MGH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H301 | sing | 1.09Å | 1.10Å | |
| O02 | C03 | sing | 1.34Å | 1.47Å | |
| O02 | C01 | sing | 1.45Å | 1.45Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C03 | O04 | doub | 1.21Å | 1.22Å | |
| C05 | N12 | sing | 1.47Å | 1.47Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C06 | H106 | sing | 1.09Å | 1.10Å | |
| C06 | H206 | sing | 1.09Å | 1.10Å | |
| C07 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.40Å | Aromatic |
| C08 | C07 | doub | 1.35Å | 1.38Å | Aromatic |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N09 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| C10 | N11 | doub | 1.31Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | N12 | sing | 1.35Å | 1.36Å | |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| O14 | C13 | doub | 1.21Å | 1.22Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| N16 | C15 | sing | 1.47Å | 1.49Å | |
| N16 | C17 | sing | 1.46Å | 1.50Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| C18 | O19 | sing | 1.34Å | 1.26Å | |
| C18 | O20 | doub | 1.21Å | 1.25Å | |
| C21 | N16 | sing | 1.35Å | 1.46Å | |
| O22 | C21 | doub | 1.21Å | 1.21Å | |
| C23 | C21 | sing | 1.51Å | 1.55Å | |
| C23 | H123 | sing | 1.09Å | 1.10Å | |
| C23 | H223 | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C24 | H124 | sing | 1.09Å | 1.10Å | |
| C24 | H224 | sing | 1.09Å | 1.10Å | |
| C25 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| O19 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H101 | C01 | H201 | 109.5° | 109.4° |
| H101 | C01 | H301 | 109.4° | 109.5° |
| H101 | C01 | O02 | 109.5° | 109.5° |
| H201 | C01 | H301 | 109.5° | 109.4° |
| H201 | C01 | O02 | 109.4° | 109.5° |
| H301 | C01 | O02 | 109.5° | 109.5° |
| C03 | O02 | C01 | 117.0° | 117.0° |
| O02 | C03 | C05 | 132.5° | 120.0° |
| O02 | C03 | O04 | 111.5° | 120.0° |
| C05 | C03 | O04 | 116.0° | 120.0° |
| C03 | C05 | N12 | 120.8° | 109.5° |
| C03 | C05 | H05 | 100.3° | 109.5° |
| C03 | C05 | C06 | 110.6° | 109.5° |
| N12 | C05 | H05 | 100.7° | 109.5° |
| N12 | C05 | C06 | 110.3° | 109.5° |
| C05 | N12 | HN12 | 114.3° | 120.0° |
| C05 | N12 | C13 | 131.4° | 120.0° |
| H05 | C05 | C06 | 113.3° | 109.4° |
| C07 | C06 | C05 | 113.0° | 109.5° |
| C07 | C06 | H106 | 108.3° | 109.5° |
| C07 | C06 | H206 | 108.3° | 109.5° |
| C06 | C07 | N11 | 126.8° | 126.0° |
| C06 | C07 | C08 | 127.9° | 126.0° |
| C05 | C06 | H106 | 108.3° | 109.4° |
| C05 | C06 | H206 | 108.3° | 109.4° |
