XVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F11 | C9 | sing | 1.40Å | 1.35Å | |
| O14 | C13 | doub | 1.22Å | 1.22Å | |
| C9 | O8 | sing | 1.43Å | 1.42Å | |
| C9 | F10 | sing | 1.40Å | 1.36Å | |
| O8 | C7 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | sing | 1.47Å | 1.46Å | |
| C13 | N15 | sing | 1.35Å | 1.36Å | |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.47Å | 1.41Å | |
| C16 | C19 | sing | 1.53Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.51Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C19 | F21 | sing | 1.40Å | 1.40Å | |
| C3 | O2 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | N24 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C22 | sing | 1.48Å | 1.44Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C22 | C30 | doub | 1.40Å | 1.37Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| C30 | N25 | sing | 1.37Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.40Å | 1.43Å | Aromatic |
| N25 | C26 | sing | 1.36Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.36Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.35Å | 1.35Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.46Å | Aromatic |
| C27 | C31 | sing | 1.51Å | 1.47Å | |
| C31 | C33 | sing | 1.53Å | 1.50Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C31 | C34 | sing | 1.47Å | 1.45Å | |
| C34 | N35 | trip | 1.14Å | 1.16Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C32 | H8 | sing | 1.09Å | 1.10Å | |
| C32 | H9 | sing | 1.09Å | 1.10Å | |
| C33 | H10 | sing | 1.09Å | 1.10Å | |
| C33 | H11 | sing | 1.09Å | 1.10Å | |
| C33 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F11 | C9 | O8 | 106.7° | 109.5° |
| F11 | C9 | F10 | 104.9° | 109.5° |
| F11 | C9 | H4 | 112.5° | 109.5° |
| O14 | C13 | C12 | 121.0° | 120.0° |
| O14 | C13 | N15 | 127.0° | 120.0° |
| O8 | C9 | F10 | 108.5° | 109.5° |
| C9 | O8 | C7 | 112.4° | 117.0° |
| O8 | C9 | H4 | 111.3° | 109.5° |
| F10 | C9 | H4 | 112.4° | 109.4° |
| O8 | C7 | C12 | 115.4° | 120.0° |
| O8 | C7 | C6 | 125.0° | 120.1° |
| C12 | C13 | N15 | 111.9° | 120.0° |
| C13 | C12 | C7 | 117.9° | 120.2° |
| C13 | C12 | C3 | 119.9° | 120.1° |
| C13 | N15 | C16 | 120.9° | 120.0° |
| C13 | N15 | H15 | 119.6° | 120.1° |
| C12 | C7 | C6 | 119.5° | 119.9° |
| C7 | C12 | C3 | 122.2° | 119.8° |
| C7 | C6 | C5 | 119.2° | 120.1° |
| C7 | C6 | H14 | 120.4° | 119.9° |
| C12 | C3 | O2 | 119.3° | 120.1° |
| C12 | C3 | C4 | 117.1° | 119.9° |
| C6 | C5 | C4 | 120.1° | 120.2° |
| C6 | C5 | C22 | 120.7° | 119.9° |
