XTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| N2 | C3 | sing | 1.35Å | 1.39Å | |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.42Å | |
| C15 | C16 | doub | 1.34Å | 1.34Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| N2 | C16 | sing | 1.36Å | 1.37Å | |
| C4 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 105.2° | 109.4° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| N1 | C1 | H3 | 110.5° | 109.4° |
| N1 | C1 | H4 | 110.5° | 109.5° |
| C1 | C2 | N2 | 113.1° | 109.5° |
| C1 | C2 | C17 | 110.3° | 109.4° |
| C2 | C1 | H3 | 110.5° | 109.5° |
| C2 | C1 | H4 | 110.5° | 109.5° |
| C1 | C2 | H5 | 107.4° | 109.5° |
| C2 | N2 | C3 | 118.6° | 118.8° |
| N2 | C2 | C17 | 110.8° | 109.5° |
| C2 | N2 | C16 | 117.7° | 118.9° |
| N2 | C2 | H5 | 107.7° | 109.5° |
| N2 | C3 | C4 | 116.0° | 119.2° |
| N2 | C3 | O1 | 119.6° | 120.4° |
| C3 | N2 | C16 | 123.6° | 122.3° |
| C3 | C4 | C5 | 119.9° | 121.9° |
| C4 | C3 | O1 | 124.4° | 120.4° |
| C3 | C4 | C14 | 119.5° | 118.3° |
| C4 | C5 | C6 | 120.5° | 119.8° |
| C5 | C4 | C14 | 120.6° | 119.8° |
| C4 | C5 | H6 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.1° | 120.9° |
| C6 | C5 | H6 | 119.8° | 120.1° |
| C5 | C6 | H7 | 120.5° | 119.6° |
| C6 | C7 | C8 | 122.6° | 120.6° |
| C7 | C6 | H7 | 120.4° | 119.5° |
| C6 | C7 | H8 | 118.7° | 119.7° |
| C7 | C8 | C9 | 115.8° | 120.4° |
| C7 | C8 | C14 | 118.2° | 119.3° |
| C8 | C7 | H8 | 118.7° | 119.7° |
| C8 | C9 | C10 | 122.6° | 120.6° |
| C9 | C8 | C14 | 125.9° | 120.4° |
| C8 | C9 | C13 | 120.8° | 120.5° |
| C9 | C10 | C11 | 120.9° | 118.3° |
| C10 | C9 | C13 | 116.5° | 118.9° |
| C9 | C10 | H9 | 119.6° | 120.9° |
| C10 | C11 | C12 | 118.0° | 119.3° |
| C10 | C11 | H10 | 121.0° | 120.3° |
| C11 | C10 | H9 | 119.5° | 120.8° |
| C11 | C12 | N3 | 123.1° | 121.0° |
| C12 | C11 | H10 | 121.0° | 120.4° |
| C11 | C12 | H11 | 118.5° | 119.5° |
| C12 | N3 | C13 | 117.8° | 121.9° |
| N3 | C12 | H11 | 118.5° | 119.5° |
| N3 | C13 | C9 | 123.8° | 120.5° |
| N3 | C13 | H12 | 118.1° | 119.7° |
| C8 | C14 | C15 | 121.6° | 121.9° |
| C8 | C14 | C4 | 118.8° | 119.7° |
| C14 | C15 | C16 | 120.5° | 119.4° |
| C15 | C14 | C4 | 119.6° | 118.4° |
| C14 | C15 | H13 | 119.7° | 120.3° |
| C15 | C16 | N2 | 120.6° | 122.4° |
| C16 | C15 | H13 | 119.8° | 120.3° |
| C15 | C16 | H14 | 119.7° | 118.8° |
| C2 | C17 | C18 | 117.1° | 109.5° |
| C17 | C2 | H5 | 107.3° | 109.4° |
| C2 | C17 | H15 | 107.5° | 109.5° |
| C2 | C17 | H16 | 107.5° | 109.5° |
