M9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N3 | sing | 1.47Å | 1.49Å | |
| C9 | N3 | sing | 1.47Å | 1.48Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C7 | sing | 1.47Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | N4 | sing | 1.47Å | 1.46Å | |
| C13 | N4 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 1.01Å | 1.00Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 1.01Å | 1.00Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N3 | C9 | 113.0° | 111.0° |
| C10 | N3 | H11 | 108.6° | 111.1° |
| N3 | C10 | H13 | 109.5° | 109.4° |
| N3 | C10 | H14 | 109.5° | 109.4° |
| N3 | C10 | H15 | 109.5° | 109.5° |
| N3 | C9 | C8 | 110.7° | 109.5° |
| N3 | C9 | H9 | 109.1° | 109.5° |
| N3 | C9 | H10 | 109.2° | 109.5° |
| C9 | N3 | H11 | 108.6° | 111.0° |
| C9 | C8 | O2 | 119.0° | 120.0° |
| C9 | C8 | N2 | 116.9° | 120.0° |
| C8 | C9 | H9 | 109.2° | 109.4° |
| C8 | C9 | H10 | 109.2° | 109.4° |
| O2 | C8 | N2 | 124.1° | 120.0° |
| C8 | N2 | C7 | 125.1° | 120.1° |
| C8 | N2 | H8 | 117.5° | 120.0° |
| N2 | C7 | C6 | 113.2° | 109.5° |
| N2 | C7 | H6 | 108.5° | 109.5° |
| N2 | C7 | H7 | 108.5° | 109.4° |
| C7 | N2 | H8 | 117.5° | 120.0° |
| C12 | C11 | C6 | 121.7° | 120.0° |
| C11 | C12 | C3 | 121.1° | 120.0° |
| C12 | C11 | H16 | 119.2° | 120.0° |
| C11 | C12 | H17 | 119.5° | 119.9° |
| C11 | C6 | C7 | 121.0° | 120.0° |
| C11 | C6 | C5 | 117.1° | 120.0° |
| C6 | C11 | H16 | 119.1° | 120.0° |
| C12 | C3 | C2 | 119.9° | 120.0° |
| C12 | C3 | C4 | 117.8° | 120.0° |
| C3 | C12 | H17 | 119.5° | 120.0° |
| C7 | C6 | C5 | 121.9° | 120.0° |
| C6 | C7 | H6 | 108.5° | 109.4° |
| C6 | C7 | H7 | 108.5° | 109.5° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C2 | C3 | C4 | 122.3° | 120.0° |
| C3 | C2 | N1 | 114.0° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C2 | N1 | C1 | 122.6° | 120.0° |
| C2 | N1 | H1 | 118.7° | 120.0° |
| N1 | C2 | H2 | 108.3° | 109.5° |
| N1 | C2 | H3 | 108.3° | 109.5° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| O1 | C1 | N1 | 122.9° | 120.0° |
| O1 | C1 | C13 | 120.5° | 120.0° |
| N1 | C1 | C13 | 116.7° | 120.0° |
| C1 | N1 | H1 | 118.7° | 120.0° |
| C1 | C13 | N4 | 113.0° | 109.5° |
| C1 | C13 | H18 | 108.6° | 109.5° |
| C1 | C13 | H19 | 108.6° | 109.5° |
| C14 | N4 | C13 | 110.1° | 111.0° |
| C14 | N4 | H20 | 109.3° | 111.1° |
| N4 | C14 | H22 | 109.5° | 109.5° |
| N4 | C14 | H23 | 109.5° | 109.5° |
| N4 | C14 | H24 | 109.4° | 109.5° |
| N4 | C13 | H18 | 108.6° | 109.4° |
| N4 | C13 | H19 | 108.6° | 109.4° |
