1GS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | O02 | sing | 1.36Å | 1.37Å | |
| C18 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.35Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C12 | N01 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.34Å | Aromatic |
| C04 | N01 | sing | 1.47Å | 1.50Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.41Å | 1.35Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.41Å | Aromatic |
| N01 | N02 | sing | 1.40Å | 1.15Å | Aromatic |
| C11 | C05 | sing | 1.47Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.41Å | Aromatic |
| N02 | C05 | doub | 1.32Å | 1.33Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
| C08 | C06 | doub | 1.36Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.43Å | |
| F02 | C07 | sing | 1.40Å | 1.35Å | |
| C07 | F03 | sing | 1.40Å | 1.35Å | |
| C07 | F01 | sing | 1.40Å | 1.33Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| O02 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C16 | C17 | 119.6° | 119.9° |
| O01 | C16 | C15 | 119.3° | 119.9° |
| C16 | O01 | H15 | 109.5° | 114.0° |
| C17 | C16 | C15 | 121.1° | 120.3° |
| C16 | C17 | C18 | 118.4° | 120.0° |
| C16 | C17 | H16 | 120.8° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.2° |
| C16 | C15 | H14 | 119.7° | 119.9° |
| C17 | C18 | O02 | 119.8° | 120.1° |
| C17 | C18 | C13 | 120.8° | 119.8° |
| C18 | C17 | H16 | 120.8° | 120.0° |
| C15 | C14 | C13 | 119.0° | 120.0° |
| C15 | C14 | H13 | 120.5° | 120.0° |
| C14 | C15 | H14 | 119.7° | 119.9° |
| O02 | C18 | C13 | 119.4° | 120.1° |
| C18 | O02 | H17 | 109.5° | 114.0° |
| C18 | C13 | C14 | 120.1° | 119.7° |
| C18 | C13 | C12 | 122.0° | 120.1° |
| C14 | C13 | C12 | 117.9° | 120.2° |
| C13 | C14 | H13 | 120.5° | 120.1° |
| C13 | C12 | N01 | 126.4° | 126.3° |
| C13 | C12 | C11 | 125.9° | 126.2° |
| C03 | C02 | C04 | 110.1° | 109.5° |
| C03 | C02 | C01 | 107.5° | 109.5° |
| C03 | C02 | H4 | 110.2° | 109.4° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.4° | 109.5° |
| N01 | C12 | C11 | 107.8° | 107.5° |
| C12 | N01 | C04 | 127.7° | 125.1° |
| C12 | N01 | N02 | 108.8° | 109.9° |
| C12 | C11 | C10 | 134.4° | 134.8° |
| C12 | C11 | C05 | 104.3° | 106.3° |
| N01 | C04 | C02 | 114.3° | 109.4° |
| C04 | N01 | N02 | 123.5° | 125.1° |
| N01 | C04 | H8 | 108.2° | 109.5° |
| N01 | C04 | H9 | 108.3° | 109.5° |
| C04 | C02 | C01 | 108.5° | 109.5° |
| C04 | C02 | H4 | 110.3° | 109.5° |
| C02 | C04 | H8 | 108.3° | 109.4° |
| C02 | C04 | H9 | 108.3° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 110.3° | 109.5° |
| C11 | C10 | C09 | 120.1° | 119.6° |
| C10 | C11 | C05 | 121.4° | 118.9° |
| C11 | C10 | H12 | 120.0° | 120.2° |
| C10 | C09 | C08 | 118.3° | 121.7° |
| C10 | C09 | H11 | 120.9° | 119.2° |
| C09 | C10 | H12 | 119.9° | 120.2° |
| N01 | N02 | C05 | 114.3° | 109.3° |
| C11 | C05 | N02 | 104.8° | 107.0° |
| C11 | C05 | C06 | 122.6° | 118.5° |
| C09 | C08 | C06 | 120.1° | 121.7° |
| C09 | C08 | H10 | 119.9° | 119.2° |
| C08 | C09 | H11 | 120.8° | 119.2° |
| N02 | C05 | C06 | 132.6° | 134.5° |
