M0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C8 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| N2 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.50Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.48Å | |
| C7 | O1 | sing | 1.36Å | 1.40Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.36Å | |
| C13 | N1 | sing | 1.40Å | 1.41Å | |
| C13 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | F2 | sing | 1.35Å | 1.35Å | |
| C3 | N | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.34Å | |
| O | C1 | sing | 1.43Å | 1.47Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C8 | C9 | 119.5° | 120.1° |
| F | C8 | C7 | 118.3° | 120.0° |
| C8 | C9 | C10 | 118.6° | 120.1° |
| C9 | C8 | C7 | 122.2° | 119.9° |
| C8 | C9 | H20 | 120.7° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.1° |
| C9 | C10 | H19 | 119.6° | 120.0° |
| C10 | C9 | H20 | 120.7° | 119.9° |
| C8 | C7 | O1 | 120.0° | 120.1° |
| C8 | C7 | C12 | 117.6° | 119.8° |
| C10 | C11 | C12 | 118.6° | 120.1° |
| C10 | C11 | H18 | 120.7° | 119.9° |
| C11 | C10 | H19 | 119.6° | 119.9° |
| N2 | C14 | C15 | 124.7° | 120.9° |
| C14 | N2 | C13 | 118.1° | 121.7° |
| N2 | C14 | H16 | 117.6° | 119.6° |
| C14 | C15 | C18 | 121.0° | 120.3° |
| C14 | C15 | C16 | 116.7° | 119.3° |
| C15 | C14 | H16 | 117.7° | 119.5° |
| C5 | C4 | C6 | 130.3° | 126.2° |
| C5 | C4 | N1 | 123.4° | 126.2° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| N2 | C13 | N1 | 115.7° | 119.7° |
| N2 | C13 | C17 | 120.7° | 120.6° |
| C15 | C18 | C19 | 121.5° | 117.5° |
| C15 | C18 | C20 | 121.9° | 117.5° |
| C18 | C15 | C16 | 122.2° | 120.4° |
| C15 | C18 | H11 | 114.3° | 115.5° |
| C19 | C18 | C20 | 59.0° | 60.0° |
| C18 | C19 | C20 | 60.5° | 60.0° |
| C19 | C18 | H11 | 114.6° | 117.5° |
| C18 | C19 | H14 | 119.9° | 117.5° |
| C18 | C19 | H15 | 119.9° | 117.5° |
| C18 | C20 | C19 | 60.5° | 60.0° |
| C20 | C18 | H11 | 114.6° | 117.5° |
| C18 | C20 | H12 | 119.9° | 117.5° |
| C18 | C20 | H13 | 119.9° | 117.5° |
| C15 | C16 | C17 | 119.5° | 118.5° |
| C15 | C16 | H10 | 120.3° | 120.7° |
| C19 | C20 | H12 | 119.9° | 117.5° |
| C19 | C20 | H13 | 119.9° | 117.5° |
| C20 | C19 | H14 | 119.9° | 117.5° |
| C20 | C19 | H15 | 119.9° | 117.5° |
| O1 | C7 | C12 | 122.4° | 120.1° |
| C7 | O1 | C6 | 123.4° | 118.0° |
| C7 | C12 | C11 | 122.2° | 119.9° |
| C7 | C12 | F1 | 118.3° | 120.0° |
| C11 | C12 | F1 | 119.5° | 120.1° |
| C12 | C11 | H18 | 120.7° | 120.0° |
| C6 | C4 | N1 | 106.0° | 107.6° |
| C4 | C6 | O1 | 125.2° | 126.1° |
| C4 | C6 | C3 | 107.2° | 107.8° |
| C4 | N1 | C13 | 129.0° | 126.1° |
| C4 | N1 | N | 112.0° | 107.9° |
| O1 | C6 | C3 | 127.1° | 126.1° |
| N1 | C13 | C17 | 123.3° | 119.7° |
| C13 | N1 | N | 117.6° | 126.0° |
| C13 | C17 | C16 | 120.1° | 119.1° |
| C13 | C17 | F2 | 120.4° | 120.4° |
| C6 | C3 | N | 111.5° | 108.3° |
| C6 | C3 | O | 123.1° | 125.9° |
| N1 | N | C3 | 103.1° | 108.4° |
| C16 | C17 | F2 | 118.8° | 120.4° |
| C17 | C16 | H10 | 120.3° | 120.8° |
| N | C3 | O | 125.4° | 125.9° |
| C3 | O | C1 | 117.3° | 117.0° |
| O | C1 | C | 105.8° | 109.4° |
| O | C1 | C2 | 106.5° | 109.5° |
| O | C1 | H17 | 110.5° | 109.5° |
