MGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N09 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | C13 | sing | 1.35Å | 1.36Å | |
| N12 | C05 | sing | 1.46Å | 1.49Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | O14 | doub | 1.21Å | 1.21Å | |
| C15 | N16 | sing | 1.47Å | 1.47Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | N16 | sing | 1.47Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.55Å | |
| C20 | C25 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.54Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | N16 | sing | 1.47Å | 1.50Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| O04 | C03 | doub | 1.21Å | 1.22Å | |
| C03 | N02 | sing | 1.35Å | 1.34Å | |
| C03 | C05 | sing | 1.51Å | 1.55Å | |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C05 | C06 | sing | 1.53Å | 1.55Å | |
| C05 | H05 | 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 | |
| C07 | C08 | doub | 1.35Å | 1.40Å | Aromatic |
| C07 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| C27 | O28 | sing | 1.34Å | 1.27Å | |
| C27 | O29 | doub | 1.21Å | 1.26Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| 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 | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O28 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C10 | N11 | 109.3° | 108.7° |
| N09 | C10 | H10 | 125.4° | 125.6° |
| C10 | N09 | C08 | 108.3° | 107.2° |
| C10 | N09 | HN09 | 125.8° | 126.4° |
| N11 | C10 | H10 | 125.4° | 125.6° |
| C10 | N11 | C07 | 107.8° | 109.2° |
| C13 | N12 | C05 | 127.4° | 120.0° |
| C13 | N12 | HN12 | 116.3° | 120.0° |
| N12 | C13 | C15 | 122.7° | 120.0° |
| N12 | C13 | O14 | 120.9° | 119.9° |
| C05 | N12 | HN12 | 116.3° | 120.0° |
| N12 | C05 | C03 | 115.7° | 109.4° |
| N12 | C05 | C06 | 114.7° | 109.4° |
| N12 | C05 | H05 | 101.2° | 109.5° |
| C15 | C13 | O14 | 116.4° | 120.0° |
| C13 | C15 | N16 | 115.6° | 109.5° |
| C13 | C15 | H15 | 107.5° | 109.5° |
| C13 | C15 | H15A | 107.5° | 109.5° |
| N16 | C15 | H15 | 107.5° | 109.5° |
| N16 | C15 | H15A | 107.5° | 109.4° |
| C15 | N16 | C17 | 114.0° | 111.0° |
| C15 | N16 | C26 | 114.1° | 111.0° |
| H15 | C15 | H15A | 111.4° | 109.5° |
| N16 | C17 | C18 | 122.4° | 109.5° |
| N16 | C17 | H17 | 105.4° | 109.5° |
| N16 | C17 | H17A | 105.4° | 109.5° |
| C17 | N16 | C26 | 116.9° | 111.0° |
| C18 | C17 | H17 | 105.3° | 109.4° |
| C18 | C17 | H17A | 105.4° | 109.5° |
| C17 | C18 | C19 | 115.0° | 109.5° |
| C17 | C18 | H18 | 107.6° | 109.4° |
| C17 | C18 | H18A | 107.6° | 109.5° |
