SE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N28 | C26 | doub | 1.31Å | 1.29Å | |
| S23 | C22 | sing | 1.71Å | 1.62Å | Aromatic |
| S23 | C24 | sing | 1.76Å | 1.59Å | Aromatic |
| C22 | C21 | doub | 1.35Å | 1.45Å | Aromatic |
| C26 | C24 | sing | 1.47Å | 1.48Å | |
| C26 | N27 | sing | 1.38Å | 1.42Å | |
| C24 | C25 | doub | 1.35Å | 1.45Å | Aromatic |
| C21 | C25 | sing | 1.39Å | 1.46Å | Aromatic |
| C21 | C17 | sing | 1.48Å | 1.53Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | N14 | sing | 1.40Å | 1.52Å | |
| N14 | C12 | sing | 1.35Å | 1.45Å | |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| C02 | N04 | sing | 1.47Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.57Å | |
| N04 | C05 | sing | 1.40Å | 1.54Å | |
| C06 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | CL09 | sing | 1.74Å | 1.83Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N28 | C26 | C24 | 115.7° | 120.0° |
| N28 | C26 | N27 | 124.8° | 120.0° |
| C26 | N28 | H281 | 112.0° | 120.0° |
| C22 | S23 | C24 | 100.6° | 91.7° |
| S23 | C22 | C21 | 108.0° | 110.7° |
| S23 | C22 | H221 | 126.0° | 124.6° |
| S23 | C24 | C26 | 125.6° | 125.2° |
| S23 | C24 | C25 | 110.8° | 109.5° |
| C22 | C21 | C25 | 112.1° | 114.5° |
| C22 | C21 | C17 | 125.4° | 122.7° |
| C21 | C22 | H221 | 126.0° | 124.6° |
| C24 | C26 | N27 | 119.5° | 120.0° |
| C26 | C24 | C25 | 123.6° | 125.3° |
| C26 | N27 | H272 | 120.0° | 120.1° |
| C26 | N27 | H271 | 120.0° | 120.0° |
| C24 | C25 | C21 | 108.5° | 113.6° |
| C24 | C25 | H251 | 125.7° | 123.2° |
| C25 | C21 | C17 | 122.5° | 122.8° |
| C21 | C25 | H251 | 125.7° | 123.3° |
| C21 | C17 | C18 | 118.9° | 120.1° |
| C21 | C17 | C16 | 119.4° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | C16 | 121.7° | 119.8° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.2° | 120.2° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | H191 | 120.4° | 119.9° |
| C17 | C16 | C15 | 118.2° | 119.8° |
| C17 | C16 | H161 | 120.9° | 120.1° |
| C19 | C20 | C15 | 120.6° | 120.2° |
| C20 | C19 | H191 | 120.4° | 119.9° |
| C19 | C20 | H201 | 119.7° | 119.9° |
| C16 | C15 | C20 | 120.6° | 120.0° |
| C16 | C15 | N14 | 121.4° | 120.0° |
| C15 | C16 | H161 | 120.9° | 120.1° |
| C20 | C15 | N14 | 118.1° | 120.0° |
| C15 | C20 | H201 | 119.7° | 119.9° |
| C15 | N14 | C12 | 122.9° | 120.0° |
| C15 | N14 | H141 | 118.6° | 120.0° |
| N14 | C12 | O13 | 123.0° | 120.0° |
| N14 | C12 | C02 | 117.4° | 120.0° |
| C12 | N14 | H141 | 118.5° | 120.0° |
| O13 | C12 | C02 | 119.5° | 120.0° |
| C12 | C02 | C01 | 102.3° | 109.5° |
| C12 | C02 | N04 | 105.9° | 109.5° |
| C12 | C02 | C03 | 114.5° | 109.5° |
| C01 | C02 | N04 | 128.9° | 109.5° |
| C01 | C02 | C03 | 100.7° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| N04 | C02 | C03 | 105.0° | 109.5° |
| C02 | N04 | C05 | 120.6° | 120.0° |
| C02 | N04 | H041 | 106.6° | 120.0° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| N04 | C05 | C06 | 121.0° | 120.1° |
| N04 | C05 | C11 | 121.7° | 120.1° |
| C05 | N04 | H041 | 106.6° | 120.0° |
| C05 | C06 | C07 | 121.9° | 119.9° |
| C06 | C05 | C11 | 117.3° | 119.9° |
| C05 | C06 | H061 | 119.0° | 120.0° |
| C06 | C07 | C08 | 118.7° | 120.1° |
| C07 | C06 | H061 | 119.0° | 120.1° |
| C06 | C07 | H071 | 120.7° | 119.9° |
| C05 | C11 | C10 | 122.0° | 120.0° |
| C05 | C11 | H111 | 119.0° | 120.0° |
