E71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C6 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | F1 | sing | 1.35Å | 1.34Å | |
| C2 | C7 | sing | 1.48Å | 1.49Å | |
| N3 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.43Å | |
| C10 | C11 | sing | 1.47Å | 1.45Å | Aromatic |
| N2 | C14 | sing | 1.31Å | 1.34Å | Aromatic |
| C9 | O | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| O | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.49Å | |
| C21 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 118.7° | 120.2° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C4 | C5 | H4 | 120.7° | 119.9° |
| C5 | C4 | H3 | 119.7° | 119.9° |
| C5 | C6 | F2 | 119.9° | 119.9° |
| C5 | C6 | C1 | 121.3° | 120.1° |
| C6 | C5 | H4 | 120.6° | 119.9° |
| F2 | C6 | C1 | 118.8° | 120.0° |
| C4 | C3 | C2 | 119.9° | 119.9° |
| C3 | C4 | H3 | 119.7° | 119.8° |
| C4 | C3 | H2 | 120.0° | 120.1° |
| C6 | C1 | C2 | 120.4° | 119.8° |
| C6 | C1 | F1 | 118.8° | 120.1° |
| C3 | C2 | C1 | 119.1° | 119.7° |
| C3 | C2 | C7 | 119.1° | 120.2° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C2 | C1 | F1 | 120.7° | 120.1° |
| C1 | C2 | C7 | 121.8° | 120.1° |
| C2 | C7 | C9 | 128.3° | 128.3° |
| C2 | C7 | C8 | 127.2° | 128.3° |
| C16 | N3 | C15 | 107.1° | 110.5° |
| N3 | C16 | C10 | 110.2° | 109.7° |
| N3 | C16 | H8 | 124.8° | 125.2° |
| C16 | N3 | H1 | 126.4° | 124.7° |
| N3 | C15 | N2 | 127.3° | 132.7° |
| N3 | C15 | C11 | 110.9° | 107.3° |
| C15 | N3 | H1 | 126.4° | 124.8° |
| C16 | C10 | C9 | 126.3° | 126.8° |
| C16 | C10 | C11 | 106.2° | 106.4° |
| C10 | C16 | H8 | 124.9° | 125.1° |
| C9 | C7 | C8 | 104.5° | 103.4° |
| C7 | C9 | C10 | 133.7° | 127.1° |
| C7 | C9 | O | 108.1° | 105.7° |
| C7 | C8 | N1 | 112.9° | 106.5° |
| C7 | C8 | H5 | 123.6° | 126.8° |
| N2 | C15 | C11 | 121.8° | 120.0° |
| C15 | N2 | C14 | 118.3° | 121.9° |
| C15 | C11 | C10 | 105.5° | 106.1° |
| C15 | C11 | C12 | 119.3° | 119.7° |
| C9 | C10 | C11 | 127.4° | 126.8° |
| C10 | C9 | O | 118.2° | 127.2° |
| C10 | C11 | C12 | 135.2° | 134.1° |
| N2 | C14 | C13 | 124.5° | 121.4° |
| N2 | C14 | H7 | 117.7° | 119.3° |
| C9 | O | N1 | 109.7° | 111.7° |
| C11 | C12 | C13 | 119.9° | 118.0° |
| C11 | C12 | H6 | 120.0° | 121.0° |
| C8 | N1 | O | 104.8° | 112.6° |
| N1 | C8 | H5 | 123.5° | 126.7° |
| C14 | C13 | C12 | 116.1° | 119.0° |
| C14 | C13 | C17 | 122.5° | 120.5° |
| C13 | C14 | H7 | 117.8° | 119.3° |
| C12 | C13 | C17 | 121.1° | 120.5° |
| C13 | C12 | H6 | 120.0° | 121.0° |
| C13 | C17 | C21 | 121.7° | 121.0° |
| C13 | C17 | C18 | 121.2° | 120.9° |
| C17 | C21 | C20 | 119.7° | 119.0° |
| C21 | C17 | C18 | 116.6° | 118.2° |
| C17 | C21 | H12 | 120.2° | 120.4° |
| C21 | C20 | N4 | 123.7° | 120.9° |
