FDX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O62 | C61 | sing | 1.43Å | 1.44Å | |
| C61 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C1 | sing | 1.55Å | 1.55Å | |
| C5 | N4 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.55Å | 1.54Å | |
| N4 | C3 | doub | 1.27Å | 1.26Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C31 | sing | 1.48Å | 1.46Å | |
| O32 | C31 | doub | 1.21Å | 1.25Å | |
| C2 | S21 | sing | 1.81Å | 1.79Å | |
| C31 | O31 | sing | 1.35Å | 1.26Å | |
| S21 | C1A | sing | 1.81Å | 1.79Å | |
| C1A | C4A | sing | 1.55Å | 1.53Å | |
| C1A | C2A | sing | 1.54Å | 1.53Å | |
| C4A | C5A | sing | 1.55Å | 1.54Å | |
| C2A | N3A | sing | 1.47Å | 1.49Å | |
| C5A | N3A | sing | 1.48Å | 1.49Å | |
| C5A | C6A | sing | 1.51Å | 1.51Å | |
| C6A | O6A | doub | 1.21Å | 1.23Å | |
| C6A | N7A | sing | 1.35Å | 1.35Å | |
| N7A | C9A | sing | 1.46Å | 1.47Å | |
| N7A | C8A | sing | 1.47Å | 1.46Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1A | H4 | sing | 1.09Å | 1.10Å | |
| C2A | H5 | sing | 1.09Å | 1.10Å | |
| C2A | H6 | sing | 1.09Å | 1.10Å | |
| C4A | H7 | sing | 1.09Å | 1.10Å | |
| C4A | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5A | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C61 | H12 | sing | 1.09Å | 1.10Å | |
| C61 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8A | H16 | sing | 1.09Å | 1.10Å | |
| C8A | H17 | sing | 1.09Å | 1.10Å | |
| C8A | H18 | sing | 1.09Å | 1.10Å | |
| C9A | H19 | sing | 1.09Å | 1.10Å | |
| C9A | H20 | sing | 1.09Å | 1.10Å | |
| C9A | H21 | sing | 1.09Å | 1.10Å | |
| N3A | H22 | sing | 1.01Å | 1.00Å | |
| O31 | H24 | sing | 0.97Å | 0.95Å | |
| O62 | H25 | sing | 0.97Å | 0.95Å | |
| O7 | H26 | sing | 0.97Å | 0.95Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O62 | C61 | C6 | 112.0° | 109.5° |
| O62 | C61 | H12 | 108.9° | 109.5° |
| O62 | C61 | H13 | 108.8° | 109.5° |
| C61 | O62 | H25 | 109.5° | 114.0° |
| C61 | C6 | C7 | 108.9° | 109.4° |
| C61 | C6 | C5 | 111.1° | 109.5° |
| C61 | C6 | H11 | 107.2° | 109.5° |
| C6 | C61 | H12 | 108.8° | 109.4° |
| C6 | C61 | H13 | 108.8° | 109.5° |
| O7 | C7 | C6 | 106.3° | 109.5° |
| O7 | C7 | H14 | 95.5° | 109.5° |
| C7 | O7 | H26 | 109.5° | 114.0° |
| O7 | C7 | O1 | 107.8° | 109.5° |
| C7 | C6 | C5 | 115.1° | 109.4° |
| C7 | C6 | H11 | 107.1° | 109.5° |
| C6 | C7 | H14 | 95.1° | 109.5° |
| C6 | C7 | O1 | 143.0° | 109.5° |
| C6 | C5 | C1 | 114.9° | 110.3° |
| C6 | C5 | N4 | 106.7° | 110.4° |
| C6 | C5 | H9 | 110.8° | 110.4° |
| C5 | C6 | H11 | 107.1° | 109.5° |
| C1 | C5 | N4 | 101.2° | 105.0° |
| C5 | C1 | C2 | 107.9° | 100.8° |
| C5 | C1 | H2 | 109.9° | 111.1° |