| H17 | C17 | H17A | 113.3° | 109.5° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C21 | C20 | C25 | 120.0° | 120.0° |
| C20 | C21 | C22 | 124.9° | 120.0° |
| C20 | C21 | H21 | 117.5° | 120.0° |
| C19 | C20 | C25 | 119.4° | 120.0° |
| C20 | C19 | C18 | 116.5° | 109.5° |
| C20 | C19 | H19 | 107.2° | 109.4° |
| C20 | C19 | H19A | 107.2° | 109.5° |
| C20 | C25 | C24 | 114.4° | 120.0° |
| C20 | C25 | H25 | 122.8° | 120.0° |
| C22 | C21 | H21 | 117.5° | 120.0° |
| C21 | C22 | C23 | 112.7° | 120.0° |
| C21 | C22 | H22 | 123.7° | 120.0° |
| C23 | C22 | H22 | 123.7° | 120.0° |
| C22 | C23 | C24 | 122.6° | 120.0° |
| C22 | C23 | H23 | 118.7° | 120.0° |
| C23 | C24 | C25 | 124.0° | 120.0° |
| C23 | C24 | H24 | 118.0° | 120.0° |
| C24 | C23 | H23 | 118.7° | 120.1° |
| C25 | C24 | H24 | 118.0° | 120.0° |
| C24 | C25 | H25 | 122.8° | 120.0° |
| N16 | C26 | C27 | 123.5° | 109.5° |
| N16 | C26 | H26 | 105.0° | 109.5° |
| N16 | C26 | H26A | 105.1° | 109.5° |
| C27 | C26 | H26 | 105.0° | 109.5° |
| C27 | C26 | H26A | 105.0° | 109.4° |
| C26 | C27 | O28 | 124.1° | 120.0° |
| C26 | C27 | O29 | 114.7° | 120.0° |
| H26 | C26 | H26A | 113.5° | 109.4° |
| O04 | C03 | N02 | 116.9° | 120.0° |
| O04 | C03 | C05 | 121.1° | 120.0° |
| N02 | C03 | C05 | 122.0° | 120.0° |
| C03 | N02 | C01 | 122.6° | 120.0° |
| C03 | N02 | HN02 | 118.7° | 120.1° |
| C03 | C05 | C06 | 110.6° | 109.5° |
| C03 | C05 | H05 | 106.2° | 109.5° |
| C01 | N02 | HN02 | 118.7° | 120.0° |
| N02 | C01 | H01 | 109.5° | 109.5° |
| N02 | C01 | H01A | 109.5° | 109.4° |
| N02 | C01 | H01B | 109.5° | 109.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.5° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C06 | C05 | H05 | 107.3° | 109.5° |
| C05 | C06 | C07 | 118.5° | 109.5° |
| C05 | C06 | H06 | 106.5° | 109.5° |
| C05 | C06 | H06A | 106.5° | 109.5° |
| C07 | C06 | H06 | 106.6° | 109.5° |
| C07 | C06 | H06A | 106.5° | 109.5° |
| C06 | C07 | C08 | 124.3° | 126.0° |
| C06 | C07 | N11 | 128.6° | 126.0° |
| H06 | C06 | H06A | 112.2° | 109.5° |
| C08 | C07 | N11 | 107.2° | 108.0° |
| C07 | C08 | N09 | 107.4° | 106.8° |
| C07 | C08 | H08 | 126.3° | 126.6° |
| N09 | C08 | H08 | 126.3° | 126.6° |
| C08 | N09 | HN09 | 125.8° | 126.4° |
| O28 | C27 | O29 | 121.1° | 120.0° |
| C27 | O28 | H27 | 109.5° | 117.0° |
| C19 | C18 | H18 | 107.7° | 109.5° |
| C19 | C18 | H18A | 107.7° | 109.5° |
| C18 | C19 | H19 | 107.2° | 109.5° |
| C18 | C19 | H19A | 107.2° | 109.5° |
| H18 | C18 | H18A | 111.2° | 109.4° |
| H19 | C19 | H19A | 111.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C10 | N11 | H10 | 180.0° | 179.7° |
| C10 | N09 | C08 | C07 | 0.4° | 0.0° |
