73J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C10 | sing | 1.48Å | 1.50Å | |
| C4 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| N5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N11 | C19 | sing | 1.46Å | 1.47Å | |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C17 | C20 | sing | 1.48Å | 1.48Å | |
| C19 | C21 | sing | 1.51Å | 1.47Å | |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.39Å | Aromatic |
| N28 | C26 | doub | 1.31Å | 1.33Å | Aromatic |
| C34 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.48Å | 1.47Å | |
| C26 | N27 | sing | 1.37Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | F35 | sing | 1.35Å | 1.35Å | |
| C33 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | N27 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| N27 | H15 | sing | 0.97Å | 1.00Å | |
| C31 | H17 | sing | 1.08Å | 1.08Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C34 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C13 | 120.3° | 120.1° |
| C15 | C14 | C16 | 120.4° | 120.3° |
| C15 | C14 | H4 | 119.8° | 119.9° |
| C14 | C15 | H5 | 119.8° | 119.9° |
| C15 | C13 | C18 | 119.7° | 120.1° |
| C15 | C13 | H3 | 120.1° | 120.0° |
| C13 | C15 | H5 | 119.9° | 120.0° |
| C1 | C2 | N3 | 124.0° | 121.7° |
| C2 | C1 | C4 | 118.9° | 119.3° |
| C2 | C1 | H6 | 120.5° | 120.3° |
| C1 | C2 | H7 | 118.0° | 119.1° |
| C2 | N3 | C9 | 116.8° | 122.1° |
| N3 | C2 | H7 | 118.0° | 119.2° |
| C14 | C16 | C17 | 119.7° | 120.0° |
| C16 | C14 | H4 | 119.8° | 119.9° |
| C14 | C16 | H10 | 120.2° | 120.0° |
| C13 | C18 | C17 | 120.1° | 120.3° |
| C13 | C18 | C19 | 130.3° | 132.2° |
| C18 | C13 | H3 | 120.1° | 120.0° |
| C1 | C4 | C10 | 121.3° | 121.2° |
| C1 | C4 | C8 | 118.9° | 117.7° |
| C4 | C1 | H6 | 120.6° | 120.4° |
| N3 | C9 | C8 | 124.3° | 119.9° |
| N3 | C9 | N5 | 128.0° | 133.1° |
| C10 | C4 | C8 | 119.8° | 121.1° |
| C4 | C10 | O12 | 120.1° | 120.0° |
| C4 | C10 | N11 | 118.5° | 120.0° |
| C4 | C8 | C9 | 117.0° | 119.3° |
| C4 | C8 | C7 | 136.0° | 134.4° |
| C8 | C9 | N5 | 107.6° | 106.9° |
| C9 | C8 | C7 | 106.8° | 106.3° |
| C9 | N5 | C6 | 109.0° | 110.0° |
| C9 | N5 | H8 | 125.5° | 125.0° |
| O12 | C10 | N11 | 121.3° | 120.0° |
| C10 | N11 | C19 | 119.9° | 120.0° |
| C10 | N11 | H9 | 120.0° | 120.0° |
| C8 | C7 | C6 | 106.6° | 106.9° |
| C8 | C7 | H2 | 126.7° | 126.6° |
| C16 | C17 | C18 | 119.7° | 119.3° |
| C16 | C17 | C20 | 132.7° | 131.3° |
| C17 | C16 | H10 | 120.1° | 120.0° |
