CAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.82Å | 1.77Å | |
| S1 | C6 | sing | 1.81Å | 1.78Å | |
| C2 | C3 | sing | 1.51Å | 1.41Å | |
| C2 | HC21 | sing | 1.09Å | 1.11Å | |
| C2 | HC22 | sing | 1.09Å | 1.12Å | |
| C3 | C3' | doub | 1.33Å | 1.34Å | |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C3' | HC31 | sing | 1.08Å | 1.10Å | |
| C3' | HC32 | sing | 1.08Å | 1.10Å | |
| C4 | C4' | sing | 1.49Å | 1.59Å | |
| C4 | N5 | doub | 1.28Å | 1.38Å | |
| C4' | O4A | sing | 1.35Å | 1.27Å | |
| C4' | O4B | doub | 1.21Å | 1.27Å | |
| O4A | H4AO | sing | 0.97Å | 0.95Å | |
| N5 | C6 | sing | 1.45Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | HC6 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C7 | N10 | sing | 1.46Å | 1.47Å | |
| C7 | HC7 | sing | 1.09Å | 1.12Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.35Å | 1.34Å | |
| N10 | H10N | sing | 0.97Å | 1.02Å | |
| C11 | O12 | doub | 1.22Å | 1.25Å | |
| C11 | C13 | sing | 1.48Å | 1.44Å | |
| C13 | N16 | doub | 1.30Å | 1.36Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| N16 | O17 | sing | 1.42Å | 1.46Å | |
| O17 | C18 | sing | 1.43Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.56Å | |
| C18 | C21 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.37Å | 1.43Å | Aromatic |
| C14 | N19 | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | S16 | sing | 1.79Å | 1.65Å | Aromatic |
| C15 | H15C | sing | 1.08Å | 1.10Å | |
| S16 | C17 | sing | 1.79Å | 1.67Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.41Å | |
| C17 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | H181 | sing | 0.97Å | 1.02Å | |
| N18 | H182 | sing | 0.97Å | 1.02Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | O2A | sing | 1.34Å | 1.27Å | |
| C21 | O2B | doub | 1.21Å | 1.27Å | |
| O2A | H2AO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 98.5° | 98.9° |
| S1 | C2 | C3 | 118.0° | 107.1° |
| S1 | C2 | HC21 | 109.1° | 109.9° |
| S1 | C2 | HC22 | 109.1° | 109.9° |
| S1 | C6 | N5 | 117.9° | 110.9° |
| S1 | C6 | C7 | 111.9° | 109.2° |
| S1 | C6 | HC6 | 101.6° | 109.2° |
| C3 | C2 | HC21 | 109.1° | 110.0° |
| C3 | C2 | HC22 | 109.1° | 109.9° |
| C2 | C3 | C3' | 120.8° | 120.5° |
| C2 | C3 | C4 | 120.4° | 119.1° |
| HC21 | C2 | HC22 | 101.0° | 110.0° |
| C3' | C3 | C4 | 118.8° | 120.5° |
| C3 | C3' | HC31 | 118.8° | 120.0° |
| C3 | C3' | HC32 | 120.8° | 120.0° |
| C3 | C4 | C4' | 123.9° | 117.4° |
| C3 | C4 | N5 | 117.2° | 125.2° |
| HC31 | C3' | HC32 | 120.4° | 120.0° |
| C4' | C4 | N5 | 119.0° | 117.4° |
| C4 | C4' | O4A | 118.3° | 120.0° |
| C4 | C4' | O4B | 118.6° | 120.0° |
| C4 | N5 | C6 | 125.1° | 127.5° |
| O4A | C4' | O4B | 123.1° | 120.0° |
| C4' | O4A | H4AO | 118.3° | 120.0° |
| N5 | C6 | C7 | 110.0° | 109.2° |
| N5 | C6 | HC6 | 103.8° | 109.2° |
| C7 | C6 | HC6 | 110.9° | 109.2° |
