X68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | N08 | sing | 1.42Å | 1.38Å | |
| N08 | C07 | sing | 1.35Å | 1.43Å | |
| O10 | C07 | doub | 1.21Å | 1.20Å | |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| N14 | C15 | sing | 1.40Å | 1.45Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O22 | doub | 1.21Å | 1.19Å | |
| C12 | N11 | sing | 1.35Å | 1.42Å | |
| N11 | C06 | sing | 1.46Å | 1.47Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| C21 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| F20 | C19 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | BR01 | sing | 1.89Å | 1.92Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| O09 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | N08 | C07 | 119.5° | 120.0° |
| O09 | N08 | H12 | 120.3° | 120.0° |
| N08 | O09 | H15 | 109.5° | 114.0° |
| N08 | C07 | O10 | 119.6° | 120.0° |
| N08 | C07 | C06 | 115.4° | 120.0° |
| C07 | N08 | H12 | 120.3° | 120.0° |
| O10 | C07 | C06 | 125.0° | 120.0° |
| C07 | C06 | N11 | 109.8° | 109.5° |
| C07 | C06 | C05 | 112.0° | 109.5° |
| C07 | C06 | H8 | 106.9° | 109.5° |
| C13 | N14 | C15 | 117.4° | 120.0° |
| N14 | C13 | C12 | 105.8° | 109.5° |
| N14 | C13 | H1 | 110.4° | 109.4° |
| N14 | C13 | H2 | 110.4° | 109.4° |
| C13 | N14 | H14 | 107.4° | 120.0° |
| N14 | C15 | C21 | 118.3° | 120.0° |
| N14 | C15 | C16 | 122.2° | 120.1° |
| C15 | N14 | H14 | 107.5° | 120.0° |
| C13 | C12 | O22 | 123.0° | 120.0° |
| C13 | C12 | N11 | 116.8° | 120.0° |
| C12 | C13 | H1 | 110.4° | 109.5° |
| C12 | C13 | H2 | 110.4° | 109.5° |
| O22 | C12 | N11 | 120.2° | 120.0° |
| C12 | N11 | C06 | 120.4° | 120.0° |
| C12 | N11 | H13 | 119.8° | 120.0° |
| N11 | C06 | C05 | 113.2° | 109.5° |
| N11 | C06 | H8 | 107.6° | 109.4° |
| C06 | N11 | H13 | 119.8° | 120.0° |
| C06 | C05 | C23 | 117.1° | 120.0° |
| C06 | C05 | C04 | 121.2° | 120.0° |
| C05 | C06 | H8 | 107.0° | 109.5° |
| C15 | C21 | C19 | 118.5° | 119.9° |
| C21 | C15 | C16 | 119.4° | 119.9° |
| C15 | C21 | H4 | 120.7° | 120.1° |
| C21 | C19 | F20 | 115.1° | 120.0° |
| C21 | C19 | C18 | 123.2° | 120.1° |
| C19 | C21 | H4 | 120.8° | 120.1° |
| C15 | C16 | C17 | 122.4° | 119.9° |
| C15 | C16 | H9 | 118.8° | 120.1° |
| C23 | C05 | C04 | 121.7° | 120.0° |
| C05 | C23 | C24 | 118.0° | 120.0° |
| C05 | C23 | H11 | 121.0° | 120.0° |
| C05 | C04 | C03 | 120.3° | 120.0° |
| C05 | C04 | H7 | 119.9° | 120.0° |
| F20 | C19 | C18 | 121.6° | 120.0° |
| C23 | C24 | C02 | 119.9° | 120.0° |
| C23 | C24 | H5 | 120.1° | 120.0° |
| C24 | C23 | H11 | 121.0° | 120.0° |
| C19 | C18 | C17 | 118.1° | 120.1° |
| C19 | C18 | H10 | 121.0° | 119.9° |
| C16 | C17 | C18 | 118.2° | 120.2° |
| C16 | C17 | H3 | 120.9° | 119.9° |
