771
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.30Å | 1.34Å | |
| C1 | N2 | sing | 1.38Å | 1.35Å | |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| N1 | H1N | sing | 0.97Å | 1.02Å | |
| N2 | H2N1 | sing | 0.97Å | 1.02Å | |
| N2 | H2N2 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N3 | sing | 1.39Å | 1.42Å | |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| N3 | C8 | sing | 1.46Å | 1.50Å | |
| N3 | HA | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C15 | O3 | sing | 1.43Å | 1.42Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C21 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C9 | C14 | doub | 1.39Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | N4 | sing | 1.40Å | 1.40Å | |
| N4 | S1 | sing | 1.66Å | 1.71Å | |
| N4 | HB | sing | 0.97Å | 1.02Å | |
| S1 | C22 | sing | 1.81Å | 1.77Å | |
| S1 | O5 | doub | 1.42Å | 1.45Å | |
| S1 | O4 | doub | 1.42Å | 1.41Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C12 | O3 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C23 | sing | 1.43Å | 1.43Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 113.6° | 120.0° |
| N1 | C1 | C2 | 118.4° | 120.0° |
| C1 | N1 | H1N | 93.0° | 120.0° |
| N2 | C1 | C2 | 127.3° | 120.0° |
| C1 | N2 | H2N1 | 113.6° | 120.0° |
| C1 | N2 | H2N2 | 127.3° | 120.0° |
| C1 | C2 | C3 | 118.1° | 120.0° |
| C1 | C2 | C7 | 122.1° | 120.1° |
| H2N1 | N2 | H2N2 | 118.4° | 120.0° |
| C3 | C2 | C7 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.6° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C2 | C7 | C6 | 119.3° | 119.9° |
| C2 | C7 | H7 | 120.3° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.4° | 119.9° |
| C4 | C5 | N3 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| N3 | C5 | C6 | 119.2° | 119.9° |
| C5 | N3 | C8 | 121.1° | 120.0° |
| C5 | N3 | HA | 119.5° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C8 | N3 | HA | 119.5° | 120.0° |
| N3 | C8 | C9 | 111.6° | 109.5° |
| N3 | C8 | H8C1 | 111.4° | 109.5° |
| N3 | C8 | H8C2 | 111.4° | 109.5° |
| C9 | C8 | H8C1 | 111.4° | 109.5° |
| C9 | C8 | H8C2 | 111.4° | 109.5° |
| C8 | C9 | C14 | 122.3° | 120.0° |
| C8 | C9 | C10 | 119.1° | 119.9° |
| H8C1 | C8 | H8C2 | 98.9° | 109.5° |
| C16 | C15 | O3 | 114.1° | 109.5° |
| C16 | C15 | H151 | 110.5° | 109.5° |
| C16 | C15 | H152 | 110.5° | 109.4° |
| C15 | C16 | C17 | 122.2° | 120.0° |
| C15 | C16 | C21 | 119.1° | 120.1° |
| O3 | C15 | H151 | 110.5° | 109.5° |
| O3 | C15 | H152 | 110.5° | 109.5° |
| C15 | O3 | C12 | 120.4° | 106.8° |
| H151 | C15 | H152 | 99.7° | 109.5° |
| C17 | C16 | C21 | 118.7° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C16 | C21 | C20 | 121.2° | 120.0° |
