A1JG6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O30 | C26 | doub | 1.21Å | 1.24Å | |
| C27 | C26 | sing | 1.51Å | 1.51Å | |
| C27 | F28 | sing | 1.40Å | 1.34Å | |
| C26 | N25 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | trip | 1.17Å | 1.18Å | |
| C19 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | O17 | sing | 1.43Å | 1.44Å | |
| N25 | C24 | sing | 1.47Å | 1.47Å | |
| N25 | C31 | sing | 1.47Å | 1.48Å | |
| O17 | C16 | sing | 1.36Å | 1.38Å | |
| O34 | C23 | doub | 1.21Å | 1.23Å | |
| C24 | C23 | sing | 1.51Å | 1.54Å | |
| C24 | C33 | sing | 1.54Å | 1.53Å | |
| C23 | N22 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
| N22 | C21 | sing | 1.40Å | 1.42Å | |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C35 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | N13 | doub | 1.34Å | 1.37Å | Aromatic |
| C14 | C36 | sing | 1.42Å | 1.42Å | Aromatic |
| C35 | C36 | sing | 1.40Å | 1.42Å | Aromatic |
| C31 | C32 | sing | 1.55Å | 1.52Å | |
| N13 | C12 | sing | 1.31Å | 1.33Å | Aromatic |
| C36 | C10 | doub | 1.41Å | 1.45Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.34Å | Aromatic |
| C33 | C32 | sing | 1.55Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | N9 | sing | 1.38Å | 1.35Å | |
| N9 | C8 | sing | 1.40Å | 1.42Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.36Å | |
| C2 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CL6 | sing | 1.74Å | 1.74Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.05Å | 1.06Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| N22 | H11 | sing | 0.97Å | 1.00Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O30 | C26 | C27 | 119.2° | 120.0° |
| O30 | C26 | N25 | 121.2° | 120.0° |
| C26 | C27 | F28 | 107.9° | 109.5° |
| C27 | C26 | N25 | 119.5° | 120.0° |
| C26 | C27 | H12 | 109.9° | 109.4° |
| C26 | C27 | H13 | 109.9° | 109.5° |
| F28 | C27 | H12 | 109.9° | 109.5° |
| F28 | C27 | H13 | 109.9° | 109.5° |
| C26 | N25 | C24 | 123.0° | 125.6° |
| C26 | N25 | C31 | 125.2° | 125.6° |
| C20 | C19 | C18 | 177.2° | 179.9° |
| C19 | C20 | H4 | 180.0° | 179.9° |
| C19 | C18 | O17 | 112.5° | 109.5° |
| C19 | C18 | H9 | 108.7° | 109.5° |
| C19 | C18 | H10 | 108.7° | 109.5° |
| C18 | O17 | C16 | 120.8° | 117.0° |
| O17 | C18 | H9 | 108.7° | 109.5° |
| O17 | C18 | H10 | 108.7° | 109.4° |
| C24 | N25 | C31 | 111.8° | 108.7° |
| N25 | C24 | C23 | 116.5° | 109.9° |
| N25 | C24 | C33 | 102.5° | 107.3° |
| N25 | C24 | H5 | 109.2° | 110.0° |
| N25 | C31 | C32 | 103.9° | 104.8° |
| N25 | C31 | H14 | 110.8° | 110.4° |
| N25 | C31 | H15 | 110.8° | 110.4° |
| O17 | C16 | C15 | 125.7° | 119.6° |
