XL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N23 | sing | 1.47Å | 1.48Å | |
| N23 | C24 | sing | 1.47Å | 1.44Å | |
| N23 | C21 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C21 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.40Å | |
| O11 | C10 | doub | 1.22Å | 1.20Å | |
| N14 | C08 | sing | 1.38Å | 1.45Å | |
| N12 | C10 | sing | 1.35Å | 1.41Å | |
| C10 | C06 | sing | 1.47Å | 1.50Å | |
| N09 | C08 | doub | 1.29Å | 1.40Å | Aromatic |
| N09 | C05 | sing | 1.34Å | 1.40Å | Aromatic |
| C08 | S07 | sing | 1.76Å | 1.70Å | Aromatic |
| C06 | C05 | doub | 1.42Å | 1.43Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.45Å | Aromatic |
| S07 | C04 | sing | 1.76Å | 1.75Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.43Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C02 | F13 | sing | 1.35Å | 1.34Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| N14 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N23 | C24 | 109.0° | 111.0° |
| C25 | N23 | C21 | 110.0° | 111.0° |
| N23 | C25 | H18 | 109.5° | 109.5° |
| N23 | C25 | H19 | 109.5° | 109.5° |
| N23 | C25 | H20 | 109.5° | 109.4° |
| C24 | N23 | C21 | 111.7° | 111.0° |
| N23 | C24 | H15 | 109.5° | 109.5° |
| N23 | C24 | H16 | 109.5° | 109.5° |
| N23 | C24 | H17 | 109.5° | 109.5° |
| N23 | C21 | C22 | 111.7° | 109.5° |
| N23 | C21 | C18 | 112.5° | 109.4° |
| N23 | C21 | H10 | 108.1° | 109.5° |
| C22 | C21 | C18 | 109.2° | 109.5° |
| C22 | C21 | H10 | 107.7° | 109.5° |
| C21 | C22 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.5° | 109.5° |
| C21 | C18 | C19 | 121.7° | 119.9° |
| C21 | C18 | C17 | 119.5° | 120.0° |
| C18 | C21 | H10 | 107.3° | 109.4° |
| C19 | C18 | C17 | 118.9° | 120.2° |
| C18 | C19 | C20 | 121.2° | 120.0° |
| C18 | C19 | H8 | 119.4° | 120.0° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C18 | C17 | H7 | 119.9° | 119.9° |
| C19 | C20 | C15 | 118.9° | 119.9° |
| C20 | C19 | H8 | 119.4° | 120.0° |
| C19 | C20 | H9 | 120.5° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C17 | C16 | H6 | 119.9° | 120.0° |
| C16 | C17 | H7 | 119.9° | 120.0° |
| C20 | C15 | C16 | 120.7° | 119.9° |
| C20 | C15 | N14 | 120.5° | 120.1° |
| C15 | C20 | H9 | 120.5° | 120.0° |
| C16 | C15 | N14 | 118.8° | 120.1° |
| C15 | C16 | H6 | 119.9° | 120.1° |
| C15 | N14 | C08 | 113.5° | 120.0° |
| C15 | N14 | H5 | 123.3° | 119.9° |
| O11 | C10 | N12 | 121.0° | 120.0° |
| O11 | C10 | C06 | 118.7° | 120.0° |
| N14 | C08 | N09 | 125.2° | 124.9° |
| N14 | C08 | S07 | 126.8° | 124.9° |
| C08 | N14 | H5 | 123.2° | 120.0° |
| N12 | C10 | C06 | 120.4° | 120.0° |
| C10 | N12 | H3 | 120.0° | 120.0° |
| C10 | N12 | H4 | 120.0° | 120.0° |
| C10 | C06 | C05 | 122.8° | 120.0° |
| C10 | C06 | C01 | 117.4° | 120.0° |
| C08 | N09 | C05 | 116.2° | 118.1° |
| N09 | C08 | S07 | 108.0° | 110.2° |
| N09 | C05 | C06 | 127.2° | 128.7° |
| N09 | C05 | C04 | 112.8° | 113.0° |
| C08 | S07 | C04 | 96.6° | 90.4° |
| C05 | C06 | C01 | 119.8° | 120.1° |
| C06 | C05 | C04 | 119.9° | 118.3° |
| C06 | C01 | C02 | 120.5° | 120.4° |
| C06 | C01 | H1 | 119.7° | 119.7° |
