GGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.53Å | 1.58Å | |
| C5 | N4 | sing | 1.46Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.55Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C7 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C10 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | O | sing | 1.36Å | 1.35Å | |
| C10 | C9 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C20 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.52Å | 1.52Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | F | sing | 1.34Å | 1.33Å | |
| C24 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | F25 | sing | 1.34Å | 1.33Å | |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| N | C | sing | 1.46Å | 1.42Å | |
| N | HN1 | sing | 0.99Å | 1.00Å | |
| N | HN2 | sing | 0.99Å | 1.00Å | |
| C | C19 | sing | 1.54Å | 1.54Å | |
| C | C3 | sing | 1.53Å | 1.53Å | |
| C | H | sing | 1.10Å | 1.10Å | |
| C3 | N4 | sing | 1.46Å | 1.48Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| N4 | C16 | sing | 1.39Å | 1.40Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O | C12 | sing | 1.44Å | 1.44Å | |
| C12 | O13 | sing | 1.44Å | 1.42Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| O13 | C14 | sing | 1.36Å | 1.36Å | |
| C16 | O17 | doub | 1.23Å | 1.21Å | |
| C16 | C18 | sing | 1.52Å | 1.57Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C19 | H19 | sing | 1.10Å | 1.10Å | |
| C27 | F28 | sing | 1.34Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N4 | 114.3° | 112.6° |
| C6 | C5 | H51 | 107.9° | 109.9° |
| C6 | C5 | H52 | 106.8° | 111.7° |
| C5 | C6 | C7 | 114.7° | 113.0° |
| C5 | C6 | H61 | 107.8° | 109.3° |
| C5 | C6 | H62 | 106.6° | 110.1° |
| N4 | C5 | H51 | 107.9° | 106.7° |
| N4 | C5 | H52 | 106.8° | 107.5° |
| C5 | N4 | C3 | 118.9° | 115.9° |
| C5 | N4 | C16 | 119.0° | 119.6° |
| H51 | C5 | H52 | 113.3° | 108.2° |
| C7 | C6 | H61 | 107.7° | 108.5° |
| C7 | C6 | H62 | 106.6° | 109.8° |
| C6 | C7 | C15 | 118.7° | 119.2° |
| C6 | C7 | C8 | 122.2° | 119.1° |
| H61 | C6 | H62 | 113.6° | 105.9° |
| C15 | C7 | C8 | 119.2° | 121.7° |
| C7 | C15 | C14 | 119.8° | 117.1° |
| C7 | C15 | H15 | 120.1° | 121.9° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.0° | 120.6° |
| C9 | C8 | H8 | 120.1° | 119.3° |
| C8 | C9 | C10 | 117.7° | 117.7° |
| C8 | C9 | H9 | 121.2° | 120.8° |
| C14 | C10 | O | 111.8° | 112.3° |
| C14 | C10 | C9 | 121.8° | 121.8° |
| C10 | C14 | C15 | 121.6° | 121.7° |
| C10 | C14 | O13 | 111.7° | 112.4° |
| O | C10 | C9 | 126.4° | 125.9° |
| C10 | O | C12 | 102.2° | 101.0° |
| C10 | C9 | H9 | 121.1° | 121.5° |
| C14 | C15 | H15 | 120.1° | 121.0° |
| C15 | C14 | O13 | 126.7° | 125.9° |
| C27 | C20 | C19 | 120.2° | 119.9° |
| C27 | C20 | C21 | 117.7° | 120.4° |
| C20 | C27 | C26 | 123.7° | 119.8° |
| C20 | C27 | F28 | 119.6° | 120.6° |
| C19 | C20 | C21 | 122.1° | 119.7° |
| C20 | C19 | C | 109.5° | 114.4° |
| C20 | C19 | C18 | 116.2° | 110.1° |
| C20 | C19 | H19 | 105.4° | 105.9° |
