MGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N09 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | N12 | sing | 1.35Å | 1.34Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| O04 | C03 | doub | 1.21Å | 1.23Å | |
| C03 | O02 | sing | 1.34Å | 1.47Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C01 | O02 | sing | 1.45Å | 1.43Å | |
| C01 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H301 | sing | 1.09Å | 1.10Å | |
| C05 | N12 | sing | 1.46Å | 1.48Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C06 | H106 | sing | 1.09Å | 1.10Å | |
| C06 | H206 | sing | 1.09Å | 1.10Å | |
| C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.34Å | 1.35Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N11 | C07 | sing | 1.37Å | 1.37Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| N16 | C15 | sing | 1.47Å | 1.47Å | |
| N16 | C17 | sing | 1.47Å | 1.50Å | |
| C25 | N16 | sing | 1.47Å | 1.49Å | |
| C25 | H125 | sing | 1.09Å | 1.10Å | |
| C25 | H225 | sing | 1.09Å | 1.10Å | |
| O27 | C26 | sing | 1.34Å | 1.26Å | |
| O27 | H25 | sing | 0.97Å | 0.95Å | |
| O28 | C26 | doub | 1.21Å | 1.25Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | H118 | sing | 1.09Å | 1.10Å | |
| C18 | H218 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C10 | H10 | 126.1° | 125.6° |
| C10 | N09 | C08 | 110.0° | 109.3° |
| N09 | C10 | N11 | 107.7° | 108.7° |
| H10 | C10 | N11 | 126.1° | 125.7° |
| HN12 | N12 | C13 | 114.7° | 120.0° |
| HN12 | N12 | C05 | 114.7° | 120.0° |
| N12 | C13 | C15 | 114.0° | 120.0° |
| C13 | N12 | C05 | 130.6° | 120.0° |
| N12 | C13 | O14 | 122.5° | 119.9° |
| C13 | C15 | H115 | 108.3° | 109.4° |
| C13 | C15 | H215 | 108.3° | 109.5° |
| C15 | C13 | O14 | 123.5° | 120.0° |
| C13 | C15 | N16 | 113.0° | 109.5° |
| H115 | C15 | H215 | 110.6° | 109.4° |
| H115 | C15 | N16 | 108.3° | 109.5° |
| H215 | C15 | N16 | 108.3° | 109.5° |
| H117 | C17 | H217 | 111.7° | 109.5° |
| H117 | C17 | N16 | 107.1° | 109.5° |
| H117 | C17 | C18 | 107.1° | 109.5° |
| H217 | C17 | N16 | 107.1° | 109.5° |
| H217 | C17 | C18 | 107.2° | 109.4° |
| C21 | C20 | H20 | 119.6° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | C19 | 120.9° | 120.0° |
| H20 | C20 | C19 | 119.5° | 120.0° |
| H21 | C21 | C22 | 120.1° | 120.0° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| H22 | C22 | C23 | 120.0° | 120.0° |
| C23 | C24 | C19 | 121.1° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C19 | C24 | H24 | 119.4° | 120.0° |
| C24 | C19 | C18 | 118.0° | 119.9° |
| C24 | C19 | C20 | 118.3° | 120.0° |
| C26 | C25 | N16 | 117.5° | 109.5° |
| C26 | C25 | H125 | 106.9° | 109.4° |
| C26 | C25 | H225 | 106.9° | 109.5° |
| C25 | C26 | O27 | 122.5° | 120.0° |
| C25 | C26 | O28 | 116.9° | 120.0° |
| O04 | C03 | O02 | 117.3° | 120.0° |
| O04 | C03 | C05 | 120.5° | 120.0° |
| O02 | C03 | C05 | 122.2° | 120.0° |
| C03 | O02 | C01 | 124.1° | 117.0° |
| C03 | C05 | N12 | 110.4° | 109.5° |
