6XT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | sing | 1.53Å | 1.48Å | |
| C25 | C23 | sing | 1.53Å | 1.47Å | |
| C24 | C23 | sing | 1.53Å | 1.48Å | |
| C23 | N22 | sing | 1.47Å | 1.46Å | |
| N22 | C15 | sing | 1.38Å | 1.41Å | |
| C14 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.40Å | |
| N12 | C5 | sing | 1.40Å | 1.42Å | |
| C15 | N16 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | N21 | sing | 1.40Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| N18 | C17 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N21 | C20 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.40Å | 1.41Å | |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | C11 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å | |
| C23 | 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) |
| C24 | C25 | C23 | 59.9° | 60.0° |
| C25 | C24 | C23 | 59.8° | 60.0° |
| C25 | C24 | H11 | 120.0° | 117.5° |
| C25 | C24 | H12 | 120.0° | 117.5° |
| C24 | C25 | H19 | 120.1° | 117.5° |
| C24 | C25 | H20 | 120.0° | 117.5° |
| C25 | C23 | C24 | 60.3° | 60.0° |
| C25 | C23 | N22 | 118.7° | 117.5° |
| C25 | C23 | H18 | 115.9° | 117.6° |
| C23 | C25 | H19 | 120.0° | 117.5° |
| C23 | C25 | H20 | 120.0° | 117.5° |
| C24 | C23 | N22 | 118.5° | 117.5° |
| C23 | C24 | H11 | 120.0° | 117.5° |
| C23 | C24 | H12 | 120.0° | 117.6° |
| C24 | C23 | H18 | 115.9° | 117.5° |
| C23 | N22 | C15 | 123.3° | 120.0° |
| C23 | N22 | H17 | 105.9° | 120.0° |
| N22 | C23 | H18 | 116.1° | 115.5° |
| N22 | C15 | C14 | 125.5° | 120.4° |
| N22 | C15 | N16 | 118.2° | 120.4° |
| C15 | N22 | H17 | 105.9° | 120.0° |
| C15 | C14 | C13 | 120.9° | 119.3° |
| C14 | C15 | N16 | 116.3° | 119.1° |
| C15 | C14 | H8 | 119.6° | 120.4° |
| C14 | C13 | N12 | 121.5° | 119.9° |
| C14 | C13 | N18 | 121.7° | 120.2° |
| C13 | C14 | H8 | 119.5° | 120.3° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | C2 | 121.8° | 120.2° |
| C4 | C3 | H4 | 119.1° | 119.9° |
| C3 | C4 | H13 | 120.0° | 120.0° |
| C4 | C5 | N12 | 119.2° | 120.1° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C5 | C4 | H13 | 120.0° | 119.9° |
| C13 | N12 | C5 | 135.9° | 120.0° |
| N12 | C13 | N18 | 116.7° | 119.9° |
| C13 | N12 | H16 | 112.1° | 120.1° |
| N12 | C5 | C6 | 121.5° | 120.0° |
| C5 | N12 | H16 | 112.0° | 120.0° |
| C15 | N16 | N21 | 126.1° | 132.4° |
| C15 | N16 | C17 | 121.9° | 119.8° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | C7 | 117.4° | 120.1° |
| C2 | C3 | H4 | 119.1° | 120.0° |
| C13 | N18 | C17 | 117.6° | 120.9° |
| C5 | C6 | C7 | 120.3° | 119.8° |
| C5 | C6 | H14 | 119.8° | 120.1° |
| N21 | N16 | C17 | 112.0° | 107.7° |
| N16 | N21 | C20 | 104.2° | 108.9° |
| N16 | C17 | N18 | 121.6° | 120.7° |
| N16 | C17 | C19 | 105.5° | 106.9° |
| C1 | C2 | C7 | 121.8° | 119.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C7 | C6 | 120.8° | 119.9° |
| C2 | C7 | N8 | 118.7° | 120.0° |
| N18 | C17 | C19 | 132.9° | 132.4° |
| C6 | C7 | N8 | 118.3° | 120.0° |
| C7 | C6 | H14 | 119.8° | 120.1° |
| N21 | C20 | C19 | 113.0° | 108.9° |
| N21 | C20 | H10 | 123.5° | 125.5° |
| C17 | C19 | C20 | 105.2° | 107.6° |
| C17 | C19 | H9 | 127.4° | 126.2° |
