9CT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| O4 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | C6 | sing | 1.39Å | 1.43Å | |
| C11 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | O28 | sing | 1.43Å | 1.45Å | |
| O13 | C12 | doub | 1.22Å | 1.22Å | |
| C7 | C12 | sing | 1.48Å | 1.54Å | |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| O28 | C27 | sing | 1.36Å | 1.40Å | |
| C12 | N14 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C30 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C30 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| N14 | C15 | sing | 1.39Å | 1.37Å | |
| C31 | C15 | doub | 1.36Å | 1.48Å | Aromatic |
| C31 | C18 | sing | 1.40Å | 1.35Å | Aromatic |
| C26 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | N16 | sing | 1.36Å | 1.28Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | N17 | doub | 1.31Å | 1.31Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.41Å | |
| N16 | N17 | sing | 1.40Å | 1.35Å | Aromatic |
| C25 | O24 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| N14 | H24 | sing | 0.97Å | 1.00Å | |
| N16 | H25 | sing | 0.97Å | 1.00Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | O4 | 118.7° | 120.0° |
| C2 | C3 | N5 | 117.8° | 120.0° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.4° |
| O4 | C3 | N5 | 123.5° | 120.0° |
| C3 | N5 | C6 | 126.3° | 120.0° |
| C3 | N5 | H20 | 116.9° | 120.0° |
| N5 | C6 | C11 | 120.1° | 120.1° |
| N5 | C6 | C7 | 120.4° | 120.2° |
| C6 | N5 | H20 | 116.8° | 120.0° |
| C6 | C11 | C10 | 121.1° | 120.1° |
| C11 | C6 | C7 | 119.5° | 119.7° |
| C6 | C11 | H6 | 119.5° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.4° |
| C10 | C11 | H6 | 119.4° | 120.0° |
| C11 | C10 | H23 | 120.1° | 119.8° |
| C6 | C7 | C12 | 122.8° | 120.2° |
| C6 | C7 | C8 | 118.2° | 119.6° |
| C10 | C9 | C8 | 119.8° | 120.3° |
| C10 | C9 | H22 | 120.1° | 119.9° |
| C9 | C10 | H23 | 120.1° | 119.8° |
| C29 | O28 | C27 | 124.9° | 117.0° |
| O28 | C29 | H16 | 109.5° | 109.5° |
| O28 | C29 | H17 | 109.5° | 109.5° |
| O28 | C29 | H18 | 109.5° | 109.5° |
| O13 | C12 | C7 | 117.2° | 120.0° |
| O13 | C12 | N14 | 120.2° | 120.0° |
| C12 | C7 | C8 | 118.9° | 120.2° |
| C7 | C12 | N14 | 122.5° | 120.0° |
| C7 | C8 | C9 | 121.6° | 119.9° |
| C7 | C8 | H21 | 119.2° | 120.1° |
| O28 | C27 | C30 | 120.2° | 120.0° |
| O28 | C27 | C26 | 121.2° | 120.1° |
| C12 | N14 | C15 | 127.1° | 120.0° |
| C12 | N14 | H24 | 116.5° | 120.0° |
| C9 | C8 | H21 | 119.2° | 120.0° |
| C8 | C9 | H22 | 120.1° | 119.8° |
| C27 | C30 | C21 | 120.8° | 120.1° |
| C30 | C27 | C26 | 118.6° | 119.9° |
| C27 | C30 | H19 | 119.6° | 120.0° |
| C30 | C21 | C20 | 120.6° | 120.0° |
| C30 | C21 | C22 | 119.3° | 120.1° |
| C21 | C30 | H19 | 119.6° | 119.9° |
| C27 | C26 | C23 | 121.9° | 119.9° |
| C27 | C26 | H15 | 119.1° | 120.0° |