| C20 | C21 | C22 | 118.9° | 119.8° |
| C20 | C21 | H21 | 120.6° | 120.7° |
| C22 | C21 | H21 | 120.5° | 119.5° |
| C21 | C22 | C24 | 122.0° | 120.0° |
| C21 | C22 | F | 117.2° | 120.0° |
| C24 | C22 | F | 120.8° | 120.0° |
| C22 | C24 | C26 | 121.5° | 120.0° |
| C22 | C24 | F25 | 121.2° | 120.0° |
| C26 | C24 | F25 | 117.3° | 120.0° |
| C24 | C26 | C27 | 116.2° | 120.0° |
| C24 | C26 | H26 | 121.9° | 119.9° |
| C27 | C26 | H26 | 121.9° | 120.0° |
| C26 | C27 | F28 | 116.7° | 119.6° |
| C | N | HN1 | 109.5° | 117.8° |
| C | N | HN2 | 109.5° | 117.8° |
| N | C | C19 | 110.3° | 112.1° |
| N | C | C3 | 112.4° | 108.4° |
| N | C | H | 107.3° | 108.2° |
| HN1 | N | HN2 | 109.4° | 122.9° |
| C19 | C | C3 | 110.7° | 108.5° |
| C19 | C | H | 109.1° | 109.7° |
| C | C19 | C18 | 111.3° | 108.5° |
| C | C19 | H19 | 110.9° | 109.1° |
| C3 | C | H | 106.9° | 109.9° |
| C | C3 | N4 | 113.7° | 114.3° |
| C | C3 | H31 | 108.1° | 109.7° |
| C | C3 | H32 | 107.1° | 110.9° |
| N4 | C3 | H31 | 108.1° | 107.9° |
| N4 | C3 | H32 | 107.1° | 106.3° |
| C3 | N4 | C16 | 122.0° | 123.4° |
| H31 | C3 | H32 | 112.9° | 107.6° |
| N4 | C16 | O17 | 124.3° | 124.1° |
| N4 | C16 | C18 | 117.0° | 116.8° |
| O | C12 | O13 | 112.0° | 113.3° |
| O | C12 | H121 | 108.6° | 108.7° |
| O | C12 | H122 | 108.1° | 108.7° |
| O13 | C12 | H121 | 108.7° | 108.7° |
| O13 | C12 | H122 | 108.1° | 108.7° |
| C12 | O13 | C14 | 102.2° | 101.0° |
| H121 | C12 | H122 | 111.4° | 108.8° |
| O17 | C16 | C18 | 118.7° | 118.9° |
| C16 | C18 | C19 | 115.1° | 115.1° |
| C16 | C18 | H181 | 107.6° | 106.9° |
| C16 | C18 | H182 | 106.3° | 107.7° |
| C19 | C18 | H181 | 107.7° | 110.3° |
| C19 | C18 | H182 | 106.4° | 109.4° |
| C18 | C19 | H19 | 103.2° | 108.7° |
| H181 | C18 | H182 | 114.0° | 107.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N4 | H51 | 120.0° | 120.7° |
| C6 | C5 | N4 | H52 | 117.9° | 123.5° |
| C6 | C5 | H51 | H52 | 118.0° | 122.2° |
| C5 | C6 | C7 | H61 | 120.0° | 121.4° |
| C5 | C6 | C7 | H62 | 117.7° | 123.3° |
| C5 | C6 | H61 | H62 | 117.9° | 118.6° |
| C5 | C6 | C7 | C15 | 88.3° | 90.0° |
| C5 | C6 | C7 | C8 | 90.9° | 89.9° |
| C6 | C5 | N4 | C3 | 80.0° | 78.9° |
| C6 | C5 | N4 | C16 | 98.0° | 89.3° |
| N4 | C5 | H51 | H52 | 118.0° | 115.4° |
| N4 | C5 | C6 | C7 | 174.0° | 178.8° |
| N4 | C5 | C6 | H61 | 54.0° | 57.9° |
| N4 | C5 | C6 | H62 | 68.3° | 58.0° |
| C5 | N4 | C3 | C | 144.7° | 163.7° |
| C5 | N4 | C3 | C16 | 178.0° | 167.7° |
| C5 | N4 | C3 | H31 | 95.3° | 41.4° |
| C5 | N4 | C3 | H32 | 26.6° | 73.7° |
| C5 | N4 | C16 | O17 | 22.7° | 0.7° |
| C5 | N4 | C16 | C18 | 157.5° | 175.8° |
| H51 | C5 | C6 | C7 | 66.0° | 60.0° |
| H51 | C5 | C6 | H61 | 174.0° | 60.9° |
| H51 | C5 | C6 | H62 | 51.6° | 176.9° |
| H51 | C5 | N4 | C3 | 39.9° | 41.8° |
| H51 | C5 | N4 | C16 | 142.0° | 150.0° |
| H52 | C5 | C6 | C7 | 56.1° | 60.0° |
| H52 | C5 | C6 | H61 | 63.9° | 179.0° |
| H52 | C5 | C6 | H62 | 173.8° | 63.1° |
| H52 | C5 | N4 | C3 | 162.1° | 157.7° |
| H52 | C5 | N4 | C16 | 19.9° | 34.1° |
