TT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | P2 | doub | 1.48Å | 1.45Å | |
| O4 | P2 | sing | 1.61Å | 1.66Å | |
| O4 | P1 | sing | 1.61Å | 1.65Å | |
| O2 | P1 | doub | 1.48Å | 1.46Å | |
| P2 | O5 | sing | 1.61Å | 1.46Å | |
| P2 | O7 | sing | 1.61Å | 1.62Å | |
| O1 | P1 | sing | 1.61Å | 1.46Å | |
| C7 | C8 | doub | 1.35Å | 1.32Å | |
| C7 | C6 | sing | 1.41Å | 1.55Å | |
| P1 | O3 | sing | 1.61Å | 1.46Å | |
| N3 | C6 | sing | 1.38Å | 1.43Å | |
| C8 | N1 | sing | 1.36Å | 1.42Å | |
| C6 | N2 | doub | 1.33Å | 1.27Å | |
| O7 | C1 | sing | 1.43Å | 1.40Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| N1 | C4 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.33Å | 1.42Å | |
| S1 | C1 | sing | 1.83Å | 1.84Å | |
| S1 | C4 | sing | 1.84Å | 1.83Å | |
| C1 | C9 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C3 | O9 | sing | 1.43Å | 1.40Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | O10 | doub | 1.22Å | 1.36Å | |
| C9 | O11 | sing | 1.43Å | 1.40Å | |
| C2 | O8 | sing | 1.43Å | 1.40Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O8 | H14 | sing | 0.97Å | 0.95Å | |
| O9 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | P2 | O4 | 105.9° | 109.5° |
| O6 | P2 | O5 | 104.1° | 109.5° |
| O6 | P2 | O7 | 106.6° | 109.5° |
| P2 | O4 | P1 | 130.3° | 134.0° |
| O4 | P2 | O5 | 115.3° | 109.4° |
| O4 | P2 | O7 | 113.0° | 109.5° |
| O4 | P1 | O2 | 112.3° | 109.4° |
| O4 | P1 | O1 | 111.4° | 109.5° |
| O4 | P1 | O3 | 115.6° | 109.5° |
| O2 | P1 | O1 | 104.4° | 109.5° |
| O2 | P1 | O3 | 106.4° | 109.5° |
| O5 | P2 | O7 | 111.0° | 109.5° |
| P2 | O5 | H13 | 109.5° | 114.0° |
| P2 | O7 | C1 | 128.3° | 123.0° |
| O1 | P1 | O3 | 105.8° | 109.5° |
| P1 | O1 | H10 | 109.5° | 114.0° |
| C8 | C7 | C6 | 120.9° | 119.0° |
| C7 | C8 | N1 | 118.5° | 119.3° |
| C8 | C7 | H4 | 119.5° | 120.5° |
| C7 | C8 | H5 | 120.7° | 120.3° |
| C7 | C6 | N3 | 121.7° | 120.2° |
| C7 | C6 | N2 | 120.3° | 119.6° |
| C6 | C7 | H4 | 119.6° | 120.5° |
| P1 | O3 | H12 | 109.5° | 114.0° |
| N3 | C6 | N2 | 118.0° | 120.2° |
| C6 | N3 | H1 | 120.0° | 120.0° |
| C6 | N3 | H2 | 120.0° | 120.0° |
| C8 | N1 | C5 | 119.1° | 120.3° |
| C8 | N1 | C4 | 122.5° | 119.8° |
| N1 | C8 | H5 | 120.8° | 120.4° |
| C6 | N2 | C5 | 118.3° | 120.7° |