| C03 | C05 | H05 | 105.2° | 109.5° |
| C03 | C05 | C06 | 114.4° | 109.5° |
| O02 | C01 | H101 | 109.5° | 109.5° |
| O02 | C01 | H201 | 109.5° | 109.5° |
| O02 | C01 | H301 | 109.5° | 109.5° |
| H101 | C01 | H201 | 109.5° | 109.5° |
| H101 | C01 | H301 | 109.5° | 109.5° |
| H201 | C01 | H301 | 109.5° | 109.4° |
| N12 | C05 | H05 | 110.9° | 109.5° |
| N12 | C05 | C06 | 109.1° | 109.5° |
| H05 | C05 | C06 | 106.6° | 109.5° |
| C07 | C06 | C05 | 114.6° | 109.5° |
| C07 | C06 | H106 | 107.8° | 109.5° |
| C07 | C06 | H206 | 107.8° | 109.5° |
| C06 | C07 | C08 | 127.2° | 126.6° |
| C06 | C07 | N11 | 125.8° | 126.6° |
| C05 | C06 | H106 | 107.8° | 109.4° |
| C05 | C06 | H206 | 107.8° | 109.5° |
| H106 | C06 | H206 | 111.1° | 109.5° |
| C07 | C08 | N09 | 106.5° | 108.0° |
| C07 | C08 | H08 | 126.7° | 126.0° |
| C08 | C07 | N11 | 107.0° | 106.8° |
| N09 | C08 | H08 | 126.7° | 126.0° |
| C07 | N11 | C10 | 108.7° | 107.2° |
| C07 | N11 | HN11 | 125.6° | 126.4° |
| C10 | N11 | HN11 | 125.7° | 126.4° |
| C15 | N16 | C17 | 110.2° | 111.0° |
| C15 | N16 | C25 | 106.8° | 111.0° |
| C17 | N16 | C25 | 116.4° | 111.0° |
| N16 | C17 | C18 | 116.7° | 109.5° |
| N16 | C25 | H125 | 106.9° | 109.5° |
| N16 | C25 | H225 | 106.9° | 109.5° |
| H125 | C25 | H225 | 111.9° | 109.5° |
| C26 | O27 | H25 | 109.5° | 117.0° |
| O27 | C26 | O28 | 120.5° | 120.0° |
| C19 | C18 | C17 | 119.8° | 109.5° |
| C19 | C18 | H118 | 106.1° | 109.5° |
| C19 | C18 | H218 | 106.1° | 109.5° |
| C18 | C19 | C20 | 123.7° | 120.0° |
| C17 | C18 | H118 | 106.2° | 109.5° |
| C17 | C18 | H218 | 106.2° | 109.4° |
| H118 | C18 | H218 | 112.6° | 109.4° |
| C22 | C23 | H23 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C10 | H10 | N11 | 180.0° | 179.6° |
| C10 | N09 | C08 | C07 | 0.1° | 0.5° |
| C10 | N09 | C08 | H08 | 179.9° | 179.7° |
| N09 | C10 | N11 | C07 | 1.1° | 0.0° |
| N09 | C10 | N11 | HN11 | 179.0° | 179.8° |
| H10 | C10 | N09 | C08 | 179.4° | 180.0° |
| H10 | C10 | N11 | C07 | 178.9° | 179.7° |
| H10 | C10 | N11 | HN11 | 1.0° | 0.1° |
| HN12 | N12 | C13 | C05 | 180.0° | 180.0° |
| HN12 | N12 | C13 | C15 | 0.2° | 0.1° |
| HN12 | N12 | C05 | C03 | 71.1° | 94.9° |
| HN12 | N12 | C05 | H05 | 45.1° | 145.0° |
| HN12 | N12 | C05 | C06 | 162.3° | 25.0° |
| HN12 | N12 | C13 | O14 | 178.9° | 180.0° |
| N12 | C13 | C15 | O14 | 179.0° | 180.0° |
| N12 | C13 | C15 | H115 | 63.3° | 60.0° |
| N12 | C13 | C15 | H215 | 56.7° | 60.0° |
| C13 | N12 | C05 | C03 | 108.9° | 85.0° |
| C13 | N12 | C05 | H05 | 134.9° | 35.0° |
| C13 | N12 | C05 | C06 | 17.7° | 155.0° |
| N12 | C13 | C15 | N16 | 176.7° | 180.0° |
| C13 | C15 | H115 | H215 | 118.6° | 120.0° |
| C13 | C15 | H115 | N16 | 122.9° | 120.0° |
| C13 | C15 | H215 | N16 | 122.9° | 120.0° |
| C15 | C13 | N12 | C05 | 179.8° | 180.0° |
| C13 | C15 | N16 | C17 | 144.5° | 170.0° |
| C13 | C15 | N16 | C25 | 88.2° | 66.1° |
| H115 | C15 | H215 | N16 | 118.6° | 120.0° |
| H115 | C15 | C13 | O14 | 115.7° | 120.0° |