| C17 | C18 | C19 | 109.6° | 107.5° |
| C18 | C17 | C20 | 107.5° | 109.4° |
| C18 | C19 | N11 | 114.2° | 110.1° |
| C18 | C19 | C21 | 105.0° | 106.0° |
| C18 | C19 | H11 | 107.9° | 110.1° |
| N5 | C6 | C7 | 110.0° | 109.9° |
| N5 | C6 | H1 | 125.0° | 125.0° |
| C6 | N5 | H8 | 125.5° | 125.0° |
| N11 | C19 | C21 | 113.4° | 110.1° |
| C19 | N11 | H9 | 120.1° | 120.0° |
| N11 | C19 | H11 | 108.0° | 110.1° |
| C7 | C6 | H1 | 125.0° | 125.1° |
| C6 | C7 | H2 | 126.7° | 126.5° |
| C17 | C20 | C21 | 108.1° | 109.5° |
| C17 | C20 | C25 | 133.8° | 131.2° |
| C19 | C21 | C20 | 109.5° | 107.6° |
| C19 | C21 | C22 | 129.7° | 132.1° |
| C21 | C19 | H11 | 108.0° | 110.2° |
| C21 | C20 | C25 | 118.1° | 119.3° |
| C20 | C21 | C22 | 120.8° | 120.4° |
| C20 | C25 | C26 | 123.7° | 120.2° |
| C20 | C25 | C24 | 120.5° | 119.6° |
| C21 | C22 | C23 | 120.2° | 120.4° |
| C21 | C22 | H12 | 119.9° | 119.8° |
| C29 | N28 | C26 | 105.0° | 109.6° |
| N28 | C29 | C34 | 130.4° | 133.3° |
| N28 | C29 | C30 | 109.7° | 107.2° |
| N28 | C26 | C25 | 124.1° | 125.1° |
| N28 | C26 | N27 | 112.6° | 109.8° |
| C29 | C34 | C33 | 117.0° | 119.7° |
| C34 | C29 | C30 | 119.8° | 119.5° |
| C29 | C34 | H19 | 121.5° | 120.2° |
| C34 | C33 | F35 | 117.4° | 119.7° |
| C34 | C33 | C32 | 124.3° | 120.5° |
| C33 | C34 | H19 | 121.5° | 120.1° |
| C29 | C30 | N27 | 105.7° | 106.2° |
| C29 | C30 | C31 | 122.0° | 120.0° |
| C25 | C26 | N27 | 123.2° | 125.1° |
| C26 | C25 | C24 | 115.7° | 120.2° |
| C26 | N27 | C30 | 107.0° | 107.2° |
| C26 | N27 | H15 | 126.5° | 126.4° |
| C25 | C24 | C23 | 120.2° | 120.2° |
| C25 | C24 | H14 | 119.9° | 119.9° |
| F35 | C33 | C32 | 118.2° | 119.8° |
| C33 | C32 | C31 | 118.4° | 120.4° |
| C33 | C32 | H18 | 120.8° | 119.8° |
| N27 | C30 | C31 | 132.3° | 133.8° |
| C30 | N27 | H15 | 126.5° | 126.4° |
| C30 | C31 | C32 | 118.4° | 119.9° |
| C30 | C31 | H17 | 120.8° | 120.1° |
| C22 | C23 | C24 | 120.2° | 120.2° |
| C23 | C22 | H12 | 119.9° | 119.8° |
| C22 | C23 | H13 | 119.9° | 119.9° |
| C32 | C31 | H17 | 120.8° | 120.1° |
| C31 | C32 | H18 | 120.8° | 119.8° |
| C24 | C23 | H13 | 119.9° | 119.9° |
| C23 | C24 | H14 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C16 | H4 | 180.0° | 179.7° |
| C14 | C15 | C13 | C18 | 0.1° | 0.1° |
| C15 | C14 | C16 | C17 | 0.0° | 0.3° |
| C14 | C15 | C13 | H3 | 179.9° | 179.7° |
| C15 | C14 | C16 | H10 | 180.0° | 179.7° |
| C13 | C15 | C14 | C16 | 0.2° | 0.0° |
| C15 | C13 | C18 | H3 | 180.0° | 179.8° |
