MGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | N09 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | N12 | sing | 1.47Å | 1.45Å | |
| C13 | N12 | sing | 1.35Å | 1.35Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C15 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | O14 | doub | 1.21Å | 1.21Å | |
| C15 | N16 | sing | 1.47Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| N16 | C17 | sing | 1.47Å | 1.49Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C25 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N16 | C26 | sing | 1.47Å | 1.51Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C27 | O29 | sing | 1.34Å | 1.27Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| C27 | O28 | doub | 1.21Å | 1.26Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | C03 | sing | 1.51Å | 1.52Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| O02 | C03 | sing | 1.34Å | 1.49Å | |
| C03 | O04 | doub | 1.21Å | 1.21Å | |
| O02 | C01 | sing | 1.45Å | 1.43Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| N11 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.34Å | 1.36Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C10 | N09 | 108.0° | 108.7° |
| N11 | C10 | H10 | 126.0° | 125.6° |
| C10 | N11 | C07 | 109.6° | 107.2° |
| C10 | N11 | HN11 | 125.2° | 126.4° |
| N09 | C10 | H10 | 126.0° | 125.7° |
| C10 | N09 | C08 | 108.2° | 109.3° |
| C05 | N12 | C13 | 124.3° | 120.0° |
| C05 | N12 | HN12 | 117.8° | 120.0° |
| N12 | C05 | C06 | 113.2° | 109.5° |
| N12 | C05 | C03 | 113.6° | 109.5° |
| N12 | C05 | H05 | 105.0° | 109.5° |
| C13 | N12 | HN12 | 117.9° | 120.1° |
| N12 | C13 | C15 | 122.5° | 120.0° |
| N12 | C13 | O14 | 119.3° | 120.0° |
| C15 | C13 | O14 | 118.2° | 120.0° |
| C13 | C15 | N16 | 116.4° | 109.5° |
| C13 | C15 | H15 | 107.2° | 109.5° |
| C13 | C15 | H15A | 107.2° | 109.4° |
| N16 | C15 | H15 | 107.3° | 109.5° |
| N16 | C15 | H15A | 107.2° | 109.5° |
| C15 | N16 | C17 | 113.8° | 111.0° |
| C15 | N16 | C26 | 114.0° | 111.0° |
| H15 | C15 | H15A | 111.6° | 109.5° |
| C18 | C17 | N16 | 113.6° | 109.4° |
| C18 | C17 | H17 | 108.1° | 109.5° |
| C18 | C17 | H17A | 108.1° | 109.5° |
| C17 | C18 | C19 | 113.6° | 109.5° |
| C17 | C18 | H18 | 108.1° | 109.5° |
| C17 | C18 | H18A | 108.1° | 109.5° |
| N16 | C17 | H17 | 108.1° | 109.5° |
| N16 | C17 | H17A | 108.1° | 109.4° |
| C17 | N16 | C26 | 113.6° | 111.0° |
| H17 | C17 | H17A | 110.8° | 109.5° |
| C25 | C20 | C19 | 123.1° | 120.0° |
| C25 | C20 | C21 | 118.5° | 120.0° |
| C20 | C25 | C24 | 121.0° | 120.0° |
| C20 | C25 | H25 | 119.5° | 120.0° |
| C19 | C20 | C21 | 118.4° | 120.0° |
| C20 | C19 | C18 | 116.7° | 109.5° |
| C20 | C19 | H19 | 107.1° | 109.5° |
| C20 | C19 | H19A | 107.1° | 109.5° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C20 | C21 | H21 | 119.7° | 120.0° |
| C22 | C21 | H21 | 119.7° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H24 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.5° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| N16 | C26 | C27 | 123.1° | 109.5° |
