CDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.22Å | 1.22Å | |
| C22 | N21 | sing | 1.35Å | 1.35Å | |
| C22 | C24 | sing | 1.48Å | 1.51Å | |
| C24 | C28 | sing | 1.48Å | 1.46Å | |
| C24 | N25 | doub | 1.30Å | 1.27Å | |
| C28 | C29 | doub | 1.35Å | 1.34Å | Aromatic |
| C28 | N32 | sing | 1.33Å | 1.39Å | Aromatic |
| N32 | C31 | doub | 1.30Å | 1.29Å | Aromatic |
| C31 | S30 | sing | 1.76Å | 1.75Å | Aromatic |
| C31 | N33 | sing | 1.38Å | 1.35Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N33 | H332 | sing | 0.97Å | 1.00Å | |
| S30 | C29 | sing | 1.76Å | 1.73Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| N25 | O26 | sing | 1.42Å | 1.44Å | |
| O26 | C27 | sing | 1.43Å | 1.45Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N21 | C7 | sing | 1.47Å | 1.45Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.22Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | N5 | sing | 1.47Å | 1.44Å | |
| C6 | S1 | sing | 1.82Å | 1.81Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| S1 | C2 | sing | 1.82Å | 1.82Å | |
| N5 | C4 | sing | 1.39Å | 1.37Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C4 | C10 | sing | 1.46Å | 1.61Å | |
| C4 | C3 | doub | 1.34Å | 1.36Å | |
| C10 | O12 | doub | 1.22Å | 1.25Å | |
| C10 | O11 | sing | 1.35Å | 1.24Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.50Å | 1.52Å | |
| C3 | C13 | sing | 1.41Å | 1.46Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.36Å | 1.33Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.42Å | 1.47Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | S16 | sing | 1.76Å | 1.75Å | Aromatic |
| C15 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C19 | N18 | sing | 1.31Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| N18 | C17 | doub | 1.29Å | 1.29Å | Aromatic |
| C17 | S16 | sing | 1.71Å | 1.73Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | N21 | 118.2° | 120.0° |
| O23 | C22 | C24 | 125.9° | 120.0° |
| N21 | C22 | C24 | 115.9° | 120.0° |
| C22 | N21 | C7 | 125.5° | 120.0° |
| C22 | N21 | HN21 | 117.2° | 120.0° |
| C22 | C24 | C28 | 112.3° | 120.0° |
| C22 | C24 | N25 | 126.4° | 120.0° |
| C28 | C24 | N25 | 121.2° | 120.0° |
| C24 | C28 | C29 | 123.6° | 122.4° |
| C24 | C28 | N32 | 121.1° | 122.4° |
| C24 | N25 | O26 | 112.4° | 120.0° |
| C29 | C28 | N32 | 115.2° | 115.2° |
| C28 | C29 | S30 | 110.3° | 108.3° |
| C28 | C29 | H29 | 124.8° | 125.9° |
| C28 | N32 | C31 | 111.3° | 116.9° |
| N32 | C31 | S30 | 114.4° | 109.5° |
| N32 | C31 | N33 | 124.8° | 125.2° |
| S30 | C31 | N33 | 120.8° | 125.2° |
| C31 | S30 | C29 | 88.8° | 90.1° |
| C31 | N33 | H331 | 109.5° | 120.1° |
| C31 | N33 | H332 | 109.4° | 120.0° |
| H331 | N33 | H332 | 109.5° | 119.9° |
| S30 | C29 | H29 | 124.9° | 125.8° |
| N25 | O26 | C27 | 110.4° | 114.0° |
