X5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | N04 | sing | 1.35Å | 1.46Å | |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | sing | 1.47Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| N04 | H12 | sing | 0.97Å | 1.00Å | |
| N09 | H13 | sing | 1.01Å | 1.00Å | |
| N09 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C01 | 119.9° | 120.0° |
| O03 | C02 | N04 | 120.8° | 120.0° |
| C01 | C02 | N04 | 119.3° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N04 | C05 | 120.8° | 120.0° |
| C02 | N04 | H12 | 119.5° | 120.0° |
| N04 | C05 | C06 | 110.9° | 109.5° |
| N04 | C05 | H4 | 109.1° | 109.4° |
| N04 | C05 | H5 | 109.1° | 109.5° |
| C05 | N04 | H12 | 119.6° | 120.0° |
| C05 | C06 | C07 | 108.2° | 109.4° |
| C06 | C05 | H4 | 109.1° | 109.4° |
| C06 | C05 | H5 | 109.1° | 109.5° |
| C05 | C06 | H6 | 109.8° | 109.5° |
| C05 | C06 | H7 | 109.8° | 109.4° |
| C06 | C07 | C08 | 114.0° | 109.4° |
| C07 | C06 | H6 | 109.8° | 109.5° |
| C07 | C06 | H7 | 109.8° | 109.5° |
| C06 | C07 | H8 | 108.4° | 109.5° |
| C06 | C07 | H9 | 108.3° | 109.5° |
| C07 | C08 | N09 | 108.0° | 109.5° |
| C08 | C07 | H8 | 108.3° | 109.4° |
| C08 | C07 | H9 | 108.4° | 109.5° |
| C07 | C08 | H10 | 109.8° | 109.4° |
| C07 | C08 | H11 | 109.8° | 109.5° |
| N09 | C08 | H10 | 109.8° | 109.5° |
| N09 | C08 | H11 | 109.8° | 109.5° |
| C08 | N09 | H13 | 109.5° | 111.0° |
| C08 | N09 | H14 | 109.5° | 111.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.4° | 109.5° |
| H10 | C08 | H11 | 109.4° | 109.5° |
| H13 | N09 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C01 | N04 | 179.3° | 180.0° |
| O03 | C02 | N04 | C05 | 0.3° | 0.0° |
| O03 | C02 | C01 | H1 | 0.0° | 180.0° |
| O03 | C02 | C01 | H2 | 120.0° | 60.0° |
| O03 | C02 | C01 | H3 | 120.0° | 60.0° |
| O03 | C02 | N04 | H12 | 179.7° | 179.9° |
| C01 | C02 | N04 | C05 | 179.6° | 179.9° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N04 | H12 | 0.4° | 0.0° |
| C02 | N04 | C05 | H12 | 180.0° | 179.9° |
| C02 | N04 | C05 | C06 | 176.9° | 180.0° |
| N04 | C02 | C01 | H1 | 179.3° | 0.0° |
| N04 | C02 | C01 | H2 | 59.3° | 120.0° |
| N04 | C02 | C01 | H3 | 60.7° | 120.0° |
| C02 | N04 | C05 | H4 | 62.9° | 60.1° |
| C02 | N04 | C05 | H5 | 56.7° | 59.9° |
| N04 | C05 | C06 | H4 | 120.2° | 119.9° |
| N04 | C05 | C06 | H5 | 120.2° | 120.1° |
| N04 | C05 | C06 | C07 | 165.5° | 179.9° |
| N04 | C05 | H4 | H5 | 119.3° | 120.0° |
| N04 | C05 | C06 | H6 | 45.7° | 59.9° |
| N04 | C05 | C06 | H7 | 74.6° | 60.1° |
| C05 | C06 | C07 | H6 | 119.8° | 120.0° |
| C05 | C06 | C07 | H7 | 119.8° | 120.0° |
| C05 | C06 | C07 | C08 | 166.0° | 180.0° |
| C06 | C05 | H4 | H5 | 119.4° | 120.0° |
| C05 | C06 | H6 | H7 | 120.5° | 120.0° |
| C05 | C06 | C07 | H8 | 45.4° | 60.0° |
| C05 | C06 | C07 | H9 | 73.3° | 60.0° |
| C06 | C05 | N04 | H12 | 3.1° | 0.1° |
| C06 | C07 | C08 | H8 | 120.7° | 120.0° |
| C06 | C07 | C08 | H9 | 120.7° | 120.0° |
| C06 | C07 | C08 | N09 | 172.1° | 180.0° |
| C07 | C06 | C05 | H4 | 74.3° | 60.0° |
| C07 | C06 | C05 | H5 | 45.3° | 60.0° |
| C07 | C06 | H6 | H7 | 120.6° | 120.1° |
| C06 | C07 | H8 | H9 | 117.9° | 120.1° |
| C06 | C07 | C08 | H10 | 52.3° | 60.0° |
| C06 | C07 | C08 | H11 | 68.1° | 60.0° |
| C07 | C08 | N09 | H10 | 119.8° | 119.9° |
| C07 | C08 | N09 | H11 | 119.8° | 120.1° |
| C08 | C07 | C06 | H6 | 74.1° | 60.1° |
| C08 | C07 | C06 | H7 | 46.2° | 60.0° |
| C08 | C07 | H8 | H9 | 117.9° | 120.0° |
| C07 | C08 | H10 | H11 | 120.7° | 120.0° |
| C07 | C08 | N09 | H13 | 180.0° | 180.0° |
| C07 | C08 | N09 | H14 | 60.0° | 56.1° |
| N09 | C08 | C07 | H8 | 67.2° | 60.0° |
| N09 | C08 | C07 | H9 | 51.4° | 60.0° |
| N09 | C08 | H10 | H11 | 120.6° | 120.1° |
| C08 | N09 | H13 | H14 | 120.0° | 123.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H6 | 165.9° | 60.0° |
| H4 | C05 | C06 | H7 | 45.6° | 180.0° |
| H4 | C05 | N04 | H12 | 117.1° | 120.1° |
| H5 | C05 | C06 | H6 | 74.5° | 180.0° |
| H5 | C05 | C06 | H7 | 165.1° | 60.0° |
| H5 | C05 | N04 | H12 | 123.3° | 120.0° |
| H6 | C06 | C07 | H8 | 165.2° | 180.0° |
| H6 | C06 | C07 | H9 | 46.6° | 59.9° |
| H7 | C06 | C07 | H8 | 74.4° | 59.9° |
| H7 | C06 | C07 | H9 | 166.9° | NaN° |
| H8 | C07 | C08 | H10 | 173.0° | 180.0° |
| H8 | C07 | C08 | H11 | 52.6° | 60.0° |
| H9 | C07 | C08 | H10 | 68.4° | 60.0° |
| H9 | C07 | C08 | H11 | 171.2° | 180.0° |
| H10 | C08 | N09 | H13 | 60.2° | 60.1° |
| H10 | C08 | N09 | H14 | 179.8° | 176.1° |
| H11 | C08 | N09 | H13 | 60.2° | 59.9° |
| H11 | C08 | N09 | H14 | 59.8° | 63.9° |
