TBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | doub | 1.22Å | 1.22Å | |
| C | C4 | sing | 1.54Å | 1.51Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | N | sing | 1.46Å | 1.46Å | |
| C5 | N | sing | 1.35Å | 1.36Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| O1 | C10 | sing | 1.44Å | 1.43Å | |
| O1 | C7 | sing | 1.44Å | 1.43Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | N | 122.4° | 120.0° |
| O | C5 | N1 | 120.8° | 120.0° |
| C4 | C | C1 | 105.1° | 104.2° |
| C | C4 | C3 | 104.3° | 106.6° |
| C | C4 | H1 | 110.8° | 110.0° |
| C | C4 | H2 | 110.7° | 110.1° |
| C4 | C | H19 | 110.5° | 110.6° |
| C4 | C | H20 | 110.6° | 110.5° |
| C | C1 | C2 | 105.2° | 102.7° |
| C | C1 | H17 | 110.5° | 110.7° |
| C | C1 | H18 | 110.5° | 110.9° |
| C1 | C | H19 | 110.6° | 110.4° |
| C1 | C | H20 | 110.5° | 110.5° |
| C4 | C3 | C2 | 99.6° | 106.6° |
| C4 | C3 | N | 112.1° | 110.0° |
| C3 | C4 | H1 | 110.7° | 110.1° |
| C3 | C4 | H2 | 110.8° | 110.0° |
| C4 | C3 | H14 | 110.0° | 110.1° |
| C1 | C2 | C3 | 103.9° | 104.2° |
| C1 | C2 | H15 | 110.8° | 110.5° |
| C1 | C2 | H16 | 110.8° | 110.6° |
| C2 | C1 | H17 | 110.6° | 110.8° |
| C2 | C1 | H18 | 110.5° | 110.8° |
| C2 | C3 | N | 113.6° | 110.0° |
| C2 | C3 | H14 | 110.2° | 110.0° |
| C3 | C2 | H15 | 110.8° | 110.5° |
| C3 | C2 | H16 | 110.8° | 110.5° |
| C3 | N | C5 | 122.7° | 120.0° |
| C3 | N | H13 | 118.7° | 120.0° |
| N | C3 | H14 | 110.8° | 110.0° |
| N | C5 | N1 | 116.7° | 120.1° |
| C5 | N | H13 | 118.7° | 119.9° |
| C5 | N1 | C6 | 119.7° | 120.0° |
| C5 | N1 | H5 | 120.1° | 120.0° |
| N1 | C6 | C7 | 118.5° | 109.5° |
| N1 | C6 | H3 | 107.2° | 109.5° |
| N1 | C6 | H4 | 107.2° | 109.5° |
| C6 | N1 | H5 | 120.2° | 120.0° |
| C6 | C7 | O1 | 107.4° | 109.9° |
| C6 | C7 | C8 | 114.9° | 109.9° |
| C7 | C6 | H3 | 107.2° | 109.4° |
| C7 | C6 | H4 | 107.2° | 109.5° |
| C6 | C7 | H6 | 109.3° | 109.9° |
| C10 | O1 | C7 | 106.9° | 107.0° |
| O1 | C10 | C9 | 105.8° | 103.5° |
| O1 | C10 | H11 | 110.4° | 110.6° |
| O1 | C10 | H12 | 110.3° | 110.7° |
| O1 | C7 | C8 | 105.3° | 107.3° |
| O1 | C7 | H6 | 110.5° | 110.0° |
| C10 | C9 | C8 | 103.6° | 102.1° |
| C10 | C9 | H9 | 110.9° | 110.9° |
| C10 | C9 | H10 | 110.9° | 111.0° |
