4JU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.47Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C7 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C6 | 106.6° | 109.5° |
| N1 | C5 | C4 | 111.6° | 109.5° |
| C5 | N1 | H1 | 109.5° | 111.0° |
| C5 | N1 | H2 | 109.5° | 111.0° |
| N1 | C5 | H4 | 110.0° | 109.4° |
| C5 | C6 | C7 | 110.4° | 109.4° |
| C6 | C5 | C4 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.9° | 109.5° |
| C5 | C6 | H5 | 109.2° | 109.5° |
| C5 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | C2 | 111.3° | 109.5° |
| C7 | C6 | H5 | 109.2° | 109.5° |
| C7 | C6 | H6 | 109.2° | 109.5° |
| C6 | C7 | H15 | 109.0° | 109.5° |
| C6 | C7 | H16 | 109.0° | 109.4° |
| C5 | C4 | C3 | 114.4° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| C5 | C4 | H7 | 108.2° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.5° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C3 | C4 | H7 | 108.2° | 109.4° |
| C3 | C4 | H8 | 108.2° | 109.4° |
| C4 | C3 | H9 | 108.6° | 109.5° |
| C4 | C3 | H10 | 108.6° | 109.5° |
| C7 | C2 | C3 | 107.9° | 109.5° |
| C7 | C2 | C1 | 105.3° | 109.5° |
| C7 | C2 | H11 | 110.8° | 109.5° |
| C2 | C7 | H15 | 109.0° | 109.5° |
| C2 | C7 | H16 | 109.0° | 109.5° |
| C3 | C2 | C1 | 110.8° | 109.5° |
| C2 | C3 | H9 | 108.6° | 109.5° |
| C2 | C3 | H10 | 108.6° | 109.4° |
| C3 | C2 | H11 | 111.1° | 109.4° |
| C1 | C2 | H11 | 110.8° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | C4 | 120.7° | 120.0° |
| N1 | C5 | C6 | H4 | 119.1° | 119.9° |
| N1 | C5 | C6 | C7 | 175.8° | 180.0° |
| N1 | C5 | C4 | H4 | 121.9° | 120.0° |
| N1 | C5 | C4 | C3 | 168.5° | 180.0° |
| C5 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C5 | C6 | H5 | 64.1° | 60.0° |
| N1 | C5 | C6 | H6 | 55.7° | 60.0° |
| N1 | C5 | C4 | H7 | 47.8° | 60.0° |
| N1 | C5 | C4 | H8 | 70.8° | 60.0° |
| C5 | C6 | C7 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | H6 | 120.1° | 120.0° |
| C6 | C5 | C4 | H4 | 120.4° | 120.1° |
| C6 | C5 | C4 | C3 | 50.8° | 60.0° |
| C5 | C6 | C7 | C2 | 62.4° | 60.0° |
| C6 | C5 | N1 | H1 | 180.0° | 180.0° |
| C6 | C5 | N1 | H2 | 60.0° | 56.1° |
| C5 | C6 | H5 | H6 | 119.6° | 120.0° |
| C6 | C5 | C4 | H7 | 69.9° | 59.9° |
| C6 | C5 | C4 | H8 | 171.6° | 180.0° |
| C5 | C6 | C7 | H15 | 57.9° | 60.0° |
| C5 | C6 | C7 | H16 | 177.3° | 180.0° |
| C7 | C6 | C5 | C4 | 55.1° | 60.0° |
| C6 | C7 | C2 | H15 | 120.3° | 120.1° |
| C6 | C7 | C2 | H16 | 120.3° | 119.9° |
| C6 | C7 | C2 | C3 | 59.8° | 60.0° |
| C6 | C7 | C2 | C1 | 178.1° | 180.0° |
| C7 | C6 | C5 | H4 | 65.0° | 60.0° |
| C7 | C6 | H5 | H6 | 119.6° | 120.0° |
| C6 | C7 | C2 | H11 | 62.1° | 59.9° |
| C6 | C7 | H15 | H16 | 119.2° | 120.0° |
