YHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.47Å | 1.46Å | |
| C11 | O6 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | trip | 1.17Å | 1.18Å | |
| O7 | P1 | doub | 1.48Å | 1.48Å | |
| O6 | P1 | sing | 1.61Å | 1.60Å | |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| P1 | O5 | sing | 1.61Å | 1.49Å | |
| N2 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| N5 | C8 | sing | 1.38Å | 1.33Å | |
| C4 | N1 | sing | 1.36Å | 1.37Å | Aromatic |
| O4 | C10 | sing | 1.43Å | 1.43Å | |
| C5 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| O2 | C3 | sing | 1.44Å | 1.43Å | |
| O2 | C9 | sing | 1.45Å | 1.45Å | |
| N1 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C6 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C9 | C1 | sing | 1.55Å | 1.53Å | |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.41Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.05Å | 1.06Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O6 | 110.1° | 109.5° |
| C11 | C12 | C13 | 177.6° | 179.9° |
| C12 | C11 | H8 | 109.3° | 109.5° |
| C12 | C11 | H9 | 109.3° | 109.5° |
| C11 | O6 | P1 | 123.1° | 123.0° |
| O6 | C11 | H8 | 109.3° | 109.4° |
| O6 | C11 | H9 | 109.3° | 109.5° |
| C12 | C13 | H5 | 180.0° | 179.9° |
| O7 | P1 | O6 | 109.8° | 109.5° |
| O7 | P1 | O4 | 105.6° | 109.5° |
| O7 | P1 | O5 | 120.7° | 109.5° |
| O6 | P1 | O4 | 106.0° | 109.5° |
| O6 | P1 | O5 | 104.5° | 109.5° |
| O4 | P1 | O5 | 109.4° | 109.4° |
| P1 | O4 | C10 | 116.5° | 123.0° |
| P1 | O5 | H16 | 109.5° | 114.0° |
| C4 | N2 | C5 | 104.0° | 109.4° |
| N2 | C4 | N1 | 113.5° | 110.0° |
| N2 | C4 | H4 | 123.3° | 125.0° |
| N2 | C5 | C8 | 131.7° | 134.7° |
| N2 | C5 | C6 | 110.8° | 107.2° |
| N5 | C8 | C5 | 123.3° | 120.8° |
| N5 | C8 | N4 | 119.6° | 120.8° |
| C8 | N5 | H12 | 109.5° | 120.0° |
| C8 | N5 | H13 | 109.5° | 120.0° |
| C4 | N1 | C6 | 106.2° | 107.4° |
| C4 | N1 | C3 | 128.4° | 126.3° |
| N1 | C4 | H4 | 123.3° | 125.0° |
| O4 | C10 | C9 | 109.1° | 109.5° |
| O4 | C10 | H6 | 109.6° | 109.5° |
| O4 | C10 | H7 | 109.6° | 109.5° |
| C8 | C5 | C6 | 117.5° | 118.1° |
| C5 | C8 | N4 | 117.1° | 118.4° |
| C5 | C6 | N1 | 105.5° | 106.0° |
| C5 | C6 | N3 | 126.5° | 119.1° |
| C8 | N4 | C7 | 118.8° | 121.2° |
| C3 | O2 | C9 | 108.8° | 105.4° |
