2YX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | trip | 1.14Å | 1.14Å | |
| C11 | C10 | sing | 1.43Å | 1.44Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N3 | sing | 1.46Å | 1.45Å | |
| N3 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N5 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.40Å | |
| C16 | C17 | sing | 1.47Å | 1.46Å | |
| N1 | C | doub | 1.31Å | 1.33Å | |
| C17 | O | doub | 1.22Å | 1.23Å | |
| C17 | N6 | sing | 1.35Å | 1.37Å | |
| C | N6 | sing | 1.37Å | 1.37Å | |
| C | N | sing | 1.37Å | 1.33Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C11 | C10 | 178.5° | 180.0° |
| C11 | C10 | C9 | 120.3° | 120.2° |
| C11 | C10 | C12 | 120.4° | 120.2° |
| C9 | C10 | C12 | 119.3° | 119.7° |
| C10 | C9 | C8 | 120.1° | 119.8° |
| C10 | C9 | H15 | 120.0° | 120.1° |
| C10 | C12 | C13 | 120.0° | 119.9° |
| C10 | C12 | H14 | 120.0° | 120.0° |
| C9 | C8 | C7 | 121.1° | 120.2° |
| C8 | C9 | H15 | 119.9° | 120.1° |
| C9 | C8 | H16 | 119.5° | 119.9° |
| C12 | C13 | C7 | 121.1° | 120.1° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C13 | C12 | H14 | 120.0° | 120.1° |
| C8 | C7 | C13 | 118.4° | 120.3° |
| C8 | C7 | C6 | 120.6° | 119.8° |
| C7 | C8 | H16 | 119.4° | 119.9° |
| C13 | C7 | C6 | 120.9° | 119.9° |
| C7 | C13 | H13 | 119.4° | 119.9° |
| C7 | C6 | C5 | 114.7° | 109.4° |
| C7 | C6 | H11 | 108.2° | 109.5° |
| C7 | C6 | H12 | 108.2° | 109.5° |
| C6 | C5 | N3 | 111.0° | 109.5° |
| C6 | C5 | H9 | 109.1° | 109.4° |
| C6 | C5 | H10 | 109.1° | 109.5° |
| C5 | C6 | H11 | 108.2° | 109.5° |
| C5 | C6 | H12 | 108.1° | 109.5° |
| C5 | N3 | C4 | 124.5° | 120.0° |
| C5 | N3 | H8 | 105.6° | 120.0° |
| N3 | C5 | H9 | 109.1° | 109.5° |
| N3 | C5 | H10 | 109.1° | 109.5° |
| N3 | C4 | N2 | 126.7° | 125.0° |
| N3 | C4 | N5 | 119.5° | 125.0° |
| C4 | N3 | H8 | 105.6° | 120.0° |
| N2 | C4 | N5 | 113.7° | 110.0° |
| C4 | N2 | C3 | 104.3° | 109.8° |
| C4 | N5 | C14 | 106.7° | 107.2° |
| C4 | N5 | H6 | 126.6° | 126.4° |
| N2 | C3 | C14 | 109.6° | 107.0° |
| N2 | C3 | C2 | 130.7° | 132.9° |
| N5 | C14 | C3 | 105.6° | 106.0° |
| N5 | C14 | C15 | 133.2° | 133.4° |
| C14 | N5 | H6 | 126.7° | 126.4° |
| C14 | C3 | C2 | 119.5° | 120.1° |
| C3 | C14 | C15 | 121.0° | 120.6° |
| C3 | C2 | C1 | 119.8° | 119.7° |
| C3 | C2 | H5 | 120.1° | 120.2° |
| C14 | C15 | C16 | 119.9° | 119.5° |
| C14 | C15 | H4 | 120.0° | 120.3° |
| C2 | C1 | C16 | 119.6° | 119.8° |
| C2 | C1 | N1 | 118.3° | 121.3° |
| C1 | C2 | H5 | 120.1° | 120.1° |
| C15 | C16 | C1 | 120.1° | 120.3° |
| C15 | C16 | C17 | 120.9° | 121.5° |
| C16 | C15 | H4 | 120.1° | 120.2° |
| C16 | C1 | N1 | 121.9° | 118.9° |
| C1 | C16 | C17 | 118.8° | 118.1° |
| C1 | N1 | C | 117.8° | 121.6° |
| C16 | C17 | O | 123.6° | 121.2° |
| C16 | C17 | N6 | 114.9° | 117.6° |
| N1 | C | N6 | 122.6° | 123.1° |
| N1 | C | N | 120.1° | 118.5° |
