1GR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | O02 | sing | 1.36Å | 1.36Å | |
| C13 | C12 | sing | 1.48Å | 1.35Å | |
| C10 | C11 | doub | 1.40Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.35Å | Aromatic |
| C12 | N02 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C05 | sing | 1.41Å | 1.37Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| N02 | N01 | sing | 1.40Å | 1.15Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C05 | N01 | sing | 1.37Å | 1.36Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N01 | C04 | sing | 1.46Å | 1.49Å | |
| C08 | C06 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.44Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C07 | F02 | sing | 1.40Å | 1.35Å | |
| C07 | F03 | sing | 1.40Å | 1.34Å | |
| C07 | F01 | sing | 1.40Å | 1.32Å | |
| 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 | C15 | 120.2° | 119.9° |
| O01 | C16 | C17 | 119.1° | 119.9° |
| C16 | O01 | H15 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.7° | 120.2° |
| C16 | C15 | C14 | 120.5° | 120.2° |
| C16 | C15 | H14 | 119.7° | 119.9° |
| C16 | C17 | C18 | 118.2° | 120.1° |
| C16 | C17 | H16 | 120.9° | 119.9° |
| C15 | C14 | C13 | 119.5° | 119.9° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C14 | C15 | H14 | 119.7° | 119.9° |
| C17 | C18 | C13 | 123.1° | 119.8° |
| C17 | C18 | O02 | 118.2° | 120.1° |
| C18 | C17 | H16 | 120.9° | 120.0° |
| C14 | C13 | C18 | 118.0° | 119.8° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C13 | C14 | H13 | 120.2° | 120.0° |
| C13 | C18 | O02 | 118.7° | 120.0° |
| C18 | C13 | C12 | 121.4° | 120.1° |
| C18 | O02 | H17 | 109.5° | 114.0° |
| C13 | C12 | C11 | 131.3° | 126.2° |
| C13 | C12 | N02 | 123.6° | 126.2° |
| C11 | C10 | C09 | 120.1° | 119.8° |
| C10 | C11 | C12 | 131.7° | 133.9° |
| C10 | C11 | C05 | 121.9° | 119.8° |
| C11 | C10 | H12 | 120.0° | 120.1° |
| C10 | C09 | C08 | 118.7° | 120.6° |
| C10 | C09 | H11 | 120.7° | 119.7° |
| C09 | C10 | H12 | 120.0° | 120.1° |
| C11 | C12 | N02 | 105.1° | 107.5° |
| C12 | C11 | C05 | 106.4° | 106.3° |
| C12 | N02 | N01 | 112.9° | 110.0° |
| C11 | C05 | N01 | 103.9° | 106.9° |
| C11 | C05 | C06 | 121.3° | 119.4° |
| C09 | C08 | C06 | 120.4° | 120.6° |
| C09 | C08 | H10 | 119.8° | 119.7° |
| C08 | C09 | H11 | 120.6° | 119.7° |
| N02 | N01 | C05 | 111.7° | 109.2° |
| N02 | N01 | C04 | 115.7° | 125.4° |
| C01 | C02 | C04 | 109.0° | 109.5° |
| C01 | C02 | C03 | 106.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.8° | 109.5° |
| N01 | C05 | C06 | 134.8° | 133.7° |
| C05 | N01 | C04 | 132.6° | 125.4° |
| C05 | C06 | C08 | 117.6° | 119.7° |
| C05 | C06 | C07 | 124.1° | 120.1° |
| N01 | C04 | C02 | 114.7° | 109.5° |
| N01 | C04 | H8 | 108.2° | 109.5° |
| N01 | C04 | H9 | 108.1° | 109.5° |
| C08 | C06 | C07 | 118.3° | 120.2° |
| C06 | C08 | H10 | 119.8° | 119.7° |
| C06 | C07 | F02 | 117.6° | 109.4° |
| C06 | C07 | F03 | 111.6° | 109.5° |
| C06 | C07 | F01 | 109.7° | 109.5° |
| C04 | C02 | C03 | 112.0° | 109.5° |
| C04 | C02 | H4 | 109.8° | 109.4° |
