3TP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.57Å | |
| C2 | C1 | sing | 1.55Å | 1.55Å | |
| C2 | N6 | sing | 1.46Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | O5 | doub | 1.23Å | 1.23Å | |
| C3 | N4 | sing | 1.38Å | 1.37Å | |
| C10 | C11 | sing | 1.52Å | 1.53Å | Aromatic |
| C10 | N4 | sing | 1.46Å | 1.47Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C12 | sing | 1.52Å | 1.53Å | Aromatic |
| C11 | H11 | sing | 1.10Å | 1.08Å | |
| C12 | C13 | sing | 1.52Å | 1.53Å | Aromatic |
| C12 | H12 | sing | 1.10Å | 1.08Å | |
| C13 | N4 | sing | 1.46Å | 1.45Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C20 | C1 | sing | 1.52Å | 1.54Å | |
| C20 | N21 | doub | 1.27Å | 1.34Å | Aromatic |
| C20 | O24 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C25 | sing | 1.43Å | 1.47Å | Aromatic |
| C22 | N21 | sing | 1.36Å | 1.35Å | Aromatic |
| C22 | N23 | doub | 1.34Å | 1.36Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C30 | doub | 1.40Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| C29 | C30 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.43Å | Aromatic |
| C29 | H29 | sing | 1.09Å | 1.08Å | |
| C30 | H30 | sing | 1.09Å | 1.08Å | |
| C1 | C44 | sing | 1.54Å | 1.56Å | |
| C1 | H1 | sing | 1.10Å | 1.10Å | |
| N6 | HN61 | sing | 1.00Å | 1.00Å | |
| N6 | HN62 | sing | 1.00Å | 1.00Å | |
| N23 | O24 | sing | 1.40Å | 1.41Å | Aromatic |
| C28 | S34 | sing | 1.75Å | 1.76Å | |
| S34 | O35 | doub | 1.46Å | 1.41Å | |
| S34 | O36 | doub | 1.46Å | 1.45Å | |
| S34 | C37 | sing | 1.78Å | 1.78Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.10Å | 1.10Å | |
| C44 | H442 | sing | 1.10Å | 1.10Å | |
| C44 | H443 | sing | 1.10Å | 1.10Å | |
| C10 | H10A | sing | 1.10Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 113.8° | 110.7° |
| C3 | C2 | N6 | 104.6° | 104.7° |
| C3 | C2 | H2 | 111.1° | 107.1° |
| C2 | C3 | O5 | 119.9° | 120.5° |
| C2 | C3 | N4 | 117.5° | 115.5° |
| C1 | C2 | N6 | 112.8° | 113.2° |
| C1 | C2 | H2 | 102.6° | 111.8° |
| C2 | C1 | C20 | 108.9° | 111.8° |
| C2 | C1 | C44 | 110.7° | 112.2° |
| C2 | C1 | H1 | 109.4° | 108.4° |
| N6 | C2 | H2 | 112.1° | 109.0° |
| C2 | N6 | HN61 | 109.5° | 118.1° |
| C2 | N6 | HN62 | 109.5° | 118.1° |
| O5 | C3 | N4 | 122.6° | 124.0° |
| C3 | N4 | C10 | 125.7° | 122.3° |
| C3 | N4 | C13 | 121.1° | 126.7° |
| C11 | C10 | N4 | 106.0° | 104.5° |
| C11 | C10 | H10 | 127.0° | 113.2° |
| C10 | C11 | C12 | 107.1° | 102.8° |
| C10 | C11 | H11 | 126.5° | 110.1° |
| C11 | C10 | H10A | 127.2° | 111.6° |
