35B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N2 | sing | 1.35Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.44Å | |
| C3 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.46Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| S1 | C9 | sing | 1.76Å | 1.71Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.89Å | |
| C12 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.36Å | |
| S1 | C12 | sing | 1.76Å | 1.71Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.57Å | |
| O3 | C13 | doub | 1.22Å | 1.27Å | |
| C13 | O2 | sing | 1.35Å | 1.27Å | |
| C14 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| O6 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | O5 | sing | 1.34Å | 1.27Å | |
| N2 | C16 | sing | 1.46Å | 1.49Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C21 | sing | 1.53Å | 1.54Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.5° | 109.4° |
| C1 | N1 | C2 | 122.3° | 120.0° |
| N1 | C1 | H1B | 109.5° | 109.5° |
| C1 | N1 | HN | 118.9° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| N1 | C2 | O1 | 121.5° | 120.0° |
| N1 | C2 | N2 | 114.4° | 120.0° |
| C2 | N1 | HN | 118.8° | 120.0° |
| O1 | C2 | N2 | 124.1° | 120.0° |
| C2 | N2 | C3 | 121.4° | 120.0° |
| C2 | N2 | C16 | 120.3° | 120.0° |
| C4 | C3 | N2 | 122.0° | 120.0° |
| C4 | C3 | C8 | 118.8° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.2° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| N2 | C3 | C8 | 119.2° | 120.0° |
| C3 | N2 | C16 | 118.3° | 120.0° |
| C3 | C8 | C7 | 121.3° | 119.8° |
| C3 | C8 | H8 | 119.4° | 120.1° |
| C5 | C4 | H4 | 120.0° | 119.8° |
| C4 | C5 | C6 | 120.7° | 120.2° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C6 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.1° | 119.8° |
| C6 | C7 | C9 | 120.6° | 120.2° |
| C8 | C7 | C9 | 120.2° | 120.1° |
| C7 | C8 | H8 | 119.4° | 120.1° |
| C7 | C9 | S1 | 117.9° | 125.1° |
| C7 | C9 | C10 | 131.4° | 125.0° |
| S1 | C9 | C10 | 110.7° | 109.9° |
| C9 | S1 | C12 | 92.4° | 91.3° |
| C9 | C10 | C11 | 113.7° | 114.8° |
| C9 | C10 | BR1 | 125.0° | 122.6° |
| C11 | C10 | BR1 | 121.3° | 122.6° |
| C10 | C11 | C12 | 110.7° | 114.4° |
| C10 | C11 | O4 | 125.1° | 122.8° |
| C12 | C11 | O4 | 124.1° | 122.8° |
| C11 | C12 | S1 | 112.4° | 109.6° |
| C11 | C12 | C13 | 127.9° | 125.2° |
| C11 | O4 | C14 | 115.6° | 117.0° |
| S1 | C12 | C13 | 119.7° | 125.2° |
| C12 | C13 | O3 | 114.7° | 120.0° |
| C12 | C13 | O2 | 118.6° | 120.0° |
| O3 | C13 | O2 | 126.7° | 120.0° |
| C13 | O2 | HO2 | 109.5° | 114.0° |
| O4 | C14 | C15 | 107.0° | 109.5° |
| O4 | C14 | H14 | 110.3° | 109.5° |
| O4 | C14 | H14A | 110.8° | 109.5° |
| C15 | C14 | H14 | 110.3° | 109.4° |
| C15 | C14 | H14A | 110.9° | 109.5° |
| C14 | C15 | O6 | 115.2° | 120.0° |
| C14 | C15 | O5 | 116.4° | 120.0° |
| H14 | C14 | H14A | 107.6° | 109.4° |
| O6 | C15 | O5 | 128.5° | 120.0° |
