X1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C10 | doub | 1.21Å | 1.18Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | N5 | sing | 1.35Å | 1.46Å | |
| OBJ | CAG | doub | 1.21Å | 1.19Å | |
| N5 | C5 | sing | 1.47Å | 1.50Å | |
| CAG | O9 | sing | 1.34Å | 1.42Å | |
| CAG | CAF | sing | 1.51Å | 1.54Å | |
| O9 | C9 | sing | 1.45Å | 1.41Å | |
| O7 | C7 | sing | 1.45Å | 1.44Å | |
| O7 | CAI | sing | 1.34Å | 1.41Å | |
| O4 | C4 | sing | 1.43Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| CAH | CAI | sing | 1.51Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C4 | C3 | sing | 1.53Å | 1.46Å | |
| C6 | O6 | sing | 1.43Å | 1.53Å | |
| CAI | OBK | doub | 1.21Å | 1.18Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | O8 | sing | 1.43Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.46Å | |
| O6 | C2 | sing | 1.43Å | 1.49Å | |
| C2 | O3 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O1A | doub | 1.21Å | 1.26Å | |
| C1 | O1B | sing | 1.34Å | 1.26Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| CAF | H14 | sing | 1.09Å | 1.10Å | |
| CAF | H15 | sing | 1.09Å | 1.10Å | |
| CAH | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.09Å | 1.10Å | |
| CAH | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O1B | H20 | sing | 0.97Å | 0.95Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| O4 | H22 | sing | 0.97Å | 0.95Å | |
| O8 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C10 | C11 | 120.0° | 120.0° |
| O10 | C10 | N5 | 119.8° | 120.0° |
| C11 | C10 | N5 | 120.2° | 120.0° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.5° | 109.4° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | N5 | C5 | 120.8° | 120.0° |
| C10 | N5 | H19 | 119.6° | 120.0° |
| OBJ | CAG | O9 | 119.9° | 120.0° |
| OBJ | CAG | CAF | 120.2° | 120.0° |
| N5 | C5 | C4 | 107.2° | 109.5° |
| N5 | C5 | C6 | 107.9° | 109.5° |
| N5 | C5 | H2 | 110.8° | 109.5° |
| C5 | N5 | H19 | 119.6° | 120.0° |
| O9 | CAG | CAF | 119.9° | 120.0° |
| CAG | O9 | C9 | 113.7° | 117.0° |
| CAG | CAF | H13 | 109.5° | 109.4° |
| CAG | CAF | H14 | 109.5° | 109.4° |
| CAG | CAF | H15 | 109.5° | 109.5° |
| O9 | C9 | C8 | 108.3° | 109.5° |
| O9 | C9 | H9 | 109.7° | 109.5° |
| O9 | C9 | H10 | 109.8° | 109.5° |
| C7 | O7 | CAI | 119.5° | 117.0° |
| O7 | C7 | C6 | 114.3° | 109.5° |
| O7 | C7 | C8 | 114.6° | 109.5° |
| O7 | C7 | H7 | 105.6° | 109.4° |
| O7 | CAI | CAH | 119.4° | 120.0° |
| O7 | CAI | OBK | 121.6° | 120.0° |
| O4 | C4 | C5 | 109.5° | 109.6° |
| O4 | C4 | C3 | 109.4° | 109.5° |
| O4 | C4 | H1 | 107.7° | 109.6° |
| C4 | O4 | H22 | 109.5° | 114.0° |
| C4 | C5 | C6 | 109.2° | 109.2° |
| C5 | C4 | C3 | 114.3° | 109.0° |
| C5 | C4 | H1 | 107.7° | 109.5° |
| C4 | C5 | H2 | 111.2° | 109.5° |
| C5 | C6 | C7 | 113.4° | 109.5° |
| C5 | C6 | O6 | 109.5° | 109.4° |
| C6 | C5 | H2 | 110.5° | 109.5° |
