M9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.42Å | |
| N | C7 | sing | 1.39Å | 1.37Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C19 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N4 | sing | 1.39Å | 1.38Å | |
| N2 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.38Å | |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C11 | sing | 1.35Å | 1.39Å | |
| N3 | C11 | sing | 1.35Å | 1.38Å | |
| N3 | C13 | sing | 1.47Å | 1.48Å | |
| C11 | O | doub | 1.22Å | 1.22Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | O1 | sing | 1.43Å | 1.43Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.8° | 120.0° |
| C | C1 | C6 | 121.9° | 120.0° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.5° | 109.5° |
| C2 | C1 | C6 | 118.3° | 119.9° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H1 | 119.5° | 119.9° |
| C1 | C6 | N | 118.7° | 120.0° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C8 | N1 | C7 | 115.8° | 121.0° |
| N1 | C8 | C9 | 123.6° | 118.8° |
| N1 | C8 | H2 | 118.2° | 120.6° |
| N1 | C7 | N | 118.2° | 119.0° |
| N1 | C7 | N2 | 126.4° | 122.0° |
| C6 | N | C7 | 127.5° | 120.0° |
| N | C6 | C5 | 120.7° | 120.0° |
| C6 | N | H20 | 116.2° | 120.0° |
| N | C7 | N2 | 115.4° | 119.0° |
| C7 | N | H20 | 116.3° | 120.0° |
| C2 | C3 | O2 | 117.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H1 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H24 | 119.9° | 120.0° |
| C8 | C9 | C10 | 114.8° | 118.7° |
| C8 | C9 | N4 | 138.3° | 134.5° |
| C9 | C8 | H2 | 118.2° | 120.6° |
| C7 | N2 | C10 | 115.8° | 120.4° |
| O2 | C3 | C4 | 122.5° | 120.0° |
| C3 | O2 | C19 | 118.0° | 117.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H25 | 120.1° | 120.0° |
| C4 | C5 | H24 | 119.9° | 120.0° |
| C5 | C4 | H25 | 120.1° | 120.0° |
| O2 | C19 | H12 | 109.5° | 109.4° |
| O2 | C19 | H13 | 109.5° | 109.5° |
| O2 | C19 | H14 | 109.5° | 109.5° |
| C10 | C9 | N4 | 106.9° | 106.8° |
| C9 | C10 | N2 | 123.6° | 119.0° |
| C9 | C10 | N3 | 107.4° | 106.8° |
| C9 | N4 | C12 | 125.9° | 125.9° |
| C9 | N4 | C11 | 109.6° | 108.1° |
| N2 | C10 | N3 | 129.0° | 134.2° |
| C10 | N3 | C11 | 109.5° | 108.7° |
| C10 | N3 | C13 | 126.2° | 125.6° |
| C12 | N4 | C11 | 124.5° | 126.0° |
| N4 | C12 | H3 | 109.5° | 109.5° |
| N4 | C12 | H4 | 109.5° | 109.5° |
| N4 | C12 | H5 | 109.5° | 109.5° |
| N4 | C11 | N3 | 106.6° | 109.7° |
| N4 | C11 | O | 126.7° | 125.2° |
| C11 | N3 | C13 | 122.4° | 125.7° |
| N3 | C11 | O | 126.7° | 125.2° |
| N3 | C13 | C14 | 112.2° | 109.4° |
| N3 | C13 | C18 | 112.0° | 109.5° |
| N3 | C13 | H6 | 106.8° | 109.5° |
| C13 | C14 | C15 | 111.0° | 109.5° |
| C14 | C13 | C18 | 112.8° | 109.5° |
| C14 | C13 | H6 | 106.2° | 109.5° |
| C13 | C14 | H7 | 109.1° | 109.5° |
| C13 | C14 | H8 | 109.1° | 109.5° |
| C14 | C15 | C16 | 111.4° | 109.5° |
| C15 | C14 | H7 | 109.1° | 109.5° |
| C15 | C14 | H8 | 109.1° | 109.5° |