| C5 | C1 | H3 | 109.9° | 111.2° |
| C1 | C5 | H9 | 110.8° | 110.3° |
| C5 | N4 | C3 | 115.2° | 112.5° |
| N4 | C5 | H9 | 112.1° | 110.4° |
| C1 | C2 | C3 | 100.4° | 103.9° |
| C1 | C2 | S21 | 114.1° | 110.6° |
| C1 | C2 | H1 | 111.1° | 110.6° |
| C2 | C1 | H2 | 109.9° | 111.2° |
| C2 | C1 | H3 | 109.9° | 111.1° |
| N4 | C3 | C2 | 113.4° | 111.2° |
| N4 | C3 | C31 | 119.8° | 124.4° |
| C2 | C3 | C31 | 126.7° | 124.4° |
| C3 | C2 | S21 | 111.5° | 110.6° |
| C3 | C2 | H1 | 111.6° | 110.5° |
| C3 | C31 | O32 | 117.5° | 120.0° |
| C3 | C31 | O31 | 119.9° | 120.0° |
| O32 | C31 | O31 | 122.6° | 120.0° |
| C2 | S21 | C1A | 113.6° | 103.0° |
| S21 | C2 | H1 | 108.0° | 110.5° |
| C31 | O31 | H24 | 109.5° | 117.0° |
| S21 | C1A | C4A | 115.4° | 110.7° |
| S21 | C1A | C2A | 112.5° | 110.7° |
| S21 | C1A | H4 | 106.8° | 110.7° |
| C4A | C1A | C2A | 102.6° | 103.0° |
| C1A | C4A | C5A | 106.7° | 101.6° |
| C4A | C1A | H4 | 109.7° | 110.7° |
| C1A | C4A | H7 | 110.1° | 111.0° |
| C1A | C4A | H8 | 110.2° | 111.0° |
| C1A | C2A | N3A | 107.0° | 107.2° |
| C2A | C1A | H4 | 109.7° | 110.7° |
| C1A | C2A | H5 | 110.1° | 109.9° |
| C1A | C2A | H6 | 110.1° | 109.9° |
| C4A | C5A | N3A | 106.6° | 104.8° |
| C4A | C5A | C6A | 110.7° | 110.3° |
| C5A | C4A | H7 | 110.1° | 111.0° |
| C5A | C4A | H8 | 110.1° | 111.0° |
| C4A | C5A | H10 | 108.8° | 110.4° |
| C2A | N3A | C5A | 108.2° | 108.6° |
| N3A | C2A | H5 | 110.1° | 109.9° |
| N3A | C2A | H6 | 110.1° | 109.9° |
| C2A | N3A | H22 | 109.8° | 111.0° |
| N3A | C5A | C6A | 112.3° | 110.4° |
| N3A | C5A | H10 | 109.4° | 110.4° |
| C5A | N3A | H22 | 109.8° | 111.0° |
| C5A | C6A | O6A | 119.4° | 120.0° |
| C5A | C6A | N7A | 118.9° | 120.0° |
| C6A | C5A | H10 | 109.0° | 110.5° |
| O6A | C6A | N7A | 121.7° | 120.0° |
| C6A | N7A | C9A | 124.0° | 120.0° |
| C6A | N7A | C8A | 120.9° | 120.0° |
| C9A | N7A | C8A | 115.1° | 120.0° |
| N7A | C9A | H19 | 109.5° | 109.4° |
| N7A | C9A | H20 | 109.5° | 109.5° |
| N7A | C9A | H21 | 109.5° | 109.5° |
| N7A | C8A | H16 | 109.5° | 109.5° |
| N7A | C8A | H17 | 109.5° | 109.4° |
| N7A | C8A | H18 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 111.0° |
| H5 | C2A | H6 | 109.5° | 110.0° |
| H7 | C4A | H8 | 109.5° | 110.9° |
| H12 | C61 | H13 | 109.5° | 109.5° |
| H14 | C7 | O1 | 95.4° | 109.4° |
| H16 | C8A | H17 | 109.5° | 109.5° |
| H16 | C8A | H18 | 109.5° | 109.5° |
| H17 | C8A | H18 | 109.5° | 109.5° |
| H19 | C9A | H20 | 109.5° | 109.5° |
| H19 | C9A | H21 | 109.4° | 109.4° |
| H20 | C9A | H21 | 109.4° | 109.5° |
| C7 | O1 | H15 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O62 | C61 | C6 | H12 | 120.4° | 120.0° |
