XSA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAR | BAQ | sing | 1.42Å | 1.61Å | |
| BAQ | OAS | sing | 1.42Å | 1.63Å | |
| BAQ | CAP | sing | 1.57Å | 1.48Å | |
| CAP | CAG | sing | 1.53Å | 1.55Å | |
| CAG | CAD | sing | 1.53Å | 1.56Å | |
| OAC | CAB | doub | 1.21Å | 1.25Å | |
| CAD | CAB | sing | 1.51Å | 1.55Å | |
| CAD | NAF | sing | 1.47Å | 1.49Å | |
| CAB | OAA | sing | 1.34Å | 1.24Å | |
| NAF | CAH | sing | 1.47Å | 1.48Å | |
| CAH | CAI | sing | 1.53Å | 1.54Å | |
| N3 | CAI | sing | 1.47Å | 1.49Å | |
| CAD | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| OAA | H4 | sing | 0.97Å | 0.95Å | |
| OAR | H5 | sing | 0.97Å | 0.95Å | |
| OAS | H6 | sing | 0.97Å | 0.95Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| NAF | H9 | sing | 1.01Å | 1.00Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAH | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAI | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAR | BAQ | OAS | 100.1° | 120.0° |
| OAR | BAQ | CAP | 105.5° | 120.0° |
| BAQ | OAR | H5 | 109.5° | 114.0° |
| OAS | BAQ | CAP | 111.2° | 120.0° |
| BAQ | OAS | H6 | 109.5° | 114.0° |
| BAQ | CAP | CAG | 112.2° | 109.5° |
| BAQ | CAP | H7 | 108.8° | 109.4° |
| BAQ | CAP | H8 | 108.8° | 109.5° |
| CAP | CAG | CAD | 111.5° | 109.4° |
| CAP | CAG | H2 | 109.0° | 109.4° |
| CAP | CAG | H3 | 108.9° | 109.5° |
| CAG | CAP | H7 | 108.8° | 109.5° |
| CAG | CAP | H8 | 108.8° | 109.5° |
| CAG | CAD | CAB | 113.1° | 109.5° |
| CAG | CAD | NAF | 115.2° | 109.4° |
| CAG | CAD | H1 | 106.5° | 109.5° |
| CAD | CAG | H2 | 109.0° | 109.5° |
| CAD | CAG | H3 | 109.0° | 109.5° |
| OAC | CAB | CAD | 118.6° | 120.0° |
| OAC | CAB | OAA | 124.6° | 120.0° |
| CAB | CAD | NAF | 107.6° | 109.4° |
| CAD | CAB | OAA | 116.7° | 119.9° |
| CAB | CAD | H1 | 106.6° | 109.5° |
| CAD | NAF | CAH | 119.0° | 111.0° |
| NAF | CAD | H1 | 107.3° | 109.4° |
| CAD | NAF | H9 | 107.0° | 111.0° |
| CAB | OAA | H4 | 109.5° | 117.0° |
| NAF | CAH | CAI | 110.0° | 109.5° |
| CAH | NAF | H9 | 107.0° | 111.0° |
| NAF | CAH | H11 | 109.4° | 109.4° |
| NAF | CAH | H12 | 109.4° | 109.5° |
| CAH | CAI | N3 | 111.4° | 109.5° |
| CAI | CAH | H11 | 109.3° | 109.5° |
| CAI | CAH | H12 | 109.3° | 109.5° |
| CAH | CAI | H13 | 109.0° | 109.4° |
| CAH | CAI | H14 | 109.0° | 109.5° |
| N3 | CAI | H13 | 109.0° | 109.5° |
| N3 | CAI | H14 | 109.0° | 109.5° |
| CAI | N3 | H15 | 109.5° | 111.0° |
| CAI | N3 | H16 | 109.5° | 111.0° |
| H2 | CAG | H3 | 109.5° | 109.5° |
| H7 | CAP | H8 | 109.4° | 109.5° |
| H11 | CAH | H12 | 109.5° | 109.4° |
| H13 | CAI | H14 | 109.5° | 109.5° |
| H15 | N3 | H16 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAR | BAQ | OAS | CAP | 111.1° | 180.0° |
| OAR | BAQ | CAP | CAG | 179.2° | 0.0° |
| OAR | BAQ | OAS | H6 | 180.0° | 0.0° |
| OAR | BAQ | CAP | H7 | 58.8° | 120.0° |
| OAR | BAQ | CAP | H8 | 60.4° | 119.9° |
| OAS | BAQ | CAP | CAG | 73.2° | 180.0° |
| OAS | BAQ | OAR | H5 | 180.0° | 179.9° |
| OAS | BAQ | CAP | H7 | 166.4° | 60.0° |
| OAS | BAQ | CAP | H8 | 47.2° | 60.0° |
| BAQ | CAP | CAG | H7 | 120.4° | 120.0° |
| BAQ | CAP | CAG | H8 | 120.4° | 120.0° |
| BAQ | CAP | CAG | CAD | 157.2° | 180.0° |