| C6 | C7 | C8 | 109.3° | 109.5° |
| C6 | C7 | N10 | 114.5° | 109.4° |
| C6 | C7 | HC7 | 106.4° | 109.5° |
| C8 | C7 | N10 | 110.6° | 109.5° |
| C8 | C7 | HC7 | 110.7° | 109.5° |
| C7 | C8 | O9 | 126.2° | 119.9° |
| C7 | C8 | HC8 | 127.6° | 120.0° |
| N10 | C7 | HC7 | 105.1° | 109.5° |
| C7 | N10 | C11 | 121.8° | 120.0° |
| C7 | N10 | H10N | 123.7° | 120.0° |
| O9 | C8 | HC8 | 106.2° | 120.0° |
| C11 | N10 | H10N | 114.6° | 120.0° |
| N10 | C11 | O12 | 122.9° | 120.0° |
| N10 | C11 | C13 | 113.3° | 120.0° |
| O12 | C11 | C13 | 123.8° | 120.0° |
| C11 | C13 | N16 | 128.2° | 120.0° |
| C11 | C13 | C14 | 121.1° | 120.0° |
| N16 | C13 | C14 | 110.7° | 120.0° |
| C13 | N16 | O17 | 116.8° | 120.0° |
| C13 | C14 | C15 | 123.3° | 120.4° |
| C13 | C14 | N19 | 130.4° | 120.4° |
| N16 | O17 | C18 | 109.3° | 106.8° |
| O17 | C18 | C19 | 109.7° | 109.5° |
| O17 | C18 | C20 | 111.4° | 109.5° |
| O17 | C18 | C21 | 109.1° | 109.5° |
| C19 | C18 | C20 | 106.5° | 109.5° |
| C19 | C18 | C21 | 108.4° | 109.5° |
| C18 | C19 | H191 | 109.8° | 109.5° |
| C18 | C19 | H192 | 112.1° | 109.5° |
| C18 | C19 | H193 | 112.1° | 109.5° |
| C20 | C18 | C21 | 111.7° | 109.5° |
| C18 | C20 | H201 | 111.4° | 109.4° |
| C18 | C20 | H202 | 111.5° | 109.4° |
| C18 | C20 | H203 | 111.4° | 109.5° |
| C18 | C21 | O2A | 119.3° | 120.0° |
| C18 | C21 | O2B | 117.4° | 120.0° |
| C15 | C14 | N19 | 106.3° | 119.2° |
| C14 | C15 | S16 | 113.9° | 100.7° |
| C14 | C15 | H15C | 116.8° | 129.6° |
| C14 | N19 | C17 | 116.7° | 121.2° |
| S16 | C15 | H15C | 129.4° | 129.6° |
| C15 | S16 | C17 | 91.8° | 97.3° |
| S16 | C17 | N18 | 123.7° | 129.2° |
| S16 | C17 | N19 | 111.4° | 101.6° |
| N18 | C17 | N19 | 124.9° | 129.2° |
| C17 | N18 | H181 | 123.7° | 120.0° |
| C17 | N18 | H182 | 107.1° | 120.0° |
| H181 | N18 | H182 | 107.2° | 120.0° |
| H191 | C19 | H192 | 112.1° | 109.4° |
| H191 | C19 | H193 | 112.2° | 109.4° |
| H192 | C19 | H193 | 98.2° | 109.5° |
| H201 | C20 | H202 | 111.5° | 109.5° |
| H201 | C20 | H203 | 111.5° | 109.5° |
| H202 | C20 | H203 | 98.9° | 109.5° |
| O2A | C21 | O2B | 123.2° | 120.0° |
| C21 | O2A | H2AO | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | HC21 | 125.2° | 119.4° |
| S1 | C2 | C3 | HC22 | 125.2° | 119.4° |
| S1 | C2 | HC21 | HC22 | 114.9° | 121.1° |
| S1 | C2 | C3 | C3' | 137.3° | 136.7° |
| S1 | C2 | C3 | C4 | 42.6° | 43.4° |
| C2 | S1 | C6 | N5 | 21.9° | 50.1° |
| C2 | S1 | C6 | C7 | 107.2° | 170.5° |
| C2 | S1 | C6 | HC6 | 134.5° | 70.2° |
| C6 | S1 | C2 | C3 | 49.2° | 57.9° |
| C6 | S1 | C2 | HC21 | 174.4° | 61.5° |
| C6 | S1 | C2 | HC22 | 76.1° | 177.3° |
| S1 | C6 | N5 | C4 | 14.5° | 25.5° |
| S1 | C6 | N5 | C7 | 130.0° | 120.3° |
| S1 | C6 | N5 | HC6 | 111.3° | 120.4° |
| S1 | C6 | C7 | HC6 | 112.6° | 119.3° |
| S1 | C6 | C7 | C8 | 172.7° | 64.3° |
| S1 | C6 | C7 | N10 | 62.6° | 175.7° |