| C05 | C04 | S07 | 106.4° | 108.3° |
| C05 | C04 | C03 | 119.4° | 120.5° |
| S07 | C04 | C03 | 134.2° | 131.2° |
| C01 | C02 | C03 | 119.9° | 120.1° |
| C01 | C02 | F13 | 119.9° | 119.9° |
| C02 | C01 | H1 | 119.8° | 119.8° |
| C04 | C03 | C02 | 120.4° | 120.6° |
| C04 | C03 | H2 | 119.8° | 119.7° |
| C03 | C02 | F13 | 120.2° | 119.9° |
| C02 | C03 | H2 | 119.8° | 119.7° |
| H3 | N12 | H4 | 120.0° | 120.0° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H13 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.4° | 109.4° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H18 | C25 | H20 | 109.4° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N23 | C24 | C21 | 121.8° | 123.9° |
| C25 | N23 | C21 | C22 | 54.4° | 58.0° |
| C25 | N23 | C21 | C18 | 68.9° | 178.0° |
| C25 | N23 | C21 | H10 | 172.8° | 62.1° |
| C25 | N23 | C24 | H15 | 180.0° | 63.9° |
| C25 | N23 | C24 | H16 | 60.0° | 56.1° |
| C25 | N23 | C24 | H17 | 60.0° | 176.1° |
| N23 | C25 | H18 | H19 | 120.0° | 120.1° |
| N23 | C25 | H18 | H20 | 120.0° | 119.9° |
| N23 | C25 | H19 | H20 | 120.0° | 120.0° |
| C24 | N23 | C21 | C22 | 175.6° | 178.0° |
| C24 | N23 | C21 | C18 | 52.3° | 58.1° |
| C24 | N23 | C21 | H10 | 66.0° | 61.9° |
| N23 | C24 | H15 | H16 | 120.0° | 120.0° |
| N23 | C24 | H15 | H17 | 120.0° | 120.0° |
| N23 | C24 | H16 | H17 | 120.0° | 120.0° |
| C24 | N23 | C25 | H18 | 180.0° | 66.5° |
| C24 | N23 | C25 | H19 | 60.0° | 173.4° |
| C24 | N23 | C25 | H20 | 60.0° | 53.4° |
| N23 | C21 | C22 | C18 | 125.1° | 119.9° |
| N23 | C21 | C22 | H10 | 118.6° | 120.1° |
| N23 | C21 | C18 | H10 | 118.8° | 120.0° |
| N23 | C21 | C18 | C19 | 77.1° | 133.5° |
| N23 | C21 | C18 | C17 | 102.6° | 46.9° |
| N23 | C21 | C22 | H11 | 180.0° | 180.0° |
| N23 | C21 | C22 | H12 | 60.0° | 60.0° |
| N23 | C21 | C22 | H13 | 60.0° | 60.0° |
| C21 | N23 | C24 | H15 | 58.2° | 60.0° |
| C21 | N23 | C24 | H16 | 178.2° | 180.0° |
| C21 | N23 | C24 | H17 | 61.8° | 60.0° |
| C21 | N23 | C25 | H18 | 57.2° | 57.4° |
| C21 | N23 | C25 | H19 | 62.9° | 62.7° |
| C21 | N23 | C25 | H20 | 177.2° | 177.3° |
| C22 | C21 | C18 | H10 | 116.5° | 120.0° |
| C22 | C21 | C18 | C19 | 47.6° | 106.6° |
| C22 | C21 | C18 | C17 | 132.7° | 73.1° |
| C21 | C22 | H11 | H12 | 120.0° | 120.0° |
| C21 | C22 | H11 | H13 | 120.0° | 120.0° |
| C21 | C22 | H12 | H13 | 120.0° | 120.1° |
| C21 | C18 | C19 | C17 | 179.7° | 179.7° |
| C21 | C18 | C19 | C20 | 179.5° | 180.0° |
| C21 | C18 | C17 | C16 | 179.7° | 179.7° |
| C21 | C18 | C17 | H7 | 0.3° | 0.3° |
| C21 | C18 | C19 | H8 | 0.5° | 0.3° |
| C18 | C21 | C22 | H11 | 54.9° | 60.0° |
| C18 | C21 | C22 | H12 | 65.2° | 60.0° |
| C18 | C21 | C22 | H13 | 174.9° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.6° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | H9 | 180.0° | 179.9° |
| C19 | C18 | C21 | H10 | 164.1° | 13.5° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H6 | 179.5° | 180.0° |
| C17 | C18 | C19 | H8 | 179.8° | 180.0° |
| C17 | C18 | C21 | H10 | 16.2° | 166.9° |
| C19 | C20 | C15 | H9 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 0.5° | 0.5° |
