MP9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C24 | sing | 1.49Å | 1.50Å | |
| C1 | C5 | sing | 1.44Å | 1.43Å | |
| C1 | C2 | doub | 1.33Å | 1.37Å | |
| C2 | C6 | sing | 1.47Å | 1.45Å | |
| C2 | O3 | sing | 1.40Å | 1.36Å | |
| O3 | N4 | sing | 1.42Å | 1.42Å | |
| N4 | C5 | doub | 1.29Å | 1.32Å | |
| C5 | O23 | sing | 1.34Å | 1.34Å | |
| C6 | N10 | doub | 1.29Å | 1.34Å | |
| C6 | N7 | sing | 1.38Å | 1.35Å | |
| N7 | N8 | doub | 1.26Å | 1.32Å | |
| N8 | N9 | sing | 1.35Å | 1.32Å | |
| N9 | N10 | sing | 1.34Å | 1.31Å | |
| N9 | C11 | sing | 1.43Å | 1.48Å | |
| C11 | C15 | sing | 1.50Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.34Å | 1.43Å | Aromatic |
| C12 | C17 | sing | 1.45Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.45Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.35Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | sing | 1.54Å | 1.54Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C25 | C26 | sing | 1.52Å | 1.57Å | |
| C25 | N29 | sing | 1.46Å | 1.52Å | |
| C25 | H25 | sing | 1.10Å | 1.10Å | |
| C26 | O27 | doub | 1.22Å | 1.26Å | |
| C26 | O28 | sing | 1.36Å | 1.25Å | |
| O28 | HO28 | sing | 0.98Å | 0.95Å | |
| N29 | H291 | sing | 1.00Å | 1.00Å | |
| N29 | H292 | sing | 1.00Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C1 | C5 | 127.2° | 128.1° |
| C24 | C1 | C2 | 130.1° | 128.1° |
| C1 | C24 | C25 | 114.5° | 115.4° |
| C1 | C24 | H241 | 107.9° | 109.5° |
| C1 | C24 | H242 | 106.7° | 109.1° |
| C5 | C1 | C2 | 102.7° | 97.4° |
| C1 | C5 | N4 | 113.0° | 117.8° |
| C1 | C5 | O23 | 122.6° | 119.8° |
| C1 | C2 | C6 | 131.0° | 125.2° |
| C1 | C2 | O3 | 111.1° | 115.9° |
| C6 | C2 | O3 | 117.9° | 118.9° |
| C2 | C6 | N10 | 122.3° | 129.9° |
| C2 | C6 | N7 | 125.9° | 116.0° |
| C2 | O3 | N4 | 108.1° | 104.5° |
| O3 | N4 | C5 | 105.0° | 104.2° |
| N4 | C5 | O23 | 124.4° | 122.4° |
| C5 | O23 | HO23 | 109.5° | 114.5° |
| N10 | C6 | N7 | 111.7° | 114.1° |
| C6 | N10 | N9 | 102.8° | 100.5° |
| C6 | N7 | N8 | 105.4° | 106.0° |
| N7 | N8 | N9 | 107.2° | 106.3° |
| N8 | N9 | N10 | 113.0° | 113.1° |
| N8 | N9 | C11 | 123.9° | 85.4° |
| N10 | N9 | C11 | 123.1° | 158.1° |
| N9 | C11 | C15 | 113.8° | 109.8° |
| N9 | C11 | H111 | 108.1° | 107.3° |
| N9 | C11 | H112 | 107.1° | 108.3° |
| C15 | C11 | H111 | 108.1° | 112.0° |
| C15 | C11 | H112 | 107.1° | 111.4° |
| C11 | C15 | C14 | 120.2° | 112.1° |
| C11 | C15 | C16 | 120.2° | 118.2° |
| H111 | C11 | H112 | 112.9° | 107.8° |
| C13 | C12 | C17 | 119.8° | 119.9° |
| C13 | C12 | H12 | 120.1° | 110.1° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H13 | 119.9° | 110.1° |
| C17 | C12 | H12 | 120.1° | 118.6° |
| C12 | C17 | C16 | 119.9° | 120.1° |
| C12 | C17 | H17 | 120.0° | 118.5° |
| C14 | C13 | H13 | 119.9° | 118.5° |
| C13 | C14 | C15 | 120.2° | 120.6° |
| C13 | C14 | H14 | 119.9° | 117.6° |
| C15 | C14 | H14 | 119.9° | 121.8° |