| C17 | C16 | H9 | 118.8° | 120.0° |
| C04 | C03 | C02 | 117.6° | 120.0° |
| C04 | C03 | H6 | 121.2° | 120.1° |
| C03 | C04 | H7 | 119.8° | 120.0° |
| C24 | C02 | C03 | 122.5° | 120.0° |
| C24 | C02 | BR01 | 118.6° | 120.0° |
| C02 | C24 | H5 | 120.1° | 120.1° |
| C18 | C17 | H3 | 120.9° | 119.9° |
| C17 | C18 | H10 | 121.0° | 120.0° |
| C03 | C02 | BR01 | 118.9° | 120.0° |
| C02 | C03 | H6 | 121.2° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | N08 | C07 | H12 | 180.0° | 180.0° |
| O09 | N08 | C07 | O10 | 2.4° | 0.0° |
| O09 | N08 | C07 | C06 | 179.8° | 180.0° |
| N08 | C07 | O10 | C06 | 177.6° | 180.0° |
| N08 | C07 | C06 | N11 | 122.4° | 180.0° |
| N08 | C07 | C06 | C05 | 111.0° | 60.0° |
| N08 | C07 | C06 | H8 | 6.0° | 60.0° |
| C07 | N08 | O09 | H15 | 1.0° | 180.0° |
| O10 | C07 | C06 | N11 | 55.3° | 0.0° |
| O10 | C07 | C06 | C05 | 71.3° | 120.0° |
| O10 | C07 | C06 | H8 | 171.7° | 120.0° |
| O10 | C07 | N08 | H12 | 177.6° | 180.0° |
| C07 | C06 | N11 | C12 | 116.1° | 85.0° |
| C07 | C06 | N11 | C05 | 126.0° | 120.0° |
| C07 | C06 | N11 | H8 | 116.0° | 120.0° |
| C07 | C06 | C05 | H8 | 116.9° | 120.0° |
| C07 | C06 | C05 | C23 | 57.1° | 100.0° |
| C07 | C06 | C05 | C04 | 123.3° | 79.5° |
| C06 | C07 | N08 | H12 | 0.2° | 0.0° |
| C07 | C06 | N11 | H13 | 63.9° | 95.0° |
| C13 | N14 | C15 | H14 | 121.1° | 180.0° |
| N14 | C13 | C12 | H1 | 119.4° | 120.0° |
| N14 | C13 | C12 | H2 | 119.4° | 119.9° |
| N14 | C13 | C12 | O22 | 179.4° | 0.0° |
| N14 | C13 | C12 | N11 | 0.9° | 180.0° |
| C13 | N14 | C15 | C21 | 156.1° | 0.3° |
| C13 | N14 | C15 | C16 | 21.4° | 180.0° |
| N14 | C13 | H1 | H2 | 121.7° | 120.0° |
| C15 | N14 | C13 | C12 | 94.2° | 180.0° |
| N14 | C15 | C21 | C16 | 177.5° | 179.7° |
| N14 | C15 | C21 | C19 | 179.6° | 179.7° |
| N14 | C15 | C16 | C17 | 179.3° | 179.7° |
| C15 | N14 | C13 | H1 | 25.3° | 60.0° |
| C15 | N14 | C13 | H2 | 146.4° | 60.0° |
| N14 | C15 | C21 | H4 | 0.4° | 0.3° |
| N14 | C15 | C16 | H9 | 0.7° | 0.3° |
| C13 | C12 | O22 | N11 | 178.4° | 180.0° |
| C13 | C12 | N11 | C06 | 178.5° | 180.0° |
| C12 | C13 | H1 | H2 | 121.7° | 120.1° |
| C13 | C12 | N11 | H13 | 1.5° | 0.0° |
| C12 | C13 | N14 | H14 | 27.0° | 0.0° |
| O22 | C12 | N11 | C06 | 3.0° | 0.0° |
| O22 | C12 | C13 | H1 | 60.0° | 120.0° |
| O22 | C12 | C13 | H2 | 61.2° | 119.9° |
| O22 | C12 | N11 | H13 | 177.0° | 180.0° |
| C12 | N11 | C06 | H13 | 180.0° | 180.0° |
| C12 | N11 | C06 | C05 | 117.9° | 155.0° |
| N11 | C12 | C13 | H1 | 118.5° | 60.0° |
| N11 | C12 | C13 | H2 | 120.3° | 60.1° |
| C12 | N11 | C06 | H8 | 0.2° | 35.0° |
| N11 | C06 | C05 | H8 | 118.3° | 120.0° |
| N11 | C06 | C05 | C23 | 178.1° | 140.0° |
