X51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C02 | sing | 1.43Å | 1.40Å | |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | N05 | sing | 1.47Å | 1.46Å | |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | 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 | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| N05 | H12 | sing | 1.01Å | 1.00Å | |
| N10 | H14 | sing | 1.01Å | 1.00Å | |
| N10 | H15 | sing | 1.01Å | 1.00Å | |
| O03 | H17 | sing | 0.97Å | 0.95Å | |
| O04 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C02 | O03 | 109.9° | 109.4° |
| O04 | C02 | C01 | 107.4° | 109.5° |
| O04 | C02 | N05 | 113.7° | 109.5° |
| C02 | O04 | H18 | 109.5° | 114.1° |
| O03 | C02 | C01 | 109.2° | 109.5° |
| O03 | C02 | N05 | 106.9° | 109.4° |
| C02 | O03 | H17 | 109.5° | 114.0° |
| C01 | C02 | N05 | 109.6° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N05 | C06 | 114.7° | 111.0° |
| C02 | N05 | H12 | 108.1° | 110.9° |
| N05 | C06 | C07 | 110.7° | 109.5° |
| N05 | C06 | H4 | 109.2° | 109.4° |
| N05 | C06 | H5 | 109.2° | 109.5° |
| C06 | N05 | H12 | 108.2° | 111.0° |
| C06 | C07 | C08 | 111.9° | 109.5° |
| C07 | C06 | H4 | 109.2° | 109.5° |
| C07 | C06 | H5 | 109.2° | 109.5° |
| C06 | C07 | H6 | 108.8° | 109.5° |
| C06 | C07 | H7 | 108.8° | 109.5° |
| C07 | C08 | C09 | 113.0° | 109.5° |
| C08 | C07 | H6 | 108.9° | 109.4° |
| C08 | C07 | H7 | 108.9° | 109.5° |
| C07 | C08 | H8 | 108.6° | 109.5° |
| C07 | C08 | H9 | 108.6° | 109.5° |
| C08 | C09 | N10 | 109.9° | 109.5° |
| C09 | C08 | H8 | 108.6° | 109.5° |
| C09 | C08 | H9 | 108.6° | 109.5° |
| C08 | C09 | H10 | 109.4° | 109.4° |
| C08 | C09 | H11 | 109.3° | 109.5° |
| N10 | C09 | H10 | 109.4° | 109.5° |
| N10 | C09 | H11 | 109.4° | 109.5° |
| C09 | N10 | H14 | 109.5° | 111.0° |
| C09 | N10 | H15 | 109.4° | 110.9° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.4° |
| H10 | C09 | H11 | 109.5° | 109.5° |
| H14 | N10 | H15 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C02 | O03 | C01 | 117.6° | 120.0° |
| O04 | C02 | O03 | N05 | 123.8° | 120.0° |
| O04 | C02 | C01 | N05 | 124.0° | 120.1° |
| O04 | C02 | N05 | C06 | 16.0° | 59.9° |
| O04 | C02 | C01 | H1 | 180.0° | 180.0° |
| O04 | C02 | C01 | H2 | 60.0° | 60.1° |
| O04 | C02 | C01 | H3 | 60.0° | 60.0° |
| O04 | C02 | N05 | H12 | 104.8° | 64.0° |
| O04 | C02 | O03 | H17 | 180.0° | 60.0° |
| O03 | C02 | C01 | N05 | 116.8° | 120.0° |
| O03 | C02 | N05 | C06 | 105.5° | 60.0° |
| O03 | C02 | C01 | H1 | 60.8° | 60.1° |
| O03 | C02 | C01 | H2 | 179.2° | 180.0° |
| O03 | C02 | C01 | H3 | 59.2° | 60.0° |
| O03 | C02 | N05 | H12 | 133.8° | 176.0° |
| O03 | C02 | O04 | H18 | 180.0° | 60.0° |
| C01 | C02 | N05 | C06 | 136.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | N05 | H12 | 15.5° | 56.0° |
