M2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C08 | sing | 1.40Å | 1.37Å | |
| F09 | C08 | sing | 1.40Å | 1.37Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C08 | F11 | sing | 1.40Å | 1.37Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.18Å | |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.53Å | |
| C02 | N13 | sing | 1.35Å | 1.45Å | |
| N13 | C14 | sing | 1.40Å | 1.50Å | |
| N13 | C26 | sing | 1.47Å | 1.46Å | |
| C19 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C20 | sing | 1.54Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.34Å | Aromatic |
| N22 | N23 | sing | 1.29Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | N25 | doub | 1.31Å | 1.34Å | Aromatic |
| N23 | N24 | doub | 1.29Å | 1.33Å | Aromatic |
| N25 | N24 | sing | 1.29Å | 1.35Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| N22 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C08 | F09 | 110.2° | 109.5° |
| F10 | C08 | C07 | 108.1° | 109.5° |
| F10 | C08 | F11 | 109.4° | 109.5° |
| F09 | C08 | C07 | 109.5° | 109.4° |
| F09 | C08 | F11 | 109.6° | 109.5° |
| C07 | C08 | F11 | 109.9° | 109.5° |
| C08 | C07 | C06 | 120.6° | 119.9° |
| C08 | C07 | C12 | 119.1° | 119.9° |
| C06 | C07 | C12 | 120.3° | 120.2° |
| C07 | C06 | C05 | 119.6° | 120.3° |
| C07 | C06 | H3 | 120.2° | 119.9° |
| C07 | C12 | C03 | 120.0° | 119.8° |
| C07 | C12 | H4 | 120.0° | 120.1° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C06 | C05 | H2 | 120.0° | 119.9° |
| C05 | C06 | H3 | 120.2° | 119.8° |
| C12 | C03 | C04 | 120.0° | 119.7° |
| C12 | C03 | C02 | 117.0° | 120.1° |
| C03 | C12 | H4 | 120.0° | 120.1° |
| C05 | C04 | C03 | 120.0° | 119.8° |
| C05 | C04 | H1 | 120.0° | 120.1° |
| C04 | C05 | H2 | 120.0° | 119.9° |
| O01 | C02 | C03 | 121.3° | 120.0° |
| O01 | C02 | N13 | 121.0° | 120.0° |
| C04 | C03 | C02 | 123.0° | 120.1° |
| C03 | C04 | H1 | 120.0° | 120.1° |
| C03 | C02 | N13 | 117.7° | 120.0° |
| C02 | N13 | C14 | 127.0° | 125.0° |
| C02 | N13 | C26 | 123.5° | 124.9° |
| C14 | N13 | C26 | 109.5° | 110.0° |
| N13 | C14 | C19 | 131.6° | 129.3° |
| N13 | C14 | C15 | 108.5° | 111.6° |
| N13 | C26 | C20 | 105.4° | 105.2° |
| N13 | C26 | H10 | 110.5° | 110.4° |
| N13 | C26 | H11 | 110.5° | 110.2° |
| C14 | C19 | C18 | 120.8° | 120.3° |
| C19 | C14 | C15 | 119.8° | 119.1° |
| C14 | C19 | H8 | 119.6° | 119.9° |
| C19 | C18 | C17 | 119.1° | 120.2° |
| C19 | C18 | H7 | 120.5° | 119.9° |
| C18 | C19 | H8 | 119.6° | 119.8° |
| C14 | C15 | C20 | 109.0° | 108.6° |
| C14 | C15 | C16 | 119.5° | 120.5° |
| C26 | C20 | C15 | 107.2° | 104.6° |
| C26 | C20 | C21 | 117.5° | 110.4° |
| C26 | C20 | H9 | 109.9° | 110.5° |
| C20 | C26 | H10 | 110.4° | 110.3° |
| C20 | C26 | H11 | 110.5° | 110.3° |
| C18 | C17 | C16 | 120.0° | 119.9° |
| C18 | C17 | H6 | 120.0° | 120.0° |
| C17 | C18 | H7 | 120.5° | 119.9° |
| C20 | C15 | C16 | 131.5° | 131.0° |
| C15 | C20 | C21 | 102.6° | 110.4° |
| C15 | C20 | H9 | 109.6° | 110.4° |
| C15 | C16 | C17 | 120.8° | 120.1° |
