CKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S20 | C19 | sing | 1.81Å | 1.82Å | |
| O10 | P08 | doub | 1.48Å | 1.51Å | |
| C19 | C15 | sing | 1.51Å | 1.56Å | |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| O11 | P08 | sing | 1.61Å | 1.53Å | |
| C15 | C16 | sing | 1.48Å | 1.51Å | |
| C15 | N14 | doub | 1.28Å | 1.26Å | |
| P08 | O09 | sing | 1.61Å | 1.50Å | |
| P08 | O07 | sing | 1.61Å | 1.65Å | |
| C16 | O18 | sing | 1.35Å | 1.25Å | |
| C06 | O07 | sing | 1.43Å | 1.41Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.44Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C05 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | N03 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.39Å | |
| C21 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| N03 | C02 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| O09 | H11 | sing | 0.97Å | 0.95Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| O22 | H14 | sing | 0.97Å | 0.95Å | |
| S20 | H15 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S20 | C19 | C15 | 121.1° | 109.5° |
| S20 | C19 | H9 | 106.5° | 109.5° |
| S20 | C19 | H10 | 106.5° | 109.5° |
| C19 | S20 | H15 | 102.0° | 103.0° |
| O10 | P08 | O11 | 107.9° | 109.5° |
| O10 | P08 | O09 | 110.5° | 109.5° |
| O10 | P08 | O07 | 109.7° | 109.5° |
| C19 | C15 | C16 | 118.6° | 119.9° |
| C19 | C15 | N14 | 127.1° | 120.1° |
| C15 | C19 | H9 | 106.5° | 109.5° |
| C15 | C19 | H10 | 106.5° | 109.4° |
| O17 | C16 | C15 | 118.6° | 120.0° |
| O17 | C16 | O18 | 122.0° | 120.0° |
| O11 | P08 | O09 | 108.5° | 109.5° |
| O11 | P08 | O07 | 110.3° | 109.4° |
| P08 | O11 | H12 | 109.5° | 113.9° |
| C16 | C15 | N14 | 114.0° | 120.0° |
| C15 | C16 | O18 | 119.4° | 119.9° |
| C15 | N14 | C13 | 121.2° | 120.0° |
| O09 | P08 | O07 | 109.8° | 109.5° |
| P08 | O09 | H11 | 109.5° | 114.0° |
| P08 | O07 | C06 | 120.4° | 122.9° |
| C16 | O18 | H13 | 109.5° | 117.0° |
| O07 | C06 | C05 | 106.3° | 109.4° |
| O07 | C06 | H5 | 110.3° | 109.5° |
| O07 | C06 | H6 | 110.2° | 109.4° |
| C06 | C05 | C12 | 119.6° | 120.4° |
| C06 | C05 | C04 | 121.3° | 120.4° |
| C05 | C06 | H5 | 110.3° | 109.5° |
| C05 | C06 | H6 | 110.2° | 109.4° |
| N14 | C13 | C12 | 118.8° | 109.5° |
| N14 | C13 | H7 | 107.1° | 109.5° |
| N14 | C13 | H8 | 107.1° | 109.5° |
| C13 | C12 | C05 | 117.8° | 120.8° |
| C13 | C12 | C21 | 121.9° | 120.8° |
| C12 | C13 | H7 | 107.1° | 109.5° |
| C12 | C13 | H8 | 107.1° | 109.5° |
| C12 | C05 | C04 | 119.1° | 119.2° |
| C05 | C12 | C21 | 120.3° | 118.4° |
| C05 | C04 | N03 | 119.6° | 120.9° |
| C05 | C04 | H4 | 120.2° | 119.5° |
| C12 | C21 | O22 | 118.2° | 120.4° |
| C12 | C21 | C02 | 117.8° | 119.0° |
| C04 | N03 | C02 | 122.6° | 121.8° |
| N03 | C04 | H4 | 120.2° | 119.6° |
| O22 | C21 | C02 | 123.9° | 120.5° |
| C21 | O22 | H14 | 109.5° | 114.0° |
| C21 | C02 | N03 | 120.6° | 120.7° |
| C21 | C02 | C01 | 119.2° | 119.6° |
| N03 | C02 | C01 | 120.2° | 119.6° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S20 | C19 | C15 | H9 | 121.6° | 120.1° |
| S20 | C19 | C15 | H10 | 121.6° | 120.0° |
| S20 | C19 | C15 | C16 | 111.2° | 6.6° |
| S20 | C19 | C15 | N14 | 76.3° | 173.4° |
| S20 | C19 | H9 | H10 | 114.8° | 120.0° |
| O10 | P08 | O11 | O09 | 119.8° | 120.1° |
| O10 | P08 | O11 | O07 | 119.8° | 120.0° |
| O10 | P08 | O09 | O07 | 121.2° | 120.0° |
| O10 | P08 | O07 | C06 | 46.7° | 55.0° |
| O10 | P08 | O09 | H11 | 0.0° | 180.0° |
| O10 | P08 | O11 | H12 | 0.0° | 60.0° |
| C19 | C15 | C16 | O17 | 64.5° | 5.7° |
| C19 | C15 | C16 | N14 | 173.5° | 180.0° |