| N16 | C26 | H26 | 105.2° | 109.5° |
| N16 | C26 | H26A | 105.2° | 109.5° |
| C27 | C26 | H26 | 105.2° | 109.4° |
| C27 | C26 | H26A | 105.1° | 109.5° |
| C26 | C27 | O29 | 121.4° | 120.0° |
| C26 | C27 | O28 | 117.9° | 120.0° |
| H26 | C26 | H26A | 113.4° | 109.5° |
| C27 | O29 | HO29 | 109.5° | 117.0° |
| O29 | C27 | O28 | 120.7° | 120.0° |
| C19 | C18 | H18 | 108.1° | 109.5° |
| C19 | C18 | H18A | 108.1° | 109.4° |
| C18 | C19 | H19 | 107.1° | 109.4° |
| C18 | C19 | H19A | 107.1° | 109.5° |
| H18 | C18 | H18A | 110.8° | 109.4° |
| H19 | C19 | H19A | 111.7° | 109.5° |
| C06 | C05 | C03 | 113.0° | 109.5° |
| C06 | C05 | H05 | 105.8° | 109.5° |
| C05 | C06 | C07 | 122.3° | 109.5° |
| C05 | C06 | H06 | 105.4° | 109.5° |
| C05 | C06 | H06A | 105.4° | 109.5° |
| C03 | C05 | H05 | 105.3° | 109.5° |
| C05 | C03 | O02 | 122.9° | 120.0° |
| C05 | C03 | O04 | 116.4° | 120.0° |
| O02 | C03 | O04 | 120.7° | 120.0° |
| C03 | O02 | C01 | 125.3° | 117.0° |
| O02 | C01 | H01 | 109.5° | 109.4° |
| O02 | C01 | H01A | 109.5° | 109.5° |
| O02 | C01 | H01B | 109.5° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C07 | C06 | H06 | 105.4° | 109.5° |
| C07 | C06 | H06A | 105.4° | 109.5° |
| C06 | C07 | N11 | 123.6° | 126.6° |
| C06 | C07 | C08 | 130.1° | 126.5° |
| H06 | C06 | H06A | 113.2° | 109.5° |
| N11 | C07 | C08 | 106.4° | 106.9° |
| C07 | N11 | HN11 | 125.2° | 126.4° |
| C07 | C08 | N09 | 107.8° | 108.0° |
| C07 | C08 | H08 | 126.1° | 126.0° |
| N09 | C08 | H08 | 126.1° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C10 | N09 | H10 | 180.0° | 179.8° |
| C10 | N11 | C07 | C06 | 179.4° | 179.9° |
| C10 | N11 | C07 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C07 | C08 | 0.5° | 0.3° |
| N11 | C10 | N09 | C08 | 1.0° | 0.2° |
| N09 | C10 | N11 | C07 | 0.9° | 0.0° |
| C10 | N09 | C08 | C07 | 0.7° | 0.4° |
| C10 | N09 | C08 | H08 | 179.3° | 180.0° |
| N09 | C10 | N11 | HN11 | 179.1° | 180.0° |
| H10 | C10 | N11 | C07 | 179.1° | 179.8° |
| H10 | C10 | N09 | C08 | 179.0° | 179.9° |
| H10 | C10 | N11 | HN11 | 0.9° | 0.2° |
| C05 | N12 | C13 | HN12 | 180.0° | 179.9° |
| C05 | N12 | C13 | C15 | 16.0° | 180.0° |
| C05 | N12 | C13 | O14 | 164.5° | 0.0° |
| N12 | C05 | C06 | C03 | 130.9° | 120.0° |
| N12 | C05 | C06 | H05 | 114.4° | 120.0° |
| N12 | C05 | C03 | H05 | 114.3° | 120.0° |
| N12 | C05 | C03 | O02 | 104.8° | 180.0° |
| N12 | C05 | C03 | O04 | 76.4° | 0.0° |
| N12 | C05 | C06 | C07 | 29.1° | 65.0° |
| N12 | C05 | C06 | H06 | 149.1° | 55.0° |
| N12 | C05 | C06 | H06A | 90.9° | 175.0° |
| N12 | C13 | C15 | O14 | 179.6° | 180.0° |
| N12 | C13 | C15 | N16 | 169.5° | 180.0° |
| N12 | C13 | C15 | H15 | 70.5° | 60.0° |
| N12 | C13 | C15 | H15A | 49.5° | 60.0° |
| C13 | N12 | C05 | C06 | 122.6° | 155.0° |
| C13 | N12 | C05 | C03 | 106.8° | 85.0° |
| C13 | N12 | C05 | H05 | 7.7° | 35.0° |
| HN12 | N12 | C13 | C15 | 164.0° | 0.0° |
| HN12 | N12 | C13 | O14 | 15.5° | 179.9° |