| C10 | C11 | H11A | 126.4° | 112.6° |
| N4 | C10 | H10 | 127.0° | 110.8° |
| C10 | N4 | C13 | 113.1° | 111.0° |
| N4 | C10 | H10A | 126.8° | 107.7° |
| H10 | C10 | H10A | 0.2° | 108.8° |
| C12 | C11 | H11 | 126.5° | 109.7° |
| C11 | C12 | C13 | 107.3° | 103.0° |
| C11 | C12 | H12 | 126.4° | 109.7° |
| C12 | C11 | H11A | 126.5° | 113.1° |
| C11 | C12 | H12A | 126.4° | 113.2° |
| H11 | C11 | H11A | 0.1° | 108.4° |
| C13 | C12 | H12 | 126.4° | 110.1° |
| C12 | C13 | N4 | 106.5° | 104.4° |
| C12 | C13 | H13 | 126.7° | 113.0° |
| C13 | C12 | H12A | 126.3° | 112.6° |
| C12 | C13 | H13A | 126.9° | 111.7° |
| H12 | C12 | H12A | 0.1° | 108.2° |
| N4 | C13 | H13 | 126.8° | 110.8° |
| N4 | C13 | H13A | 126.6° | 107.7° |
| H13 | C13 | H13A | 0.1° | 109.0° |
| C1 | C20 | N21 | 128.3° | 127.4° |
| C1 | C20 | O24 | 116.8° | 114.3° |
| C20 | C1 | C44 | 110.4° | 109.7° |
| C20 | C1 | H1 | 109.7° | 107.9° |
| N21 | C20 | O24 | 114.9° | 118.2° |
| C20 | N21 | C22 | 102.8° | 99.5° |
| C20 | O24 | N23 | 103.9° | 103.9° |
| C25 | C22 | N21 | 124.8° | 121.7° |
| C25 | C22 | N23 | 122.7° | 122.6° |
| C22 | C25 | C26 | 118.1° | 120.1° |
| C22 | C25 | C30 | 121.9° | 120.1° |
| N21 | C22 | N23 | 112.5° | 115.7° |
| C22 | N23 | O24 | 105.9° | 102.7° |
| C26 | C25 | C30 | 119.9° | 119.9° |
| C25 | C26 | C27 | 120.7° | 120.1° |
| C25 | C26 | H26 | 119.6° | 120.8° |
| C25 | C30 | C29 | 119.6° | 120.1° |
| C25 | C30 | H30 | 120.2° | 120.8° |
| C27 | C26 | H26 | 119.7° | 119.1° |
| C26 | C27 | C28 | 119.5° | 120.0° |
| C26 | C27 | H27 | 120.3° | 119.4° |
| C28 | C27 | H27 | 120.3° | 120.5° |
| C27 | C28 | C29 | 121.0° | 120.0° |
| C27 | C28 | S34 | 118.2° | 120.0° |
| C30 | C29 | C28 | 119.2° | 120.0° |
| C30 | C29 | H29 | 120.4° | 119.4° |
| C29 | C30 | H30 | 120.2° | 119.1° |
| C28 | C29 | H29 | 120.4° | 120.6° |
| C29 | C28 | S34 | 120.8° | 120.0° |
| C44 | C1 | H1 | 107.8° | 106.7° |
| C1 | C44 | H441 | 109.5° | 111.0° |
| C1 | C44 | H442 | 109.4° | 111.8° |
| C1 | C44 | H443 | 109.5° | 111.2° |
| HN61 | N6 | HN62 | 109.5° | 122.3° |
| C28 | S34 | O35 | 108.6° | 108.0° |
| C28 | S34 | O36 | 106.8° | 108.9° |
| C28 | S34 | C37 | 103.2° | 104.4° |
| O35 | S34 | O36 | 115.0° | 119.7° |
| O35 | S34 | C37 | 112.8° | 107.9° |
| O36 | S34 | C37 | 109.6° | 106.9° |
| S34 | C37 | H371 | 109.4° | 108.4° |
| S34 | C37 | H372 | 109.5° | 108.4° |
| S34 | C37 | H373 | 109.5° | 108.4° |
| H371 | C37 | H372 | 109.5° | 110.5° |
| H371 | C37 | H373 | 109.5° | 110.5° |
| H372 | C37 | H373 | 109.4° | 110.6° |
