4SP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.45Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.27Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.31Å | |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | O6 | sing | 1.43Å | 1.48Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.61Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | S23 | sing | 1.76Å | 1.74Å | |
| C21 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N26 | S23 | sing | 1.66Å | 1.58Å | |
| N26 | H261 | sing | 0.97Å | 1.02Å | |
| N26 | H262 | sing | 0.97Å | 1.02Å | |
| N1 | C6 | sing | 1.33Å | 1.31Å | Aromatic |
| C6 | O6 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.33Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.31Å | Aromatic |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C4 | N3 | doub | 1.33Å | 1.40Å | Aromatic |
| N2 | C17 | sing | 1.40Å | 1.38Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| S23 | O24 | doub | 1.42Å | 1.46Å | |
| S23 | O25 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.3° | 122.2° |
| N1 | C2 | N2 | 119.7° | 118.9° |
| C2 | N1 | C6 | 117.4° | 121.2° |
| N3 | C2 | N2 | 121.5° | 118.8° |
| C2 | N3 | C4 | 125.4° | 120.5° |
| C2 | N2 | C17 | 123.4° | 120.0° |
| C2 | N2 | H2 | 118.3° | 120.0° |
| N7 | C8 | N9 | 112.4° | 110.0° |
| N7 | C8 | H8 | 123.8° | 125.0° |
| C8 | N7 | C5 | 105.4° | 109.4° |
| N9 | C8 | H8 | 123.8° | 125.0° |
| C8 | N9 | C4 | 105.2° | 107.4° |
| C8 | N9 | H9 | 127.4° | 126.3° |
| C11 | C10 | O6 | 107.9° | 109.5° |
| C11 | C10 | H101 | 112.8° | 109.5° |
| C11 | C10 | H102 | 112.8° | 109.5° |
| C10 | C11 | C12 | 116.0° | 109.5° |
| C10 | C11 | C16 | 113.5° | 109.5° |
| C10 | C11 | H11 | 105.4° | 109.4° |
| O6 | C10 | H101 | 112.8° | 109.5° |
| O6 | C10 | H102 | 112.8° | 109.5° |
| C10 | O6 | C6 | 104.8° | 106.8° |
| H101 | C10 | H102 | 97.6° | 109.4° |
| C12 | C11 | C16 | 110.1° | 109.5° |
| C12 | C11 | H11 | 105.4° | 109.4° |
| C11 | C12 | C13 | 116.5° | 109.5° |
| C11 | C12 | H121 | 109.7° | 109.5° |
| C11 | C12 | H122 | 109.7° | 109.4° |
| C16 | C11 | H11 | 105.4° | 109.4° |
| C11 | C16 | C15 | 111.4° | 109.5° |
| C11 | C16 | H161 | 111.5° | 109.5° |
| C11 | C16 | H162 | 111.5° | 109.5° |
| C13 | C12 | H121 | 109.7° | 109.5° |
| C13 | C12 | H122 | 109.7° | 109.4° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C12 | C13 | H131 | 111.7° | 109.4° |
| C12 | C13 | H132 | 111.7° | 109.5° |
| H121 | C12 | H122 | 100.5° | 109.4° |
| C14 | C13 | H131 | 111.7° | 109.4° |
| C14 | C13 | H132 | 111.7° | 109.5° |
| C13 | C14 | C15 | 107.3° | 109.5° |
| C13 | C14 | H141 | 113.0° | 109.4° |
| C13 | C14 | H142 | 113.0° | 109.4° |
| H131 | C13 | H132 | 98.7° | 109.5° |
| C15 | C14 | H141 | 113.0° | 109.5° |
| C15 | C14 | H142 | 113.0° | 109.5° |
| C14 | C15 | C16 | 116.5° | 109.4° |
| C14 | C15 | H151 | 109.7° | 109.5° |
| C14 | C15 | H152 | 109.7° | 109.5° |
| H141 | C14 | H142 | 97.4° | 109.5° |
| C16 | C15 | H151 | 109.7° | 109.5° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C15 | C16 | H161 | 111.5° | 109.5° |
| C15 | C16 | H162 | 111.5° | 109.5° |