| N09 | C10 | N11 | C07 | 0.5° | 0.0° |
| C10 | N09 | C08 | HN09 | 180.0° | 180.0° |
| C10 | N09 | C08 | H08 | 179.6° | 179.9° |
| C10 | N11 | C07 | C06 | 179.3° | 180.0° |
| C10 | N11 | C07 | C08 | 0.8° | 0.0° |
| N11 | C10 | N09 | C08 | 0.1° | 0.0° |
| N11 | C10 | N09 | HN09 | 179.9° | 180.0° |
| H10 | C10 | N11 | C07 | 179.4° | 179.7° |
| H10 | C10 | N09 | C08 | 179.9° | 179.7° |
| H10 | C10 | N09 | HN09 | 0.1° | 0.4° |
| C13 | N12 | C05 | HN12 | 180.0° | 179.9° |
| N12 | C13 | C15 | O14 | 179.0° | 180.0° |
| N12 | C13 | C15 | N16 | 73.8° | 180.0° |
| N12 | C13 | C15 | H15 | 166.2° | 60.0° |
| N12 | C13 | C15 | H15A | 46.3° | 60.1° |
| C13 | N12 | C05 | C03 | 107.9° | 85.0° |
| C13 | N12 | C05 | C06 | 22.7° | 155.0° |
| C13 | N12 | C05 | H05 | 137.9° | 35.0° |
| C05 | N12 | C13 | C15 | 165.4° | 180.0° |
| C05 | N12 | C13 | O14 | 13.5° | 0.0° |
| N12 | C05 | C03 | O04 | 169.1° | 0.0° |
| N12 | C05 | C03 | N02 | 11.8° | 180.0° |
| N12 | C05 | C03 | C06 | 132.5° | 119.9° |
| N12 | C05 | C03 | H05 | 111.3° | 120.0° |
| N12 | C05 | C06 | H05 | 111.5° | 120.0° |
| N12 | C05 | C06 | C07 | 71.7° | 65.1° |
| N12 | C05 | C06 | H06 | 48.3° | 55.0° |
| N12 | C05 | C06 | H06A | 168.3° | 175.0° |
| HN12 | N12 | C13 | C15 | 14.6° | 0.0° |
| HN12 | N12 | C13 | O14 | 166.5° | 180.0° |
| HN12 | N12 | C05 | C03 | 72.1° | 95.0° |
| HN12 | N12 | C05 | C06 | 157.3° | 24.9° |
| HN12 | N12 | C05 | H05 | 42.1° | 145.0° |
| C13 | C15 | N16 | H15 | 120.0° | 120.0° |
| C13 | C15 | N16 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 117.5° | 120.0° |
| C13 | C15 | N16 | C17 | 171.7° | 170.0° |
| C13 | C15 | N16 | C26 | 33.9° | 66.1° |
| O14 | C13 | C15 | N16 | 107.2° | 0.0° |
| O14 | C13 | C15 | H15 | 12.8° | 120.0° |
| O14 | C13 | C15 | H15A | 132.8° | 119.9° |
| N16 | C15 | H15 | H15A | 117.5° | 120.0° |
| C15 | N16 | C17 | C26 | 136.6° | 123.9° |
| C15 | N16 | C17 | C18 | 68.8° | 164.6° |
| C15 | N16 | C17 | H17 | 51.2° | 75.4° |
| C15 | N16 | C17 | H17A | 171.2° | 44.6° |
| C15 | N16 | C26 | C27 | 56.4° | 64.1° |
| C15 | N16 | C26 | H26 | 176.4° | 175.8° |
| C15 | N16 | C26 | H26A | 63.6° | 55.9° |
| H15 | C15 | N16 | C17 | 51.7° | 70.0° |
| H15 | C15 | N16 | C26 | 86.1° | 54.0° |
| H15A | C15 | N16 | C17 | 68.3° | 50.0° |
| H15A | C15 | N16 | C26 | 153.9° | 173.9° |
| N16 | C17 | C18 | H17 | 120.0° | 120.0° |
| N16 | C17 | C18 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H17A | 114.7° | 120.0° |
| C17 | N16 | C26 | C27 | 80.2° | 59.8° |
| C17 | N16 | C26 | H26 | 39.8° | 60.2° |
| C17 | N16 | C26 | H26A | 159.8° | 179.8° |
| N16 | C17 | C18 | C19 | 147.1° | 174.9° |