| C07 | C08 | C10 | 121.5° | 120.1° |
| C07 | C08 | CL09 | 119.6° | 119.9° |
| C08 | C07 | H071 | 120.6° | 120.0° |
| C11 | C10 | C08 | 118.5° | 120.1° |
| C11 | C10 | H101 | 120.7° | 120.0° |
| C10 | C11 | H111 | 119.0° | 120.0° |
| C10 | C08 | CL09 | 118.9° | 120.0° |
| C08 | C10 | H101 | 120.7° | 119.9° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.4° |
| H033 | C03 | H031 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H272 | N27 | H271 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N28 | C26 | C24 | S23 | 10.0° | 179.6° |
| N28 | C26 | C24 | N27 | 177.6° | 180.0° |
| N28 | C26 | C24 | C25 | 169.1° | 0.0° |
| N28 | C26 | N27 | H272 | 177.4° | 179.9° |
| N28 | C26 | N27 | H271 | 2.7° | 0.0° |
| S23 | C22 | C21 | H221 | 180.0° | 179.9° |
| C22 | S23 | C24 | C26 | 178.7° | 180.0° |
| C22 | S23 | C24 | C25 | 0.5° | 0.3° |
| S23 | C22 | C21 | C25 | 0.4° | 0.1° |
| S23 | C22 | C21 | C17 | 179.3° | 179.7° |
| C24 | S23 | C22 | C21 | 0.5° | 0.1° |
| S23 | C24 | C26 | C25 | 179.2° | 179.6° |
| S23 | C24 | C26 | N27 | 172.4° | 0.3° |
| S23 | C24 | C25 | C21 | 0.3° | 0.4° |
| C24 | S23 | C22 | H221 | 179.4° | 179.8° |
| S23 | C24 | C25 | H251 | 179.7° | 179.7° |
| C22 | C21 | C25 | C24 | 0.1° | 0.3° |
| C22 | C21 | C25 | C17 | 179.8° | 179.6° |
| C22 | C21 | C17 | C18 | 11.8° | 179.7° |
| C22 | C21 | C17 | C16 | 168.4° | 0.3° |
| C22 | C21 | C25 | H251 | 179.9° | 179.8° |
| C26 | C24 | C25 | C21 | 179.0° | 179.9° |
| C26 | C24 | C25 | H251 | 1.0° | 0.0° |
| C24 | C26 | N27 | H272 | 0.0° | 0.1° |
| C24 | C26 | N28 | H281 | 177.4° | 179.9° |
| C24 | C26 | N27 | H271 | 180.0° | 180.0° |
| N27 | C26 | C24 | C25 | 8.4° | 180.0° |
| C26 | N27 | H272 | H271 | 180.0° | 179.9° |
| N27 | C26 | N28 | H281 | 0.0° | 0.0° |
| C24 | C25 | C21 | H251 | 180.0° | 179.9° |
| C24 | C25 | C21 | C17 | 179.7° | 180.0° |
| C25 | C21 | C17 | C18 | 168.0° | 0.1° |
| C25 | C21 | C17 | C16 | 11.9° | 180.0° |
| C25 | C21 | C22 | H221 | 179.6° | 180.0° |
| C21 | C17 | C18 | C16 | 179.9° | 180.0° |
| C21 | C17 | C18 | C19 | 180.0° | 179.9° |
| C21 | C17 | C16 | C15 | 179.7° | 180.0° |
| C21 | C17 | C16 | H161 | 0.3° | 0.0° |
| C21 | C17 | C18 | H181 | 0.1° | 0.0° |
| C17 | C21 | C22 | H221 | 0.7° | 0.4° |
| C17 | C21 | C25 | H251 | 0.4° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H161 | 179.8° | 180.0° |
| C17 | C18 | C19 | H191 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.6° |
| C18 | C19 | C20 | C15 | 0.2° | 0.6° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.4° | 0.2° |
| C17 | C16 | C15 | N14 | 179.6° | 180.0° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C19 | C20 | C15 | C16 | 0.2° | 0.5° |
| C19 | C20 | C15 | H201 | 180.0° | 179.5° |
| C19 | C20 | C15 | N14 | 179.4° | 179.7° |
| C20 | C19 | C18 | H181 | 179.6° | 179.7° |
| C16 | C15 | C20 | N14 | 179.2° | 179.8° |
| C16 | C15 | N14 | C12 | 25.8° | 152.8° |
| C16 | C15 | C20 | H201 | 179.9° | 180.0° |
| C16 | C15 | N14 | H141 | 154.3° | 27.2° |
| C20 | C15 | N14 | C12 | 155.0° | 27.4° |
| C20 | C15 | C16 | H161 | 179.7° | 179.8° |
| C15 | C20 | C19 | H191 | 179.8° | 179.8° |
| C20 | C15 | N14 | H141 | 25.0° | 152.5° |
| C15 | N14 | C12 | H141 | 180.0° | 179.9° |
| C15 | N14 | C12 | O13 | 0.3° | 4.7° |
| C15 | N14 | C12 | C02 | 179.9° | 175.3° |
| N14 | C15 | C16 | H161 | 0.4° | 0.0° |
