9GA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F29 | C27 | sing | 1.40Å | 1.38Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| O26 | C25 | sing | 1.36Å | 1.36Å | |
| C27 | F30 | sing | 1.40Å | 1.38Å | |
| C27 | F28 | sing | 1.40Å | 1.40Å | |
| C31 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.51Å | 1.51Å | |
| C33 | O36 | sing | 1.43Å | 1.44Å | |
| C33 | C20 | sing | 1.53Å | 1.57Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C20 | N19 | sing | 1.46Å | 1.45Å | |
| N3 | C4 | doub | 1.31Å | 1.30Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| N19 | C17 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N6 | doub | 1.31Å | 1.30Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.21Å | |
| C17 | C10 | sing | 1.46Å | 1.48Å | |
| N5 | N6 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C7 | sing | 1.39Å | 1.40Å | |
| N8 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N8 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N13 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C35 | H19 | sing | 1.09Å | 1.10Å | |
| C35 | H20 | sing | 1.09Å | 1.10Å | |
| C35 | H21 | sing | 1.09Å | 1.10Å | |
| O36 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F29 | C27 | O26 | 106.7° | 109.5° |
| F29 | C27 | F30 | 111.5° | 109.5° |
| F29 | C27 | F28 | 109.1° | 109.5° |
| C27 | O26 | C25 | 117.7° | 117.0° |
| O26 | C27 | F30 | 108.6° | 109.4° |
| O26 | C27 | F28 | 112.7° | 109.5° |
| O26 | C25 | C31 | 119.3° | 120.0° |
| O26 | C25 | C24 | 119.9° | 120.1° |
| F30 | C27 | F28 | 108.3° | 109.5° |
| C25 | C31 | C32 | 119.5° | 119.9° |
| C31 | C25 | C24 | 120.8° | 119.9° |
| C25 | C31 | H14 | 120.2° | 120.0° |
| C31 | C32 | C22 | 120.1° | 120.1° |
| C32 | C31 | H14 | 120.2° | 120.1° |
| C31 | C32 | H15 | 119.9° | 120.0° |
| C25 | C24 | C23 | 119.3° | 120.0° |
| C25 | C24 | H3 | 120.3° | 120.0° |
| C35 | C33 | O36 | 106.3° | 109.5° |
| C35 | C33 | C20 | 112.6° | 109.5° |
| C35 | C33 | C34 | 107.7° | 109.5° |
| C33 | C35 | H19 | 109.5° | 109.5° |
| C33 | C35 | H20 | 109.5° | 109.5° |
| C33 | C35 | H21 | 109.5° | 109.5° |
| C32 | C22 | C23 | 119.9° | 120.1° |
| C32 | C22 | C20 | 117.9° | 119.9° |
| C22 | C32 | H15 | 119.9° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.0° |
| C23 | C24 | H3 | 120.4° | 120.1° |
| C24 | C23 | H13 | 119.8° | 120.0° |
| C23 | C22 | C20 | 122.1° | 119.9° |
| C22 | C23 | H13 | 119.8° | 120.0° |
| C22 | C20 | C33 | 111.3° | 109.4° |
| C22 | C20 | N19 | 116.0° | 109.5° |