| O7 | C1 | S1 | 117.7° | 110.4° |
| O7 | C1 | C9 | 114.8° | 110.3° |
| O7 | C1 | C2 | 94.5° | 110.3° |
| C5 | N1 | C4 | 118.5° | 119.8° |
| N1 | C5 | N2 | 122.9° | 121.1° |
| N1 | C5 | O10 | 119.3° | 119.4° |
| N1 | C4 | S1 | 111.0° | 111.2° |
| N1 | C4 | C3 | 112.9° | 111.1° |
| N1 | C4 | H3 | 111.2° | 111.0° |
| N2 | C5 | O10 | 117.8° | 119.5° |
| C1 | S1 | C4 | 91.8° | 95.9° |
| S1 | C1 | C9 | 108.0° | 110.4° |
| S1 | C1 | C2 | 107.5° | 105.0° |
| S1 | C4 | C3 | 104.3° | 101.0° |
| S1 | C4 | H3 | 106.7° | 111.2° |
| C9 | C1 | C2 | 113.9° | 110.4° |
| C1 | C9 | O11 | 109.7° | 109.5° |
| C1 | C9 | H8 | 109.4° | 109.5° |
| C1 | C9 | H9 | 109.4° | 109.4° |
| C1 | C2 | C3 | 102.3° | 112.5° |
| C1 | C2 | O8 | 113.9° | 108.9° |
| C1 | C2 | H6 | 108.7° | 108.9° |
| C4 | C3 | O9 | 110.8° | 109.7° |
| C4 | C3 | C2 | 105.2° | 109.0° |
| C3 | C4 | H3 | 110.4° | 111.1° |
| C4 | C3 | H7 | 109.2° | 109.6° |
| O9 | C3 | C2 | 111.6° | 109.6° |
| O9 | C3 | H7 | 110.8° | 109.6° |
| C3 | O9 | H15 | 109.5° | 114.0° |
| C3 | C2 | O8 | 112.6° | 108.9° |
| C3 | C2 | H6 | 108.7° | 108.8° |
| C2 | C3 | H7 | 109.1° | 109.4° |
| O11 | C9 | H8 | 109.4° | 109.5° |
| O11 | C9 | H9 | 109.4° | 109.5° |
| C9 | O11 | H11 | 109.5° | 114.0° |
| O8 | C2 | H6 | 110.3° | 108.8° |
| C2 | O8 | H14 | 109.5° | 114.0° |
| H1 | N3 | H2 | 120.0° | 120.0° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | P2 | O4 | O5 | 114.5° | 120.0° |
| O6 | P2 | O4 | O7 | 116.3° | 120.0° |
| O6 | P2 | O4 | P1 | 160.5° | 45.0° |
| O6 | P2 | O5 | O7 | 114.3° | 120.0° |
| O6 | P2 | O7 | C1 | 107.8° | 55.0° |
| O6 | P2 | O5 | H13 | 0.0° | 180.0° |
| P2 | O4 | P1 | O2 | 140.0° | 45.0° |
| O4 | P2 | O5 | O7 | 130.1° | 120.0° |
| P2 | O4 | P1 | O1 | 103.2° | 165.0° |
| P2 | O4 | P1 | O3 | 17.7° | 75.0° |
| O4 | P2 | O7 | C1 | 136.3° | 175.0° |
| O4 | P2 | O5 | H13 | 115.5° | 60.1° |
| O4 | P1 | O2 | O1 | 120.9° | 120.0° |
| O4 | P1 | O2 | O3 | 127.5° | 120.0° |
| P1 | O4 | P2 | O5 | 85.0° | 75.0° |
| P1 | O4 | P2 | O7 | 44.2° | 165.0° |
| O4 | P1 | O1 | O3 | 126.5° | 120.0° |
| O4 | P1 | O1 | H10 | 121.4° | 179.9° |
| O4 | P1 | O3 | H12 | 125.5° | 60.0° |
| O2 | P1 | O1 | O3 | 112.1° | 120.0° |
| O2 | P1 | O1 | H10 | 0.0° | 60.0° |
| O2 | P1 | O3 | H12 | 0.0° | 180.0° |