| C05 | C06 | C08 | 117.5° | 119.6° |
| C05 | C06 | C07 | 120.9° | 120.2° |
| C08 | C06 | C07 | 121.6° | 120.2° |
| C06 | C08 | H10 | 119.9° | 119.1° |
| C06 | C07 | F02 | 115.3° | 109.5° |
| C06 | C07 | F03 | 110.4° | 109.5° |
| C06 | C07 | F01 | 110.5° | 109.4° |
| F02 | C07 | F03 | 105.4° | 109.5° |
| F02 | C07 | F01 | 106.8° | 109.5° |
| F03 | C07 | F01 | 108.1° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.4° | 109.4° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C16 | C17 | C15 | 179.9° | 179.7° |
| O01 | C16 | C17 | C18 | 179.9° | 180.0° |
| O01 | C16 | C15 | C14 | 179.9° | 179.8° |
| O01 | C16 | C15 | H14 | 0.2° | 0.3° |
| O01 | C16 | C17 | H16 | 0.0° | 0.3° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C17 | C18 | O02 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.2° | 0.6° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | O01 | H15 | 180.0° | 90.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C16 | C15 | C14 | H13 | 179.8° | 180.0° |
| C15 | C16 | O01 | H15 | 0.1° | 89.7° |
| C15 | C16 | C17 | H16 | 179.8° | 180.0° |
| C17 | C18 | O02 | C13 | 179.8° | 179.4° |
| C17 | C18 | C13 | C14 | 0.0° | 0.6° |
| C17 | C18 | C13 | C12 | 179.7° | 179.7° |
| C17 | C18 | O02 | H17 | 180.0° | 90.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.9° | 180.0° |
| O02 | C18 | C13 | C14 | 179.8° | 180.0° |
| O02 | C18 | C13 | C12 | 0.1° | 0.3° |
| O02 | C18 | C17 | H16 | 0.0° | 0.3° |
| C18 | C13 | C14 | C12 | 179.7° | 179.7° |
| C18 | C13 | C12 | N01 | 57.8° | 95.0° |
| C18 | C13 | C12 | C11 | 123.0° | 85.1° |
| C18 | C13 | C14 | H13 | 179.8° | 179.8° |
| C13 | C18 | C17 | H16 | 179.8° | 179.7° |
| C13 | C18 | O02 | H17 | 0.2° | 90.6° |
| C14 | C13 | C12 | N01 | 121.9° | 85.3° |
| C14 | C13 | C12 | C11 | 57.3° | 94.5° |
| C13 | C14 | C15 | H14 | 179.8° | 180.0° |
| C13 | C12 | N01 | C11 | 179.3° | 179.9° |
| C13 | C12 | N01 | C04 | 1.1° | 0.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | N01 | N02 | 179.8° | 179.7° |
| C13 | C12 | C11 | C05 | 179.7° | 179.8° |
| C12 | C13 | C14 | H13 | 0.1° | 0.1° |
| C03 | C02 | C04 | N01 | 68.7° | 174.5° |
| C03 | C02 | C04 | C01 | 117.4° | 120.0° |
| C03 | C02 | C04 | H4 | 121.8° | 120.0° |
| C03 | C02 | C01 | H4 | 120.1° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 66.0° |
| C03 | C02 | C01 | H2 | 60.0° | 54.0° |
| C03 | C02 | C01 | H3 | 60.0° | 174.0° |
| C02 | C03 | H5 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C03 | C02 | C04 | H8 | 52.0° | 54.5° |
| C03 | C02 | C04 | H9 | 170.6° | 65.5° |
| C12 | N01 | C04 | N02 | 179.0° | 179.7° |
| C12 | N01 | C04 | C02 | 144.0° | 93.2° |
| N01 | C12 | C11 | C10 | 179.6° | 179.8° |
| N01 | C12 | C11 | C05 | 0.4° | 0.4° |
| C12 | N01 | N02 | C05 | 0.5° | 0.3° |
| C12 | N01 | C04 | H8 | 23.3° | 26.8° |
| C12 | N01 | C04 | H9 | 95.3° | 146.8° |
| C11 | C12 | N01 | C04 | 179.7° | 179.8° |
| C12 | C11 | C10 | C05 | 180.0° | 179.8° |
| C12 | C11 | C10 | C09 | 179.9° | 179.7° |
| C11 | C12 | N01 | N02 | 0.5° | 0.4° |
| C12 | C11 | C05 | N02 | 0.1° | 0.2° |