| HN12 | N12 | C05 | C06 | 57.4° | 25.1° |
| HN12 | N12 | C05 | C03 | 73.2° | 94.9° |
| HN12 | N12 | C05 | H05 | 172.3° | 145.1° |
| C13 | C15 | N16 | H15 | 120.0° | 120.0° |
| C13 | C15 | N16 | H15A | 120.0° | 119.9° |
| C13 | C15 | H15 | H15A | 117.2° | 119.9° |
| C13 | C15 | N16 | C17 | 64.5° | 170.0° |
| C13 | C15 | N16 | C26 | 67.9° | 66.1° |
| O14 | C13 | C15 | N16 | 11.0° | 0.0° |
| O14 | C13 | C15 | H15 | 109.1° | 120.0° |
| O14 | C13 | C15 | H15A | 131.0° | 120.0° |
| N16 | C15 | H15 | H15A | 117.2° | 120.1° |
| C15 | N16 | C17 | C18 | 134.1° | 164.0° |
| C15 | N16 | C17 | C26 | 132.6° | 123.9° |
| C15 | N16 | C17 | H17 | 14.1° | 75.9° |
| C15 | N16 | C17 | H17A | 105.9° | 44.1° |
| C15 | N16 | C26 | C27 | 58.8° | 59.4° |
| C15 | N16 | C26 | H26 | 178.8° | 60.6° |
| C15 | N16 | C26 | H26A | 61.2° | 179.4° |
| H15 | C15 | N16 | C17 | 55.5° | 70.0° |
| H15 | C15 | N16 | C26 | 172.1° | 53.9° |
| H15A | C15 | N16 | C17 | 175.5° | 50.1° |
| H15A | C15 | N16 | C26 | 52.1° | 174.0° |
| C18 | C17 | N16 | H17 | 120.0° | 120.1° |
| C18 | C17 | N16 | H17A | 120.0° | 119.9° |
| C18 | C17 | H17 | H17A | 118.3° | 120.0° |
| C17 | C18 | C19 | C20 | 120.9° | 180.0° |
| C18 | C17 | N16 | C26 | 93.3° | 72.1° |
| C17 | C18 | C19 | H18 | 120.0° | 120.1° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 118.3° | 120.0° |
| C17 | C18 | C19 | H19 | 0.9° | 60.1° |
| C17 | C18 | C19 | H19A | 119.1° | 60.0° |
| N16 | C17 | H17 | H17A | 118.3° | 120.0° |
| C17 | N16 | C26 | C27 | 73.7° | 64.5° |
| C17 | N16 | C26 | H26 | 46.3° | 175.5° |
| C17 | N16 | C26 | H26A | 166.3° | 55.5° |
| N16 | C17 | C18 | C19 | 123.2° | 174.9° |
| N16 | C17 | C18 | H18 | 116.8° | 54.8° |
| N16 | C17 | C18 | H18A | 3.2° | 65.2° |
| H17 | C17 | N16 | C26 | 146.7° | 48.0° |
| H17 | C17 | C18 | C19 | 116.8° | 65.1° |
| H17 | C17 | C18 | H18 | 3.2° | 174.8° |
| H17 | C17 | C18 | H18A | 123.2° | 54.8° |
| H17A | C17 | N16 | C26 | 26.7° | 168.0° |
| H17A | C17 | C18 | C19 | 3.2° | 54.9° |
| H17A | C17 | C18 | H18 | 123.2° | 65.1° |
| H17A | C17 | C18 | H18A | 116.8° | 174.9° |
| C25 | C20 | C19 | C21 | 179.7° | 179.7° |
| C25 | C20 | C21 | C22 | 0.0° | 0.4° |
| C25 | C20 | C21 | H21 | 180.0° | 179.7° |
| C20 | C25 | C24 | H25 | 180.0° | 179.8° |
| C20 | C25 | C24 | C23 | 0.2° | 0.1° |
| C20 | C25 | C24 | H24 | 179.7° | 180.0° |
| C25 | C20 | C19 | C18 | 0.8° | 89.7° |
| C25 | C20 | C19 | H19 | 119.2° | 30.3° |
| C25 | C20 | C19 | H19A | 120.9° | 150.3° |
| C19 | C20 | C21 | C22 | 179.7° | 180.0° |
| C19 | C20 | C21 | H21 | 0.3° | 0.1° |
| C19 | C20 | C25 | C24 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C18 | H19A | 120.0° | 120.0° |
| C20 | C19 | C18 | H18 | 0.9° | 60.0° |
| C20 | C19 | C18 | H18A | 119.1° | 60.0° |
| C20 | C19 | H19 | H19A | 117.0° | 120.0° |
| C19 | C20 | C25 | H25 | 0.1° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.2° | 0.4° |
| C21 | C20 | C19 | C18 | 179.4° | 90.0° |
| C21 | C20 | C19 | H19 | 60.6° | 150.1° |
