X54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| O04 | C02 | sing | 1.43Å | 1.39Å | |
| C02 | O03 | sing | 1.43Å | 1.40Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C02 | N05 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | 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 | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N05 | H18 | sing | 1.01Å | 1.00Å | |
| N10 | H20 | sing | 1.01Å | 1.00Å | |
| N14 | H22 | sing | 1.01Å | 1.00Å | |
| N14 | H23 | sing | 1.01Å | 1.00Å | |
| O03 | H25 | sing | 0.97Å | 0.95Å | |
| O04 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N14 | C13 | C12 | 111.0° | 109.4° |
| N14 | C13 | H1 | 109.1° | 109.4° |
| N14 | C13 | H2 | 109.1° | 109.5° |
| C13 | N14 | H22 | 109.5° | 111.0° |
| C13 | N14 | H23 | 109.5° | 111.0° |
| C13 | C12 | C11 | 118.4° | 109.5° |
| C12 | C13 | H1 | 109.1° | 109.5° |
| C12 | C13 | H2 | 109.1° | 109.5° |
| C13 | C12 | H16 | 107.2° | 109.5° |
| C13 | C12 | H17 | 107.2° | 109.5° |
| O04 | C02 | O03 | 108.9° | 109.4° |
| O04 | C02 | C01 | 106.8° | 109.5° |
| O04 | C02 | N05 | 112.8° | 109.5° |
| C02 | O04 | H26 | 109.5° | 113.9° |
| O03 | C02 | C01 | 107.4° | 109.5° |
| O03 | C02 | N05 | 111.3° | 109.4° |
| C02 | O03 | H25 | 109.5° | 113.9° |
| C01 | C02 | N05 | 109.3° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | N05 | C06 | 114.5° | 111.0° |
| C02 | N05 | H18 | 108.2° | 111.0° |
| C12 | C11 | N10 | 115.6° | 109.5° |
| C12 | C11 | H14 | 107.9° | 109.4° |
| C12 | C11 | H15 | 107.9° | 109.5° |
| C11 | C12 | H16 | 107.2° | 109.4° |
| C11 | C12 | H17 | 107.2° | 109.5° |
| N05 | C06 | C07 | 113.2° | 109.4° |
| N05 | C06 | H6 | 108.5° | 109.5° |
| N05 | C06 | H7 | 108.5° | 109.4° |
| C06 | N05 | H18 | 108.2° | 111.0° |
| C06 | C07 | C08 | 111.7° | 109.4° |
| C07 | C06 | H6 | 108.5° | 109.5° |
| C07 | C06 | H7 | 108.5° | 109.5° |
| C06 | C07 | H8 | 108.9° | 109.5° |
| C06 | C07 | H9 | 108.9° | 109.5° |
| C07 | C08 | C09 | 115.5° | 109.5° |
| C08 | C07 | H8 | 108.9° | 109.4° |
| C08 | C07 | H9 | 108.9° | 109.5° |
| C07 | C08 | H10 | 107.9° | 109.5° |
| C07 | C08 | H11 | 107.9° | 109.5° |
| C08 | C09 | N10 | 110.7° | 109.5° |
| C09 | C08 | H10 | 108.0° | 109.4° |
| C09 | C08 | H11 | 108.0° | 109.4° |
| C08 | C09 | H12 | 109.2° | 109.4° |
| C08 | C09 | H13 | 109.2° | 109.5° |
| C11 | N10 | C09 | 112.0° | 111.0° |
| N10 | C11 | H14 | 107.9° | 109.5° |
| N10 | C11 | H15 | 107.9° | 109.5° |
| C11 | N10 | H20 | 108.8° | 111.0° |
| N10 | C09 | H12 | 109.2° | 109.5° |
| N10 | C09 | H13 | 109.1° | 109.5° |
| C09 | N10 | H20 | 108.8° | 111.0° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.4° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H22 | N14 | H23 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N14 | C13 | C12 | H1 | 120.3° | 119.9° |