| C13 | N4 | H20 | 109.3° | 110.9° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H13 | C10 | H15 | 109.4° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H22 | C14 | H24 | 109.5° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N3 | C9 | H11 | 120.5° | 124.0° |
| C10 | N3 | C9 | C8 | 98.5° | 180.0° |
| C10 | N3 | C9 | H9 | 141.3° | 60.0° |
| C10 | N3 | C9 | H10 | 21.7° | 60.0° |
| N3 | C10 | H13 | H14 | 120.0° | 119.9° |
| N3 | C10 | H13 | H15 | 120.0° | 120.1° |
| N3 | C10 | H14 | H15 | 120.0° | 120.0° |
| N3 | C9 | C8 | H9 | 120.2° | 120.0° |
| N3 | C9 | C8 | H10 | 120.2° | 120.0° |
| N3 | C9 | C8 | O2 | 56.9° | 0.0° |
| N3 | C9 | C8 | N2 | 123.1° | 180.0° |
| N3 | C9 | H9 | H10 | 119.4° | 120.1° |
| C9 | N3 | C10 | H13 | 180.0° | 180.0° |
| C9 | N3 | C10 | H14 | 60.0° | 60.0° |
| C9 | N3 | C10 | H15 | 60.0° | 59.9° |
| C9 | C8 | O2 | N2 | 180.0° | 180.0° |
| C9 | C8 | N2 | C7 | 153.5° | 180.0° |
| C9 | C8 | N2 | H8 | 26.5° | 0.0° |
| C8 | C9 | H9 | H10 | 119.5° | 119.9° |
| C8 | C9 | N3 | H11 | 22.0° | 56.0° |
| O2 | C8 | N2 | C7 | 26.5° | 0.0° |
| O2 | C8 | N2 | H8 | 153.5° | 180.0° |
| O2 | C8 | C9 | H9 | 177.1° | 120.0° |
| O2 | C8 | C9 | H10 | 63.3° | 120.0° |
| C8 | N2 | C7 | H8 | 180.0° | 179.9° |
| C8 | N2 | C7 | C6 | 167.9° | 180.0° |
| C8 | N2 | C7 | H6 | 47.4° | 60.0° |
| C8 | N2 | C7 | H7 | 71.5° | 60.0° |
| N2 | C8 | C9 | H9 | 2.9° | 60.0° |
| N2 | C8 | C9 | H10 | 116.7° | 60.0° |
| N2 | C7 | C6 | C11 | 30.7° | 90.0° |
| N2 | C7 | C6 | H6 | 120.6° | 120.0° |
| N2 | C7 | C6 | H7 | 120.6° | 119.9° |
| N2 | C7 | C6 | C5 | 149.2° | 90.0° |
| N2 | C7 | H6 | H7 | 118.3° | 120.0° |
| C12 | C11 | C6 | H16 | 180.0° | 179.5° |
| C11 | C12 | C3 | H17 | 180.0° | 179.5° |
| C12 | C11 | C6 | C7 | 179.4° | 179.8° |
| C12 | C11 | C6 | C5 | 0.5° | 0.3° |
| C11 | C12 | C3 | C2 | 179.5° | 179.7° |
| C11 | C12 | C3 | C4 | 0.3° | 0.5° |
| C6 | C11 | C12 | C3 | 0.4° | 0.5° |
| C11 | C6 | C7 | C5 | 179.9° | 180.0° |
| C11 | C6 | C5 | C4 | 0.6° | NaN° |
| C11 | C6 | C5 | H5 | 179.4° | 180.0° |
| C11 | C6 | C7 | H6 | 89.8° | 30.0° |
| C11 | C6 | C7 | H7 | 151.3° | 150.0° |
| C6 | C11 | C12 | H17 | 179.6° | 180.0° |
| C12 | C3 | C2 | C4 | 179.8° | 179.8° |
| C12 | C3 | C2 | N1 | 173.5° | 90.2° |
| C12 | C3 | C4 | C5 | 0.3° | 0.3° |
| C12 | C3 | C2 | H2 | 52.8° | 149.7° |
| C12 | C3 | C2 | H3 | 65.9° | 29.8° |
| C12 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | C12 | C11 | H16 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C7 | C6 | C5 | H5 | 0.7° | 0.1° |
| C6 | C7 | H6 | H7 | 118.3° | 120.1° |
| C6 | C7 | N2 | H8 | 12.0° | 0.1° |
| C7 | C6 | C11 | H16 | 0.6° | 0.3° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 90.2° | 150.0° |