| C15 | O5 | HO5 | 109.5° | 116.9° |
| N2 | C16 | C17 | 114.4° | 109.5° |
| N2 | C16 | C21 | 113.6° | 109.5° |
| N2 | C16 | H16 | 103.7° | 109.5° |
| C17 | C16 | C21 | 112.1° | 109.5° |
| C17 | C16 | H16 | 105.5° | 109.5° |
| C16 | C17 | C18 | 111.9° | 109.4° |
| C16 | C17 | H17 | 108.7° | 109.5° |
| C16 | C17 | H17A | 108.1° | 109.5° |
| C21 | C16 | H16 | 106.4° | 109.4° |
| C16 | C21 | C20 | 110.9° | 109.5° |
| C16 | C21 | H21 | 109.0° | 109.5° |
| C16 | C21 | H21A | 108.7° | 109.4° |
| C18 | C17 | H17 | 108.7° | 109.5° |
| C18 | C17 | H17A | 108.1° | 109.5° |
| C17 | C18 | C19 | 112.9° | 109.5° |
| C17 | C18 | H18 | 108.3° | 109.4° |
| C17 | C18 | H18A | 107.6° | 109.5° |
| H17 | C17 | H17A | 111.4° | 109.5° |
| C19 | C18 | H18 | 108.4° | 109.5° |
| C19 | C18 | H18A | 107.5° | 109.5° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C18 | C19 | H19 | 108.4° | 109.5° |
| C18 | C19 | H19A | 107.7° | 109.5° |
| H18 | C18 | H18A | 112.2° | 109.5° |
| C20 | C19 | H19 | 108.4° | 109.5° |
| C20 | C19 | H19A | 107.7° | 109.5° |
| C19 | C20 | C21 | 112.0° | 109.5° |
| C19 | C20 | H20 | 108.6° | 109.5° |
| C19 | C20 | H20A | 108.1° | 109.5° |
| H19 | C19 | H19A | 112.0° | 109.5° |
| C21 | C20 | H20 | 108.6° | 109.5° |
| C21 | C20 | H20A | 108.1° | 109.5° |
| C20 | C21 | H21 | 109.0° | 109.5° |
| C20 | C21 | H21A | 108.7° | 109.5° |
| H20 | C20 | H20A | 111.5° | 109.4° |
| H21 | C21 | H21A | 110.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H1 | H1A | 120.0° | 119.9° |
| N1 | C1 | H1 | H1B | 120.0° | 120.1° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N1 | C2 | HN | 180.0° | 179.9° |
| C1 | N1 | C2 | O1 | 0.3° | 4.9° |
| C1 | N1 | C2 | N2 | 179.8° | 175.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | N1 | C2 | 142.9° | 59.9° |
| H1 | C1 | N1 | HN | 37.1° | 120.0° |
| H1A | C1 | N1 | C2 | 97.1° | 60.1° |
| H1A | C1 | N1 | HN | 83.0° | 120.1° |
| N1 | C2 | O1 | N2 | 179.9° | 179.9° |
| N1 | C2 | N2 | C3 | 0.8° | 174.7° |
| N1 | C2 | N2 | C16 | 179.4° | 5.2° |
| C2 | N1 | C1 | H1B | 22.9° | 179.9° |
| O1 | C2 | N2 | C3 | 179.3° | 5.2° |
| O1 | C2 | N2 | C16 | 0.8° | 174.9° |
| O1 | C2 | N1 | HN | 179.7° | 175.0° |
| C2 | N2 | C3 | C4 | 104.8° | 172.5° |
| C2 | N2 | C3 | C16 | 178.6° | 179.9° |
| C2 | N2 | C3 | C8 | 75.2° | 7.3° |
| C2 | N2 | C16 | C17 | 85.8° | 62.6° |
| C2 | N2 | C16 | C21 | 143.7° | 57.4° |
| C2 | N2 | C16 | H16 | 28.6° | 177.4° |
| N2 | C2 | N1 | HN | 0.2° | 5.1° |
| C4 | C3 | N2 | C8 | 180.0° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C8 | H8 | 180.0° | 179.8° |
| C4 | C3 | N2 | C16 | 76.6° | 7.4° |
| N2 | C3 | C4 | C5 | 179.9° | 180.0° |
| N2 | C3 | C4 | H4 | 0.1° | 0.1° |
| N2 | C3 | C8 | C7 | 179.9° | 179.7° |
| N2 | C3 | C8 | H8 | 0.1° | 0.1° |
| C3 | N2 | C16 | C17 | 95.6° | 117.3° |
| C3 | N2 | C16 | C21 | 34.9° | 122.7° |
| C3 | N2 | C16 | H16 | 150.0° | 2.7° |