| O5 | P2 | O7 | C1 | 5.0° | 65.0° |
| P2 | O7 | C1 | S1 | 68.9° | 62.9° |
| P2 | O7 | C1 | C9 | 59.9° | 59.3° |
| P2 | O7 | C1 | C2 | 178.7° | 178.5° |
| O7 | P2 | O5 | H13 | 114.3° | 59.9° |
| O1 | P1 | O3 | H12 | 110.7° | 60.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.6° |
| C8 | C7 | C6 | N3 | 179.7° | 179.8° |
| C7 | C8 | N1 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | N2 | 0.3° | 0.7° |
| C7 | C8 | N1 | C5 | 1.5° | 0.0° |
| C7 | C8 | N1 | C4 | 179.5° | 179.7° |
| C7 | C6 | N3 | N2 | 180.0° | 179.5° |
| C6 | C7 | C8 | N1 | 1.1° | 0.4° |
| C7 | C6 | N2 | C5 | 0.2° | 0.5° |
| C7 | C6 | N3 | H1 | 180.0° | 179.6° |
| C7 | C6 | N3 | H2 | 0.0° | 0.5° |
| C6 | C7 | C8 | H5 | 178.9° | 179.6° |
| O3 | P1 | O1 | H10 | 112.1° | 60.1° |
| N3 | C6 | N2 | C5 | 179.8° | 180.0° |
| C6 | N3 | H1 | H2 | 180.0° | 179.9° |
| N3 | C6 | C7 | H4 | 0.3° | 0.2° |
| C8 | N1 | C5 | C4 | 178.1° | 179.8° |
| C8 | N1 | C5 | N2 | 1.1° | 0.2° |
| C8 | N1 | C4 | S1 | 48.3° | 120.2° |
| C8 | N1 | C4 | C3 | 68.3° | 128.2° |
| C8 | N1 | C5 | O10 | 179.1° | 179.7° |
| C8 | N1 | C4 | H3 | 167.0° | 4.1° |
| N1 | C8 | C7 | H4 | 178.9° | 180.0° |
| C6 | N2 | C5 | N1 | 0.3° | 0.1° |
| C6 | N2 | C5 | O10 | 179.9° | 180.0° |
| N2 | C6 | N3 | H1 | 0.0° | 0.1° |
| N2 | C6 | N3 | H2 | 180.0° | 180.0° |
| N2 | C6 | C7 | H4 | 179.7° | 179.7° |
| O7 | C1 | S1 | C9 | 131.9° | 122.2° |
| O7 | C1 | S1 | C2 | 104.9° | 118.9° |
| O7 | C1 | S1 | C4 | 92.0° | 138.6° |
| O7 | C1 | C9 | C2 | 107.3° | 122.2° |
| O7 | C1 | C2 | C3 | 80.1° | 116.1° |
| O7 | C1 | C9 | O11 | 42.1° | 62.2° |
| O7 | C1 | C2 | O8 | 158.1° | 123.1° |
| O7 | C1 | C2 | H6 | 34.7° | 4.6° |
| O7 | C1 | C9 | H8 | 77.9° | 57.8° |
| O7 | C1 | C9 | H9 | 162.2° | 177.8° |
| N1 | C5 | N2 | O10 | 179.8° | 179.9° |
| C5 | N1 | C4 | S1 | 129.7° | 60.1° |
| C5 | N1 | C4 | C3 | 113.6° | 51.5° |
| C5 | N1 | C4 | H3 | 11.0° | 175.7° |
| C5 | N1 | C8 | H5 | 178.5° | 180.0° |
| C4 | N1 | C5 | N2 | 179.2° | 179.9° |
| N1 | C4 | S1 | C1 | 140.9° | 153.3° |
| N1 | C4 | S1 | C3 | 121.9° | 117.9° |
| N1 | C4 | S1 | H3 | 121.3° | 124.1° |
| N1 | C4 | C3 | H3 | 125.1° | 124.1° |
| N1 | C4 | C3 | O9 | 71.9° | 80.7° |
| N1 | C4 | C3 | C2 | 167.3° | 159.4° |
| C4 | N1 | C5 | O10 | 1.0° | 0.0° |