| C7 | N8 | C9 | 128.4° | 120.0° |
| C7 | N8 | H15 | 115.8° | 120.0° |
| C20 | C19 | H9 | 127.4° | 126.2° |
| C19 | C20 | H10 | 123.5° | 125.5° |
| N8 | C9 | O10 | 123.0° | 120.0° |
| N8 | C9 | C11 | 114.8° | 120.0° |
| C9 | N8 | H15 | 115.8° | 120.0° |
| O10 | C9 | C11 | 122.1° | 120.0° |
| C9 | C11 | H5 | 109.5° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.5° |
| C9 | C11 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H11 | C24 | H12 | 109.5° | 115.5° |
| H19 | C25 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C23 | H19 | 109.5° | 107.5° |
| C24 | C25 | C23 | H20 | 109.4° | 107.5° |
| C25 | C24 | C23 | H11 | 109.4° | 107.4° |
| C25 | C24 | C23 | H12 | 109.4° | 107.4° |
| C24 | C25 | C23 | N22 | 108.2° | 107.5° |
| C25 | C24 | H11 | H12 | 144.8° | 145.6° |
| C24 | C25 | C23 | H18 | 106.3° | 107.4° |
| C24 | C25 | H19 | H20 | 144.8° | 145.8° |
| C25 | C23 | N22 | H18 | 145.3° | 145.8° |
| C25 | C23 | N22 | C15 | 84.6° | 131.4° |
| C25 | C23 | N22 | H17 | 37.3° | 48.6° |
| C23 | C25 | H19 | H20 | 144.8° | 145.6° |
| C24 | C23 | N22 | H18 | 144.9° | 145.6° |
| C24 | C23 | N22 | C15 | 154.4° | 159.9° |
| C23 | C24 | H11 | H12 | 144.8° | 145.8° |
| C24 | C23 | N22 | H17 | 32.5° | 20.0° |
| C23 | N22 | C15 | H17 | 121.9° | 179.9° |
| C23 | N22 | C15 | C14 | 9.7° | 4.9° |
| C23 | N22 | C15 | N16 | 170.9° | 174.9° |
| N22 | C23 | C24 | H11 | 0.7° | 145.1° |
| N22 | C23 | C24 | H12 | 141.9° | 0.1° |
| N22 | C23 | C25 | H19 | 142.3° | 145.0° |
| N22 | C23 | C25 | H20 | 1.2° | 0.1° |
| N22 | C15 | C14 | N16 | 179.4° | 179.9° |
| N22 | C15 | C14 | C13 | 178.3° | 180.0° |
| N22 | C15 | N16 | N21 | 1.2° | 0.1° |
| N22 | C15 | N16 | C17 | 178.6° | 180.0° |
| N22 | C15 | C14 | H8 | 1.7° | 0.1° |
| C15 | N22 | C23 | H18 | 60.8° | 14.3° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 175.4° | 179.7° |
| C15 | C14 | C13 | N18 | 1.2° | 0.0° |
| C14 | C15 | N16 | N21 | 179.3° | 180.0° |
| C14 | C15 | N16 | C17 | 0.9° | 0.1° |
| C14 | C15 | N22 | H17 | 112.2° | 175.0° |
| C14 | C13 | N12 | N18 | 176.8° | 179.7° |
| C14 | C13 | N12 | C5 | 175.7° | 174.5° |
| C13 | C14 | C15 | N16 | 1.1° | 0.1° |
| C14 | C13 | N18 | C17 | 1.0° | 0.0° |
| C14 | C13 | N12 | H16 | 4.3° | 5.5° |
| C3 | C4 | C5 | H13 | 180.0° | 180.0° |
| C3 | C4 | C5 | N12 | 178.6° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | C2 | C1 | 178.5° | 180.0° |
| C4 | C3 | C2 | C7 | 2.6° | 0.3° |
| C4 | C5 | N12 | C13 | 179.5° | 145.2° |
| C4 | C5 | N12 | C6 | 177.8° | 179.7° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | C7 | 2.9° | 0.3° |
| C5 | C4 | C3 | H4 | 179.3° | 180.0° |
| C4 | C5 | C6 | H14 | 177.1° | 180.0° |
| C4 | C5 | N12 | H16 | 0.5° | 34.8° |
| C13 | N12 | C5 | H16 | 180.0° | 180.0° |
| C13 | N12 | C5 | C6 | 2.7° | 35.2° |
| N12 | C13 | N18 | C17 | 175.8° | 179.7° |
| N12 | C13 | C14 | H8 | 4.5° | 0.3° |
| C5 | N12 | C13 | N18 | 7.5° | 5.2° |
| N12 | C5 | C6 | C7 | 179.3° | 180.0° |
| N12 | C5 | C4 | H13 | 1.4° | 0.0° |
| N12 | C5 | C6 | H14 | 0.7° | 0.3° |
| C15 | N16 | N21 | C17 | 179.8° | 180.0° |
| C15 | N16 | C17 | N18 | 0.8° | 0.0° |
| C15 | N16 | N21 | C20 | 179.2° | 180.0° |
