3M9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F33 | C30 | sing | 1.35Å | 1.30Å | |
| C29 | C30 | doub | 1.39Å | 1.35Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.44Å | Aromatic |
| C28 | C26 | doub | 1.40Å | 1.47Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.42Å | Aromatic |
| O27 | C25 | doub | 1.21Å | 1.25Å | |
| C26 | C32 | sing | 1.40Å | 1.35Å | Aromatic |
| C26 | C25 | sing | 1.48Å | 1.55Å | |
| C25 | N24 | sing | 1.35Å | 1.44Å | |
| N24 | C23 | sing | 1.46Å | 1.45Å | |
| C22 | C21 | doub | 1.36Å | 1.42Å | Aromatic |
| C22 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C09 | sing | 1.51Å | 1.56Å | |
| C17 | C16 | doub | 1.41Å | 1.47Å | Aromatic |
| C17 | C18 | sing | 1.36Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.38Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.35Å | 1.44Å | Aromatic |
| C09 | N02 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C19 | sing | 1.41Å | 1.45Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C03 | sing | 1.51Å | 1.51Å | |
| N02 | C01 | sing | 1.47Å | 1.42Å | |
| N02 | N12 | sing | 1.29Å | 1.32Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.31Å | Aromatic |
| C01 | C03 | sing | 1.53Å | 1.50Å | |
| C01 | C04 | sing | 1.53Å | 1.51Å | |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | N06 | sing | 1.35Å | 1.37Å | |
| C05 | O07 | doub | 1.21Å | 1.23Å | |
| N06 | O08 | sing | 1.42Å | 1.33Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C23 | H4 | sing | 1.09Å | 1.10Å | |
| N24 | H5 | sing | 0.97Å | 1.00Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C29 | H7 | sing | 1.08Å | 1.08Å | |
| C31 | H8 | sing | 1.08Å | 1.08Å | |
| C32 | H9 | sing | 1.08Å | 1.08Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C04 | H19 | sing | 1.09Å | 1.10Å | |
| C04 | H20 | sing | 1.09Å | 1.10Å | |
| N06 | H21 | sing | 0.97Å | 1.00Å | |
| O08 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F33 | C30 | C29 | 117.7° | 119.9° |
| F33 | C30 | C31 | 118.2° | 119.9° |
| C30 | C29 | C28 | 118.9° | 120.1° |
| C29 | C30 | C31 | 124.1° | 120.2° |
| C30 | C29 | H7 | 120.6° | 119.9° |
| C29 | C28 | C26 | 118.4° | 119.9° |
| C29 | C28 | H6 | 120.8° | 120.1° |
| C28 | C29 | H7 | 120.5° | 120.0° |
| C30 | C31 | C32 | 116.7° | 120.1° |
| C30 | C31 | H8 | 121.6° | 120.0° |
| C28 | C26 | C32 | 121.8° | 119.8° |
| C28 | C26 | C25 | 115.7° | 120.1° |
| C26 | C28 | H6 | 120.8° | 120.1° |
| C31 | C32 | C26 | 120.1° | 119.9° |
| C32 | C31 | H8 | 121.6° | 119.9° |
| C31 | C32 | H9 | 119.9° | 120.0° |
| O27 | C25 | C26 | 113.7° | 120.0° |
| O27 | C25 | N24 | 116.4° | 120.0° |
| C32 | C26 | C25 | 122.5° | 120.1° |