| H151 | C15 | H152 | 100.5° | 109.5° |
| H161 | C16 | H162 | 98.9° | 109.4° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C20 | C19 | H19 | 119.3° | 119.9° |
| C19 | C20 | C21 | 117.6° | 120.1° |
| C19 | C20 | S23 | 120.6° | 120.0° |
| C18 | C19 | H19 | 119.3° | 119.9° |
| C19 | C18 | C17 | 123.3° | 119.9° |
| C19 | C18 | H18 | 118.3° | 120.0° |
| C21 | C20 | S23 | 121.6° | 119.9° |
| C20 | C21 | C22 | 118.7° | 120.1° |
| C20 | C21 | H21 | 120.6° | 119.9° |
| C20 | S23 | N26 | 108.2° | 107.4° |
| C20 | S23 | O24 | 107.3° | 105.7° |
| C20 | S23 | O25 | 112.7° | 105.8° |
| C22 | C21 | H21 | 120.7° | 120.0° |
| C21 | C22 | C17 | 124.9° | 120.0° |
| C21 | C22 | H22 | 117.6° | 120.0° |
| C17 | C22 | H22 | 117.5° | 120.0° |
| C22 | C17 | N2 | 128.7° | 120.1° |
| C22 | C17 | C18 | 114.0° | 119.8° |
| S23 | N26 | H261 | 108.2° | 120.0° |
| S23 | N26 | H262 | 107.0° | 120.0° |
| N26 | S23 | O24 | 107.0° | 105.7° |
| N26 | S23 | O25 | 105.4° | 105.8° |
| H261 | N26 | H262 | 107.2° | 120.0° |
| N1 | C6 | O6 | 122.7° | 120.7° |
| N1 | C6 | C5 | 122.5° | 118.6° |
| O6 | C6 | C5 | 114.8° | 120.7° |
| C6 | C5 | N7 | 136.5° | 134.6° |
| C6 | C5 | C4 | 119.1° | 118.3° |
| N7 | C5 | C4 | 104.2° | 107.1° |
| C5 | C4 | N9 | 112.8° | 106.0° |
| C5 | C4 | N3 | 116.9° | 119.2° |
| C4 | N9 | H9 | 127.4° | 126.3° |
| N9 | C4 | N3 | 130.3° | 134.8° |
| C17 | N2 | H2 | 118.3° | 120.0° |
| N2 | C17 | C18 | 117.2° | 120.1° |
| C17 | C18 | H18 | 118.3° | 120.0° |
| O24 | S23 | O25 | 115.9° | 125.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 171.6° | 179.7° |
| C2 | N1 | C6 | O6 | 174.9° | 179.7° |
| C2 | N1 | C6 | C5 | 4.1° | 0.6° |
| N1 | C2 | N3 | C4 | 7.1° | 0.4° |
| N1 | C2 | N2 | C17 | 15.1° | 5.3° |
| N1 | C2 | N2 | H2 | 164.9° | 174.8° |
| N3 | C2 | N1 | C6 | 6.0° | 0.7° |
| C2 | N3 | C4 | C5 | 6.0° | 0.1° |
| C2 | N3 | C4 | N9 | 176.4° | 180.0° |
| N3 | C2 | N2 | C17 | 156.4° | 174.4° |
| N3 | C2 | N2 | H2 | 23.5° | 5.6° |
| C2 | N2 | C17 | C22 | 25.4° | 145.5° |
| N2 | C2 | N1 | C6 | 177.8° | 179.7° |
| N2 | C2 | N3 | C4 | 178.8° | 179.9° |
| C2 | N2 | C17 | H2 | 180.0° | 180.0° |
| C2 | N2 | C17 | C18 | 158.8° | 34.5° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 177.1° | 180.0° |
| C8 | N7 | C5 | C4 | 3.2° | 0.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | H9 | 179.7° | 180.0° |
| N9 | C8 | N7 | C5 | 2.2° | 0.0° |
| C8 | N9 | C4 | C5 | 2.0° | 0.0° |
| C8 | N9 | C4 | H9 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.7° | 179.9° |
| H8 | C8 | N7 | C5 | 177.8° | 180.0° |
| H8 | C8 | N9 | C4 | 179.8° | 179.9° |
| H8 | C8 | N9 | H9 | 0.3° | 0.1° |
| C11 | C10 | O6 | H101 | 125.3° | 120.0° |
| C11 | C10 | O6 | H102 | 125.3° | 120.0° |
| C11 | C10 | H101 | H102 | 118.7° | 120.0° |
| C10 | C11 | C12 | C16 | 130.6° | 120.1° |
| C10 | C11 | C12 | H11 | 116.2° | 120.0° |
| C10 | C11 | C16 | H11 | 114.9° | 120.0° |
| C10 | C11 | C12 | C13 | 177.2° | NaN° |
| C10 | C11 | C12 | H121 | 52.0° | 59.9° |
| C10 | C11 | C12 | H122 | 57.5° | 60.0° |
| C10 | C11 | C16 | C15 | 180.0° | 180.0° |