| C22 | C20 | H2 | 108.6° | 109.4° |
| O36 | C33 | C20 | 112.9° | 109.5° |
| O36 | C33 | C34 | 106.6° | 109.5° |
| C33 | O36 | H22 | 109.5° | 114.0° |
| C20 | C33 | C34 | 110.4° | 109.4° |
| C33 | C20 | N19 | 103.3° | 109.5° |
| C33 | C20 | H2 | 107.9° | 109.5° |
| C33 | C34 | H16 | 109.5° | 109.5° |
| C33 | C34 | H17 | 109.5° | 109.5° |
| C33 | C34 | H18 | 109.5° | 109.5° |
| C20 | N19 | C17 | 128.2° | 120.0° |
| N19 | C20 | H2 | 109.4° | 109.5° |
| C20 | N19 | H12 | 115.9° | 120.0° |
| C4 | N3 | C2 | 110.9° | 109.8° |
| N3 | C4 | N5 | 107.4° | 108.0° |
| N3 | C4 | H1 | 126.3° | 126.0° |
| N3 | C2 | C1 | 126.0° | 125.4° |
| N3 | C2 | N6 | 108.3° | 109.1° |
| C4 | N5 | N6 | 106.3° | 106.2° |
| C4 | N5 | C7 | 126.8° | 126.9° |
| N5 | C4 | H1 | 126.3° | 126.0° |
| N19 | C17 | O18 | 121.8° | 120.0° |
| N19 | C17 | C10 | 115.4° | 120.0° |
| C17 | N19 | H12 | 115.9° | 120.0° |
| C1 | C2 | N6 | 125.7° | 125.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | N6 | N5 | 107.1° | 106.9° |
| O18 | C17 | C10 | 122.7° | 120.0° |
| C17 | C10 | C9 | 127.1° | 126.5° |
| C17 | C10 | C11 | 126.3° | 126.6° |
| N6 | N5 | C7 | 126.4° | 126.9° |
| N5 | C7 | N8 | 114.7° | 120.1° |
| N5 | C7 | C15 | 125.1° | 120.0° |
| C7 | N8 | C9 | 121.5° | 120.8° |
| N8 | C7 | C15 | 120.0° | 119.9° |
| N8 | C9 | C10 | 132.6° | 132.4° |
| N8 | C9 | N13 | 120.2° | 120.9° |
| C7 | C15 | C16 | 124.8° | 120.3° |
| C7 | C15 | C14 | 118.4° | 119.3° |
| C9 | C10 | C11 | 106.5° | 106.9° |
| C10 | C9 | N13 | 107.2° | 106.7° |
| C10 | C11 | N12 | 108.7° | 108.7° |
| C10 | C11 | H7 | 125.6° | 125.7° |
| C9 | N13 | C14 | 120.4° | 119.8° |
| C9 | N13 | N12 | 107.3° | 108.1° |
| C11 | N12 | N13 | 110.2° | 109.5° |
| N12 | C11 | H7 | 125.6° | 125.6° |
| C16 | C15 | C14 | 116.8° | 120.3° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.4° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C14 | N13 | 119.5° | 119.2° |
| C15 | C14 | H8 | 120.2° | 120.4° |
| C14 | N13 | N12 | 132.3° | 132.1° |
| N13 | C14 | H8 | 120.3° | 120.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.4° |
| H16 | C34 | H17 | 109.5° | 109.5° |
| H16 | C34 | H18 | 109.5° | 109.4° |
| H17 | C34 | H18 | 109.4° | 109.5° |
| H19 | C35 | H20 | 109.5° | 109.5° |
| H19 | C35 | H21 | 109.5° | 109.4° |
| H20 | C35 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F29 | C27 | O26 | F30 | 120.3° | 120.0° |
| F29 | C27 | O26 | F28 | 119.7° | 120.0° |
| F29 | C27 | O26 | C25 | 177.3° | 60.0° |
| F29 | C27 | F30 | F28 | 120.0° | 120.0° |