| C9 | C10 | H11 | 110.4° | 110.6° |
| C9 | C10 | H12 | 110.4° | 110.6° |
| C7 | C8 | C9 | 106.1° | 104.2° |
| C8 | C7 | H6 | 109.3° | 109.9° |
| C7 | C8 | H7 | 110.3° | 110.5° |
| C7 | C8 | H8 | 110.3° | 110.5° |
| C9 | C8 | H7 | 110.3° | 110.5° |
| C9 | C8 | H8 | 110.3° | 110.6° |
| C8 | C9 | H9 | 110.9° | 110.9° |
| C8 | C9 | H10 | 110.9° | 110.9° |
| H1 | C4 | H2 | 109.5° | 110.0° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 110.4° |
| H9 | C9 | H10 | 109.5° | 110.8° |
| H11 | C10 | H12 | 109.5° | 110.5° |
| H15 | C2 | H16 | 109.5° | 110.4° |
| H17 | C1 | H18 | 109.5° | 110.6° |
| H19 | C | H20 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | N | C3 | 1.4° | 0.0° |
| O | C5 | N | N1 | 179.2° | 180.0° |
| O | C5 | N1 | C6 | 6.5° | 0.0° |
| O | C5 | N1 | H5 | 173.5° | 180.0° |
| O | C5 | N | H13 | 178.6° | 179.9° |
| C4 | C | C1 | H19 | 119.3° | 118.7° |
| C4 | C | C1 | H20 | 119.3° | 118.7° |
| C | C4 | C3 | H1 | 119.2° | 119.3° |
| C | C4 | C3 | H2 | 119.2° | 119.4° |
| C4 | C | C1 | C2 | 0.2° | 37.9° |
| C | C4 | C3 | C2 | 44.5° | 0.0° |
| C | C4 | C3 | N | 164.9° | 119.3° |
| C | C4 | H1 | H2 | 122.4° | 121.4° |
| C | C4 | C3 | H14 | 71.3° | 119.3° |
| C4 | C | C1 | H17 | 119.1° | 80.4° |
| C4 | C | C1 | H18 | 119.5° | 156.4° |
| C4 | C | H19 | H20 | 122.0° | 122.7° |
| C1 | C | C4 | C3 | 27.6° | 23.6° |
| C | C1 | C2 | H17 | 119.3° | 118.3° |
| C | C1 | C2 | H18 | 119.3° | 118.5° |
| C | C1 | C2 | C3 | 28.2° | 37.9° |
| C1 | C | C4 | H1 | 91.5° | 142.9° |
| C1 | C | C4 | H2 | 146.8° | 95.7° |
| C | C1 | C2 | H15 | 147.4° | 156.6° |
| C | C1 | C2 | H16 | 90.9° | 80.8° |
| C | C1 | H17 | H18 | 122.0° | 123.4° |
| C1 | C | H19 | H20 | 122.0° | 122.5° |
| C4 | C3 | C2 | C1 | 44.4° | 23.6° |
| C4 | C3 | C2 | N | 119.4° | 119.3° |
| C4 | C3 | C2 | H14 | 115.6° | 119.3° |
| C4 | C3 | N | H14 | 123.4° | 121.4° |
| C4 | C3 | N | C5 | 131.4° | 155.0° |
| C3 | C4 | H1 | H2 | 122.4° | 121.4° |
| C4 | C3 | N | H13 | 48.6° | 25.1° |
| C4 | C3 | C2 | H15 | 163.5° | 142.3° |
| C4 | C3 | C2 | H16 | 74.7° | 95.2° |
| C3 | C4 | C | H19 | 91.7° | 95.0° |
| C3 | C4 | C | H20 | 146.9° | 142.3° |
| C1 | C2 | C3 | H15 | 119.1° | 118.7° |
