FDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N40 | C41 | sing | 1.47Å | 1.45Å | |
| N40 | C35 | sing | 1.47Å | 1.48Å | |
| C39 | C37 | sing | 1.53Å | 1.51Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| N32 | C33 | sing | 1.35Å | 1.35Å | |
| C35 | C33 | sing | 1.51Å | 1.54Å | |
| C33 | O34 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C35 | H1 | sing | 1.09Å | 1.10Å | |
| C36 | H2 | sing | 1.09Å | 1.10Å | |
| C36 | H3 | sing | 1.09Å | 1.10Å | |
| C37 | H4 | sing | 1.09Å | 1.10Å | |
| C38 | H5 | sing | 1.09Å | 1.10Å | |
| C38 | H6 | sing | 1.09Å | 1.10Å | |
| C38 | H7 | sing | 1.09Å | 1.10Å | |
| C39 | H8 | sing | 1.09Å | 1.10Å | |
| C39 | H9 | sing | 1.09Å | 1.10Å | |
| C39 | H10 | sing | 1.09Å | 1.10Å | |
| C41 | H11 | sing | 1.09Å | 1.10Å | |
| C41 | H12 | sing | 1.09Å | 1.10Å | |
| C41 | H13 | sing | 1.09Å | 1.10Å | |
| N32 | H14 | sing | 0.97Å | 1.00Å | |
| N32 | H15 | sing | 0.97Å | 1.00Å | |
| N40 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | N40 | C35 | 115.4° | 111.0° |
| N40 | C41 | H11 | 109.5° | 109.5° |
| N40 | C41 | H12 | 109.5° | 109.4° |
| N40 | C41 | H13 | 109.5° | 109.5° |
| C41 | N40 | H16 | 108.0° | 111.0° |
| N40 | C35 | C36 | 112.0° | 109.5° |
| N40 | C35 | C33 | 109.7° | 109.4° |
| N40 | C35 | H1 | 106.6° | 109.5° |
| C35 | N40 | H16 | 108.0° | 111.1° |
| C39 | C37 | C36 | 112.1° | 109.5° |
| C39 | C37 | C38 | 111.4° | 109.4° |
| C39 | C37 | H4 | 105.6° | 109.4° |
| C37 | C39 | H8 | 109.5° | 109.5° |
| C37 | C39 | H9 | 109.5° | 109.5° |
| C37 | C39 | H10 | 109.4° | 109.5° |
| C35 | C36 | C37 | 117.4° | 109.4° |
| C36 | C35 | C33 | 116.0° | 109.4° |
| C36 | C35 | H1 | 106.0° | 109.5° |
| C35 | C36 | H2 | 107.4° | 109.5° |
| C35 | C36 | H3 | 107.5° | 109.5° |
| C36 | C37 | C38 | 115.8° | 109.5° |
| C37 | C36 | H2 | 107.5° | 109.5° |
| C37 | C36 | H3 | 107.5° | 109.4° |
| C36 | C37 | H4 | 105.4° | 109.5° |
| N32 | C33 | C35 | 119.2° | 120.0° |
| N32 | C33 | O34 | 122.6° | 120.0° |
| C33 | N32 | H14 | 120.0° | 120.0° |
| C33 | N32 | H15 | 120.0° | 120.0° |
| C35 | C33 | O34 | 118.0° | 120.0° |
| C33 | C35 | H1 | 105.9° | 109.4° |
| C38 | C37 | H4 | 105.6° | 109.5° |
| C37 | C38 | H5 | 109.5° | 109.5° |
| C37 | C38 | H6 | 109.5° | 109.5° |
| C37 | C38 | H7 | 109.5° | 109.4° |
| H2 | C36 | H3 | 109.4° | 109.5° |
| H5 | C38 | H6 | 109.4° | 109.5° |
| H5 | C38 | H7 | 109.5° | 109.5° |
| H6 | C38 | H7 | 109.5° | 109.5° |
| H8 | C39 | H9 | 109.5° | 109.5° |
| H8 | C39 | H10 | 109.4° | 109.5° |
| H9 | C39 | H10 | 109.5° | 109.5° |
| H11 | C41 | H12 | 109.5° | 109.5° |
| H11 | C41 | H13 | 109.5° | 109.5° |
| H12 | C41 | H13 | 109.5° | 109.5° |
| H14 | N32 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | N40 | C35 | H16 | 120.8° | 124.1° |
| C41 | N40 | C35 | C36 | 130.9° | 155.0° |
| C41 | N40 | C35 | C33 | 98.9° | 85.1° |
| C41 | N40 | C35 | H1 | 15.4° | 34.9° |
| N40 | C41 | H11 | H12 | 120.0° | 119.9° |
| N40 | C41 | H11 | H13 | 120.0° | 120.0° |
| N40 | C41 | H12 | H13 | 120.0° | 120.0° |
| N40 | C35 | C36 | C33 | 126.9° | 120.0° |
| N40 | C35 | C36 | H1 | 115.9° | 120.1° |
| N40 | C35 | C36 | C37 | 83.5° | 64.3° |