| C02 | C04 | H8 | 108.1° | 109.4° |
| C02 | C04 | H9 | 108.2° | 109.5° |
| C03 | C02 | H4 | 109.8° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| F02 | C07 | F03 | 103.1° | 109.5° |
| F02 | C07 | F01 | 106.2° | 109.4° |
| F03 | C07 | F01 | 108.0° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C16 | C15 | C17 | 179.6° | 179.9° |
| O01 | C16 | C15 | C14 | 179.7° | 180.0° |
| O01 | C16 | C17 | C18 | 179.9° | 179.7° |
| O01 | C16 | C15 | H14 | 0.3° | 0.0° |
| O01 | C16 | C17 | H16 | 0.1° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 180.0° |
| C15 | C16 | O01 | H15 | 180.0° | 90.0° |
| C15 | C16 | C17 | H16 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C17 | C18 | H16 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.5° | 0.6° |
| C16 | C17 | C18 | O02 | 179.8° | 180.0° |
| C17 | C16 | C15 | H14 | 179.9° | 179.9° |
| C17 | C16 | O01 | H15 | 0.4° | 90.1° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C15 | C14 | C13 | C12 | 178.1° | 180.0° |
| C17 | C18 | C13 | C14 | 0.4° | 0.6° |
| C17 | C18 | C13 | O02 | 179.8° | 179.4° |
| C17 | C18 | C13 | C12 | 178.4° | 179.7° |
| C17 | C18 | O02 | H17 | 180.0° | 90.0° |
| C14 | C13 | C18 | C12 | 177.9° | 179.7° |
| C14 | C13 | C18 | O02 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 28.3° | 46.6° |
| C14 | C13 | C12 | N02 | 155.9° | 133.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C18 | C13 | C12 | C11 | 149.6° | 133.1° |
| C18 | C13 | C12 | N02 | 26.2° | 47.0° |
| C18 | C13 | C14 | H13 | 179.8° | 179.7° |
| C13 | C18 | C17 | H16 | 179.5° | 179.7° |
| C13 | C18 | O02 | H17 | 0.2° | 90.6° |
| O02 | C18 | C13 | C12 | 1.9° | 0.3° |
| O02 | C18 | C17 | H16 | 0.2° | 0.3° |
| C13 | C12 | C11 | C10 | 3.4° | 0.2° |
| C13 | C12 | C11 | N02 | 176.4° | 179.9° |
| C13 | C12 | C11 | C05 | 177.9° | 179.9° |
| C13 | C12 | N02 | N01 | 178.2° | 180.0° |
| C12 | C13 | C14 | H13 | 1.9° | 0.0° |
| C11 | C10 | C09 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C05 | 178.7° | 179.7° |
| C10 | C11 | C12 | N02 | 179.8° | 179.8° |
| C11 | C10 | C09 | C08 | 0.2° | 0.1° |
| C10 | C11 | C05 | N01 | 180.0° | 180.0° |
| C10 | C11 | C05 | C06 | 0.6° | 0.1° |
| C11 | C10 | C09 | H11 | 179.7° | 179.9° |
| C09 | C10 | C11 | C12 | 178.9° | 179.8° |
| C09 | C10 | C11 | C05 | 0.4° | 0.1° |
| C10 | C09 | C08 | H11 | 180.0° | 180.0° |
| C10 | C09 | C08 | C06 | 0.3° | 0.1° |
| C10 | C09 | C08 | H10 | 179.7° | 179.9° |
| C11 | C12 | N02 | N01 | 1.4° | 0.1° |
| C12 | C11 | C05 | N01 | 1.2° | 0.2° |
| C12 | C11 | C05 | C06 | 179.4° | 179.9° |
| C12 | C11 | C10 | H12 | 1.1° | 0.3° |
| N02 | C12 | C11 | C05 | 1.6° | 0.1° |
| C12 | N02 | N01 | C05 | 0.7° | 0.2° |
| C12 | N02 | N01 | C04 | 178.9° | 180.0° |
| C11 | C05 | N01 | N02 | 0.4° | 0.3° |
| C11 | C05 | N01 | C06 | 179.2° | 179.9° |
| C11 | C05 | N01 | C04 | 179.8° | 180.0° |
| C11 | C05 | C06 | C08 | 0.6° | 0.1° |
| C11 | C05 | C06 | C07 | 179.6° | 179.9° |
| C05 | C11 | C10 | H12 | 179.5° | 180.0° |
| C09 | C08 | C06 | C05 | 0.4° | 0.1° |