| C21 | C20 | C19 | 107.5° | 109.5° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | H9 | 110.0° | 109.5° |
| C21 | C20 | H10 | 110.0° | 109.5° |
| C20 | C19 | C18 | 115.6° | 109.5° |
| C20 | C19 | H7 | 107.9° | 109.5° |
| C20 | C19 | H8 | 107.9° | 109.4° |
| C19 | C20 | H9 | 110.0° | 109.4° |
| C19 | C20 | H10 | 110.0° | 109.4° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C21 | C22 | H11 | 119.8° | 119.9° |
| N14 | C15 | C31 | 131.1° | 126.3° |
| N14 | C15 | N16 | 123.9° | 126.2° |
| C15 | N14 | H24 | 116.5° | 120.0° |
| C15 | C31 | C18 | 104.9° | 107.9° |
| C31 | C15 | N16 | 105.0° | 107.5° |
| C15 | C31 | H26 | 127.6° | 126.1° |
| C31 | C18 | C19 | 128.4° | 125.8° |
| C31 | C18 | N17 | 109.7° | 108.4° |
| C18 | C31 | H26 | 127.5° | 126.1° |
| C26 | C23 | C22 | 118.8° | 120.0° |
| C26 | C23 | O24 | 121.7° | 120.0° |
| C23 | C26 | H15 | 119.1° | 120.1° |
| C15 | N16 | N17 | 111.8° | 107.8° |
| C15 | N16 | H25 | 124.1° | 126.2° |
| C22 | C23 | O24 | 119.5° | 120.0° |
| C23 | C22 | H11 | 119.7° | 120.0° |
| C19 | C18 | N17 | 121.8° | 125.8° |
| C18 | C19 | H7 | 107.9° | 109.5° |
| C18 | C19 | H8 | 107.9° | 109.5° |
| C18 | N17 | N16 | 108.6° | 108.4° |
| C23 | O24 | C25 | 124.4° | 117.0° |
| N17 | N16 | H25 | 124.1° | 126.1° |
| O24 | C25 | H12 | 109.5° | 109.5° |
| O24 | C25 | H13 | 109.4° | 109.5° |
| O24 | C25 | H14 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H12 | C25 | H13 | 109.5° | 109.4° |
| H12 | C25 | H14 | 109.4° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.7° | 120.1° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | O4 | 83.2° | 0.1° |
| C1 | C2 | C3 | N5 | 96.4° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.9° | 120.0° |
| C2 | C3 | O4 | N5 | 179.6° | 180.0° |
| C2 | C3 | N5 | C6 | 176.3° | 174.5° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 59.9° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.0° | 119.9° |
| C2 | C3 | N5 | H20 | 3.7° | 5.6° |
| O4 | C3 | N5 | C6 | 4.1° | 5.5° |
| O4 | C3 | C2 | H4 | 156.1° | 120.0° |
| O4 | C3 | C2 | H5 | 37.5° | 120.0° |
| O4 | C3 | N5 | H20 | 175.9° | 174.4° |
| C3 | N5 | C6 | H20 | 180.0° | 179.9° |
| C3 | N5 | C6 | C11 | 43.1° | 25.3° |
| C3 | N5 | C6 | C7 | 135.8° | 154.8° |
| N5 | C3 | C2 | H4 | 24.2° | 60.0° |
| N5 | C3 | C2 | H5 | 142.9° | 60.0° |
| N5 | C6 | C11 | C7 | 179.0° | 179.9° |
| N5 | C6 | C11 | C10 | 179.2° | 180.0° |
| N5 | C6 | C7 | C12 | 4.1° | 0.1° |
| N5 | C6 | C7 | C8 | 179.7° | 180.0° |
| N5 | C6 | C11 | H6 | 0.8° | 0.2° |
| C6 | C11 | C10 | H6 | 180.0° | 179.7° |
| C6 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C6 | C7 | C12 | 177.0° | 180.0° |
| C11 | C6 | C7 | C8 | 0.8° | 0.0° |
| C11 | C6 | N5 | H20 | 136.9° | 154.8° |
| C6 | C11 | C10 | H23 | 179.7° | 180.0° |
| C10 | C11 | C6 | C7 | 0.3° | 0.0° |
| C11 | C10 | C9 | H23 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.4° | 0.0° |