| H106 | C06 | H206 | 110.6° | 109.5° |
| N11 | C07 | C08 | 105.3° | 108.0° |
| C07 | N11 | C10 | 110.1° | 109.3° |
| N09 | C08 | C07 | 109.7° | 106.8° |
| N09 | C08 | H08 | 125.2° | 126.6° |
| C08 | N09 | C10 | 106.3° | 107.2° |
| C08 | N09 | HN09 | 126.8° | 126.4° |
| C07 | C08 | H08 | 125.2° | 126.6° |
| C10 | N09 | HN09 | 126.8° | 126.4° |
| N09 | C10 | N11 | 108.5° | 108.7° |
| N09 | C10 | H10 | 125.8° | 125.7° |
| N11 | C10 | H10 | 125.7° | 125.7° |
| HN12 | N12 | C13 | 114.3° | 120.0° |
| N12 | C13 | C15 | 111.8° | 120.0° |
| N12 | C13 | O14 | 128.9° | 120.0° |
| C15 | C13 | O14 | 119.2° | 120.0° |
| C13 | C15 | H115 | 104.7° | 109.5° |
| C13 | C15 | H215 | 104.7° | 109.5° |
| C13 | C15 | N16 | 124.5° | 109.5° |
| H115 | C15 | H215 | 113.8° | 109.5° |
| H115 | C15 | N16 | 104.7° | 109.5° |
| H215 | C15 | N16 | 104.8° | 109.4° |
| C15 | N16 | C17 | 104.3° | 120.0° |
| C15 | N16 | C21 | 120.0° | 120.0° |
| N16 | C17 | C18 | 112.1° | 109.5° |
| N16 | C17 | H117 | 108.6° | 109.5° |
| N16 | C17 | H217 | 108.6° | 109.5° |
| C17 | N16 | C21 | 108.9° | 120.0° |
| C18 | C17 | H117 | 108.6° | 109.4° |
| C18 | C17 | H217 | 108.6° | 109.4° |
| C17 | C18 | O19 | 118.9° | 120.0° |
| C17 | C18 | O20 | 116.5° | 120.0° |
| H117 | C17 | H217 | 110.4° | 109.5° |
| O19 | C18 | O20 | 124.6° | 120.0° |
| C18 | O19 | H24 | 109.5° | 117.0° |
| N16 | C21 | O22 | 117.3° | 120.0° |
| N16 | C21 | C23 | 123.5° | 120.0° |
| O22 | C21 | C23 | 119.1° | 120.0° |
| C21 | C23 | H123 | 107.4° | 109.5° |
| C21 | C23 | H223 | 107.4° | 109.5° |
| C21 | C23 | C24 | 115.7° | 109.5° |
| H123 | C23 | H223 | 111.4° | 109.4° |
| H123 | C23 | C24 | 107.4° | 109.5° |
| H223 | C23 | C24 | 107.5° | 109.4° |
| C25 | C24 | C23 | 118.6° | 109.5° |
| C25 | C24 | H124 | 106.6° | 109.4° |
| C25 | C24 | H224 | 106.5° | 109.5° |
| C24 | C25 | C30 | 120.6° | 120.0° |
| C24 | C25 | C26 | 120.3° | 120.0° |
| C23 | C24 | H124 | 106.5° | 109.5° |
| C23 | C24 | H224 | 106.5° | 109.4° |
| H124 | C24 | H224 | 112.3° | 109.5° |
| C30 | C25 | C26 | 119.0° | 120.0° |
| C25 | C30 | C29 | 121.7° | 120.0° |
| C25 | C30 | H30 | 119.1° | 120.0° |
| C27 | C26 | C25 | 119.4° | 120.0° |
| C27 | C26 | H26 | 120.3° | 120.0° |
| C26 | C27 | C28 | 121.1° | 120.0° |
| C26 | C27 | H27 | 119.4° | 120.0° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| C28 | C27 | H27 | 119.5° | 120.0° |
| C27 | C28 | C29 | 120.1° | 119.9° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | H29 | 120.7° | 120.0° |