| C5 | C6 | H3 | 107.0° | 109.5° |
| CAH | CAI | OBK | 119.0° | 120.0° |
| CAI | CAH | H16 | 109.5° | 109.5° |
| CAI | CAH | H17 | 109.4° | 109.5° |
| CAI | CAH | H18 | 109.5° | 109.4° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C7 | C6 | O6 | 111.7° | 109.5° |
| C7 | C6 | H3 | 108.0° | 109.5° |
| C6 | C7 | H7 | 105.6° | 109.5° |
| C7 | C8 | C9 | 110.4° | 109.5° |
| C7 | C8 | O8 | 108.9° | 109.5° |
| C8 | C7 | H7 | 104.4° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C4 | C3 | C2 | 117.2° | 109.2° |
| C3 | C4 | H1 | 108.0° | 109.5° |
| C4 | C3 | H11 | 107.5° | 109.5° |
| C4 | C3 | H12 | 107.5° | 109.5° |
| C6 | O6 | C2 | 116.7° | 114.1° |
| O6 | C6 | H3 | 106.9° | 109.5° |
| C9 | C8 | O8 | 109.1° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | H9 | 109.8° | 109.4° |
| C8 | C9 | H10 | 109.8° | 109.4° |
| O8 | C8 | H8 | 111.0° | 109.4° |
| C8 | O8 | H23 | 109.5° | 114.0° |
| C3 | C2 | O6 | 116.4° | 109.4° |
| C3 | C2 | O3 | 108.5° | 109.5° |
| C3 | C2 | C1 | 107.3° | 109.5° |
| C2 | C3 | H11 | 107.5° | 109.5° |
| C2 | C3 | H12 | 107.5° | 109.5° |
| O6 | C2 | O3 | 108.1° | 109.5° |
| O6 | C2 | C1 | 107.4° | 109.5° |
| O3 | C2 | C1 | 108.9° | 109.5° |
| C2 | O3 | H21 | 109.5° | 114.0° |
| C2 | C1 | O1A | 119.8° | 120.0° |
| C2 | C1 | O1B | 120.2° | 120.0° |
| O1A | C1 | O1B | 119.9° | 120.0° |
| C1 | O1B | H20 | 109.5° | 117.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H13 | CAF | H14 | 109.5° | 109.5° |
| H13 | CAF | H15 | 109.5° | 109.5° |
| H14 | CAF | H15 | 109.5° | 109.5° |
| H16 | CAH | H17 | 109.5° | 109.5° |
| H16 | CAH | H18 | 109.5° | 109.5° |
| H17 | CAH | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C10 | C11 | N5 | 180.0° | 179.9° |
| O10 | C10 | N5 | C5 | 180.0° | 0.0° |
| O10 | C10 | C11 | H4 | 0.0° | 90.0° |
| O10 | C10 | C11 | H5 | 120.0° | 30.0° |
| O10 | C10 | C11 | H6 | 120.0° | 149.9° |
| O10 | C10 | N5 | H19 | 0.0° | 180.0° |
| C11 | C10 | N5 | C5 | 0.0° | 180.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C10 | N5 | H19 | 180.0° | 0.0° |
| C10 | N5 | C5 | H19 | 180.0° | 180.0° |
| C10 | N5 | C5 | C4 | 116.6° | 85.0° |
| C10 | N5 | C5 | C6 | 125.9° | 155.3° |
| C10 | N5 | C5 | H2 | 4.9° | 35.1° |
| N5 | C10 | C11 | H4 | 180.0° | 90.1° |
| N5 | C10 | C11 | H5 | 60.0° | 150.0° |
| N5 | C10 | C11 | H6 | 60.0° | 30.0° |
| OBJ | CAG | O9 | CAF | 180.0° | 180.0° |
| OBJ | CAG | O9 | C9 | 171.7° | 0.0° |
| OBJ | CAG | CAF | H13 | 0.0° | 180.0° |
| OBJ | CAG | CAF | H14 | 120.0° | 60.0° |
| OBJ | CAG | CAF | H15 | 120.0° | 60.0° |
| N5 | C5 | C4 | O4 | 64.3° | 63.2° |
| N5 | C5 | C4 | C6 | 116.6° | 119.9° |
| N5 | C5 | C4 | H2 | 121.3° | 120.1° |
| N5 | C5 | C6 | H2 | 121.3° | 120.1° |
| N5 | C5 | C6 | C7 | 58.7° | 62.5° |
| N5 | C5 | C4 | C3 | 172.6° | 176.9° |
| N5 | C5 | C6 | O6 | 175.8° | 177.5° |
| N5 | C5 | C4 | H1 | 52.6° | 57.1° |