| O26 | C27 | H271 | 109.5° | 109.4° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H273 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| C7 | N21 | HN21 | 117.3° | 120.0° |
| N21 | C7 | C8 | 104.3° | 109.5° |
| N21 | C7 | C6 | 119.4° | 109.4° |
| N21 | C7 | H7 | 105.8° | 109.5° |
| C8 | C7 | C6 | 107.6° | 109.5° |
| C8 | C7 | H7 | 118.0° | 109.5° |
| C7 | C8 | O9 | 127.2° | 120.0° |
| C7 | C8 | H8 | 116.4° | 120.0° |
| C6 | C7 | H7 | 102.5° | 109.5° |
| C7 | C6 | N5 | 110.7° | 109.8° |
| C7 | C6 | S1 | 117.1° | 109.9° |
| C7 | C6 | H6 | 104.3° | 109.9° |
| O9 | C8 | H8 | 116.4° | 120.0° |
| N5 | C6 | S1 | 113.0° | 107.3° |
| N5 | C6 | H6 | 109.3° | 109.8° |
| C6 | N5 | C4 | 129.1° | 120.9° |
| C6 | N5 | HN5 | 103.4° | 119.5° |
| S1 | C6 | H6 | 101.5° | 110.0° |
| C6 | S1 | C2 | 102.3° | 101.3° |
| S1 | C2 | C3 | 112.4° | 109.5° |
| S1 | C2 | H21 | 108.5° | 109.5° |
| S1 | C2 | H22 | 107.8° | 109.5° |
| C4 | N5 | HN5 | 103.4° | 119.5° |
| N5 | C4 | C10 | 105.9° | 116.6° |
| N5 | C4 | C3 | 125.1° | 126.7° |
| C10 | C4 | C3 | 128.9° | 116.6° |
| C4 | C10 | O12 | 112.7° | 120.0° |
| C4 | C10 | O11 | 118.5° | 120.0° |
| C4 | C3 | C2 | 120.6° | 125.3° |
| C4 | C3 | C13 | 120.2° | 117.3° |
| O12 | C10 | O11 | 128.8° | 120.0° |
| C10 | O11 | HO11 | 109.5° | 114.0° |
| C2 | C3 | C13 | 119.2° | 117.3° |
| C3 | C2 | H21 | 108.5° | 109.5° |
| C3 | C2 | H22 | 107.8° | 109.5° |
| C3 | C13 | C14 | 133.6° | 120.0° |
| C3 | C13 | H13 | 113.2° | 120.0° |
| H21 | C2 | H22 | 111.8° | 109.4° |
| C14 | C13 | H13 | 113.2° | 120.0° |
| C13 | C14 | C15 | 131.3° | 120.0° |
| C13 | C14 | H14 | 114.4° | 120.0° |
| C15 | C14 | H14 | 114.4° | 120.0° |
| C14 | C15 | S16 | 122.8° | 126.2° |
| C14 | C15 | C19 | 127.6° | 126.2° |
| S16 | C15 | C19 | 109.7° | 107.7° |
| C15 | S16 | C17 | 89.4° | 90.4° |
| C15 | C19 | N18 | 114.6° | 113.8° |
| C15 | C19 | C20 | 126.9° | 123.1° |
| N18 | C19 | C20 | 118.5° | 123.1° |
| C19 | N18 | C17 | 111.7° | 117.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.4° | 109.4° |
| C19 | C20 | H203 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
| N18 | C17 | S16 | 114.7° | 110.7° |
| N18 | C17 | H17 | 122.7° | 124.7° |
| S16 | C17 | H17 | 122.7° | 124.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | N21 | C24 | 178.1° | 179.8° |
| O23 | C22 | C24 | C28 | 80.6° | 174.3° |
| O23 | C22 | C24 | N25 | 101.3° | 5.8° |
| O23 | C22 | N21 | C7 | 1.5° | 5.1° |
| O23 | C22 | N21 | HN21 | 178.5° | 175.1° |
| N21 | C22 | C24 | C28 | 97.3° | 5.9° |
| N21 | C22 | C24 | N25 | 80.8° | 174.0° |
| C22 | N21 | C7 | HN21 | 180.0° | 179.9° |
| C22 | N21 | C7 | C8 | 137.6° | 84.9° |
| C22 | N21 | C7 | C6 | 102.2° | 155.1° |
| C22 | N21 | C7 | H7 | 12.5° | 35.1° |
| C22 | C24 | C28 | N25 | 178.2° | 180.0° |
| C22 | C24 | C28 | C29 | 10.8° | 174.4° |
| C22 | C24 | C28 | N32 | 167.8° | 5.8° |