| C17 | C18 | C19 | 113.4° | 109.4° |
| C17 | C18 | C20 | 110.8° | 109.5° |
| C18 | C17 | H15 | 107.5° | 109.5° |
| C18 | C17 | H16 | 107.5° | 109.4° |
| C17 | C18 | H17 | 107.6° | 109.4° |
| C19 | C18 | C20 | 109.0° | 109.5° |
| C19 | C18 | H17 | 108.0° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.4° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C20 | C18 | H17 | 107.9° | 109.5° |
| C18 | C20 | H23 | 109.5° | 109.5° |
| C18 | C20 | H21 | 109.5° | 109.5° |
| C18 | C20 | H22 | 109.5° | 109.5° |
| N2 | C16 | H14 | 119.7° | 118.8° |
| C9 | C13 | H12 | 118.1° | 119.7° |
| H2 | N1 | H1 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H20 | C19 | H18 | 109.5° | 109.5° |
| H20 | C19 | H19 | 109.4° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H23 | C20 | H21 | 109.4° | 109.5° |
| H23 | C20 | H22 | 109.5° | 109.4° |
| H21 | C20 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H3 | 119.3° | 120.0° |
| N1 | C1 | C2 | H4 | 119.3° | 120.0° |
| N1 | C1 | C2 | N2 | 71.3° | 55.1° |
| N1 | C1 | C2 | C17 | 164.0° | 175.0° |
| C1 | N1 | H2 | H1 | 120.0° | 123.9° |
| N1 | C1 | H3 | H4 | 122.0° | 120.0° |
| N1 | C1 | C2 | H5 | 47.4° | 65.0° |
| C1 | C2 | N2 | C17 | 124.4° | 120.0° |
| C1 | C2 | N2 | H5 | 118.5° | 120.1° |
| C1 | C2 | N2 | C3 | 110.5° | 120.0° |
| C1 | C2 | C17 | H5 | 116.7° | 120.0° |
| C1 | C2 | C17 | C18 | 170.0° | 175.0° |
| C1 | C2 | N2 | C16 | 71.5° | 59.9° |
| C2 | C1 | N1 | H2 | 180.0° | 56.1° |
| C2 | C1 | N1 | H1 | 60.0° | 180.0° |
| C2 | C1 | H3 | H4 | 122.0° | 120.1° |
| C1 | C2 | C17 | H15 | 68.9° | 55.0° |
| C1 | C2 | C17 | H16 | 48.9° | 65.0° |
| C2 | N2 | C3 | C16 | 177.9° | 180.0° |
| C2 | N2 | C3 | C4 | 173.7° | 180.0° |
| C2 | N2 | C16 | C15 | 174.3° | 179.7° |
| C2 | N2 | C3 | O1 | 5.0° | 0.1° |
| N2 | C2 | C17 | H5 | 117.3° | 120.0° |
| N2 | C2 | C17 | C18 | 44.0° | 65.0° |
| N2 | C2 | C1 | H3 | 169.4° | 175.0° |
| N2 | C2 | C1 | H4 | 48.0° | 64.9° |
| C2 | N2 | C16 | H14 | 5.8° | 0.1° |
| N2 | C2 | C17 | H15 | 165.1° | 175.0° |
| N2 | C2 | C17 | H16 | 77.1° | 55.0° |
| N2 | C3 | C4 | O1 | 178.6° | 180.0° |
| N2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | N2 | C16 | C15 | 3.7° | 0.3° |
| C3 | N2 | C2 | C17 | 125.1° | 120.0° |
| N2 | C3 | C4 | C14 | 2.8° | 0.3° |
| C3 | N2 | C2 | H5 | 8.1° | 0.0° |
| C3 | N2 | C16 | H14 | 176.3° | 180.0° |
| C3 | C4 | C5 | C14 | 178.1° | 179.8° |
| C3 | C4 | C5 | C6 | 179.3° | 179.7° |
| C3 | C4 | C14 | C8 | 178.0° | 179.7° |
| C3 | C4 | C14 | C15 | 0.9° | 0.3° |