| BAQ | CAP | CAG | H2 | 82.5° | 60.0° |
| BAQ | CAP | CAG | H3 | 36.9° | 60.0° |
| CAP | BAQ | OAR | H5 | 64.5° | 0.1° |
| CAP | BAQ | OAS | H6 | 68.9° | 180.0° |
| BAQ | CAP | H7 | H8 | 118.7° | 120.0° |
| CAP | CAG | CAD | H2 | 120.3° | 119.9° |
| CAP | CAG | CAD | H3 | 120.3° | 120.0° |
| CAP | CAG | CAD | CAB | 169.2° | 175.0° |
| CAP | CAG | CAD | NAF | 66.4° | 65.0° |
| CAP | CAG | CAD | H1 | 52.4° | 55.0° |
| CAP | CAG | H2 | H3 | 119.0° | 120.0° |
| CAG | CAP | H7 | H8 | 118.7° | 120.0° |
| CAG | CAD | CAB | OAC | 83.3° | 119.9° |
| CAG | CAD | CAB | NAF | 128.4° | 120.0° |
| CAG | CAD | CAB | H1 | 116.8° | 120.1° |
| CAG | CAD | NAF | H1 | 118.4° | 120.0° |
| CAG | CAD | CAB | OAA | 99.1° | 60.0° |
| CAG | CAD | NAF | CAH | 21.5° | 155.0° |
| CAD | CAG | H2 | H3 | 119.1° | 120.1° |
| CAD | CAG | CAP | H7 | 36.8° | 60.1° |
| CAD | CAG | CAP | H8 | 82.3° | 60.0° |
| CAG | CAD | NAF | H9 | 142.9° | 31.1° |
| OAC | CAB | CAD | OAA | 177.5° | 180.0° |
| OAC | CAB | CAD | NAF | 148.2° | 0.0° |
| OAC | CAB | CAD | H1 | 33.4° | 120.0° |
| OAC | CAB | OAA | H4 | 0.0° | 0.0° |
| CAB | CAD | NAF | H1 | 114.3° | 120.0° |
| CAB | CAD | NAF | CAH | 105.7° | 85.0° |
| CAB | CAD | CAG | H2 | 70.5° | 55.1° |
| CAB | CAD | CAG | H3 | 48.9° | 65.0° |
| CAD | CAB | OAA | H4 | 177.4° | 180.0° |
| CAB | CAD | NAF | H9 | 15.6° | 151.0° |
| NAF | CAD | CAB | OAA | 29.3° | 180.0° |
| CAD | NAF | CAH | H9 | 121.4° | 124.0° |
| CAD | NAF | CAH | CAI | 176.7° | 180.0° |
| NAF | CAD | CAG | H2 | 53.9° | 175.0° |
| NAF | CAD | CAG | H3 | 173.3° | 55.0° |
| CAD | NAF | CAH | H11 | 63.2° | 60.0° |
| CAD | NAF | CAH | H12 | 56.7° | 60.0° |
| OAA | CAB | CAD | H1 | 144.1° | 60.0° |
| NAF | CAH | CAI | H11 | 120.1° | 120.0° |
| NAF | CAH | CAI | H12 | 120.1° | 120.0° |
| NAF | CAH | CAI | N3 | 89.7° | 180.0° |
| CAH | NAF | CAD | H1 | 139.9° | 35.0° |
| NAF | CAH | H11 | H12 | 119.8° | 120.0° |
| NAF | CAH | CAI | H13 | 150.0° | 60.0° |
| NAF | CAH | CAI | H14 | 30.6° | 60.0° |
| CAH | CAI | N3 | H13 | 120.3° | 120.0° |
| CAH | CAI | N3 | H14 | 120.3° | 120.0° |
| CAI | CAH | NAF | H9 | 55.4° | 56.0° |
| CAI | CAH | H11 | H12 | 119.7° | 120.1° |
| CAH | CAI | H13 | H14 | 119.1° | 120.0° |
| CAH | CAI | N3 | H15 | 180.0° | 56.0° |
| CAH | CAI | N3 | H16 | 60.0° | 180.0° |
| N3 | CAI | CAH | H11 | 30.4° | 60.0° |
| N3 | CAI | CAH | H12 | 150.3° | 60.0° |
| N3 | CAI | H13 | H14 | 119.1° | 120.0° |
| CAI | N3 | H15 | H16 | 120.0° | 124.0° |
| H1 | CAD | CAG | H2 | 172.7° | 65.0° |
| H1 | CAD | CAG | H3 | 67.9° | 175.0° |
| H1 | CAD | NAF | H9 | 98.7° | 89.0° |
| H2 | CAG | CAP | H7 | 157.1° | 180.0° |
| H2 | CAG | CAP | H8 | 38.0° | 60.0° |
| H3 | CAG | CAP | H7 | 83.5° | 59.9° |
| H3 | CAG | CAP | H8 | 157.4° | NaN° |
| H9 | NAF | CAH | H11 | 175.4° | 176.0° |
| H9 | NAF | CAH | H12 | 64.7° | 64.0° |
| H11 | CAH | CAI | H13 | 89.9° | 180.0° |
| H11 | CAH | CAI | H14 | 150.7° | 60.0° |
| H12 | CAH | CAI | H13 | 30.0° | 60.0° |
| H12 | CAH | CAI | H14 | 89.5° | 180.0° |
| H13 | CAI | N3 | H15 | 59.7° | 64.0° |
| H13 | CAI | N3 | H16 | 179.7° | 60.0° |
| H14 | CAI | N3 | H15 | 59.7° | 176.0° |
| H14 | CAI | N3 | H16 | 60.3° | 60.0° |
