49F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | sing | 1.54Å | 1.48Å | |
| CAD | CAE | sing | 1.55Å | 1.22Å | |
| CAE | NAA | sing | 1.49Å | 1.46Å | |
| NAA | CAB | sing | 1.48Å | 1.44Å | |
| CAB | CAF | sing | 1.53Å | 1.56Å | |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| CAG | OAH | sing | 1.43Å | 1.45Å | |
| OAH | CAI | sing | 1.43Å | 1.43Å | |
| CAC | CAD | sing | 1.55Å | 1.81Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.09Å | 1.10Å | |
| NAA | H9 | sing | 1.01Å | 1.00Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| CAG | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAI | H16 | sing | 1.09Å | 1.10Å | |
| CAI | H17 | sing | 1.09Å | 1.10Å | |
| CAI | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | NAA | 97.1° | 107.1° |
| CAC | CAB | CAF | 151.5° | 109.9° |
| CAB | CAC | CAD | 100.4° | 105.1° |
| CAB | CAC | H2 | 111.7° | 110.3° |
| CAB | CAC | H3 | 111.7° | 110.3° |
| CAC | CAB | H11 | 96.4° | 109.9° |
| CAD | CAE | NAA | 111.8° | 103.3° |
| CAE | CAD | CAC | 80.0° | 102.9° |
| CAE | CAD | H5 | 116.3° | 110.7° |
| CAE | CAD | H6 | 116.2° | 110.7° |
| CAD | CAE | H7 | 108.9° | 110.7° |
| CAD | CAE | H8 | 108.9° | 110.7° |
| CAE | NAA | CAB | 104.9° | 105.8° |
| NAA | CAE | H7 | 108.9° | 110.7° |
| NAA | CAE | H8 | 108.9° | 110.7° |
| CAE | NAA | H9 | 110.6° | 111.0° |
| NAA | CAB | CAF | 106.7° | 109.9° |
| CAB | NAA | H9 | 110.6° | 111.0° |
| NAA | CAB | H11 | 96.6° | 109.9° |
| CAB | CAF | CAG | 106.5° | 109.5° |
| CAF | CAB | H11 | 96.2° | 110.1° |
| CAB | CAF | H12 | 110.2° | 109.5° |
| CAB | CAF | H13 | 110.2° | 109.5° |
| CAF | CAG | OAH | 115.2° | 109.5° |
| CAG | CAF | H12 | 110.2° | 109.4° |
| CAG | CAF | H13 | 110.2° | 109.5° |
| CAF | CAG | H14 | 108.0° | 109.5° |
| CAF | CAG | H15 | 108.0° | 109.5° |
| CAG | OAH | CAI | 114.6° | 114.0° |
| OAH | CAG | H14 | 108.0° | 109.4° |
| OAH | CAG | H15 | 108.0° | 109.5° |
| OAH | CAI | H16 | 109.5° | 109.4° |
| OAH | CAI | H17 | 109.5° | 109.5° |
| OAH | CAI | H18 | 109.4° | 109.5° |
| CAD | CAC | H2 | 111.7° | 110.3° |
| CAD | CAC | H3 | 111.7° | 110.3° |
| CAC | CAD | H5 | 116.3° | 110.7° |
| CAC | CAD | H6 | 116.2° | 110.7° |
| H2 | CAC | H3 | 109.5° | 110.4° |
| H5 | CAD | H6 | 109.5° | 110.8° |
| H7 | CAE | H8 | 109.5° | 110.7° |
| H12 | CAF | H13 | 109.5° | 109.5° |
| H14 | CAG | H15 | 109.5° | 109.5° |
| H16 | CAI | H17 | 109.5° | 109.5° |
| H16 | CAI | H18 | 109.5° | 109.5° |
| H17 | CAI | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAD | CAE | 59.9° | 21.9° |
| CAC | CAB | NAA | CAE | 3.9° | 25.3° |
| CAC | CAB | NAA | CAF | 164.2° | 119.3° |
| CAC | CAB | NAA | H11 | 97.3° | 119.4° |
| CAC | CAB | CAF | H11 | 115.8° | 121.2° |
| CAC | CAB | CAF | CAG | 59.8° | 175.0° |
| CAB | CAC | CAD | H2 | 118.5° | 118.9° |
| CAB | CAC | CAD | H3 | 118.5° | 118.9° |
| CAB | CAC | H2 | H3 | 124.2° | 122.2° |
| CAB | CAC | CAD | H5 | 54.5° | 96.4° |
| CAB | CAC | CAD | H6 | 174.4° | 140.3° |
| CAC | CAB | NAA | H9 | 115.3° | 95.2° |
| CAC | CAB | CAF | H12 | 179.3° | 55.0° |
| CAC | CAB | CAF | H13 | 59.7° | 65.0° |
| CAD | CAE | NAA | H7 | 120.3° | 118.5° |
| CAD | CAE | NAA | H8 | 120.3° | 118.5° |
| CAD | CAE | NAA | CAB | 50.2° | 39.2° |