| C15 | C16 | H5 | 119.6° | 120.0° |
| C21 | N22 | N23 | 107.4° | 107.1° |
| N22 | C21 | C20 | 124.9° | 126.7° |
| N22 | C21 | N25 | 108.4° | 106.7° |
| C21 | N22 | H12 | 126.3° | 126.4° |
| N22 | N23 | N24 | 108.4° | 108.8° |
| N23 | N22 | H12 | 126.3° | 126.5° |
| C20 | C21 | N25 | 126.7° | 126.7° |
| C21 | C20 | H9 | 109.6° | 110.3° |
| C17 | C16 | H5 | 119.6° | 119.9° |
| C16 | C17 | H6 | 120.0° | 120.1° |
| C21 | N25 | N24 | 107.8° | 108.0° |
| N23 | N24 | N25 | 107.9° | 109.4° |
| H10 | C26 | H11 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C08 | F09 | C07 | 118.8° | 120.0° |
| F10 | C08 | F09 | F11 | 120.5° | 120.1° |
| F10 | C08 | C07 | F11 | 119.4° | 120.0° |
| F10 | C08 | C07 | C06 | 134.6° | 120.0° |
| F10 | C08 | C07 | C12 | 45.0° | 60.3° |
| F09 | C08 | C07 | F11 | 120.5° | 120.0° |
| F09 | C08 | C07 | C06 | 14.5° | 120.0° |
| F09 | C08 | C07 | C12 | 165.1° | 59.7° |
| C08 | C07 | C06 | C12 | 179.6° | 179.8° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C08 | C07 | C12 | C03 | 179.8° | 179.7° |
| C08 | C07 | C06 | H3 | 0.1° | 0.0° |
| C08 | C07 | C12 | H4 | 0.2° | 0.3° |
| F11 | C08 | C07 | C06 | 106.0° | 0.1° |
| F11 | C08 | C07 | C12 | 74.4° | 179.7° |
| C07 | C06 | C05 | H3 | 180.0° | 180.0° |
| C06 | C07 | C12 | C03 | 0.2° | 0.6° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C07 | C06 | C05 | H2 | 179.8° | 180.0° |
| C06 | C07 | C12 | H4 | 179.8° | 179.9° |
| C12 | C07 | C06 | C05 | 0.3° | 0.2° |
| C07 | C12 | C03 | H4 | 180.0° | 179.4° |
| C07 | C12 | C03 | C04 | 0.1° | 0.6° |
| C07 | C12 | C03 | C02 | 179.7° | 179.7° |
| C12 | C07 | C06 | H3 | 179.7° | 179.7° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H1 | 180.0° | 180.0° |
| C12 | C03 | C04 | C05 | 0.0° | 0.3° |
| C12 | C03 | C02 | O01 | 90.0° | 7.6° |
| C12 | C03 | C04 | C02 | 179.8° | 179.7° |
| C12 | C03 | C02 | N13 | 88.2° | 172.1° |
| C12 | C03 | C04 | H1 | 180.0° | 179.7° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.8° | 180.0° |
| C04 | C05 | C06 | H3 | 179.8° | 180.0° |
| O01 | C02 | C03 | C04 | 90.1° | 172.1° |
| O01 | C02 | C03 | N13 | 178.2° | 179.7° |
| O01 | C02 | N13 | C14 | 0.6° | 5.5° |
| O01 | C02 | N13 | C26 | 179.7° | 174.8° |
| C04 | C03 | C02 | N13 | 91.6° | 8.2° |
| C03 | C04 | C05 | H2 | 179.9° | 180.0° |
| C04 | C03 | C12 | H4 | 179.9° | 180.0° |
| C03 | C02 | N13 | C14 | 177.6° | 174.2° |
| C03 | C02 | N13 | C26 | 1.5° | 5.5° |
| C02 | C03 | C04 | H1 | 0.2° | 0.0° |
| C02 | C03 | C12 | H4 | 0.3° | 0.4° |
| C02 | N13 | C14 | C26 | 179.2° | 179.7° |
| C02 | N13 | C14 | C19 | 3.5° | 0.2° |
| C02 | N13 | C14 | C15 | 179.2° | 180.0° |
| C02 | N13 | C26 | C20 | 176.3° | 180.0° |
| C02 | N13 | C26 | H10 | 56.9° | 61.0° |
| C02 | N13 | C26 | H11 | 64.4° | 61.1° |
| N13 | C14 | C19 | C15 | 177.1° | 179.7° |
| N13 | C14 | C19 | C18 | 178.5° | 179.8° |
| C14 | N13 | C26 | C20 | 4.5° | 0.3° |
| N13 | C14 | C15 | C20 | 2.0° | 0.2° |
| N13 | C14 | C15 | C16 | 179.9° | 179.8° |