| C | C1 | C2 | 114.0° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C | C1 | H17 | 110.2° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.8° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H7 | C5 | H9 | 109.5° | 109.4° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H12 | C20 | H13 | 109.5° | 115.5° |
| H14 | C19 | H15 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C8 | C9 | C7 | 177.3° | 179.8° |
| F | C8 | C9 | C10 | 176.9° | 179.8° |
| F | C8 | C7 | O1 | 1.4° | 0.2° |
| F | C8 | C7 | C12 | 176.7° | 179.7° |
| F | C8 | C9 | H20 | 3.1° | 0.3° |
| C8 | C9 | C10 | H20 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | O1 | 178.7° | 180.0° |
| C9 | C8 | C7 | C12 | 0.6° | 0.0° |
| C8 | C9 | C10 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C10 | C11 | H19 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H18 | 179.8° | 180.0° |
| C8 | C7 | O1 | C12 | 178.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.4° | 0.0° |
| C8 | C7 | O1 | C6 | 69.5° | 94.3° |
| C8 | C7 | C12 | F1 | 178.2° | 179.9° |
| C7 | C8 | C9 | H20 | 179.6° | 180.0° |
| C10 | C11 | C12 | C7 | 0.0° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.9° |
| C10 | C11 | C12 | F1 | 178.5° | 180.0° |
| C11 | C10 | C9 | H20 | 179.9° | 180.0° |
| N2 | C14 | C15 | H16 | 180.0° | 179.7° |
| N2 | C14 | C15 | C18 | 171.7° | 180.0° |
| N2 | C14 | C15 | C16 | 3.8° | 0.0° |
| C14 | N2 | C13 | N1 | 177.4° | 179.9° |
| C14 | N2 | C13 | C17 | 3.7° | 0.5° |
| C15 | C14 | N2 | C13 | 0.8° | 0.3° |
| C14 | C15 | C18 | C16 | 175.3° | 180.0° |
| C14 | C15 | C18 | C19 | 135.5° | 60.0° |
| C14 | C15 | C18 | C20 | 153.8° | 8.6° |
| C14 | C15 | C16 | C17 | 2.2° | 0.1° |
| C14 | C15 | C16 | H10 | 177.8° | 180.0° |
| C14 | C15 | C18 | H11 | 8.9° | 154.4° |
| C5 | C4 | C6 | N1 | 174.2° | 180.0° |
| C5 | C4 | C6 | O1 | 5.6° | 0.0° |
| C5 | C4 | N1 | C13 | 15.7° | 0.1° |
| C5 | C4 | C6 | C3 | 177.9° | 180.0° |
| C5 | C4 | N1 | N | 178.1° | 180.0° |
| C4 | C5 | H7 | H8 | 120.0° | 120.0° |
| C4 | C5 | H7 | H9 | 120.0° | 120.0° |
| C4 | C5 | H8 | H9 | 120.0° | 120.0° |
| N2 | C13 | N1 | C4 | 28.7° | 0.1° |
| N2 | C13 | N1 | C17 | 173.4° | 179.5° |
| N2 | C13 | N1 | N | 136.9° | 180.0° |
| N2 | C13 | C17 | C16 | 5.2° | 0.5° |
| N2 | C13 | C17 | F2 | 175.3° | 179.7° |
| C13 | N2 | C14 | H16 | 179.2° | 180.0° |
| C15 | C18 | C19 | C20 | 110.8° | 107.5° |
| C15 | C18 | C19 | H11 | 144.3° | 144.9° |
| C15 | C18 | C20 | H11 | 144.9° | 145.1° |
| C18 | C15 | C16 | C17 | 173.3° | 180.0° |
| C18 | C15 | C16 | H10 | 6.7° | 0.0° |
| C15 | C18 | C20 | H12 | 0.5° | 0.0° |
| C15 | C18 | C20 | H13 | 140.3° | 145.0° |
| C15 | C18 | C19 | H14 | 139.6° | 145.0° |
| C15 | C18 | C19 | H15 | 1.2° | 0.1° |
| C18 | C15 | C14 | H16 | 8.3° | 0.3° |
| C19 | C18 | C20 | H11 | 105.0° | 107.4° |
| C19 | C18 | C15 | C16 | 39.9° | 120.0° |
| C18 | C19 | C20 | H14 | 109.6° | 107.5° |
| C18 | C19 | C20 | H15 | 109.6° | 107.5° |
| C19 | C18 | C20 | H12 | 109.6° | 107.5° |
| C19 | C18 | C20 | H13 | 109.6° | 107.5° |
| C18 | C19 | H14 | H15 | 144.5° | 145.7° |
| C20 | C18 | C15 | C16 | 30.8° | 171.3° |
| C18 | C20 | H12 | H13 | 144.5° | 145.6° |
| C15 | C16 | C17 | C13 | 2.0° | 0.2° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | F2 | 172.3° | 180.0° |