| C28 | C29 | C30 | 118.6° | 120.0° |
| H29 | C29 | C30 | 120.7° | 120.0° |
| C29 | C30 | H30 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H101 | C01 | H201 | H301 | 120.0° | 120.0° |
| H101 | C01 | H201 | O02 | 120.1° | 120.0° |
| H101 | C01 | H301 | O02 | 120.0° | 120.0° |
| H101 | C01 | O02 | C03 | 180.0° | 60.0° |
| H201 | C01 | H301 | O02 | 120.0° | 120.0° |
| H201 | C01 | O02 | C03 | 60.0° | 180.0° |
| H301 | C01 | O02 | C03 | 60.0° | 60.0° |
| O02 | C03 | C05 | O04 | 179.8° | 180.0° |
| O02 | C03 | C05 | N12 | 34.2° | 180.0° |
| O02 | C03 | C05 | H05 | 143.4° | 60.0° |
| O02 | C03 | C05 | C06 | 96.7° | 60.0° |
| C01 | O02 | C03 | C05 | 153.4° | 180.0° |
| C01 | O02 | C03 | O04 | 26.8° | 0.0° |
| C03 | C05 | N12 | H05 | 109.0° | 120.0° |
| C03 | C05 | N12 | C06 | 131.0° | 120.0° |
| C03 | C05 | H05 | C06 | 117.9° | 120.0° |
| C03 | C05 | C06 | C07 | 117.6° | 175.0° |
| C03 | C05 | C06 | H106 | 122.4° | 55.0° |
| C03 | C05 | C06 | H206 | 2.4° | 65.0° |
| C03 | C05 | N12 | HN12 | 106.1° | 94.9° |
| C03 | C05 | N12 | C13 | 73.9° | 85.0° |
| O04 | C03 | C05 | N12 | 146.0° | 0.0° |
| O04 | C03 | C05 | H05 | 36.9° | 120.0° |
| O04 | C03 | C05 | C06 | 83.0° | 120.0° |
| N12 | C05 | H05 | C06 | 117.8° | 120.0° |
| N12 | C05 | C06 | C07 | 106.2° | 65.0° |
| N12 | C05 | C06 | H106 | 13.8° | 175.0° |
| N12 | C05 | C06 | H206 | 133.8° | 55.1° |
| C05 | N12 | HN12 | C13 | 180.0° | 180.0° |
| C05 | N12 | C13 | C15 | 179.1° | 180.0° |
| C05 | N12 | C13 | O14 | 1.9° | 0.0° |
| H05 | C05 | C06 | C07 | 5.8° | 55.0° |
| H05 | C05 | C06 | H106 | 125.8° | 65.0° |
| H05 | C05 | C06 | H206 | 114.2° | 175.1° |
| H05 | C05 | N12 | HN12 | 2.8° | 145.0° |
| H05 | C05 | N12 | C13 | 177.2° | 35.0° |
| C07 | C06 | C05 | H106 | 120.0° | 120.0° |
| C07 | C06 | C05 | H206 | 120.0° | 120.1° |
| C07 | C06 | H106 | H206 | 118.6° | 120.1° |
| C06 | C07 | N11 | C08 | 178.2° | 179.7° |
| C06 | C07 | C08 | N09 | 179.7° | 179.9° |
| C06 | C07 | C08 | H08 | 0.4° | 0.1° |
| C06 | C07 | N11 | C10 | 178.3° | 179.9° |
| C05 | C06 | H106 | H206 | 118.5° | 119.9° |
| C05 | C06 | C07 | N11 | 12.8° | 55.1° |
| C05 | C06 | C07 | C08 | 164.9° | 125.3° |
| C06 | C05 | N12 | HN12 | 122.8° | 25.1° |
| C06 | C05 | N12 | C13 | 57.2° | 154.9° |
| H106 | C06 | C07 | N11 | 132.8° | 175.0° |
| H106 | C06 | C07 | C08 | 45.0° | 5.3° |
| H206 | C06 | C07 | N11 | 107.2° | 64.9° |
| H206 | C06 | C07 | C08 | 75.0° | 114.7° |
| N11 | C07 | C08 | N09 | 2.2° | 0.2° |
