AUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | P1 | sing | 1.87Å | 1.82Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| P1 | C3 | sing | 1.87Å | 1.82Å | |
| P1 | AU1 | sing | 2.46Å | 1.90Å | |
| P1 | C1 | sing | 1.87Å | 1.83Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | 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 | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | P1 | 110.0° | 109.5° |
| C6 | C5 | H1 | 109.3° | 109.5° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C6 | H4 | 109.5° | 109.4° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | P1 | C3 | 107.8° | 90.0° |
| C5 | P1 | AU1 | 111.3° | 90.0° |
| C5 | P1 | C1 | 108.7° | 120.0° |
| P1 | C5 | H1 | 109.3° | 109.4° |
| P1 | C5 | H2 | 109.3° | 109.4° |
| C4 | C3 | P1 | 108.4° | 109.5° |
| C4 | C3 | H6 | 109.7° | 109.5° |
| C4 | C3 | H7 | 109.7° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.4° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | P1 | AU1 | 109.1° | 179.9° |
| C3 | P1 | C1 | 105.8° | 90.0° |
| P1 | C3 | H6 | 109.7° | 109.5° |
| P1 | C3 | H7 | 109.7° | 109.4° |
| AU1 | P1 | C1 | 113.8° | 90.0° |
| P1 | C1 | C2 | 110.7° | 109.5° |
| P1 | C1 | H11 | 109.2° | 109.5° |
| P1 | C1 | H12 | 109.1° | 109.5° |
| C2 | C1 | H11 | 109.2° | 109.4° |
| C2 | C1 | H12 | 109.2° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.4° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.4° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H13 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | P1 | H1 | 120.1° | 120.0° |
| C6 | C5 | P1 | H2 | 120.1° | 120.0° |
| C6 | C5 | P1 | C3 | 59.0° | 90.0° |
| C6 | C5 | P1 | AU1 | 178.7° | 90.0° |
| C6 | C5 | P1 | C1 | 55.2° | 180.0° |
| C6 | C5 | H1 | H2 | 119.8° | 120.1° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H5 | 120.0° | 119.9° |
| C5 | C6 | H4 | H5 | 120.0° | 119.9° |
| C5 | P1 | C3 | C4 | 78.4° | 160.5° |
| C5 | P1 | C3 | AU1 | 121.0° | 132.9° |
| C5 | P1 | C3 | C1 | 116.1° | 120.0° |
| C5 | P1 | AU1 | C1 | 123.2° | 120.0° |
| C5 | P1 | C1 | C2 | 175.7° | 160.1° |
| P1 | C5 | H1 | H2 | 119.8° | 119.9° |
| P1 | C5 | C6 | H3 | 180.0° | 60.0° |
| P1 | C5 | C6 | H4 | 60.0° | 60.0° |
| P1 | C5 | C6 | H5 | 60.0° | 180.0° |
| C5 | P1 | C3 | H6 | 161.8° | 40.4° |
| C5 | P1 | C3 | H7 | 41.5° | 79.5° |
| C5 | P1 | C1 | H11 | 55.5° | 79.9° |
| C5 | P1 | C1 | H12 | 64.1° | 40.1° |
| C4 | C3 | P1 | H6 | 119.8° | 120.0° |
| C4 | C3 | P1 | H7 | 119.8° | 120.0° |
| C4 | C3 | P1 | AU1 | 42.6° | 27.6° |
| C4 | C3 | P1 | C1 | 165.5° | 79.5° |
| C4 | C3 | H6 | H7 | 120.5° | 120.1° |
| C3 | C4 | H8 | H9 | 120.0° | 119.9° |
| C3 | C4 | H8 | H10 | 120.0° | 120.0° |
| C3 | C4 | H9 | H10 | 120.0° | 120.0° |
| C3 | P1 | AU1 | C1 | 117.9° | 107.0° |
| C3 | P1 | C1 | C2 | 60.2° | 109.8° |
| C3 | P1 | C5 | H1 | 179.1° | 150.0° |
| C3 | P1 | C5 | H2 | 61.0° | 30.0° |
| P1 | C3 | H6 | H7 | 120.5° | 119.9° |
| P1 | C3 | C4 | H8 | 180.0° | 174.0° |
| P1 | C3 | C4 | H9 | 60.0° | 66.0° |
| P1 | C3 | C4 | H10 | 60.0° | 54.0° |
| C3 | P1 | C1 | H11 | 60.0° | 10.1° |
| C3 | P1 | C1 | H12 | 179.6° | 130.1° |
| AU1 | P1 | C1 | C2 | 59.6° | 70.1° |
| AU1 | P1 | C5 | H1 | 61.2° | 30.1° |
| AU1 | P1 | C5 | H2 | 58.7° | 150.1° |
| AU1 | P1 | C3 | H6 | 77.2° | 92.5° |
| AU1 | P1 | C3 | H7 | 162.5° | 147.6° |
| AU1 | P1 | C1 | H11 | 179.8° | 169.9° |
| AU1 | P1 | C1 | H12 | 60.5° | 49.9° |
| P1 | C1 | C2 | H11 | 120.2° | 120.0° |
| P1 | C1 | C2 | H12 | 120.2° | 120.0° |
| C1 | P1 | C5 | H1 | 64.9° | 59.9° |
| C1 | P1 | C5 | H2 | 175.2° | 60.0° |
| C1 | P1 | C3 | H6 | 45.7° | 160.5° |
| C1 | P1 | C3 | H7 | 74.7° | 40.5° |
| P1 | C1 | H11 | H12 | 119.4° | 120.0° |
| P1 | C1 | C2 | H13 | 180.0° | 65.4° |
| P1 | C1 | C2 | H14 | 60.0° | 54.5° |
| P1 | C1 | C2 | H15 | 60.0° | 174.5° |
| C2 | C1 | H11 | H12 | 119.4° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 119.9° |
| C1 | C2 | H13 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 120.0° | 120.1° |
| H1 | C5 | C6 | H3 | 59.9° | 180.0° |
| H1 | C5 | C6 | H4 | 60.1° | 60.0° |
| H1 | C5 | C6 | H5 | 179.9° | 60.0° |
| H2 | C5 | C6 | H3 | 59.9° | 59.9° |
| H2 | C5 | C6 | H4 | 179.9° | 179.9° |
| H2 | C5 | C6 | H5 | 60.1° | 60.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.1° |
| H6 | C3 | C4 | H8 | 60.1° | 54.0° |
| H6 | C3 | C4 | H9 | 59.9° | 174.0° |
| H6 | C3 | C4 | H10 | 179.8° | 66.0° |
| H7 | C3 | C4 | H8 | 60.2° | 66.0° |
| H7 | C3 | C4 | H9 | 179.8° | 53.9° |
| H7 | C3 | C4 | H10 | 59.9° | 174.0° |
| H8 | C4 | H9 | H10 | 120.0° | 120.1° |
| H11 | C1 | C2 | H13 | 59.8° | 174.5° |
| H11 | C1 | C2 | H14 | 179.8° | 65.5° |
| H11 | C1 | C2 | H15 | 60.2° | 54.5° |
| H12 | C1 | C2 | H13 | 59.8° | 54.6° |
| H12 | C1 | C2 | H14 | 60.2° | 174.5° |
| H12 | C1 | C2 | H15 | 179.8° | 65.5° |
| H13 | C2 | H14 | H15 | 120.0° | 120.0° |