| O | C17 | N6 | 121.5° | 121.2° |
| C17 | N6 | C | 123.9° | 120.6° |
| C17 | N6 | H1 | 118.0° | 119.7° |
| N6 | C | N | 117.3° | 118.4° |
| C | N6 | H1 | 118.1° | 119.7° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| H2 | N | H3 | 120.0° | 120.0° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C10 | C9 | 168.7° | 89.8° |
| N4 | C11 | C10 | C12 | 11.6° | 89.9° |
| C11 | C10 | C9 | C12 | 179.7° | 179.8° |
| C11 | C10 | C9 | C8 | 179.3° | 180.0° |
| C11 | C10 | C12 | C13 | 179.1° | 179.7° |
| C11 | C10 | C12 | H14 | 0.9° | 0.2° |
| C11 | C10 | C9 | H15 | 0.7° | 0.2° |
| C10 | C9 | C8 | H15 | 180.0° | 179.8° |
| C9 | C10 | C12 | C13 | 0.6° | 0.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.5° |
| C9 | C10 | C12 | H14 | 179.4° | 179.9° |
| C10 | C9 | C8 | H16 | 179.5° | 180.0° |
| C12 | C10 | C9 | C8 | 0.4° | 0.2° |
| C10 | C12 | C13 | H14 | 180.0° | 179.9° |
| C10 | C12 | C13 | C7 | 0.1° | 0.0° |
| C10 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C10 | C9 | H15 | 179.6° | 180.0° |
| C9 | C8 | C7 | H16 | 180.0° | 179.5° |
| C9 | C8 | C7 | C13 | 1.1° | 0.5° |
| C9 | C8 | C7 | C6 | 176.2° | 179.8° |
| C12 | C13 | C7 | C8 | 0.9° | 0.2° |
| C12 | C13 | C7 | H13 | 180.0° | 179.9° |
| C12 | C13 | C7 | C6 | 176.4° | 179.9° |
| C8 | C7 | C13 | C6 | 177.3° | 179.7° |
| C8 | C7 | C6 | C5 | 94.3° | 90.3° |
| C8 | C7 | C6 | H11 | 26.4° | 149.7° |
| C8 | C7 | C6 | H12 | 144.9° | 29.6° |
| C8 | C7 | C13 | H13 | 179.1° | 179.7° |
| C7 | C8 | C9 | H15 | 179.5° | 179.7° |
| C13 | C7 | C6 | C5 | 88.4° | 90.0° |
| C13 | C7 | C6 | H11 | 150.8° | 30.0° |
| C13 | C7 | C6 | H12 | 32.3° | 150.0° |
| C7 | C13 | C12 | H14 | 179.9° | 179.9° |
| C13 | C7 | C8 | H16 | 178.8° | 180.0° |
| C7 | C6 | C5 | H11 | 120.8° | 120.0° |
| C7 | C6 | C5 | H12 | 120.7° | 120.0° |
| C7 | C6 | C5 | N3 | 172.5° | 180.0° |
| C7 | C6 | C5 | H9 | 67.3° | 60.0° |
| C7 | C6 | C5 | H10 | 52.2° | 60.0° |
| C7 | C6 | H11 | H12 | 117.6° | 120.0° |
| C6 | C7 | C13 | H13 | 3.6° | 0.0° |
| C6 | C7 | C8 | H16 | 3.8° | 0.3° |
| C6 | C5 | N3 | H9 | 120.2° | 120.0° |
| C6 | C5 | N3 | H10 | 120.2° | 120.0° |
| C6 | C5 | N3 | C4 | 164.9° | 180.0° |
| C6 | C5 | N3 | H8 | 73.1° | 0.1° |
| C6 | C5 | H9 | H10 | 119.3° | 120.0° |
| C5 | C6 | H11 | H12 | 117.6° | 120.0° |
| C5 | N3 | C4 | H8 | 122.1° | 179.9° |
| C5 | N3 | C4 | N2 | 1.8° | 180.0° |
| C5 | N3 | C4 | N5 | 179.6° | 0.0° |
| N3 | C5 | H9 | H10 | 119.3° | 120.0° |
| N3 | C5 | C6 | H11 | 51.7° | 60.0° |
| N3 | C5 | C6 | H12 | 66.8° | 60.0° |
| N3 | C4 | N2 | N5 | 178.0° | 180.0° |
| N3 | C4 | N2 | C3 | 177.6° | 179.9° |
| N3 | C4 | N5 | C14 | 177.3° | 180.0° |
| N3 | C4 | N5 | H6 | 2.7° | 0.0° |
| C4 | N3 | C5 | H9 | 44.7° | 60.0° |
| C4 | N3 | C5 | H10 | 74.9° | 60.0° |
| N2 | C4 | N5 | C14 | 0.8° | 0.0° |
| C4 | N2 | C3 | C14 | 0.2° | 0.0° |