| C8 | C3 | C4 | C5 | 0.1° | 0.2° |
| C8 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C3 | C8 | C7 | C9 | 179.7° | 179.7° |
| C8 | C3 | N2 | C16 | 103.5° | 172.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.3° |
| C5 | C6 | C7 | C9 | 179.6° | 180.0° |
| H5 | C5 | C6 | C7 | 179.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C7 | C8 | C9 | 179.9° | 179.8° |
| C6 | C7 | C8 | H8 | 179.8° | 179.7° |
| C6 | C7 | C9 | S1 | 39.6° | 130.4° |
| C6 | C7 | C9 | C10 | 142.4° | 49.2° |
| H6 | C6 | C7 | C8 | 179.7° | 179.8° |
| H6 | C6 | C7 | C9 | 0.4° | 0.0° |
| C8 | C7 | C9 | S1 | 140.3° | 49.3° |
| C8 | C7 | C9 | C10 | 37.6° | 131.0° |
| C9 | C7 | C8 | H8 | 0.2° | 0.0° |
| C7 | C9 | S1 | C10 | 178.4° | 179.7° |
| C7 | C9 | C10 | C11 | 179.5° | 180.0° |
| C7 | C9 | C10 | BR1 | 2.3° | 0.1° |
| C7 | C9 | S1 | C12 | 179.2° | 180.0° |
| S1 | C9 | C10 | C11 | 2.5° | 0.3° |
| S1 | C9 | C10 | BR1 | 179.6° | 179.8° |
| C9 | S1 | C12 | C11 | 0.9° | 0.3° |
| C9 | S1 | C12 | C13 | 179.8° | 179.9° |
| C9 | C10 | C11 | BR1 | 177.3° | 180.0° |
| C9 | C10 | C11 | C12 | 3.1° | 0.0° |
| C9 | C10 | C11 | O4 | 179.6° | 180.0° |
| C10 | C9 | S1 | C12 | 0.9° | 0.3° |
| C10 | C11 | C12 | O4 | 177.3° | 180.0° |
| C10 | C11 | C12 | S1 | 2.4° | 0.2° |
| C10 | C11 | C12 | C13 | 178.8° | 180.0° |
| C10 | C11 | O4 | C14 | 79.7° | 90.0° |
| BR1 | C10 | C11 | C12 | 179.6° | 180.0° |
| BR1 | C10 | C11 | O4 | 2.3° | 0.0° |
| C11 | C12 | S1 | C13 | 178.9° | 179.8° |
| C11 | C12 | C13 | O3 | 158.3° | 0.0° |
| C11 | C12 | C13 | O2 | 21.1° | 179.9° |
| C12 | C11 | O4 | C14 | 97.2° | 90.0° |
| O4 | C11 | C12 | S1 | 179.7° | 179.8° |
| O4 | C11 | C12 | C13 | 1.5° | 0.0° |
| C11 | O4 | C14 | C15 | 174.5° | 180.0° |
| C11 | O4 | C14 | H14 | 54.5° | 60.0° |
| C11 | O4 | C14 | H14A | 64.5° | 60.0° |
| S1 | C12 | C13 | O3 | 23.0° | 179.7° |
| S1 | C12 | C13 | O2 | 157.6° | 0.3° |
| C12 | C13 | O3 | O2 | 179.4° | 179.9° |
| C12 | C13 | O2 | HO2 | 179.4° | 180.0° |
| O3 | C13 | O2 | HO2 | 0.0° | 0.1° |
| O4 | C14 | C15 | H14 | 120.0° | 120.0° |
| O4 | C14 | C15 | H14A | 121.0° | 120.0° |
| O4 | C14 | H14 | H14A | 121.0° | 120.0° |
| O4 | C14 | C15 | O6 | 175.2° | 0.0° |
| O4 | C14 | C15 | O5 | 4.4° | 180.0° |
| C15 | C14 | H14 | H14A | 121.0° | 120.0° |
| C14 | C15 | O6 | O5 | 179.6° | 180.0° |
| C14 | C15 | O5 | HO5 | 179.6° | 179.9° |
| H14 | C14 | C15 | O6 | 55.2° | 120.0° |
| H14 | C14 | C15 | O5 | 124.4° | 60.0° |
| H14A | C14 | C15 | O6 | 63.8° | 120.0° |
| H14A | C14 | C15 | O5 | 116.5° | 60.0° |
| O6 | C15 | O5 | HO5 | 0.0° | 0.0° |
| N2 | C16 | C17 | C21 | 131.3° | 120.0° |
| N2 | C16 | C17 | H16 | 113.3° | 120.0° |
| N2 | C16 | C21 | H16 | 113.4° | 120.0° |
| N2 | C16 | C17 | C18 | 131.4° | 180.0° |
| N2 | C16 | C17 | H17 | 11.4° | 60.0° |
| N2 | C16 | C17 | H17A | 109.6° | 60.0° |
| N2 | C16 | C21 | C20 | 174.7° | 180.0° |
| N2 | C16 | C21 | H21 | 54.6° | 59.9° |
