X4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | N08 | sing | 1.42Å | 1.39Å | |
| N08 | C07 | sing | 1.35Å | 1.44Å | |
| O10 | C07 | doub | 1.21Å | 1.21Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| N14 | C13 | sing | 1.46Å | 1.46Å | |
| N14 | C15 | sing | 1.40Å | 1.46Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O21 | doub | 1.21Å | 1.19Å | |
| C12 | N11 | sing | 1.35Å | 1.44Å | |
| N11 | C06 | sing | 1.46Å | 1.45Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C20 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | BR01 | sing | 1.89Å | 1.94Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | 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 | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N08 | H13 | sing | 0.97Å | 1.00Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| O09 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | N08 | C07 | 118.6° | 120.0° |
| O09 | N08 | H13 | 120.7° | 120.1° |
| N08 | O09 | H16 | 109.5° | 114.0° |
| N08 | C07 | O10 | 122.0° | 120.0° |
| N08 | C07 | C06 | 115.3° | 120.1° |
| C07 | N08 | H13 | 120.7° | 119.9° |
| O10 | C07 | C06 | 122.7° | 120.0° |
| C07 | C06 | N11 | 107.9° | 109.5° |
| C07 | C06 | C05 | 112.7° | 109.5° |
| C07 | C06 | H8 | 108.2° | 109.5° |
| C13 | N14 | C15 | 119.9° | 120.0° |
| N14 | C13 | C12 | 107.0° | 109.5° |
| N14 | C13 | H1 | 110.1° | 109.5° |
| N14 | C13 | H2 | 110.1° | 109.4° |
| C13 | N14 | H15 | 106.8° | 120.0° |
| N14 | C15 | C20 | 120.1° | 120.1° |
| N14 | C15 | C16 | 120.3° | 120.1° |
| C15 | N14 | H15 | 106.8° | 120.0° |
| C13 | C12 | O21 | 122.6° | 120.0° |
| C13 | C12 | N11 | 118.7° | 120.1° |
| C12 | C13 | H1 | 110.1° | 109.5° |
| C12 | C13 | H2 | 110.1° | 109.5° |
| O21 | C12 | N11 | 118.7° | 119.9° |
| C12 | N11 | C06 | 115.4° | 120.0° |
| C12 | N11 | H14 | 122.3° | 119.9° |
| N11 | C06 | C05 | 110.6° | 109.5° |
| N11 | C06 | H8 | 109.1° | 109.5° |
| C06 | N11 | H14 | 122.3° | 120.0° |
| C06 | C05 | C22 | 118.1° | 120.0° |
| C06 | C05 | C04 | 120.4° | 120.0° |
| C05 | C06 | H8 | 108.2° | 109.4° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C20 | C15 | C16 | 119.5° | 119.8° |
| C15 | C20 | H4 | 119.9° | 120.1° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C19 | C20 | H4 | 120.0° | 120.0° |
| C20 | C19 | H11 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.5° | 119.9° |
| C15 | C16 | H9 | 119.8° | 120.0° |
| C22 | C05 | C04 | 121.6° | 120.0° |
| C05 | C22 | C23 | 118.4° | 120.0° |
| C05 | C22 | H5 | 120.8° | 120.0° |
| C05 | C04 | C03 | 119.3° | 120.0° |
| C05 | C04 | H7 | 120.3° | 120.0° |
| C22 | C23 | C02 | 120.4° | 120.0° |
| C23 | C22 | H5 | 120.8° | 120.0° |
| C22 | C23 | H12 | 119.8° | 120.0° |