| C16 | C21 | H21 | 119.4° | 119.9° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 118.7° | 120.0° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| C20 | C19 | H19 | 120.7° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C14 | C9 | C10 | 118.6° | 120.1° |
| C9 | C14 | C13 | 121.6° | 120.0° |
| C9 | C14 | N4 | 121.2° | 120.1° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C14 | C13 | C12 | 118.9° | 119.9° |
| C14 | C13 | H13 | 120.6° | 120.1° |
| C13 | C14 | N4 | 117.1° | 119.9° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| C13 | C12 | O3 | 122.9° | 120.1° |
| C13 | C12 | C11 | 121.7° | 119.9° |
| C14 | N4 | S1 | 120.0° | 120.1° |
| C14 | N4 | HB | 120.0° | 119.9° |
| S1 | N4 | HB | 120.0° | 120.0° |
| N4 | S1 | C22 | 103.8° | 103.1° |
| N4 | S1 | O5 | 109.4° | 102.9° |
| N4 | S1 | O4 | 112.3° | 102.8° |
| C22 | S1 | O5 | 109.9° | 111.6° |
| C22 | S1 | O4 | 105.8° | 111.6° |
| S1 | C22 | H221 | 103.8° | 109.5° |
| S1 | C22 | H222 | 114.4° | 109.5° |
| S1 | C22 | H223 | 114.4° | 109.5° |
| O5 | S1 | O4 | 115.0° | 122.1° |
| H221 | C22 | H222 | 114.4° | 109.5° |
| H221 | C22 | H223 | 114.4° | 109.5° |
| H222 | C22 | H223 | 96.1° | 109.4° |
| O3 | C12 | C11 | 115.3° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.0° |
| C12 | C11 | O2 | 116.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C10 | C11 | O2 | 124.3° | 120.0° |
| C11 | O2 | C23 | 121.9° | 106.8° |
| O2 | C23 | H231 | 121.9° | 109.4° |
| O2 | C23 | H232 | 107.8° | 109.5° |
| O2 | C23 | H233 | 107.8° | 109.5° |
| H231 | C23 | H232 | 107.8° | 109.5° |
| H231 | C23 | H233 | 107.8° | 109.5° |
| H232 | C23 | H233 | 102.1° | 109.5° |
| C7 | C6 | H6 | 119.5° | 119.9° |
| C6 | C7 | H7 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C2 | 170.1° | 180.0° |
| N1 | C1 | N2 | H2N1 | 180.0° | 0.0° |
| N1 | C1 | N2 | H2N2 | 9.9° | 180.0° |
| N1 | C1 | C2 | C3 | 27.0° | 0.0° |
| N1 | C1 | C2 | C7 | 159.1° | 180.0° |
| N2 | C1 | N1 | H1N | 142.2° | 0.0° |
| C1 | N2 | H2N1 | H2N2 | 171.0° | 180.0° |
| N2 | C1 | C2 | C3 | 163.3° | 180.0° |
| N2 | C1 | C2 | C7 | 10.6° | 0.0° |
| C2 | C1 | N1 | H1N | 28.9° | 180.0° |
| C2 | C1 | N2 | H2N1 | 10.0° | 180.0° |
| C2 | C1 | N2 | H2N2 | 180.0° | 0.0° |
| C1 | C2 | C3 | C7 | 174.1° | 179.9° |
| C1 | C2 | C3 | C4 | 173.2° | 180.0° |
| C1 | C2 | C3 | H3 | 6.8° | 0.1° |
| C1 | C2 | C7 | C6 | 172.7° | 179.8° |
| C1 | C2 | C7 | H7 | 7.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | C7 | C6 | 1.1° | 0.2° |
| C3 | C2 | C7 | H7 | 178.9° | 180.0° |
| C7 | C2 | C3 | C4 | 0.8° | 0.1° |
| C7 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C7 | C6 | C5 | 0.4° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C2 | C7 | C6 | H6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N3 | 173.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| H3 | C3 | C4 | C5 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | N3 | C6 | 173.0° | 179.7° |