| C5 | C6 | H14 | 120.4° | 120.0° |
| N15 | C16 | C19 | 120.9° | 117.5° |
| N15 | C16 | C18 | 120.0° | 117.5° |
| N15 | C16 | H5 | 115.9° | 115.5° |
| C16 | N15 | H15 | 119.5° | 119.9° |
| C19 | C16 | C18 | 59.8° | 60.0° |
| C16 | C19 | C18 | 60.4° | 60.0° |
| C16 | C19 | F21 | 116.7° | 117.5° |
| C19 | C16 | H5 | 114.4° | 117.5° |
| C16 | C19 | H6 | 116.2° | 117.5° |
| C16 | C18 | C19 | 59.7° | 60.0° |
| C18 | C16 | H5 | 114.2° | 117.5° |
| C16 | C18 | H16 | 120.1° | 117.5° |
| C16 | C18 | H17 | 120.0° | 117.5° |
| C18 | C19 | F21 | 116.5° | 117.5° |
| C18 | C19 | H6 | 116.1° | 117.5° |
| C19 | C18 | H16 | 120.0° | 117.5° |
| C19 | C18 | H17 | 120.1° | 117.5° |
| F21 | C19 | H6 | 118.1° | 115.6° |
| O2 | C3 | C4 | 123.5° | 120.0° |
| C3 | O2 | C1 | 111.6° | 117.1° |
| C3 | C4 | C5 | 121.8° | 120.1° |
| C3 | C4 | H13 | 119.1° | 119.9° |
| C22 | C23 | N24 | 113.3° | 108.9° |
| C23 | C22 | C5 | 129.9° | 126.5° |
| C23 | C22 | C30 | 104.6° | 107.1° |
| C22 | C23 | H18 | 123.4° | 125.6° |
| C23 | N24 | N25 | 104.0° | 109.4° |
| N24 | C23 | H18 | 123.4° | 125.5° |
| C4 | C5 | C22 | 119.3° | 119.9° |
| C5 | C4 | H13 | 119.1° | 120.0° |
| C5 | C22 | C30 | 125.4° | 126.4° |
| O2 | C1 | H1 | 109.5° | 109.4° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.4° | 109.5° |
| C22 | C30 | N25 | 106.2° | 107.0° |
| C22 | C30 | C29 | 134.9° | 133.0° |
| N24 | N25 | C30 | 111.8° | 107.7° |
| N24 | N25 | C26 | 127.1° | 132.2° |
| N25 | C30 | C29 | 118.9° | 120.1° |
| C30 | N25 | C26 | 121.0° | 120.1° |
| C30 | C29 | C28 | 119.9° | 119.3° |
| C30 | C29 | H21 | 120.0° | 120.3° |
| N25 | C26 | C27 | 120.2° | 120.7° |
| N25 | C26 | H19 | 119.9° | 119.7° |
| C29 | C28 | C27 | 120.3° | 119.5° |
| C29 | C28 | H20 | 119.9° | 120.3° |
| C28 | C29 | H21 | 120.1° | 120.4° |
| C26 | C27 | C28 | 119.7° | 120.3° |
| C26 | C27 | C31 | 124.8° | 119.8° |
| C27 | C26 | H19 | 119.9° | 119.7° |
| C28 | C27 | C31 | 115.5° | 119.8° |
| C27 | C28 | H20 | 119.9° | 120.2° |
| C27 | C31 | C33 | 113.4° | 109.4° |
| C27 | C31 | C32 | 106.0° | 109.5° |
| C27 | C31 | C34 | 109.5° | 109.5° |
| C33 | C31 | C32 | 109.9° | 109.5° |
| C33 | C31 | C34 | 108.3° | 109.5° |
| C31 | C33 | H10 | 109.5° | 109.5° |
| C31 | C33 | H11 | 109.5° | 109.4° |
| C31 | C33 | H12 | 109.4° | 109.5° |
| C32 | C31 | C34 | 109.7° | 109.5° |
| C31 | C32 | H7 | 109.5° | 109.5° |
| C31 | C32 | H8 | 109.5° | 109.4° |
| C31 | C32 | H9 | 109.5° | 109.4° |
| C31 | C34 | N35 | 179.3° | 180.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | C32 | H8 | 109.5° | 109.5° |