| H115 | C15 | N16 | C17 | 24.5° | 50.0° |
| H115 | C15 | N16 | C25 | 151.8° | 173.9° |
| H215 | C15 | C13 | O14 | 124.3° | 120.0° |
| H215 | C15 | N16 | C17 | 95.5° | 70.0° |
| H215 | C15 | N16 | C25 | 31.8° | 54.0° |
| H117 | C17 | H217 | N16 | 117.0° | 120.0° |
| H117 | C17 | H217 | C18 | 117.0° | 120.0° |
| H117 | C17 | N16 | C15 | 105.3° | 53.9° |
| H117 | C17 | N16 | C18 | 120.0° | 120.0° |
| H117 | C17 | N16 | C25 | 132.9° | 177.9° |
| H117 | C17 | C18 | C19 | 10.4° | 64.4° |
| H117 | C17 | C18 | H118 | 109.6° | 175.5° |
| H117 | C17 | C18 | H218 | 130.4° | 55.6° |
| H217 | C17 | N16 | C15 | 14.6° | 66.1° |
| H217 | C17 | N16 | C18 | 120.0° | 119.9° |
| H217 | C17 | N16 | C25 | 107.1° | 57.8° |
| H217 | C17 | C18 | C19 | 109.6° | 55.6° |
| H217 | C17 | C18 | H118 | 130.4° | 64.5° |
| H217 | C17 | C18 | H218 | 10.4° | 175.6° |
| C21 | C20 | H20 | C19 | 180.0° | 179.8° |
| C20 | C21 | H21 | C22 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C20 | C19 | C24 | 0.3° | 0.0° |
| C21 | C20 | C19 | C18 | 179.3° | 179.5° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C19 | C24 | 179.7° | 179.8° |
| H20 | C20 | C19 | C18 | 0.7° | 0.3° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H21 | C21 | C20 | C19 | 179.8° | 179.7° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| C21 | C22 | H22 | C23 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.4° | 0.7° |
| C22 | C21 | C20 | C19 | 0.2° | 0.2° |
| C21 | C22 | C23 | H23 | 179.6° | 179.7° |
| H22 | C22 | C23 | C24 | 179.6° | 179.4° |
| H22 | C22 | C23 | H23 | 0.4° | 0.4° |
| C23 | C24 | C19 | H24 | 180.0° | 179.1° |
| C23 | C24 | C19 | C18 | 179.6° | 179.9° |
| C23 | C24 | C19 | C20 | 0.0° | 0.6° |
| C24 | C23 | C22 | H23 | 180.0° | 179.0° |
| C24 | C19 | C18 | C20 | 179.6° | 179.5° |
| C24 | C19 | C18 | C17 | 173.2° | 90.1° |
| C24 | C19 | C18 | H118 | 53.2° | 30.0° |
| C24 | C19 | C18 | H218 | 66.8° | 150.0° |
| C19 | C24 | C23 | C22 | 0.3° | 0.9° |
| C19 | C24 | C23 | H23 | 179.7° | 179.9° |
| H24 | C24 | C19 | C18 | 0.4° | 0.8° |
| H24 | C24 | C19 | C20 | 180.0° | 179.7° |
| H24 | C24 | C23 | C22 | 179.7° | 180.0° |
| H24 | C24 | C23 | H23 | 0.3° | 1.0° |
| C26 | C25 | N16 | C15 | 138.8° | 64.3° |
| C26 | C25 | N16 | C17 | 97.7° | 59.7° |
| C26 | C25 | N16 | H125 | 120.0° | 120.0° |
| C26 | C25 | N16 | H225 | 120.0° | 120.0° |
| C26 | C25 | H125 | H225 | 116.7° | 120.0° |
| C25 | C26 | O27 | O28 | 178.4° | 180.0° |
| C25 | C26 | O27 | H25 | 178.4° | 180.0° |
| O04 | C03 | O02 | C05 | 178.2° | 179.9° |
| O04 | C03 | O02 | C01 | 76.2° | 0.1° |
| O04 | C03 | C05 | N12 | 165.0° | 0.1° |
| O04 | C03 | C05 | H05 | 75.3° | 119.9° |
| O04 | C03 | C05 | C06 | 41.4° | 120.1° |
| C03 | O02 | C01 | H101 | 180.0° | 60.0° |
| C03 | O02 | C01 | H201 | 60.0° | 60.0° |
| C03 | O02 | C01 | H301 | 60.0° | 180.0° |
| O02 | C03 | C05 | N12 | 16.9° | 180.0° |
| O02 | C03 | C05 | H05 | 102.8° | 60.0° |
| O02 | C03 | C05 | C06 | 140.5° | 60.0° |
