T8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N | doub | 1.22Å | 1.27Å | |
| C30 | N3 | sing | 1.47Å | 1.34Å | |
| O6 | RU | sing | 1.84Å | 1.95Å | |
| O3 | N | sing | 1.42Å | 1.40Å | |
| O3 | RU | sing | 1.84Å | 2.04Å | |
| N | O2 | sing | 1.22Å | 1.39Å | |
| O5 | RU | sing | 1.84Å | 2.15Å | |
| N3 | C31 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C29 | sing | 1.35Å | 1.36Å | Aromatic |
| RU | C29 | sing | 1.99Å | 2.10Å | |
| RU | O4 | sing | 1.84Å | 2.16Å | |
| C31 | C32 | doub | 1.35Å | 1.31Å | Aromatic |
| C29 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
| C32 | N4 | sing | 1.34Å | 1.33Å | Aromatic |
| N4 | C33 | sing | 1.46Å | 1.32Å | |
| O11 | C37 | sing | 1.43Å | 1.34Å | |
| C33 | C37 | sing | 1.53Å | 1.48Å | |
| C33 | O10 | sing | 1.43Å | 1.33Å | |
| C37 | C36 | sing | 1.53Å | 1.61Å | |
| O10 | C34 | sing | 1.43Å | 1.52Å | |
| C36 | O13 | sing | 1.43Å | 1.54Å | |
| C36 | C35 | sing | 1.53Å | 1.43Å | |
| C34 | C35 | sing | 1.53Å | 1.49Å | |
| C34 | C38 | sing | 1.53Å | 1.50Å | |
| C35 | O15 | sing | 1.43Å | 1.43Å | |
| C38 | O17 | sing | 1.43Å | 1.39Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| C37 | H5 | sing | 1.09Å | 1.10Å | |
| C36 | H6 | sing | 1.09Å | 1.10Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å | |
| C35 | H8 | sing | 1.09Å | 1.10Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å | |
| C34 | H10 | sing | 1.09Å | 1.10Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å | |
| O17 | H13 | sing | 0.97Å | 0.95Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| O6 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N | O3 | 124.6° | 120.0° |
| O1 | N | O2 | 121.4° | 120.0° |
| C30 | N3 | C31 | 124.0° | 126.4° |
| C30 | N3 | C29 | 133.0° | 126.4° |
| N3 | C30 | H17 | 109.5° | 109.5° |
| N3 | C30 | H18 | 109.5° | 109.5° |
| N3 | C30 | H19 | 109.4° | 109.5° |
| O6 | RU | O3 | 88.5° | 90.0° |
| O6 | RU | O5 | 89.9° | 90.0° |
| O6 | RU | C29 | 89.9° | 90.0° |
| O6 | RU | O4 | 179.1° | 180.0° |
| RU | O6 | H3 | 109.5° | 114.0° |
| N | O3 | RU | 134.8° | 114.0° |
| O3 | N | O2 | 113.9° | 120.0° |
| O3 | RU | O5 | 89.3° | 120.0° |
| O3 | RU | C29 | 91.8° | 120.0° |
| O3 | RU | O4 | 90.7° | 90.0° |
| O5 | RU | C29 | 178.8° | 120.0° |
| O5 | RU | O4 | 90.4° | 90.0° |
| RU | O5 | H2 | 109.5° | 114.0° |
| C31 | N3 | C29 | 103.0° | 107.2° |
| N3 | C31 | C32 | 111.3° | 106.8° |
| N3 | C31 | H16 | 124.3° | 126.6° |
| N3 | C29 | RU | 115.0° | 125.6° |
| N3 | C29 | N4 | 109.8° | 108.7° |
| C29 | RU | O4 | 89.8° | 90.0° |
| RU | C29 | N4 | 134.6° | 125.7° |
| RU | O4 | H1 | 109.5° | 114.0° |
| C31 | C32 | N4 | 107.5° | 108.0° |
| C31 | C32 | H15 | 126.3° | 126.0° |
| C32 | C31 | H16 | 124.3° | 126.5° |
| C29 | N4 | C32 | 108.3° | 109.3° |
| C29 | N4 | C33 | 137.6° | 125.3° |
| C32 | N4 | C33 | 114.1° | 125.4° |
| N4 | C32 | H15 | 126.2° | 126.1° |