| C09 | C08 | C06 | H10 | 180.0° | 180.0° |
| C09 | C08 | C06 | C07 | 179.8° | 180.0° |
| C08 | C09 | C10 | H12 | 179.7° | 180.0° |
| N02 | N01 | C05 | C04 | 179.4° | 179.7° |
| N02 | N01 | C05 | C06 | 179.6° | 179.8° |
| N02 | N01 | C04 | C02 | 92.5° | 83.4° |
| N02 | N01 | C04 | H8 | 146.8° | 156.7° |
| N02 | N01 | C04 | H9 | 28.3° | 36.6° |
| C01 | C02 | C04 | N01 | 53.2° | 65.5° |
| C01 | C02 | C04 | C03 | 117.5° | 120.0° |
| C01 | C02 | C04 | H4 | 120.3° | 120.0° |
| C01 | C02 | C03 | H4 | 118.8° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 180.0° | 60.0° |
| C01 | C02 | C03 | H6 | 60.0° | 180.0° |
| C01 | C02 | C03 | H7 | 60.0° | 60.0° |
| C01 | C02 | C04 | H8 | 174.0° | 174.4° |
| C01 | C02 | C04 | H9 | 67.6° | 54.5° |
| N01 | C05 | C06 | C08 | 179.7° | 180.0° |
| N01 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | N01 | C04 | C02 | 87.0° | 96.3° |
| C05 | N01 | C04 | H8 | 33.8° | 23.6° |
| C05 | N01 | C04 | H9 | 152.2° | 143.7° |
| C06 | C05 | N01 | C04 | 1.0° | 0.1° |
| C05 | C06 | C08 | C07 | 179.8° | 180.0° |
| C05 | C06 | C07 | F02 | 64.9° | 174.3° |
| C05 | C06 | C07 | F03 | 176.2° | 54.3° |
| C05 | C06 | C07 | F01 | 56.5° | 65.7° |
| C05 | C06 | C08 | H10 | 179.5° | 179.9° |
| N01 | C04 | C02 | H8 | 120.8° | 120.0° |
| N01 | C04 | C02 | H9 | 120.8° | 120.0° |
| N01 | C04 | C02 | C03 | 170.7° | 174.5° |
| N01 | C04 | C02 | H4 | 67.1° | 54.5° |
| N01 | C04 | H8 | H9 | 117.6° | 120.0° |
| C08 | C06 | C07 | F02 | 114.8° | 5.7° |
| C08 | C06 | C07 | F03 | 4.1° | 125.6° |
| C08 | C06 | C07 | F01 | 123.8° | 114.3° |
| C06 | C08 | C09 | H11 | 179.7° | 180.0° |
| C06 | C07 | F02 | F03 | 123.3° | 120.0° |
| C06 | C07 | F02 | F01 | 123.2° | 120.0° |
| C06 | C07 | F03 | F01 | 120.6° | 120.1° |
| C07 | C06 | C08 | H10 | 0.3° | 0.0° |
| C04 | C02 | C03 | H4 | 122.2° | 120.0° |
| C04 | C02 | C01 | H1 | 180.0° | 54.6° |
| C04 | C02 | C01 | H2 | 60.0° | 174.6° |
| C04 | C02 | C01 | H3 | 60.0° | 65.4° |
| C04 | C02 | C03 | H5 | 61.0° | 60.0° |
| C04 | C02 | C03 | H6 | 59.0° | 60.0° |
| C04 | C02 | C03 | H7 | 179.0° | 180.0° |
| C02 | C04 | H8 | H9 | 117.6° | 120.0° |
| C03 | C02 | C01 | H1 | 59.0° | 65.4° |
| C03 | C02 | C01 | H2 | 61.0° | 54.6° |
| C03 | C02 | C01 | H3 | 179.0° | 174.6° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C02 | C03 | H5 | H7 | 120.0° | 120.1° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| C03 | C02 | C04 | H8 | 68.5° | 54.4° |
| C03 | C02 | C04 | H9 | 49.9° | 65.5° |
| F02 | C07 | F03 | F01 | 112.2° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | C02 | H4 | 59.7° | 174.6° |
| H2 | C01 | C02 | H4 | 179.7° | 65.4° |
| H3 | C01 | C02 | H4 | 60.3° | 54.6° |
| H4 | C02 | C03 | H5 | 61.2° | 180.0° |
| H4 | C02 | C03 | H6 | 178.7° | 60.0° |
| H4 | C02 | C03 | H7 | 58.8° | 60.0° |
| H4 | C02 | C04 | H8 | 53.7° | 65.6° |
| H4 | C02 | C04 | H9 | 172.1° | 174.5° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H10 | C08 | C09 | H11 | 0.3° | 0.0° |
| H11 | C09 | C10 | H12 | 0.3° | 0.0° |
| H13 | C14 | C15 | H14 | 0.0° | 0.0° |