| C20 | C21 | H12 | 120.2° | 120.5° |
| C21 | C20 | H11 | 118.2° | 119.5° |
| C17 | C18 | C19 | 119.5° | 119.0° |
| C17 | C18 | H9 | 120.2° | 120.5° |
| C20 | N4 | C19 | 116.7° | 122.0° |
| N4 | C20 | H11 | 118.1° | 119.6° |
| C18 | C19 | N4 | 123.8° | 120.9° |
| C18 | C19 | H10 | 118.1° | 119.5° |
| C19 | C18 | H9 | 120.3° | 120.5° |
| N4 | C19 | H10 | 118.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | F2 | 175.8° | 179.9° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.3° | 0.3° |
| C5 | C4 | C3 | C2 | 1.1° | 0.3° |
| C5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C5 | C6 | F2 | C1 | 178.2° | 179.7° |
| C6 | C5 | C4 | C3 | 0.7° | 0.1° |
| C5 | C6 | C1 | C2 | 2.1° | 0.3° |
| C5 | C6 | C1 | F1 | 175.5° | 179.8° |
| C6 | C5 | C4 | H3 | 179.3° | 180.0° |
| F2 | C6 | C1 | C2 | 176.0° | 180.0° |
| F2 | C6 | C1 | F1 | 6.3° | 0.1° |
| F2 | C6 | C5 | H4 | 4.2° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 1.2° | 0.2° |
| C4 | C3 | C2 | C7 | 177.4° | 179.7° |
| C3 | C4 | C5 | H4 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | F1 | 177.6° | 179.9° |
| C6 | C1 | C2 | C7 | 178.9° | 179.9° |
| C1 | C6 | C5 | H4 | 177.7° | 179.6° |
| C3 | C2 | C1 | C7 | 178.6° | 180.0° |
| C3 | C2 | C1 | F1 | 177.3° | 180.0° |
| C3 | C2 | C7 | C9 | 45.2° | 115.0° |
| C3 | C2 | C7 | C8 | 134.1° | 64.7° |
| C2 | C3 | C4 | H3 | 178.9° | 179.8° |
| C1 | C2 | C7 | C9 | 133.4° | 65.0° |
| C1 | C2 | C7 | C8 | 47.4° | 115.3° |
| C1 | C2 | C3 | H2 | 178.8° | 179.9° |
| F1 | C1 | C2 | C7 | 1.3° | 0.0° |
| C2 | C7 | C9 | C8 | 179.4° | 179.7° |
| C2 | C7 | C9 | C10 | 0.5° | 0.1° |
| C2 | C7 | C9 | O | 179.4° | 180.0° |
| C2 | C7 | C8 | N1 | 179.3° | 179.9° |
| C7 | C2 | C3 | H2 | 2.6° | 0.0° |
| C2 | C7 | C8 | H5 | 0.7° | 0.0° |
| C16 | N3 | C15 | H1 | 180.0° | 180.0° |
| N3 | C16 | C10 | H8 | 180.0° | 179.9° |
| C16 | N3 | C15 | N2 | 178.3° | 179.9° |
| C16 | N3 | C15 | C11 | 1.0° | 0.2° |
| N3 | C16 | C10 | C9 | 178.2° | 179.9° |
| N3 | C16 | C10 | C11 | 0.2° | 0.3° |
| C15 | N3 | C16 | C10 | 0.5° | 0.0° |
| N3 | C15 | N2 | C11 | 179.2° | 179.7° |
| N3 | C15 | C11 | C10 | 1.1° | 0.3° |
| N3 | C15 | N2 | C14 | 179.6° | 180.0° |
| N3 | C15 | C11 | C12 | 178.3° | 179.7° |
| C15 | N3 | C16 | H8 | 179.5° | 179.9° |
| C16 | C10 | C9 | C7 | 31.2° | 0.4° |
| C16 | C10 | C11 | C15 | 0.8° | 0.4° |
| C16 | C10 | C9 | C11 | 178.1° | 179.6° |
| C16 | C10 | C9 | O | 150.0° | 179.7° |
| C16 | C10 | C11 | C12 | 178.5° | 179.7° |
| C10 | C16 | N3 | H1 | 179.5° | 180.0° |
| C7 | C9 | C10 | O | 178.8° | 179.9° |
| C7 | C9 | C10 | C11 | 146.9° | 179.9° |
| C9 | C7 | C8 | N1 | 0.2° | 0.4° |
| C7 | C9 | O | N1 | 0.1° | 0.0° |
| C9 | C7 | C8 | H5 | 179.8° | 179.7° |
| C8 | C7 | C9 | C10 | 178.9° | 179.8° |