| C12 | C11 | C05 | C06 | 179.9° | 179.8° |
| C12 | C11 | C10 | H12 | 0.1° | 0.2° |
| N01 | C04 | C02 | H8 | 120.7° | 120.0° |
| N01 | C04 | C02 | H9 | 120.7° | 120.1° |
| N01 | C04 | C02 | C01 | 173.9° | 65.5° |
| C04 | N01 | N02 | C05 | 179.6° | 180.0° |
| N01 | C04 | C02 | H4 | 53.1° | 54.5° |
| N01 | C04 | H8 | H9 | 117.8° | 120.1° |
| C04 | C02 | C01 | H4 | 120.9° | 120.0° |
| C02 | C04 | N01 | N02 | 35.0° | 86.6° |
| C04 | C02 | C01 | H1 | 61.0° | 54.0° |
| C04 | C02 | C01 | H2 | 179.0° | 174.1° |
| C04 | C02 | C01 | H3 | 59.0° | 65.9° |
| C04 | C02 | C03 | H5 | 180.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 60.0° |
| C04 | C02 | C03 | H7 | 60.0° | 180.0° |
| C02 | C04 | H8 | H9 | 117.8° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 62.0° | 60.1° |
| C01 | C02 | C03 | H6 | 178.0° | 180.0° |
| C01 | C02 | C03 | H7 | 58.0° | 60.0° |
| C01 | C02 | C04 | H8 | 65.3° | 174.5° |
| C01 | C02 | C04 | H9 | 53.3° | 54.5° |
| C11 | C10 | C09 | H12 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C05 | N02 | 179.9° | 180.0° |
| C10 | C11 | C05 | C06 | 0.1° | 0.1° |
| C11 | C10 | C09 | H11 | 179.9° | 179.9° |
| C09 | C10 | C11 | C05 | 0.1° | 0.1° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | C06 | 0.1° | 0.1° |
| C10 | C09 | C08 | H10 | 179.9° | 180.0° |
| N01 | N02 | C05 | C11 | 0.2° | 0.0° |
| N01 | N02 | C05 | C06 | 179.5° | 180.0° |
| N02 | N01 | C04 | H8 | 155.7° | 153.5° |
| N02 | N01 | C04 | H9 | 85.7° | 33.5° |
| C11 | C05 | N02 | C06 | 179.7° | 179.9° |
| C11 | C05 | C06 | C08 | 0.3° | 0.0° |
| C11 | C05 | C06 | C07 | 179.9° | 179.9° |
| C05 | C11 | C10 | H12 | 179.9° | 180.0° |
| C09 | C08 | C06 | C05 | 0.2° | 0.1° |
| C09 | C08 | C06 | H10 | 180.0° | 179.9° |
| C09 | C08 | C06 | C07 | 180.0° | 180.0° |
| C08 | C09 | C10 | H12 | 179.9° | 179.9° |
| N02 | C05 | C06 | C08 | 179.9° | 179.9° |
| N02 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C06 | C08 | C07 | 179.8° | 180.0° |
| C05 | C06 | C07 | F02 | 54.2° | 60.0° |
| C05 | C06 | C07 | F03 | 65.1° | 180.0° |
| C05 | C06 | C07 | F01 | 175.4° | 60.0° |
| C05 | C06 | C08 | H10 | 179.8° | 180.0° |
| C08 | C06 | C07 | F02 | 125.6° | 120.0° |
| C08 | C06 | C07 | F03 | 115.1° | 0.0° |
| C08 | C06 | C07 | F01 | 4.4° | 120.1° |
| C06 | C08 | C09 | H11 | 179.9° | 180.0° |
| C06 | C07 | F02 | F03 | 122.0° | 120.0° |
| C06 | C07 | F02 | F01 | 123.2° | 120.0° |
| C06 | C07 | F03 | F01 | 120.9° | 120.0° |
| C07 | C06 | C08 | H10 | 0.0° | 0.0° |
| F02 | C07 | F03 | F01 | 113.9° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.9° | 174.0° |
| H2 | C01 | C02 | H4 | 60.1° | 65.9° |
| H3 | C01 | C02 | H4 | 179.9° | 54.1° |
| H4 | C02 | C03 | H5 | 58.2° | 180.0° |
| H4 | C02 | C03 | H6 | 61.8° | 60.0° |
| H4 | C02 | C03 | H7 | 178.2° | 60.0° |
| H4 | C02 | C04 | H8 | 173.8° | 65.5° |
| H4 | C02 | C04 | H9 | 67.6° | 174.5° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H10 | C08 | C09 | H11 | 0.1° | 0.0° |
| H11 | C09 | C10 | H12 | 0.1° | 0.0° |
| H13 | C14 | C15 | H14 | 0.2° | 0.0° |