| C14 | C15 | H9 | 109.0° | 109.5° |
| C14 | C15 | H10 | 109.0° | 109.5° |
| C13 | C18 | C17 | 110.2° | 109.5° |
| C18 | C13 | H6 | 106.3° | 109.5° |
| C13 | C18 | H15 | 109.3° | 109.5° |
| C13 | C18 | H16 | 109.3° | 109.5° |
| C18 | C17 | C16 | 111.4° | 109.5° |
| C17 | C18 | H15 | 109.3° | 109.4° |
| C17 | C18 | H16 | 109.3° | 109.5° |
| C18 | C17 | H17 | 109.0° | 109.4° |
| C18 | C17 | H18 | 109.0° | 109.5° |
| C15 | C16 | C17 | 110.3° | 109.4° |
| C15 | C16 | O1 | 109.8° | 109.4° |
| C16 | C15 | H9 | 109.0° | 109.5° |
| C16 | C15 | H10 | 109.0° | 109.5° |
| C15 | C16 | H11 | 108.6° | 109.5° |
| C17 | C16 | O1 | 109.7° | 109.5° |
| C17 | C16 | H11 | 108.6° | 109.5° |
| C16 | C17 | H17 | 109.0° | 109.5° |
| C16 | C17 | H18 | 109.0° | 109.5° |
| O1 | C16 | H11 | 109.8° | 109.5° |
| C16 | O1 | H19 | 109.5° | 114.0° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.4° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 179.8° | 179.7° |
| C | C1 | C6 | N | 0.2° | 0.3° |
| C | C1 | C2 | C3 | 179.8° | 179.7° |
| C | C1 | C6 | C5 | 179.7° | 179.7° |
| C | C1 | C2 | H1 | 0.2° | 0.3° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H23 | 120.0° | 120.0° |
| C2 | C1 | C6 | N | 180.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | O2 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | C | H21 | 90.1° | 90.0° |
| C2 | C1 | C | H22 | 149.9° | 150.0° |
| C2 | C1 | C | H23 | 29.9° | 30.0° |
| C1 | C6 | N | C5 | 179.9° | 180.0° |
| C1 | C6 | N | C7 | 133.3° | 147.5° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C1 | C2 | H1 | 179.6° | 180.0° |
| C1 | C6 | N | H20 | 46.7° | 32.5° |
| C6 | C1 | C | H21 | 90.1° | 90.3° |
| C6 | C1 | C | H22 | 29.9° | 29.7° |
| C6 | C1 | C | H23 | 149.8° | 149.7° |
| C1 | C6 | C5 | H24 | 179.8° | 180.0° |
| C8 | N1 | C7 | N | 179.9° | 179.7° |
| N1 | C8 | C9 | H2 | 180.0° | 180.0° |
| C8 | N1 | C7 | N2 | 0.1° | 0.0° |
| N1 | C8 | C9 | C10 | 0.1° | 0.0° |
| N1 | C8 | C9 | N4 | 179.3° | 179.9° |
| N1 | C7 | N | C6 | 171.2° | 6.3° |
| N1 | C7 | N | N2 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 0.1° | 0.0° |
| N1 | C7 | N2 | C10 | 0.1° | 0.0° |
| C7 | N1 | C8 | H2 | 179.9° | 180.0° |
| N1 | C7 | N | H20 | 8.9° | 173.8° |
| C6 | N | C7 | H20 | 180.0° | 179.9° |
| C6 | N | C7 | N2 | 8.9° | 174.0° |
| N | C6 | C5 | C4 | 179.8° | 180.0° |
| N | C6 | C5 | H24 | 0.2° | 0.0° |
| C7 | N | C6 | C5 | 46.8° | 32.5° |
| N | C7 | N2 | C10 | 179.9° | 179.7° |
| C2 | C3 | O2 | C4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | O2 | C19 | 169.3° | 180.0° |
| C2 | C3 | C4 | H25 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H24 | 180.0° | 180.0° |
| C5 | C6 | N | H20 | 133.2° | 147.5° |
| C6 | C5 | C4 | H25 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 179.4° | 179.9° |
| C8 | C9 | C10 | N2 | 0.4° | 0.0° |
| C8 | C9 | C10 | N3 | 179.7° | 179.9° |
| C8 | C9 | N4 | C12 | 1.2° | 0.1° |