| O62 | C61 | C6 | H13 | 120.4° | 120.1° |
| O62 | C61 | C6 | C7 | 29.3° | 65.1° |
| O62 | C61 | C6 | C5 | 157.1° | 175.0° |
| O62 | C61 | C6 | H11 | 86.3° | 54.9° |
| O62 | C61 | H12 | H13 | 118.8° | 120.1° |
| C61 | C6 | C7 | O7 | 136.0° | 60.0° |
| C61 | C6 | C7 | C5 | 125.5° | 120.0° |
| C61 | C6 | C7 | H11 | 115.6° | 120.0° |
| C61 | C6 | C5 | H11 | 116.8° | 120.0° |
| C61 | C6 | C5 | C1 | 105.0° | 60.0° |
| C61 | C6 | C5 | N4 | 143.8° | 175.6° |
| C61 | C6 | C5 | H9 | 21.5° | 62.1° |
| C6 | C61 | H12 | H13 | 118.8° | 119.9° |
| C61 | C6 | C7 | H14 | 126.7° | 180.0° |
| C6 | C61 | O62 | H25 | 180.0° | 180.0° |
| C61 | C6 | C7 | O1 | 20.6° | 60.0° |
| O7 | C7 | C6 | H14 | 97.3° | 120.0° |
| O7 | C7 | C6 | O1 | 156.6° | 120.0° |
| O7 | C7 | C6 | C5 | 98.5° | 60.0° |
| O7 | C7 | C6 | H11 | 20.4° | 180.0° |
| O7 | C7 | H14 | O1 | 108.5° | 120.0° |
| O7 | C7 | O1 | H15 | 180.0° | 60.0° |
| C7 | C6 | C5 | H11 | 118.9° | 120.0° |
| C7 | C6 | C5 | C1 | 130.6° | 179.9° |
| C7 | C6 | C5 | N4 | 19.4° | 64.4° |
| C7 | C6 | C5 | H9 | 102.8° | 57.8° |
| C7 | C6 | C61 | H12 | 91.1° | 175.0° |
| C7 | C6 | C61 | H13 | 149.6° | 55.0° |
| C6 | C7 | H14 | O1 | 144.5° | 120.0° |
| C6 | C7 | O7 | H26 | 180.0° | 60.0° |
| C6 | C7 | O1 | H15 | 23.6° | 180.0° |
| C6 | C5 | C1 | N4 | 114.5° | 118.9° |
| C6 | C5 | C1 | H9 | 126.5° | 122.2° |
| C6 | C5 | N4 | H9 | 121.4° | 122.3° |
| C6 | C5 | C1 | C2 | 124.6° | 142.9° |
| C6 | C5 | N4 | C3 | 122.7° | 135.0° |
| C6 | C5 | C1 | H2 | 115.7° | 25.0° |
| C6 | C5 | C1 | H3 | 4.8° | 99.2° |
| C5 | C6 | C61 | H12 | 36.7° | 55.0° |
| C5 | C6 | C61 | H13 | 82.6° | 64.9° |
| C5 | C6 | C7 | H14 | 1.2° | 60.0° |
| C5 | C6 | C7 | O1 | 104.9° | 180.0° |
| C1 | C5 | N4 | H9 | 118.1° | 118.9° |
| C5 | C1 | C2 | H2 | 119.7° | 117.8° |
| C5 | C1 | C2 | H3 | 119.8° | 118.0° |
| C1 | C5 | N4 | C3 | 2.2° | 16.1° |
| C5 | C1 | C2 | C3 | 13.3° | 23.6° |
| C5 | C1 | C2 | S21 | 106.0° | 95.1° |
| C5 | C1 | C2 | H1 | 131.5° | 142.2° |
| C5 | C1 | H2 | H3 | 120.7° | 124.4° |
| C1 | C5 | C6 | H11 | 11.8° | 60.0° |
| N4 | C5 | C1 | C2 | 10.1° | 24.0° |
| C5 | N4 | C3 | C2 | 7.0° | 0.0° |
| C5 | N4 | C3 | C31 | 172.4° | 180.0° |
| N4 | C5 | C1 | H2 | 129.8° | 93.9° |
| N4 | C5 | C1 | H3 | 109.7° | 141.9° |
| N4 | C5 | C6 | H11 | 99.4° | 55.6° |
| C1 | C2 | C3 | N4 | 12.7° | 16.0° |
| C1 | C2 | C3 | S21 | 121.2° | 118.7° |
| C1 | C2 | C3 | H1 | 117.9° | 118.6° |
| C1 | C2 | C3 | C31 | 166.7° | 164.0° |
| C1 | C2 | S21 | H1 | 124.1° | 122.8° |
| C1 | C2 | S21 | C1A | 63.5° | 72.6° |
| C2 | C1 | H2 | H3 | 120.7° | 124.3° |
| C2 | C1 | C5 | H9 | 108.9° | 95.0° |
