A1IFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.57Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | P5 | sing | 1.82Å | 1.83Å | |
| O11 | P5 | doub | 1.48Å | 1.50Å | |
| P5 | O6 | sing | 1.61Å | 1.50Å | |
| P5 | C7 | sing | 1.82Å | 1.83Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| N10 | C9 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H16 | sing | 1.01Å | 1.00Å | |
| N10 | H17 | sing | 1.01Å | 1.00Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.3° | 109.4° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.7° | 109.5° |
| C2 | C3 | H7 | 108.7° | 109.5° |
| C3 | C4 | P5 | 115.4° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.4° |
| C4 | C3 | H7 | 108.7° | 109.5° |
| C3 | C4 | H8 | 108.0° | 109.5° |
| C3 | C4 | H9 | 107.9° | 109.5° |
| C4 | P5 | O11 | 107.4° | 109.5° |
| C4 | P5 | O6 | 109.2° | 109.5° |
| C4 | P5 | C7 | 104.5° | 109.5° |
| P5 | C4 | H8 | 107.9° | 109.5° |
| P5 | C4 | H9 | 108.0° | 109.5° |
| O11 | P5 | O6 | 117.8° | 109.5° |
| O11 | P5 | C7 | 107.0° | 109.5° |
| O6 | P5 | C7 | 110.0° | 109.5° |
| P5 | O6 | H19 | 109.5° | 114.0° |
| P5 | C7 | C8 | 115.4° | 109.5° |
| P5 | C7 | H10 | 108.0° | 109.5° |
| P5 | C7 | H11 | 108.0° | 109.5° |
| C7 | C8 | C9 | 113.2° | 109.5° |
| C8 | C7 | H10 | 108.0° | 109.4° |
| C8 | C7 | H11 | 108.0° | 109.4° |
| C7 | C8 | H12 | 108.5° | 109.4° |
| C7 | C8 | H13 | 108.5° | 109.4° |
| C8 | C9 | N10 | 113.8° | 109.5° |
| C9 | C8 | H12 | 108.5° | 109.5° |
| C9 | C8 | H13 | 108.6° | 109.5° |
| C8 | C9 | H14 | 108.4° | 109.5° |
| C8 | C9 | H15 | 108.4° | 109.5° |
| N10 | C9 | H14 | 108.4° | 109.5° |
| N10 | C9 | H15 | 108.4° | 109.4° |
| C9 | N10 | H16 | 109.5° | 111.0° |
| C9 | N10 | H17 | 109.4° | 111.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.4° |
| H16 | N10 | H17 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 118.0° | 119.9° |
| C1 | C2 | C3 | H6 | 58.6° | 60.0° |
| C1 | C2 | C3 | H7 | 60.5° | 60.0° |
| C2 | C3 | C4 | H6 | 120.5° | 120.0° |
| C2 | C3 | C4 | H7 | 120.5° | 120.1° |
| C2 | C3 | C4 | P5 | 174.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.1° |
| C3 | C2 | H4 | H5 | 117.9° | 120.1° |
| C2 | C3 | H6 | H7 | 118.6° | 120.1° |
| C2 | C3 | C4 | H8 | 53.6° | 60.0° |
| C2 | C3 | C4 | H9 | 64.7° | 60.0° |
| C3 | C4 | P5 | H8 | 120.9° | 120.0° |
| C3 | C4 | P5 | H9 | 120.9° | 120.0° |
| C3 | C4 | P5 | O11 | 56.8° | 55.0° |
| C3 | C4 | P5 | O6 | 72.0° | 65.0° |
| C3 | C4 | P5 | C7 | 170.3° | 175.0° |
| C4 | C3 | C2 | H4 | 60.3° | 60.0° |
| C4 | C3 | C2 | H5 | 58.4° | 60.0° |
| C4 | C3 | H6 | H7 | 118.5° | 119.9° |
| C3 | C4 | H8 | H9 | 117.3° | 120.0° |
| C4 | P5 | O11 | O6 | 123.7° | 120.0° |
| C4 | P5 | O11 | C7 | 111.8° | 120.0° |
| C4 | P5 | O6 | C7 | 114.2° | 120.0° |
| C4 | P5 | C7 | C8 | 64.8° | 175.0° |
| P5 | C4 | C3 | H6 | 65.1° | 60.0° |
| P5 | C4 | C3 | H7 | 54.0° | 59.9° |
