XPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.44Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | C | sing | 1.37Å | 1.40Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.50Å | |
| C3 | N | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.46Å | 1.51Å | |
| C | N | sing | 1.33Å | 1.34Å | Aromatic |
| C | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | sing | 1.53Å | 1.59Å | |
| C11 | C12 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| N3 | C9 | sing | 1.47Å | 1.49Å | |
| C12 | O | doub | 1.22Å | 1.23Å | |
| C12 | N5 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| N5 | C13 | sing | 1.41Å | 1.42Å | |
| F2 | C15 | sing | 1.40Å | 1.31Å | |
| C13 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| F1 | C15 | sing | 1.40Å | 1.32Å | |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | F | sing | 1.40Å | 1.32Å | |
| C17 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C14 | N6 | doub | 1.31Å | 1.33Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| N7 | C16 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 117.3° | 119.3° |
| C1 | C2 | C3 | 116.8° | 119.3° |
| C2 | C1 | H1 | 121.3° | 120.4° |
| C1 | C2 | H2 | 121.5° | 120.4° |
| C1 | N1 | N4 | 125.0° | 132.0° |
| C1 | N1 | C | 122.3° | 119.9° |
| N1 | C1 | H1 | 121.4° | 120.4° |
| C2 | C3 | N2 | 115.0° | 120.1° |
| C2 | C3 | N | 126.4° | 119.9° |
| C3 | C2 | H2 | 121.6° | 120.3° |
| N4 | N1 | C | 112.7° | 108.1° |
| N1 | N4 | C10 | 105.6° | 109.6° |
| N1 | C | N | 122.4° | 120.9° |
| N1 | C | C11 | 105.0° | 106.7° |
| N4 | C10 | C11 | 112.4° | 108.7° |
| N4 | C10 | H8 | 123.8° | 125.6° |
| N2 | C3 | N | 118.6° | 120.0° |
| C3 | N2 | C4 | 122.7° | 120.0° |
| C3 | N2 | H14 | 106.1° | 120.0° |
| C3 | N | C | 114.7° | 120.8° |
| N2 | C4 | C5 | 106.4° | 109.5° |
| N2 | C4 | C9 | 113.9° | 109.5° |
| C4 | N2 | H14 | 106.1° | 120.0° |
| N2 | C4 | H15 | 109.1° | 109.5° |
| N | C | C11 | 132.6° | 132.4° |
| C | C11 | C10 | 104.3° | 106.9° |
| C | C11 | C12 | 132.0° | 126.5° |
| C10 | C11 | C12 | 123.6° | 126.6° |
| C11 | C10 | H8 | 123.8° | 125.7° |
| C4 | C5 | C6 | 111.4° | 109.5° |
| C5 | C4 | C9 | 110.3° | 109.5° |
| C5 | C4 | H15 | 109.0° | 109.5° |
| C4 | C5 | H21 | 109.0° | 109.4° |
| C4 | C5 | H22 | 109.0° | 109.5° |
| C5 | C6 | C7 | 110.7° | 109.5° |
| C5 | C6 | H19 | 109.2° | 109.5° |
| C5 | C6 | H20 | 109.1° | 109.5° |