| N4 | C3 | C2 | C31 | 179.4° | 180.0° |
| N4 | C3 | C31 | O32 | 64.0° | 174.9° |
| N4 | C3 | C2 | S21 | 108.5° | 102.7° |
| N4 | C3 | C31 | O31 | 115.4° | 5.1° |
| N4 | C3 | C2 | H1 | 130.6° | 134.7° |
| C3 | N4 | C5 | H9 | 115.9° | 102.7° |
| C2 | C3 | C31 | O32 | 115.4° | 5.1° |
| C3 | C2 | S21 | H1 | 123.0° | 122.7° |
| C2 | C3 | C31 | O31 | 65.2° | 174.9° |
| C3 | C2 | S21 | C1A | 49.3° | 172.9° |
| C3 | C2 | C1 | H2 | 133.0° | 94.2° |
| C3 | C2 | C1 | H3 | 106.5° | 141.6° |
| C3 | C31 | O32 | O31 | 179.3° | 180.0° |
| C31 | C3 | C2 | S21 | 72.1° | 77.3° |
| C31 | C3 | C2 | H1 | 48.8° | 45.3° |
| C3 | C31 | O31 | H24 | 179.3° | 180.0° |
| O32 | C31 | O31 | H24 | 0.0° | 0.1° |
| C2 | S21 | C1A | C4A | 79.3° | 173.7° |
| C2 | S21 | C1A | C2A | 163.4° | 72.7° |
| S21 | C2 | C1 | H2 | 13.7° | 147.1° |
| S21 | C2 | C1 | H3 | 134.2° | 22.9° |
| C2 | S21 | C1A | H4 | 42.9° | 50.4° |
| S21 | C1A | C4A | C2A | 122.8° | 118.4° |
| S21 | C1A | C4A | H4 | 120.7° | 123.2° |
| S21 | C1A | C2A | H4 | 118.8° | 123.2° |
| S21 | C1A | C4A | C5A | 149.5° | 154.0° |
| S21 | C1A | C2A | N3A | 154.6° | 140.7° |
| C1A | S21 | C2 | H1 | 172.4° | 50.2° |
| S21 | C1A | C2A | H5 | 85.8° | 99.9° |
| S21 | C1A | C2A | H6 | 35.0° | 21.3° |
| S21 | C1A | C4A | H7 | 29.9° | 35.9° |
| S21 | C1A | C4A | H8 | 91.0° | 87.9° |
| C4A | C1A | C2A | H4 | 116.5° | 118.4° |
| C1A | C4A | C5A | H7 | 119.5° | 118.1° |
| C1A | C4A | C5A | H8 | 119.6° | 118.1° |
| C4A | C1A | C2A | N3A | 29.9° | 22.3° |
| C1A | C4A | C5A | N3A | 14.2° | 37.1° |
| C1A | C4A | C5A | C6A | 136.6° | 155.9° |
| C4A | C1A | C2A | H5 | 149.5° | 141.7° |
| C4A | C1A | C2A | H6 | 89.7° | 97.1° |
| C1A | C4A | H7 | H8 | 121.3° | 123.8° |
| C1A | C4A | C5A | H10 | 103.7° | 81.7° |
| C2A | C1A | C4A | C5A | 26.7° | 35.7° |
| C1A | C2A | N3A | H5 | 119.6° | 119.4° |
| C1A | C2A | N3A | H6 | 119.6° | 119.4° |
| C1A | C2A | N3A | C5A | 22.2° | 1.0° |
| C1A | C2A | H5 | H6 | 121.1° | 121.1° |
| C2A | C1A | C4A | H7 | 92.8° | 82.5° |
| C2A | C1A | C4A | H8 | 146.3° | 153.7° |
| C1A | C2A | N3A | H22 | 97.6° | 123.3° |
| C4A | C5A | N3A | C2A | 4.9° | 24.1° |
| C4A | C5A | N3A | C6A | 121.4° | 118.8° |
| C4A | C5A | N3A | H10 | 117.4° | 118.8° |
| C4A | C5A | C6A | H10 | 119.6° | 122.3° |
| C4A | C5A | C6A | O6A | 16.7° | 100.0° |
| C4A | C5A | C6A | N7A | 163.2° | 80.0° |
| C5A | C4A | C1A | H4 | 89.9° | 82.8° |
| C5A | C4A | H7 | H8 | 121.3° | 123.9° |
| C4A | C5A | N3A | H22 | 114.9° | 146.4° |
| C2A | N3A | C5A | H22 | 119.8° | 122.3° |
| C2A | N3A | C5A | C6A | 116.6° | 142.9° |
| N3A | C2A | C1A | H4 | 86.6° | 96.2° |
| N3A | C2A | H5 | H6 | 121.2° | 121.1° |