| C4 | C5 | N3 | C8 | 178.8° | 180.0° |
| C4 | C5 | N3 | HA | 1.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.5° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| H4 | C4 | C5 | N3 | 6.2° | 0.0° |
| H4 | C4 | C5 | C6 | 179.1° | 179.8° |
| C5 | N3 | C8 | HA | 180.0° | 180.0° |
| C5 | N3 | C8 | C9 | 87.1° | 178.5° |
| C5 | N3 | C8 | H8C1 | 147.7° | 61.5° |
| C5 | N3 | C8 | H8C2 | 38.2° | 58.5° |
| N3 | C5 | C6 | C7 | 173.6° | 179.8° |
| N3 | C5 | C6 | H6 | 6.4° | 0.3° |
| C6 | C5 | N3 | C8 | 8.2° | 0.3° |
| C6 | C5 | N3 | HA | 171.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.5° |
| C5 | C6 | C7 | H7 | 179.6° | 179.7° |
| N3 | C8 | C9 | H8C1 | 125.3° | 120.0° |
| N3 | C8 | C9 | H8C2 | 125.3° | 120.0° |
| N3 | C8 | H8C1 | H8C2 | 117.3° | 120.0° |
| N3 | C8 | C9 | C14 | 132.8° | 77.2° |
| N3 | C8 | C9 | C10 | 44.6° | 102.9° |
| HA | N3 | C8 | C9 | 93.0° | 1.5° |
| HA | N3 | C8 | H8C1 | 32.3° | 118.5° |
| HA | N3 | C8 | H8C2 | 141.8° | 121.5° |
| C9 | C8 | H8C1 | H8C2 | 117.3° | 120.0° |
| C8 | C9 | C14 | C10 | 177.4° | 180.0° |
| C8 | C9 | C14 | C13 | 174.7° | 180.0° |
| C8 | C9 | C14 | N4 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 176.5° | 180.0° |
| C8 | C9 | C10 | H10 | 3.5° | 0.0° |
| H8C1 | C8 | C9 | C14 | 102.0° | 162.8° |
| H8C1 | C8 | C9 | C10 | 80.7° | 17.1° |
| H8C2 | C8 | C9 | C14 | 7.5° | 42.8° |
| H8C2 | C8 | C9 | C10 | 169.9° | 137.2° |
| C16 | C15 | O3 | H151 | 125.3° | 120.0° |
| C16 | C15 | O3 | H152 | 125.3° | 120.0° |
| C16 | C15 | H151 | H152 | 116.4° | 120.0° |
| C15 | C16 | C17 | C21 | 177.8° | 179.8° |
| C15 | C16 | C17 | C18 | 177.8° | 180.0° |
| C15 | C16 | C17 | H17 | 2.2° | 0.0° |
| C15 | C16 | C21 | C20 | 178.0° | 179.8° |
| C15 | C16 | C21 | H21 | 2.0° | 0.2° |
| C16 | C15 | O3 | C12 | 87.2° | 180.0° |
| O3 | C15 | H151 | H152 | 116.4° | 120.0° |
| O3 | C15 | C16 | C17 | 3.8° | 90.0° |
| O3 | C15 | C16 | C21 | 174.0° | 90.2° |
| C15 | O3 | C12 | C13 | 25.5° | 0.1° |
| C15 | O3 | C12 | C11 | 158.8° | 179.5° |
| H151 | C15 | C16 | C17 | 129.1° | 30.1° |
| H151 | C15 | C16 | C21 | 48.7° | 149.7° |
| H151 | C15 | O3 | C12 | 38.0° | 60.0° |
| H152 | C15 | C16 | C17 | 121.5° | 150.0° |
| H152 | C15 | C16 | C21 | 60.7° | 29.7° |
| H152 | C15 | O3 | C12 | 147.5° | 60.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C17 | C16 | C21 | H21 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.2° |
| C21 | C16 | C17 | H17 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.2° | 0.4° |
| C16 | C21 | C20 | H21 | 180.0° | 179.6° |