| C15 | C13 | C18 | C17 | 0.8° | 0.2° |
| C15 | C13 | C18 | C19 | 176.6° | 179.7° |
| C13 | C15 | C14 | H4 | 179.7° | 179.7° |
| C1 | C2 | N3 | H7 | 180.0° | 179.4° |
| C2 | C1 | C4 | H6 | 180.0° | 179.7° |
| C1 | C2 | N3 | C9 | 1.6° | 0.4° |
| C2 | C1 | C4 | C10 | 176.1° | 179.7° |
| C2 | C1 | C4 | C8 | 1.6° | 0.5° |
| N3 | C2 | C1 | C4 | 0.3° | 0.6° |
| C2 | N3 | C9 | C8 | 2.4° | 0.0° |
| C2 | N3 | C9 | N5 | 173.9° | 180.0° |
| N3 | C2 | C1 | H6 | 179.7° | 179.7° |
| C14 | C16 | C17 | H10 | 180.0° | 180.0° |
| C14 | C16 | C17 | C18 | 0.7° | 0.6° |
| C14 | C16 | C17 | C20 | 176.4° | 179.8° |
| C16 | C14 | C15 | H5 | 179.7° | 180.0° |
| C13 | C18 | C17 | C16 | 1.1° | 0.5° |
| C13 | C18 | C17 | C19 | 177.9° | 180.0° |
| C13 | C18 | C19 | N11 | 51.6° | 60.9° |
| C13 | C18 | C17 | C20 | 176.7° | 179.9° |
| C13 | C18 | C19 | C21 | 176.5° | 180.0° |
| C18 | C13 | C15 | H5 | 179.9° | 179.9° |
| C13 | C18 | C19 | H11 | 68.5° | 60.8° |
| C1 | C4 | C10 | C8 | 177.6° | 179.7° |
| C1 | C4 | C8 | C9 | 0.8° | 0.2° |
| C1 | C4 | C10 | O12 | 148.3° | 179.7° |
| C1 | C4 | C10 | N11 | 35.5° | 0.2° |
| C1 | C4 | C8 | C7 | 173.4° | 179.7° |
| C4 | C1 | C2 | H7 | 179.6° | 180.0° |
| N3 | C9 | C8 | C4 | 1.3° | 0.0° |
| N3 | C9 | C8 | N5 | 177.0° | 180.0° |
| N3 | C9 | C8 | C7 | 177.1° | 179.9° |
| N3 | C9 | N5 | C6 | 176.8° | 179.9° |
| C9 | N3 | C2 | H7 | 178.4° | 179.7° |
| N3 | C9 | N5 | H8 | 3.1° | 0.0° |
| C10 | C4 | C8 | C9 | 176.9° | 180.0° |
| C4 | C10 | O12 | N11 | 176.0° | 180.0° |
| C10 | C4 | C8 | C7 | 8.9° | 0.1° |
| C4 | C10 | N11 | C19 | 166.3° | 180.0° |
| C10 | C4 | C1 | H6 | 3.9° | 0.0° |
| C4 | C10 | N11 | H9 | 13.7° | 0.1° |
| C4 | C8 | C9 | C7 | 175.8° | 179.9° |
| C4 | C8 | C9 | N5 | 175.7° | 180.0° |
| C8 | C4 | C10 | O12 | 34.0° | 0.0° |
| C8 | C4 | C10 | N11 | 142.1° | 180.0° |
| C4 | C8 | C7 | C6 | 174.5° | 179.9° |
| C4 | C8 | C7 | H2 | 5.5° | 0.1° |
| C8 | C4 | C1 | H6 | 178.5° | 179.7° |
| C8 | C9 | N5 | C6 | 0.0° | 0.1° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C9 | N5 | H8 | 180.0° | 180.0° |
| N5 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | N5 | C6 | H8 | 180.0° | 179.9° |
| C9 | N5 | C6 | C7 | 0.1° | 0.0° |
| C9 | N5 | C6 | H1 | 179.9° | 180.0° |
| O12 | C10 | N11 | C19 | 9.8° | 0.0° |
| O12 | C10 | N11 | H9 | 170.2° | 180.0° |
| C10 | N11 | C19 | C18 | 103.7° | 86.4° |
| C10 | N11 | C19 | H9 | 180.0° | 179.9° |
| C10 | N11 | C19 | C21 | 136.0° | 157.0° |