| C22 | C24 | N25 | O26 | 1.1° | 5.1° |
| C24 | C22 | N21 | C7 | 176.6° | 174.8° |
| C24 | C22 | N21 | HN21 | 3.4° | 5.1° |
| C24 | C28 | C29 | N32 | 178.7° | 179.8° |
| C24 | C28 | N32 | C31 | 179.1° | 180.0° |
| C24 | C28 | C29 | S30 | 179.0° | 179.9° |
| C24 | C28 | C29 | H29 | 1.0° | 0.1° |
| C28 | C24 | N25 | O26 | 179.1° | 174.9° |
| N25 | C24 | C28 | C29 | 171.0° | 5.6° |
| N25 | C24 | C28 | N32 | 10.4° | 174.2° |
| C24 | N25 | O26 | C27 | 165.2° | 180.0° |
| C29 | C28 | N32 | C31 | 0.4° | 0.2° |
| C28 | C29 | S30 | C31 | 0.1° | 0.3° |
| C28 | C29 | S30 | H29 | 180.0° | 179.9° |
| C28 | N32 | C31 | S30 | 0.3° | 0.0° |
| C28 | N32 | C31 | N33 | 179.7° | 179.9° |
| N32 | C28 | C29 | S30 | 0.3° | 0.3° |
| N32 | C28 | C29 | H29 | 179.7° | 179.7° |
| N32 | C31 | S30 | N33 | 180.0° | 180.0° |
| N32 | C31 | N33 | H331 | 161.0° | 0.1° |
| N32 | C31 | N33 | H332 | 41.0° | 180.0° |
| N32 | C31 | S30 | C29 | 0.1° | 0.2° |
| S30 | C31 | N33 | H331 | 19.0° | 179.9° |
| S30 | C31 | N33 | H332 | 139.0° | 0.0° |
| C31 | S30 | C29 | H29 | 179.9° | 179.8° |
| C31 | N33 | H331 | H332 | 120.0° | 179.9° |
| N33 | C31 | S30 | C29 | 179.9° | 179.8° |
| N25 | O26 | C27 | H271 | 11.5° | 180.0° |
| N25 | O26 | C27 | H272 | 131.5° | 60.0° |
| N25 | O26 | C27 | H273 | 108.4° | 60.0° |
| O26 | C27 | H271 | H272 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| N21 | C7 | C8 | C6 | 127.8° | 119.9° |
| N21 | C7 | C8 | H7 | 117.0° | 120.0° |
| N21 | C7 | C6 | H7 | 116.4° | 120.0° |
| N21 | C7 | C8 | O9 | 25.6° | 0.0° |
| N21 | C7 | C8 | H8 | 154.4° | 180.0° |
| N21 | C7 | C6 | N5 | 92.5° | 180.0° |
| N21 | C7 | C6 | S1 | 38.9° | 62.2° |
| N21 | C7 | C6 | H6 | 150.1° | 59.0° |
| HN21 | N21 | C7 | C8 | 42.4° | 94.9° |
| HN21 | N21 | C7 | C6 | 77.8° | 25.1° |
| HN21 | N21 | C7 | H7 | 167.6° | 145.0° |
| C8 | C7 | C6 | H7 | 125.1° | 120.0° |
| C7 | C8 | O9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | N5 | 26.0° | 60.0° |
| C8 | C7 | C6 | S1 | 157.4° | 57.8° |
| C8 | C7 | C6 | H6 | 91.4° | 179.0° |
| C6 | C7 | C8 | O9 | 102.2° | 119.9° |
| C6 | C7 | C8 | H8 | 77.8° | 60.0° |
| C7 | C6 | N5 | S1 | 133.5° | 119.5° |
| C7 | C6 | N5 | H6 | 114.4° | 121.0° |
| C7 | C6 | S1 | H6 | 112.8° | 121.1° |
| C7 | C6 | S1 | C2 | 98.1° | 176.3° |
| C7 | C6 | N5 | C4 | 125.0° | 164.8° |
| C7 | C6 | N5 | HN5 | 5.0° | 15.2° |
| H7 | C7 | C8 | O9 | 142.7° | 120.0° |
| H7 | C7 | C8 | H8 | 37.3° | 60.1° |
| H7 | C7 | C6 | N5 | 151.1° | 60.0° |
| H7 | C7 | C6 | S1 | 77.5° | 177.9° |
| H7 | C7 | C6 | H6 | 33.6° | 61.0° |
| N5 | C6 | S1 | H6 | 116.9° | 119.5° |
| N5 | C6 | S1 | C2 | 32.2° | 56.9° |
| C6 | N5 | C4 | HN5 | 120.0° | 180.0° |
| C6 | N5 | C4 | C10 | 172.5° | 164.7° |
| C6 | N5 | C4 | C3 | 8.6° | 15.3° |
| S1 | C6 | N5 | C4 | 8.5° | 45.3° |
| S1 | C6 | N5 | HN5 | 128.5° | 134.7° |