| O17 | C16 | C21 | 113.7° | 119.6° |
| O34 | C23 | C24 | 121.4° | 119.9° |
| O34 | C23 | N22 | 123.8° | 120.0° |
| C23 | C24 | C33 | 111.7° | 109.9° |
| C24 | C23 | N22 | 114.8° | 120.0° |
| C23 | C24 | H5 | 108.3° | 109.8° |
| C24 | C33 | C32 | 103.3° | 102.9° |
| C33 | C24 | H5 | 108.4° | 109.9° |
| C24 | C33 | H18 | 111.0° | 110.7° |
| C24 | C33 | H19 | 111.0° | 110.7° |
| C23 | N22 | C21 | 131.6° | 120.0° |
| C23 | N22 | H11 | 114.2° | 119.9° |
| C15 | C16 | C21 | 120.6° | 120.9° |
| C16 | C15 | C14 | 120.4° | 119.6° |
| C16 | C15 | H3 | 119.8° | 120.2° |
| C16 | C21 | N22 | 115.7° | 119.7° |
| C16 | C21 | C35 | 119.6° | 120.7° |
| N22 | C21 | C35 | 124.7° | 119.6° |
| C21 | N22 | H11 | 114.2° | 120.0° |
| C15 | C14 | N13 | 118.3° | 121.9° |
| C15 | C14 | C36 | 119.6° | 119.4° |
| C14 | C15 | H3 | 119.8° | 120.2° |
| C21 | C35 | C36 | 120.8° | 119.6° |
| C21 | C35 | H20 | 119.6° | 120.3° |
| N13 | C14 | C36 | 122.1° | 118.7° |
| C14 | N13 | C12 | 115.4° | 120.5° |
| C14 | C36 | C35 | 119.0° | 119.8° |
| C14 | C36 | C10 | 115.7° | 118.2° |
| C35 | C36 | C10 | 125.3° | 122.0° |
| C36 | C35 | H20 | 119.6° | 120.2° |
| C31 | C32 | C33 | 105.1° | 101.6° |
| C32 | C31 | H14 | 110.9° | 110.4° |
| C32 | C31 | H15 | 110.9° | 110.3° |
| C31 | C32 | H16 | 110.6° | 111.0° |
| C31 | C32 | H17 | 110.5° | 111.0° |
| N13 | C12 | N11 | 128.8° | 123.0° |
| N13 | C12 | H8 | 115.6° | 118.5° |
| C36 | C10 | N11 | 121.3° | 118.2° |
| C36 | C10 | N9 | 120.0° | 120.9° |
| C3 | C4 | C8 | 120.6° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | H6 | 120.4° | 120.0° |
| C4 | C8 | N9 | 118.6° | 120.0° |
| C4 | C8 | C7 | 119.6° | 119.9° |
| C8 | C4 | H1 | 119.7° | 120.0° |
| C12 | N11 | C10 | 116.8° | 121.5° |
| N11 | C12 | H8 | 115.6° | 118.5° |
| C33 | C32 | H16 | 110.5° | 111.0° |
| C33 | C32 | H17 | 110.5° | 111.1° |
| C32 | C33 | H18 | 111.0° | 110.7° |
| C32 | C33 | H19 | 111.0° | 110.8° |
| C3 | C2 | F1 | 119.4° | 120.0° |
| C3 | C2 | C5 | 121.3° | 120.1° |
| C2 | C3 | H6 | 120.5° | 120.0° |
| N11 | C10 | N9 | 118.7° | 120.9° |
| C10 | N9 | C8 | 130.6° | 120.0° |
| C10 | N9 | H7 | 114.7° | 119.9° |
| N9 | C8 | C7 | 121.8° | 120.1° |
| C8 | N9 | H7 | 114.7° | 120.0° |
| C8 | C7 | C5 | 119.7° | 119.9° |
| C8 | C7 | H2 | 120.1° | 120.0° |
| F1 | C2 | C5 | 119.4° | 120.0° |
| C2 | C5 | C7 | 119.8° | 120.1° |
| C2 | C5 | CL6 | 120.3° | 120.0° |
| C7 | C5 | CL6 | 119.9° | 120.0° |
| C5 | C7 | H2 | 120.2° | 120.1° |
| H9 | C18 | H10 | 109.4° | 109.5° |
| H12 | C27 | H13 | 109.4° | 109.5° |
| H14 | C31 | H15 | 109.5° | 110.4° |
| H16 | C32 | H17 | 109.5° | 110.9° |