| C4 | N2 | C3 | C2 | 176.3° | 180.0° |
| N2 | C4 | N5 | H6 | 179.2° | 180.0° |
| N2 | C4 | N3 | H8 | 123.8° | 0.1° |
| N5 | C4 | N2 | C3 | 0.3° | 0.0° |
| C4 | N5 | C14 | H6 | 180.0° | 180.0° |
| C4 | N5 | C14 | C3 | 0.9° | 0.0° |
| C4 | N5 | C14 | C15 | 174.1° | 180.0° |
| N5 | C4 | N3 | H8 | 58.3° | 179.9° |
| N2 | C3 | C14 | N5 | 0.7° | 0.0° |
| N2 | C3 | C14 | C2 | 176.5° | 180.0° |
| N2 | C3 | C14 | C15 | 175.0° | 180.0° |
| N2 | C3 | C2 | C1 | 173.6° | 180.0° |
| N2 | C3 | C2 | H5 | 6.4° | 0.0° |
| N5 | C14 | C3 | C15 | 175.7° | 180.0° |
| N5 | C14 | C3 | C2 | 177.2° | 180.0° |
| N5 | C14 | C15 | C16 | 173.8° | 180.0° |
| N5 | C14 | C15 | H4 | 6.1° | 0.1° |
| C14 | C3 | C2 | C1 | 2.1° | 0.0° |
| C3 | C14 | C15 | C16 | 0.5° | 0.0° |
| C3 | C14 | C15 | H4 | 179.6° | 180.0° |
| C14 | C3 | C2 | H5 | 177.9° | 180.0° |
| C3 | C14 | N5 | H6 | 179.1° | 180.0° |
| C2 | C3 | C14 | C15 | 1.5° | 0.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | C16 | 0.7° | 0.0° |
| C3 | C2 | C1 | N1 | 175.0° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C1 | 1.9° | 0.0° |
| C14 | C15 | C16 | C17 | 174.0° | 180.0° |
| C15 | C14 | N5 | H6 | 5.9° | 0.1° |
| C2 | C1 | C16 | C15 | 1.3° | 0.0° |
| C2 | C1 | C16 | N1 | 175.5° | 180.0° |
| C2 | C1 | C16 | C17 | 174.7° | 180.0° |
| C2 | C1 | N1 | C | 173.4° | 179.7° |
| C15 | C16 | C1 | C17 | 176.0° | 180.0° |
| C15 | C16 | C1 | N1 | 176.8° | 180.0° |
| C15 | C16 | C17 | O | 3.0° | 0.0° |
| C15 | C16 | C17 | N6 | 175.1° | 179.8° |
| C16 | C1 | N1 | C | 2.1° | 0.3° |
| C1 | C16 | C17 | O | 179.0° | 180.0° |
| C1 | C16 | C17 | N6 | 0.8° | 0.2° |
| C1 | C16 | C15 | H4 | 178.1° | 180.0° |
| C16 | C1 | C2 | H5 | 179.3° | 180.0° |
| N1 | C1 | C16 | C17 | 0.9° | 0.0° |
| C1 | N1 | C | N6 | 1.7° | 0.3° |
| C1 | N1 | C | N | 177.4° | 179.7° |
| N1 | C1 | C2 | H5 | 5.0° | 0.0° |
| C16 | C17 | O | N6 | 178.0° | 179.7° |
| C16 | C17 | N6 | C | 1.3° | 0.2° |
| C16 | C17 | N6 | H1 | 178.7° | 179.7° |
| C17 | C16 | C15 | H4 | 6.0° | 0.0° |
| N1 | C | N6 | C17 | 0.1° | 0.0° |
| N1 | C | N6 | N | 179.1° | 180.0° |
| N1 | C | N6 | H1 | 180.0° | 180.0° |
| N1 | C | N | H2 | 0.0° | 180.0° |
| N1 | C | N | H3 | 180.0° | 0.0° |
| O | C17 | N6 | C | 179.5° | 179.9° |
| O | C17 | N6 | H1 | 0.5° | 0.0° |
| C17 | N6 | C | H1 | 180.0° | 180.0° |
| C17 | N6 | C | N | 179.2° | 180.0° |
| N6 | C | N | H2 | 179.1° | 0.0° |
| N6 | C | N | H3 | 0.9° | 180.0° |
| N | C | N6 | H1 | 0.9° | 0.0° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| H8 | N3 | C5 | H9 | 166.7° | 119.9° |
| H8 | N3 | C5 | H10 | 47.2° | 120.1° |
| H9 | C5 | C6 | H11 | 171.9° | 180.0° |
| H9 | C5 | C6 | H12 | 53.4° | 60.0° |
| H10 | C5 | C6 | H11 | 68.5° | 60.0° |
| H10 | C5 | C6 | H12 | 173.0° | 180.0° |
| H13 | C13 | C12 | H14 | 0.1° | 0.2° |
| H15 | C9 | C8 | H16 | 0.5° | 0.2° |