| O26 | C27 | F30 | F28 | 122.7° | 120.0° |
| C27 | O26 | C25 | C31 | 101.0° | 0.5° |
| C27 | O26 | C25 | C24 | 79.4° | 180.0° |
| C25 | O26 | C27 | F30 | 57.0° | 60.0° |
| C25 | O26 | C27 | F28 | 63.0° | 180.0° |
| O26 | C25 | C31 | C24 | 179.6° | 179.5° |
| O26 | C25 | C31 | C32 | 179.4° | 179.7° |
| O26 | C25 | C24 | C23 | 179.6° | 180.0° |
| O26 | C25 | C24 | H3 | 0.4° | 0.0° |
| O26 | C25 | C31 | H14 | 0.6° | 0.5° |
| C25 | C31 | C32 | H14 | 180.0° | 179.2° |
| C25 | C31 | C32 | C22 | 1.0° | 0.5° |
| C31 | C25 | C24 | C23 | 0.8° | 0.5° |
| C31 | C25 | C24 | H3 | 179.2° | 179.5° |
| C25 | C31 | C32 | H15 | 179.0° | 179.5° |
| C32 | C31 | C25 | C24 | 1.0° | 0.7° |
| C31 | C32 | C22 | H15 | 180.0° | 180.0° |
| C31 | C32 | C22 | C23 | 0.8° | 0.0° |
| C31 | C32 | C22 | C20 | 176.7° | 179.7° |
| C25 | C24 | C23 | H3 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.6° | 0.1° |
| C25 | C24 | C23 | H13 | 179.3° | 180.0° |
| C24 | C25 | C31 | H14 | 179.0° | 179.9° |
| C35 | C33 | C20 | C22 | 59.3° | 60.0° |
| C35 | C33 | O36 | C20 | 123.9° | 120.0° |
| C35 | C33 | O36 | C34 | 114.7° | 120.0° |
| C35 | C33 | C20 | C34 | 120.4° | 120.0° |
| C35 | C33 | C20 | N19 | 175.6° | 180.0° |
| C35 | C33 | C20 | H2 | 59.8° | 59.9° |
| C35 | C33 | C34 | H16 | 180.0° | 180.0° |
| C35 | C33 | C34 | H17 | 60.0° | 60.0° |
| C35 | C33 | C34 | H18 | 60.0° | 60.0° |
| C33 | C35 | H19 | H20 | 120.0° | 120.0° |
| C33 | C35 | H19 | H21 | 120.0° | 120.0° |
| C33 | C35 | H20 | H21 | 120.0° | 120.0° |
| C35 | C33 | O36 | H22 | 180.0° | 180.0° |
| C32 | C22 | C23 | C24 | 0.7° | 0.3° |
| C32 | C22 | C23 | C20 | 177.5° | 179.6° |
| C32 | C22 | C20 | C33 | 94.7° | 80.3° |
| C32 | C22 | C20 | N19 | 147.6° | 39.7° |
| C32 | C22 | C20 | H2 | 24.0° | 159.7° |
| C32 | C22 | C23 | H13 | 179.3° | 179.7° |
| C22 | C32 | C31 | H14 | 179.0° | 179.7° |
| C24 | C23 | C22 | H13 | 180.0° | 180.0° |
| C24 | C23 | C22 | C20 | 176.8° | 180.0° |
| C23 | C22 | C20 | C33 | 82.9° | 100.0° |
| C23 | C22 | C20 | N19 | 34.8° | 140.0° |
| C23 | C22 | C20 | H2 | 158.5° | 19.9° |
| C22 | C23 | C24 | H3 | 179.4° | 180.0° |
| C23 | C22 | C32 | H15 | 179.2° | 180.0° |
| C22 | C20 | C33 | O36 | 61.1° | 60.0° |
| C22 | C20 | C33 | N19 | 125.1° | 120.0° |
| C22 | C20 | C33 | H2 | 119.1° | 119.9° |
| C22 | C20 | C33 | C34 | 179.7° | 180.0° |
| C22 | C20 | N19 | H2 | 123.2° | 120.0° |
| C22 | C20 | N19 | C17 | 96.8° | 155.0° |
| C22 | C20 | N19 | H12 | 83.3° | 25.0° |