| H7 | C32 | H9 | 109.4° | 109.5° |
| H8 | C32 | H9 | 109.5° | 109.5° |
| H10 | C33 | H11 | 109.4° | 109.5° |
| H10 | C33 | H12 | 109.5° | 109.5° |
| H11 | C33 | H12 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F11 | C9 | O8 | F10 | 112.6° | 120.0° |
| F11 | C9 | O8 | H4 | 123.1° | 120.0° |
| F11 | C9 | F10 | H4 | 122.6° | 120.0° |
| F11 | C9 | O8 | C7 | 152.3° | 60.0° |
| O14 | C13 | C12 | N15 | 179.5° | 179.9° |
| O14 | C13 | C12 | C7 | 64.0° | 90.0° |
| O14 | C13 | C12 | C3 | 114.9° | 90.0° |
| O14 | C13 | N15 | C16 | 11.8° | 0.1° |
| O14 | C13 | N15 | H15 | 168.2° | 180.0° |
| O8 | C9 | F10 | H4 | 123.6° | 120.0° |
| C9 | O8 | C7 | C12 | 167.5° | 180.0° |
| C9 | O8 | C7 | C6 | 14.3° | 0.0° |
| F10 | C9 | O8 | C7 | 95.0° | 60.0° |
| O8 | C7 | C12 | C13 | 1.5° | 0.0° |
| O8 | C7 | C12 | C6 | 178.3° | 180.0° |
| O8 | C7 | C12 | C3 | 179.6° | 180.0° |
| O8 | C7 | C6 | C5 | 178.4° | 179.7° |
| C7 | O8 | C9 | H4 | 29.2° | 180.0° |
| O8 | C7 | C6 | H14 | 1.6° | 0.0° |
| C13 | C12 | C7 | C3 | 178.9° | 180.0° |
| C13 | C12 | C7 | C6 | 179.8° | 180.0° |
| C12 | C13 | N15 | C16 | 167.7° | 180.0° |
| C13 | C12 | C3 | O2 | 2.3° | 0.0° |
| C13 | C12 | C3 | C4 | 179.7° | 179.7° |
| C12 | C13 | N15 | H15 | 12.3° | 0.1° |
| N15 | C13 | C12 | C7 | 116.4° | 90.0° |
| N15 | C13 | C12 | C3 | 64.7° | 90.1° |
| C13 | N15 | C16 | H15 | 180.0° | 179.9° |
| C13 | N15 | C16 | C19 | 136.4° | 155.0° |
| C13 | N15 | C16 | C18 | 152.9° | 136.4° |
| C13 | N15 | C16 | H5 | 9.2° | 9.2° |
| C12 | C7 | C6 | C5 | 0.3° | 0.3° |
| C7 | C12 | C3 | O2 | 178.8° | 180.0° |
| C7 | C12 | C3 | C4 | 1.4° | 0.2° |
| C12 | C7 | C6 | H14 | 179.7° | 180.0° |
| C6 | C7 | C12 | C3 | 1.3° | 0.0° |
| C7 | C6 | C5 | H14 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C7 | C6 | C5 | C22 | 178.9° | 179.8° |
| C12 | C3 | O2 | C4 | 177.3° | 179.7° |
| C12 | C3 | C4 | C5 | 0.5° | 0.2° |
| C12 | C3 | O2 | C1 | 160.1° | 179.7° |
| C12 | C3 | C4 | H13 | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.1° |
| C6 | C5 | C22 | C23 | 47.4° | 130.3° |
| C6 | C5 | C4 | C22 | 179.4° | 179.9° |
| C6 | C5 | C22 | C30 | 136.8° | 50.0° |
| C6 | C5 | C4 | H13 | 179.6° | 180.0° |
| N15 | C16 | C19 | C18 | 109.0° | 107.5° |
| N15 | C16 | C19 | H5 | 146.2° | 145.1° |
| N15 | C16 | C18 | H5 | 144.2° | 144.9° |
| N15 | C16 | C19 | F21 | 2.1° | 0.0° |
| N15 | C16 | C19 | H6 | 144.5° | 145.1° |
| N15 | C16 | C18 | H16 | 1.2° | 0.1° |
| N15 | C16 | C18 | H17 | 140.0° | 145.0° |