| N11 | C06 | C05 | C04 | 1.5° | 40.6° |
| C06 | C05 | C23 | C04 | 179.6° | 179.5° |
| C06 | C05 | C23 | C24 | 179.8° | 180.0° |
| C06 | C05 | C04 | C03 | 178.5° | 179.7° |
| C06 | C05 | C04 | H7 | 1.5° | 0.3° |
| C06 | C05 | C23 | H11 | 0.1° | 0.6° |
| C05 | C06 | N11 | H13 | 62.1° | 25.1° |
| C15 | C21 | C19 | H4 | 180.0° | 180.0° |
| C15 | C21 | C19 | F20 | 179.5° | 180.0° |
| C15 | C21 | C19 | C18 | 1.8° | 0.0° |
| C21 | C15 | C16 | C17 | 3.3° | 0.1° |
| C21 | C15 | C16 | H9 | 176.6° | 180.0° |
| C21 | C15 | N14 | H14 | 82.8° | 179.7° |
| C19 | C21 | C15 | C16 | 2.9° | 0.0° |
| C21 | C19 | F20 | C18 | 177.7° | 180.0° |
| C21 | C19 | C18 | C17 | 0.9° | 0.0° |
| C21 | C19 | C18 | H10 | 179.1° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 2.4° | 0.0° |
| C15 | C16 | C17 | H3 | 177.6° | 180.0° |
| C16 | C15 | C21 | H4 | 177.1° | 180.0° |
| C16 | C15 | N14 | H14 | 99.8° | 0.0° |
| C05 | C23 | C24 | H11 | 180.0° | 179.4° |
| C23 | C05 | C04 | C03 | 1.1° | 0.3° |
| C05 | C23 | C24 | C02 | 1.7° | 0.5° |
| C05 | C23 | C24 | H5 | 178.3° | 179.7° |
| C23 | C05 | C04 | H7 | 178.9° | 179.7° |
| C23 | C05 | C06 | H8 | 59.8° | 20.0° |
| C04 | C05 | C23 | C24 | 0.5° | 0.5° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.6° | 0.0° |
| C05 | C04 | C03 | H6 | 178.4° | 180.0° |
| C04 | C05 | C06 | H8 | 119.9° | 160.5° |
| C04 | C05 | C23 | H11 | 179.5° | 180.0° |
| F20 | C19 | C18 | C17 | 178.4° | 180.0° |
| F20 | C19 | C21 | H4 | 0.5° | 0.0° |
| F20 | C19 | C18 | H10 | 1.5° | 0.1° |
| C23 | C24 | C02 | H5 | 180.0° | 179.7° |
| C23 | C24 | C02 | C03 | 1.3° | 0.3° |
| C23 | C24 | C02 | BR01 | 178.1° | 179.8° |
| C19 | C18 | C17 | C16 | 1.1° | 0.0° |
| C19 | C18 | C17 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | H3 | 178.9° | 179.9° |
| C18 | C19 | C21 | H4 | 178.2° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | H10 | 178.9° | 179.9° |
| C04 | C03 | C02 | C24 | 0.4° | 0.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C04 | C03 | C02 | BR01 | 179.8° | 180.0° |
| C24 | C02 | C03 | BR01 | 179.4° | 180.0° |
| C24 | C02 | C03 | H6 | 179.6° | 180.0° |
| C02 | C24 | C23 | H11 | 178.3° | 180.0° |
| C18 | C17 | C16 | H9 | 177.6° | 180.0° |
| C03 | C02 | C24 | H5 | 178.7° | 180.0° |
| C02 | C03 | C04 | H7 | 178.4° | 180.0° |
| BR01 | C02 | C24 | H5 | 1.9° | 0.0° |
| BR01 | C02 | C03 | H6 | 0.2° | 0.0° |
| H1 | C13 | N14 | H14 | 146.4° | 120.0° |
| H2 | C13 | N14 | H14 | 92.5° | 120.0° |
| H3 | C17 | C16 | H9 | 2.4° | 0.1° |
| H3 | C17 | C18 | H10 | 1.1° | 0.0° |
| H5 | C24 | C23 | H11 | 1.7° | 0.3° |
| H6 | C03 | C04 | H7 | 1.6° | 0.0° |
| H8 | C06 | N11 | H13 | 179.9° | 145.0° |
| H12 | N08 | O09 | H15 | 178.9° | 0.0° |