| C19 | C18 | C17 | 120.3° | 120.2° |
| C19 | C18 | H10 | 119.9° | 119.9° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.6° | 120.1° |
| C16 | C17 | H3 | 120.2° | 119.9° |
| C17 | C16 | H9 | 119.8° | 120.0° |
| C04 | C03 | C02 | 119.1° | 120.0° |
| C04 | C03 | H6 | 120.4° | 120.0° |
| C03 | C04 | H7 | 120.3° | 120.0° |
| C23 | C02 | C03 | 121.1° | 120.0° |
| C23 | C02 | BR01 | 118.8° | 120.0° |
| C02 | C23 | H12 | 119.8° | 120.0° |
| C18 | C17 | H3 | 120.2° | 120.0° |
| C17 | C18 | H10 | 119.9° | 119.9° |
| C03 | C02 | BR01 | 120.1° | 120.0° |
| C02 | C03 | H6 | 120.4° | 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 | H13 | 180.0° | 180.0° |
| O09 | N08 | C07 | O10 | 0.4° | 0.0° |
| O09 | N08 | C07 | C06 | 178.8° | 180.0° |
| N08 | C07 | O10 | C06 | 179.2° | 179.9° |
| N08 | C07 | C06 | N11 | 132.1° | 180.0° |
| N08 | C07 | C06 | C05 | 105.4° | 60.0° |
| N08 | C07 | C06 | H8 | 14.3° | 60.0° |
| C07 | N08 | O09 | H16 | 0.2° | 180.0° |
| O10 | C07 | C06 | N11 | 47.1° | 0.1° |
| O10 | C07 | C06 | C05 | 75.4° | 120.0° |
| O10 | C07 | C06 | H8 | 165.0° | 120.0° |
| O10 | C07 | N08 | H13 | 179.6° | 179.9° |
| C07 | C06 | N11 | C12 | 118.7° | 85.0° |
| C07 | C06 | N11 | C05 | 123.7° | 120.0° |
| C07 | C06 | N11 | H8 | 117.3° | 120.0° |
| C07 | C06 | C05 | H8 | 119.6° | 120.0° |
| C07 | C06 | C05 | C22 | 58.0° | 100.0° |
| C07 | C06 | C05 | C04 | 120.8° | 80.0° |
| C06 | C07 | N08 | H13 | 1.2° | 0.0° |
| C07 | C06 | N11 | H14 | 61.3° | 95.0° |
| C13 | N14 | C15 | H15 | 121.5° | 180.0° |
| N14 | C13 | C12 | H1 | 119.6° | 120.0° |
| N14 | C13 | C12 | H2 | 119.6° | 120.0° |
| N14 | C13 | C12 | O21 | 177.5° | 0.0° |
| N14 | C13 | C12 | N11 | 2.3° | 180.0° |
| C13 | N14 | C15 | C20 | 176.5° | 0.3° |
| C13 | N14 | C15 | C16 | 2.0° | 180.0° |
| N14 | C13 | H1 | H2 | 121.1° | 120.0° |
| C15 | N14 | C13 | C12 | 86.0° | 180.0° |
| N14 | C15 | C20 | C16 | 178.5° | 179.7° |
| N14 | C15 | C20 | C19 | 179.0° | 179.8° |
| N14 | C15 | C16 | C17 | 179.9° | 179.7° |
| C15 | N14 | C13 | H1 | 33.6° | 60.0° |
| C15 | N14 | C13 | H2 | 154.4° | 60.0° |
| N14 | C15 | C20 | H4 | 1.0° | 0.3° |
| N14 | C15 | C16 | H9 | 0.1° | 0.3° |
| C13 | C12 | O21 | N11 | 179.8° | 180.0° |
| C13 | C12 | N11 | C06 | 179.6° | 180.0° |
| C12 | C13 | H1 | H2 | 121.1° | 120.0° |
| C13 | C12 | N11 | H14 | 0.4° | 0.1° |
| C12 | C13 | N14 | H15 | 35.5° | 0.0° |
| O21 | C12 | N11 | C06 | 0.2° | 0.0° |
| O21 | C12 | C13 | H1 | 62.9° | 120.0° |
| O21 | C12 | C13 | H2 | 57.9° | 120.0° |
| O21 | C12 | N11 | H14 | 179.8° | 179.9° |
| C12 | N11 | C06 | H14 | 180.0° | 180.0° |
| C12 | N11 | C06 | C05 | 117.5° | 155.0° |
| N11 | C12 | C13 | H1 | 117.3° | 60.0° |
| N11 | C12 | C13 | H2 | 121.9° | 60.0° |