| N11 | C07 | C08 | H08 | 177.8° | 179.8° |
| C07 | N11 | C10 | N09 | 2.1° | 0.4° |
| C07 | N11 | C10 | H10 | 177.9° | 179.8° |
| N09 | C08 | C07 | H08 | 180.0° | 180.0° |
| C08 | N09 | C10 | HN09 | 180.0° | 179.9° |
| C08 | N09 | C10 | N11 | 3.4° | 0.2° |
| C08 | N09 | C10 | H10 | 176.7° | 179.9° |
| C07 | C08 | N09 | C10 | 3.5° | 0.0° |
| C07 | C08 | N09 | HN09 | 176.5° | 179.9° |
| C08 | C07 | N11 | C10 | 0.1° | 0.4° |
| H08 | C08 | N09 | C10 | 176.5° | 180.0° |
| H08 | C08 | N09 | HN09 | 3.5° | 0.1° |
| N09 | C10 | N11 | H10 | 180.0° | 179.9° |
| HN09 | N09 | C10 | N11 | 176.7° | 179.8° |
| HN09 | N09 | C10 | H10 | 3.3° | 0.0° |
| HN12 | N12 | C13 | C15 | 0.9° | 0.0° |
| HN12 | N12 | C13 | O14 | 178.1° | 179.9° |
| N12 | C13 | C15 | O14 | 177.5° | 179.9° |
| N12 | C13 | C15 | H115 | 42.7° | 60.1° |
| N12 | C13 | C15 | H215 | 77.3° | 60.0° |
| N12 | C13 | C15 | N16 | 162.7° | 180.0° |
| C13 | C15 | H115 | H215 | 113.8° | 120.0° |
| C13 | C15 | H115 | N16 | 132.4° | 120.0° |
| C13 | C15 | H215 | N16 | 132.4° | 120.0° |
| C13 | C15 | N16 | C17 | 176.3° | 90.0° |
| C13 | C15 | N16 | C21 | 61.6° | 90.0° |
| O14 | C13 | C15 | H115 | 139.8° | 120.0° |
| O14 | C13 | C15 | H215 | 100.2° | 119.9° |
| O14 | C13 | C15 | N16 | 19.8° | 0.1° |
| H115 | C15 | H215 | N16 | 113.8° | 120.0° |
| H115 | C15 | N16 | C17 | 56.3° | 30.0° |
| H115 | C15 | N16 | C21 | 178.5° | 150.0° |
| H215 | C15 | N16 | C17 | 63.8° | 150.0° |
| H215 | C15 | N16 | C21 | 58.4° | 30.0° |
| C15 | N16 | C17 | C21 | 129.3° | 180.0° |
| C15 | N16 | C17 | C18 | 78.0° | 90.0° |
| C15 | N16 | C17 | H117 | 42.0° | 150.0° |
| C15 | N16 | C17 | H217 | 162.0° | 30.0° |
| C15 | N16 | C21 | O22 | 60.1° | 0.0° |
| C15 | N16 | C21 | C23 | 124.0° | 180.0° |
| N16 | C17 | C18 | H117 | 120.0° | 120.0° |
| N16 | C17 | C18 | H217 | 120.0° | 120.0° |
| N16 | C17 | H117 | H217 | 118.9° | 120.1° |
| N16 | C17 | C18 | O19 | 37.3° | 180.0° |
| N16 | C17 | C18 | O20 | 142.4° | 0.0° |
| C17 | N16 | C21 | O22 | 180.0° | 180.0° |
| C17 | N16 | C21 | C23 | 4.1° | 0.0° |
| C18 | C17 | H117 | H217 | 118.9° | 119.9° |
| C17 | C18 | O19 | O20 | 179.7° | 180.0° |
| C18 | C17 | N16 | C21 | 152.7° | 90.0° |
| C17 | C18 | O19 | H24 | 179.7° | 180.0° |
| H117 | C17 | C18 | O19 | 82.7° | 59.9° |
| H117 | C17 | C18 | O20 | 97.6° | 120.0° |
| H117 | C17 | N16 | C21 | 87.3° | 30.0° |
| H217 | C17 | C18 | O19 | 157.3° | 60.0° |
| H217 | C17 | C18 | O20 | 22.5° | 120.0° |
| H217 | C17 | N16 | C21 | 32.8° | 150.0° |
| O20 | C18 | O19 | H24 | 0.0° | 0.0° |