| C11 | C10 | C9 | H22 | 179.6° | 180.0° |
| C6 | C7 | C12 | O13 | 16.1° | 5.0° |
| C6 | C7 | C12 | C8 | 176.2° | 179.9° |
| C6 | C7 | C12 | N14 | 168.1° | 175.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C11 | H6 | 179.7° | 179.7° |
| C7 | C6 | N5 | H20 | 44.2° | 25.1° |
| C6 | C7 | C8 | H21 | 179.3° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H22 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 179.7° | 179.7° |
| C10 | C9 | C8 | H21 | 179.9° | 180.0° |
| C29 | O28 | C27 | C30 | 163.3° | 179.8° |
| C29 | O28 | C27 | C26 | 17.3° | 0.0° |
| O28 | C29 | H16 | H17 | 120.0° | 120.0° |
| O28 | C29 | H16 | H18 | 120.0° | 120.0° |
| O28 | C29 | H17 | H18 | 120.0° | 120.0° |
| O13 | C12 | C7 | N14 | 175.8° | 180.0° |
| O13 | C12 | C7 | C8 | 160.1° | 175.0° |
| O13 | C12 | N14 | C15 | 3.9° | 0.0° |
| O13 | C12 | N14 | H24 | 176.1° | 180.0° |
| C12 | C7 | C8 | C9 | 177.1° | 180.0° |
| C7 | C12 | N14 | C15 | 179.6° | 180.0° |
| C12 | C7 | C8 | H21 | 2.9° | 0.1° |
| C7 | C12 | N14 | H24 | 0.4° | 0.0° |
| C8 | C7 | C12 | N14 | 15.7° | 4.9° |
| C7 | C8 | C9 | H21 | 180.0° | 180.0° |
| C7 | C8 | C9 | H22 | 179.9° | 180.0° |
| O28 | C27 | C30 | C26 | 179.3° | 179.8° |
| O28 | C27 | C30 | C21 | 179.3° | 179.7° |
| O28 | C27 | C26 | C23 | 179.5° | 180.0° |
| O28 | C27 | C26 | H15 | 0.5° | 0.0° |
| C27 | O28 | C29 | H16 | 180.0° | 60.0° |
| C27 | O28 | C29 | H17 | 60.0° | 60.0° |
| C27 | O28 | C29 | H18 | 60.0° | 180.0° |
| O28 | C27 | C30 | H19 | 0.8° | 0.2° |
| C12 | N14 | C15 | H24 | 180.0° | 180.0° |
| C12 | N14 | C15 | C31 | 8.6° | 0.3° |
| C12 | N14 | C15 | N16 | 169.2° | 180.0° |
| C8 | C9 | C10 | H23 | 179.6° | 180.0° |
| C27 | C30 | C21 | H19 | 180.0° | 179.6° |
| C27 | C30 | C21 | C20 | 178.4° | 179.8° |
| C27 | C30 | C21 | C22 | 1.0° | 0.5° |
| C30 | C27 | C26 | C23 | 1.1° | 0.3° |
| C30 | C27 | C26 | H15 | 178.9° | 179.8° |
| C21 | C30 | C27 | C26 | 1.4° | 0.5° |
| C30 | C21 | C20 | C22 | 177.4° | 179.7° |
| C30 | C21 | C20 | C19 | 102.0° | 90.3° |
| C30 | C21 | C22 | C23 | 0.3° | 0.3° |
| C30 | C21 | C20 | H9 | 17.7° | 149.8° |
| C30 | C21 | C20 | H10 | 138.2° | 29.7° |
| C30 | C21 | C22 | H11 | 179.7° | 179.7° |
| C27 | C26 | C23 | H15 | 180.0° | 179.9° |
| C27 | C26 | C23 | C22 | 0.4° | 0.0° |
| C27 | C26 | C23 | O24 | 179.6° | 180.0° |
| C26 | C27 | C30 | H19 | 178.6° | 179.9° |
| C21 | C20 | C19 | H9 | 119.7° | 120.0° |
| C21 | C20 | C19 | H10 | 119.7° | 120.1° |
| C20 | C21 | C22 | C23 | 177.7° | 180.0° |
| C21 | C20 | C19 | C18 | 164.4° | 180.0° |
| C21 | C20 | C19 | H7 | 74.7° | 60.0° |
| C21 | C20 | C19 | H8 | 43.5° | 60.0° |
| C21 | C20 | H9 | H10 | 120.9° | 120.1° |
| C20 | C21 | C22 | H11 | 2.3° | 0.0° |
| C20 | C21 | C30 | H19 | 1.6° | 0.2° |
| C19 | C20 | C21 | C22 | 75.3° | 90.0° |
| C20 | C19 | C18 | C31 | 28.8° | 125.3° |