| C1 | C2 | C3 | H16 | 119.1° | 118.8° |
| C1 | C2 | C3 | N | 163.8° | 95.7° |
| C1 | C2 | C3 | H14 | 71.2° | 142.9° |
| C1 | C2 | H15 | H16 | 122.6° | 122.6° |
| C2 | C1 | H17 | H18 | 122.0° | 123.3° |
| C2 | C1 | C | H19 | 119.6° | 80.8° |
| C2 | C1 | C | H20 | 119.1° | 156.7° |
| C2 | C3 | N | H14 | 124.7° | 121.4° |
| C2 | C3 | N | C5 | 116.7° | 87.8° |
| C2 | C3 | C4 | H1 | 74.7° | 119.3° |
| C2 | C3 | C4 | H2 | 163.6° | 119.4° |
| C2 | C3 | N | H13 | 63.3° | 92.1° |
| C3 | C2 | H15 | H16 | 122.6° | 122.6° |
| C3 | C2 | C1 | H17 | 91.1° | 80.4° |
| C3 | C2 | C1 | H18 | 147.5° | 156.4° |
| C3 | N | C5 | H13 | 180.0° | 179.9° |
| C3 | N | C5 | N1 | 179.4° | 180.0° |
| N | C3 | C4 | H1 | 45.7° | 121.4° |
| N | C3 | C4 | H2 | 75.9° | 0.1° |
| N | C3 | C2 | H15 | 77.1° | 23.0° |
| N | C3 | C2 | H16 | 44.6° | 145.5° |
| N | C5 | N1 | C6 | 174.3° | 180.0° |
| N | C5 | N1 | H5 | 5.7° | 0.0° |
| C5 | N | C3 | H14 | 8.0° | 33.6° |
| C5 | N1 | C6 | H5 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 159.8° | 180.0° |
| C5 | N1 | C6 | H3 | 78.9° | 60.0° |
| C5 | N1 | C6 | H4 | 38.5° | 60.0° |
| N1 | C5 | N | H13 | 0.6° | 0.1° |
| N1 | C6 | C7 | H3 | 121.3° | 120.0° |
| N1 | C6 | C7 | H4 | 121.3° | 120.0° |
| N1 | C6 | C7 | O1 | 150.0° | 62.2° |
| N1 | C6 | C7 | C8 | 33.3° | 180.0° |
| N1 | C6 | H3 | H4 | 115.9° | 120.0° |
| N1 | C6 | C7 | H6 | 90.0° | 58.9° |
| C6 | C7 | O1 | C10 | 90.9° | 145.9° |
| C6 | C7 | O1 | C8 | 122.9° | 119.4° |
| C6 | C7 | O1 | H6 | 119.2° | 121.1° |
| C6 | C7 | C8 | H6 | 123.3° | 121.1° |
| C6 | C7 | C8 | C9 | 102.8° | 121.4° |
| C7 | C6 | H3 | H4 | 115.9° | 120.0° |
| C7 | C6 | N1 | H5 | 20.2° | 0.0° |
| C6 | C7 | C8 | H7 | 137.7° | 119.9° |
| C6 | C7 | C8 | H8 | 16.7° | 2.6° |
| O1 | C10 | C9 | H11 | 119.4° | 118.5° |
| O1 | C10 | C9 | H12 | 119.4° | 118.6° |
| C10 | O1 | C7 | C8 | 32.0° | 26.5° |
| O1 | C10 | C9 | C8 | 25.3° | 37.0° |
| C10 | O1 | C7 | H6 | 149.9° | 93.0° |
| O1 | C10 | C9 | H9 | 144.4° | 155.2° |
| O1 | C10 | C9 | H10 | 93.7° | 81.2° |
| O1 | C10 | H11 | H12 | 121.6° | 123.0° |
| C7 | O1 | C10 | C9 | 36.4° | 40.1° |
| O1 | C7 | C8 | H6 | 118.7° | 119.6° |
| O1 | C7 | C8 | C9 | 15.2° | 2.0° |
| O1 | C7 | C6 | H3 | 28.8° | 177.8° |