| C20 | C22 | C23 | H13 | 3.2° | 0.1° |
| C20 | C22 | C32 | H15 | 3.2° | 0.3° |
| O36 | C33 | C20 | C34 | 119.2° | 120.0° |
| O36 | C33 | C20 | N19 | 64.0° | 60.0° |
| O36 | C33 | C20 | H2 | 179.8° | 180.0° |
| O36 | C33 | C34 | H16 | 66.3° | 60.0° |
| O36 | C33 | C34 | H17 | 173.7° | 180.0° |
| O36 | C33 | C34 | H18 | 53.7° | 60.0° |
| O36 | C33 | C35 | H19 | 180.0° | 60.0° |
| O36 | C33 | C35 | H20 | 60.0° | 180.0° |
| O36 | C33 | C35 | H21 | 60.0° | 60.0° |
| C33 | C20 | N19 | H2 | 114.7° | 120.0° |
| C33 | C20 | N19 | C17 | 141.2° | 85.0° |
| C33 | C20 | N19 | H12 | 38.8° | 95.0° |
| C20 | C33 | C34 | H16 | 56.7° | 60.0° |
| C20 | C33 | C34 | H17 | 63.3° | 60.0° |
| C20 | C33 | C34 | H18 | 176.7° | 180.0° |
| C20 | C33 | C35 | H19 | 55.9° | 180.0° |
| C20 | C33 | C35 | H20 | 64.1° | 60.0° |
| C20 | C33 | C35 | H21 | 175.9° | 60.1° |
| C20 | C33 | O36 | H22 | 56.0° | 60.0° |
| C34 | C33 | C20 | N19 | 55.2° | 60.0° |
| C34 | C33 | C20 | H2 | 60.6° | 60.1° |
| C33 | C34 | H16 | H17 | 120.0° | 120.0° |
| C33 | C34 | H16 | H18 | 120.0° | 120.0° |
| C33 | C34 | H17 | H18 | 120.0° | 120.0° |
| C34 | C33 | C35 | H19 | 66.1° | 60.0° |
| C34 | C33 | C35 | H20 | 173.9° | 60.0° |
| C34 | C33 | C35 | H21 | 53.9° | 180.0° |
| C34 | C33 | O36 | H22 | 65.3° | 60.0° |
| C20 | N19 | C17 | H12 | 180.0° | 180.0° |
| C20 | N19 | C17 | O18 | 1.6° | 0.0° |
| C20 | N19 | C17 | C10 | 174.7° | 180.0° |
| N3 | C4 | N5 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 179.7° | 179.9° |
| C4 | N3 | C2 | N6 | 0.3° | 0.0° |
| N3 | C4 | N5 | N6 | 2.8° | 0.0° |
| N3 | C4 | N5 | C7 | 175.6° | 180.0° |
| C2 | N3 | C4 | N5 | 2.0° | 0.0° |
| N3 | C2 | C1 | N6 | 179.4° | 179.9° |
| N3 | C2 | N6 | N5 | 1.5° | 0.0° |
| C2 | N3 | C4 | H1 | 178.0° | 179.9° |
| N3 | C2 | C1 | H4 | 0.0° | 89.9° |
| N3 | C2 | C1 | H5 | 120.0° | 150.0° |
| N3 | C2 | C1 | H6 | 120.0° | 30.1° |
| C4 | N5 | N6 | C2 | 2.7° | 0.0° |
| C4 | N5 | N6 | C7 | 172.8° | 180.0° |
| C4 | N5 | C7 | N8 | 26.2° | 7.9° |
| C4 | N5 | C7 | C15 | 158.9° | 171.8° |
| N19 | C17 | O18 | C10 | 176.0° | 180.0° |
| N19 | C17 | C10 | C9 | 14.8° | 180.0° |
| N19 | C17 | C10 | C11 | 160.6° | 0.0° |
| C17 | N19 | C20 | H2 | 26.5° | 35.0° |
| C1 | C2 | N6 | N5 | 178.0° | 179.9° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | N6 | N5 | C7 | 175.5° | 180.0° |
| N6 | C2 | C1 | H4 | 179.4° | 90.0° |
| N6 | C2 | C1 | H5 | 60.6° | 30.0° |
| N6 | C2 | C1 | H6 | 59.4° | 150.0° |
| O18 | C17 | C10 | C9 | 169.0° | 0.0° |
