C14 | H17 | 120.3° | 120.2° |
| C18 | C17 | C16 | 119.7° | 120.4° |
| C18 | C17 | H3 | 120.2° | 119.8° |
| C17 | C18 | H18 | 119.8° | 119.7° |
| C14 | C15 | C16 | 119.6° | 120.4° |
| C14 | C15 | C22 | 137.9° | 133.0° |
| C15 | C14 | H17 | 120.3° | 120.2° |
| C17 | C16 | C15 | 120.3° | 119.1° |
| C17 | C16 | N19 | 136.0° | 131.3° |
| C16 | C17 | H3 | 120.1° | 119.8° |
| C16 | C15 | C22 | 102.5° | 106.7° |
| C15 | C16 | N19 | 103.7° | 109.5° |
| C15 | C22 | O23 | 122.5° | 127.6° |
| C15 | C22 | C20 | 115.7° | 104.9° |
| C16 | N19 | C20 | 103.1° | 111.4° |
| C16 | N19 | C24 | 127.6° | 124.3° |
| C28 | C27 | C26 | 109.9° | 109.4° |
| C27 | C28 | H8 | 109.5° | 109.5° |
| C27 | C28 | H9 | 109.5° | 109.4° |
| C27 | C28 | H10 | 109.4° | 109.5° |
| C28 | C27 | H21 | 109.4° | 109.4° |
| C28 | C27 | H22 | 109.4° | 109.4° |
| O23 | C22 | C20 | 121.8° | 127.6° |
| C22 | C20 | N19 | 114.9° | 107.5° |
| C22 | C20 | O21 | 122.3° | 126.2° |
| C24 | C25 | C26 | 108.8° | 109.5° |
| C25 | C24 | N19 | 108.8° | 109.5° |
| C25 | C24 | H4 | 109.6° | 109.5° |
| C25 | C24 | H5 | 109.6° | 109.4° |
| C24 | C25 | H19 | 109.6° | 109.4° |
| C24 | C25 | H20 | 109.6° | 109.5° |
| C25 | C26 | C27 | 110.0° | 109.4° |
| C25 | C26 | H6 | 109.3° | 109.5° |
| C25 | C26 | H7 | 109.3° | 109.5° |
| C26 | C25 | H19 | 109.6° | 109.5° |
| C26 | C25 | H20 | 109.7° | 109.5° |
| C20 | N19 | C24 | 129.3° | 124.3° |
| N19 | C20 | O21 | 122.7° | 126.2° |
| N19 | C24 | H4 | 109.6° | 109.5° |
| N19 | C24 | H5 | 109.7° | 109.5° |
| C27 | C26 | H6 | 109.3° | 109.5° |
| C27 | C26 | H7 | 109.3° | 109.5° |
| C26 | C27 | H21 | 109.4° | 109.5° |
| C26 | C27 | H22 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.4° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.6° | 179.9° |
| O03 | C02 | C04 | C05 | 38.0° | 179.8° |
| O03 | C02 | C04 | C09 | 142.4° | 0.1° |
| O03 | C02 | O01 | H23 | 0.0° | 0.1° |
| O01 | C02 | C04 | C05 | 141.6° | 0.4° |
| O01 | C02 | C04 | C09 | 38.0° | 180.0° |
| C02 | C04 | C05 | C06 | 179.8° | 179.9° |
| C02 | C04 | C05 | C09 | 179.5° | 179.6° |
| C02 | C04 | C09 | C08 | 179.9° | 179.8° |
| C02 | C04 | C05 | H11 | 0.1° | 0.1° |
| C02 | C04 | C09 | H14 | 0.1° | 0.0° |
| C04 | C02 | O01 | H23 | 179.6° | 179.9° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C05 | C06 | C07 | H12 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.3° | 0.3° |
| C05 | C06 | C07 | C08 | 0.3° | 0.1° |
| C05 | C06 | C07 | C10 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.1° |
| C05 | C04 | C09 | C08 | 0.3° | 0.6° |
| C04 | C05 | C06 | H12 | 179.7° | 180.0° |
| C05 | C04 | C09 | H14 | 179.7° | 179.7° |
| C06 | C07 | C10 | C11 | 50.3° | 90.0° |
| C06 | C07 | C08 | C10 | 179.7° | 179.9° |
| C06 | C07 | C08 | C09 | 0.4° | 0.3° |
| C06 | C07 | C10 | H1 | 170.4° | 150.0° |
| C06 | C07 | C10 | H2 | 69.9° | 30.0° |
| C07 | C06 | C05 | H11 | 179.7° | 180.0° |
| C06 | C07 | C08 | H13 | 179.6° | 180.0° |
| C04 | C09 | C08 | C07 | 0.4° | 0.6° |
| C04 | C09 | C08 | H14 | 180.0° | 179.8° |