| CAE | CAD | CAC | H5 | 114.5° | 118.4° |
| CAE | CAD | CAC | H6 | 114.5° | 118.3° |
| CAE | CAD | CAC | H2 | 58.6° | 97.0° |
| CAE | CAD | CAC | H3 | 178.4° | 140.9° |
| CAE | CAD | H5 | H6 | 134.2° | 123.2° |
| CAD | CAE | H7 | H8 | 119.0° | 123.1° |
| CAD | CAE | NAA | H9 | 169.5° | 81.3° |
| CAE | NAA | CAB | H9 | 119.3° | 120.5° |
| CAE | NAA | CAB | CAF | 168.1° | 144.7° |
| NAA | CAE | CAD | CAC | 61.1° | 37.4° |
| NAA | CAE | CAD | H5 | 53.4° | 80.9° |
| NAA | CAE | CAD | H6 | 175.5° | 155.8° |
| NAA | CAE | H7 | H8 | 118.9° | 123.1° |
| CAE | NAA | CAB | H11 | 93.4° | 94.0° |
| NAA | CAB | CAF | H11 | 98.8° | 121.2° |
| NAA | CAB | CAF | CAG | 85.6° | 67.4° |
| NAA | CAB | CAC | CAD | 34.7° | 1.2° |
| NAA | CAB | CAC | H2 | 83.8° | 120.1° |
| NAA | CAB | CAC | H3 | 153.2° | 117.7° |
| CAB | NAA | CAE | H7 | 70.1° | 157.7° |
| CAB | NAA | CAE | H8 | 170.6° | 79.3° |
| NAA | CAB | CAF | H12 | 33.9° | 172.6° |
| NAA | CAB | CAF | H13 | 154.8° | 52.6° |
| CAB | CAF | CAG | H12 | 119.5° | 120.0° |
| CAB | CAF | CAG | H13 | 119.5° | 120.0° |
| CAB | CAF | CAG | OAH | 178.4° | 180.0° |
| CAF | CAB | CAC | CAD | 178.6° | 120.6° |
| CAF | CAB | CAC | H2 | 63.0° | 120.6° |
| CAF | CAB | CAC | H3 | 60.1° | 1.6° |
| CAF | CAB | NAA | H9 | 48.8° | 24.2° |
| CAB | CAF | H12 | H13 | 121.4° | 120.0° |
| CAB | CAF | CAG | H14 | 57.6° | 60.0° |
| CAB | CAF | CAG | H15 | 60.8° | 60.0° |
| CAF | CAG | OAH | H14 | 120.9° | 120.0° |
| CAF | CAG | OAH | H15 | 120.8° | 120.0° |
| CAF | CAG | OAH | CAI | 23.6° | 180.0° |
| CAG | CAF | CAB | H11 | 175.6° | 53.8° |
| CAG | CAF | H12 | H13 | 121.4° | 120.0° |
| CAF | CAG | H14 | H15 | 117.4° | 120.1° |
| OAH | CAG | CAF | H12 | 62.1° | 60.0° |
| OAH | CAG | CAF | H13 | 58.9° | 60.0° |
| OAH | CAG | H14 | H15 | 117.4° | 120.0° |
| CAG | OAH | CAI | H16 | 180.0° | 60.0° |
| CAG | OAH | CAI | H17 | 60.0° | 60.0° |
| CAG | OAH | CAI | H18 | 60.0° | 180.0° |
| CAI | OAH | CAG | H14 | 144.5° | 60.0° |
| CAI | OAH | CAG | H15 | 97.2° | 60.0° |
| OAH | CAI | H16 | H17 | 120.0° | 120.0° |
| OAH | CAI | H16 | H18 | 120.0° | 120.0° |
| OAH | CAI | H17 | H18 | 120.0° | 120.0° |
| CAD | CAC | H2 | H3 | 124.2° | 122.2° |
| CAC | CAD | H5 | H6 | 134.2° | 123.3° |
| CAC | CAD | CAE | H7 | 59.3° | 155.8° |
| CAC | CAD | CAE | H8 | 178.6° | 81.1° |
| CAD | CAC | CAB | H11 | 62.9° | 118.1° |
| H2 | CAC | CAD | H5 | 173.0° | 144.7° |
| H2 | CAC | CAD | H6 | 55.9° | 21.4° |
| H2 | CAC | CAB | H11 | 178.7° | 0.7° |
| H3 | CAC | CAD | H5 | 63.9° | 22.5° |
| H3 | CAC | CAD | H6 | 67.1° | 100.8° |
| H3 | CAC | CAB | H11 | 55.6° | 122.9° |
| H5 | CAD | CAE | H7 | 173.7° | 37.5° |
| H5 | CAD | CAE | H8 | 66.9° | 160.6° |
| H6 | CAD | CAE | H7 | 55.2° | 85.8° |
| H6 | CAD | CAE | H8 | 64.2° | 37.3° |
| H7 | CAE | NAA | H9 | 49.2° | 37.2° |
| H8 | CAE | NAA | H9 | 70.1° | 160.3° |
| H9 | NAA | CAB | H11 | 147.3° | 145.5° |
| H11 | CAB | CAF | H12 | 64.9° | 66.2° |
| H11 | CAB | CAF | H13 | 56.0° | 173.8° |
| H12 | CAF | CAG | H14 | 177.1° | 180.0° |
| H12 | CAF | CAG | H15 | 58.8° | 60.0° |
| H13 | CAF | CAG | H14 | 62.0° | 60.0° |
| H13 | CAF | CAG | H15 | 179.7° | 180.0° |
| H16 | CAI | H17 | H18 | 120.0° | 120.0° |