| H441 | C44 | H442 | 109.5° | 107.7° |
| H441 | C44 | H443 | 109.5° | 107.1° |
| H442 | C44 | H443 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | N6 | 119.0° | 117.2° |
| C3 | C2 | C1 | H2 | 120.1° | 119.3° |
| C3 | C2 | N6 | H2 | 120.5° | 114.4° |
| C2 | C3 | O5 | N4 | 179.4° | 179.6° |
| C2 | C3 | N4 | C10 | 0.8° | 179.7° |
| C2 | C3 | N4 | C13 | 178.5° | 0.5° |
| C3 | C2 | C1 | C20 | 81.0° | 59.4° |
| C3 | C2 | C1 | C44 | 157.5° | 176.9° |
| C3 | C2 | C1 | H1 | 38.9° | 59.4° |
| C3 | C2 | N6 | HN61 | 165.2° | 21.4° |
| C3 | C2 | N6 | HN62 | 74.8° | 145.1° |
| C1 | C2 | N6 | H2 | 115.2° | 125.0° |
| C1 | C2 | C3 | O5 | 50.0° | 57.9° |
| C1 | C2 | C3 | N4 | 130.6° | 121.8° |
| C2 | C1 | C20 | C44 | 121.7° | 125.1° |
| C2 | C1 | C20 | H1 | 119.6° | 119.1° |
| C2 | C1 | C20 | N21 | 128.5° | 60.9° |
| C2 | C1 | C20 | O24 | 51.8° | 119.0° |
| C2 | C1 | C44 | H1 | 119.6° | 118.5° |
| C1 | C2 | N6 | HN61 | 70.6° | 99.2° |
| C1 | C2 | N6 | HN62 | 49.5° | 94.3° |
| C2 | C1 | C44 | H441 | 107.6° | 10.3° |
| C2 | C1 | C44 | H442 | 132.4° | 130.6° |
| C2 | C1 | C44 | H443 | 12.4° | 108.9° |
| N6 | C2 | C3 | O5 | 73.6° | 64.4° |
| N6 | C2 | C3 | N4 | 105.7° | 115.9° |
| N6 | C2 | C1 | C20 | 160.0° | 176.5° |
| N6 | C2 | C1 | C44 | 38.5° | 59.7° |
| N6 | C2 | C1 | H1 | 80.1° | 57.8° |
| C2 | N6 | HN61 | HN62 | 120.0° | 165.9° |
| H2 | C2 | C3 | O5 | 165.2° | 180.0° |
| H2 | C2 | C3 | N4 | 15.4° | 0.3° |
| H2 | C2 | C1 | C20 | 39.1° | 60.0° |
| H2 | C2 | C1 | C44 | 82.3° | 63.8° |
| H2 | C2 | C1 | H1 | 159.0° | 178.7° |
| H2 | C2 | N6 | HN61 | 44.7° | 135.8° |
| H2 | C2 | N6 | HN62 | 164.7° | 30.7° |
| O5 | C3 | N4 | C10 | 179.9° | 0.1° |
| O5 | C3 | N4 | C13 | 0.8° | 179.8° |
| C3 | N4 | C10 | C11 | 179.7° | 167.1° |
| C3 | N4 | C10 | C13 | 179.4° | 179.8° |
| C3 | N4 | C10 | H10 | 0.3° | 44.8° |
| C3 | N4 | C13 | C12 | 179.7° | 169.0° |
| C3 | N4 | C13 | H13 | 0.3° | 47.1° |
| C3 | N4 | C10 | H10A | 0.4° | 74.1° |
| C3 | N4 | C13 | H13A | 0.2° | 72.1° |
| C11 | C10 | N4 | H10 | 180.0° | 122.3° |
| C11 | C10 | N4 | H10A | 179.9° | 118.8° |
| C11 | C10 | H10 | H10A | 149.8° | 124.7° |
| C10 | C11 | C12 | H11 | 180.0° | 117.1° |
| C10 | C11 | C12 | H11A | 179.9° | 121.8° |
| C10 | C11 | H11 | H11A | 70.1° | 123.6° |
| C10 | C11 | C12 | C13 | 0.0° | 37.8° |
| C10 | C11 | C12 | H12 | 180.0° | 79.4° |
| C11 | C10 | N4 | C13 | 0.3° | 12.6° |
| C10 | C11 | C12 | H12A | 179.9° | 159.6° |
| N4 | C10 | H10 | H10A | 30.3° | 118.2° |
| N4 | C10 | C11 | C12 | 0.2° | 31.2° |
| N4 | C10 | C11 | H11 | 179.8° | 85.7° |
