UHJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | doub | 1.30Å | 1.24Å | |
| C18 | N20 | sing | 1.37Å | 1.53Å | |
| C18 | S17 | sing | 1.77Å | 1.68Å | |
| N20 | C21 | sing | 1.32Å | 1.62Å | |
| S17 | C16 | sing | 1.77Å | 1.68Å | |
| C21 | O22 | doub | 1.22Å | 1.19Å | |
| C21 | C16 | sing | 1.47Å | 1.56Å | |
| C16 | C15 | doub | 1.36Å | 1.33Å | |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.52Å | |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| N05 | C06 | sing | 1.40Å | 1.43Å | |
| N05 | S02 | sing | 1.66Å | 1.65Å | |
| C06 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| O03 | S02 | doub | 1.42Å | 1.45Å | |
| C23 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C09 | sing | 1.48Å | 1.51Å | |
| C12 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| N24 | C25 | sing | 1.32Å | 1.32Å | Aromatic |
| O04 | S02 | doub | 1.42Å | 1.45Å | |
| S02 | C01 | sing | 1.81Å | 1.80Å | |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | N20 | 121.8° | 126.6° |
| N19 | C18 | S17 | 128.8° | 126.6° |
| C18 | N19 | H191 | 112.0° | 120.0° |
| N20 | C18 | S17 | 109.4° | 106.7° |
| C18 | N20 | C21 | 110.4° | 118.6° |
| C18 | N20 | H201 | 124.8° | 120.7° |
| C18 | S17 | C16 | 102.7° | 94.8° |
| N20 | C21 | O22 | 123.8° | 122.3° |
| N20 | C21 | C16 | 107.3° | 115.3° |
| C21 | N20 | H201 | 124.8° | 120.7° |
| S17 | C16 | C21 | 110.1° | 104.6° |
| S17 | C16 | C15 | 130.7° | 127.7° |
| O22 | C21 | C16 | 128.8° | 122.4° |
| C21 | C16 | C15 | 119.1° | 127.7° |
| C16 | C15 | C14 | 122.4° | 120.0° |
| C16 | C15 | H151 | 118.8° | 120.0° |
| C08 | C07 | C06 | 120.5° | 120.1° |
| C07 | C08 | C09 | 117.7° | 119.9° |
| C08 | C07 | H071 | 119.8° | 119.9° |
| C07 | C08 | H081 | 121.1° | 120.1° |
| C07 | C06 | N05 | 112.1° | 120.0° |
| C07 | C06 | C11 | 123.1° | 120.1° |
| C06 | C07 | H071 | 119.8° | 120.0° |
| C15 | C14 | C13 | 121.2° | 120.6° |
| C15 | C14 | C23 | 119.0° | 120.5° |
| C14 | C15 | H151 | 118.8° | 120.0° |
| C08 | C09 | C12 | 116.0° | 120.1° |
| C08 | C09 | C10 | 122.5° | 119.9° |
| C09 | C08 | H081 | 121.2° | 120.0° |
| C13 | C14 | C23 | 119.8° | 118.9° |
| C14 | C13 | C12 | 119.0° | 118.2° |
| C14 | C13 | H131 | 120.5° | 120.9° |
| C14 | C23 | N24 | 119.7° | 120.8° |
| C14 | C23 | H231 | 120.2° | 119.6° |
| C13 | C12 | C09 | 123.4° | 120.5° |
| C13 | C12 | C25 | 118.5° | 119.1° |
| C12 | C13 | H131 | 120.5° | 120.9° |
| C06 | N05 | S02 | 122.6° | 120.0° |
| N05 | C06 | C11 | 124.8° | 119.9° |
| C06 | N05 | H051 | 106.1° | 120.0° |
| N05 | S02 | O03 | 111.4° | 104.3° |
| N05 | S02 | O04 | 117.2° | 104.3° |
| N05 | S02 | C01 | 110.0° | 104.5° |
| S02 | N05 | H051 | 106.1° | 119.9° |
| C06 | C11 | C10 | 116.1° | 120.1° |
| C06 | C11 | H111 | 122.0° | 120.0° |
| O03 | S02 | O04 | 98.0° | 121.0° |
| O03 | S02 | C01 | 106.4° | 110.6° |