| C15 | N16 | C17 | C19 | 178.2° | 180.0° |
| N16 | C15 | C14 | H8 | 178.9° | 180.0° |
| N16 | C15 | N22 | H17 | 67.2° | 5.1° |
| C3 | C2 | C1 | C7 | 178.9° | 179.7° |
| C3 | C2 | C7 | C6 | 4.7° | 0.3° |
| C3 | C2 | C7 | N8 | 167.4° | 179.7° |
| C3 | C2 | C1 | H1 | 89.4° | 89.7° |
| C3 | C2 | C1 | H2 | 150.6° | 30.3° |
| C3 | C2 | C1 | H3 | 30.5° | 150.2° |
| C2 | C3 | C4 | H13 | 179.3° | 180.0° |
| C13 | N18 | C17 | N16 | 0.8° | 0.0° |
| C13 | N18 | C17 | C19 | 177.8° | 180.0° |
| N18 | C13 | C14 | H8 | 178.8° | 180.0° |
| N18 | C13 | N12 | H16 | 172.5° | 174.8° |
| C5 | C6 | C7 | C2 | 5.0° | 0.0° |
| C5 | C6 | C7 | H14 | 180.0° | 179.7° |
| C5 | C6 | C7 | N8 | 167.7° | 180.0° |
| C6 | C5 | C4 | H13 | 179.2° | 179.7° |
| C6 | C5 | N12 | H16 | 177.3° | 144.9° |
| N21 | N16 | C17 | N18 | 179.4° | 180.0° |
| N21 | N16 | C17 | C19 | 1.6° | 0.0° |
| N16 | N21 | C20 | C19 | 0.7° | 0.0° |
| N16 | N21 | C20 | H10 | 179.4° | 179.9° |
| N16 | C17 | N18 | C19 | 178.6° | 180.0° |
| C17 | N16 | N21 | C20 | 0.6° | 0.0° |
| N16 | C17 | C19 | C20 | 1.9° | 0.0° |
| N16 | C17 | C19 | H9 | 178.1° | 180.0° |
| C1 | C2 | C7 | C6 | 176.4° | 180.0° |
| C1 | C2 | C7 | N8 | 13.7° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.5° | 0.0° |
| C2 | C7 | C6 | N8 | 162.7° | 180.0° |
| C2 | C7 | N8 | C9 | 166.2° | 155.2° |
| C7 | C2 | C1 | H1 | 89.4° | 90.0° |
| C7 | C2 | C1 | H2 | 30.6° | 150.0° |
| C7 | C2 | C1 | H3 | 150.6° | 30.1° |
| C7 | C2 | C3 | H4 | 177.4° | 179.7° |
| C2 | C7 | C6 | H14 | 175.0° | 179.7° |
| C2 | C7 | N8 | H15 | 13.7° | 24.8° |
| N18 | C17 | C19 | C20 | 179.3° | 180.0° |
| N18 | C17 | C19 | H9 | 0.7° | 0.0° |
| C6 | C7 | N8 | C9 | 30.7° | 24.8° |
| C6 | C7 | N8 | H15 | 149.3° | 155.2° |
| N21 | C20 | C19 | C17 | 1.7° | 0.0° |
| N21 | C20 | C19 | H10 | 180.0° | 179.9° |
| N21 | C20 | C19 | H9 | 178.3° | 180.0° |
| C17 | C19 | C20 | H9 | 180.0° | 180.0° |
| C17 | C19 | C20 | H10 | 178.4° | 179.9° |
| C7 | N8 | C9 | H15 | 180.0° | 180.0° |
| C7 | N8 | C9 | O10 | 74.5° | 5.6° |
| C7 | N8 | C9 | C11 | 102.1° | 174.4° |
| N8 | C7 | C6 | H14 | 12.3° | 0.3° |
| N8 | C9 | O10 | C11 | 176.3° | 180.0° |
| N8 | C9 | C11 | H5 | 176.6° | 90.0° |
| N8 | C9 | C11 | H6 | 56.6° | 30.0° |
| N8 | C9 | C11 | H7 | 63.4° | 150.0° |
| O10 | C9 | C11 | H5 | 0.0° | 89.9° |
| O10 | C9 | C11 | H6 | 120.0° | 150.0° |
| O10 | C9 | C11 | H7 | 120.0° | 30.0° |
| O10 | C9 | N8 | H15 | 105.5° | 174.4° |
| C9 | C11 | H5 | H6 | 120.0° | 120.0° |
| C9 | C11 | H5 | H7 | 120.0° | 120.0° |
| C9 | C11 | H6 | H7 | 120.0° | 120.0° |
| C11 | C9 | N8 | H15 | 77.9° | 5.6° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H13 | 0.7° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H9 | C19 | C20 | H10 | 1.6° | 0.1° |
| H11 | C24 | C23 | H18 | 144.2° | 0.1° |
| H11 | C24 | C25 | H19 | 141.2° | 0.1° |
| H11 | C24 | C25 | H20 | 0.0° | 145.0° |
| H12 | C24 | C23 | H18 | 3.1° | 145.0° |
| H12 | C24 | C25 | H19 | 0.0° | 145.0° |
| H12 | C24 | C25 | H20 | 141.1° | 0.1° |
| H17 | N22 | C23 | H18 | 177.3° | 165.6° |
| H18 | C23 | C25 | H19 | 3.1° | 0.0° |
| H18 | C23 | C25 | H20 | 144.2° | 145.0° |