| S1 | C6 | C7 | HC7 | 53.1° | 55.7° |
| C3 | C2 | HC21 | HC22 | 114.9° | 121.2° |
| C2 | C3 | C3' | C4 | 179.9° | 180.0° |
| C2 | C3 | C3' | HC31 | 0.1° | 6.3° |
| C2 | C3 | C3' | HC32 | 180.0° | 173.6° |
| C2 | C3 | C4 | C4' | 179.5° | 168.5° |
| C2 | C3 | C4 | N5 | 0.8° | 11.6° |
| HC21 | C2 | C3 | C3' | 12.1° | 104.0° |
| HC21 | C2 | C3 | C4 | 167.8° | 76.0° |
| HC22 | C2 | C3 | C3' | 97.4° | 17.3° |
| HC22 | C2 | C3 | C4 | 82.7° | 162.7° |
| C3 | C3' | HC31 | HC32 | 179.9° | 179.9° |
| C3' | C3 | C4 | C4' | 0.4° | 11.5° |
| C3' | C3 | C4 | N5 | 179.3° | 168.5° |
| C4 | C3 | C3' | HC31 | 180.0° | 173.7° |
| C4 | C3 | C3' | HC32 | 0.1° | 6.4° |
| C3 | C4 | C4' | N5 | 179.7° | 179.9° |
| C3 | C4 | C4' | O4A | 69.1° | 174.0° |
| C3 | C4 | C4' | O4B | 110.5° | 6.1° |
| C3 | C4 | N5 | C6 | 30.8° | 0.9° |
| C4 | C4' | O4A | O4B | 179.6° | 179.9° |
| C4 | C4' | O4A | H4AO | 180.0° | 180.0° |
| C4' | C4 | N5 | C6 | 149.4° | 179.1° |
| N5 | C4 | C4' | O4A | 111.1° | 5.9° |
| N5 | C4 | C4' | O4B | 69.3° | 174.0° |
| C4 | N5 | C6 | C7 | 144.5° | 145.9° |
| C4 | N5 | C6 | HC6 | 96.8° | 94.8° |
| O4B | C4' | O4A | H4AO | 0.4° | 0.1° |
| N5 | C6 | C7 | HC6 | 114.2° | 119.4° |
| N5 | C6 | C7 | C8 | 54.2° | 174.3° |
| N5 | C6 | C7 | N10 | 70.5° | 54.3° |
| N5 | C6 | C7 | HC7 | 173.8° | 65.6° |
| C6 | C7 | C8 | N10 | 127.0° | 120.0° |
| C6 | C7 | C8 | HC7 | 116.9° | 120.0° |
| C6 | C7 | N10 | HC7 | 116.4° | 120.0° |
| C6 | C7 | C8 | O9 | 105.8° | 120.0° |
| C6 | C7 | C8 | HC8 | 74.2° | 60.0° |
| C6 | C7 | N10 | C11 | 97.8° | 155.0° |
| C6 | C7 | N10 | H10N | 82.2° | 25.0° |
| HC6 | C6 | C7 | C8 | 60.0° | 55.0° |
| HC6 | C6 | C7 | N10 | 175.3° | 65.0° |
| HC6 | C6 | C7 | HC7 | 59.6° | 175.0° |
| C8 | C7 | N10 | HC7 | 119.5° | 120.0° |
| C7 | C8 | O9 | HC8 | 180.0° | 180.0° |
| C8 | C7 | N10 | C11 | 138.1° | 85.0° |
| C8 | C7 | N10 | H10N | 41.9° | 95.0° |
| N10 | C7 | C8 | O9 | 21.2° | 0.0° |
| N10 | C7 | C8 | HC8 | 158.9° | 180.0° |
| C7 | N10 | C11 | H10N | 180.0° | 180.0° |
| C7 | N10 | C11 | O12 | 0.2° | 3.5° |
| C7 | N10 | C11 | C13 | 178.8° | 176.5° |
| HC7 | C7 | C8 | O9 | 137.3° | 120.0° |
| HC7 | C7 | C8 | HC8 | 42.8° | 60.0° |
| HC7 | C7 | N10 | C11 | 18.6° | 35.0° |
| HC7 | C7 | N10 | H10N | 161.4° | 145.0° |
| N10 | C11 | O12 | C13 | 178.8° | 180.0° |
| N10 | C11 | C13 | N16 | 67.7° | 170.9° |
| N10 | C11 | C13 | C14 | 114.7° | 9.2° |
| H10N | N10 | C11 | O12 | 179.8° | 176.5° |
| H10N | N10 | C11 | C13 | 1.3° | 3.5° |
| O12 | C11 | C13 | N16 | 113.4° | 9.1° |
| O12 | C11 | C13 | C14 | 64.2° | 170.8° |
| C11 | C13 | N16 | C14 | 177.8° | 180.0° |
| C11 | C13 | N16 | O17 | 0.8° | 5.8° |
| C11 | C13 | C14 | C15 | 5.3° | 166.6° |
| C11 | C13 | C14 | N19 | 174.9° | 13.0° |
| C13 | N16 | O17 | C18 | 167.0° | 180.0° |
| N16 | C13 | C14 | C15 | 172.7° | 13.4° |