| C23 | N24 | C25 | 121.6° | 122.0° |
| N24 | C23 | H231 | 120.2° | 119.6° |
| C09 | C12 | C25 | 117.9° | 120.4° |
| C12 | C09 | C10 | 121.4° | 120.0° |
| C12 | C25 | N24 | 121.3° | 121.0° |
| C12 | C25 | H251 | 119.3° | 119.5° |
| C09 | C10 | C11 | 120.1° | 119.9° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| N24 | C25 | H251 | 119.4° | 119.4° |
| O04 | S02 | C01 | 112.8° | 110.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| C11 | C10 | H101 | 120.0° | 120.1° |
| C10 | C11 | H111 | 121.9° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | N20 | S17 | 179.2° | 179.7° |
| N19 | C18 | N20 | C21 | 179.5° | 180.0° |
| N19 | C18 | S17 | C16 | 179.1° | 179.9° |
| N19 | C18 | N20 | H201 | 0.5° | 0.3° |
| C18 | N20 | C21 | H201 | 180.0° | 179.7° |
| N20 | C18 | S17 | C16 | 1.8° | 0.4° |
| C18 | N20 | C21 | O22 | 179.9° | 179.9° |
| C18 | N20 | C21 | C16 | 0.3° | 0.0° |
| N20 | C18 | N19 | H191 | 179.0° | 180.0° |
| S17 | C18 | N20 | C21 | 1.4° | 0.3° |
| C18 | S17 | C16 | C21 | 1.6° | 0.3° |
| C18 | S17 | C16 | C15 | 179.7° | 180.0° |
| S17 | C18 | N19 | H191 | 0.0° | 0.4° |
| S17 | C18 | N20 | H201 | 178.6° | 180.0° |
| N20 | C21 | C16 | S17 | 0.9° | 0.3° |
| N20 | C21 | O22 | C16 | 179.6° | 179.9° |
| N20 | C21 | C16 | C15 | 179.3° | 180.0° |
| S17 | C16 | C21 | O22 | 178.7° | 179.8° |
| S17 | C16 | C21 | C15 | 178.3° | 179.7° |
| S17 | C16 | C15 | C14 | 13.8° | 7.3° |
| S17 | C16 | C15 | H151 | 166.3° | 172.7° |
| O22 | C21 | C16 | C15 | 0.4° | 0.1° |
| O22 | C21 | N20 | H201 | 0.1° | 0.2° |
| C21 | C16 | C15 | C14 | 164.2° | 172.4° |
| C21 | C16 | C15 | H151 | 15.8° | 7.7° |
| C16 | C21 | N20 | H201 | 179.7° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 54.8° | 25.6° |
| C16 | C15 | C14 | C23 | 125.0° | 154.4° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C08 | C07 | C06 | N05 | 178.5° | 179.7° |
| C08 | C07 | C06 | C11 | 2.2° | 0.1° |
| C07 | C08 | C09 | C12 | 175.5° | 179.9° |
| C07 | C08 | C09 | C10 | 0.8° | 0.1° |
| C06 | C07 | C08 | C09 | 1.2° | 0.1° |
| C07 | C06 | N05 | C11 | 179.3° | 179.8° |
| C07 | C06 | N05 | S02 | 175.4° | 76.1° |
| C07 | C06 | C11 | C10 | 2.5° | 0.1° |
| C06 | C07 | C08 | H081 | 178.7° | 180.0° |
| C07 | C06 | C11 | H111 | 177.5° | 180.0° |
| C07 | C06 | N05 | H051 | 53.6° | 103.9° |
| C15 | C14 | C13 | C23 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 179.1° | 180.0° |
| C15 | C14 | C23 | N24 | 179.3° | 180.0° |
| C15 | C14 | C13 | H131 | 1.0° | 0.1° |
| C15 | C14 | C23 | H231 | 0.7° | 0.1° |
| C08 | C09 | C12 | C13 | 20.6° | 179.8° |
| C08 | C09 | C12 | C10 | 176.4° | 180.0° |
| C08 | C09 | C12 | C25 | 154.4° | 0.0° |
| C08 | C09 | C10 | C11 | 1.3° | 0.1° |
| C09 | C08 | C07 | H071 | 178.8° | 180.0° |