| C19 | C16 | C18 | H5 | 105.2° | 107.6° |
| C16 | C19 | C18 | F21 | 107.1° | 107.5° |
| C16 | C19 | C18 | H6 | 106.6° | 107.5° |
| C16 | C19 | F21 | H6 | 145.9° | 145.7° |
| C19 | C16 | N15 | H15 | 43.6° | 25.0° |
| C19 | C16 | C18 | H16 | 109.4° | 107.5° |
| C19 | C16 | C18 | H17 | 109.4° | 107.5° |
| C18 | C16 | N15 | H15 | 27.1° | 43.7° |
| C16 | C18 | H16 | H17 | 144.9° | 145.7° |
| C18 | C19 | F21 | H6 | 145.5° | 145.7° |
| C19 | C18 | H16 | H17 | 144.9° | 145.7° |
| F21 | C19 | C16 | H5 | 148.3° | 145.0° |
| F21 | C19 | C18 | H16 | 2.3° | 0.0° |
| F21 | C19 | C18 | H17 | 143.5° | 145.0° |
| O2 | C3 | C4 | C5 | 177.9° | 180.0° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 59.9° |
| C3 | O2 | C1 | H3 | 60.0° | 180.0° |
| O2 | C3 | C4 | H13 | 2.2° | 0.0° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | C22 | 179.0° | 180.0° |
| C4 | C3 | O2 | C1 | 22.6° | 0.0° |
| C22 | C23 | N24 | H18 | 180.0° | 179.9° |
| C23 | C22 | C5 | C4 | 133.3° | 49.6° |
| C23 | C22 | C5 | C30 | 175.8° | 179.7° |
| C22 | C23 | N24 | N25 | 0.2° | 0.2° |
| C23 | C22 | C30 | N25 | 0.4° | 0.2° |
| C23 | C22 | C30 | C29 | 180.0° | 179.8° |
| N24 | C23 | C22 | C5 | 176.1° | 179.7° |
| N24 | C23 | C22 | C30 | 0.4° | 0.0° |
| C23 | N24 | N25 | C30 | 0.1° | 0.4° |
| C23 | N24 | N25 | C26 | 176.7° | 179.9° |
| C4 | C5 | C22 | C30 | 42.6° | 130.1° |
| C4 | C5 | C6 | H14 | 179.5° | 180.0° |
| C5 | C22 | C30 | N25 | 176.3° | 180.0° |
| C5 | C22 | C30 | C29 | 3.3° | 0.0° |
| C22 | C5 | C4 | H13 | 1.0° | 0.1° |
| C22 | C5 | C6 | H14 | 1.1° | 0.1° |
| C5 | C22 | C23 | H18 | 3.9° | 0.4° |
| O2 | C1 | H1 | H2 | 120.0° | 119.9° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C22 | C30 | N25 | N24 | 0.4° | 0.4° |
| C22 | C30 | N25 | C29 | 179.7° | 180.0° |
| C22 | C30 | N25 | C26 | 176.6° | 180.0° |
| C22 | C30 | C29 | C28 | 178.4° | 180.0° |
| C30 | C22 | C23 | H18 | 179.6° | 179.9° |
| C22 | C30 | C29 | H21 | 1.6° | 0.0° |
| N24 | N25 | C30 | C26 | 177.0° | 179.6° |
| N24 | N25 | C30 | C29 | 180.0° | 179.6° |
| N24 | N25 | C26 | C27 | 179.9° | 179.5° |
| N25 | N24 | C23 | H18 | 179.9° | 179.7° |
| N24 | N25 | C26 | H19 | 0.1° | 0.6° |
| N25 | C30 | C29 | C28 | 1.2° | 0.1° |
| C30 | N25 | C26 | C27 | 3.4° | 0.0° |
| C30 | N25 | C26 | H19 | 176.6° | 179.9° |
| N25 | C30 | C29 | H21 | 178.8° | 179.9° |
| C29 | C30 | N25 | C26 | 3.0° | 0.0° |
| C30 | C29 | C28 | H21 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.3° | 0.1° |
| C30 | C29 | C28 | H20 | 179.7° | 180.0° |