| C16 | C15 | C18 | H11 | 175.8° | 25.6° |
| C16 | C15 | C14 | H16 | 176.1° | 179.7° |
| C19 | C20 | H12 | H13 | 144.4° | 145.7° |
| C20 | C19 | H14 | H15 | 144.5° | 145.7° |
| O1 | C7 | C12 | C11 | 178.5° | 179.9° |
| C7 | O1 | C6 | C4 | 112.1° | 95.4° |
| O1 | C7 | C12 | F1 | 0.1° | 0.0° |
| C7 | O1 | C6 | C3 | 77.1° | 84.6° |
| C7 | C12 | C11 | F1 | 178.6° | 180.0° |
| C12 | C7 | O1 | C6 | 112.5° | 85.6° |
| C7 | C12 | C11 | H18 | 180.0° | 180.0° |
| C12 | C11 | C10 | H19 | 179.8° | 180.0° |
| C4 | C6 | O1 | C3 | 170.7° | 180.0° |
| C6 | C4 | N1 | C13 | 169.6° | 179.9° |
| C6 | C4 | N1 | N | 3.4° | 0.0° |
| C4 | C6 | C3 | N | 3.0° | 0.0° |
| C4 | C6 | C3 | O | 176.6° | 180.0° |
| C6 | C4 | C5 | H7 | 86.2° | 95.6° |
| C6 | C4 | C5 | H8 | 153.8° | 144.3° |
| C6 | C4 | C5 | H9 | 33.8° | 24.4° |
| N1 | C4 | C6 | O1 | 168.5° | 180.0° |
| C4 | N1 | C13 | N | 165.6° | 179.9° |
| C4 | N1 | C13 | C17 | 157.8° | 179.5° |
| N1 | C4 | C6 | C3 | 3.7° | 0.0° |
| C4 | N1 | N | C3 | 1.6° | 0.0° |
| N1 | C4 | C5 | H7 | 87.1° | 84.4° |
| N1 | C4 | C5 | H8 | 32.9° | 35.6° |
| N1 | C4 | C5 | H9 | 153.0° | 155.6° |
| O1 | C6 | C3 | N | 169.1° | 180.0° |
| O1 | C6 | C3 | O | 11.3° | 0.0° |
| N1 | C13 | C17 | C16 | 178.3° | 180.0° |
| N1 | C13 | C17 | F2 | 11.6° | 0.2° |
| C13 | N1 | N | C3 | 169.5° | 179.9° |
| C17 | C13 | N1 | N | 36.6° | 0.4° |
| C13 | C17 | C16 | F2 | 170.2° | 179.8° |
| C13 | C17 | C16 | H10 | 178.0° | 179.8° |
| F1 | C12 | C11 | H18 | 1.4° | 0.1° |
| C6 | C3 | N | N1 | 0.9° | 0.0° |
| C6 | C3 | N | O | 179.6° | 180.0° |
| C6 | C3 | O | C1 | 179.1° | 180.0° |
| N1 | N | C3 | O | 178.7° | 180.0° |
| F2 | C17 | C16 | H10 | 7.7° | 0.0° |
| N | C3 | O | C1 | 0.5° | 0.0° |
| C3 | O | C1 | C | 90.9° | 90.0° |
| C3 | O | C1 | C2 | 147.5° | 150.0° |
| C3 | O | C1 | H17 | 28.3° | 30.0° |
| O | C1 | C | C2 | 116.6° | 120.0° |
| O | C1 | C | H17 | 119.4° | 120.0° |
| O | C1 | C2 | H17 | 119.6° | 120.0° |
| O | C1 | C | H1 | 180.0° | 60.0° |
| O | C1 | C | H2 | 60.0° | 60.0° |
| O | C1 | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 180.0° | 180.0° |
| O | C1 | C2 | H5 | 60.0° | 60.0° |
| O | C1 | C2 | H6 | 60.0° | 60.0° |
| C | C1 | C2 | H17 | 124.2° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 63.8° | 60.0° |
| C | C1 | C2 | H5 | 176.2° | 179.9° |
| C | C1 | C2 | H6 | 56.2° | 60.0° |
| C2 | C1 | C | H1 | 63.4° | 60.0° |
| C2 | C1 | C | H2 | 56.6° | 180.0° |
| C2 | C1 | C | H3 | 176.6° | 60.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H17 | 60.6° | 180.0° |
| H2 | C | C1 | H17 | 179.4° | 60.0° |
| H3 | C | C1 | H17 | 59.4° | 60.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H4 | C2 | C1 | H17 | 60.4° | 60.0° |
| H5 | C2 | C1 | H17 | 59.6° | 60.0° |
| H6 | C2 | C1 | H17 | 179.6° | 180.0° |
| H7 | C5 | H8 | H9 | 120.0° | 119.9° |
| H11 | C18 | C20 | H12 | 145.4° | 145.0° |
| H11 | C18 | C20 | H13 | 4.6° | 0.1° |
| H11 | C18 | C19 | H14 | 4.6° | 0.1° |
| H11 | C18 | C19 | H15 | 145.4° | 145.0° |
| H12 | C20 | C19 | H14 | 140.8° | 145.1° |
| H12 | C20 | C19 | H15 | 0.0° | 0.0° |
| H13 | C20 | C19 | H14 | 0.0° | 0.0° |
| H13 | C20 | C19 | H15 | 140.8° | 145.0° |
| H18 | C11 | C10 | H19 | 0.2° | 0.1° |
| H19 | C10 | C9 | H20 | 0.0° | 0.1° |