| N13 | C14 | C19 | H8 | 1.5° | 0.3° |
| C14 | N13 | C26 | H10 | 123.8° | 118.7° |
| C14 | N13 | C26 | H11 | 114.9° | 119.2° |
| C26 | N13 | C14 | C19 | 175.7° | 179.9° |
| C26 | N13 | C14 | C15 | 1.6° | 0.3° |
| N13 | C26 | C20 | H10 | 119.4° | 119.1° |
| N13 | C26 | C20 | H11 | 119.3° | 118.9° |
| N13 | C26 | C20 | C15 | 5.5° | 0.1° |
| N13 | C26 | C20 | C21 | 120.3° | 118.9° |
| N13 | C26 | C20 | H9 | 113.6° | 118.7° |
| N13 | C26 | H10 | H11 | 121.9° | 122.1° |
| C14 | C19 | C18 | H8 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C14 | C15 | C20 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 2.2° | 0.0° |
| C14 | C19 | C18 | H7 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 1.4° | 0.0° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | H6 | 179.5° | 180.0° |
| C14 | C15 | C20 | C26 | 4.8° | 0.0° |
| C14 | C15 | C20 | C16 | 177.8° | 180.0° |
| C14 | C15 | C20 | C21 | 129.1° | 118.8° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C14 | C15 | C16 | H5 | 178.3° | 180.0° |
| C15 | C14 | C19 | H8 | 178.5° | 180.0° |
| C14 | C15 | C20 | H9 | 114.5° | 118.9° |
| C26 | C20 | C15 | C21 | 124.3° | 118.8° |
| C26 | C20 | C15 | H9 | 119.3° | 118.9° |
| C26 | C20 | C15 | C16 | 177.5° | 180.0° |
| C26 | C20 | C21 | N22 | 25.8° | 81.9° |
| C26 | C20 | C21 | H9 | 126.3° | 122.5° |
| C26 | C20 | C21 | N25 | 152.2° | 98.4° |
| C20 | C26 | H10 | H11 | 121.9° | 122.1° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 179.6° | 180.0° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C15 | C20 | C21 | N22 | 91.5° | 33.3° |
| C15 | C20 | C21 | H9 | 116.4° | 122.3° |
| C20 | C15 | C16 | C17 | 179.3° | 180.0° |
| C15 | C20 | C21 | N25 | 90.5° | 146.4° |
| C20 | C15 | C16 | H5 | 0.7° | 0.0° |
| C15 | C20 | C26 | H10 | 124.9° | 118.9° |
| C15 | C20 | C26 | H11 | 113.8° | 119.0° |
| C16 | C15 | C20 | C21 | 53.1° | 61.2° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | H6 | 179.6° | 180.0° |
| C16 | C15 | C20 | H9 | 63.3° | 61.1° |
| C21 | N22 | N23 | H12 | 180.0° | 180.0° |
| N22 | C21 | C20 | N25 | 178.0° | 179.7° |
| C21 | N22 | N23 | N24 | 0.4° | 0.0° |
| N22 | C21 | N25 | N24 | 0.8° | 0.4° |
| N22 | C21 | C20 | H9 | 152.1° | 155.6° |
| N23 | N22 | C21 | C20 | 178.6° | 180.0° |
| N23 | N22 | C21 | N25 | 0.2° | 0.2° |
| N22 | N23 | N24 | N25 | 0.9° | 0.3° |
| C20 | C21 | N25 | N24 | 179.1° | 179.9° |
| C21 | C20 | C26 | H10 | 120.3° | 0.1° |
| C21 | C20 | C26 | H11 | 1.0° | 122.2° |
| C20 | C21 | N22 | H12 | 1.5° | 0.0° |
| C16 | C17 | C18 | H7 | 179.5° | 180.0° |
| C21 | N25 | N24 | N23 | 1.1° | 0.4° |
| N25 | C21 | C20 | H9 | 25.9° | 24.1° |
| N25 | C21 | N22 | H12 | 179.8° | 179.8° |
| N24 | N23 | N22 | H12 | 179.6° | 180.0° |
| H1 | C04 | C05 | H2 | 0.1° | 0.1° |
| H2 | C05 | C06 | H3 | 0.2° | 0.0° |
| H5 | C16 | C17 | H6 | 0.4° | 0.0° |
| H6 | C17 | C18 | H7 | 0.5° | 0.0° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H9 | C20 | C26 | H10 | 5.8° | 122.2° |
| H9 | C20 | C26 | H11 | 127.1° | 0.2° |