| C08 | C09 | C10 | H101 | 178.8° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C13 | C14 | C23 | N24 | 0.5° | 0.0° |
| C14 | C13 | C12 | C09 | 177.7° | 180.0° |
| C14 | C13 | C12 | C25 | 2.7° | 0.2° |
| C13 | C14 | C15 | H151 | 125.2° | 154.5° |
| C13 | C14 | C23 | H231 | 179.5° | 180.0° |
| C23 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C23 | N24 | H231 | 180.0° | 179.9° |
| C14 | C23 | N24 | C25 | 0.5° | 0.3° |
| C23 | C14 | C13 | H131 | 178.9° | 180.0° |
| C23 | C14 | C15 | H151 | 54.9° | 25.6° |
| C13 | C12 | C09 | C25 | 175.0° | 179.8° |
| C13 | C12 | C09 | C10 | 163.0° | 0.2° |
| C13 | C12 | C25 | N24 | 2.7° | 0.5° |
| C13 | C12 | C25 | H251 | 177.2° | 179.8° |
| C06 | N05 | S02 | H051 | 121.8° | 180.0° |
| C06 | N05 | S02 | O03 | 167.7° | 179.8° |
| C06 | N05 | S02 | O04 | 56.1° | 52.0° |
| C06 | N05 | S02 | C01 | 74.6° | 64.0° |
| N05 | C06 | C11 | C10 | 178.2° | 179.7° |
| N05 | C06 | C07 | H071 | 1.5° | 0.3° |
| N05 | C06 | C11 | H111 | 1.7° | 0.2° |
| S02 | N05 | C06 | C11 | 5.3° | 103.7° |
| N05 | S02 | O03 | O04 | 123.4° | 116.8° |
| N05 | S02 | O03 | C01 | 119.9° | 111.8° |
| N05 | S02 | O04 | C01 | 129.3° | 111.7° |
| N05 | S02 | C01 | H013 | 180.0° | 55.1° |
| N05 | S02 | C01 | H011 | 60.0° | 175.2° |
| N05 | S02 | C01 | H012 | 60.0° | 64.8° |
| C06 | C11 | C10 | C09 | 2.0° | 0.1° |
| C06 | C11 | C10 | H111 | 180.0° | 179.9° |
| C11 | C06 | C07 | H071 | 177.8° | 180.0° |
| C06 | C11 | C10 | H101 | 178.0° | 180.0° |
| C11 | C06 | N05 | H051 | 127.1° | 76.3° |
| O03 | S02 | O04 | C01 | 111.6° | 131.5° |
| O03 | S02 | C01 | H013 | 59.2° | 166.8° |
| O03 | S02 | C01 | H011 | 179.2° | 73.1° |
| O03 | S02 | C01 | H012 | 60.8° | 46.9° |
| O03 | S02 | N05 | H051 | 70.5° | 0.2° |
| C23 | N24 | C25 | C12 | 1.1° | 0.6° |
| C23 | N24 | C25 | H251 | 178.9° | 179.8° |
| C09 | C12 | C25 | N24 | 178.0° | 179.7° |
| C12 | C09 | C10 | C11 | 174.9° | 179.9° |
| C12 | C09 | C08 | H081 | 4.5° | 0.0° |
| C12 | C09 | C10 | H101 | 5.1° | 0.0° |
| C09 | C12 | C13 | H131 | 2.3° | 0.0° |
| C09 | C12 | C25 | H251 | 2.0° | 0.0° |
| C25 | C12 | C09 | C10 | 22.0° | 180.0° |
| C12 | C25 | N24 | H251 | 180.0° | 179.7° |
| C25 | C12 | C13 | H131 | 177.3° | 179.8° |
| C09 | C10 | C11 | H101 | 180.0° | 179.9° |
| C10 | C09 | C08 | H081 | 179.2° | 180.0° |
| C09 | C10 | C11 | H111 | 178.0° | 180.0° |
| C25 | N24 | C23 | H231 | 179.5° | 179.7° |
| O04 | S02 | C01 | H013 | 47.1° | 56.4° |
| O04 | S02 | C01 | H011 | 72.9° | 63.6° |
| O04 | S02 | C01 | H012 | 167.1° | 176.4° |
| O04 | S02 | N05 | H051 | 177.8° | 128.1° |
| S02 | C01 | H013 | H011 | 120.0° | 120.1° |
| S02 | C01 | H013 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | S02 | N05 | H051 | 47.2° | 115.9° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H071 | C07 | C08 | H081 | 1.2° | 0.1° |
| H101 | C10 | C11 | H111 | 2.0° | 0.1° |