| C8 | C9 | N4 | C11 | 179.9° | 179.9° |
| C7 | N2 | C10 | C9 | 0.4° | 0.0° |
| C7 | N2 | C10 | N3 | 179.7° | 179.9° |
| N2 | C7 | N | H20 | 171.1° | 5.9° |
| O2 | C3 | C4 | C5 | 179.9° | 179.9° |
| O2 | C3 | C2 | H1 | 0.2° | 0.1° |
| C3 | O2 | C19 | H12 | 180.0° | 60.0° |
| C3 | O2 | C19 | H13 | 60.0° | 180.0° |
| C3 | O2 | C19 | H14 | 60.0° | 60.0° |
| O2 | C3 | C4 | H25 | 0.0° | 0.0° |
| C3 | C4 | C5 | H25 | 180.0° | 180.0° |
| C4 | C3 | O2 | C19 | 11.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H24 | 180.0° | 180.0° |
| O2 | C19 | H12 | H13 | 120.0° | 120.0° |
| O2 | C19 | H12 | H14 | 120.0° | 120.0° |
| O2 | C19 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | N2 | N3 | 179.9° | 179.9° |
| C10 | C9 | N4 | C12 | 179.6° | 180.0° |
| C10 | C9 | N4 | C11 | 0.7° | 0.0° |
| C9 | C10 | N3 | C11 | 0.2° | 0.0° |
| C9 | C10 | N3 | C13 | 164.5° | 179.9° |
| C10 | C9 | C8 | H2 | 179.9° | 180.0° |
| N4 | C9 | C10 | N2 | 179.8° | 179.9° |
| N4 | C9 | C10 | N3 | 0.3° | 0.0° |
| C9 | N4 | C12 | C11 | 178.8° | 180.0° |
| C9 | N4 | C11 | N3 | 0.8° | 0.0° |
| C9 | N4 | C11 | O | 179.1° | 180.0° |
| N4 | C9 | C8 | H2 | 0.7° | 0.1° |
| C9 | N4 | C12 | H3 | 180.0° | 90.0° |
| C9 | N4 | C12 | H4 | 60.0° | 150.0° |
| C9 | N4 | C12 | H5 | 60.0° | 30.0° |
| N2 | C10 | N3 | C11 | 179.7° | 179.9° |
| N2 | C10 | N3 | C13 | 15.4° | 0.2° |
| C10 | N3 | C11 | N4 | 0.6° | 0.0° |
| C10 | N3 | C11 | C13 | 165.0° | 179.9° |
| C10 | N3 | C11 | O | 179.3° | 180.0° |
| C10 | N3 | C13 | C14 | 64.9° | 120.1° |
| C10 | N3 | C13 | C18 | 63.2° | 120.0° |
| C10 | N3 | C13 | H6 | 179.1° | 0.1° |
| C12 | N4 | C11 | N3 | 179.8° | 180.0° |
| C12 | N4 | C11 | O | 0.2° | 0.0° |
| N4 | C12 | H3 | H4 | 120.0° | 120.0° |
| N4 | C12 | H3 | H5 | 120.0° | 120.0° |
| N4 | C12 | H4 | H5 | 120.0° | 120.0° |
| N4 | C11 | N3 | O | 179.9° | 180.0° |
| N4 | C11 | N3 | C13 | 165.6° | 179.9° |
| C11 | N4 | C12 | H3 | 1.2° | 90.0° |
| C11 | N4 | C12 | H4 | 118.8° | 29.9° |
| C11 | N4 | C12 | H5 | 121.2° | 150.0° |
| C11 | N3 | C13 | C14 | 132.7° | 60.1° |
| C11 | N3 | C13 | C18 | 99.2° | 59.9° |
| C11 | N3 | C13 | H6 | 16.7° | 179.9° |
| C13 | N3 | C11 | O | 14.3° | 0.1° |
| N3 | C13 | C14 | C18 | 127.6° | 120.0° |
| N3 | C13 | C14 | H6 | 116.4° | 120.0° |
| N3 | C13 | C14 | C15 | 180.0° | 180.0° |
| N3 | C13 | C18 | H6 | 116.3° | 120.0° |
| N3 | C13 | C18 | C17 | 179.1° | 180.0° |
| N3 | C13 | C14 | H7 | 59.8° | 60.0° |
| N3 | C13 | C14 | H8 | 59.8° | 60.0° |
| N3 | C13 | C18 | H15 | 60.8° | 60.0° |
| N3 | C13 | C18 | H16 | 58.9° | 60.0° |
| C13 | C14 | C15 | H7 | 120.2° | 120.0° |
| C13 | C14 | C15 | H8 | 120.2° | 120.0° |
| C14 | C13 | C18 | H6 | 116.0° | 120.0° |
| C14 | C13 | C18 | C17 | 53.2° | 60.0° |
| C13 | C14 | C15 | C16 | 54.2° | 60.0° |
| C13 | C14 | H7 | H8 | 119.3° | 120.0° |
| C13 | C14 | C15 | H9 | 66.1° | 60.0° |
| C13 | C14 | C15 | H10 | 174.4° | 180.0° |