| C10 | N4 | C13 | C12 | 0.3° | 11.2° |
| C10 | N4 | C13 | H13 | 179.7° | 133.2° |
| N4 | C10 | C11 | H11A | 179.9° | 153.3° |
| C10 | N4 | C13 | H13A | 179.6° | 107.6° |
| H10 | C10 | C11 | C12 | 179.8° | 151.9° |
| H10 | C10 | C11 | H11 | 0.2° | 35.1° |
| H10 | C10 | N4 | C13 | 179.6° | 135.0° |
| H10 | C10 | C11 | H11A | 0.2° | 86.0° |
| C12 | C11 | H11 | H11A | 109.9° | 124.0° |
| C11 | C12 | C13 | H12 | 180.0° | 116.9° |
| C11 | C12 | C13 | H12A | 179.9° | 122.2° |
| C11 | C12 | H12 | H12A | 91.9° | 123.9° |
| C11 | C12 | C13 | N4 | 0.2° | 30.3° |
| C11 | C12 | C13 | H13 | 179.8° | 150.8° |
| C12 | C11 | C10 | H10A | 179.9° | 85.0° |
| C11 | C12 | C13 | H13A | 179.8° | 85.8° |
| H11 | C11 | C12 | C13 | 180.0° | 79.3° |
| H11 | C11 | C12 | H12 | 0.0° | 163.5° |
| H11 | C11 | C10 | H10A | 0.1° | 158.2° |
| H11 | C11 | C12 | H12A | 0.1° | 42.5° |
| C13 | C12 | H12 | H12A | 88.1° | 123.4° |
| C12 | C13 | N4 | H13 | 180.0° | 122.0° |
| C12 | C13 | N4 | H13A | 180.0° | 118.8° |
| C12 | C13 | H13 | H13A | 162.8° | 124.8° |
| C13 | C12 | C11 | H11A | 180.0° | 159.5° |
| H12 | C12 | C13 | N4 | 179.8° | 86.6° |
| H12 | C12 | C13 | H13 | 0.2° | 33.9° |
| H12 | C12 | C11 | H11A | 0.1° | 42.3° |
| H12 | C12 | C13 | H13A | 0.2° | 157.3° |
| N4 | C13 | H13 | H13A | 17.2° | 118.4° |
| C13 | N4 | C10 | H10A | 179.8° | 106.2° |
| N4 | C13 | C12 | H12A | 179.9° | 152.5° |
| H13 | C13 | C12 | H12A | 0.1° | 87.0° |
| C1 | C20 | N21 | O24 | 179.8° | 180.0° |
| C1 | C20 | N21 | C22 | 179.8° | 180.0° |
| C20 | C1 | C44 | H1 | 119.8° | 116.6° |
| C1 | C20 | O24 | N23 | 179.9° | 180.0° |
| C20 | C1 | C44 | H441 | 13.0° | 114.6° |
| C20 | C1 | C44 | H442 | 107.0° | 5.7° |
| C20 | C1 | C44 | H443 | 133.0° | 126.2° |
| C20 | N21 | C22 | C25 | 178.3° | 179.9° |
| C20 | N21 | C22 | N23 | 0.0° | 0.1° |
| N21 | C20 | C1 | C44 | 109.8° | 64.2° |
| N21 | C20 | C1 | H1 | 8.8° | 180.0° |
| N21 | C20 | O24 | N23 | 0.1° | 0.0° |
| O24 | C20 | N21 | C22 | 0.0° | 0.0° |
| C20 | O24 | N23 | C22 | 0.1° | 0.0° |
| O24 | C20 | C1 | C44 | 70.0° | 115.9° |
| O24 | C20 | C1 | H1 | 171.4° | 0.0° |
| C25 | C22 | N21 | N23 | 178.2° | 180.0° |
| C22 | C25 | C26 | C30 | 177.9° | 180.0° |
| C22 | C25 | C26 | C27 | 177.1° | 179.9° |
| C22 | C25 | C26 | H26 | 2.9° | 0.0° |
| C22 | C25 | C30 | C29 | 177.3° | 179.9° |
| C22 | C25 | C30 | H30 | 2.7° | 0.0° |
| C25 | C22 | N23 | O24 | 178.3° | 179.9° |
| N21 | C22 | C25 | C26 | 43.5° | 180.0° |
| N21 | C22 | C25 | C30 | 138.6° | 0.1° |
| N21 | C22 | N23 | O24 | 0.0° | 0.1° |