| C4 | N1 | C8 | H5 | 0.5° | 0.2° |
| N1 | C4 | C3 | H7 | 50.3° | 39.6° |
| S1 | C1 | C9 | C2 | 119.2° | 115.6° |
| C1 | S1 | C4 | C3 | 19.0° | 35.3° |
| S1 | C1 | C2 | C3 | 40.8° | 2.8° |
| S1 | C1 | C9 | O11 | 175.6° | 175.5° |
| S1 | C1 | C2 | O8 | 81.0° | 118.0° |
| C1 | S1 | C4 | H3 | 97.8° | 82.6° |
| S1 | C1 | C2 | H6 | 155.6° | 123.5° |
| S1 | C1 | C9 | H8 | 55.6° | 64.4° |
| S1 | C1 | C9 | H9 | 64.4° | 55.6° |
| C4 | S1 | C1 | C9 | 136.1° | 99.2° |
| C4 | S1 | C1 | C2 | 12.9° | 19.7° |
| S1 | C4 | C3 | H3 | 114.3° | 118.0° |
| S1 | C4 | C3 | O9 | 167.4° | 161.3° |
| S1 | C4 | C3 | C2 | 46.7° | 41.4° |
| S1 | C4 | C3 | H7 | 70.3° | 78.3° |
| C9 | C1 | C2 | C3 | 160.3° | 121.7° |
| C1 | C9 | O11 | H8 | 120.1° | 120.1° |
| C1 | C9 | O11 | H9 | 120.0° | 120.0° |
| C9 | C1 | C2 | O8 | 38.5° | 0.9° |
| C9 | C1 | C2 | H6 | 84.9° | 117.6° |
| C1 | C9 | H8 | H9 | 119.9° | 120.0° |
| C1 | C9 | O11 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 56.8° | 30.1° |
| C1 | C2 | C3 | O9 | 177.0° | 150.0° |
| C1 | C2 | C3 | O8 | 122.7° | 120.8° |
| C1 | C2 | C3 | H6 | 114.9° | 120.7° |
| C2 | C1 | C9 | O11 | 65.2° | 60.0° |
| C1 | C2 | O8 | H6 | 122.5° | 118.5° |
| C1 | C2 | C3 | H7 | 60.3° | 89.8° |
| C2 | C1 | C9 | H8 | 174.8° | 180.0° |
| C2 | C1 | C9 | H9 | 54.9° | 60.0° |
| C1 | C2 | O8 | H14 | 180.0° | 180.0° |
| C4 | C3 | O9 | C2 | 116.9° | 119.6° |
| C4 | C3 | O9 | H7 | 121.3° | 120.4° |
| C4 | C3 | C2 | H7 | 117.0° | 119.8° |
| C4 | C3 | C2 | O8 | 65.9° | 90.7° |
| C4 | C3 | C2 | H6 | 171.7° | 150.8° |
| C4 | C3 | O9 | H15 | 180.0° | 61.4° |
| O9 | C3 | C2 | H7 | 122.7° | 120.2° |
| O9 | C3 | C2 | O8 | 54.4° | 29.3° |
| O9 | C3 | C4 | H3 | 53.2° | 43.4° |
| O9 | C3 | C2 | H6 | 68.1° | 89.2° |
| C3 | C2 | O8 | H6 | 121.6° | 118.5° |
| C2 | C3 | C4 | H3 | 67.5° | 76.5° |
| C3 | C2 | O8 | H14 | 64.1° | 57.0° |
| C2 | C3 | O9 | H15 | 63.1° | 179.0° |
| O11 | C9 | H8 | H9 | 119.9° | 120.0° |
| O8 | C2 | C3 | H7 | 177.1° | 149.4° |
| H3 | C4 | C3 | H7 | 175.5° | 163.7° |
| H4 | C7 | C8 | H5 | 1.1° | 0.0° |
| H6 | C2 | C3 | H7 | 54.6° | 31.0° |
| H6 | C2 | O8 | H14 | 57.4° | 61.5° |
| H7 | C3 | O9 | H15 | 58.7° | 58.9° |
| H8 | C9 | O11 | H11 | 60.0° | 59.9° |
| H9 | C9 | O11 | H11 | 59.9° | 60.0° |