| O2 | C3 | N1 | 108.3° | 110.5° |
| O2 | C3 | C2 | 108.0° | 104.8° |
| O2 | C3 | H3 | 109.4° | 110.4° |
| O2 | C9 | C10 | 109.5° | 110.5° |
| O2 | C9 | C1 | 104.6° | 104.7° |
| O2 | C9 | H11 | 109.8° | 110.4° |
| C6 | N1 | C3 | 125.4° | 126.3° |
| N1 | C6 | N3 | 127.9° | 134.9° |
| N1 | C3 | C2 | 114.1° | 110.4° |
| N1 | C3 | H3 | 109.0° | 110.3° |
| C6 | N3 | C7 | 110.8° | 120.6° |
| N4 | C7 | N3 | 129.1° | 122.5° |
| N4 | C7 | H10 | 115.4° | 118.7° |
| C10 | C9 | C1 | 115.3° | 110.4° |
| C9 | C10 | H6 | 109.6° | 109.5° |
| C9 | C10 | H7 | 109.6° | 109.5° |
| C10 | C9 | H11 | 108.9° | 110.4° |
| C3 | C2 | C1 | 100.2° | 104.1° |
| C3 | C2 | O3 | 108.2° | 110.5° |
| C3 | C2 | H2 | 111.5° | 110.6° |
| C2 | C3 | H3 | 108.1° | 110.4° |
| C9 | C1 | C2 | 101.4° | 104.2° |
| C9 | C1 | O1 | 112.6° | 110.5° |
| C9 | C1 | H1 | 109.3° | 110.5° |
| C1 | C9 | H11 | 108.6° | 110.4° |
| N3 | C7 | H10 | 115.5° | 118.8° |
| C1 | C2 | O3 | 111.2° | 110.5° |
| C2 | C1 | O1 | 112.9° | 110.5° |
| C2 | C1 | H1 | 109.4° | 110.5° |
| C1 | C2 | H2 | 111.5° | 110.5° |
| O3 | C2 | H2 | 113.5° | 110.5° |
| C2 | O3 | H15 | 109.5° | 113.9° |
| O1 | C1 | H1 | 110.9° | 110.5° |
| C1 | O1 | H14 | 109.5° | 114.0° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H12 | N5 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O6 | H8 | 120.1° | 120.0° |
| C12 | C11 | O6 | H9 | 120.1° | 120.1° |
| C12 | C11 | O6 | P1 | 132.6° | 180.0° |
| C11 | C12 | C13 | H5 | 128.7° | 167.2° |
| C12 | C11 | H8 | H9 | 119.7° | 120.0° |
| O6 | C11 | C12 | C13 | 69.0° | 94.7° |
| C11 | O6 | P1 | O7 | 50.5° | 54.9° |
| C11 | O6 | P1 | O4 | 63.2° | 175.0° |
| C11 | O6 | P1 | O5 | 178.7° | 65.1° |
| O6 | C11 | H8 | H9 | 119.7° | 120.0° |
| C13 | C12 | C11 | H8 | 51.1° | 145.4° |
| C13 | C12 | C11 | H9 | 170.9° | 25.4° |
| O7 | P1 | O6 | O4 | 113.7° | 120.0° |
| O7 | P1 | O6 | O5 | 130.8° | 120.0° |
| O7 | P1 | O4 | O5 | 131.4° | 120.0° |
| O7 | P1 | O4 | C10 | 178.8° | 55.0° |
| O7 | P1 | O5 | H16 | 0.0° | 180.0° |
| O6 | P1 | O4 | O5 | 112.1° | 120.0° |
| O6 | P1 | O4 | C10 | 64.7° | 175.0° |
| P1 | O6 | C11 | H8 | 107.3° | 60.0° |
| P1 | O6 | C11 | H9 | 12.6° | 59.9° |
| O6 | P1 | O5 | H16 | 124.1° | 59.9° |
| P1 | O4 | C10 | C9 | 174.4° | 180.0° |
| P1 | O4 | C10 | H6 | 65.7° | 60.0° |