| C26 | C32 | H9 | 119.9° | 120.1° |
| C26 | C25 | N24 | 129.9° | 120.0° |
| C25 | N24 | C23 | 129.5° | 120.0° |
| C25 | N24 | H5 | 115.2° | 120.0° |
| N24 | C23 | C09 | 112.9° | 109.5° |
| N24 | C23 | H3 | 108.6° | 109.5° |
| N24 | C23 | H4 | 108.6° | 109.5° |
| C23 | N24 | H5 | 115.3° | 120.0° |
| C21 | C22 | C16 | 119.7° | 119.6° |
| C22 | C21 | C20 | 120.2° | 121.0° |
| C22 | C21 | H17 | 119.9° | 119.5° |
| C21 | C22 | H18 | 120.1° | 120.2° |
| C22 | C16 | C17 | 119.6° | 121.3° |
| C22 | C16 | C15 | 119.5° | 119.3° |
| C16 | C22 | H18 | 120.1° | 120.2° |
| C21 | C20 | C19 | 120.6° | 121.0° |
| C21 | C20 | H16 | 119.7° | 119.5° |
| C20 | C21 | H17 | 119.9° | 119.5° |
| C23 | C09 | C10 | 126.5° | 126.9° |
| C23 | C09 | N02 | 129.8° | 126.9° |
| C09 | C23 | H3 | 108.6° | 109.4° |
| C09 | C23 | H4 | 108.6° | 109.4° |
| C16 | C17 | C18 | 118.5° | 119.7° |
| C17 | C16 | C15 | 120.9° | 119.3° |
| C16 | C17 | H13 | 120.7° | 120.2° |
| C17 | C18 | C13 | 119.9° | 121.0° |
| C18 | C17 | H13 | 120.7° | 120.2° |
| C17 | C18 | H14 | 120.0° | 119.5° |
| C16 | C15 | C19 | 120.8° | 119.3° |
| C16 | C15 | C14 | 119.5° | 119.4° |
| C18 | C13 | C14 | 121.6° | 121.1° |
| C18 | C13 | C03 | 121.4° | 119.5° |
| C13 | C18 | H14 | 120.1° | 119.5° |
| C20 | C19 | C15 | 119.2° | 119.7° |
| C20 | C19 | H15 | 120.4° | 120.2° |
| C19 | C20 | H16 | 119.7° | 119.5° |
| C10 | C09 | N02 | 103.7° | 106.2° |
| C09 | C10 | N11 | 107.2° | 106.5° |
| C09 | C10 | H2 | 126.4° | 126.7° |
| C09 | N02 | C01 | 125.6° | 125.9° |
| C09 | N02 | N12 | 109.6° | 108.3° |
| C10 | N11 | N12 | 108.6° | 108.9° |
| N11 | C10 | H2 | 126.4° | 126.8° |
| C19 | C15 | C14 | 119.7° | 121.3° |
| C15 | C19 | H15 | 120.4° | 120.1° |
| C15 | C14 | C13 | 119.6° | 119.6° |
| C15 | C14 | H12 | 120.2° | 120.2° |
| C14 | C13 | C03 | 116.9° | 119.5° |
| C13 | C14 | H12 | 120.2° | 120.2° |
| C13 | C03 | C01 | 112.4° | 109.4° |
| C13 | C03 | H10 | 108.7° | 109.4° |
| C13 | C03 | H11 | 108.7° | 109.5° |
| C01 | N02 | N12 | 124.8° | 125.9° |
| N02 | C01 | C03 | 119.8° | 109.5° |
| N02 | C01 | C04 | 117.7° | 109.5° |
| N02 | C01 | H1 | 103.2° | 109.5° |
| N02 | N12 | N11 | 110.9° | 110.2° |
| C03 | C01 | C04 | 108.6° | 109.4° |
| C03 | C01 | H1 | 102.3° | 109.5° |
| C01 | C03 | H10 | 108.7° | 109.5° |
| C01 | C03 | H11 | 108.7° | 109.5° |
| C01 | C04 | C05 | 122.7° | 109.5° |
| C04 | C01 | H1 | 102.2° | 109.4° |
| C01 | C04 | H19 | 106.1° | 109.5° |
| C01 | C04 | H20 | 106.0° | 109.5° |
| C04 | C05 | N06 | 106.8° | 120.0° |
| C04 | C05 | O07 | 132.5° | 120.0° |
| C05 | C04 | H19 | 106.1° | 109.5° |
| C05 | C04 | H20 | 106.1° | 109.5° |
| N06 | C05 | O07 | 120.7° | 120.0° |