| C6 | C5 | H21 | 109.0° | 109.5° |
| C6 | C5 | H22 | 109.0° | 109.5° |
| C4 | C9 | N3 | 111.6° | 109.4° |
| C4 | C9 | C8 | 110.9° | 109.5° |
| C4 | C9 | H7 | 107.4° | 109.4° |
| C9 | C4 | H15 | 108.1° | 109.5° |
| C11 | C12 | O | 119.9° | 120.0° |
| C11 | C12 | N5 | 116.6° | 120.0° |
| C6 | C7 | C8 | 111.4° | 109.5° |
| C6 | C7 | H3 | 109.0° | 109.4° |
| C6 | C7 | H4 | 109.0° | 109.4° |
| C7 | C6 | H19 | 109.1° | 109.5° |
| C7 | C6 | H20 | 109.2° | 109.4° |
| N3 | C9 | C8 | 110.0° | 109.5° |
| N3 | C9 | H7 | 108.6° | 109.5° |
| C9 | N3 | H16 | 109.5° | 110.9° |
| C9 | N3 | H17 | 109.5° | 111.0° |
| O | C12 | N5 | 123.4° | 120.0° |
| C12 | N5 | C13 | 124.8° | 120.0° |
| C12 | N5 | H13 | 117.6° | 120.0° |
| C9 | C8 | C7 | 111.7° | 109.5° |
| C9 | C8 | H5 | 108.9° | 109.5° |
| C9 | C8 | H6 | 108.9° | 109.5° |
| C8 | C9 | H7 | 108.2° | 109.5° |
| C8 | C7 | H3 | 108.9° | 109.5° |
| C8 | C7 | H4 | 109.0° | 109.5° |
| C7 | C8 | H5 | 108.9° | 109.5° |
| C7 | C8 | H6 | 108.9° | 109.5° |
| N5 | C13 | C17 | 127.8° | 126.1° |
| N5 | C13 | C14 | 127.0° | 126.1° |
| C13 | N5 | H13 | 117.6° | 120.0° |
| F2 | C15 | F1 | 106.4° | 109.4° |
| F2 | C15 | C14 | 112.0° | 109.5° |
| F2 | C15 | F | 106.9° | 109.4° |
| C17 | C13 | C14 | 105.0° | 107.9° |
| C13 | C17 | N7 | 105.8° | 107.5° |
| C13 | C17 | H12 | 127.1° | 126.2° |
| C13 | C14 | C15 | 126.5° | 125.9° |
| C13 | C14 | N6 | 110.8° | 108.4° |
| F1 | C15 | C14 | 112.2° | 109.5° |
| F1 | C15 | F | 106.2° | 109.5° |
| C14 | C15 | F | 112.6° | 109.5° |
| C15 | C14 | N6 | 122.7° | 125.8° |
| C17 | N7 | N6 | 113.0° | 107.9° |
| C17 | N7 | C16 | 127.5° | 126.0° |
| N7 | C17 | H12 | 127.1° | 126.2° |
| C14 | N6 | N7 | 105.5° | 108.3° |
| N6 | N7 | C16 | 119.5° | 126.1° |
| N7 | C16 | H9 | 109.5° | 109.5° |
| N7 | C16 | H10 | 109.5° | 109.5° |
| N7 | C16 | H11 | 109.5° | 109.4° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H9 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H16 | N3 | H17 | 109.5° | 111.1° |
| H19 | C6 | H20 | 109.5° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | N1 | N4 | 176.9° | 180.0° |
| C2 | C1 | N1 | C | 1.8° | 0.0° |
| C1 | C2 | C3 | N2 | 179.8° | 179.9° |
| C1 | C2 | C3 | N | 1.1° | 0.0° |
| N1 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N1 | N4 | C | 178.8° | 180.0° |
| C1 | N1 | N4 | C10 | 179.8° | 180.0° |
| C1 | N1 | C | N | 2.4° | 0.1° |
| C1 | N1 | C | C11 | 179.7° | 180.0° |