| C5 | C6 | C7 | H7 | 28.6° | 29.9° |
| C5 | C6 | C11 | H16 | 179.5° | 179.7° |
| C3 | C2 | N1 | H2 | 120.7° | 120.1° |
| C3 | C2 | N1 | H3 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 179.5° | 179.9° |
| C3 | C2 | N1 | C1 | 133.5° | 180.0° |
| C3 | C2 | N1 | H1 | 46.5° | 0.0° |
| C3 | C2 | H2 | H3 | 117.9° | 120.0° |
| C2 | C3 | C4 | H4 | 0.5° | 0.1° |
| C2 | C3 | C12 | H17 | 0.4° | 0.2° |
| C4 | C3 | C2 | N1 | 6.7° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 127.4° | 30.1° |
| C4 | C3 | C2 | H3 | 113.9° | 150.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C3 | C12 | H17 | 179.8° | 180.0° |
| C2 | N1 | C1 | O1 | 4.1° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C13 | 175.7° | 179.7° |
| N1 | C2 | H2 | H3 | 117.9° | 120.0° |
| O1 | C1 | N1 | C13 | 179.8° | 179.7° |
| O1 | C1 | C13 | N4 | 68.1° | 0.0° |
| O1 | C1 | N1 | H1 | 175.9° | 180.0° |
| O1 | C1 | C13 | H18 | 52.5° | 120.0° |
| O1 | C1 | C13 | H19 | 171.4° | 120.0° |
| N1 | C1 | C13 | N4 | 111.7° | 179.7° |
| C1 | N1 | C2 | H2 | 12.9° | 59.9° |
| C1 | N1 | C2 | H3 | 105.8° | 60.0° |
| N1 | C1 | C13 | H18 | 127.8° | 60.3° |
| N1 | C1 | C13 | H19 | 8.8° | 59.7° |
| C1 | C13 | N4 | C14 | 85.3° | 180.0° |
| C1 | C13 | N4 | H18 | 120.5° | 120.0° |
| C1 | C13 | N4 | H19 | 120.5° | 120.1° |
| C13 | C1 | N1 | H1 | 4.3° | 0.3° |
| C1 | C13 | H18 | H19 | 118.4° | 120.1° |
| C1 | C13 | N4 | H20 | 34.8° | 56.0° |
| C14 | N4 | C13 | H20 | 120.1° | 124.0° |
| C14 | N4 | C13 | H18 | 35.2° | 60.0° |
| C14 | N4 | C13 | H19 | 154.2° | 59.9° |
| N4 | C14 | H22 | H23 | 120.0° | 120.0° |
| N4 | C14 | H22 | H24 | 120.0° | 120.1° |
| N4 | C14 | H23 | H24 | 120.0° | 120.1° |
| N4 | C13 | H18 | H19 | 118.4° | 119.9° |
| C13 | N4 | C14 | H22 | 180.0° | 180.0° |
| C13 | N4 | C14 | H23 | 60.0° | 60.0° |
| C13 | N4 | C14 | H24 | 60.0° | 60.0° |
| H1 | N1 | C2 | H2 | 167.2° | 120.1° |
| H1 | N1 | C2 | H3 | 74.2° | 120.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H6 | C7 | N2 | H8 | 132.6° | 119.9° |
| H7 | C7 | N2 | H8 | 108.5° | 120.1° |
| H9 | C9 | N3 | H11 | 98.2° | 63.9° |
| H10 | C9 | N3 | H11 | 142.2° | 176.0° |
| H11 | N3 | C10 | H13 | 59.5° | 56.1° |
| H11 | N3 | C10 | H14 | 60.5° | 63.9° |
| H11 | N3 | C10 | H15 | 179.5° | 176.1° |
| H13 | C10 | H14 | H15 | 119.9° | 120.0° |
| H16 | C11 | C12 | H17 | 0.4° | 0.5° |
| H18 | C13 | N4 | H20 | 155.3° | 64.0° |
| H19 | C13 | N4 | H20 | 85.7° | 176.1° |
| H20 | N4 | C14 | H22 | 59.9° | 56.1° |
| H20 | N4 | C14 | H23 | 60.1° | 63.9° |
| H20 | N4 | C14 | H24 | 179.9° | 176.1° |
| H22 | C14 | H23 | H24 | 120.0° | 120.0° |