| C5 | C4 | C3 | H7 | 120.7° | 120.0° |
| C5 | C4 | C3 | H8 | 120.7° | 120.0° |
| C5 | C4 | C3 | C2 | 51.6° | 60.0° |
| C4 | C5 | N1 | H1 | 60.8° | 60.0° |
| C4 | C5 | N1 | H2 | 59.2° | 63.9° |
| C4 | C5 | C6 | H5 | 175.2° | 180.0° |
| C4 | C5 | C6 | H6 | 65.0° | 60.0° |
| C5 | C4 | H7 | H8 | 117.7° | 120.1° |
| C5 | C4 | C3 | H9 | 172.2° | 180.0° |
| C5 | C4 | C3 | H10 | 68.9° | 60.0° |
| C4 | C3 | C2 | C7 | 54.1° | 60.0° |
| C4 | C3 | C2 | H9 | 120.5° | 120.0° |
| C4 | C3 | C2 | H10 | 120.5° | 120.0° |
| C4 | C3 | C2 | C1 | 168.9° | 180.0° |
| C3 | C4 | C5 | H4 | 69.6° | 60.0° |
| C3 | C4 | H7 | H8 | 117.7° | 119.9° |
| C4 | C3 | H9 | H10 | 118.3° | 120.0° |
| C4 | C3 | C2 | H11 | 67.5° | 60.0° |
| C7 | C2 | C3 | C1 | 114.8° | 120.0° |
| C7 | C2 | C3 | H11 | 121.6° | 120.0° |
| C7 | C2 | C1 | H11 | 119.8° | 120.0° |
| C2 | C7 | C6 | H5 | 177.5° | 180.0° |
| C2 | C7 | C6 | H6 | 57.7° | 59.9° |
| C7 | C2 | C3 | H9 | 174.6° | 180.0° |
| C7 | C2 | C3 | H10 | 66.4° | 60.0° |
| C7 | C2 | C1 | H12 | 180.0° | 60.0° |
| C7 | C2 | C1 | H13 | 60.0° | 180.0° |
| C7 | C2 | C1 | H14 | 60.0° | 60.0° |
| C2 | C7 | H15 | H16 | 119.2° | 120.0° |
| C3 | C2 | C1 | H11 | 123.8° | 119.9° |
| C2 | C3 | C4 | H7 | 69.1° | 60.1° |
| C2 | C3 | C4 | H8 | 172.3° | 180.0° |
| C2 | C3 | H9 | H10 | 118.4° | 120.0° |
| C3 | C2 | C1 | H12 | 63.6° | 180.0° |
| C3 | C2 | C1 | H13 | 56.4° | 60.0° |
| C3 | C2 | C1 | H14 | 176.4° | 60.1° |
| C3 | C2 | C7 | H15 | 60.5° | 60.0° |
| C3 | C2 | C7 | H16 | 180.0° | 180.0° |
| C1 | C2 | C3 | H9 | 70.6° | 60.0° |
| C1 | C2 | C3 | H10 | 48.4° | 60.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 119.9° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | C7 | H15 | 57.8° | 60.0° |
| C1 | C2 | C7 | H16 | 61.6° | 60.0° |
| H1 | N1 | C5 | H4 | 60.9° | 60.0° |
| H2 | N1 | C5 | H4 | 179.1° | 176.0° |
| H4 | C5 | C6 | H5 | 55.1° | 59.9° |
| H4 | C5 | C6 | H6 | 174.8° | 180.0° |
| H4 | C5 | C4 | H7 | 169.7° | 180.0° |
| H4 | C5 | C4 | H8 | 51.2° | 59.9° |
| H5 | C6 | C7 | H15 | 62.3° | 60.0° |
| H5 | C6 | C7 | H16 | 57.2° | 60.0° |
| H6 | C6 | C7 | H15 | 178.0° | 180.0° |
| H6 | C6 | C7 | H16 | 62.5° | 60.0° |
| H7 | C4 | C3 | H9 | 51.4° | 60.0° |
| H7 | C4 | C3 | H10 | 170.3° | 180.0° |
| H8 | C4 | C3 | H9 | 67.1° | 60.0° |
| H8 | C4 | C3 | H10 | 51.8° | 60.0° |
| H9 | C3 | C2 | H11 | 53.0° | 60.0° |
| H10 | C3 | C2 | H11 | 171.9° | 180.0° |
| H11 | C2 | C1 | H12 | 60.2° | 60.0° |
| H11 | C2 | C1 | H13 | 179.8° | 60.0° |
| H11 | C2 | C1 | H14 | 59.8° | 180.0° |
| H11 | C2 | C7 | H15 | 177.7° | 180.0° |
| H11 | C2 | C7 | H16 | 58.2° | 60.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