| O18 | C17 | C10 | C11 | 15.6° | 180.0° |
| O18 | C17 | N19 | H12 | 178.5° | 180.0° |
| C17 | C10 | C9 | N8 | 3.3° | 0.0° |
| C17 | C10 | C9 | C11 | 176.1° | 180.0° |
| C17 | C10 | C9 | N13 | 176.9° | 180.0° |
| C17 | C10 | C11 | N12 | 176.9° | 180.0° |
| C17 | C10 | C11 | H7 | 3.1° | 0.1° |
| C10 | C17 | N19 | H12 | 5.3° | 0.0° |
| N6 | N5 | C7 | N8 | 145.2° | 172.1° |
| N6 | N5 | C7 | C15 | 29.8° | 8.2° |
| N6 | N5 | C4 | H1 | 177.2° | 179.9° |
| N5 | C7 | N8 | C15 | 175.2° | 179.7° |
| N5 | C7 | N8 | C9 | 176.8° | 179.7° |
| N5 | C7 | C15 | C16 | 5.3° | 0.0° |
| N5 | C7 | C15 | C14 | 175.8° | 180.0° |
| C7 | N5 | C4 | H1 | 4.4° | 0.1° |
| C7 | N8 | C9 | C10 | 179.2° | 180.0° |
| C7 | N8 | C9 | N13 | 1.1° | 0.0° |
| N8 | C7 | C15 | C16 | 180.0° | 179.7° |
| N8 | C7 | C15 | C14 | 1.1° | 0.3° |
| C9 | N8 | C7 | C15 | 1.6° | 0.0° |
| N8 | C9 | C10 | N13 | 179.8° | 180.0° |
| N8 | C9 | C10 | C11 | 179.5° | 180.0° |
| N8 | C9 | N13 | C14 | 0.0° | 0.3° |
| N8 | C9 | N13 | N12 | 179.6° | 180.0° |
| C7 | C15 | C16 | C14 | 178.9° | 180.0° |
| C7 | C15 | C14 | N13 | 0.1° | 0.6° |
| C7 | C15 | C14 | H8 | 179.9° | 180.0° |
| C7 | C15 | C16 | H9 | 90.7° | 84.5° |
| C7 | C15 | C16 | H10 | 149.3° | 155.6° |
| C7 | C15 | C16 | H11 | 29.4° | 35.6° |
| C9 | C10 | C11 | N12 | 0.7° | 0.0° |
| C10 | C9 | N13 | C14 | 179.8° | 179.7° |
| C10 | C9 | N13 | N12 | 0.6° | 0.0° |
| C9 | C10 | C11 | H7 | 179.3° | 180.0° |
| C11 | C10 | C9 | N13 | 0.8° | 0.0° |
| C10 | C11 | N12 | H7 | 180.0° | 179.9° |
| C10 | C11 | N12 | N13 | 0.3° | 0.0° |
| C9 | N13 | N12 | C11 | 0.1° | 0.0° |
| C9 | N13 | C14 | C15 | 0.4° | 0.6° |
| C9 | N13 | C14 | N12 | 179.5° | 179.6° |
| C9 | N13 | C14 | H8 | 179.6° | 179.9° |
| C11 | N12 | N13 | C14 | 179.7° | 179.6° |
| C16 | C15 | C14 | N13 | 179.1° | 179.4° |
| C16 | C15 | C14 | H8 | 0.9° | 0.1° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H11 | 120.0° | 120.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C15 | C14 | N13 | H8 | 180.0° | 179.4° |
| C15 | C14 | N13 | N12 | 179.1° | 179.8° |
| C14 | C15 | C16 | H9 | 90.4° | 95.5° |
| C14 | C15 | C16 | H10 | 29.6° | 24.5° |
| C14 | C15 | C16 | H11 | 149.5° | 144.4° |
| N13 | N12 | C11 | H7 | 179.6° | 180.0° |
| N12 | N13 | C14 | H8 | 0.9° | 0.4° |
| H2 | C20 | N19 | H12 | 153.5° | 145.0° |
| H3 | C24 | C23 | H13 | 0.6° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H14 | C31 | C32 | H15 | 1.0° | 0.3° |
| H16 | C34 | H17 | H18 | 120.0° | 120.0° |
| H19 | C35 | H20 | H21 | 120.0° | 120.0° |