| C10 | N11 | C19 | H11 | 16.3° | 35.2° |
| C8 | C7 | C6 | N5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C16 | C17 | C18 | C20 | 177.8° | 179.4° |
| C16 | C17 | C18 | C19 | 176.8° | 179.4° |
| C16 | C17 | C20 | C21 | 179.9° | 179.3° |
| C16 | C17 | C20 | C25 | 2.9° | 0.7° |
| C17 | C16 | C14 | H4 | 180.0° | 180.0° |
| C17 | C18 | C19 | N11 | 130.8° | 119.1° |
| C17 | C18 | C19 | C21 | 5.9° | 0.0° |
| C18 | C17 | C20 | C21 | 2.7° | 0.0° |
| C18 | C17 | C20 | C25 | 174.5° | 180.0° |
| C17 | C18 | C13 | H3 | 179.3° | 180.0° |
| C18 | C17 | C16 | H10 | 179.3° | 179.5° |
| C17 | C18 | C19 | H11 | 109.1° | 119.2° |
| C18 | C19 | N11 | C21 | 120.3° | 116.6° |
| C18 | C19 | N11 | H11 | 120.0° | 121.7° |
| C19 | C18 | C17 | C20 | 5.4° | 0.0° |
| C18 | C19 | C21 | H11 | 114.9° | 119.1° |
| C18 | C19 | C21 | C20 | 4.1° | 0.0° |
| C18 | C19 | C21 | C22 | 175.3° | 180.0° |
| C19 | C18 | C13 | H3 | 3.3° | 0.1° |
| C18 | C19 | N11 | H9 | 76.3° | 93.5° |
| N5 | C6 | C7 | H1 | 180.0° | 179.9° |
| N5 | C6 | C7 | H2 | 179.8° | 179.9° |
| N11 | C19 | C21 | H11 | 119.7° | 121.7° |
| N11 | C19 | C21 | C20 | 129.5° | 119.2° |
| N11 | C19 | C21 | C22 | 49.9° | 60.9° |
| C7 | C6 | N5 | H8 | 179.9° | 180.0° |
| C17 | C20 | C21 | C19 | 1.0° | 0.0° |
| C17 | C20 | C21 | C25 | 177.7° | 180.0° |
| C17 | C20 | C21 | C22 | 178.5° | 180.0° |
| C17 | C20 | C25 | C26 | 2.5° | 0.0° |
| C17 | C20 | C25 | C24 | 177.1° | 180.0° |
| C20 | C17 | C16 | H10 | 3.6° | 0.2° |
| C19 | C21 | C20 | C22 | 179.5° | 180.0° |
| C19 | C21 | C20 | C25 | 178.8° | 180.0° |
| C19 | C21 | C22 | C23 | 179.0° | 179.9° |
| C21 | C19 | N11 | H9 | 44.0° | 23.1° |
| C19 | C21 | C22 | H12 | 1.0° | 0.0° |
| C21 | C20 | C25 | C26 | 179.5° | 180.0° |
| C21 | C20 | C25 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C19 | H11 | 110.8° | 119.1° |
| C20 | C21 | C22 | H12 | 179.6° | 180.0° |
| C25 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C25 | C26 | N28 | 49.9° | 30.2° |
| C20 | C25 | C26 | C24 | 179.6° | 180.0° |
| C20 | C25 | C26 | N27 | 134.6° | 150.1° |
| C20 | C25 | C24 | C23 | 0.9° | 0.1° |
| C20 | C25 | C24 | H14 | 179.0° | 180.0° |
| C21 | C22 | C23 | H12 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | C21 | C19 | H11 | 69.8° | 60.9° |
| C21 | C22 | C23 | H13 | 179.4° | 180.0° |
| N28 | C29 | C34 | C30 | 179.4° | 179.8° |
| N28 | C29 | C34 | C33 | 178.6° | 179.9° |
| C29 | N28 | C26 | C25 | 174.8° | 180.0° |
| C29 | N28 | C26 | N27 | 1.0° | 0.3° |