| C05 | N06 | O08 | 117.6° | 120.0° |
| C05 | N06 | H21 | 121.2° | 120.0° |
| O08 | N06 | H21 | 121.2° | 120.0° |
| N06 | O08 | H22 | 109.5° | 113.9° |
| H3 | C23 | H4 | 109.5° | 109.4° |
| H10 | C03 | H11 | 109.5° | 109.5° |
| H19 | C04 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F33 | C30 | C29 | C31 | 179.3° | 180.0° |
| F33 | C30 | C29 | C28 | 179.1° | 180.0° |
| F33 | C30 | C31 | C32 | 179.0° | 179.9° |
| F33 | C30 | C29 | H7 | 0.9° | 0.0° |
| F33 | C30 | C31 | H8 | 1.0° | 0.0° |
| C30 | C29 | C28 | H7 | 180.0° | 180.0° |
| C30 | C29 | C28 | C26 | 0.4° | 0.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.1° |
| C30 | C29 | C28 | H6 | 179.6° | 180.0° |
| C29 | C30 | C31 | H8 | 179.7° | 180.0° |
| C28 | C29 | C30 | C31 | 0.3° | 0.0° |
| C29 | C28 | C26 | H6 | 180.0° | 180.0° |
| C29 | C28 | C26 | C32 | 0.7° | 0.0° |
| C29 | C28 | C26 | C25 | 179.2° | 179.7° |
| C30 | C31 | C32 | H8 | 180.0° | 179.9° |
| C30 | C31 | C32 | C26 | 0.6° | 0.2° |
| C31 | C30 | C29 | H7 | 179.7° | 180.0° |
| C30 | C31 | C32 | H9 | 179.4° | 179.7° |
| C28 | C26 | C32 | C31 | 0.7° | 0.1° |
| C28 | C26 | C25 | O27 | 18.3° | 179.8° |
| C28 | C26 | C32 | C25 | 178.4° | 179.7° |
| C28 | C26 | C25 | N24 | 163.3° | 0.3° |
| C26 | C28 | C29 | H7 | 179.6° | 180.0° |
| C28 | C26 | C32 | H9 | 179.3° | 179.8° |
| C31 | C32 | C26 | H9 | 180.0° | 179.9° |
| C31 | C32 | C26 | C25 | 179.2° | 179.8° |
| O27 | C25 | C26 | C32 | 160.3° | 0.1° |
| O27 | C25 | C26 | N24 | 178.4° | 180.0° |
| O27 | C25 | N24 | C23 | 180.0° | 0.0° |
| O27 | C25 | N24 | H5 | 0.0° | 180.0° |
| C32 | C26 | C25 | N24 | 18.1° | 180.0° |
| C32 | C26 | C28 | H6 | 179.4° | 179.9° |
| C26 | C32 | C31 | H8 | 179.4° | 179.9° |
| C26 | C25 | N24 | C23 | 1.6° | 180.0° |
| C26 | C25 | N24 | H5 | 178.3° | 0.0° |
| C25 | C26 | C28 | H6 | 0.8° | 0.3° |
| C25 | C26 | C32 | H9 | 0.8° | 0.1° |
| C25 | N24 | C23 | H5 | 180.0° | 180.0° |
| C25 | N24 | C23 | C09 | 150.1° | 180.0° |
| C25 | N24 | C23 | H3 | 29.6° | 60.0° |
| C25 | N24 | C23 | H4 | 89.4° | 60.0° |
| N24 | C23 | C09 | H3 | 120.5° | 120.0° |
| N24 | C23 | C09 | H4 | 120.5° | 120.0° |
| N24 | C23 | C09 | C10 | 23.1° | 94.9° |
| N24 | C23 | C09 | N02 | 158.6° | 85.0° |
| N24 | C23 | H3 | H4 | 118.5° | 120.0° |
| C21 | C22 | C16 | H18 | 180.0° | 180.0° |
| C22 | C21 | C20 | H17 | 180.0° | 180.0° |
| C21 | C22 | C16 | C17 | 179.2° | 180.0° |
| C21 | C22 | C16 | C15 | 0.3° | 0.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C22 | C21 | C20 | H16 | 179.3° | 180.0° |
| C16 | C22 | C21 | C20 | 0.7° | 0.0° |
| C22 | C16 | C17 | C15 | 179.5° | 180.0° |
| C22 | C16 | C17 | C18 | 179.8° | 179.7° |