| N14 | C13 | C12 | H2 | 120.2° | 120.0° |
| N14 | C13 | C12 | C11 | 163.2° | 180.0° |
| N14 | C13 | H1 | H2 | 119.3° | 120.0° |
| N14 | C13 | C12 | H16 | 75.5° | 60.0° |
| N14 | C13 | C12 | H17 | 42.0° | 60.0° |
| C13 | N14 | H22 | H23 | 120.0° | 123.9° |
| C13 | C12 | C11 | H16 | 121.3° | 120.0° |
| C13 | C12 | C11 | H17 | 121.3° | 120.0° |
| C13 | C12 | C11 | N10 | 74.6° | 180.0° |
| C12 | C13 | H1 | H2 | 119.3° | 120.0° |
| C13 | C12 | C11 | H14 | 46.4° | 60.1° |
| C13 | C12 | C11 | H15 | 164.5° | 60.0° |
| C13 | C12 | H16 | H17 | 116.0° | 120.0° |
| C12 | C13 | N14 | H22 | 180.0° | 56.0° |
| C12 | C13 | N14 | H23 | 60.0° | 180.0° |
| O04 | C02 | O03 | C01 | 115.4° | 120.0° |
| O04 | C02 | O03 | N05 | 125.0° | 120.0° |
| O04 | C02 | C01 | N05 | 122.4° | 120.1° |
| O04 | C02 | N05 | C06 | 46.3° | 59.9° |
| O04 | C02 | C01 | H3 | 180.0° | 180.0° |
| O04 | C02 | C01 | H4 | 60.0° | 60.0° |
| O04 | C02 | C01 | H5 | 60.0° | 60.0° |
| O04 | C02 | N05 | H18 | 74.4° | 64.0° |
| O04 | C02 | O03 | H25 | 180.0° | 180.0° |
| O03 | C02 | C01 | N05 | 120.9° | 120.0° |
| O03 | C02 | N05 | C06 | 76.5° | 60.0° |
| O03 | C02 | C01 | H3 | 63.2° | 60.0° |
| O03 | C02 | C01 | H4 | 176.7° | 180.0° |
| O03 | C02 | C01 | H5 | 56.7° | 60.0° |
| O03 | C02 | N05 | H18 | 162.8° | 176.1° |
| O03 | C02 | O04 | H26 | 180.0° | 180.0° |
| C01 | C02 | N05 | C06 | 165.0° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | N05 | H18 | 44.3° | 56.1° |
| C01 | C02 | O03 | H25 | 64.6° | 59.9° |
| C01 | C02 | O04 | H26 | 64.2° | 60.0° |
| C02 | N05 | C06 | H18 | 120.7° | 123.9° |
| C02 | N05 | C06 | C07 | 174.4° | 180.0° |
| N05 | C02 | C01 | H3 | 57.7° | 60.0° |
| N05 | C02 | C01 | H4 | 62.4° | 60.0° |
| N05 | C02 | C01 | H5 | 177.6° | 180.0° |
| C02 | N05 | C06 | H6 | 53.9° | 60.0° |
| C02 | N05 | C06 | H7 | 65.0° | 60.1° |
| N05 | C02 | O03 | H25 | 55.0° | 60.1° |
| N05 | C02 | O04 | H26 | 55.9° | 60.0° |
| C12 | C11 | N10 | H14 | 120.9° | 119.9° |
| C12 | C11 | N10 | H15 | 120.9° | 120.0° |
| C12 | C11 | N10 | C09 | 171.1° | 180.0° |
| C11 | C12 | C13 | H1 | 43.0° | 60.0° |
| C11 | C12 | C13 | H2 | 76.5° | 60.1° |
| C12 | C11 | H14 | H15 | 117.2° | 120.0° |
| C11 | C12 | H16 | H17 | 115.9° | 120.0° |
| C12 | C11 | N10 | H20 | 50.7° | 56.1° |
| N05 | C06 | C07 | H6 | 120.5° | 120.0° |
| N05 | C06 | C07 | H7 | 120.6° | 119.9° |
| N05 | C06 | C07 | C08 | 168.5° | 180.0° |
| N05 | C06 | H6 | H7 | 118.3° | 120.0° |
| N05 | C06 | C07 | H8 | 48.2° | 60.0° |
| N05 | C06 | C07 | H9 | 71.2° | 60.0° |
| C06 | C07 | C08 | H8 | 120.4° | 120.0° |
| C06 | C07 | C08 | H9 | 120.3° | 120.0° |
| C06 | C07 | C08 | C09 | 163.7° | 180.0° |