| N4 | C33 | C37 | 121.8° | 109.5° |
| N4 | C33 | O10 | 122.3° | 109.5° |
| N4 | C33 | H14 | 92.8° | 109.5° |
| O11 | C37 | C33 | 109.4° | 109.5° |
| O11 | C37 | C36 | 107.0° | 109.5° |
| C37 | O11 | H4 | 109.5° | 114.0° |
| O11 | C37 | H5 | 105.6° | 109.5° |
| C37 | C33 | O10 | 115.2° | 109.4° |
| C33 | C37 | C36 | 126.0° | 109.2° |
| C33 | C37 | H5 | 104.1° | 109.6° |
| C37 | C33 | H14 | 92.5° | 109.5° |
| C33 | O10 | C34 | 107.5° | 114.1° |
| O10 | C33 | H14 | 92.8° | 109.5° |
| C37 | C36 | O13 | 120.9° | 109.6° |
| C37 | C36 | C35 | 102.8° | 109.0° |
| C36 | C37 | H5 | 102.9° | 109.5° |
| C37 | C36 | H6 | 109.3° | 109.5° |
| O10 | C34 | C35 | 137.7° | 109.4° |
| O10 | C34 | C38 | 114.0° | 109.5° |
| O10 | C34 | H10 | 100.2° | 109.5° |
| O13 | C36 | C35 | 101.0° | 109.5° |
| O13 | C36 | H6 | 110.2° | 109.5° |
| C36 | O13 | H7 | 109.5° | 114.0° |
| C36 | C35 | C34 | 111.6° | 109.2° |
| C36 | C35 | O15 | 110.1° | 109.5° |
| C35 | C36 | H6 | 111.9° | 109.6° |
| C36 | C35 | H8 | 109.7° | 109.5° |
| C35 | C34 | C38 | 98.0° | 109.5° |
| C34 | C35 | O15 | 106.9° | 109.6° |
| C34 | C35 | H8 | 108.9° | 109.5° |
| C35 | C34 | H10 | 100.5° | 109.5° |
| C34 | C38 | O17 | 108.0° | 109.5° |
| C38 | C34 | H10 | 100.3° | 109.5° |
| C34 | C38 | H11 | 109.8° | 109.4° |
| C34 | C38 | H12 | 109.9° | 109.4° |
| O15 | C35 | H8 | 109.7° | 109.6° |
| C35 | O15 | H9 | 109.5° | 113.9° |
| O17 | C38 | H11 | 109.9° | 109.5° |
| O17 | C38 | H12 | 109.8° | 109.5° |
| C38 | O17 | H13 | 109.5° | 114.0° |
| H11 | C38 | H12 | 109.5° | 109.4° |
| H17 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.4° |
| H18 | C30 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N | O3 | O2 | 177.5° | 180.0° |
| O1 | N | O3 | RU | 179.8° | 0.0° |
| C30 | N3 | C31 | C29 | 179.2° | 179.7° |
| C30 | N3 | C29 | RU | 7.3° | 0.3° |
| C30 | N3 | C31 | C32 | 179.9° | 179.7° |
| C30 | N3 | C29 | N4 | 179.6° | 179.7° |
| C30 | N3 | C31 | H16 | 0.1° | 0.2° |
| N3 | C30 | H17 | H18 | 120.0° | 120.0° |
| N3 | C30 | H17 | H19 | 120.0° | 120.0° |
| N3 | C30 | H18 | H19 | 120.0° | 120.0° |
| O6 | RU | O3 | N | 140.1° | 90.0° |
| O6 | RU | O3 | O5 | 89.9° | 90.0° |
| O6 | RU | O3 | C29 | 89.8° | 90.0° |
| O6 | RU | O3 | O4 | 179.7° | 180.0° |
| O6 | RU | O5 | C29 | 79.3° | 90.0° |
| O6 | RU | O5 | O4 | 179.2° | 180.0° |
| O6 | RU | C29 | N3 | 46.5° | 66.0° |
| O6 | RU | C29 | O4 | 179.2° | 180.0° |
| O6 | RU | C29 | N4 | 123.2° | 114.0° |
| O6 | RU | O5 | H2 | 180.0° | 128.3° |
| O6 | RU | O4 | H1 | 8.0° | 124.3° |
| N | O3 | RU | O5 | 130.0° | 0.0° |
| N | O3 | RU | C29 | 50.2° | 180.0° |
| N | O3 | RU | O4 | 39.6° | 90.0° |
| RU | O3 | N | O2 | 2.3° | 180.0° |
| O3 | RU | O5 | C29 | 167.8° | 180.0° |
| O3 | RU | O5 | O4 | 90.7° | 90.0° |
| O3 | RU | C29 | N3 | 42.0° | 24.0° |
| O3 | RU | C29 | O4 | 90.7° | 90.0° |