| P1 | O4 | C10 | H7 | 54.5° | 60.0° |
| O4 | P1 | O5 | H16 | 122.8° | 60.0° |
| O5 | P1 | O4 | C10 | 47.4° | 65.0° |
| N2 | C4 | N1 | H4 | 180.0° | 179.8° |
| C4 | N2 | C5 | C8 | 179.3° | 179.7° |
| C4 | N2 | C5 | C6 | 0.1° | 0.3° |
| N2 | C4 | N1 | C6 | 0.5° | 0.3° |
| N2 | C4 | N1 | C3 | 179.0° | 179.8° |
| N2 | C5 | C8 | N5 | 0.2° | 0.6° |
| C5 | N2 | C4 | N1 | 0.4° | 0.0° |
| N2 | C5 | C8 | C6 | 179.1° | 179.4° |
| N2 | C5 | C8 | N4 | 179.1° | 179.4° |
| N2 | C5 | C6 | N1 | 0.1° | 0.4° |
| N2 | C5 | C6 | N3 | 179.8° | 179.6° |
| C5 | N2 | C4 | H4 | 179.6° | 179.7° |
| N5 | C8 | C5 | N4 | 178.9° | 180.0° |
| N5 | C8 | C5 | C6 | 179.3° | 180.0° |
| N5 | C8 | N4 | C7 | 179.5° | 179.9° |
| C8 | N5 | H12 | H13 | 120.0° | 180.0° |
| C4 | N1 | C6 | C5 | 0.3° | 0.4° |
| C4 | N1 | C3 | O2 | 6.9° | 20.5° |
| C4 | N1 | C6 | C3 | 179.4° | 179.9° |
| C4 | N1 | C6 | N3 | 179.6° | 179.6° |
| C4 | N1 | C3 | C2 | 113.3° | 95.0° |
| C4 | N1 | C3 | H3 | 125.8° | 142.8° |
| O4 | C10 | C9 | O2 | 57.3° | 69.7° |
| O4 | C10 | C9 | H6 | 119.9° | 120.0° |
| O4 | C10 | C9 | H7 | 119.9° | 120.0° |
| O4 | C10 | C9 | C1 | 174.9° | 175.0° |
| O4 | C10 | H6 | H7 | 120.2° | 120.0° |
| O4 | C10 | C9 | H11 | 62.7° | 52.7° |
| C8 | C5 | C6 | N1 | 179.2° | 180.0° |
| C8 | C5 | C6 | N3 | 0.9° | 0.1° |
| C5 | C8 | N4 | C7 | 1.5° | 0.1° |
| C5 | C8 | N5 | H12 | 178.9° | 0.1° |
| C5 | C8 | N5 | H13 | 61.1° | 180.0° |
| C6 | C5 | C8 | N4 | 1.8° | 0.0° |
| C5 | C6 | N1 | N3 | 179.9° | 179.9° |
| C5 | C6 | N1 | C3 | 179.1° | 179.6° |
| C5 | C6 | N3 | C7 | 0.3° | 0.0° |
| C8 | N4 | C7 | N3 | 0.3° | 0.2° |
| C8 | N4 | C7 | H10 | 179.7° | 180.0° |
| N4 | C8 | N5 | H12 | 0.0° | 179.9° |
| N4 | C8 | N5 | H13 | 120.0° | 0.0° |
| O2 | C3 | N1 | C6 | 172.4° | 159.6° |
| O2 | C3 | N1 | C2 | 120.3° | 115.4° |
| O2 | C3 | N1 | H3 | 118.9° | 122.3° |
| C3 | O2 | C9 | C10 | 144.3° | 159.2° |
| O2 | C3 | C2 | H3 | 118.2° | 118.8° |
| C3 | O2 | C9 | C1 | 20.1° | 40.3° |
| O2 | C3 | C2 | C1 | 29.0° | 23.9° |
| O2 | C3 | C2 | O3 | 87.5° | 142.6° |
| O2 | C3 | C2 | H2 | 147.1° | 94.7° |
| C3 | O2 | C9 | H11 | 96.3° | 78.5° |
| C9 | O2 | C3 | N1 | 118.2° | 159.3° |
| O2 | C9 | C10 | C1 | 117.6° | 115.3° |
| O2 | C9 | C10 | H11 | 120.0° | 122.4° |
| C9 | O2 | C3 | C2 | 5.9° | 40.4° |