| C19 | C15 | C16 | O18 | 117.3° | 174.4° |
| C19 | C15 | N14 | C13 | 8.7° | 5.8° |
| C15 | C19 | H9 | H10 | 114.8° | 119.9° |
| C15 | C19 | S20 | H15 | 180.0° | 180.0° |
| O17 | C16 | C15 | O18 | 178.1° | 179.9° |
| O17 | C16 | C15 | N14 | 122.0° | 174.3° |
| O17 | C16 | O18 | H13 | 0.0° | 0.1° |
| O11 | P08 | O09 | O07 | 120.6° | 119.9° |
| O11 | P08 | O07 | C06 | 72.1° | 175.0° |
| O11 | P08 | O09 | H11 | 118.2° | 60.0° |
| C16 | C15 | N14 | C13 | 178.5° | 174.2° |
| C16 | C15 | C19 | H9 | 10.4° | 113.5° |
| C16 | C15 | C19 | H10 | 127.2° | 126.6° |
| C15 | C16 | O18 | H13 | 178.1° | 180.0° |
| N14 | C15 | C16 | O18 | 56.1° | 5.5° |
| C15 | N14 | C13 | C12 | 119.7° | 117.7° |
| C15 | N14 | C13 | H7 | 1.6° | 2.3° |
| C15 | N14 | C13 | H8 | 119.0° | 122.3° |
| N14 | C15 | C19 | H9 | 162.1° | 66.5° |
| N14 | C15 | C19 | H10 | 45.3° | 53.4° |
| O09 | P08 | O07 | C06 | 168.4° | 65.0° |
| O09 | P08 | O11 | H12 | 119.8° | 60.0° |
| P08 | O07 | C06 | C05 | 175.1° | 180.0° |
| P08 | O07 | C06 | H5 | 55.6° | 60.0° |
| P08 | O07 | C06 | H6 | 65.4° | 60.0° |
| O07 | P08 | O09 | H11 | 121.2° | 60.0° |
| O07 | P08 | O11 | H12 | 119.8° | 180.0° |
| O07 | C06 | C05 | H5 | 119.5° | 120.1° |
| O07 | C06 | C05 | H6 | 119.5° | 119.9° |
| O07 | C06 | C05 | C12 | 85.6° | 180.0° |
| O07 | C06 | C05 | C04 | 92.7° | 0.2° |
| O07 | C06 | H5 | H6 | 121.5° | 120.0° |
| C06 | C05 | C12 | C13 | 1.9° | 0.3° |
| C06 | C05 | C12 | C04 | 178.3° | 179.8° |
| C06 | C05 | C12 | C21 | 178.8° | 179.9° |
| C06 | C05 | C04 | N03 | 179.4° | 179.9° |
| C06 | C05 | C04 | H4 | 0.6° | 0.1° |
| C05 | C06 | H5 | H6 | 121.5° | 120.0° |
| N14 | C13 | C12 | H7 | 121.3° | 120.0° |
| N14 | C13 | C12 | H8 | 121.3° | 120.0° |
| N14 | C13 | C12 | C05 | 174.5° | 90.0° |
| N14 | C13 | C12 | C21 | 4.8° | 89.6° |
| N14 | C13 | H7 | H8 | 115.8° | 120.0° |
| C13 | C12 | C05 | C21 | 179.3° | 179.6° |
| C13 | C12 | C05 | C04 | 179.8° | 180.0° |
| C13 | C12 | C21 | O22 | 0.6° | 0.3° |
| C13 | C12 | C21 | C02 | 178.9° | 179.7° |
| C12 | C13 | H7 | H8 | 115.8° | 120.0° |
| C12 | C05 | C04 | N03 | 1.1° | 0.3° |
| C05 | C12 | C21 | O22 | 179.9° | 180.0° |
| C05 | C12 | C21 | C02 | 0.3° | 0.0° |
| C12 | C05 | C04 | H4 | 178.9° | 179.7° |
| C12 | C05 | C06 | H5 | 33.9° | 60.0° |
| C12 | C05 | C06 | H6 | 154.9° | 60.0° |
| C05 | C12 | C13 | H7 | 53.2° | 150.0° |
| C05 | C12 | C13 | H8 | 64.2° | 30.0° |
| C04 | C05 | C12 | C21 | 0.5° | 0.3° |
| C05 | C04 | N03 | H4 | 180.0° | 180.0° |
| C05 | C04 | N03 | C02 | 0.8° | 0.0° |
| C04 | C05 | C06 | H5 | 147.8° | 120.3° |
| C04 | C05 | C06 | H6 | 26.8° | 119.7° |
| C12 | C21 | O22 | C02 | 179.6° | 180.0° |
| C12 | C21 | C02 | N03 | 0.6° | 0.3° |
| C12 | C21 | C02 | C01 | 179.9° | 180.0° |
| C21 | C12 | C13 | H7 | 126.2° | 30.3° |
| C21 | C12 | C13 | H8 | 116.5° | 150.4° |
| C12 | C21 | O22 | H14 | 180.0° | 90.0° |
| C04 | N03 | C02 | C21 | 0.0° | 0.3° |
| C04 | N03 | C02 | C01 | 179.5° | 180.0° |
| O22 | C21 | C02 | N03 | 179.8° | 179.7° |
| O22 | C21 | C02 | C01 | 0.3° | 0.1° |
| C21 | C02 | N03 | C01 | 179.5° | 179.7° |
| C21 | C02 | C01 | H1 | 179.5° | 90.0° |
| C21 | C02 | C01 | H2 | 59.5° | 150.0° |
| C21 | C02 | C01 | H3 | 60.5° | 30.0° |
| C02 | C21 | O22 | H14 | 0.4° | 90.0° |
| N03 | C02 | C01 | H1 | 0.0° | 90.3° |
| N03 | C02 | C01 | H2 | 120.0° | 29.7° |
| N03 | C02 | C01 | H3 | 120.0° | 149.7° |
| C02 | N03 | C04 | H4 | 179.1° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H9 | C19 | S20 | H15 | 58.4° | 60.0° |
| H10 | C19 | S20 | H15 | 58.4° | 60.0° |