| O3 | RU | C29 | N4 | 148.3° | 156.0° |
| O3 | RU | O5 | H2 | 91.5° | 141.7° |
| O3 | RU | O6 | H3 | 180.0° | 175.4° |
| O3 | RU | O4 | H1 | 30.4° | 180.0° |
| O5 | RU | C29 | N3 | 125.8° | 156.0° |
| O5 | RU | C29 | O4 | 101.5° | 90.0° |
| O5 | RU | C29 | N4 | 43.9° | 24.0° |
| O5 | RU | O6 | H3 | 90.7° | 55.4° |
| O5 | RU | O4 | H1 | 119.8° | 60.1° |
| C31 | N3 | C29 | RU | 173.5° | 180.0° |
| N3 | C31 | C32 | H16 | 180.0° | 179.9° |
| C31 | N3 | C29 | N4 | 1.2° | 0.0° |
| N3 | C31 | C32 | N4 | 0.2° | 0.0° |
| N3 | C31 | C32 | H15 | 179.9° | 180.0° |
| C31 | N3 | C30 | H17 | 180.0° | 89.9° |
| C31 | N3 | C30 | H18 | 60.0° | 150.0° |
| C31 | N3 | C30 | H19 | 60.0° | 30.0° |
| N3 | C29 | RU | N4 | 169.8° | 180.0° |
| N3 | C29 | RU | O4 | 132.7° | 114.0° |
| C29 | N3 | C31 | C32 | 0.9° | 0.0° |
| N3 | C29 | N4 | C32 | 1.2° | 0.0° |
| N3 | C29 | N4 | C33 | 179.2° | 180.0° |
| C29 | N3 | C31 | H16 | 179.1° | 179.9° |
| C29 | N3 | C30 | H17 | 1.0° | 89.7° |
| C29 | N3 | C30 | H18 | 119.0° | 30.3° |
| C29 | N3 | C30 | H19 | 121.0° | 150.3° |
| RU | C29 | N4 | C32 | 171.4° | 180.0° |
| RU | C29 | N4 | C33 | 9.0° | 0.0° |
| C29 | RU | O5 | H2 | 100.7° | 38.2° |
| C29 | RU | O6 | H3 | 88.1° | 64.6° |
| C29 | RU | O4 | H1 | 61.4° | 59.9° |
| O4 | RU | C29 | N4 | 57.6° | 66.0° |
| O4 | RU | O5 | H2 | 0.8° | 51.8° |
| O4 | RU | O6 | H3 | 157.5° | 119.7° |
| C31 | C32 | N4 | C29 | 0.6° | 0.0° |
| C31 | C32 | N4 | H15 | 180.0° | 180.0° |
| C31 | C32 | N4 | C33 | 179.6° | 180.0° |
| C29 | N4 | C32 | C33 | 179.7° | 180.0° |
| C29 | N4 | C33 | C37 | 107.2° | 85.6° |
| C29 | N4 | C33 | O10 | 82.7° | 154.5° |
| C29 | N4 | C33 | H14 | 12.5° | 34.5° |
| C29 | N4 | C32 | H15 | 179.3° | 180.0° |
| C32 | N4 | C33 | C37 | 73.2° | 94.5° |
| C32 | N4 | C33 | O10 | 96.9° | 25.5° |
| C32 | N4 | C33 | H14 | 167.9° | 145.5° |
| N4 | C32 | C31 | H16 | 179.8° | 179.9° |
| N4 | C33 | C37 | O11 | 13.2° | 62.5° |
| N4 | C33 | C37 | O10 | 170.8° | 120.0° |
| N4 | C33 | C37 | H14 | 94.9° | 120.1° |
| N4 | C33 | O10 | H14 | 95.2° | 120.0° |
| N4 | C33 | C37 | C36 | 142.8° | 177.6° |
| N4 | C33 | O10 | C34 | 178.5° | 178.9° |
| N4 | C33 | C37 | H5 | 99.3° | 57.6° |
| C33 | N4 | C32 | H15 | 0.4° | 0.0° |
| O11 | C37 | C33 | C36 | 129.6° | 119.9° |
| O11 | C37 | C33 | H5 | 112.5° | 120.2° |
| O11 | C37 | C33 | O10 | 176.0° | 177.5° |
| O11 | C37 | C36 | H5 | 111.0° | 120.1° |
| O11 | C37 | C36 | O13 | 63.7° | 63.2° |
| O11 | C37 | C36 | C35 | 175.1° | 176.9° |
| O11 | C37 | C36 | H6 | 65.9° | 57.0° |
| O11 | C37 | C33 | H14 | 81.7° | 57.6° |
| C37 | C33 | O10 | H14 | 94.1° | 120.0° |
| C33 | C37 | C36 | H5 | 118.4° | 120.0° |
| C37 | C33 | O10 | C34 | 10.8° | 61.2° |
| C33 | C37 | C36 | O13 | 165.7° | 176.9° |
| C33 | C37 | C36 | C35 | 54.3° | 57.0° |
| C33 | C37 | O11 | H4 | 180.0° | 179.7° |
| C33 | C37 | C36 | H6 | 64.7° | 62.9° |