| N16 | C21 | O22 | C23 | 176.1° | 179.9° |
| N16 | C21 | C23 | H123 | 126.6° | 59.9° |
| N16 | C21 | C23 | H223 | 6.7° | 60.0° |
| N16 | C21 | C23 | C24 | 113.4° | 180.0° |
| O22 | C21 | C23 | H123 | 49.2° | 120.0° |
| O22 | C21 | C23 | H223 | 169.2° | 120.0° |
| O22 | C21 | C23 | C24 | 70.8° | 0.1° |
| C21 | C23 | H123 | H223 | 117.4° | 120.0° |
| C21 | C23 | H123 | C24 | 125.1° | 120.1° |
| C21 | C23 | H223 | C24 | 125.1° | 120.0° |
| C21 | C23 | C24 | C25 | 172.4° | 179.9° |
| C21 | C23 | C24 | H124 | 67.6° | 60.0° |
| C21 | C23 | C24 | H224 | 52.4° | 60.1° |
| H123 | C23 | H223 | C24 | 117.4° | 120.0° |
| H123 | C23 | C24 | C25 | 67.6° | 59.9° |
| H123 | C23 | C24 | H124 | 52.4° | 179.9° |
| H123 | C23 | C24 | H224 | 172.4° | 60.1° |
| H223 | C23 | C24 | C25 | 52.4° | 60.0° |
| H223 | C23 | C24 | H124 | 172.4° | 60.0° |
| H223 | C23 | C24 | H224 | 67.6° | 180.0° |
| C25 | C24 | C23 | H124 | 120.0° | 120.0° |
| C25 | C24 | C23 | H224 | 120.0° | 120.0° |
| C25 | C24 | H124 | H224 | 116.3° | 120.0° |
| C24 | C25 | C30 | C26 | 177.7° | 179.7° |
| C24 | C25 | C26 | C27 | 179.2° | 180.0° |
| C24 | C25 | C26 | H26 | 0.9° | 0.0° |
| C24 | C25 | C30 | C29 | 179.5° | 179.8° |
| C24 | C25 | C30 | H30 | 0.5° | 0.0° |
| C23 | C24 | H124 | H224 | 116.2° | 120.0° |
| C23 | C24 | C25 | C30 | 83.1° | 90.0° |
| C23 | C24 | C25 | C26 | 99.3° | 89.7° |
| H124 | C24 | C25 | C30 | 157.0° | 30.0° |
| H124 | C24 | C25 | C26 | 20.7° | 150.3° |
| H224 | C24 | C25 | C30 | 36.9° | 150.0° |
| H224 | C24 | C25 | C26 | 140.8° | 30.3° |
| C30 | C25 | C26 | C27 | 1.4° | 0.3° |
| C30 | C25 | C26 | H26 | 178.6° | 179.7° |
| C25 | C30 | C29 | C28 | 1.0° | 0.4° |
| C25 | C30 | C29 | H29 | 178.9° | 179.7° |
| C25 | C30 | C29 | H30 | 180.0° | 179.8° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C26 | C27 | C28 | H28 | 179.6° | 180.0° |
| C25 | C26 | C27 | C28 | 0.4° | 0.1° |
| C25 | C26 | C27 | H27 | 179.7° | 179.9° |
| C26 | C25 | C30 | C29 | 1.8° | 0.5° |
| C26 | C25 | C30 | H30 | 178.2° | 179.7° |
| H26 | C26 | C27 | C28 | 179.6° | 180.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.0° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.2° |
| H27 | C27 | C28 | C29 | 179.6° | 180.0° |
| H27 | C27 | C28 | H28 | 0.4° | 0.0° |
| C28 | C29 | H29 | C30 | 180.0° | 179.9° |
| C28 | C29 | C30 | H30 | 179.0° | 179.8° |
| H28 | C28 | C29 | H29 | 0.0° | 0.0° |
| H28 | C28 | C29 | C30 | 179.9° | 179.8° |
| H29 | C29 | C30 | H30 | 1.1° | 0.1° |