| O2 | C9 | C1 | H11 | 117.2° | 118.8° |
| O2 | C9 | C1 | C2 | 37.7° | 23.8° |
| O2 | C9 | C1 | O1 | 158.6° | 142.5° |
| O2 | C9 | C1 | H1 | 77.7° | 94.9° |
| C9 | O2 | C3 | H3 | 123.2° | 78.4° |
| O2 | C9 | C10 | H6 | 62.6° | 170.3° |
| O2 | C9 | C10 | H7 | 177.3° | 50.3° |
| C6 | N1 | C3 | C2 | 67.4° | 85.0° |
| N1 | C6 | N3 | C7 | 179.7° | 180.0° |
| C6 | N1 | C3 | H3 | 53.5° | 37.3° |
| C6 | N1 | C4 | H4 | 179.5° | 180.0° |
| C3 | N1 | C6 | N3 | 0.9° | 0.3° |
| N1 | C3 | C2 | H3 | 121.4° | 122.2° |
| N1 | C3 | C2 | C1 | 91.4° | 142.9° |
| N1 | C3 | C2 | O3 | 152.1° | 98.4° |
| N1 | C3 | C2 | H2 | 26.6° | 24.2° |
| C3 | N1 | C4 | H4 | 1.1° | 0.0° |
| C6 | N3 | C7 | N4 | 0.6° | 0.1° |
| C6 | N3 | C7 | H10 | 179.4° | 179.9° |
| N4 | C7 | N3 | H10 | 180.0° | 179.8° |
| C10 | C9 | C1 | H11 | 122.5° | 122.3° |
| C10 | C9 | C1 | C2 | 158.0° | 142.7° |
| C10 | C9 | C1 | O1 | 81.1° | 98.6° |
| C10 | C9 | C1 | H1 | 42.6° | 24.0° |
| C9 | C10 | H6 | H7 | 120.2° | 120.0° |
| C3 | C2 | C1 | C9 | 39.4° | 0.0° |
| C3 | C2 | C1 | O3 | 114.2° | 118.7° |
| C3 | C2 | C1 | H2 | 118.1° | 118.7° |
| C3 | C2 | O3 | H2 | 124.3° | 122.7° |
| C3 | C2 | C1 | O1 | 160.1° | 118.6° |
| C3 | C2 | C1 | H1 | 76.0° | 118.7° |
| C3 | C2 | O3 | H15 | 180.0° | 176.1° |
| C9 | C1 | C2 | O1 | 120.7° | 118.7° |
| C9 | C1 | C2 | H1 | 115.4° | 118.7° |
| C9 | C1 | C2 | O3 | 74.8° | 118.7° |
| C9 | C1 | O1 | H1 | 122.9° | 122.6° |
| C9 | C1 | C2 | H2 | 157.6° | 118.7° |
| C1 | C9 | C10 | H6 | 55.0° | 55.0° |
| C1 | C9 | C10 | H7 | 65.1° | 65.0° |
| C9 | C1 | O1 | H14 | 180.0° | 178.1° |
| C1 | C2 | O3 | H2 | 126.6° | 122.6° |
| C2 | C1 | O1 | H1 | 123.1° | 122.6° |
| C1 | C2 | C3 | H3 | 147.2° | 94.9° |
| C2 | C1 | C9 | H11 | 79.5° | 95.0° |
| C2 | C1 | O1 | H14 | 65.9° | 63.3° |
| C1 | C2 | O3 | H15 | 70.9° | 61.4° |
| O3 | C2 | C1 | O1 | 45.9° | 0.0° |
| O3 | C2 | C1 | H1 | 169.8° | 122.6° |
| O3 | C2 | C3 | H3 | 30.7° | 23.8° |
| O1 | C1 | C2 | H2 | 81.7° | 122.6° |
| O1 | C1 | C9 | H11 | 41.4° | 23.7° |
| H1 | C1 | C2 | H2 | 42.2° | 0.0° |
| H1 | C1 | C9 | H11 | 165.1° | 146.3° |
| H1 | C1 | O1 | H14 | 57.1° | 59.3° |
| H2 | C2 | C3 | H3 | 94.7° | 146.4° |
| H2 | C2 | O3 | H15 | 55.7° | 61.2° |
| H6 | C10 | C9 | H11 | 177.4° | 67.3° |
| H7 | C10 | C9 | H11 | 57.2° | 172.7° |