| N23 | C22 | C25 | C26 | 134.5° | 0.0° |
| N23 | C22 | C25 | C30 | 43.3° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H27 | 179.9° | 180.0° |
| C26 | C25 | C30 | C29 | 0.5° | 0.0° |
| C26 | C25 | C30 | H30 | 179.5° | 180.0° |
| C30 | C25 | C26 | C27 | 0.8° | 0.0° |
| C30 | C25 | C26 | H26 | 179.2° | 179.9° |
| C25 | C30 | C29 | H30 | 180.0° | 180.0° |
| C25 | C30 | C29 | C28 | 0.5° | 0.0° |
| C25 | C30 | C29 | H29 | 179.5° | 180.0° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.9° | 0.0° |
| C26 | C27 | C28 | S34 | 177.9° | 180.0° |
| H26 | C26 | C27 | C28 | 179.9° | 179.9° |
| H26 | C26 | C27 | H27 | 0.1° | 0.1° |
| C27 | C28 | C29 | C30 | 1.3° | 0.0° |
| C27 | C28 | C29 | S34 | 178.9° | 180.0° |
| C27 | C28 | C29 | H29 | 178.7° | 180.0° |
| C27 | C28 | S34 | O35 | 125.9° | 155.4° |
| C27 | C28 | S34 | O36 | 1.4° | 23.9° |
| C27 | C28 | S34 | C37 | 114.1° | 90.0° |
| H27 | C27 | C28 | C29 | 179.1° | 180.0° |
| H27 | C27 | C28 | S34 | 2.0° | 0.0° |
| C30 | C29 | C28 | H29 | 180.0° | 180.0° |
| C30 | C29 | C28 | S34 | 177.6° | 180.0° |
| C28 | C29 | C30 | H30 | 179.5° | 180.0° |
| C29 | C28 | S34 | O35 | 53.0° | 24.6° |
| C29 | C28 | S34 | O36 | 177.5° | 156.1° |
| C29 | C28 | S34 | C37 | 67.0° | 90.0° |
| H29 | C29 | C30 | H30 | 0.5° | 0.0° |
| H29 | C29 | C28 | S34 | 2.4° | 0.0° |
| C1 | C44 | H441 | H442 | 120.0° | 122.7° |
| C1 | C44 | H441 | H443 | 120.0° | 121.6° |
| C1 | C44 | H442 | H443 | 120.0° | 122.5° |
| H1 | C1 | C44 | H441 | 132.8° | 128.8° |
| H1 | C1 | C44 | H442 | 12.8° | 110.9° |
| H1 | C1 | C44 | H443 | 107.2° | 9.6° |
| C28 | S34 | O35 | O36 | 119.6° | 125.3° |
| C28 | S34 | O35 | C37 | 113.8° | 112.3° |
| C28 | S34 | O36 | C37 | 111.2° | 112.3° |
| C28 | S34 | C37 | H371 | 156.3° | 10.2° |
| C28 | S34 | C37 | H372 | 83.7° | 130.1° |
| C28 | S34 | C37 | H373 | 36.3° | 109.8° |
| O35 | S34 | O36 | C37 | 128.2° | 122.9° |
| O35 | S34 | C37 | H371 | 39.2° | 104.5° |
| O35 | S34 | C37 | H372 | 159.3° | 15.5° |
| O35 | S34 | C37 | H373 | 80.8° | 135.6° |
| O36 | S34 | C37 | H371 | 90.2° | 125.6° |
| O36 | S34 | C37 | H372 | 29.9° | 114.5° |
| O36 | S34 | C37 | H373 | 149.8° | 5.6° |
| S34 | C37 | H371 | H372 | 120.0° | 118.6° |
| S34 | C37 | H371 | H373 | 120.0° | 118.6° |
| S34 | C37 | H372 | H373 | 120.0° | 118.7° |
| H371 | C37 | H372 | H373 | 120.0° | 122.7° |
| H441 | C44 | H442 | H443 | 120.0° | 115.3° |
| H10A | C10 | C11 | H11A | 0.0° | 37.1° |
| H11A | C11 | C12 | H12A | 0.0° | 78.6° |
| H12A | C12 | C13 | H13A | 0.1° | 36.4° |
