6JA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5 | trip | 1.14Å | 1.15Å | |
| C5 | SE | sing | 1.96Å | 1.75Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| SE | C4 | sing | 1.96Å | 1.96Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C8 | sing | 1.52Å | 1.52Å | |
| C2 | C6 | sing | 1.52Å | 1.53Å | |
| C8 | N2 | sing | 1.35Å | 1.37Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | sing | 1.34Å | 1.37Å | |
| N1 | C7 | sing | 1.34Å | 1.37Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C5 | SE | 176.1° | 179.9° |
| C5 | SE | C4 | 98.0° | 101.0° |
| C | C1 | C2 | 115.8° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C | C1 | H6 | 107.9° | 109.5° |
| C | C1 | H7 | 107.9° | 109.5° |
| SE | C4 | C3 | 113.0° | 109.4° |
| SE | C4 | H10 | 108.6° | 109.5° |
| SE | C4 | H11 | 108.6° | 109.4° |
| C1 | C2 | C3 | 113.0° | 107.8° |
| C1 | C2 | C8 | 107.2° | 108.1° |
| C1 | C2 | C6 | 108.6° | 107.9° |
| C2 | C1 | H6 | 107.9° | 109.5° |
| C2 | C1 | H7 | 107.9° | 109.5° |
| C4 | C3 | C2 | 114.1° | 109.4° |
| C4 | C3 | H8 | 108.3° | 109.5° |
| C4 | C3 | H9 | 108.3° | 109.5° |
| C3 | C4 | H10 | 108.6° | 109.5° |
| C3 | C4 | H11 | 108.6° | 109.5° |
| O2 | C8 | C2 | 121.4° | 121.2° |
| O2 | C8 | N2 | 120.1° | 121.2° |
| C3 | C2 | C8 | 107.4° | 108.2° |
| C3 | C2 | C6 | 108.0° | 108.3° |
| C2 | C3 | H8 | 108.3° | 109.5° |
| C2 | C3 | H9 | 108.3° | 109.5° |
| C8 | C2 | C6 | 112.8° | 116.3° |
| C2 | C8 | N2 | 118.5° | 117.5° |
| C2 | C6 | O | 122.5° | 121.3° |
| C2 | C6 | N1 | 118.4° | 117.5° |
| C8 | N2 | C7 | 126.4° | 122.0° |
| C8 | N2 | H4 | 116.8° | 119.1° |
| O | C6 | N1 | 119.1° | 121.2° |
| C6 | N1 | C7 | 126.4° | 122.0° |
| C6 | N1 | H5 | 116.8° | 119.0° |
| N2 | C7 | N1 | 116.0° | 124.8° |
| N2 | C7 | O1 | 122.0° | 117.6° |
| C7 | N2 | H4 | 116.8° | 118.9° |
| N1 | C7 | O1 | 122.0° | 117.6° |
| C7 | N1 | H5 | 116.8° | 119.0° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | SE | C4 | 13.0° | 74.1° |
| C5 | SE | C4 | C3 | 83.6° | 180.0° |
| C5 | SE | C4 | H10 | 36.9° | 60.0° |
| C5 | SE | C4 | H11 | 155.9° | 60.0° |
| C | C1 | C2 | H6 | 120.9° | 120.1° |
| C | C1 | C2 | H7 | 120.9° | 120.0° |
| C | C1 | C2 | C3 | 54.9° | 176.7° |
| C | C1 | C2 | C8 | 63.2° | 60.0° |
| C | C1 | C2 | C6 | 174.7° | 66.5° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | H6 | H7 | 117.1° | 120.0° |
| SE | C4 | C3 | H10 | 120.5° | 120.0° |
| SE | C4 | C3 | H11 | 120.5° | 120.0° |
| SE | C4 | C3 | C2 | 25.6° | 180.0° |
| SE | C4 | C3 | H8 | 95.1° | 60.0° |
| SE | C4 | C3 | H9 | 146.2° | 60.0° |
| SE | C4 | H10 | H11 | 118.4° | 120.0° |
| C1 | C2 | C3 | C4 | 66.3° | 176.7° |
| C1 | C2 | C8 | O2 | 45.6° | 58.4° |
| C1 | C2 | C3 | C8 | 117.9° | 116.7° |