| C09 | C04 | C05 | H11 | 179.7° | 179.8° |
| C04 | C09 | C08 | H13 | 179.6° | 179.8° |
| S12 | C11 | C10 | H15 | 120.3° | 120.0° |
| S12 | C11 | C10 | H16 | 120.3° | 120.0° |
| S12 | C11 | C10 | C07 | 87.2° | 180.0° |
| C11 | S12 | C13 | C18 | 94.4° | 0.0° |
| C11 | S12 | C13 | C14 | 86.1° | 179.7° |
| S12 | C11 | C10 | H1 | 33.0° | 60.0° |
| S12 | C11 | C10 | H2 | 152.7° | 60.0° |
| S12 | C11 | H15 | H16 | 119.1° | 120.0° |
| C10 | C11 | S12 | C13 | 23.4° | 180.0° |
| C11 | C10 | C07 | C08 | 130.1° | 90.0° |
| C11 | C10 | C07 | H1 | 120.1° | 120.0° |
| C11 | C10 | C07 | H2 | 120.1° | 120.0° |
| C11 | C10 | H1 | H2 | 119.6° | 120.0° |
| C10 | C11 | H15 | H16 | 119.1° | 120.0° |
| S12 | C13 | C18 | C14 | 179.4° | 179.7° |
| S12 | C13 | C18 | C17 | 179.9° | 179.7° |
| S12 | C13 | C14 | C15 | 179.8° | 179.7° |
| C13 | S12 | C11 | H15 | 96.9° | 60.0° |
| C13 | S12 | C11 | H16 | 143.7° | 60.0° |
| S12 | C13 | C14 | H17 | 0.1° | 0.3° |
| S12 | C13 | C18 | H18 | 0.1° | 0.3° |
| C07 | C08 | C09 | H13 | 180.0° | 179.7° |
| C08 | C07 | C10 | H1 | 9.9° | 29.9° |
| C08 | C07 | C10 | H2 | 109.8° | 149.9° |
| C08 | C07 | C06 | H12 | 179.7° | 180.0° |
| C07 | C08 | C09 | H14 | 179.6° | 179.7° |
| C10 | C07 | C08 | C09 | 180.0° | 179.8° |
| C07 | C10 | H1 | H2 | 119.6° | 120.0° |
| C10 | C07 | C06 | H12 | 0.0° | 0.1° |
| C10 | C07 | C08 | H13 | 0.1° | 0.1° |
| C07 | C10 | C11 | H15 | 152.5° | 60.0° |
| C07 | C10 | C11 | H16 | 33.1° | 59.9° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C13 | C18 | C17 | H3 | 179.8° | 180.0° |
| C18 | C13 | C14 | H17 | 179.6° | 180.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.1° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | C22 | 180.0° | 180.0° |
| C14 | C13 | C18 | H18 | 179.5° | 180.0° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | N19 | 179.8° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | C22 | 179.9° | 180.0° |
| C14 | C15 | C16 | N19 | 179.9° | 180.0° |
| C14 | C15 | C22 | O23 | 0.4° | 0.1° |
| C14 | C15 | C22 | C20 | 179.9° | 180.0° |
| C17 | C16 | C15 | N19 | 179.8° | 179.9° |
| C17 | C16 | C15 | C22 | 179.8° | 180.0° |
| C17 | C16 | N19 | C20 | 179.9° | 180.0° |
| C17 | C16 | N19 | C24 | 0.4° | 0.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C16 | C15 | C22 | O23 | 179.7° | 179.9° |
| C16 | C15 | C22 | C20 | 0.2° | 0.0° |
| C15 | C16 | N19 | C20 | 0.2° | 0.0° |
| C15 | C16 | N19 | C24 | 179.9° | 179.9° |
| C15 | C16 | C17 | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | H17 | 179.8° | 179.9° |
| C22 | C15 | C16 | N19 | 0.0° | 0.0° |
| C15 | C22 | O23 | C20 | 179.5° | 179.9° |
| C15 | C22 | C20 | N19 | 0.4° | 0.0° |
| C15 | C22 | C20 | O21 | 179.9° | 180.0° |
| C22 | C15 | C14 | H17 | 0.0° | 0.1° |
| C16 | N19 | C20 | C22 | 0.3° | 0.0° |
| C16 | N19 | C24 | C25 | 68.5° | 90.0° |
| C16 | N19 | C20 | C24 | 179.7° | 180.0° |
| C16 | N19 | C20 | O21 | 179.9° | 180.0° |
| N19 | C16 | C17 | H3 | 0.2° | 0.1° |
| C16 | N19 | C24 | H4 | 51.4° | 30.0° |
| C16 | N19 | C24 | H5 | 171.6° | 150.0° |