| C21 | C20 | C19 | H19A | 59.4° | 30.0° |
| C21 | C20 | C25 | H25 | 179.8° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | C24 | C25 | 0.1° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.9° | 179.8° |
| H22 | C22 | C23 | C24 | 179.9° | 179.8° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| C25 | C24 | C23 | H24 | 180.0° | 179.9° |
| C25 | C24 | C23 | H23 | 179.9° | 180.0° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.1° |
| H24 | C24 | C23 | H23 | 0.1° | 0.1° |
| N16 | C26 | C27 | H26 | 120.0° | 120.0° |
| N16 | C26 | C27 | H26A | 120.0° | 120.0° |
| N16 | C26 | H26 | H26A | 114.4° | 120.0° |
| N16 | C26 | C27 | O29 | 83.5° | 174.4° |
| N16 | C26 | C27 | O28 | 98.2° | 5.7° |
| C27 | C26 | H26 | H26A | 114.4° | 120.0° |
| C26 | C27 | O29 | O28 | 178.2° | 180.0° |
| C26 | C27 | O29 | HO29 | 178.2° | 179.9° |
| H26 | C26 | C27 | O29 | 36.4° | 54.4° |
| H26 | C26 | C27 | O28 | 141.8° | 125.7° |
| H26A | C26 | C27 | O29 | 156.4° | 65.6° |
| H26A | C26 | C27 | O28 | 21.8° | 114.4° |
| HO29 | O29 | C27 | O28 | 0.0° | 0.0° |
| C19 | C18 | H18 | H18A | 118.3° | 120.0° |
| C18 | C19 | H19 | H19A | 117.0° | 120.0° |
| H18 | C18 | C19 | H19 | 119.1° | 60.0° |
| H18 | C18 | C19 | H19A | 120.9° | 180.0° |
| H18A | C18 | C19 | H19 | 120.8° | 180.0° |
| H18A | C18 | C19 | H19A | 0.9° | 60.0° |
| C06 | C05 | C03 | H05 | 114.9° | 120.0° |
| C06 | C05 | C03 | O02 | 124.5° | 60.0° |
| C06 | C05 | C03 | O04 | 54.3° | 120.0° |
| C05 | C06 | C07 | H06 | 120.0° | 120.0° |
| C05 | C06 | C07 | H06A | 120.0° | 120.0° |
| C05 | C06 | H06 | H06A | 114.7° | 120.0° |
| C05 | C06 | C07 | N11 | 177.8° | 94.6° |
| C05 | C06 | C07 | C08 | 2.3° | 85.0° |
| C05 | C03 | O02 | O04 | 178.8° | 180.0° |
| C05 | C03 | O02 | C01 | 138.0° | 180.0° |
| C03 | C05 | C06 | C07 | 101.8° | 175.0° |
| C03 | C05 | C06 | H06 | 18.2° | 65.0° |
| C03 | C05 | C06 | H06A | 138.2° | 55.0° |
| H05 | C05 | C03 | O02 | 9.5° | 60.0° |
| H05 | C05 | C03 | O04 | 169.3° | 120.0° |
| H05 | C05 | C06 | C07 | 143.5° | 55.0° |
| H05 | C05 | C06 | H06 | 96.5° | 175.0° |
| H05 | C05 | C06 | H06A | 23.5° | 65.0° |
| C03 | O02 | C01 | H01 | 180.0° | 60.0° |
| C03 | O02 | C01 | H01A | 60.0° | 60.0° |
| C03 | O02 | C01 | H01B | 60.0° | 180.0° |
| O04 | C03 | O02 | C01 | 43.3° | 0.0° |
| O02 | C01 | H01 | H01A | 120.0° | 120.0° |
| O02 | C01 | H01 | H01B | 120.0° | 120.0° |
| O02 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| C07 | C06 | H06 | H06A | 114.7° | 120.0° |
| C06 | C07 | N11 | C08 | 179.9° | 179.7° |
| C06 | C07 | C08 | N09 | 180.0° | 179.9° |
| C06 | C07 | C08 | H08 | 0.0° | 0.3° |
| C06 | C07 | N11 | HN11 | 0.6° | 0.1° |
| H06 | C06 | C07 | N11 | 62.2° | 145.4° |
| H06 | C06 | C07 | C08 | 117.7° | 35.0° |
| H06A | C06 | C07 | N11 | 57.8° | 25.4° |
| H06A | C06 | C07 | C08 | 122.3° | 155.0° |
| N11 | C07 | C08 | N09 | 0.1° | 0.4° |
| N11 | C07 | C08 | H08 | 179.8° | 180.0° |
| C07 | C08 | N09 | H08 | 180.0° | 179.6° |
| C08 | C07 | N11 | HN11 | 179.6° | 179.7° |