| N1 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | N2 | N | 178.8° | 179.9° |
| C2 | C3 | N2 | C4 | 168.2° | 180.0° |
| C2 | C3 | N | C | 0.6° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | N2 | H14 | 46.4° | 0.1° |
| N4 | N1 | C | N | 176.4° | 180.0° |
| N4 | N1 | C | C11 | 0.9° | 0.0° |
| N1 | N4 | C10 | C11 | 0.7° | 0.0° |
| N4 | N1 | C1 | H1 | 3.1° | 0.3° |
| N1 | N4 | C10 | H8 | 179.3° | 179.9° |
| C | N1 | N4 | C10 | 1.0° | 0.0° |
| N1 | C | N | C3 | 1.2° | 0.1° |
| N1 | C | N | C11 | 176.5° | 179.9° |
| N1 | C | C11 | C10 | 0.4° | 0.0° |
| N1 | C | C11 | C12 | 177.1° | 180.0° |
| C | N1 | C1 | H1 | 178.2° | 179.7° |
| N4 | C10 | C11 | C | 0.2° | 0.0° |
| N4 | C10 | C11 | H8 | 180.0° | 179.9° |
| N4 | C10 | C11 | C12 | 176.8° | 179.9° |
| C3 | N2 | C4 | H14 | 121.8° | 179.9° |
| N2 | C3 | N | C | 179.2° | 180.0° |
| C3 | N2 | C4 | C5 | 151.8° | 85.0° |
| C3 | N2 | C4 | C9 | 86.4° | 155.0° |
| N2 | C3 | C2 | H2 | 0.2° | 0.1° |
| C3 | N2 | C4 | H15 | 34.4° | 35.0° |
| N | C3 | N2 | C4 | 13.0° | 0.1° |
| C3 | N | C | C11 | 177.6° | 180.0° |
| N | C3 | C2 | H2 | 178.9° | 180.0° |
| N | C3 | N2 | H14 | 134.9° | 180.0° |
| N2 | C4 | C5 | C9 | 124.0° | 120.0° |
| N2 | C4 | C5 | H15 | 117.5° | 120.0° |
| N2 | C4 | C5 | C6 | 179.6° | 60.0° |
| N2 | C4 | C9 | H15 | 121.4° | 120.0° |
| N2 | C4 | C9 | N3 | 50.2° | 60.0° |
| N2 | C4 | C9 | C8 | 173.3° | 60.0° |
| N2 | C4 | C9 | H7 | 68.7° | 180.0° |
| N2 | C4 | C5 | H21 | 60.1° | 60.0° |
| N2 | C4 | C5 | H22 | 59.3° | 179.9° |
| N | C | C11 | C10 | 176.5° | 179.9° |
| N | C | C11 | C12 | 0.1° | 0.1° |
| C | C11 | C10 | C12 | 177.0° | 180.0° |
| C | C11 | C12 | O | 168.1° | 0.1° |
| C | C11 | C12 | N5 | 14.8° | 180.0° |
| C | C11 | C10 | H8 | 179.8° | 179.9° |
| C10 | C11 | C12 | O | 15.8° | 179.9° |
| C10 | C11 | C12 | N5 | 161.3° | 0.0° |
| C4 | C5 | C6 | H21 | 120.3° | 120.0° |
| C4 | C5 | C6 | H22 | 120.3° | 120.0° |
| C5 | C4 | C9 | H15 | 119.0° | 120.0° |
| C4 | C5 | C6 | C7 | 58.8° | 60.0° |
| C5 | C4 | C9 | N3 | 69.3° | 180.0° |
| C5 | C4 | C9 | C8 | 53.7° | 60.0° |
| C5 | C4 | C9 | H7 | 171.7° | 60.0° |
| C5 | C4 | N2 | H14 | 86.3° | 95.0° |
| C4 | C5 | C6 | H19 | 179.0° | 180.0° |
| C4 | C5 | C6 | H20 | 61.4° | 59.9° |
| C4 | C5 | H21 | H22 | 119.1° | 119.9° |
| C6 | C5 | C4 | C9 | 56.4° | 60.0° |
| C5 | C6 | C7 | H19 | 120.2° | 120.0° |