| C12 | N11 | C06 | H8 | 1.4° | 35.0° |
| N11 | C06 | C05 | H8 | 119.5° | 120.0° |
| N11 | C06 | C05 | C22 | 178.9° | 140.0° |
| N11 | C06 | C05 | C04 | 0.1° | 40.1° |
| C06 | C05 | C22 | C04 | 178.8° | 179.9° |
| C06 | C05 | C22 | C23 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 179.4° | 179.4° |
| C06 | C05 | C22 | H5 | 0.6° | 0.3° |
| C06 | C05 | C04 | H7 | 0.6° | 0.2° |
| C05 | C06 | N11 | H14 | 62.5° | 25.0° |
| C15 | C20 | C19 | H4 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | C17 | 1.4° | 0.0° |
| C20 | C15 | C16 | H9 | 178.6° | 180.0° |
| C15 | C20 | C19 | H11 | 179.5° | 180.0° |
| C20 | C15 | N14 | H15 | 62.1° | 179.8° |
| C19 | C20 | C15 | C16 | 0.5° | 0.0° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C20 | C19 | C18 | H10 | 179.4° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.3° | 0.0° |
| C15 | C16 | C17 | H3 | 178.7° | 180.0° |
| C16 | C15 | C20 | H4 | 179.5° | 180.0° |
| C16 | C15 | N14 | H15 | 119.5° | 0.0° |
| C05 | C22 | C23 | H5 | 180.0° | 179.7° |
| C22 | C05 | C04 | C03 | 0.6° | 0.5° |
| C05 | C22 | C23 | C02 | 0.1° | 0.3° |
| C22 | C05 | C04 | H7 | 179.4° | 179.7° |
| C22 | C05 | C06 | H8 | 61.6° | 20.0° |
| C05 | C22 | C23 | H12 | 179.9° | 179.7° |
| C04 | C05 | C22 | C23 | 0.6° | 0.1° |
| C05 | C04 | C03 | H7 | 180.0° | 179.2° |
| C05 | C04 | C03 | C02 | 0.0° | 0.8° |
| C04 | C05 | C22 | H5 | 179.4° | 179.8° |
| C05 | C04 | C03 | H6 | 180.0° | 179.8° |
| C04 | C05 | C06 | H8 | 119.6° | 160.1° |
| C22 | C23 | C02 | H12 | 180.0° | 180.0° |
| C22 | C23 | C02 | C03 | 0.5° | 0.1° |
| C22 | C23 | C02 | BR01 | 179.3° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | H3 | 179.7° | 180.0° |
| C18 | C19 | C20 | H4 | 179.5° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 179.7° | 180.0° |
| C04 | C03 | C02 | C23 | 0.5° | 0.6° |
| C04 | C03 | C02 | H6 | 180.0° | 179.4° |
| C04 | C03 | C02 | BR01 | 179.3° | 179.5° |
| C23 | C02 | C03 | BR01 | 179.8° | 179.9° |
| C02 | C23 | C22 | H5 | 179.9° | 180.0° |
| C23 | C02 | C03 | H6 | 179.5° | 180.0° |
| C18 | C17 | C16 | H9 | 178.7° | 180.0° |
| C17 | C18 | C19 | H11 | 179.4° | 180.0° |
| C02 | C03 | C04 | H7 | 180.0° | 180.0° |
| C03 | C02 | C23 | H12 | 179.6° | 180.0° |
| BR01 | C02 | C03 | H6 | 0.7° | 0.1° |
| BR01 | C02 | C23 | H12 | 0.7° | 0.0° |
| H1 | C13 | N14 | H15 | 155.1° | 120.0° |
| H2 | C13 | N14 | H15 | 84.1° | 120.0° |
| H3 | C17 | C16 | H9 | 1.3° | 0.0° |
| H3 | C17 | C18 | H10 | 0.3° | 0.1° |
| H4 | C20 | C19 | H11 | 0.5° | 0.1° |
| H5 | C22 | C23 | H12 | 0.1° | 0.0° |
| H6 | C03 | C04 | H7 | 0.0° | 0.6° |
| H8 | C06 | N11 | H14 | 178.6° | 144.9° |
| H10 | C18 | C19 | H11 | 0.6° | 0.0° |
| H13 | N08 | O09 | H16 | 179.8° | 0.0° |