| C10 | C11 | C16 | H161 | 54.7° | 60.0° |
| C10 | C11 | C16 | H162 | 54.8° | 59.9° |
| C11 | C10 | O6 | C6 | 155.3° | 180.0° |
| O6 | C10 | H101 | H102 | 118.7° | 120.0° |
| O6 | C10 | C11 | C12 | 60.5° | 180.0° |
| O6 | C10 | C11 | C16 | 170.5° | 60.0° |
| O6 | C10 | C11 | H11 | 55.6° | 60.0° |
| C10 | O6 | C6 | N1 | 0.0° | 0.3° |
| C10 | O6 | C6 | C5 | 179.1° | 180.0° |
| H101 | C10 | C11 | C12 | 174.2° | 59.9° |
| H101 | C10 | C11 | C16 | 45.2° | 180.0° |
| H101 | C10 | C11 | H11 | 69.7° | 60.0° |
| H101 | C10 | O6 | C6 | 79.5° | 60.0° |
| H102 | C10 | C11 | C12 | 64.8° | 60.0° |
| H102 | C10 | C11 | C16 | 64.2° | 60.1° |
| H102 | C10 | C11 | H11 | 179.1° | 180.0° |
| H102 | C10 | O6 | C6 | 30.0° | 60.0° |
| C12 | C11 | C16 | H11 | 113.2° | 119.9° |
| C11 | C12 | C13 | H121 | 125.3° | 120.1° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.5° | 119.9° |
| C11 | C12 | C13 | C14 | 55.0° | 59.9° |
| C11 | C12 | C13 | H131 | 70.3° | 60.0° |
| C11 | C12 | C13 | H132 | 179.8° | 179.9° |
| C12 | C11 | C16 | C15 | 48.1° | 59.9° |
| C12 | C11 | C16 | H161 | 77.2° | 60.1° |
| C12 | C11 | C16 | H162 | 173.3° | 180.0° |
| C16 | C11 | C12 | C13 | 52.1° | 59.9° |
| C16 | C11 | C12 | H121 | 177.4° | 180.0° |
| C16 | C11 | C12 | H122 | 73.1° | 60.1° |
| C11 | C16 | C15 | C14 | 54.7° | 60.0° |
| C11 | C16 | C15 | H161 | 125.3° | 120.0° |
| C11 | C16 | C15 | H162 | 125.3° | 120.1° |
| C11 | C16 | C15 | H151 | 179.9° | 60.0° |
| C11 | C16 | C15 | H152 | 70.6° | 180.0° |
| C11 | C16 | H161 | H162 | 117.4° | 120.0° |
| H11 | C11 | C12 | C13 | 61.1° | 60.0° |
| H11 | C11 | C12 | H121 | 64.2° | 60.0° |
| H11 | C11 | C12 | H122 | 173.7° | 180.0° |
| H11 | C11 | C16 | C15 | 65.1° | 60.0° |
| H11 | C11 | C16 | H161 | 169.6° | 180.0° |
| H11 | C11 | C16 | H162 | 60.1° | 60.0° |
| C13 | C12 | H121 | H122 | 115.5° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 119.9° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 117.6° | 120.0° |
| C12 | C13 | C14 | C15 | 53.0° | 60.0° |
| C12 | C13 | C14 | H141 | 178.3° | 180.0° |
| C12 | C13 | C14 | H142 | 72.2° | 60.1° |
| H121 | C12 | C13 | C14 | 179.8° | 180.0° |
| H121 | C12 | C13 | H131 | 55.0° | 60.0° |
| H121 | C12 | C13 | H132 | 54.5° | 60.0° |
| H122 | C12 | C13 | C14 | 70.3° | 60.1° |
| H122 | C12 | C13 | H131 | 164.4° | 180.0° |
| H122 | C12 | C13 | H132 | 55.0° | 60.0° |
| C14 | C13 | H131 | H132 | 117.6° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 119.0° | 120.0° |
| C13 | C14 | C15 | C16 | 55.0° | 60.0° |
| C13 | C14 | C15 | H151 | 179.7° | 60.0° |
| C13 | C14 | C15 | H152 | 70.2° | 180.0° |
| H131 | C13 | C14 | C15 | 72.3° | 60.0° |
| H131 | C13 | C14 | H141 | 53.0° | 60.0° |
| H131 | C13 | C14 | H142 | 162.5° | 180.0° |
| H132 | C13 | C14 | C15 | 178.3° | 180.0° |
| H132 | C13 | C14 | H141 | 56.5° | 60.0° |
| H132 | C13 | C14 | H142 | 53.0° | 60.0° |
| C15 | C14 | H141 | H142 | 118.9° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 115.5° | 120.0° |
| C14 | C15 | C16 | H161 | 70.6° | 60.0° |
| C14 | C15 | C16 | H162 | 179.9° | 180.0° |
| H141 | C14 | C15 | C16 | 179.7° | 179.9° |