| C14 | C15 | C16 | 119.6° | 118.9° |
| C15 | C16 | C17 | 120.3° | 120.4° |
| C15 | C16 | H16 | 119.9° | 119.0° |
| C17 | C16 | H16 | 119.9° | 120.6° |
| C16 | C17 | H17 | 120.1° | 121.4° |
| C25 | C24 | H241 | 107.8° | 108.6° |
| C25 | C24 | H242 | 106.7° | 109.2° |
| C24 | C25 | C26 | 112.3° | 111.9° |
| C24 | C25 | N29 | 111.0° | 112.5° |
| C24 | C25 | H25 | 106.1° | 109.2° |
| H241 | C24 | H242 | 113.4° | 104.4° |
| C26 | C25 | N29 | 108.2° | 108.0° |
| C26 | C25 | H25 | 109.0° | 107.8° |
| C25 | C26 | O27 | 116.1° | 126.2° |
| C25 | C26 | O28 | 115.6° | 110.4° |
| N29 | C25 | H25 | 110.3° | 107.2° |
| C25 | N29 | H291 | 109.5° | 118.0° |
| C25 | N29 | H292 | 109.5° | 118.0° |
| O27 | C26 | O28 | 128.2° | 123.4° |
| C26 | O28 | HO28 | 109.5° | 111.9° |
| H291 | N29 | H292 | 109.4° | 122.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C1 | C5 | C2 | 179.0° | 153.2° |
| C24 | C1 | C2 | C6 | 0.8° | 28.6° |
| C24 | C1 | C2 | O3 | 179.9° | 151.0° |
| C24 | C1 | C5 | N4 | 177.4° | 151.5° |
| C24 | C1 | C5 | O23 | 3.1° | 28.8° |
| C1 | C24 | C25 | H241 | 120.0° | 123.4° |
| C1 | C24 | C25 | H242 | 117.8° | 123.3° |
| C1 | C24 | H241 | H242 | 118.0° | 116.7° |
| C1 | C24 | C25 | C26 | 137.2° | 59.2° |
| C1 | C24 | C25 | N29 | 101.5° | 179.0° |
| C1 | C24 | C25 | H25 | 18.3° | 60.0° |
| C5 | C1 | C2 | C6 | 178.2° | 178.2° |
| C5 | C1 | C2 | O3 | 1.1° | 2.1° |
| C1 | C5 | N4 | O3 | 4.5° | 0.6° |
| C1 | C5 | N4 | O23 | 179.5° | 179.7° |
| C1 | C5 | O23 | HO23 | 149.6° | 0.1° |
| C5 | C1 | C24 | C25 | 78.5° | 61.5° |
| C5 | C1 | C24 | H241 | 41.5° | 175.6° |
| C5 | C1 | C24 | H242 | 163.7° | 61.9° |
| C1 | C2 | C6 | O3 | 179.3° | 179.6° |
| C1 | C2 | O3 | N4 | 1.5° | 2.0° |
| C2 | C1 | C5 | N4 | 3.6° | 1.7° |
| C2 | C1 | C5 | O23 | 175.9° | 178.0° |
| C1 | C2 | C6 | N10 | 7.2° | 1.0° |
| C1 | C2 | C6 | N7 | 172.8° | 179.3° |
| C2 | C1 | C24 | C25 | 100.2° | 83.9° |
| C2 | C1 | C24 | H241 | 139.8° | 39.0° |
| C2 | C1 | C24 | H242 | 17.5° | 152.7° |
| C6 | C2 | O3 | N4 | 179.1° | 178.3° |
| C2 | C6 | N10 | N7 | 180.0° | 179.7° |
| C2 | C6 | N7 | N8 | 179.9° | 180.0° |
| C2 | C6 | N10 | N9 | 179.9° | 178.5° |
| C2 | O3 | N4 | C5 | 3.6° | 0.7° |
| O3 | C2 | C6 | N10 | 172.1° | 178.6° |
| O3 | C2 | C6 | N7 | 7.9° | 1.0° |
| O3 | N4 | C5 | O23 | 175.0° | 179.1° |
| N4 | C5 | O23 | HO23 | 30.9° | 179.8° |
| N10 | C6 | N7 | N8 | 0.1° | 0.3° |
| C6 | N10 | N9 | N8 | 0.1° | 2.3° |
| C6 | N10 | N9 | C11 | 179.9° | 148.5° |
| C6 | N7 | N8 | N9 | 0.0° | 1.7° |
| N7 | C6 | N10 | N9 | 0.1° | 1.2° |
| N7 | N8 | N9 | N10 | 0.0° | 2.6° |
| N7 | N8 | N9 | C11 | 179.9° | 170.6° |
| N8 | N9 | N10 | C11 | 179.9° | 146.3° |
| N8 | N9 | C11 | C15 | 6.4° | 175.1° |
| N8 | N9 | C11 | H111 | 113.6° | 53.1° |
| N8 | N9 | C11 | H112 | 124.5° | 63.1° |
| N10 | N9 | C11 | C15 | 173.7° | 25.9° |
| N10 | N9 | C11 | H111 | 66.3° | 96.1° |