| C5 | C6 | C7 | H20 | 120.2° | 120.0° |
| C5 | C6 | C7 | C8 | 57.3° | 60.0° |
| C5 | C6 | C7 | H3 | 62.9° | 60.0° |
| C5 | C6 | C7 | H4 | 177.6° | 180.0° |
| C6 | C5 | C4 | H15 | 62.1° | 180.0° |
| C5 | C6 | H19 | H20 | 119.4° | 120.0° |
| C6 | C5 | H21 | H22 | 119.1° | 120.1° |
| C4 | C9 | N3 | C8 | 123.5° | 120.0° |
| C4 | C9 | N3 | H7 | 118.2° | 119.9° |
| C4 | C9 | C8 | H7 | 117.6° | 120.0° |
| C4 | C9 | C8 | C7 | 53.0° | 60.0° |
| C4 | C9 | C8 | H5 | 67.3° | 60.1° |
| C4 | C9 | C8 | H6 | 173.3° | 180.0° |
| C9 | C4 | N2 | H14 | 35.4° | 25.0° |
| C4 | C9 | N3 | H16 | 180.0° | 180.0° |
| C4 | C9 | N3 | H17 | 60.0° | 56.0° |
| C9 | C4 | C5 | H21 | 63.9° | 180.0° |
| C9 | C4 | C5 | H22 | 176.6° | 60.1° |
| C11 | C12 | O | N5 | 176.9° | 179.9° |
| C11 | C12 | N5 | C13 | 177.0° | 180.0° |
| C12 | C11 | C10 | H8 | 3.2° | 0.0° |
| C11 | C12 | N5 | H13 | 3.0° | 0.1° |
| C6 | C7 | C8 | C9 | 55.4° | 60.0° |
| C6 | C7 | C8 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | H4 | 120.3° | 120.0° |
| C6 | C7 | H3 | H4 | 119.2° | 119.9° |
| C6 | C7 | C8 | H5 | 64.9° | 60.0° |
| C6 | C7 | C8 | H6 | 175.8° | 180.0° |
| C7 | C6 | H19 | H20 | 119.4° | 120.0° |
| C7 | C6 | C5 | H21 | 61.5° | 179.9° |
| C7 | C6 | C5 | H22 | 179.1° | 60.0° |
| N3 | C9 | C8 | H7 | 118.5° | 120.0° |
| N3 | C9 | C8 | C7 | 70.9° | 180.0° |
| N3 | C9 | C8 | H5 | 168.8° | 59.9° |
| N3 | C9 | C8 | H6 | 49.4° | 60.0° |
| N3 | C9 | C4 | H15 | 171.7° | 60.0° |
| C9 | N3 | H16 | H17 | 120.0° | 123.9° |
| O | C12 | N5 | C13 | 0.1° | 0.1° |
| O | C12 | N5 | H13 | 180.0° | 180.0° |
| C12 | N5 | C13 | H13 | 180.0° | 180.0° |
| C12 | N5 | C13 | C17 | 7.1° | 0.1° |
| C12 | N5 | C13 | C14 | 179.1° | 179.9° |
| C9 | C8 | C7 | H5 | 120.3° | 120.0° |
| C9 | C8 | C7 | H6 | 120.3° | 120.0° |
| C9 | C8 | C7 | H3 | 64.9° | 60.0° |
| C9 | C8 | C7 | H4 | 175.8° | 180.0° |
| C9 | C8 | H5 | H6 | 119.0° | 120.0° |
| C8 | C9 | C4 | H15 | 65.3° | 180.0° |
| C8 | C9 | N3 | H16 | 56.4° | 60.0° |
| C8 | C9 | N3 | H17 | 176.5° | 176.0° |
| C8 | C7 | H3 | H4 | 119.1° | 120.1° |
| C7 | C8 | H5 | H6 | 119.0° | 120.0° |
| C7 | C8 | C9 | H7 | 170.6° | 60.0° |
| C8 | C7 | C6 | H19 | 177.6° | 180.0° |
| C8 | C7 | C6 | H20 | 62.8° | 60.0° |
| N5 | C13 | C17 | C14 | 174.9° | 180.0° |
| N5 | C13 | C14 | C15 | 3.7° | 0.1° |
| N5 | C13 | C17 | N7 | 174.6° | 180.0° |
| N5 | C13 | C14 | N6 | 175.0° | 180.0° |
| N5 | C13 | C17 | H12 | 5.5° | 0.1° |