| C28 | C27 | C26 | C25 | 57.9° | 180.0° |
| C28 | C27 | C26 | H21 | 120.1° | 120.0° |
| C28 | C27 | C26 | H22 | 120.0° | 119.9° |
| C28 | C27 | C26 | H6 | 178.0° | 60.0° |
| C28 | C27 | C26 | H7 | 62.2° | 60.0° |
| C27 | C28 | H8 | H9 | 120.0° | 120.0° |
| C27 | C28 | H8 | H10 | 120.0° | 120.0° |
| C27 | C28 | H9 | H10 | 120.0° | 120.0° |
| C28 | C27 | H21 | H22 | 119.8° | 120.0° |
| O23 | C22 | C20 | N19 | 179.9° | 179.9° |
| O23 | C22 | C20 | O21 | 0.3° | 0.1° |
| C22 | C20 | N19 | O21 | 179.7° | 180.0° |
| C22 | C20 | N19 | C24 | 180.0° | 179.9° |
| C24 | C25 | C26 | H19 | 119.9° | 119.9° |
| C24 | C25 | C26 | H20 | 119.9° | 120.1° |
| C25 | C24 | N19 | C20 | 111.9° | 90.0° |
| C25 | C24 | N19 | H4 | 119.9° | 120.0° |
| C25 | C24 | N19 | H5 | 119.9° | 119.9° |
| C24 | C25 | C26 | C27 | 164.6° | 180.0° |
| C25 | C24 | H4 | H5 | 120.3° | 120.0° |
| C24 | C25 | C26 | H6 | 44.5° | 60.1° |
| C24 | C25 | C26 | H7 | 75.3° | 59.9° |
| C24 | C25 | H19 | H20 | 120.3° | 120.0° |
| C26 | C25 | C24 | N19 | 173.8° | 180.0° |
| C25 | C26 | C27 | H6 | 120.1° | 120.0° |
| C25 | C26 | C27 | H7 | 120.1° | 120.0° |
| C26 | C25 | C24 | H4 | 66.3° | 60.0° |
| C26 | C25 | C24 | H5 | 53.9° | 60.1° |
| C25 | C26 | H6 | H7 | 119.8° | 120.0° |
| C26 | C25 | H19 | H20 | 120.3° | 120.0° |
| C25 | C26 | C27 | H21 | 178.0° | 60.1° |
| C25 | C26 | C27 | H22 | 62.1° | 60.0° |
| C20 | N19 | C24 | H4 | 128.2° | 150.0° |
| C20 | N19 | C24 | H5 | 8.0° | 29.9° |
| C24 | N19 | C20 | O21 | 0.2° | 0.0° |
| N19 | C24 | H4 | H5 | 120.3° | 120.0° |
| N19 | C24 | C25 | H19 | 66.3° | 60.0° |
| N19 | C24 | C25 | H20 | 53.8° | 60.0° |
| C27 | C26 | H6 | H7 | 119.7° | 120.0° |
| C26 | C27 | C28 | H8 | 180.0° | 60.0° |
| C26 | C27 | C28 | H9 | 60.0° | 60.0° |
| C26 | C27 | C28 | H10 | 60.0° | 180.0° |
| C27 | C26 | C25 | H19 | 75.5° | 60.0° |
| C27 | C26 | C25 | H20 | 44.7° | 60.0° |
| C26 | C27 | H21 | H22 | 119.8° | 120.1° |
| H1 | C10 | C11 | H15 | 87.4° | 179.9° |
| H1 | C10 | C11 | H16 | 153.2° | 60.0° |
| H2 | C10 | C11 | H15 | 32.4° | 60.0° |
| H2 | C10 | C11 | H16 | 87.0° | 180.0° |
| H3 | C17 | C18 | H18 | 0.2° | 0.0° |
| H4 | C24 | C25 | H19 | 53.6° | 60.0° |
| H4 | C24 | C25 | H20 | 173.7° | 180.0° |
| H5 | C24 | C25 | H19 | 173.8° | 180.0° |
| H5 | C24 | C25 | H20 | 66.1° | 60.0° |
| H6 | C26 | C25 | H19 | 164.4° | NaN° |
| H6 | C26 | C25 | H20 | 75.4° | 60.0° |
| H6 | C26 | C27 | H21 | 61.9° | 180.0° |
| H6 | C26 | C27 | H22 | 58.0° | 59.9° |
| H7 | C26 | C25 | H19 | 44.6° | 60.0° |
| H7 | C26 | C25 | H20 | 164.8° | 180.0° |
| H7 | C26 | C27 | H21 | 57.9° | 59.9° |
| H7 | C26 | C27 | H22 | 177.8° | 179.9° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H8 | C28 | C27 | H21 | 59.9° | 180.0° |
| H8 | C28 | C27 | H22 | 60.0° | 60.0° |
| H9 | C28 | C27 | H21 | 60.0° | 60.0° |
| H9 | C28 | C27 | H22 | 179.9° | 180.0° |
| H10 | C28 | C27 | H21 | 179.9° | 60.0° |
| H10 | C28 | C27 | H22 | 60.0° | 60.0° |
| H11 | C05 | C06 | H12 | 0.3° | 0.1° |
| H13 | C08 | C09 | H14 | 0.4° | 0.0° |