| H18 | C33 | H19 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O30 | C26 | C27 | N25 | 179.0° | 180.0° |
| O30 | C26 | C27 | F28 | 122.3° | 0.0° |
| O30 | C26 | N25 | C24 | 23.7° | 0.0° |
| O30 | C26 | N25 | C31 | 158.5° | 180.0° |
| O30 | C26 | C27 | H12 | 2.5° | 120.0° |
| O30 | C26 | C27 | H13 | 117.9° | 120.0° |
| C26 | C27 | F28 | H12 | 119.8° | 119.9° |
| C26 | C27 | F28 | H13 | 119.8° | 120.0° |
| C27 | C26 | N25 | C24 | 157.4° | 180.0° |
| C27 | C26 | N25 | C31 | 20.5° | 0.0° |
| C26 | C27 | H12 | H13 | 120.7° | 120.0° |
| F28 | C27 | C26 | N25 | 56.7° | 180.0° |
| F28 | C27 | H12 | H13 | 120.7° | 120.0° |
| C26 | N25 | C24 | C31 | 178.1° | 180.0° |
| C26 | N25 | C24 | C23 | 80.3° | 61.6° |
| C26 | N25 | C24 | C33 | 157.5° | 179.0° |
| C26 | N25 | C31 | C32 | 179.4° | 155.9° |
| C26 | N25 | C24 | H5 | 42.7° | 59.4° |
| N25 | C26 | C27 | H12 | 176.4° | 60.0° |
| N25 | C26 | C27 | H13 | 63.1° | 60.1° |
| C26 | N25 | C31 | H14 | 61.5° | 85.3° |
| C26 | N25 | C31 | H15 | 60.2° | 37.1° |
| C20 | C19 | C18 | O17 | 174.6° | 130.3° |
| C20 | C19 | C18 | H9 | 65.0° | 10.3° |
| C20 | C19 | C18 | H10 | 54.1° | 109.8° |
| C19 | C18 | O17 | H9 | 120.5° | 120.0° |
| C19 | C18 | O17 | H10 | 120.5° | 120.0° |
| C19 | C18 | O17 | C16 | 178.7° | 180.0° |
| C18 | C19 | C20 | H4 | 59.1° | 162.0° |
| C19 | C18 | H9 | H10 | 118.6° | 120.0° |
| C18 | O17 | C16 | C15 | 7.7° | 0.1° |
| C18 | O17 | C16 | C21 | 172.7° | 179.9° |
| O17 | C18 | H9 | H10 | 118.7° | 119.9° |
| N25 | C24 | C23 | O34 | 160.4° | 17.8° |
| N25 | C24 | C23 | C33 | 117.3° | 117.8° |
| N25 | C24 | C23 | H5 | 123.5° | 121.2° |
| N25 | C24 | C33 | H5 | 115.3° | 119.6° |
| N25 | C24 | C23 | N22 | 17.9° | 162.2° |
| C24 | N25 | C31 | C32 | 1.3° | 24.1° |
| N25 | C24 | C33 | C32 | 34.1° | 22.2° |
| C24 | N25 | C31 | H14 | 120.4° | 94.7° |
| C24 | N25 | C31 | H15 | 117.8° | 143.0° |
| N25 | C24 | C33 | H18 | 84.9° | 140.5° |
| N25 | C24 | C33 | H19 | 153.1° | 96.2° |
| C31 | N25 | C24 | C23 | 101.6° | 118.3° |
| C31 | N25 | C24 | C33 | 20.6° | 1.1° |
| N25 | C31 | C32 | H14 | 119.1° | 118.9° |
| N25 | C31 | C32 | H15 | 119.1° | 118.9° |
| N25 | C31 | C32 | C33 | 23.3° | 37.0° |
| C31 | N25 | C24 | H5 | 135.4° | 120.6° |
| N25 | C31 | H14 | H15 | 122.6° | 122.3° |
| N25 | C31 | C32 | H16 | 96.0° | 155.1° |
| N25 | C31 | C32 | H17 | 142.6° | 81.1° |
| O17 | C16 | C15 | C21 | 179.6° | 180.0° |
| O17 | C16 | C21 | N22 | 0.7° | 0.3° |
| O17 | C16 | C15 | C14 | 179.5° | 180.0° |
| O17 | C16 | C21 | C35 | 179.6° | 179.4° |
| O17 | C16 | C15 | H3 | 0.5° | 0.1° |
| C16 | O17 | C18 | H9 | 60.9° | 59.9° |