| F2 | C15 | C14 | C13 | 76.1° | 30.0° |
| F2 | C15 | F1 | C14 | 122.8° | 120.0° |
| F2 | C15 | F1 | F | 113.7° | 119.9° |
| F2 | C15 | C14 | F | 120.5° | 120.0° |
| F2 | C15 | C14 | N6 | 105.3° | 150.1° |
| C17 | C13 | C14 | C15 | 178.6° | 179.9° |
| C13 | C17 | N7 | H12 | 180.0° | 179.9° |
| C17 | C13 | C14 | N6 | 0.1° | 0.0° |
| C13 | C17 | N7 | N6 | 0.5° | 0.1° |
| C13 | C17 | N7 | C16 | 176.3° | 180.0° |
| C17 | C13 | N5 | H13 | 172.9° | 180.0° |
| C13 | C14 | C15 | F1 | 43.5° | 150.0° |
| C13 | C14 | C15 | N6 | 178.5° | 179.9° |
| C13 | C14 | C15 | F | 163.3° | 90.0° |
| C14 | C13 | C17 | N7 | 0.3° | 0.0° |
| C13 | C14 | N6 | N7 | 0.4° | 0.1° |
| C14 | C13 | C17 | H12 | 179.7° | 179.9° |
| C14 | C13 | N5 | H13 | 0.8° | 0.0° |
| F1 | C15 | C14 | F | 119.8° | 120.0° |
| F1 | C15 | C14 | N6 | 135.0° | 30.1° |
| C15 | C14 | N6 | N7 | 178.4° | 179.9° |
| F | C15 | C14 | N6 | 15.2° | 89.9° |
| C17 | N7 | N6 | C14 | 0.6° | 0.1° |
| C17 | N7 | N6 | C16 | 177.1° | 179.9° |
| C17 | N7 | C16 | H9 | 176.6° | 90.0° |
| C17 | N7 | C16 | H10 | 63.3° | 30.0° |
| C17 | N7 | C16 | H11 | 56.6° | 150.0° |
| C14 | N6 | N7 | C16 | 176.5° | 180.0° |
| N6 | N7 | C16 | H9 | 0.0° | 89.9° |
| N6 | N7 | C16 | H10 | 120.0° | 150.1° |
| N6 | N7 | C16 | H11 | 120.0° | 30.1° |
| N6 | N7 | C17 | H12 | 179.4° | 179.9° |
| N7 | C16 | H9 | H10 | 120.0° | 120.0° |
| N7 | C16 | H9 | H11 | 120.0° | 120.0° |
| N7 | C16 | H10 | H11 | 120.0° | 120.0° |
| C16 | N7 | C17 | H12 | 3.7° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H3 | C7 | C8 | H5 | 174.8° | 180.0° |
| H3 | C7 | C8 | H6 | 55.5° | 60.0° |
| H3 | C7 | C6 | H19 | 57.3° | 60.0° |
| H3 | C7 | C6 | H20 | 176.9° | 180.0° |
| H4 | C7 | C8 | H5 | 55.4° | 59.9° |
| H4 | C7 | C8 | H6 | 63.9° | 60.0° |
| H4 | C7 | C6 | H19 | 62.2° | 60.0° |
| H4 | C7 | C6 | H20 | 57.4° | 60.0° |
| H5 | C8 | C9 | H7 | 50.3° | 179.9° |
| H6 | C8 | C9 | H7 | 69.1° | 60.0° |
| H7 | C9 | C4 | H15 | 52.7° | 60.0° |
| H7 | C9 | N3 | H16 | 61.8° | 60.0° |
| H7 | C9 | N3 | H17 | 58.2° | 63.9° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H14 | N2 | C4 | H15 | 156.3° | 145.0° |
| H15 | C4 | C5 | H21 | 177.6° | 60.0° |
| H15 | C4 | C5 | H22 | 58.2° | 59.9° |
| H19 | C6 | C5 | H21 | 58.7° | 60.0° |
| H19 | C6 | C5 | H22 | 60.7° | 60.0° |
| H20 | C6 | C5 | H21 | 178.3° | 60.0° |
| H20 | C6 | C5 | H22 | 58.9° | 180.0° |