| C07 | C06 | H6 | H7 | 118.3° | 120.0° |
| C06 | C07 | H8 | H9 | 119.0° | 120.0° |
| C06 | C07 | C08 | H10 | 42.9° | 60.1° |
| C06 | C07 | C08 | H11 | 75.4° | 60.0° |
| C07 | C06 | N05 | H18 | 64.8° | 56.1° |
| C07 | C08 | C09 | H10 | 120.9° | 120.0° |
| C07 | C08 | C09 | H11 | 120.9° | 120.1° |
| C07 | C08 | C09 | N10 | 150.0° | 180.0° |
| C08 | C07 | C06 | H6 | 71.0° | 60.0° |
| C08 | C07 | C06 | H7 | 47.9° | 60.1° |
| C08 | C07 | H8 | H9 | 118.9° | 120.0° |
| C07 | C08 | H10 | H11 | 117.2° | 120.1° |
| C07 | C08 | C09 | H12 | 29.8° | 60.0° |
| C07 | C08 | C09 | H13 | 89.9° | 60.0° |
| C08 | C09 | N10 | C11 | 118.1° | 180.0° |
| C08 | C09 | N10 | H12 | 120.2° | 120.0° |
| C08 | C09 | N10 | H13 | 120.2° | 120.0° |
| C09 | C08 | C07 | H8 | 75.9° | 60.0° |
| C09 | C08 | C07 | H9 | 43.4° | 60.0° |
| C09 | C08 | H10 | H11 | 117.3° | 120.0° |
| C08 | C09 | H12 | H13 | 119.4° | 120.0° |
| C08 | C09 | N10 | H20 | 121.6° | 56.0° |
| C11 | N10 | C09 | H20 | 120.3° | 124.0° |
| C11 | N10 | C09 | H12 | 121.8° | 60.0° |
| C11 | N10 | C09 | H13 | 2.1° | 60.0° |
| N10 | C11 | H14 | H15 | 117.2° | 120.0° |
| N10 | C11 | C12 | H16 | 164.2° | 60.0° |
| N10 | C11 | C12 | H17 | 46.7° | 60.0° |
| N10 | C09 | C08 | H10 | 89.2° | 60.0° |
| N10 | C09 | C08 | H11 | 29.1° | 59.9° |
| N10 | C09 | H12 | H13 | 119.4° | 120.0° |
| C09 | N10 | C11 | H14 | 68.0° | 60.0° |
| C09 | N10 | C11 | H15 | 50.1° | 60.0° |
| H1 | C13 | C12 | H16 | 164.3° | 59.9° |
| H1 | C13 | C12 | H17 | 78.3° | 180.0° |
| H1 | C13 | N14 | H22 | 59.7° | 63.9° |
| H1 | C13 | N14 | H23 | 60.3° | 60.1° |
| H2 | C13 | C12 | H16 | 44.7° | 180.0° |
| H2 | C13 | C12 | H17 | 162.2° | 60.0° |
| H2 | C13 | N14 | H22 | 59.8° | 176.0° |
| H2 | C13 | N14 | H23 | 179.8° | 60.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C06 | C07 | H8 | 168.7° | 60.0° |
| H6 | C06 | C07 | H9 | 49.4° | 180.0° |
| H6 | C06 | N05 | H18 | 174.7° | 63.9° |
| H7 | C06 | C07 | H8 | 72.4° | 180.0° |
| H7 | C06 | C07 | H9 | 168.2° | 59.9° |
| H7 | C06 | N05 | H18 | 55.8° | 176.1° |
| H8 | C07 | C08 | H10 | 163.2° | 179.9° |
| H8 | C07 | C08 | H11 | 45.0° | 60.0° |
| H9 | C07 | C08 | H10 | 77.5° | 60.0° |
| H9 | C07 | C08 | H11 | 164.3° | 180.0° |
| H10 | C08 | C09 | H12 | 150.6° | 180.0° |
| H10 | C08 | C09 | H13 | 31.0° | 60.0° |
| H11 | C08 | C09 | H12 | 91.1° | 60.1° |
| H11 | C08 | C09 | H13 | 149.3° | 180.0° |
| H12 | C09 | N10 | H20 | 1.4° | 64.0° |
| H13 | C09 | N10 | H20 | 118.2° | 176.0° |
| H14 | C11 | C12 | H16 | 74.9° | 180.0° |
| H14 | C11 | C12 | H17 | 167.7° | 60.0° |
| H14 | C11 | N10 | H20 | 171.6° | 176.0° |
| H15 | C11 | C12 | H16 | 43.2° | 60.0° |
| H15 | C11 | C12 | H17 | 74.2° | 180.0° |
| H15 | C11 | N10 | H20 | 70.2° | 64.0° |