| C16 | O17 | C18 | H10 | 58.2° | 60.1° |
| O34 | C23 | C24 | N22 | 178.4° | 180.0° |
| O34 | C23 | C24 | C33 | 82.3° | 100.0° |
| O34 | C23 | N22 | C21 | 9.4° | 5.7° |
| O34 | C23 | C24 | H5 | 37.0° | 139.0° |
| O34 | C23 | N22 | H11 | 170.6° | 174.3° |
| C23 | C24 | C33 | H5 | 119.3° | 121.0° |
| C24 | C23 | N22 | C21 | 172.3° | 174.3° |
| C23 | C24 | C33 | C32 | 91.3° | 141.6° |
| C24 | C23 | N22 | H11 | 7.7° | 5.7° |
| C23 | C24 | C33 | H18 | 149.7° | 100.0° |
| C23 | C24 | C33 | H19 | 27.7° | 23.2° |
| C33 | C24 | C23 | N22 | 99.3° | 80.0° |
| C24 | C33 | C32 | C31 | 36.0° | 35.5° |
| C24 | C33 | C32 | H18 | 119.0° | 118.3° |
| C24 | C33 | C32 | H19 | 119.0° | 118.4° |
| C24 | C33 | C32 | H16 | 83.4° | 153.6° |
| C24 | C33 | C32 | H17 | 155.3° | 82.6° |
| C24 | C33 | H18 | H19 | 122.9° | 123.2° |
| C23 | N22 | C21 | C16 | 168.0° | 154.6° |
| C23 | N22 | C21 | H11 | 180.0° | 180.0° |
| C23 | N22 | C21 | C35 | 13.2° | 24.6° |
| N22 | C23 | C24 | H5 | 141.4° | 41.0° |
| C15 | C16 | C21 | N22 | 178.9° | 179.7° |
| C16 | C15 | C14 | H3 | 180.0° | 179.9° |
| C15 | C16 | C21 | C35 | 0.0° | 0.6° |
| C16 | C15 | C14 | N13 | 179.7° | 180.0° |
| C16 | C15 | C14 | C36 | 0.0° | 0.3° |
| C16 | C21 | N22 | C35 | 178.8° | 179.1° |
| C21 | C16 | C15 | C14 | 0.0° | 0.0° |
| C16 | C21 | C35 | C36 | 0.0° | 0.8° |
| C21 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C21 | N22 | H11 | 12.0° | 25.4° |
| C16 | C21 | C35 | H20 | 180.0° | 180.0° |
| N22 | C21 | C35 | C36 | 178.7° | 180.0° |
| N22 | C21 | C35 | H20 | 1.3° | 0.9° |
| C15 | C14 | N13 | C36 | 179.7° | 179.7° |
| C15 | C14 | C36 | C35 | 0.0° | 0.0° |
| C15 | C14 | N13 | C12 | 179.8° | 180.0° |
| C15 | C14 | C36 | C10 | 179.8° | 179.8° |
| C21 | C35 | C36 | C14 | 0.0° | 0.6° |
| C21 | C35 | C36 | H20 | 180.0° | 179.2° |
| C21 | C35 | C36 | C10 | 179.8° | 179.2° |
| C35 | C21 | N22 | H11 | 166.8° | 155.4° |
| N13 | C14 | C36 | C35 | 179.7° | 179.7° |
| N13 | C14 | C36 | C10 | 0.1° | 0.5° |
| C14 | N13 | C12 | N11 | 0.0° | 0.0° |
| N13 | C14 | C15 | H3 | 0.3° | 0.1° |
| C14 | N13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C36 | C35 | C10 | 179.8° | 179.8° |
| C36 | C14 | N13 | C12 | 0.1° | 0.3° |
| C14 | C36 | C10 | N11 | 0.1° | 0.5° |
| C14 | C36 | C10 | N9 | 179.4° | 179.7° |
| C36 | C14 | C15 | H3 | 180.0° | 179.8° |
| C14 | C36 | C35 | H20 | 179.9° | 179.7° |
| C35 | C36 | C10 | N11 | 179.7° | 179.8° |
| C35 | C36 | C10 | N9 | 0.3° | 0.0° |
| C31 | C32 | C33 | H16 | 119.3° | 118.0° |
| C31 | C32 | C33 | H17 | 119.3° | 118.1° |
| C32 | C31 | H14 | H15 | 122.6° | 122.2° |