| C8 | C7 | C9 | O | 0.0° | 0.2° |
| C7 | C8 | N1 | H5 | 180.0° | 179.9° |
| C7 | C8 | N1 | O | 0.2° | 0.4° |
| N2 | C15 | C11 | C10 | 178.2° | 179.9° |
| N2 | C15 | C11 | C12 | 2.4° | 0.1° |
| C15 | N2 | C14 | C13 | 1.5° | 0.0° |
| N2 | C15 | N3 | H1 | 1.7° | 0.0° |
| C15 | N2 | C14 | H7 | 178.5° | 179.9° |
| C15 | C11 | C10 | C9 | 177.6° | 179.9° |
| C15 | C11 | C10 | C12 | 179.2° | 179.9° |
| C11 | C15 | N2 | C14 | 1.2° | 0.3° |
| C15 | C11 | C12 | C13 | 1.0° | 0.6° |
| C11 | C15 | N3 | H1 | 179.0° | 179.8° |
| C15 | C11 | C12 | H6 | 179.1° | 179.9° |
| C9 | C10 | C11 | C12 | 3.1° | 0.0° |
| C10 | C9 | O | N1 | 178.9° | 179.9° |
| C9 | C10 | C16 | H8 | 1.8° | 0.1° |
| C11 | C10 | C9 | O | 31.9° | 0.0° |
| C10 | C11 | C12 | C13 | 179.9° | 179.3° |
| C11 | C10 | C16 | H8 | 179.8° | 179.8° |
| C10 | C11 | C12 | H6 | 0.1° | 0.0° |
| N2 | C14 | C13 | H7 | 180.0° | 180.0° |
| N2 | C14 | C13 | C12 | 2.8° | 0.6° |
| N2 | C14 | C13 | C17 | 175.8° | 180.0° |
| C9 | O | N1 | C8 | 0.2° | 0.3° |
| C11 | C12 | C13 | C14 | 1.4° | 0.9° |
| C11 | C12 | C13 | H6 | 180.0° | 179.2° |
| C11 | C12 | C13 | C17 | 174.6° | 179.7° |
| C14 | C13 | C12 | C17 | 173.2° | 179.4° |
| C14 | C13 | C17 | C21 | 17.6° | 179.7° |
| C14 | C13 | C17 | C18 | 154.3° | 0.1° |
| C14 | C13 | C12 | H6 | 178.5° | 179.9° |
| C12 | C13 | C17 | C21 | 155.1° | 0.9° |
| C12 | C13 | C17 | C18 | 33.0° | 179.5° |
| C12 | C13 | C14 | H7 | 177.3° | 179.5° |
| O | N1 | C8 | H5 | 179.8° | 179.7° |
| C13 | C17 | C21 | C18 | 172.3° | 179.6° |
| C13 | C17 | C21 | C20 | 173.2° | 180.0° |
| C13 | C17 | C18 | C19 | 173.4° | 179.8° |
| C17 | C13 | C14 | H7 | 4.2° | 0.1° |
| C17 | C13 | C12 | H6 | 5.4° | 0.5° |
| C13 | C17 | C21 | H12 | 6.8° | 0.1° |
| C13 | C17 | C18 | H9 | 6.6° | 0.1° |
| C17 | C21 | C20 | H12 | 180.0° | 179.9° |
| C17 | C21 | C20 | N4 | 0.1° | 0.0° |
| C21 | C17 | C18 | C19 | 1.0° | 0.6° |
| C17 | C21 | C20 | H11 | 179.9° | 179.9° |
| C21 | C17 | C18 | H9 | 179.0° | 179.7° |
| C20 | C21 | C17 | C18 | 0.9° | 0.3° |
| C21 | C20 | N4 | H11 | 180.0° | 180.0° |
| C21 | C20 | N4 | C19 | 0.5° | 0.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.7° |
| C17 | C18 | C19 | N4 | 0.5° | 0.5° |
| C18 | C17 | C21 | H12 | 179.1° | 179.8° |
| C17 | C18 | C19 | H10 | 179.6° | 179.7° |
| C20 | N4 | C19 | C18 | 0.3° | 0.3° |
| N4 | C20 | C21 | H12 | 179.9° | 180.0° |
| C20 | N4 | C19 | H10 | 179.7° | 180.0° |
| C18 | C19 | N4 | H10 | 180.0° | 179.8° |
| C19 | N4 | C20 | H11 | 179.5° | 180.0° |
| N4 | C19 | C18 | H9 | 179.5° | 179.8° |
| H4 | C5 | C4 | H3 | 0.7° | 0.1° |
| H3 | C4 | C3 | H2 | 1.1° | 0.1° |
| H8 | C16 | N3 | H1 | 0.5° | 0.1° |
| H12 | C21 | C20 | H11 | 0.1° | 0.0° |
| H10 | C19 | C18 | H9 | 0.4° | 0.0° |