| C4 | C3 | N2 | C16 | 4.2° | 0.0° |
| C3 | C4 | C5 | H6 | 0.7° | 0.2° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.1° |
| C5 | C4 | C14 | C8 | 0.0° | 0.1° |
| C5 | C4 | C14 | C15 | 178.9° | 180.0° |
| C5 | C4 | C3 | O1 | 0.5° | 0.1° |
| C4 | C5 | C6 | H7 | 178.4° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.1° | 0.1° |
| C6 | C5 | C4 | C14 | 2.6° | 0.1° |
| C5 | C6 | C7 | H8 | 177.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | C14 | 4.7° | 0.1° |
| C7 | C6 | C5 | H6 | 178.3° | 180.0° |
| C7 | C8 | C9 | C14 | 174.8° | 179.9° |
| C7 | C8 | C9 | C10 | 124.8° | 50.0° |
| C7 | C8 | C14 | C15 | 177.5° | 179.9° |
| C7 | C8 | C14 | C4 | 3.6° | 0.1° |
| C7 | C8 | C9 | C13 | 51.2° | 129.5° |
| C8 | C7 | C6 | H7 | 177.9° | 180.0° |
| C8 | C9 | C10 | C13 | 176.2° | 179.5° |
| C8 | C9 | C10 | C11 | 176.8° | 180.0° |
| C8 | C9 | C13 | N3 | 176.5° | 179.7° |
| C9 | C8 | C14 | C15 | 2.9° | 0.0° |
| C9 | C8 | C14 | C4 | 178.2° | 180.0° |
| C9 | C8 | C7 | H8 | 0.1° | 0.1° |
| C8 | C9 | C10 | H9 | 3.2° | 0.1° |
| C8 | C9 | C13 | H12 | 3.4° | 0.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C13 | N3 | 0.3° | 0.8° |
| C10 | C9 | C8 | C14 | 60.5° | 129.9° |
| C9 | C10 | C11 | H10 | 179.5° | 179.7° |
| C10 | C9 | C13 | H12 | 179.7° | 179.5° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | N3 | 0.1° | 0.2° |
| C11 | C10 | C9 | C13 | 0.6° | 0.5° |
| C10 | C11 | C12 | H11 | 179.9° | 179.7° |
| C11 | C12 | N3 | H11 | 180.0° | 179.9° |
| C11 | C12 | N3 | C13 | 0.2° | 0.1° |
| C12 | C11 | C10 | H9 | 179.4° | 179.9° |
| C12 | N3 | C13 | C9 | 0.1° | 0.6° |
| N3 | C12 | C11 | H10 | 179.9° | 179.9° |
| C12 | N3 | C13 | H12 | 179.9° | 179.7° |
| N3 | C13 | C9 | H12 | 180.0° | 179.6° |
| C13 | N3 | C12 | H11 | 179.8° | 180.0° |
| C8 | C14 | C15 | C4 | 178.9° | 179.9° |
| C8 | C14 | C15 | C16 | 178.7° | 180.0° |
| C14 | C8 | C9 | C13 | 123.5° | 50.6° |
| C14 | C8 | C7 | H8 | 175.3° | 180.0° |
| C8 | C14 | C15 | H13 | 1.3° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | N2 | 1.4° | 0.3° |
| C14 | C15 | C16 | H14 | 178.5° | 180.0° |
| C15 | C16 | N2 | H14 | 180.0° | 179.7° |
| C16 | C15 | C14 | C4 | 0.2° | 0.0° |
| O1 | C3 | N2 | C16 | 177.1° | 180.0° |
| O1 | C3 | C4 | C14 | 178.6° | 179.7° |
| C2 | C17 | C18 | H15 | 121.1° | 120.0° |
| C2 | C17 | C18 | H16 | 121.1° | 120.0° |
| C2 | C17 | C18 | C19 | 56.7° | 65.0° |
| C2 | C17 | C18 | C20 | 179.7° | 175.0° |
| C17 | C2 | N2 | C16 | 52.9° | 60.0° |