| C31 | C32 | H16 | H17 | 122.0° | 123.9° |
| C31 | C32 | C33 | H18 | 83.0° | 153.8° |
| C31 | C32 | C33 | H19 | 155.0° | 82.8° |
| N13 | C12 | N11 | H8 | 180.0° | 180.0° |
| N13 | C12 | N11 | C10 | 0.0° | 0.1° |
| C36 | C10 | N11 | C12 | 0.0° | 0.2° |
| C36 | C10 | N11 | N9 | 179.4° | 179.8° |
| C36 | C10 | N9 | C8 | 162.6° | 173.7° |
| C36 | C10 | N9 | H7 | 17.5° | 6.4° |
| C10 | C36 | C35 | H20 | 0.2° | 0.0° |
| C3 | C4 | C8 | H1 | 180.0° | 179.6° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C8 | N9 | 178.9° | 180.0° |
| C3 | C4 | C8 | C7 | 0.0° | 0.1° |
| C4 | C3 | C2 | F1 | 179.7° | 180.0° |
| C4 | C3 | C2 | C5 | 0.1° | 0.0° |
| C8 | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | C8 | N9 | C10 | 145.4° | 27.2° |
| C4 | C8 | N9 | C7 | 178.9° | 179.9° |
| C4 | C8 | C7 | C5 | 0.0° | 0.0° |
| C4 | C8 | C7 | H2 | 180.0° | 179.9° |
| C8 | C4 | C3 | H6 | 180.0° | 179.9° |
| C4 | C8 | N9 | H7 | 34.7° | 152.9° |
| C12 | N11 | C10 | N9 | 179.4° | 180.0° |
| C32 | C33 | C24 | H5 | 149.5° | 97.4° |
| C33 | C32 | C31 | H14 | 142.4° | 81.8° |
| C33 | C32 | C31 | H15 | 95.8° | 155.9° |
| C33 | C32 | H16 | H17 | 122.0° | 124.0° |
| C32 | C33 | H18 | H19 | 122.9° | 123.3° |
| C3 | C2 | F1 | C5 | 179.7° | 180.0° |
| C3 | C2 | C5 | C7 | 0.1° | 0.0° |
| C3 | C2 | C5 | CL6 | 179.2° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| N11 | C10 | N9 | C8 | 16.8° | 6.5° |
| N11 | C10 | N9 | H7 | 163.1° | 173.4° |
| C10 | N11 | C12 | H8 | 180.0° | 180.0° |
| C10 | N9 | C8 | H7 | 180.0° | 179.9° |
| C10 | N9 | C8 | C7 | 35.7° | 152.9° |
| N9 | C8 | C7 | C5 | 178.9° | 179.9° |
| N9 | C8 | C4 | H1 | 1.1° | 0.4° |
| N9 | C8 | C7 | H2 | 1.1° | 0.0° |
| C8 | C7 | C5 | C2 | 0.0° | 0.0° |
| C8 | C7 | C5 | H2 | 180.0° | 179.9° |
| C8 | C7 | C5 | CL6 | 179.3° | 180.0° |
| C7 | C8 | C4 | H1 | 180.0° | 179.7° |
| C7 | C8 | N9 | H7 | 144.3° | 27.0° |
| F1 | C2 | C5 | C7 | 179.7° | 180.0° |
| F1 | C2 | C5 | CL6 | 1.0° | 0.0° |
| F1 | C2 | C3 | H6 | 0.3° | 0.0° |
| C2 | C5 | C7 | CL6 | 179.3° | 180.0° |
| C2 | C5 | C7 | H2 | 180.0° | 180.0° |
| C5 | C2 | C3 | H6 | 179.9° | 180.0° |
| CL6 | C5 | C7 | H2 | 0.7° | 0.1° |
| H1 | C4 | C3 | H6 | 0.1° | 0.3° |
| H5 | C24 | C33 | H18 | 30.4° | 21.0° |
| H5 | C24 | C33 | H19 | 91.6° | 144.2° |
| H14 | C31 | C32 | H16 | 23.1° | 36.2° |
| H14 | C31 | C32 | H17 | 98.3° | 160.0° |
| H15 | C31 | C32 | H16 | 144.9° | 86.1° |
| H15 | C31 | C32 | H17 | 23.5° | 37.7° |
| H16 | C32 | C33 | H18 | 157.6° | 88.1° |
| H16 | C32 | C33 | H19 | 35.6° | 35.2° |
| H17 | C32 | C33 | H18 | 36.3° | 35.7° |
| H17 | C32 | C33 | H19 | 85.7° | 159.0° |