| N10 | N9 | C11 | H112 | 55.6° | 147.7° |
| N9 | C11 | C15 | H111 | 120.0° | 119.1° |
| N9 | C11 | C15 | H112 | 118.1° | 119.9° |
| N9 | C11 | H111 | H112 | 118.2° | 116.4° |
| N9 | C11 | C15 | C14 | 97.7° | 83.2° |
| N9 | C11 | C15 | C16 | 82.4° | 60.9° |
| C15 | C11 | H111 | H112 | 118.3° | 123.0° |
| C11 | C15 | C14 | C13 | 179.9° | 142.9° |
| C11 | C15 | C14 | C16 | 179.9° | 143.8° |
| C11 | C15 | C14 | H14 | 0.2° | 37.0° |
| C11 | C15 | C16 | C17 | 179.7° | 140.9° |
| C11 | C15 | C16 | H16 | 0.3° | 39.2° |
| H111 | C11 | C15 | C14 | 142.3° | 35.9° |
| H111 | C11 | C15 | C16 | 37.6° | 180.0° |
| H112 | C11 | C15 | C14 | 20.4° | 156.8° |
| H112 | C11 | C15 | C16 | 159.5° | 59.1° |
| C13 | C12 | C17 | H12 | 180.0° | 139.9° |
| C12 | C13 | C14 | H13 | 180.0° | 140.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.6° |
| C12 | C13 | C14 | H14 | 179.9° | 179.5° |
| C13 | C12 | C17 | C16 | 0.1° | 0.3° |
| C13 | C12 | C17 | H17 | 179.9° | 179.5° |
| C17 | C12 | C13 | C14 | 0.0° | 0.1° |
| C17 | C12 | C13 | H13 | 180.0° | 142.9° |
| C12 | C17 | C16 | C15 | 0.2° | 0.1° |
| C12 | C17 | C16 | H17 | 180.0° | 179.8° |
| C12 | C17 | C16 | H16 | 179.8° | 179.8° |
| H12 | C12 | C13 | C14 | 180.0° | 143.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H12 | C12 | C17 | C16 | 179.8° | 140.2° |
| H12 | C12 | C17 | H17 | 0.1° | 39.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 1.0° |
| H13 | C13 | C14 | C15 | 179.9° | 140.6° |
| H13 | C13 | C14 | H14 | 0.0° | 39.5° |
| C14 | C15 | C16 | C17 | 0.2° | 0.8° |
| C14 | C15 | C16 | H16 | 179.9° | 179.1° |
| H14 | C14 | C15 | C16 | 180.0° | 179.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C25 | C24 | H241 | H242 | 117.9° | 116.4° |
| C24 | C25 | C26 | N29 | 122.8° | 124.4° |
| C24 | C25 | C26 | H25 | 117.2° | 120.0° |
| C24 | C25 | N29 | H25 | 117.3° | 120.0° |
| C24 | C25 | C26 | O27 | 126.4° | 90.0° |
| C24 | C25 | C26 | O28 | 53.0° | 90.7° |
| C24 | C25 | N29 | H291 | 125.3° | 140.5° |
| C24 | C25 | N29 | H292 | 5.3° | 52.9° |
| H241 | C24 | C25 | C26 | 17.2° | 64.2° |
| H241 | C24 | C25 | N29 | 138.5° | 57.6° |
| H241 | C24 | C25 | H25 | 101.7° | 176.6° |
| H242 | C24 | C25 | C26 | 105.0° | 177.4° |
| H242 | C24 | C25 | N29 | 16.3° | 55.6° |
| H242 | C24 | C25 | H25 | 136.1° | 63.3° |
| C26 | C25 | N29 | H25 | 119.1° | 116.0° |
| C25 | C26 | O27 | O28 | 179.3° | 179.2° |
| C25 | C26 | O28 | HO28 | 179.3° | 179.4° |
| C26 | C25 | N29 | H291 | 1.7° | 16.5° |
| C26 | C25 | N29 | H292 | 118.3° | 176.9° |
| N29 | C25 | C26 | O27 | 3.6° | 34.4° |
| N29 | C25 | C26 | O28 | 175.8° | 144.9° |
| C25 | N29 | H291 | H292 | 120.0° | 166.0° |
| H25 | C25 | C26 | O27 | 116.4° | 150.0° |
| H25 | C25 | C26 | O28 | 64.2° | 29.3° |
| H25 | C25 | N29 | H291 | 117.5° | 99.5° |
| H25 | C25 | N29 | H292 | 122.6° | 67.1° |
| O27 | C26 | O28 | HO28 | 0.0° | 0.1° |