| N28 | C29 | C30 | N27 | 0.1° | 0.0° |
| N28 | C29 | C30 | C31 | 179.6° | 180.0° |
| N28 | C29 | C34 | H19 | 1.4° | 0.1° |
| C26 | N28 | C29 | C34 | 178.9° | 179.9° |
| C26 | N28 | C29 | C30 | 0.6° | 0.2° |
| N28 | C26 | C25 | N27 | 175.4° | 179.7° |
| N28 | C26 | C25 | C24 | 130.4° | 149.8° |
| N28 | C26 | N27 | C30 | 1.1° | 0.2° |
| N28 | C26 | N27 | H15 | 179.0° | 179.8° |
| C29 | C34 | C33 | H19 | 180.0° | 179.8° |
| C29 | C34 | C33 | F35 | 176.0° | 179.8° |
| C29 | C34 | C33 | C32 | 0.9° | 0.3° |
| C34 | C29 | C30 | N27 | 179.6° | 179.8° |
| C34 | C29 | C30 | C31 | 0.1° | 0.2° |
| C33 | C34 | C29 | C30 | 0.7° | 0.3° |
| C34 | C33 | F35 | C32 | 177.1° | 179.8° |
| C34 | C33 | C32 | C31 | 0.2° | 0.2° |
| C34 | C33 | C32 | H18 | 179.8° | 179.8° |
| C29 | C30 | N27 | C26 | 0.6° | 0.1° |
| C29 | C30 | N27 | C31 | 179.6° | 180.0° |
| C29 | C30 | C31 | C32 | 0.8° | 0.0° |
| C29 | C30 | N27 | H15 | 179.4° | 179.9° |
| C29 | C30 | C31 | H17 | 179.2° | 180.0° |
| C30 | C29 | C34 | H19 | 179.3° | 179.9° |
| C25 | C26 | N27 | C30 | 174.8° | 180.0° |
| C26 | C25 | C24 | C23 | 179.4° | 179.9° |
| C26 | C25 | C24 | H14 | 0.6° | 0.0° |
| C25 | C26 | N27 | H15 | 5.2° | 0.0° |
| N27 | C26 | C25 | C24 | 45.0° | 29.9° |
| C26 | N27 | C30 | H15 | 180.0° | 180.0° |
| C26 | N27 | C30 | C31 | 178.9° | 179.9° |
| C25 | C24 | C23 | C22 | 1.3° | 0.0° |
| C25 | C24 | C23 | H14 | 180.0° | 180.0° |
| C25 | C24 | C23 | H13 | 178.7° | 180.0° |
| F35 | C33 | C32 | C31 | 176.7° | 180.0° |
| F35 | C33 | C32 | H18 | 3.3° | 0.0° |
| F35 | C33 | C34 | H19 | 4.0° | 0.0° |
| C33 | C32 | C31 | C30 | 0.6° | 0.0° |
| C33 | C32 | C31 | H18 | 180.0° | 180.0° |
| C33 | C32 | C31 | H17 | 179.3° | 180.0° |
| C32 | C33 | C34 | H19 | 179.1° | 179.9° |
| N27 | C30 | C31 | C32 | 178.7° | 180.0° |
| N27 | C30 | C31 | H17 | 1.3° | 0.1° |
| C30 | C31 | C32 | H17 | 180.0° | 180.0° |
| C31 | C30 | N27 | H15 | 1.0° | 0.1° |
| C30 | C31 | C32 | H18 | 179.3° | 180.0° |
| C22 | C23 | C24 | H13 | 180.0° | 180.0° |
| C22 | C23 | C24 | H14 | 178.7° | 180.0° |
| C24 | C23 | C22 | H12 | 179.4° | 180.0° |
| H1 | C6 | C7 | H2 | 0.2° | 0.0° |
| H1 | C6 | N5 | H8 | 0.0° | 0.1° |
| H3 | C13 | C15 | H5 | 0.1° | 0.3° |
| H4 | C14 | C15 | H5 | 0.3° | 0.3° |
| H4 | C14 | C16 | H10 | 0.0° | 0.0° |
| H6 | C1 | C2 | H7 | 0.3° | 0.3° |
| H9 | N11 | C19 | H11 | 163.7° | 144.8° |
| H12 | C22 | C23 | H13 | 0.6° | 0.0° |
| H13 | C23 | C24 | H14 | 1.3° | 0.0° |
| H17 | C31 | C32 | H18 | 0.7° | 0.0° |