| P5 | C4 | H8 | H9 | 117.3° | 120.0° |
| C4 | P5 | C7 | H10 | 174.4° | 65.0° |
| C4 | P5 | C7 | H11 | 56.1° | 55.0° |
| C4 | P5 | O6 | H19 | 122.8° | 60.0° |
| O11 | P5 | O6 | C7 | 123.0° | 120.0° |
| O11 | P5 | C7 | C8 | 178.5° | 55.0° |
| O11 | P5 | C4 | H8 | 64.1° | 65.0° |
| O11 | P5 | C4 | H9 | 177.6° | 175.0° |
| O11 | P5 | C7 | H10 | 60.6° | 175.0° |
| O11 | P5 | C7 | H11 | 57.6° | 64.9° |
| O11 | P5 | O6 | H19 | 0.0° | 180.0° |
| O6 | P5 | C7 | C8 | 52.4° | 65.0° |
| O6 | P5 | C4 | H8 | 167.1° | 175.0° |
| O6 | P5 | C4 | H9 | 48.8° | 55.0° |
| O6 | P5 | C7 | H10 | 68.5° | 55.0° |
| O6 | P5 | C7 | H11 | 173.3° | 175.0° |
| P5 | C7 | C8 | H10 | 120.9° | 120.0° |
| P5 | C7 | C8 | H11 | 120.9° | 120.0° |
| P5 | C7 | C8 | C9 | 177.5° | 180.0° |
| C7 | P5 | C4 | H8 | 49.4° | 55.0° |
| C7 | P5 | C4 | H9 | 68.9° | 65.0° |
| P5 | C7 | H10 | H11 | 117.3° | 120.1° |
| P5 | C7 | C8 | H12 | 61.9° | 60.0° |
| P5 | C7 | C8 | H13 | 57.0° | 59.9° |
| C7 | P5 | O6 | H19 | 123.0° | 60.0° |
| C7 | C8 | C9 | H12 | 120.5° | 120.0° |
| C7 | C8 | C9 | H13 | 120.5° | 120.0° |
| C7 | C8 | C9 | N10 | 66.8° | 180.0° |
| C8 | C7 | H10 | H11 | 117.3° | 119.9° |
| C7 | C8 | H12 | H13 | 118.3° | 119.9° |
| C7 | C8 | C9 | H14 | 172.5° | 60.0° |
| C7 | C8 | C9 | H15 | 53.8° | 60.0° |
| C8 | C9 | N10 | H14 | 120.7° | 120.0° |
| C8 | C9 | N10 | H15 | 120.6° | 120.0° |
| C9 | C8 | C7 | H10 | 56.6° | 60.0° |
| C9 | C8 | C7 | H11 | 61.6° | 60.0° |
| C9 | C8 | H12 | H13 | 118.3° | 120.0° |
| C8 | C9 | H14 | H15 | 118.0° | 120.0° |
| C8 | C9 | N10 | H16 | 180.0° | 56.1° |
| C8 | C9 | N10 | H17 | 60.0° | 180.0° |
| N10 | C9 | C8 | H12 | 53.7° | 60.0° |
| N10 | C9 | C8 | H13 | 172.6° | 60.0° |
| N10 | C9 | H14 | H15 | 118.0° | 120.0° |
| C9 | N10 | H16 | H17 | 120.0° | 123.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.4° | 180.0° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H2 | C1 | C2 | H5 | 179.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.3° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 179.9° |
| H4 | C2 | C3 | H6 | 179.3° | 180.0° |
| H4 | C2 | C3 | H7 | 60.2° | 60.0° |
| H5 | C2 | C3 | H6 | 62.1° | 60.0° |
| H5 | C2 | C3 | H7 | 178.9° | 180.0° |
| H6 | C3 | C4 | H8 | 174.0° | 180.0° |
| H6 | C3 | C4 | H9 | 55.8° | 60.0° |
| H7 | C3 | C4 | H8 | 66.9° | 60.1° |
| H7 | C3 | C4 | H9 | 174.8° | 180.0° |
| H10 | C7 | C8 | H12 | 177.2° | 60.1° |
| H10 | C7 | C8 | H13 | 63.9° | 180.0° |
| H11 | C7 | C8 | H12 | 58.9° | 180.0° |
| H11 | C7 | C8 | H13 | 177.8° | 60.1° |
| H12 | C8 | C9 | H14 | 66.9° | 180.0° |
| H12 | C8 | C9 | H15 | 174.3° | 60.0° |
| H13 | C8 | C9 | H14 | 52.0° | 60.1° |
| H13 | C8 | C9 | H15 | 66.8° | 180.0° |
| H14 | C9 | N10 | H16 | 59.4° | 63.9° |
| H14 | C9 | N10 | H17 | 179.3° | 60.0° |
| H15 | C9 | N10 | H16 | 59.3° | 176.1° |
| H15 | C9 | N10 | H17 | 60.6° | 60.0° |