| N40 | C35 | C33 | N32 | 120.9° | 179.7° |
| N40 | C35 | C33 | H1 | 114.7° | 120.0° |
| N40 | C35 | C33 | O34 | 64.1° | 0.0° |
| N40 | C35 | C36 | H2 | 155.3° | 175.7° |
| N40 | C35 | C36 | H3 | 37.6° | 55.6° |
| C35 | N40 | C41 | H11 | 180.0° | 180.0° |
| C35 | N40 | C41 | H12 | 60.0° | 60.0° |
| C35 | N40 | C41 | H13 | 60.0° | 59.9° |
| C39 | C37 | C36 | C35 | 92.5° | 174.1° |
| C39 | C37 | C36 | C38 | 129.4° | 120.0° |
| C39 | C37 | C36 | H4 | 114.4° | 120.0° |
| C39 | C37 | C38 | H4 | 114.2° | 120.0° |
| C39 | C37 | C36 | H2 | 146.4° | 65.8° |
| C39 | C37 | C36 | H3 | 28.7° | 54.2° |
| C39 | C37 | C38 | H5 | 180.0° | 60.0° |
| C39 | C37 | C38 | H6 | 60.0° | 60.0° |
| C39 | C37 | C38 | H7 | 60.0° | 180.0° |
| C37 | C39 | H8 | H9 | 120.0° | 120.0° |
| C37 | C39 | H8 | H10 | 120.0° | 120.0° |
| C37 | C39 | H9 | H10 | 120.0° | 120.0° |
| C35 | C36 | C37 | H2 | 121.1° | 120.0° |
| C35 | C36 | C37 | H3 | 121.2° | 120.0° |
| C36 | C35 | C33 | N32 | 7.2° | 60.3° |
| C36 | C35 | C33 | H1 | 117.3° | 120.0° |
| C36 | C35 | C33 | O34 | 167.9° | 120.0° |
| C35 | C36 | C37 | C38 | 36.9° | 65.9° |
| C35 | C36 | H2 | H3 | 116.4° | 120.1° |
| C35 | C36 | C37 | H4 | 153.1° | 54.1° |
| C36 | C35 | N40 | H16 | 108.3° | 81.0° |
| C37 | C36 | C35 | C33 | 149.6° | 175.7° |
| C36 | C37 | C38 | H4 | 116.1° | 120.1° |
| C37 | C36 | C35 | H1 | 32.4° | 55.8° |
| C37 | C36 | H2 | H3 | 116.4° | 120.0° |
| C36 | C37 | C38 | H5 | 50.3° | 60.0° |
| C36 | C37 | C38 | H6 | 170.3° | 180.0° |
| C36 | C37 | C38 | H7 | 69.7° | 60.0° |
| C36 | C37 | C39 | H8 | 180.0° | 59.6° |
| C36 | C37 | C39 | H9 | 60.0° | 60.4° |
| C36 | C37 | C39 | H10 | 60.0° | 179.6° |
| N32 | C33 | C35 | O34 | 175.0° | 179.7° |
| N32 | C33 | C35 | H1 | 124.4° | 59.7° |
| C33 | N32 | H14 | H15 | 180.0° | 179.9° |
| C33 | C35 | C36 | H2 | 28.4° | 55.7° |
| C33 | C35 | C36 | H3 | 89.3° | 64.4° |
| C35 | C33 | N32 | H14 | 174.8° | 179.8° |
| C35 | C33 | N32 | H15 | 5.2° | 0.3° |
| C33 | C35 | N40 | H16 | 22.0° | 39.0° |
| O34 | C33 | C35 | H1 | 50.6° | 120.0° |
| O34 | C33 | N32 | H14 | 0.0° | 0.1° |
| O34 | C33 | N32 | H15 | 180.0° | 180.0° |
| C38 | C37 | C36 | H2 | 84.2° | 54.1° |
| C38 | C37 | C36 | H3 | 158.1° | 174.1° |
| C37 | C38 | H5 | H6 | 120.0° | 120.0° |
| C37 | C38 | H5 | H7 | 120.0° | 120.0° |
| C37 | C38 | H6 | H7 | 120.0° | 120.0° |
| C38 | C37 | C39 | H8 | 48.4° | 60.4° |
| C38 | C37 | C39 | H9 | 168.4° | 179.6° |
| C38 | C37 | C39 | H10 | 71.6° | 59.6° |
| H1 | C35 | C36 | H2 | 88.8° | 64.2° |
| H1 | C35 | C36 | H3 | 153.5° | 175.7° |
| H1 | C35 | N40 | H16 | 136.2° | 159.0° |
| H2 | C36 | C37 | H4 | 32.0° | 174.2° |
| H3 | C36 | C37 | H4 | 85.7° | 65.8° |
| H4 | C37 | C38 | H5 | 65.8° | 179.9° |
| H4 | C37 | C38 | H6 | 54.2° | 60.0° |
| H4 | C37 | C38 | H7 | 174.2° | 60.1° |
| H4 | C37 | C39 | H8 | 65.8° | 179.6° |
| H4 | C37 | C39 | H9 | 54.3° | 59.6° |
| H4 | C37 | C39 | H10 | 174.3° | 60.4° |
| H5 | C38 | H6 | H7 | 120.0° | 120.1° |
| H8 | C39 | H9 | H10 | 120.0° | 120.0° |
| H11 | C41 | H12 | H13 | 120.0° | 120.1° |
| H11 | C41 | N40 | H16 | 59.1° | 56.0° |
| H12 | C41 | N40 | H16 | 60.9° | 64.0° |
| H13 | C41 | N40 | H16 | 179.2° | 176.0° |