| C22 | C16 | C15 | C19 | 0.1° | 0.1° |
| C22 | C16 | C15 | C14 | 179.8° | 180.0° |
| C22 | C16 | C17 | H13 | 0.2° | 0.0° |
| C16 | C22 | C21 | H17 | 179.3° | 180.0° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C21 | C20 | C19 | C15 | 0.3° | 0.0° |
| C21 | C20 | C19 | H15 | 179.7° | 179.9° |
| C20 | C21 | C22 | H18 | 179.3° | 180.0° |
| C23 | C09 | C10 | N02 | 178.7° | 179.9° |
| C23 | C09 | C10 | N11 | 179.1° | 179.9° |
| C23 | C09 | N02 | C01 | 1.9° | 0.1° |
| C23 | C09 | N02 | N12 | 179.1° | 179.8° |
| C23 | C09 | C10 | H2 | 0.8° | 0.1° |
| C09 | C23 | H3 | H4 | 118.4° | 119.9° |
| C09 | C23 | N24 | H5 | 29.9° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.7° | 0.6° |
| C17 | C16 | C15 | C19 | 179.6° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | C18 | H14 | 179.3° | 180.0° |
| C17 | C16 | C22 | H18 | 0.8° | 0.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.3° |
| C17 | C18 | C13 | H14 | 180.0° | 179.4° |
| C17 | C18 | C13 | C14 | 0.3° | 0.6° |
| C17 | C18 | C13 | C03 | 178.5° | 179.7° |
| C16 | C15 | C19 | C20 | 0.2° | 0.1° |
| C16 | C15 | C19 | C14 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C15 | C16 | C17 | H13 | 179.2° | 180.0° |
| C16 | C15 | C19 | H15 | 179.9° | 180.0° |
| C15 | C16 | C22 | H18 | 179.7° | 179.9° |
| C18 | C13 | C14 | C15 | 0.1° | 0.3° |
| C18 | C13 | C14 | C03 | 178.2° | 179.7° |
| C18 | C13 | C03 | C01 | 18.9° | 95.5° |
| C18 | C13 | C03 | H10 | 101.5° | 144.5° |
| C18 | C13 | C03 | H11 | 139.4° | 24.5° |
| C18 | C13 | C14 | H12 | 179.9° | 179.7° |
| C13 | C18 | C17 | H13 | 179.2° | 179.7° |
| C20 | C19 | C15 | H15 | 180.0° | 179.9° |
| C20 | C19 | C15 | C14 | 179.8° | 180.0° |
| C19 | C20 | C21 | H17 | 179.3° | 180.0° |
| C09 | C10 | N11 | H2 | 180.0° | 180.0° |
| C10 | C09 | N02 | C01 | 179.5° | 180.0° |
| C10 | C09 | N02 | N12 | 0.5° | 0.3° |
| C09 | C10 | N11 | N12 | 0.3° | 0.3° |
| C10 | C09 | C23 | H3 | 97.4° | 145.0° |
| C10 | C09 | C23 | H4 | 143.5° | 25.1° |
| N02 | C09 | C10 | N11 | 0.5° | 0.0° |
| C09 | N02 | C01 | N12 | 178.8° | 179.7° |
| C09 | N02 | N12 | N11 | 0.4° | 0.5° |
| C09 | N02 | C01 | C03 | 97.1° | 119.7° |
| C09 | N02 | C01 | C04 | 127.2° | 120.3° |
| C09 | N02 | C01 | H1 | 15.6° | 0.3° |
| N02 | C09 | C10 | H2 | 179.5° | 180.0° |
| N02 | C09 | C23 | H3 | 80.9° | 35.1° |
| N02 | C09 | C23 | H4 | 38.2° | 155.0° |
| C10 | N11 | N12 | N02 | 0.1° | 0.5° |
| C19 | C15 | C14 | C13 | 180.0° | 179.9° |
| C19 | C15 | C14 | H12 | 0.0° | 0.1° |
| C15 | C19 | C20 | H16 | 179.7° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C03 | 178.1° | 180.0° |
| C14 | C15 | C19 | H15 | 0.2° | 0.1° |
| C14 | C13 | C03 | C01 | 162.9° | 84.8° |