| O10 | C33 | C37 | C36 | 46.4° | 57.6° |
| C33 | O10 | C34 | C35 | 9.9° | 61.2° |
| C33 | O10 | C34 | C38 | 125.7° | 178.8° |
| O10 | C33 | C37 | H5 | 71.4° | 62.3° |
| C33 | O10 | C34 | H10 | 128.1° | 58.8° |
| C37 | C36 | O13 | C35 | 112.3° | 119.6° |
| C37 | C36 | O13 | H6 | 129.2° | 120.2° |
| C37 | C36 | C35 | H6 | 117.2° | 119.9° |
| C37 | C36 | C35 | C34 | 26.6° | 57.0° |
| C37 | C36 | C35 | O15 | 91.8° | 63.0° |
| C36 | C37 | O11 | H4 | 40.6° | 60.0° |
| C37 | C36 | O13 | H7 | 180.0° | 180.0° |
| C37 | C36 | C35 | H8 | 147.4° | 176.8° |
| C36 | C37 | C33 | H14 | 47.9° | 62.4° |
| O10 | C34 | C35 | C36 | 1.7° | 57.6° |
| O10 | C34 | C35 | C38 | 139.8° | 120.0° |
| O10 | C34 | C35 | H10 | 118.1° | 120.0° |
| O10 | C34 | C38 | H10 | 106.2° | 120.0° |
| O10 | C34 | C35 | O15 | 118.6° | 62.3° |
| O10 | C34 | C38 | O17 | 142.6° | 65.0° |
| O10 | C34 | C35 | H8 | 123.0° | 177.5° |
| O10 | C34 | C38 | H11 | 97.6° | 174.9° |
| O10 | C34 | C38 | H12 | 22.9° | 55.0° |
| C34 | O10 | C33 | H14 | 83.3° | 58.8° |
| O13 | C36 | C35 | H6 | 117.3° | 120.2° |
| O13 | C36 | C35 | C34 | 152.2° | 176.9° |
| O13 | C36 | C35 | O15 | 33.8° | 57.0° |
| O13 | C36 | C37 | H5 | 47.3° | 56.9° |
| O13 | C36 | C35 | H8 | 87.1° | 63.2° |
| C36 | C35 | C34 | O15 | 120.3° | 119.9° |
| C36 | C35 | C34 | H8 | 121.2° | 119.9° |
| C36 | C35 | C34 | C38 | 141.5° | 177.6° |
| C36 | C35 | O15 | H8 | 120.8° | 120.1° |
| C35 | C36 | C37 | H5 | 64.1° | 63.0° |
| C35 | C36 | O13 | H7 | 67.7° | 60.4° |
| C36 | C35 | O15 | H9 | 180.0° | 60.0° |
| C36 | C35 | C34 | H10 | 116.3° | 62.3° |
| C35 | C34 | C38 | H10 | 102.2° | 120.1° |
| C34 | C35 | O15 | H8 | 117.9° | 120.2° |
| C35 | C34 | C38 | O17 | 65.8° | 175.0° |
| C34 | C35 | C36 | H6 | 90.5° | 62.9° |
| C34 | C35 | O15 | H9 | 58.7° | 179.7° |
| C35 | C34 | C38 | H11 | 54.0° | 55.0° |
| C35 | C34 | C38 | H12 | 174.5° | 64.9° |
| C38 | C34 | C35 | O15 | 21.2° | 57.7° |
| C34 | C38 | O17 | H11 | 119.8° | 120.0° |
| C34 | C38 | O17 | H12 | 119.8° | 120.0° |
| C38 | C34 | C35 | H8 | 97.2° | 62.5° |
| C34 | C38 | H11 | H12 | 120.7° | 119.9° |
| C34 | C38 | O17 | H13 | 180.0° | 180.0° |
| O15 | C35 | C36 | H6 | 151.0° | 177.2° |
| O15 | C35 | C34 | H10 | 123.3° | 177.7° |
| O17 | C38 | C34 | H10 | 36.4° | 54.9° |
| O17 | C38 | H11 | H12 | 120.7° | 120.0° |
| H4 | O11 | C37 | H5 | 68.5° | 60.1° |
| H5 | C37 | C36 | H6 | 176.9° | 177.1° |
| H5 | C37 | C33 | H14 | 165.7° | 177.7° |
| H6 | C36 | O13 | H7 | 50.8° | 59.8° |
| H6 | C36 | C35 | H8 | 30.2° | 57.0° |
| H8 | C35 | O15 | H9 | 59.2° | 60.1° |
| H8 | C35 | C34 | H10 | 4.9° | 57.5° |
| H10 | C34 | C38 | H11 | 156.2° | 65.1° |
| H10 | C34 | C38 | H12 | 83.3° | 174.9° |
| H11 | C38 | O17 | H13 | 60.2° | 60.0° |
| H12 | C38 | O17 | H13 | 60.2° | 60.1° |
| H15 | C32 | C31 | H16 | 0.1° | 0.1° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