| C05 | C03 | O02 | C01 | 105.7° | 180.0° |
| C03 | C05 | N12 | H05 | 116.2° | 120.0° |
| C03 | C05 | N12 | C06 | 126.6° | 120.0° |
| C03 | C05 | H05 | C06 | 121.9° | 120.0° |
| C03 | C05 | C06 | C07 | 147.3° | 175.0° |
| C03 | C05 | C06 | H106 | 27.2° | 65.0° |
| C03 | C05 | C06 | H206 | 92.7° | 55.0° |
| O02 | C01 | H101 | H201 | 120.0° | 120.0° |
| O02 | C01 | H101 | H301 | 120.0° | 120.1° |
| O02 | C01 | H201 | H301 | 120.0° | 120.0° |
| H101 | C01 | H201 | H301 | 120.0° | 120.0° |
| N12 | C05 | H05 | C06 | 118.7° | 120.0° |
| N12 | C05 | C06 | C07 | 88.4° | 65.0° |
| N12 | C05 | C06 | H106 | 151.6° | 55.0° |
| N12 | C05 | C06 | H206 | 31.6° | 175.0° |
| C05 | N12 | C13 | O14 | 1.1° | 0.0° |
| H05 | C05 | C06 | C07 | 31.4° | 55.0° |
| H05 | C05 | C06 | H106 | 88.6° | 175.0° |
| H05 | C05 | C06 | H206 | 151.4° | 65.0° |
| C07 | C06 | C05 | H106 | 120.0° | 120.0° |
| C07 | C06 | C05 | H206 | 120.0° | 120.0° |
| C07 | C06 | H106 | H206 | 117.9° | 120.0° |
| C06 | C07 | C08 | N11 | 179.3° | 179.5° |
| C06 | C07 | C08 | N09 | 179.9° | 179.9° |
| C06 | C07 | C08 | H08 | 0.1° | 0.2° |
| C06 | C07 | N11 | C10 | 179.5° | 179.8° |
| C06 | C07 | N11 | HN11 | 0.5° | 0.4° |
| C05 | C06 | H106 | H206 | 117.9° | 120.0° |
| C05 | C06 | C07 | C08 | 31.8° | 85.1° |
| C05 | C06 | C07 | N11 | 149.0° | 95.5° |
| H106 | C06 | C07 | C08 | 151.8° | 34.9° |
| H106 | C06 | C07 | N11 | 29.0° | 144.5° |
| H206 | C06 | C07 | C08 | 88.2° | 154.9° |
| H206 | C06 | C07 | N11 | 91.0° | 24.5° |
| C07 | C08 | N09 | H08 | 180.0° | 179.9° |
| C08 | C07 | N11 | C10 | 1.2° | 0.3° |
| C08 | C07 | N11 | HN11 | 178.9° | 179.9° |
| N09 | C08 | C07 | N11 | 0.8° | 0.4° |
| C08 | N09 | C10 | N11 | 0.6° | 0.3° |
| H08 | C08 | C07 | N11 | 179.2° | 179.7° |
| C07 | N11 | C10 | HN11 | 180.0° | 179.8° |
| O14 | C13 | C15 | N16 | 4.3° | 0.0° |
| C15 | N16 | C17 | C25 | 121.8° | 123.9° |
| C15 | N16 | C25 | H125 | 18.8° | 175.8° |
| C15 | N16 | C25 | H225 | 101.3° | 55.8° |
| C15 | N16 | C17 | C18 | 134.7° | 174.0° |
| C17 | N16 | C25 | H125 | 142.3° | 60.3° |
| C17 | N16 | C25 | H225 | 22.3° | 179.7° |
| N16 | C17 | C18 | C19 | 130.4° | 175.5° |
| N16 | C17 | C18 | H118 | 10.4° | 55.5° |
| N16 | C17 | C18 | H218 | 109.6° | 64.5° |
| N16 | C25 | H125 | H225 | 116.7° | 120.0° |
| N16 | C25 | C26 | O27 | 38.1° | 174.1° |
| N16 | C25 | C26 | O28 | 143.4° | 6.0° |
| C25 | N16 | C17 | C18 | 12.9° | 62.1° |
| H125 | C25 | C26 | O27 | 158.2° | 54.1° |
| H125 | C25 | C26 | O28 | 23.4° | 125.9° |
| H225 | C25 | C26 | O27 | 81.9° | 65.9° |
| H225 | C25 | C26 | O28 | 96.6° | 114.1° |
| H25 | O27 | C26 | O28 | 0.0° | 0.0° |
| C19 | C18 | C17 | H118 | 120.0° | 120.1° |
| C19 | C18 | C17 | H218 | 120.0° | 120.0° |
| C19 | C18 | H118 | H218 | 115.7° | 120.0° |
| C17 | C18 | H118 | H218 | 115.8° | 119.9° |
| C17 | C18 | C19 | C20 | 7.2° | 89.4° |
| H118 | C18 | C19 | C20 | 127.2° | 150.5° |
| H218 | C18 | C19 | C20 | 112.8° | 30.5° |