| O1 | C7 | C6 | H4 | 88.7° | 57.8° |
| O1 | C7 | C8 | H7 | 104.3° | 120.7° |
| O1 | C7 | C8 | H8 | 134.7° | 116.8° |
| C7 | O1 | C10 | H11 | 83.0° | 78.5° |
| C7 | O1 | C10 | H12 | 155.9° | 158.6° |
| C10 | C9 | C8 | C7 | 6.0° | 20.9° |
| C10 | C9 | C8 | H9 | 119.1° | 118.2° |
| C10 | C9 | C8 | H10 | 119.1° | 118.3° |
| C10 | C9 | C8 | H7 | 125.4° | 97.8° |
| C10 | C9 | C8 | H8 | 113.5° | 139.6° |
| C10 | C9 | H9 | H10 | 122.7° | 123.7° |
| C9 | C10 | H11 | H12 | 121.7° | 122.9° |
| C7 | C8 | C9 | H7 | 119.5° | 118.7° |
| C7 | C8 | C9 | H8 | 119.5° | 118.8° |
| C8 | C7 | C6 | H3 | 88.0° | 60.0° |
| C8 | C7 | C6 | H4 | 154.6° | 60.0° |
| C7 | C8 | H7 | H8 | 121.6° | 122.6° |
| C7 | C8 | C9 | H9 | 125.0° | 139.1° |
| C7 | C8 | C9 | H10 | 113.1° | 97.4° |
| C9 | C8 | C7 | H6 | 133.9° | 117.5° |
| C9 | C8 | H7 | H8 | 121.6° | 122.7° |
| C8 | C9 | H9 | H10 | 122.7° | 123.6° |
| C8 | C9 | C10 | H11 | 94.1° | 81.5° |
| C8 | C9 | C10 | H12 | 144.7° | 155.7° |
| H1 | C4 | C3 | H14 | 169.6° | 0.0° |
| H1 | C4 | C | H19 | 149.1° | 24.3° |
| H1 | C4 | C | H20 | 27.8° | 98.4° |
| H2 | C4 | C3 | H14 | 47.9° | 121.4° |
| H2 | C4 | C | H19 | 27.5° | 145.6° |
| H2 | C4 | C | H20 | 93.9° | 23.0° |
| H3 | C6 | N1 | H5 | 101.1° | 120.0° |
| H3 | C6 | C7 | H6 | 148.7° | 61.1° |
| H4 | C6 | N1 | H5 | 141.5° | 120.0° |
| H4 | C6 | C7 | H6 | 31.3° | 179.0° |
| H6 | C7 | C8 | H7 | 14.4° | 1.1° |
| H6 | C7 | C8 | H8 | 106.7° | 123.6° |
| H7 | C8 | C9 | H9 | 115.5° | 20.4° |
| H7 | C8 | C9 | H10 | 6.4° | 143.9° |
| H8 | C8 | C9 | H9 | 5.6° | 102.2° |
| H8 | C8 | C9 | H10 | 127.4° | 21.4° |
| H9 | C9 | C10 | H11 | 25.0° | 36.7° |
| H9 | C9 | C10 | H12 | 96.2° | 86.1° |
| H10 | C9 | C10 | H11 | 146.9° | 160.3° |
| H10 | C9 | C10 | H12 | 25.7° | 37.5° |
| H13 | N | C3 | H14 | 172.0° | 146.5° |
| H14 | C3 | C2 | H15 | 47.9° | 98.4° |
| H14 | C3 | C2 | H16 | 169.7° | 24.1° |
| H15 | C2 | C1 | H17 | 28.0° | 38.3° |
| H15 | C2 | C1 | H18 | 93.3° | 84.9° |
| H16 | C2 | C1 | H17 | 149.8° | 160.9° |
| H16 | C2 | C1 | H18 | 28.4° | 37.7° |
| H17 | C1 | C | H19 | 0.2° | 160.8° |
| H17 | C1 | C | H20 | 121.6° | 38.3° |
| H18 | C1 | C | H19 | 121.2° | 37.6° |
| H18 | C1 | C | H20 | 0.2° | 84.9° |