| N5 | C5 | C6 | H3 | 60.3° | 57.5° |
| CAG | O9 | C9 | C8 | 175.6° | 180.0° |
| CAG | O9 | C9 | H9 | 55.8° | 60.0° |
| CAG | O9 | C9 | H10 | 64.5° | 60.0° |
| O9 | CAG | CAF | H13 | 180.0° | 0.0° |
| O9 | CAG | CAF | H14 | 60.0° | 120.0° |
| O9 | CAG | CAF | H15 | 59.9° | 120.0° |
| CAF | CAG | O9 | C9 | 8.3° | 180.0° |
| CAG | CAF | H13 | H14 | 120.0° | 119.9° |
| CAG | CAF | H13 | H15 | 120.0° | 120.0° |
| CAG | CAF | H14 | H15 | 120.0° | 120.0° |
| O9 | C9 | C8 | C7 | 67.0° | 175.0° |
| O9 | C9 | C8 | H9 | 119.8° | 120.0° |
| O9 | C9 | C8 | H10 | 119.8° | 120.0° |
| O9 | C9 | C8 | O8 | 52.7° | 65.0° |
| O9 | C9 | C8 | H8 | 174.0° | 54.9° |
| O9 | C9 | H9 | H10 | 120.6° | 120.0° |
| O7 | C7 | C6 | C5 | 22.4° | 55.0° |
| C7 | O7 | CAI | CAH | 175.5° | 180.0° |
| O7 | C7 | C6 | C8 | 131.7° | 120.0° |
| O7 | C7 | C6 | H7 | 115.6° | 120.0° |
| O7 | C7 | C8 | H7 | 115.0° | 120.0° |
| O7 | C7 | C6 | O6 | 102.0° | 64.9° |
| C7 | O7 | CAI | OBK | 4.4° | 0.0° |
| O7 | C7 | C8 | C9 | 41.5° | 60.0° |
| O7 | C7 | C8 | O8 | 161.3° | 180.0° |
| O7 | C7 | C6 | H3 | 140.7° | 175.0° |
| O7 | C7 | C8 | H8 | 77.8° | 60.0° |
| O7 | CAI | CAH | OBK | 180.0° | 180.0° |
| CAI | O7 | C7 | C6 | 78.9° | 150.0° |
| CAI | O7 | C7 | C8 | 51.1° | 90.0° |
| CAI | O7 | C7 | H7 | 165.5° | 30.0° |
| O7 | CAI | CAH | H16 | 180.0° | 90.0° |
| O7 | CAI | CAH | H17 | 60.0° | 30.0° |
| O7 | CAI | CAH | H18 | 60.0° | 150.0° |
| O4 | C4 | C5 | C3 | 123.1° | 119.9° |
| O4 | C4 | C5 | H1 | 116.9° | 120.3° |
| O4 | C4 | C5 | C6 | 179.1° | 176.9° |
| O4 | C4 | C3 | H1 | 117.0° | 120.2° |
| O4 | C4 | C3 | C2 | 132.1° | 176.9° |
| O4 | C4 | C5 | H2 | 57.0° | 56.9° |
| O4 | C4 | C3 | H11 | 106.8° | 63.1° |
| O4 | C4 | C3 | H12 | 11.0° | 57.0° |
| C4 | C5 | C6 | H2 | 122.5° | 120.0° |
| C4 | C5 | C6 | C7 | 174.8° | 177.6° |
| C5 | C4 | C3 | H1 | 119.9° | 119.8° |
| C4 | C5 | C6 | O6 | 59.7° | 57.6° |
| C5 | C4 | C3 | C2 | 9.0° | 57.0° |
| C4 | C5 | C6 | H3 | 55.9° | 62.4° |
| C5 | C4 | C3 | H11 | 130.1° | 176.9° |
| C5 | C4 | C3 | H12 | 112.1° | 63.0° |
| C4 | C5 | N5 | H19 | 63.4° | 95.0° |
| C5 | C4 | O4 | H22 | 180.0° | 179.6° |
| C5 | C6 | C7 | O6 | 124.3° | 119.9° |
| C5 | C6 | C7 | H3 | 118.4° | 120.0° |
| C5 | C6 | C7 | C8 | 154.1° | 175.0° |
| C6 | C5 | C4 | C3 | 56.0° | 57.0° |
| C5 | C6 | O6 | H3 | 115.6° | 120.0° |
| C5 | C6 | O6 | C2 | 18.7° | 61.2° |
| C6 | C5 | C4 | H1 | 64.0° | 62.8° |
| C5 | C6 | C7 | H7 | 93.3° | 65.0° |
| C6 | C5 | N5 | H19 | 54.1° | 24.7° |
| CAI | CAH | H16 | H17 | 120.0° | 120.0° |
| CAI | CAH | H16 | H18 | 120.0° | 120.0° |
| CAI | CAH | H17 | H18 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7 | 113.4° | 120.0° |
| C7 | C6 | O6 | H3 | 118.0° | 120.1° |
| C6 | C7 | C8 | C9 | 173.1° | 180.0° |
| C6 | C7 | C8 | O8 | 67.2° | 60.0° |
| C7 | C6 | O6 | C2 | 145.2° | 178.8° |
| C7 | C6 | C5 | H2 | 62.6° | 57.6° |