| C01 | C02 | O03 | H17 | 62.4° | 180.0° |
| C01 | C02 | O04 | H18 | 61.3° | 59.9° |
| C02 | N05 | C06 | H12 | 120.8° | 123.9° |
| C02 | N05 | C06 | C07 | 166.1° | 180.0° |
| N05 | C02 | C01 | H1 | 56.0° | 59.9° |
| N05 | C02 | C01 | H2 | 64.0° | 60.0° |
| N05 | C02 | C01 | H3 | 176.0° | 180.0° |
| C02 | N05 | C06 | H4 | 45.9° | 59.9° |
| C02 | N05 | C06 | H5 | 73.8° | 60.0° |
| N05 | C02 | O03 | H17 | 56.2° | 60.0° |
| N05 | C02 | O04 | H18 | 60.2° | 180.0° |
| N05 | C06 | C07 | H4 | 120.2° | 120.0° |
| N05 | C06 | C07 | H5 | 120.2° | 120.0° |
| N05 | C06 | C07 | C08 | 179.7° | 180.0° |
| N05 | C06 | H4 | H5 | 119.5° | 120.0° |
| N05 | C06 | C07 | H6 | 59.3° | 60.0° |
| N05 | C06 | C07 | H7 | 60.0° | 60.0° |
| C06 | C07 | C08 | H6 | 120.4° | 120.0° |
| C06 | C07 | C08 | H7 | 120.3° | 120.0° |
| C06 | C07 | C08 | C09 | 175.0° | 180.0° |
| C07 | C06 | H4 | H5 | 119.4° | 120.0° |
| C06 | C07 | H6 | H7 | 118.9° | 120.0° |
| C06 | C07 | C08 | H8 | 54.5° | 60.0° |
| C06 | C07 | C08 | H9 | 64.5° | 60.0° |
| C07 | C06 | N05 | H12 | 73.2° | 56.1° |
| C07 | C08 | C09 | H8 | 120.5° | 120.0° |
| C07 | C08 | C09 | H9 | 120.5° | 120.0° |
| C07 | C08 | C09 | N10 | 175.6° | 180.0° |
| C08 | C07 | C06 | H4 | 60.1° | 60.0° |
| C08 | C07 | C06 | H5 | 59.5° | 60.0° |
| C08 | C07 | H6 | H7 | 118.9° | 120.0° |
| C07 | C08 | H8 | H9 | 118.4° | 120.0° |
| C07 | C08 | C09 | H10 | 55.6° | 60.0° |
| C07 | C08 | C09 | H11 | 64.3° | 60.0° |
| C08 | C09 | N10 | H10 | 120.0° | 119.9° |
| C08 | C09 | N10 | H11 | 120.0° | 120.0° |
| C09 | C08 | C07 | H6 | 64.7° | 60.0° |
| C09 | C08 | C07 | H7 | 54.6° | 60.0° |
| C09 | C08 | H8 | H9 | 118.4° | 120.0° |
| C08 | C09 | H10 | H11 | 119.8° | 120.0° |
| C08 | C09 | N10 | H14 | 180.0° | 56.0° |
| C08 | C09 | N10 | H15 | 60.0° | 180.0° |
| N10 | C09 | C08 | H8 | 63.9° | 60.0° |
| N10 | C09 | C08 | H9 | 55.1° | 60.0° |
| N10 | C09 | H10 | H11 | 119.8° | 120.1° |
| C09 | N10 | H14 | H15 | 120.0° | 123.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C06 | C07 | H6 | 179.5° | 59.9° |
| H4 | C06 | C07 | H7 | 60.2° | 180.0° |
| H4 | C06 | N05 | H12 | 166.7° | 64.0° |
| H5 | C06 | C07 | H6 | 60.9° | 180.0° |
| H5 | C06 | C07 | H7 | 179.9° | 60.0° |
| H5 | C06 | N05 | H12 | 47.0° | 176.1° |
| H6 | C07 | C08 | H8 | 174.8° | 180.0° |
| H6 | C07 | C08 | H9 | 55.9° | 60.0° |
| H7 | C07 | C08 | H8 | 65.9° | 60.0° |
| H7 | C07 | C08 | H9 | 175.2° | 180.0° |
| H8 | C08 | C09 | H10 | 176.1° | 180.0° |
| H8 | C08 | C09 | H11 | 56.2° | 60.0° |
| H9 | C08 | C09 | H10 | 65.0° | 60.0° |
| H9 | C08 | C09 | H11 | 175.1° | 180.0° |
| H10 | C09 | N10 | H14 | 60.0° | 63.9° |
| H10 | C09 | N10 | H15 | 180.0° | 60.1° |
| H11 | C09 | N10 | H14 | 59.9° | 176.0° |
| H11 | C09 | N10 | H15 | 60.0° | 60.0° |