| C17 | C2 | C1 | H3 | 44.7° | 65.0° |
| C17 | C2 | C1 | H4 | 76.7° | 55.0° |
| C2 | C17 | H15 | H16 | 116.5° | 120.0° |
| C2 | C17 | C18 | H17 | 62.7° | 55.0° |
| C17 | C18 | C19 | C20 | 123.9° | 120.0° |
| C17 | C18 | C19 | H17 | 119.2° | 119.9° |
| C17 | C18 | C20 | H17 | 117.5° | 120.0° |
| C18 | C17 | C2 | H5 | 73.3° | 55.0° |
| C18 | C17 | H15 | H16 | 116.5° | 119.9° |
| C17 | C18 | C19 | H20 | 180.0° | 60.1° |
| C17 | C18 | C19 | H18 | 60.0° | 180.0° |
| C17 | C18 | C19 | H19 | 60.0° | 60.0° |
| C17 | C18 | C20 | H23 | 180.0° | 60.0° |
| C17 | C18 | C20 | H21 | 60.0° | 180.0° |
| C17 | C18 | C20 | H22 | 60.0° | 60.0° |
| C19 | C18 | C20 | H17 | 117.0° | 120.0° |
| C19 | C18 | C17 | H15 | 64.4° | 55.0° |
| C19 | C18 | C17 | H16 | 177.8° | 175.0° |
| C18 | C19 | H20 | H18 | 120.0° | 119.9° |
| C18 | C19 | H20 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C19 | C18 | C20 | H23 | 54.5° | 180.0° |
| C19 | C18 | C20 | H21 | 65.5° | 60.0° |
| C19 | C18 | C20 | H22 | 174.6° | 60.0° |
| C20 | C18 | C17 | H15 | 58.5° | 65.0° |
| C20 | C18 | C17 | H16 | 59.2° | 55.0° |
| C20 | C18 | C19 | H20 | 56.1° | 60.0° |
| C20 | C18 | C19 | H18 | 176.1° | 60.0° |
| C20 | C18 | C19 | H19 | 63.9° | 179.9° |
| C18 | C20 | H23 | H21 | 120.0° | 120.0° |
| C18 | C20 | H23 | H22 | 120.0° | 120.0° |
| C18 | C20 | H21 | H22 | 120.0° | 120.0° |
| C16 | N2 | C2 | H5 | 170.0° | 180.0° |
| N2 | C16 | C15 | H13 | 178.5° | 179.7° |
| C14 | C4 | C5 | H6 | 177.3° | 180.0° |
| C4 | C14 | C15 | H13 | 179.8° | 180.0° |
| C13 | C9 | C10 | H9 | 179.4° | 179.4° |
| H6 | C5 | C6 | H7 | 1.6° | 0.0° |
| H7 | C6 | C7 | H8 | 2.1° | 0.1° |
| H10 | C11 | C10 | H9 | 0.6° | 0.4° |
| H10 | C11 | C12 | H11 | 0.1° | 0.0° |
| H2 | N1 | C1 | H3 | 60.7° | 176.1° |
| H2 | N1 | C1 | H4 | 60.7° | 63.9° |
| H1 | N1 | C1 | H3 | 59.3° | 60.0° |
| H1 | N1 | C1 | H4 | 179.3° | 59.9° |
| H3 | C1 | C2 | H5 | 71.9° | 54.9° |
| H4 | C1 | C2 | H5 | 166.7° | 175.0° |
| H5 | C2 | C17 | H15 | 47.8° | 65.0° |
| H5 | C2 | C17 | H16 | 165.6° | 175.0° |
| H13 | C15 | C16 | H14 | 1.5° | 0.0° |
| H15 | C17 | C18 | H17 | 176.2° | 175.0° |
| H16 | C17 | C18 | H17 | 58.4° | 65.0° |
| H17 | C18 | C19 | H20 | 60.8° | 180.0° |
| H17 | C18 | C19 | H18 | 59.2° | 60.0° |
| H17 | C18 | C19 | H19 | 179.2° | 59.9° |
| H17 | C18 | C20 | H23 | 62.5° | 60.0° |
| H17 | C18 | C20 | H21 | 177.5° | 60.0° |
| H17 | C18 | C20 | H22 | 57.6° | 180.0° |
| H20 | C19 | H18 | H19 | 119.9° | 120.1° |
| H23 | C20 | H21 | H22 | 120.0° | 120.0° |