| N16 | C17 | C18 | H18 | 27.1° | 54.9° |
| N16 | C17 | C18 | H18A | 92.9° | 65.0° |
| C18 | C17 | H17 | H17A | 114.6° | 120.0° |
| C17 | C18 | C19 | C20 | 173.2° | 180.0° |
| C18 | C17 | N16 | C26 | 67.8° | 71.4° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 117.7° | 119.9° |
| C17 | C18 | C19 | H19 | 66.8° | 60.0° |
| C17 | C18 | C19 | H19A | 53.1° | 60.0° |
| H17 | C17 | N16 | C26 | 172.3° | 48.6° |
| H17 | C17 | C18 | C19 | 92.9° | 65.0° |
| H17 | C17 | C18 | H18 | 147.1° | 175.0° |
| H17 | C17 | C18 | H18A | 27.1° | 55.0° |
| H17A | C17 | N16 | C26 | 52.2° | 168.6° |
| H17A | C17 | C18 | C19 | 27.1° | 54.9° |
| H17A | C17 | C18 | H18 | 92.9° | 65.1° |
| H17A | C17 | C18 | H18A | 147.1° | 175.0° |
| C21 | C20 | C19 | C25 | 179.1° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 13.8° | 0.0° |
| C20 | C21 | C22 | H22 | 166.2° | 180.0° |
| C21 | C20 | C25 | C24 | 2.8° | 0.7° |
| C21 | C20 | C19 | C18 | 81.5° | 90.0° |
| C21 | C20 | C19 | H19 | 38.5° | 150.0° |
| C21 | C20 | C19 | H19A | 158.4° | 30.0° |
| C21 | C20 | C25 | H25 | 177.2° | 180.0° |
| C19 | C20 | C21 | C22 | 171.1° | 180.0° |
| C19 | C20 | C21 | H21 | 8.9° | 0.0° |
| C19 | C20 | C25 | C24 | 178.1° | 179.7° |
| C20 | C19 | C18 | H19 | 120.0° | 120.0° |
| C20 | C19 | C18 | H19A | 120.0° | 120.0° |
| C20 | C19 | C18 | H18 | 66.9° | 60.0° |
| C20 | C19 | C18 | H18A | 53.2° | 60.0° |
| C20 | C19 | H19 | H19A | 117.1° | 120.0° |
| C19 | C20 | C25 | H25 | 1.9° | 0.4° |
| C25 | C20 | C21 | C22 | 8.0° | 0.3° |
| C25 | C20 | C21 | H21 | 172.0° | 179.7° |
| C20 | C25 | C24 | C23 | 7.3° | 0.7° |
| C20 | C25 | C24 | H25 | 180.0° | 179.3° |
| C20 | C25 | C24 | H24 | 172.8° | 179.6° |
| C25 | C20 | C19 | C18 | 99.4° | 89.7° |
| C25 | C20 | C19 | H19 | 140.6° | 30.3° |
| C25 | C20 | C19 | H19A | 20.7° | 150.3° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 9.1° | 0.0° |
| C21 | C22 | C23 | H23 | 171.0° | 179.9° |
| H21 | C21 | C22 | C23 | 166.2° | 180.0° |
| H21 | C21 | C22 | H22 | 13.8° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.9° | 0.3° |
| C22 | C23 | C24 | H24 | 179.2° | 180.0° |
| H22 | C22 | C23 | C24 | 170.9° | 180.0° |
| H22 | C22 | C23 | H23 | 9.0° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 172.7° | 180.0° |
| C25 | C24 | C23 | H23 | 179.1° | 179.6° |
| H24 | C24 | C23 | H23 | 0.9° | 0.1° |
| H24 | C24 | C25 | H25 | 7.2° | 0.3° |
| N16 | C26 | C27 | H26 | 120.0° | 120.0° |
| N16 | C26 | C27 | H26A | 120.0° | 120.0° |
| N16 | C26 | H26 | H26A | 114.2° | 120.0° |
| N16 | C26 | C27 | O28 | 38.2° | 174.4° |
| N16 | C26 | C27 | O29 | 144.4° | 5.5° |