| N25 | C26 | C27 | H19 | 180.0° | 180.0° |
| N25 | C26 | C27 | C28 | 1.8° | 0.1° |
| N25 | C26 | C27 | C31 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.0° | 0.1° |
| C29 | C28 | C27 | H20 | 180.0° | 179.9° |
| C29 | C28 | C27 | C31 | 178.4° | 180.0° |
| C26 | C27 | C28 | C31 | 178.4° | 179.9° |
| C26 | C27 | C31 | C33 | 15.5° | 120.0° |
| C26 | C27 | C31 | C32 | 105.1° | 0.1° |
| C26 | C27 | C31 | C34 | 136.6° | 120.0° |
| C26 | C27 | C28 | H20 | 180.0° | 180.0° |
| C28 | C27 | C31 | C33 | 166.1° | 60.1° |
| C28 | C27 | C31 | C32 | 73.2° | 179.9° |
| C28 | C27 | C31 | C34 | 45.0° | 59.8° |
| C28 | C27 | C26 | H19 | 178.2° | 179.9° |
| C27 | C28 | C29 | H21 | 179.7° | 179.9° |
| C27 | C31 | C33 | C32 | 118.4° | 119.9° |
| C27 | C31 | C33 | C34 | 121.7° | 120.0° |
| C27 | C31 | C32 | C34 | 118.1° | 120.1° |
| C27 | C31 | C34 | N35 | 148.4° | 108.3° |
| C27 | C31 | C32 | H7 | 180.0° | 60.0° |
| C27 | C31 | C32 | H8 | 60.0° | 180.0° |
| C27 | C31 | C32 | H9 | 60.0° | 60.1° |
| C27 | C31 | C33 | H10 | 180.0° | 60.1° |
| C27 | C31 | C33 | H11 | 60.0° | 180.0° |
| C27 | C31 | C33 | H12 | 60.0° | 60.0° |
| C31 | C27 | C26 | H19 | 0.1° | 0.0° |
| C31 | C27 | C28 | H20 | 1.6° | 0.1° |
| C33 | C31 | C32 | C34 | 119.0° | 120.0° |
| C33 | C31 | C34 | N35 | 87.5° | 131.8° |
| C33 | C31 | C32 | H7 | 57.1° | 60.0° |
| C33 | C31 | C32 | H8 | 62.9° | 60.0° |
| C33 | C31 | C32 | H9 | 177.1° | 180.0° |
| C31 | C33 | H10 | H11 | 120.0° | 119.9° |
| C31 | C33 | H10 | H12 | 120.0° | 120.0° |
| C31 | C33 | H11 | H12 | 120.0° | 120.0° |
| C32 | C31 | C34 | N35 | 32.4° | 11.8° |
| C31 | C32 | H7 | H8 | 120.0° | 120.0° |
| C31 | C32 | H7 | H9 | 120.0° | 120.0° |
| C31 | C32 | H8 | H9 | 120.0° | 119.9° |
| C32 | C31 | C33 | H10 | 61.6° | 180.0° |
| C32 | C31 | C33 | H11 | 178.4° | 60.0° |
| C32 | C31 | C33 | H12 | 58.4° | 60.0° |
| C34 | C31 | C32 | H7 | 61.9° | 180.0° |
| C34 | C31 | C32 | H8 | 178.1° | 60.0° |
| C34 | C31 | C32 | H9 | 58.1° | 60.0° |
| C34 | C31 | C33 | H10 | 58.3° | 59.9° |
| C34 | C31 | C33 | H11 | 61.7° | 60.0° |
| C34 | C31 | C33 | H12 | 178.3° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C16 | C19 | H6 | 1.7° | 0.0° |
| H5 | C16 | N15 | H15 | 170.8° | 170.7° |
| H5 | C16 | C18 | H16 | 145.4° | 145.0° |
| H5 | C16 | C18 | H17 | 4.2° | 0.1° |
| H6 | C19 | C18 | H16 | 143.9° | 145.1° |
| H6 | C19 | C18 | H17 | 2.7° | 0.0° |
| H7 | C32 | H8 | H9 | 120.0° | 120.1° |
| H10 | C33 | H11 | H12 | 120.0° | 120.1° |
| H20 | C28 | C29 | H21 | 0.3° | 0.0° |