| C14 | C13 | C03 | H10 | 76.7° | 35.2° |
| C14 | C13 | C03 | H11 | 42.4° | 155.2° |
| C14 | C13 | C18 | H14 | 179.7° | 180.0° |
| C13 | C03 | C01 | N02 | 107.3° | 65.3° |
| C13 | C03 | C01 | H10 | 120.4° | 120.0° |
| C13 | C03 | C01 | H11 | 120.4° | 120.0° |
| C13 | C03 | C01 | C04 | 113.5° | 174.7° |
| C13 | C03 | C01 | H1 | 5.9° | 54.7° |
| C13 | C03 | H10 | H11 | 118.7° | 120.0° |
| C03 | C13 | C14 | H12 | 1.9° | 0.0° |
| C03 | C13 | C18 | H14 | 1.5° | 0.3° |
| C01 | N02 | N12 | N11 | 179.4° | 179.8° |
| N02 | C01 | C03 | C04 | 139.2° | 120.0° |
| N02 | C01 | C03 | H1 | 113.2° | 120.1° |
| N02 | C01 | C04 | H1 | 112.1° | 120.1° |
| N02 | C01 | C04 | C05 | 78.4° | 173.4° |
| N02 | C01 | C03 | H10 | 13.2° | 174.7° |
| N02 | C01 | C03 | H11 | 132.3° | 54.7° |
| N02 | C01 | C04 | H19 | 159.8° | 53.4° |
| N02 | C01 | C04 | H20 | 43.5° | 66.6° |
| N12 | N02 | C01 | C03 | 84.0° | 59.9° |
| N12 | N02 | C01 | C04 | 51.6° | 60.0° |
| N12 | N02 | C01 | H1 | 163.2° | 180.0° |
| N12 | N11 | C10 | H2 | 179.7° | 179.7° |
| C03 | C01 | C04 | H1 | 107.7° | 120.0° |
| C03 | C01 | C04 | C05 | 61.8° | 66.6° |
| C01 | C03 | H10 | H11 | 118.6° | 120.0° |
| C03 | C01 | C04 | H19 | 60.0° | 173.3° |
| C03 | C01 | C04 | H20 | 176.3° | 53.4° |
| C01 | C04 | C05 | H19 | 121.8° | 120.1° |
| C01 | C04 | C05 | H20 | 121.8° | 120.0° |
| C01 | C04 | C05 | N06 | 156.3° | 174.5° |
| C01 | C04 | C05 | O07 | 22.7° | 5.5° |
| C04 | C01 | C03 | H10 | 126.0° | 54.7° |
| C04 | C01 | C03 | H11 | 6.9° | 65.3° |
| C01 | C04 | H19 | H20 | 114.0° | 120.0° |
| C04 | C05 | N06 | O07 | 179.1° | 180.0° |
| C04 | C05 | N06 | O08 | 179.0° | 180.0° |
| C05 | C04 | C01 | H1 | 169.5° | 53.3° |
| C05 | C04 | H19 | H20 | 114.1° | 120.0° |
| C04 | C05 | N06 | H21 | 1.0° | 0.0° |
| C05 | N06 | O08 | H21 | 180.0° | 179.9° |
| N06 | C05 | C04 | H19 | 81.9° | 65.5° |
| N06 | C05 | C04 | H20 | 34.5° | 54.5° |
| C05 | N06 | O08 | H22 | 0.0° | 180.0° |
| O07 | C05 | N06 | O08 | 0.1° | 0.0° |
| O07 | C05 | C04 | H19 | 99.1° | 114.5° |
| O07 | C05 | C04 | H20 | 144.5° | 125.5° |
| O07 | C05 | N06 | H21 | 179.9° | 180.0° |
| H1 | C01 | C03 | H10 | 126.4° | 65.2° |
| H1 | C01 | C03 | H11 | 114.5° | 174.8° |
| H1 | C01 | C04 | H19 | 47.7° | 66.7° |
| H1 | C01 | C04 | H20 | 68.7° | 173.3° |
| H3 | C23 | N24 | H5 | 150.4° | 120.0° |
| H4 | C23 | N24 | H5 | 90.6° | 120.0° |
| H6 | C28 | C29 | H7 | 0.4° | 0.0° |
| H8 | C31 | C32 | H9 | 0.6° | 0.2° |
| H13 | C17 | C18 | H14 | 0.7° | 0.3° |
| H15 | C19 | C20 | H16 | 0.3° | 0.1° |
| H16 | C20 | C21 | H17 | 0.7° | 0.0° |
| H17 | C21 | C22 | H18 | 0.7° | 0.0° |
| H21 | N06 | O08 | H22 | 180.0° | 0.0° |