| H141 | C14 | C15 | H151 | 54.4° | 60.0° |
| H141 | C14 | C15 | H152 | 55.1° | 60.0° |
| H142 | C14 | C15 | C16 | 70.2° | 60.0° |
| H142 | C14 | C15 | H151 | 55.0° | 180.0° |
| H142 | C14 | C15 | H152 | 164.5° | 60.0° |
| C16 | C15 | H151 | H152 | 115.4° | 120.0° |
| C15 | C16 | H161 | H162 | 117.4° | 120.0° |
| H151 | C15 | C16 | H161 | 54.6° | 180.0° |
| H151 | C15 | C16 | H162 | 54.8° | 60.0° |
| H152 | C15 | C16 | H161 | 164.1° | 60.0° |
| H152 | C15 | C16 | H162 | 54.6° | 60.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | S23 | 175.8° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.6° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C19 | C20 | S23 | N26 | 148.4° | 90.0° |
| C20 | C19 | C18 | C17 | 1.8° | 0.1° |
| C20 | C19 | C18 | H18 | 178.2° | 180.0° |
| C19 | C20 | S23 | O24 | 96.5° | 22.5° |
| C19 | C20 | S23 | O25 | 32.2° | 157.4° |
| C18 | C19 | C20 | C21 | 2.2° | 0.3° |
| C18 | C19 | C20 | S23 | 178.1° | 180.0° |
| C19 | C18 | C17 | C22 | 0.8° | 0.0° |
| C19 | C18 | C17 | N2 | 177.2° | 179.9° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 177.8° | 179.8° |
| H19 | C19 | C20 | S23 | 2.0° | 0.1° |
| H19 | C19 | C18 | C17 | 178.2° | 179.9° |
| H19 | C19 | C18 | H18 | 1.8° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.4° |
| C20 | C21 | C22 | C17 | 2.6° | 0.6° |
| C20 | C21 | C22 | H22 | 177.3° | 179.7° |
| C21 | C20 | S23 | N26 | 36.0° | 90.3° |
| C21 | C20 | S23 | O24 | 79.2° | 157.1° |
| C21 | C20 | S23 | O25 | 152.2° | 22.3° |
| S23 | C20 | C21 | C22 | 175.9° | 179.7° |
| S23 | C20 | C21 | H21 | 4.1° | 0.3° |
| C20 | S23 | N26 | O24 | 115.3° | 112.5° |
| C20 | S23 | N26 | O25 | 120.8° | 112.7° |
| C20 | S23 | N26 | H261 | 180.0° | 180.0° |
| C20 | S23 | N26 | H262 | 64.7° | 0.2° |
| C20 | S23 | O24 | O25 | 126.8° | 123.2° |
| C21 | C22 | C17 | H22 | 180.0° | 179.7° |
| C21 | C22 | C17 | N2 | 179.0° | 179.7° |
| C21 | C22 | C17 | C18 | 3.0° | 0.3° |
| H21 | C21 | C22 | C17 | 177.4° | 180.0° |
| H21 | C21 | C22 | H22 | 2.7° | 0.3° |
| C22 | C17 | N2 | C18 | 175.8° | 180.0° |
| C22 | C17 | N2 | H2 | 154.6° | 34.6° |
| C22 | C17 | C18 | H18 | 179.2° | 180.0° |
| H22 | C22 | C17 | N2 | 1.0° | 0.0° |
| H22 | C22 | C17 | C18 | 177.0° | 180.0° |
| S23 | N26 | H261 | H262 | 115.2° | 179.8° |
| N26 | S23 | O24 | O25 | 117.2° | 123.1° |
| H261 | N26 | S23 | O24 | 64.7° | 67.4° |
| H261 | N26 | S23 | O25 | 59.2° | 67.3° |
| H262 | N26 | S23 | O24 | 180.0° | 112.3° |
| H262 | N26 | S23 | O25 | 56.1° | 112.9° |
| N1 | C6 | O6 | C5 | 179.1° | 179.7° |
| N1 | C6 | C5 | N7 | 176.4° | 179.7° |
| N1 | C6 | C5 | C4 | 3.2° | 0.3° |
| O6 | C6 | C5 | N7 | 2.7° | 0.0° |
| O6 | C6 | C5 | C4 | 175.9° | 180.0° |
| C6 | C5 | N7 | C4 | 173.9° | 180.0° |
| C6 | C5 | C4 | N9 | 178.5° | 180.0° |
| C6 | C5 | C4 | N3 | 3.5° | 0.1° |
| N7 | C5 | C4 | N9 | 3.3° | 0.0° |
| N7 | C5 | C4 | N3 | 178.8° | 179.9° |
| C5 | C4 | N9 | N3 | 177.6° | 179.9° |
| C5 | C4 | N9 | H9 | 178.0° | 180.0° |
| H9 | N9 | C4 | N3 | 0.4° | 0.1° |
| N2 | C17 | C18 | H18 | 2.8° | 0.0° |
| H2 | N2 | C17 | C18 | 21.3° | 145.4° |