| C7 | C6 | H61 | H62 | 117.8° | 117.8° |
| C6 | C7 | C15 | C8 | 179.2° | 179.9° |
| C6 | C7 | C8 | C9 | 179.5° | 179.9° |
| C6 | C7 | C8 | H8 | 0.5° | 0.0° |
| C6 | C7 | C15 | C14 | 179.9° | 179.9° |
| C6 | C7 | C15 | H15 | 0.1° | 0.0° |
| H61 | C6 | C7 | C15 | 31.8° | 31.4° |
| H61 | C6 | C7 | C8 | 149.0° | 148.7° |
| H62 | C6 | C7 | C15 | 154.1° | 146.7° |
| H62 | C6 | C7 | C8 | 26.7° | 33.4° |
| C15 | C7 | C8 | C9 | 1.3° | 0.0° |
| C15 | C7 | C8 | H8 | 178.7° | 180.0° |
| C7 | C15 | C14 | C10 | 0.3° | 0.1° |
| C7 | C15 | C14 | H15 | 180.0° | 179.9° |
| C7 | C15 | C14 | O13 | 179.1° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.1° |
| C8 | C7 | C15 | C14 | 0.9° | 0.0° |
| C8 | C7 | C15 | H15 | 179.1° | 179.9° |
| C7 | C8 | C9 | H9 | 178.9° | 180.0° |
| C8 | C9 | C10 | C14 | 0.6° | 0.1° |
| C8 | C9 | C10 | O | 179.4° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| H8 | C8 | C9 | C10 | 178.9° | 180.0° |
| H8 | C8 | C9 | H9 | 1.1° | 0.0° |
| C14 | C10 | O | C9 | 178.9° | 179.8° |
| C10 | C14 | C15 | O13 | 178.8° | 179.9° |
| C10 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C10 | C9 | H9 | 179.4° | 179.9° |
| C14 | C10 | O | C12 | 1.5° | 0.1° |
| C10 | C14 | O13 | C12 | 1.4° | 0.0° |
| O | C10 | C14 | C15 | 179.1° | 180.0° |
| O | C10 | C9 | H9 | 0.7° | 0.1° |
| C10 | O | C12 | O13 | 0.6° | 0.1° |
| C10 | O | C12 | H121 | 120.6° | 120.8° |
| C10 | O | C12 | H122 | 118.3° | 121.0° |
| O | C10 | C14 | O13 | 1.9° | 0.1° |
| C9 | C10 | C14 | C15 | 0.2° | 0.1° |
| C9 | C10 | O | C12 | 179.6° | 180.0° |
| C9 | C10 | C14 | O13 | 179.1° | 180.0° |
| C15 | C14 | O13 | C12 | 179.7° | 179.9° |
| H15 | C15 | C14 | O13 | 0.9° | 0.1° |
| C27 | C20 | C19 | C21 | 178.7° | 179.9° |
| C27 | C20 | C21 | C22 | 0.2° | 0.1° |
| C27 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C27 | C26 | C24 | 1.0° | 0.0° |
| C20 | C27 | C26 | F28 | 179.5° | 180.0° |
| C20 | C27 | C26 | H26 | 179.0° | 180.0° |
| C27 | C20 | C19 | C | 90.3° | 120.3° |
| C27 | C20 | C19 | C18 | 142.5° | 117.2° |
| C27 | C20 | C19 | H19 | 29.0° | 0.1° |
| C19 | C20 | C21 | C22 | 179.0° | 180.0° |
| C19 | C20 | C21 | H21 | 1.0° | 0.1° |
| C19 | C20 | C27 | C26 | 180.0° | 179.9° |
| C20 | C19 | C | N | 49.7° | 56.1° |
| C20 | C19 | C | C18 | 129.9° | 123.3° |
| C20 | C19 | C | H19 | 115.8° | 118.4° |
| C20 | C19 | C | C3 | 174.8° | 175.7° |
| C20 | C19 | C | H | 67.9° | 64.2° |
| C20 | C19 | C18 | C16 | 169.6° | 177.4° |
| C20 | C19 | C18 | H19 | 114.8° | 115.6° |
| C20 | C19 | C18 | H181 | 49.6° | 56.3° |
| C20 | C19 | C18 | H182 | 72.9° | 61.2° |
| C19 | C20 | C27 | F28 | 0.5° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.9° | 0.1° |
| C20 | C21 | C22 | F | 178.9° | 180.0° |
| C21 | C20 | C27 | C26 | 1.2° | 0.0° |
| C21 | C20 | C19 | C | 88.4° | 59.8° |
| C21 | C20 | C19 | C18 | 38.8° | 62.7° |
| C21 | C20 | C19 | H19 | 152.3° | 180.0° |
| C21 | C20 | C27 | F28 | 179.3° | 180.0° |
| C21 | C22 | C24 | F | 179.7° | 179.9° |
| C21 | C22 | C24 | C26 | 1.1° | 0.0° |