| N16 | C13 | C14 | N19 | 7.1° | 166.9° |
| C14 | C13 | N16 | O17 | 177.0° | 174.1° |
| C13 | C14 | C15 | N19 | 179.9° | 179.7° |
| C13 | C14 | C15 | S16 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15C | 0.4° | 0.1° |
| C13 | C14 | N19 | C17 | 179.8° | 179.7° |
| N16 | O17 | C18 | C19 | 153.1° | 60.0° |
| N16 | O17 | C18 | C20 | 35.5° | 60.0° |
| N16 | O17 | C18 | C21 | 88.3° | 180.0° |
| O17 | C18 | C19 | C20 | 120.7° | 120.0° |
| O17 | C18 | C19 | C21 | 119.0° | 120.0° |
| O17 | C18 | C20 | C21 | 122.3° | 120.0° |
| O17 | C18 | C19 | H191 | 180.0° | 180.0° |
| O17 | C18 | C19 | H192 | 54.7° | 60.0° |
| O17 | C18 | C19 | H193 | 54.7° | 60.0° |
| O17 | C18 | C20 | H201 | 180.0° | 60.0° |
| O17 | C18 | C20 | H202 | 54.7° | 60.0° |
| O17 | C18 | C20 | H203 | 54.8° | 180.0° |
| O17 | C18 | C21 | O2A | 119.1° | 180.0° |
| O17 | C18 | C21 | O2B | 60.7° | 0.0° |
| C19 | C18 | C20 | C21 | 118.1° | 120.0° |
| C18 | C19 | H191 | H192 | 125.3° | 120.0° |
| C18 | C19 | H191 | H193 | 125.4° | 120.0° |
| C18 | C19 | H192 | H193 | 118.0° | 120.1° |
| C19 | C18 | C20 | H201 | 60.4° | 60.0° |
| C19 | C18 | C20 | H202 | 64.9° | 180.0° |
| C19 | C18 | C20 | H203 | 174.4° | 60.0° |
| C19 | C18 | C21 | O2A | 121.5° | 60.0° |
| C19 | C18 | C21 | O2B | 58.8° | 120.0° |
| C20 | C18 | C19 | H191 | 59.3° | 60.0° |
| C20 | C18 | C19 | H192 | 175.4° | 180.0° |
| C20 | C18 | C19 | H193 | 66.0° | 60.0° |
| C18 | C20 | H201 | H202 | 125.3° | 120.0° |
| C18 | C20 | H201 | H203 | 125.2° | 120.0° |
| C18 | C20 | H202 | H203 | 117.3° | 120.0° |
| C20 | C18 | C21 | O2A | 4.5° | 60.0° |
| C20 | C18 | C21 | O2B | 175.7° | 120.0° |
| C21 | C18 | C19 | H191 | 60.9° | 60.0° |
| C21 | C18 | C19 | H192 | 64.3° | 60.0° |
| C21 | C18 | C19 | H193 | 173.7° | 180.0° |
| C21 | C18 | C20 | H201 | 57.7° | 180.0° |
| C21 | C18 | C20 | H202 | 177.0° | 60.0° |
| C21 | C18 | C20 | H203 | 67.5° | 60.0° |
| C18 | C21 | O2A | O2B | 179.8° | 180.0° |
| C18 | C21 | O2A | H2AO | 180.0° | 180.0° |
| C14 | C15 | S16 | H15C | 180.0° | 179.9° |
| C14 | C15 | S16 | C17 | 0.6° | 0.0° |
| C15 | C14 | N19 | C17 | 0.3° | 0.6° |
| N19 | C14 | C15 | S16 | 0.2° | 0.3° |
| N19 | C14 | C15 | H15C | 179.7° | 179.8° |
| C14 | N19 | C17 | S16 | 0.8° | 0.5° |
| C14 | N19 | C17 | N18 | 178.3° | 179.8° |
| C15 | S16 | C17 | N18 | 178.3° | 179.9° |
| C15 | S16 | C17 | N19 | 0.8° | 0.2° |
| H15C | C15 | S16 | C17 | 179.4° | 179.9° |
| S16 | C17 | N18 | N19 | 179.0° | 179.6° |
| S16 | C17 | N18 | H181 | 180.0° | 0.0° |
| S16 | C17 | N18 | H182 | 54.7° | 180.0° |
| C17 | N18 | H181 | H182 | 125.2° | 180.0° |
| N19 | C17 | N18 | H181 | 1.0° | 179.6° |
| N19 | C17 | N18 | H182 | 124.3° | 0.4° |
| H191 | C19 | H192 | H193 | 118.0° | 119.9° |
| H201 | C20 | H202 | H203 | 117.5° | 120.0° |
| O2B | C21 | O2A | H2AO | 0.2° | 0.0° |