| C27 | C26 | H26 | H26A | 114.1° | 120.0° |
| C26 | C27 | O28 | O29 | 177.2° | 180.0° |
| C26 | C27 | O28 | H27 | 177.2° | 180.0° |
| H26 | C26 | C27 | O28 | 81.8° | 54.4° |
| H26 | C26 | C27 | O29 | 95.6° | 125.6° |
| H26A | C26 | C27 | O28 | 158.2° | 65.5° |
| H26A | C26 | C27 | O29 | 24.4° | 114.5° |
| O04 | C03 | N02 | C05 | 179.1° | 180.0° |
| O04 | C03 | N02 | C01 | 51.4° | 0.0° |
| O04 | C03 | N02 | HN02 | 128.6° | 180.0° |
| O04 | C03 | C05 | C06 | 36.6° | 120.0° |
| O04 | C03 | C05 | H05 | 79.6° | 120.0° |
| C03 | N02 | C01 | HN02 | 180.0° | 180.0° |
| C03 | N02 | C01 | H01 | 180.0° | 60.0° |
| C03 | N02 | C01 | H01A | 60.0° | 180.0° |
| C03 | N02 | C01 | H01B | 60.0° | 60.0° |
| N02 | C03 | C05 | C06 | 144.4° | 60.0° |
| N02 | C03 | C05 | H05 | 99.5° | 60.0° |
| C05 | C03 | N02 | C01 | 129.5° | 180.0° |
| C05 | C03 | N02 | HN02 | 50.5° | 0.0° |
| C03 | C05 | C06 | H05 | 115.5° | 120.0° |
| C03 | C05 | C06 | C07 | 155.3° | 175.0° |
| C03 | C05 | C06 | H06 | 84.7° | 65.0° |
| C03 | C05 | C06 | H06A | 35.3° | 55.0° |
| N02 | C01 | H01 | H01A | 120.0° | 120.0° |
| N02 | C01 | H01 | H01B | 120.0° | 120.0° |
| N02 | C01 | H01A | H01B | 120.0° | 119.9° |
| HN02 | N02 | C01 | H01 | 0.0° | 120.0° |
| HN02 | N02 | C01 | H01A | 120.0° | 0.1° |
| HN02 | N02 | C01 | H01B | 120.0° | 120.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.1° |
| C05 | C06 | C07 | H06 | 120.0° | 120.0° |
| C05 | C06 | C07 | H06A | 120.0° | 120.0° |
| C05 | C06 | H06 | H06A | 116.3° | 120.0° |
| C05 | C06 | C07 | C08 | 171.0° | 125.0° |
| C05 | C06 | C07 | N11 | 8.9° | 55.0° |
| H05 | C05 | C06 | C07 | 39.8° | 55.0° |
| H05 | C05 | C06 | H06 | 159.8° | 175.0° |
| H05 | C05 | C06 | H06A | 80.2° | 65.0° |
| C07 | C06 | H06 | H06A | 116.3° | 120.0° |
| C06 | C07 | C08 | N11 | 179.9° | 180.0° |
| C06 | C07 | C08 | N09 | 179.4° | 180.0° |
| C06 | C07 | C08 | H08 | 0.6° | 0.1° |
| H06 | C06 | C07 | C08 | 51.0° | 4.9° |
| H06 | C06 | C07 | N11 | 128.9° | 175.1° |
| H06A | C06 | C07 | C08 | 69.0° | 115.0° |
| H06A | C06 | C07 | N11 | 111.1° | 65.0° |
| C07 | C08 | N09 | H08 | 180.0° | 179.9° |
| C07 | C08 | N09 | HN09 | 179.6° | 179.9° |
| N11 | C07 | C08 | N09 | 0.7° | 0.0° |
| N11 | C07 | C08 | H08 | 179.3° | 179.9° |
| H08 | C08 | N09 | HN09 | 0.4° | 0.0° |
| O29 | C27 | O28 | H27 | 0.0° | 0.0° |
| C19 | C18 | H18 | H18A | 117.7° | 120.1° |
| C18 | C19 | H19 | H19A | 117.1° | 120.0° |
| H18 | C18 | C19 | H19 | 53.2° | 60.0° |
| H18 | C18 | C19 | H19A | 173.1° | 180.0° |
| H18A | C18 | C19 | H19 | 173.2° | 180.0° |
| H18A | C18 | C19 | H19A | 66.9° | 60.0° |