| C20 | C19 | C18 | H7 | 120.9° | 120.0° |
| C20 | C19 | C18 | H8 | 120.9° | 120.0° |
| C20 | C19 | C18 | N17 | 154.6° | 55.0° |
| C20 | C19 | H7 | H8 | 117.2° | 120.0° |
| C19 | C20 | H9 | H10 | 120.9° | 119.9° |
| C21 | C22 | C23 | C26 | 0.0° | 0.1° |
| C21 | C22 | C23 | H11 | 180.0° | 180.0° |
| C21 | C22 | C23 | O24 | 179.3° | 179.9° |
| C22 | C21 | C20 | H9 | 165.0° | 30.0° |
| C22 | C21 | C20 | H10 | 44.4° | 150.0° |
| C22 | C21 | C30 | H19 | 179.0° | 179.9° |
| N14 | C15 | C31 | N16 | 178.2° | 179.8° |
| N14 | C15 | C31 | C18 | 176.9° | 179.9° |
| N14 | C15 | N16 | N17 | 178.1° | 180.0° |
| N14 | C15 | N16 | H25 | 1.9° | 0.0° |
| N14 | C15 | C31 | H26 | 3.1° | 0.2° |
| C15 | C31 | C18 | H26 | 180.0° | 179.7° |
| C15 | C31 | C18 | C19 | 178.8° | 179.8° |
| C15 | C31 | C18 | N17 | 1.8° | 0.3° |
| C31 | C15 | N16 | N17 | 0.2° | 0.2° |
| C31 | C15 | N14 | H24 | 171.4° | 179.8° |
| C31 | C15 | N16 | H25 | 179.8° | 179.8° |
| C18 | C31 | C15 | N16 | 1.2° | 0.3° |
| C31 | C18 | C19 | N17 | 176.7° | 179.8° |
| C31 | C18 | N17 | N16 | 1.8° | 0.2° |
| C31 | C18 | C19 | H7 | 92.1° | 114.8° |
| C31 | C18 | C19 | H8 | 149.6° | 5.3° |
| C26 | C23 | C22 | O24 | 179.2° | 180.0° |
| C26 | C23 | O24 | C25 | 19.3° | 0.0° |
| C26 | C23 | C22 | H11 | 180.0° | 180.0° |
| C15 | N16 | N17 | C18 | 0.9° | 0.0° |
| C15 | N16 | N17 | H25 | 180.0° | 180.0° |
| N16 | C15 | N14 | H24 | 10.8° | 0.0° |
| N16 | C15 | C31 | H26 | 178.7° | 180.0° |
| C22 | C23 | O24 | C25 | 161.5° | 180.0° |
| C22 | C23 | C26 | H15 | 179.5° | 180.0° |
| C19 | C18 | N17 | N16 | 179.0° | 180.0° |
| C18 | C19 | H7 | H8 | 117.2° | 120.0° |
| C18 | C19 | C20 | H9 | 44.7° | 60.0° |
| C18 | C19 | C20 | H10 | 75.9° | 59.9° |
| C19 | C18 | C31 | H26 | 1.2° | 0.2° |
| N17 | C18 | C19 | H7 | 84.5° | 65.0° |
| N17 | C18 | C19 | H8 | 33.7° | 174.9° |
| C18 | N17 | N16 | H25 | 179.1° | 180.0° |
| N17 | C18 | C31 | H26 | 178.1° | 180.0° |
| O24 | C23 | C22 | H11 | 0.7° | 0.0° |
| C23 | O24 | C25 | H12 | 180.0° | 179.9° |
| C23 | O24 | C25 | H13 | 60.0° | 60.1° |
| C23 | O24 | C25 | H14 | 60.0° | 59.9° |
| O24 | C23 | C26 | H15 | 0.3° | 0.0° |
| O24 | C25 | H12 | H13 | 120.0° | 119.9° |
| O24 | C25 | H12 | H14 | 120.0° | 120.1° |
| O24 | C25 | H13 | H14 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.3° | 60.0° |
| H1 | C1 | C2 | H5 | 59.3° | 180.0° |
| H2 | C1 | C2 | H4 | 60.7° | 180.0° |
| H2 | C1 | C2 | H5 | 179.3° | 60.0° |
| H3 | C1 | C2 | H4 | 179.3° | 60.0° |
| H3 | C1 | C2 | H5 | 60.7° | 60.0° |
| H6 | C11 | C10 | H23 | 0.3° | 0.2° |
| H7 | C19 | C20 | H9 | 165.6° | 180.0° |
| H7 | C19 | C20 | H10 | 45.0° | 60.0° |
| H8 | C19 | C20 | H9 | 76.1° | 60.0° |
| H8 | C19 | C20 | H10 | 163.2° | 179.9° |
| H12 | C25 | H13 | H14 | 120.0° | 120.0° |
| H16 | C29 | H17 | H18 | 120.0° | 120.0° |
| H21 | C8 | C9 | H22 | 0.1° | 0.0° |
| H22 | C9 | C10 | H23 | 0.4° | 0.0° |