| C2A | N3A | C5A | H10 | 122.3° | 94.7° |
| N3A | C5A | C6A | H10 | 121.4° | 122.4° |
| N3A | C5A | C6A | O6A | 102.4° | 15.3° |
| N3A | C5A | C6A | N7A | 77.7° | 164.7° |
| C5A | N3A | C2A | H5 | 141.8° | 118.4° |
| C5A | N3A | C2A | H6 | 97.4° | 120.4° |
| N3A | C5A | C4A | H7 | 105.4° | 81.0° |
| N3A | C5A | C4A | H8 | 133.7° | 155.1° |
| C5A | C6A | O6A | N7A | 179.9° | 180.0° |
| C5A | C6A | N7A | C9A | 29.7° | 180.0° |
| C5A | C6A | N7A | C8A | 150.2° | 0.0° |
| C6A | C5A | C4A | H7 | 17.0° | 37.8° |
| C6A | C5A | C4A | H8 | 103.8° | 86.0° |
| C6A | C5A | N3A | H22 | 123.6° | 94.8° |
| O6A | C6A | N7A | C9A | 150.4° | 0.0° |
| O6A | C6A | N7A | C8A | 29.7° | 180.0° |
| O6A | C6A | C5A | H10 | 136.3° | 137.7° |
| C6A | N7A | C9A | C8A | 179.9° | 180.0° |
| N7A | C6A | C5A | H10 | 43.6° | 42.3° |
| C6A | N7A | C8A | H16 | 180.0° | 90.0° |
| C6A | N7A | C8A | H17 | 60.0° | 150.0° |
| C6A | N7A | C8A | H18 | 60.0° | 30.0° |
| C6A | N7A | C9A | H19 | 180.0° | 90.0° |
| C6A | N7A | C9A | H20 | 60.0° | 149.9° |
| C6A | N7A | C9A | H21 | 60.0° | 29.9° |
| C9A | N7A | C8A | H16 | 0.1° | 90.0° |
| C9A | N7A | C8A | H17 | 120.1° | 30.0° |
| C9A | N7A | C8A | H18 | 119.9° | 150.0° |
| N7A | C9A | H19 | H20 | 120.0° | 120.0° |
| N7A | C9A | H19 | H21 | 120.0° | 120.0° |
| N7A | C9A | H20 | H21 | 120.0° | 120.0° |
| N7A | C8A | H16 | H17 | 120.0° | 119.9° |
| N7A | C8A | H16 | H18 | 120.0° | 120.0° |
| N7A | C8A | H17 | H18 | 120.0° | 120.0° |
| C8A | N7A | C9A | H19 | 0.1° | 90.0° |
| C8A | N7A | C9A | H20 | 119.9° | 30.0° |
| C8A | N7A | C9A | H21 | 120.1° | 150.0° |
| H1 | C2 | C1 | H2 | 108.7° | 24.4° |
| H1 | C2 | C1 | H3 | 11.8° | 99.8° |
| H2 | C1 | C5 | H9 | 10.8° | 147.2° |
| H3 | C1 | C5 | H9 | 131.3° | 22.9° |
| H4 | C1A | C2A | H5 | 33.0° | 23.3° |
| H4 | C1A | C2A | H6 | 153.8° | 144.5° |
| H4 | C1A | C4A | H7 | 150.6° | 159.1° |
| H4 | C1A | C4A | H8 | 29.7° | 35.3° |
| H5 | C2A | N3A | H22 | 22.0° | 3.9° |
| H6 | C2A | N3A | H22 | 142.8° | 117.3° |
| H7 | C4A | C5A | H10 | 136.8° | 160.2° |
| H8 | C4A | C5A | H10 | 15.9° | 36.3° |
| H9 | C5 | C6 | H11 | 138.3° | 177.8° |
| H10 | C5A | N3A | H22 | 2.5° | 27.6° |
| H11 | C6 | C61 | H12 | 153.4° | 65.0° |
| H11 | C6 | C61 | H13 | 34.1° | 175.0° |
| H11 | C6 | C7 | H14 | 117.7° | 60.0° |
| H11 | C6 | C7 | O1 | 136.3° | 60.0° |
| H12 | C61 | O62 | H25 | 59.6° | 60.1° |
| H13 | C61 | O62 | H25 | 59.6° | 60.0° |
| H14 | C7 | O7 | H26 | 83.0° | 180.0° |
| H14 | C7 | O1 | H15 | 82.4° | 60.0° |
| H16 | C8A | H17 | H18 | 120.0° | 120.0° |
| H19 | C9A | H20 | H21 | 119.9° | 120.0° |
| H26 | O7 | C7 | O1 | 14.5° | 60.0° |