| C6 | S1 | C2 | C3 | 45.7° | 45.6° |
| C6 | S1 | C2 | H21 | 165.7° | 74.5° |
| C6 | S1 | C2 | H22 | 73.0° | 165.5° |
| H6 | C6 | S1 | C2 | 149.1° | 62.5° |
| H6 | C6 | N5 | C4 | 120.7° | 74.2° |
| H6 | C6 | N5 | HN5 | 119.3° | 105.8° |
| S1 | C2 | C3 | C4 | 37.3° | 21.6° |
| S1 | C2 | C3 | H21 | 120.0° | 120.0° |
| S1 | C2 | C3 | H22 | 118.7° | 120.0° |
| S1 | C2 | C3 | C13 | 144.7° | 158.4° |
| S1 | C2 | H21 | H22 | 118.8° | 120.0° |
| N5 | C4 | C10 | C3 | 178.9° | 180.0° |
| N5 | C4 | C10 | O12 | 35.3° | 174.4° |
| N5 | C4 | C10 | O11 | 144.2° | 5.6° |
| N5 | C4 | C3 | C2 | 8.0° | 1.3° |
| N5 | C4 | C3 | C13 | 174.1° | 178.7° |
| HN5 | N5 | C4 | C10 | 67.5° | 15.3° |
| HN5 | N5 | C4 | C3 | 111.4° | 164.7° |
| C4 | C10 | O12 | O11 | 179.4° | 180.0° |
| C4 | C10 | O11 | HO11 | 179.4° | 180.0° |
| C10 | C4 | C3 | C2 | 170.6° | 178.7° |
| C10 | C4 | C3 | C13 | 7.3° | 1.3° |
| C3 | C4 | C10 | O12 | 145.8° | 5.6° |
| C3 | C4 | C10 | O11 | 34.7° | 174.4° |
| C4 | C3 | C2 | C13 | 177.9° | 180.0° |
| C4 | C3 | C2 | H21 | 157.3° | 98.4° |
| C4 | C3 | C2 | H22 | 81.4° | 141.6° |
| C4 | C3 | C13 | C14 | 78.5° | 112.0° |
| C4 | C3 | C13 | H13 | 101.5° | 68.0° |
| O12 | C10 | O11 | HO11 | 0.0° | 0.0° |
| C3 | C2 | H21 | H22 | 118.8° | 120.0° |
| C2 | C3 | C13 | C14 | 103.5° | 68.0° |
| C2 | C3 | C13 | H13 | 76.4° | 112.0° |
| C13 | C3 | C2 | H21 | 24.8° | 81.5° |
| C13 | C3 | C2 | H22 | 96.5° | 38.5° |
| C3 | C13 | C14 | H13 | 180.0° | 180.0° |
| C3 | C13 | C14 | C15 | 2.3° | 9.0° |
| C3 | C13 | C14 | H14 | 177.7° | 171.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | S16 | 0.2° | 6.2° |
| C13 | C14 | C15 | C19 | 179.3° | 173.5° |
| H13 | C13 | C14 | C15 | 177.7° | 171.0° |
| H13 | C13 | C14 | H14 | 2.3° | 9.0° |
| C14 | C15 | S16 | C19 | 179.6° | 179.8° |
| C14 | C15 | C19 | N18 | 180.0° | 180.0° |
| C14 | C15 | C19 | C20 | 0.0° | 0.1° |
| C14 | C15 | S16 | C17 | 180.0° | 179.9° |
| H14 | C14 | C15 | S16 | 179.7° | 173.7° |
| H14 | C14 | C15 | C19 | 0.7° | 6.5° |
| S16 | C15 | C19 | N18 | 0.4° | 0.2° |
| S16 | C15 | C19 | C20 | 179.6° | 179.7° |
| C15 | S16 | C17 | N18 | 0.3° | 0.3° |
| C15 | S16 | C17 | H17 | 179.8° | 179.9° |
| C15 | C19 | N18 | C20 | 180.0° | 179.9° |
| C15 | C19 | C20 | H201 | 77.7° | 90.0° |
| C15 | C19 | C20 | H202 | 162.3° | 150.0° |
| C15 | C19 | C20 | H203 | 42.3° | 30.1° |
| C15 | C19 | N18 | C17 | 0.2° | 0.0° |
| C19 | C15 | S16 | C17 | 0.4° | 0.3° |
| N18 | C19 | C20 | H201 | 102.3° | 89.9° |
| N18 | C19 | C20 | H202 | 17.7° | 30.1° |
| N18 | C19 | C20 | H203 | 137.7° | 150.0° |
| C19 | N18 | C17 | S16 | 0.1° | 0.3° |
| C19 | N18 | C17 | H17 | 180.0° | 179.9° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 119.9° |
| C20 | C19 | N18 | C17 | 179.8° | 179.9° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| N18 | C17 | S16 | H17 | 180.0° | 179.8° |