| C1 | C2 | C3 | C6 | 120.2° | 116.5° |
| C1 | C2 | C8 | C6 | 119.5° | 121.5° |
| C1 | C2 | C8 | N2 | 131.9° | 122.0° |
| C1 | C2 | C6 | O | 46.0° | 58.2° |
| C1 | C2 | C6 | N1 | 132.0° | 122.1° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H3 | 60.0° | 180.0° |
| C2 | C1 | H6 | H7 | 117.2° | 119.9° |
| C1 | C2 | C3 | H8 | 54.4° | 56.7° |
| C1 | C2 | C3 | H9 | 173.0° | 63.3° |
| C4 | C3 | C2 | H8 | 120.7° | 120.0° |
| C4 | C3 | C2 | H9 | 120.7° | 120.0° |
| C4 | C3 | C2 | C8 | 175.8° | 60.0° |
| C4 | C3 | C2 | C6 | 53.9° | 66.8° |
| C4 | C3 | H8 | H9 | 117.8° | 120.1° |
| C3 | C4 | H10 | H11 | 118.4° | 120.1° |
| O2 | C8 | C2 | C3 | 76.1° | 58.1° |
| O2 | C8 | C2 | N2 | 177.4° | 179.6° |
| O2 | C8 | C2 | C6 | 165.1° | 179.8° |
| O2 | C8 | N2 | C7 | 172.7° | 180.0° |
| O2 | C8 | N2 | H4 | 7.3° | 0.1° |
| C3 | C2 | C8 | C6 | 118.8° | 122.0° |
| C3 | C2 | C8 | N2 | 106.5° | 121.5° |
| C3 | C2 | C6 | O | 76.9° | 58.3° |
| C3 | C2 | C6 | N1 | 105.1° | 121.4° |
| C3 | C2 | C1 | H6 | 66.0° | 56.6° |
| C3 | C2 | C1 | H7 | 175.8° | 63.3° |
| C2 | C3 | H8 | H9 | 117.9° | 120.0° |
| C2 | C3 | C4 | H10 | 146.1° | 60.0° |
| C2 | C3 | C4 | H11 | 95.0° | 60.0° |
| C8 | C2 | C6 | O | 164.7° | 179.8° |
| C8 | C2 | C6 | N1 | 13.4° | 0.5° |
| C2 | C8 | N2 | C7 | 4.7° | 0.3° |
| C2 | C8 | N2 | H4 | 175.3° | 179.8° |
| C8 | C2 | C1 | H6 | 175.9° | 60.1° |
| C8 | C2 | C1 | H7 | 57.7° | 180.0° |
| C8 | C2 | C3 | H8 | 63.6° | 60.0° |
| C8 | C2 | C3 | H9 | 55.1° | 180.0° |
| C6 | C2 | C8 | N2 | 12.4° | 0.6° |
| C2 | C6 | O | N1 | 178.0° | 179.7° |
| C2 | C6 | N1 | C7 | 6.9° | 0.3° |
| C2 | C6 | N1 | H5 | 173.1° | 179.7° |
| C6 | C2 | C1 | H6 | 53.8° | 173.4° |
| C6 | C2 | C1 | H7 | 64.4° | 53.5° |
| C6 | C2 | C3 | H8 | 174.6° | 173.2° |
| C6 | C2 | C3 | H9 | 66.8° | 53.2° |
| C8 | N2 | C7 | H4 | 180.0° | 179.9° |
| C8 | N2 | C7 | N1 | 3.0° | 0.1° |
| C8 | N2 | C7 | O1 | 177.3° | 180.0° |
| O | C6 | N1 | C7 | 171.2° | 180.0° |
| O | C6 | N1 | H5 | 8.8° | 0.0° |
| C6 | N1 | C7 | N2 | 1.8° | 0.1° |
| C6 | N1 | C7 | H5 | 180.0° | 180.0° |
| C6 | N1 | C7 | O1 | 178.5° | 180.0° |
| N2 | C7 | N1 | O1 | 179.7° | 179.9° |
| N2 | C7 | N1 | H5 | 178.2° | 179.9° |
| N1 | C7 | N2 | H4 | 177.0° | 180.0° |
| O1 | C7 | N2 | H4 | 2.7° | 0.1° |
| O1 | C7 | N1 | H5 | 1.6° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | C1 | H6 | 59.1° | 60.1° |
| H1 | C | C1 | H7 | 59.1° | 180.0° |
| H2 | C | C1 | H6 | 60.9° | 180.0° |
| H2 | C | C1 | H7 | 179.1° | 60.0° |
| H3 | C | C1 | H6 | 179.1° | 60.0° |
| H3 | C | C1 | H7 | 60.9° | 59.9° |
| H8 | C3 | C4 | H10 | 25.4° | 180.0° |
| H8 | C3 | C4 | H11 | 144.3° | 59.9° |
| H9 | C3 | C4 | H10 | 93.2° | 59.9° |
| H9 | C3 | C4 | H11 | 25.7° | 180.0° |