| C6 | C7 | C8 | H8 | 53.8° | 60.0° |
| C8 | C7 | C6 | O6 | 29.8° | 55.1° |
| C7 | C8 | C9 | O8 | 119.6° | 120.0° |
| C7 | C8 | C9 | H8 | 119.0° | 120.0° |
| C7 | C8 | O8 | H8 | 119.4° | 120.0° |
| C8 | C7 | C6 | H3 | 87.5° | 65.0° |
| C7 | C8 | C9 | H9 | 52.8° | 55.0° |
| C7 | C8 | C9 | H10 | 173.2° | 65.0° |
| C7 | C8 | O8 | H23 | 180.0° | 60.0° |
| C4 | C3 | C2 | H11 | 121.1° | 119.9° |
| C4 | C3 | C2 | H12 | 121.1° | 119.9° |
| C4 | C3 | C2 | O6 | 33.5° | 57.6° |
| C4 | C3 | C2 | O3 | 88.7° | 177.6° |
| C4 | C3 | C2 | C1 | 153.8° | 62.4° |
| C3 | C4 | C5 | H2 | 66.1° | 63.0° |
| C4 | C3 | H11 | H12 | 116.5° | 120.1° |
| C3 | C4 | O4 | H22 | 54.0° | 60.0° |
| C6 | O6 | C2 | C3 | 27.2° | 61.2° |
| C6 | O6 | C2 | O3 | 95.1° | 178.8° |
| C6 | O6 | C2 | C1 | 147.5° | 58.8° |
| O6 | C6 | C5 | H2 | 62.9° | 62.3° |
| O6 | C6 | C7 | H7 | 142.4° | 175.1° |
| OBK | CAI | CAH | H16 | 0.0° | 90.0° |
| OBK | CAI | CAH | H17 | 120.0° | 150.0° |
| OBK | CAI | CAH | H18 | 120.0° | 29.9° |
| C9 | C8 | O8 | H8 | 120.0° | 120.0° |
| C9 | C8 | C7 | H7 | 73.6° | 60.0° |
| C8 | C9 | H9 | H10 | 120.5° | 120.0° |
| C9 | C8 | O8 | H23 | 59.4° | 60.0° |
| O8 | C8 | C7 | H7 | 46.2° | 60.0° |
| O8 | C8 | C9 | H9 | 172.5° | 175.0° |
| O8 | C8 | C9 | H10 | 67.2° | 55.0° |
| C3 | C2 | O6 | O3 | 122.4° | 120.0° |
| C3 | C2 | O6 | C1 | 120.3° | 120.0° |
| C3 | C2 | O3 | C1 | 116.5° | 120.0° |
| C3 | C2 | C1 | O1A | 128.1° | 125.0° |
| C3 | C2 | C1 | O1B | 51.7° | 55.0° |
| C2 | C3 | C4 | H1 | 110.9° | 62.8° |
| C2 | C3 | H11 | H12 | 116.5° | 120.1° |
| C3 | C2 | O3 | H21 | 180.0° | 180.0° |
| O6 | C2 | O3 | C1 | 116.4° | 120.1° |
| O6 | C2 | C1 | O1A | 2.2° | 115.0° |
| O6 | C2 | C1 | O1B | 177.6° | 64.9° |
| C2 | O6 | C6 | H3 | 96.8° | 58.8° |
| O6 | C2 | C3 | H11 | 87.7° | 177.6° |
| O6 | C2 | C3 | H12 | 154.5° | 62.3° |
| O6 | C2 | O3 | H21 | 52.9° | 60.1° |
| O3 | C2 | C1 | O1A | 114.7° | 5.0° |
| O3 | C2 | C1 | O1B | 65.5° | 175.0° |
| O3 | C2 | C3 | H11 | 150.2° | 62.5° |
| O3 | C2 | C3 | H12 | 32.4° | 57.7° |
| C2 | C1 | O1A | O1B | 179.8° | 180.0° |
| C1 | C2 | C3 | H11 | 32.6° | 57.5° |
| C1 | C2 | C3 | H12 | 85.2° | 177.7° |
| C2 | C1 | O1B | H20 | 179.8° | 180.0° |
| C1 | C2 | O3 | H21 | 63.5° | 60.0° |
| O1A | C1 | O1B | H20 | 0.0° | 0.0° |
| H1 | C4 | C5 | H2 | 173.9° | 177.2° |
| H1 | C4 | C3 | H11 | 10.2° | 57.1° |
| H1 | C4 | C3 | H12 | 128.0° | 177.2° |
| H1 | C4 | O4 | H22 | 63.1° | 60.2° |
| H2 | C5 | C6 | H3 | 178.4° | 177.7° |
| H2 | C5 | N5 | H19 | 175.1° | 144.9° |
| H3 | C6 | C7 | H7 | 25.1° | 55.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.1° |
| H7 | C7 | C8 | H8 | 167.2° | 180.0° |
| H8 | C8 | C9 | H9 | 66.2° | 65.0° |
| H8 | C8 | C9 | H10 | 54.2° | 175.0° |
| H8 | C8 | O8 | H23 | 60.6° | 180.0° |
| H13 | CAF | H14 | H15 | 120.0° | 120.1° |
| H16 | CAH | H17 | H18 | 120.0° | 120.0° |