| C16 | C21 | C20 | H20 | 179.8° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 179.8° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H21 | C21 | C20 | H20 | 0.2° | 0.2° |
| C9 | C14 | C13 | N4 | 175.1° | 180.0° |
| C9 | C14 | C13 | C12 | 1.8° | 0.2° |
| C9 | C14 | C13 | H13 | 178.2° | 180.0° |
| C9 | C14 | N4 | S1 | 78.7° | 144.3° |
| C9 | C14 | N4 | HB | 101.4° | 35.7° |
| C14 | C9 | C10 | C11 | 1.0° | 0.0° |
| C14 | C9 | C10 | H10 | 179.0° | 180.0° |
| C10 | C9 | C14 | C13 | 2.7° | 0.0° |
| C10 | C9 | C14 | N4 | 177.6° | 180.0° |
| C9 | C10 | C11 | C12 | 1.6° | 0.2° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | O2 | 173.0° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C14 | N4 | S1 | 106.2° | 35.7° |
| C13 | C14 | N4 | HB | 73.8° | 144.3° |
| C14 | C13 | C12 | O3 | 174.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.5° |
| C12 | C13 | C14 | N4 | 176.9° | 179.8° |
| C13 | C12 | O3 | C11 | 175.7° | 179.6° |
| C13 | C12 | C11 | C10 | 2.5° | 0.5° |
| C13 | C12 | C11 | O2 | 172.5° | 179.8° |
| H13 | C13 | C14 | N4 | 3.1° | 0.0° |
| H13 | C13 | C12 | O3 | 5.4° | 0.2° |
| H13 | C13 | C12 | C11 | 179.2° | 179.7° |
| C14 | N4 | S1 | HB | 180.0° | 180.0° |
| C14 | N4 | S1 | C22 | 79.4° | 59.7° |
| C14 | N4 | S1 | O5 | 37.9° | 176.0° |
| C14 | N4 | S1 | O4 | 166.8° | 56.4° |
| N4 | S1 | C22 | O5 | 116.9° | 109.8° |
| N4 | S1 | C22 | O4 | 118.4° | 109.7° |
| N4 | S1 | O5 | O4 | 127.4° | 114.3° |
| N4 | S1 | C22 | H221 | 180.0° | 180.0° |
| N4 | S1 | C22 | H222 | 54.7° | 59.9° |
| N4 | S1 | C22 | H223 | 54.7° | 60.0° |
| HB | N4 | S1 | C22 | 100.6° | 120.3° |
| HB | N4 | S1 | O5 | 142.2° | 4.0° |
| HB | N4 | S1 | O4 | 13.3° | 123.6° |
| C22 | S1 | O5 | O4 | 119.3° | 135.8° |
| S1 | C22 | H221 | H222 | 125.3° | 120.0° |
| S1 | C22 | H221 | H223 | 125.2° | 120.0° |
| S1 | C22 | H222 | H223 | 120.3° | 120.0° |
| O5 | S1 | C22 | H221 | 63.1° | 70.2° |
| O5 | S1 | C22 | H222 | 171.6° | 169.7° |
| O5 | S1 | C22 | H223 | 62.2° | 49.8° |
| O4 | S1 | C22 | H221 | 61.6° | 70.3° |
| O4 | S1 | C22 | H222 | 63.6° | 49.7° |
| O4 | S1 | C22 | H223 | 173.1° | 169.7° |
| H221 | C22 | H222 | H223 | 120.3° | 120.0° |
| O3 | C12 | C11 | C10 | 173.2° | 180.0° |
| O3 | C12 | C11 | O2 | 11.8° | 0.3° |
| C12 | C11 | C10 | O2 | 174.6° | 179.7° |
| C12 | C11 | C10 | H10 | 178.4° | 179.7° |
| C12 | C11 | O2 | C23 | 175.0° | 179.7° |
| C10 | C11 | O2 | C23 | 0.2° | 0.0° |
| H10 | C10 | C11 | O2 | 7.0° | 0.0° |
| C11 | O2 | C23 | H231 | 180.0° | 180.0° |
| C11 | O2 | C23 | H232 | 54.7° | 60.1° |
| C11 | O2 | C23 | H233 | 54.7° | 60.0° |
| O2 | C23 | H231 | H232 | 125.3° | 120.0° |
| O2 | C23 | H231 | H233 | 125.3° | 120.0° |
| O2 | C23 | H232 | H233 | 113.3° | 120.0° |
| H231 | C23 | H232 | H233 | 113.4° | 120.0° |
| H6 | C6 | C7 | H7 | 0.4° | 0.2° |