| C21 | C22 | C24 | F25 | 179.0° | 180.0° |
| H21 | C21 | C22 | C24 | 179.1° | 180.0° |
| H21 | C21 | C22 | F | 1.1° | 0.0° |
| C22 | C24 | C26 | F25 | 178.0° | 180.0° |
| C22 | C24 | C26 | C27 | 0.1° | 0.0° |
| C22 | C24 | C26 | H26 | 179.9° | 179.9° |
| F | C22 | C24 | C26 | 178.7° | 180.0° |
| F | C22 | C24 | F25 | 0.7° | 0.0° |
| C24 | C26 | C27 | H26 | 180.0° | 179.9° |
| C24 | C26 | C27 | F28 | 179.5° | 180.0° |
| F25 | C24 | C26 | C27 | 178.1° | 180.0° |
| F25 | C24 | C26 | H26 | 1.9° | 0.0° |
| H26 | C26 | C27 | F28 | 0.5° | 0.0° |
| C | N | HN1 | HN2 | 120.0° | 165.9° |
| N | C | C19 | C3 | 125.0° | 119.7° |
| N | C | C19 | H | 117.6° | 120.3° |
| N | C | C3 | H | 117.4° | 118.1° |
| N | C | C3 | N4 | 175.4° | 171.9° |
| N | C | C3 | H31 | 55.5° | 66.8° |
| N | C | C3 | H32 | 66.4° | 51.9° |
| N | C | C19 | C18 | 179.6° | 179.4° |
| N | C | C19 | H19 | 66.1° | 62.4° |
| HN1 | N | C | C19 | 159.4° | 74.5° |
| HN1 | N | C | C3 | 76.5° | 45.2° |
| HN1 | N | C | H | 40.7° | 164.3° |
| HN2 | N | C | C19 | 39.5° | 92.2° |
| HN2 | N | C | C3 | 163.6° | 148.1° |
| HN2 | N | C | H | 79.2° | 29.0° |
| C19 | C | C3 | H | 118.7° | 120.0° |
| C19 | C | C3 | N4 | 51.6° | 50.0° |
| C19 | C | C3 | H31 | 68.4° | 171.3° |
| C19 | C | C3 | H32 | 169.7° | 70.1° |
| C | C19 | C18 | C16 | 43.4° | 51.4° |
| C | C19 | C18 | H19 | 119.0° | 118.5° |
| C | C19 | C18 | H181 | 76.6° | 69.6° |
| C | C19 | C18 | H182 | 160.8° | 172.9° |
| C | C3 | N4 | H31 | 120.0° | 122.3° |
| C | C3 | N4 | H32 | 118.1° | 122.6° |
| C | C3 | H31 | H32 | 118.3° | 120.7° |
| C | C3 | N4 | C16 | 37.3° | 28.6° |
| C3 | C | C19 | C18 | 55.3° | 61.0° |
| C3 | C | C19 | H19 | 59.0° | 57.3° |
| H | C | C3 | N4 | 67.1° | 70.0° |
| H | C | C3 | H31 | 172.9° | 51.3° |
| H | C | C3 | H32 | 51.0° | 170.0° |
| H | C | C19 | C18 | 62.0° | 59.1° |
| H | C | C19 | H19 | 176.3° | 177.3° |
| N4 | C3 | H31 | H32 | 118.3° | 114.2° |
| C3 | N4 | C16 | O17 | 155.3° | 168.0° |
| C3 | N4 | C16 | C18 | 24.5° | 17.0° |
| H31 | C3 | N4 | C16 | 82.7° | 150.9° |
| H32 | C3 | N4 | C16 | 155.4° | 94.0° |
| N4 | C16 | O17 | C18 | 179.8° | 175.0° |
| N4 | C16 | C18 | C19 | 27.5° | 28.8° |
| N4 | C16 | C18 | H181 | 92.5° | 94.1° |
| N4 | C16 | C18 | H182 | 145.0° | 151.2° |
| O | C12 | O13 | H121 | 120.0° | 120.9° |
| O | C12 | O13 | H122 | 118.9° | 120.9° |
| O | C12 | H121 | H122 | 119.0° | 118.1° |
| O | C12 | O13 | C14 | 0.4° | 0.0° |
| O13 | C12 | H121 | H122 | 119.0° | 118.1° |
| H121 | C12 | O13 | C14 | 119.6° | 120.9° |
| H122 | C12 | O13 | C14 | 119.4° | 120.9° |
| O17 | C16 | C18 | C19 | 152.3° | 155.8° |
| O17 | C16 | C18 | H181 | 87.7° | 81.3° |
| O17 | C16 | C18 | H182 | 34.8° | 33.5° |
| C16 | C18 | C19 | H181 | 120.0° | 121.0° |
| C16 | C18 | C19 | H182 | 117.5° | 121.5° |
| C16 | C18 | H181 | H182 | 117.7° | 115.2° |
| C16 | C18 | C19 | H19 | 75.6° | 67.1° |
| C19 | C18 | H181 | H182 | 117.7° | 119.0° |
| H181 | C18 | C19 | H19 | 164.4° | 171.9° |
| H182 | C18 | C19 | H19 | 41.8° | 54.4° |