| N14 | C15 | C20 | H201 | 0.6° | 0.2° |
| N14 | C12 | O13 | C02 | 179.8° | 179.9° |
| N14 | C12 | C02 | C01 | 102.9° | 85.0° |
| N14 | C12 | C02 | N04 | 34.0° | 35.0° |
| N14 | C12 | C02 | C03 | 149.2° | 155.0° |
| O13 | C12 | C02 | C01 | 77.3° | 94.9° |
| O13 | C12 | C02 | N04 | 145.8° | 145.0° |
| O13 | C12 | C02 | C03 | 30.7° | 25.0° |
| O13 | C12 | N14 | H141 | 179.7° | 175.3° |
| C12 | C02 | C01 | N04 | 122.4° | 120.0° |
| C12 | C02 | C01 | C03 | 118.2° | 120.0° |
| C12 | C02 | N04 | C03 | 121.5° | 120.0° |
| C12 | C02 | N04 | C05 | 61.2° | 60.9° |
| C12 | C02 | C01 | H013 | 180.0° | 64.9° |
| C12 | C02 | C01 | H011 | 60.0° | 175.0° |
| C12 | C02 | C01 | H012 | 60.0° | 55.1° |
| C12 | C02 | C03 | H033 | 180.0° | 65.3° |
| C12 | C02 | C03 | H032 | 60.0° | 174.7° |
| C12 | C02 | C03 | H031 | 60.0° | 54.7° |
| C12 | C02 | N04 | H041 | 60.4° | 119.1° |
| C02 | C12 | N14 | H141 | 0.1° | 4.6° |
| C01 | C02 | N04 | C03 | 117.6° | 120.0° |
| C01 | C02 | N04 | C05 | 177.9° | 179.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 71.1° | 174.7° |
| C01 | C02 | C03 | H032 | 48.9° | 54.7° |
| C01 | C02 | C03 | H031 | 168.9° | 65.3° |
| C01 | C02 | N04 | H041 | 60.6° | 0.9° |
| C02 | N04 | C05 | H041 | 121.6° | 180.0° |
| C02 | N04 | C05 | C06 | 1.8° | 8.0° |
| C02 | N04 | C05 | C11 | 179.3° | 171.9° |
| N04 | C02 | C01 | H013 | 57.6° | 175.1° |
| N04 | C02 | C01 | H011 | 62.4° | 55.0° |
| N04 | C02 | C01 | H012 | 177.6° | 65.0° |
| N04 | C02 | C03 | H033 | 64.3° | 54.7° |
| N04 | C02 | C03 | H032 | 175.7° | 65.3° |
| N04 | C02 | C03 | H031 | 55.7° | 174.7° |
| C03 | C02 | N04 | C05 | 60.3° | 59.1° |
| C03 | C02 | C01 | H013 | 61.8° | 55.1° |
| C03 | C02 | C01 | H011 | 178.2° | 65.0° |
| C03 | C02 | C01 | H012 | 58.2° | 175.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | N04 | H041 | 178.1° | 120.9° |
| N04 | C05 | C06 | C11 | 179.0° | 179.9° |
| N04 | C05 | C06 | C07 | 179.8° | 180.0° |
| N04 | C05 | C11 | C10 | 179.7° | 180.0° |
| N04 | C05 | C11 | H111 | 0.3° | 0.1° |
| N04 | C05 | C06 | H061 | 0.2° | 0.1° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.3° | 0.2° |
| C06 | C05 | C11 | C10 | 1.3° | 0.1° |
| C06 | C05 | C11 | H111 | 178.7° | 180.0° |
| C05 | C06 | C07 | H071 | 178.7° | 180.0° |
| C06 | C05 | N04 | H041 | 119.7° | 172.0° |
| C07 | C06 | C05 | C11 | 1.2° | 0.1° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C10 | 1.4° | 0.5° |
| C06 | C07 | C08 | CL09 | 178.1° | 180.0° |
| C05 | C11 | C10 | H111 | 180.0° | 180.0° |
| C05 | C11 | C10 | C08 | 1.5° | 0.2° |
| C05 | C11 | C10 | H101 | 178.5° | 179.9° |
| C11 | C05 | C06 | H061 | 178.8° | 179.9° |
| C11 | C05 | N04 | H041 | 59.2° | 8.1° |
| C07 | C08 | C10 | C11 | 1.5° | 0.5° |
| C07 | C08 | C10 | CL09 | 179.5° | 179.5° |
| C07 | C08 | C10 | H101 | 178.5° | 179.8° |
| C08 | C07 | C06 | H061 | 178.7° | 179.8° |
| C11 | C10 | C08 | H101 | 180.0° | 179.7° |
| C11 | C10 | C08 | CL09 | 178.0° | 180.0° |
| C08 | C10 | C11 | H111 | 178.5° | 179.7° |
| C10 | C08 | C07 | H071 | 178.5° | 179.7° |
| CL09 | C08 | C10 | H101 | 2.0° | 0.3° |
| CL09 | C08 | C07 | H071 | 1.9° | 0.2° |
| H101 | C10 | C11 | H111 | 1.5° | 0.0° |
| H181 | C18 | C19 | H191 | 0.4° | 0.1° |
| H191 | C19 | C20 | H201 | 0.2° | 0.3° |
| H013 | C01 | H011 | H012 | 120.0° | 119.9° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 1.3° | 0.1° |