| C19 | C20 | C15 | N14 | 179.9° | 179.7° |
| C17 | C16 | C15 | C20 | 0.7° | 0.2° |
| C17 | C16 | C15 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 179.9° | 180.0° |
| C20 | C15 | C16 | N14 | 179.4° | 179.8° |
| C20 | C15 | N14 | C08 | 125.1° | 141.5° |
| C20 | C15 | N14 | H5 | 54.9° | 38.5° |
| C20 | C15 | C16 | H6 | 179.3° | 179.7° |
| C15 | C20 | C19 | H8 | 180.0° | 179.7° |
| C16 | C15 | N14 | C08 | 54.3° | 38.7° |
| C16 | C15 | N14 | H5 | 125.7° | 141.3° |
| C15 | C16 | C17 | H7 | 179.5° | 180.0° |
| C16 | C15 | C20 | H9 | 179.5° | 180.0° |
| C15 | N14 | C08 | H5 | 180.0° | 180.0° |
| C15 | N14 | C08 | N09 | 21.7° | 173.4° |
| C15 | N14 | C08 | S07 | 158.5° | 6.6° |
| N14 | C15 | C16 | H6 | 0.1° | 0.1° |
| N14 | C15 | C20 | H9 | 0.1° | 0.2° |
| O11 | C10 | N12 | C06 | 179.0° | 180.0° |
| O11 | C10 | C06 | C05 | 11.7° | 0.0° |
| O11 | C10 | C06 | C01 | 167.6° | 179.5° |
| O11 | C10 | N12 | H3 | 0.0° | 180.0° |
| O11 | C10 | N12 | H4 | 180.0° | 0.1° |
| N14 | C08 | N09 | S07 | 179.9° | 180.0° |
| N14 | C08 | N09 | C05 | 179.8° | 180.0° |
| N14 | C08 | S07 | C04 | 179.8° | 180.0° |
| N12 | C10 | C06 | C05 | 169.3° | 180.0° |
| N12 | C10 | C06 | C01 | 11.5° | 0.5° |
| C10 | N12 | H3 | H4 | 180.0° | 179.9° |
| C10 | C06 | C05 | N09 | 0.9° | 0.4° |
| C10 | C06 | C05 | C01 | 179.2° | 179.5° |
| C10 | C06 | C05 | C04 | 179.5° | 180.0° |
| C10 | C06 | C01 | C02 | 179.4° | 180.0° |
| C10 | C06 | C01 | H1 | 0.6° | 0.3° |
| C06 | C10 | N12 | H3 | 179.1° | 0.0° |
| C06 | C10 | N12 | H4 | 1.0° | 180.0° |
| C08 | N09 | C05 | C06 | 179.5° | 179.7° |
| C08 | N09 | C05 | C04 | 0.1° | 0.1° |
| N09 | C08 | S07 | C04 | 0.3° | 0.1° |
| N09 | C08 | N14 | H5 | 158.3° | 6.6° |
| C05 | N09 | C08 | S07 | 0.3° | 0.1° |
| N09 | C05 | C06 | C04 | 179.6° | 179.6° |
| N09 | C05 | C06 | C01 | 179.8° | 179.8° |
| N09 | C05 | C04 | S07 | 0.1° | 0.0° |
| N09 | C05 | C04 | C03 | 179.8° | 180.0° |
| C08 | S07 | C04 | C05 | 0.2° | 0.0° |
| C08 | S07 | C04 | C03 | 179.6° | 180.0° |
| S07 | C08 | N14 | H5 | 21.5° | 173.4° |
| C06 | C05 | C04 | S07 | 179.8° | 179.7° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C01 | C06 | C05 | C04 | 0.2° | 0.6° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | F13 | 179.6° | 179.7° |
| C05 | C04 | S07 | C03 | 179.9° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H2 | 179.9° | 180.0° |
| S07 | C04 | C03 | C02 | 179.9° | 180.0° |
| S07 | C04 | C03 | H2 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | F13 | 179.6° | 180.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | F13 | 179.7° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| F13 | C02 | C01 | H1 | 0.4° | 0.0° |
| F13 | C02 | C03 | H2 | 0.3° | 0.0° |
| H6 | C16 | C17 | H7 | 0.5° | 0.0° |
| H8 | C19 | C20 | H9 | 0.0° | 0.2° |
| H10 | C21 | C22 | H11 | 61.4° | 60.0° |
| H10 | C21 | C22 | H12 | 178.6° | 180.0° |
| H10 | C21 | C22 | H13 | 58.6° | 60.0° |
| H11 | C22 | H12 | H13 | 120.0° | 119.9° |
| H15 | C24 | H16 | H17 | 120.0° | 120.0° |
| H18 | C25 | H19 | H20 | 120.0° | 120.0° |