| C14 | C13 | C18 | H15 | 67.0° | 59.9° |
| C14 | C13 | C18 | H16 | 173.3° | 180.0° |
| C15 | C14 | C13 | C18 | 52.4° | 60.0° |
| C14 | C15 | C16 | H9 | 120.3° | 120.0° |
| C14 | C15 | C16 | H10 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 57.7° | 60.0° |
| C14 | C15 | C16 | O1 | 178.7° | 180.0° |
| C15 | C14 | C13 | H6 | 63.6° | 60.0° |
| C15 | C14 | H7 | H8 | 119.3° | 120.0° |
| C14 | C15 | H9 | H10 | 119.1° | 120.0° |
| C14 | C15 | C16 | H11 | 61.3° | 60.0° |
| C13 | C18 | C17 | H15 | 120.1° | 120.0° |
| C13 | C18 | C17 | H16 | 120.1° | 120.0° |
| C13 | C18 | C17 | C16 | 56.3° | 60.0° |
| C18 | C13 | C14 | H7 | 172.6° | 180.0° |
| C18 | C13 | C14 | H8 | 67.9° | 60.0° |
| C13 | C18 | H15 | H16 | 119.6° | 120.1° |
| C13 | C18 | C17 | H17 | 176.6° | 60.0° |
| C13 | C18 | C17 | H18 | 64.0° | 180.0° |
| C18 | C17 | C16 | C15 | 59.0° | 60.0° |
| C18 | C17 | C16 | H17 | 120.3° | 120.0° |
| C18 | C17 | C16 | H18 | 120.3° | 120.0° |
| C18 | C17 | C16 | O1 | 180.0° | 179.9° |
| C17 | C18 | C13 | H6 | 62.8° | 60.0° |
| C18 | C17 | C16 | H11 | 59.9° | 60.0° |
| C17 | C18 | H15 | H16 | 119.7° | 120.0° |
| C18 | C17 | H17 | H18 | 119.1° | 120.0° |
| C15 | C16 | C17 | O1 | 121.0° | 119.9° |
| C15 | C16 | C17 | H11 | 118.9° | 120.0° |
| C15 | C16 | O1 | H11 | 119.3° | 120.0° |
| C16 | C15 | C14 | H7 | 174.4° | 180.0° |
| C16 | C15 | C14 | H8 | 66.1° | 60.0° |
| C16 | C15 | H9 | H10 | 119.1° | 120.0° |
| C15 | C16 | C17 | H17 | 179.3° | 60.0° |
| C15 | C16 | C17 | H18 | 61.3° | 180.0° |
| C15 | C16 | O1 | H19 | 180.0° | 180.0° |
| C17 | C16 | O1 | H11 | 119.3° | 120.0° |
| C17 | C16 | C15 | H9 | 62.6° | 60.0° |
| C17 | C16 | C15 | H10 | 178.0° | 180.0° |
| C16 | C17 | C18 | H15 | 63.8° | 60.0° |
| C16 | C17 | C18 | H16 | 176.4° | 180.0° |
| C16 | C17 | H17 | H18 | 119.1° | 120.0° |
| C17 | C16 | O1 | H19 | 58.7° | 60.1° |
| O1 | C16 | C15 | H9 | 58.4° | 59.9° |
| O1 | C16 | C15 | H10 | 61.0° | 60.0° |
| O1 | C16 | C17 | H17 | 59.7° | 60.0° |
| O1 | C16 | C17 | H18 | 59.7° | 60.0° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C13 | C14 | H7 | 56.6° | 60.0° |
| H6 | C13 | C14 | H8 | 176.1° | 180.0° |
| H6 | C13 | C18 | H15 | 177.1° | 179.9° |
| H6 | C13 | C18 | H16 | 57.3° | 60.0° |
| H7 | C14 | C15 | H9 | 54.1° | 60.0° |
| H7 | C14 | C15 | H10 | 65.4° | 60.0° |
| H8 | C14 | C15 | H9 | 173.6° | 180.0° |
| H8 | C14 | C15 | H10 | 54.2° | 60.0° |
| H9 | C15 | C16 | H11 | 178.5° | 180.0° |
| H10 | C15 | C16 | H11 | 59.0° | 60.0° |
| H11 | C16 | C17 | H17 | 60.4° | 180.0° |
| H11 | C16 | C17 | H18 | 179.7° | 60.0° |
| H11 | C16 | O1 | H19 | 60.7° | 59.9° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C18 | C17 | H17 | 56.5° | 180.0° |
| H15 | C18 | C17 | H18 | 175.9° | 60.0° |
| H16 | C18 | C17 | H17 | 63.3° | 60.0° |
| H16 | C18 | C17 | H18 | 56.1° | 59.9° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
| H24 | C5 | C4 | H25 | 0.0° | 0.0° |