| N2 | C16 | C21 | H21A | 65.9° | 60.0° |
| C17 | C16 | C21 | H16 | 114.9° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 118.9° | 120.0° |
| C16 | C17 | H17 | H17A | 119.0° | 120.0° |
| C16 | C17 | C18 | C19 | 51.8° | 60.0° |
| C16 | C17 | C18 | H18 | 68.2° | 180.0° |
| C16 | C17 | C18 | H18A | 170.3° | 60.0° |
| C17 | C16 | C21 | C20 | 53.7° | 60.0° |
| C17 | C16 | C21 | H21 | 173.7° | 180.0° |
| C17 | C16 | C21 | H21A | 65.7° | 60.0° |
| C21 | C16 | C17 | C18 | 0.2° | 60.0° |
| C21 | C16 | C17 | H17 | 119.8° | 60.0° |
| C21 | C16 | C17 | H17A | 119.1° | 180.0° |
| C16 | C21 | C20 | C19 | 56.0° | 60.0° |
| C16 | C21 | C20 | H21 | 120.0° | 120.1° |
| C16 | C21 | C20 | H21A | 119.4° | 120.0° |
| C16 | C21 | C20 | H20 | 176.0° | 180.0° |
| C16 | C21 | C20 | H20A | 62.9° | 60.0° |
| C16 | C21 | H21 | H21A | 119.4° | 120.0° |
| H16 | C16 | C17 | C18 | 115.3° | 60.0° |
| H16 | C16 | C17 | H17 | 124.7° | 180.0° |
| H16 | C16 | C17 | H17A | 3.7° | 60.0° |
| H16 | C16 | C21 | C20 | 61.2° | 60.0° |
| H16 | C16 | C21 | H21 | 58.8° | 60.1° |
| H16 | C16 | C21 | H21A | 179.4° | 180.0° |
| C18 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 118.5° | 120.0° |
| C17 | C18 | H18 | H18A | 118.6° | 120.0° |
| C17 | C18 | C19 | C20 | 49.8° | 60.0° |
| C17 | C18 | C19 | H19 | 169.8° | 60.0° |
| C17 | C18 | C19 | H19A | 68.8° | 180.0° |
| H17 | C17 | C18 | C19 | 171.8° | 60.0° |
| H17 | C17 | C18 | H18 | 51.8° | 60.0° |
| H17 | C17 | C18 | H18A | 69.7° | 180.0° |
| H17A | C17 | C18 | C19 | 67.1° | 180.0° |
| H17A | C17 | C18 | H18 | 172.9° | 60.0° |
| H17A | C17 | C18 | H18A | 51.4° | 60.0° |
| C19 | C18 | H18 | H18A | 118.6° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 118.7° | 120.0° |
| C18 | C19 | H19 | H19A | 118.7° | 120.0° |
| C18 | C19 | C20 | C21 | 4.3° | 60.0° |
| C18 | C19 | C20 | H20 | 124.3° | 180.0° |
| C18 | C19 | C20 | H20A | 114.6° | 60.0° |
| H18 | C18 | C19 | C20 | 70.2° | 180.0° |
| H18 | C18 | C19 | H19 | 49.8° | 60.0° |
| H18 | C18 | C19 | H19A | 171.2° | 60.0° |
| H18A | C18 | C19 | C20 | 168.4° | 60.0° |
| H18A | C18 | C19 | H19 | 71.7° | 180.0° |
| H18A | C18 | C19 | H19A | 49.7° | 60.0° |
| C20 | C19 | H19 | H19A | 118.7° | 120.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 118.9° | 120.0° |
| C19 | C20 | H20 | H20A | 119.0° | 120.0° |
| C19 | C20 | C21 | H21 | 176.1° | 180.0° |
| C19 | C20 | C21 | H21A | 63.4° | 60.0° |
| H19 | C19 | C20 | C21 | 115.6° | 60.0° |
| H19 | C19 | C20 | H20 | 4.3° | 60.0° |
| H19 | C19 | C20 | H20A | 125.4° | 180.0° |
| H19A | C19 | C20 | C21 | 123.0° | 180.0° |
| H19A | C19 | C20 | H20 | 117.0° | 60.0° |
| H19A | C19 | C20 | H20A | 4.1° | 60.0° |
| C21 | C20 | H20 | H20A | 118.9° | 120.0° |
| C20 | C21 | H21 | H21A | 119.4° | 120.0° |
| H20 | C20 | C21 | H21 | 63.9° | 59.9° |
| H20 | C20 | C21 | H21A | 56.6° | 60.0° |
| H20A | C20 | C21 | H21 | 57.1° | 60.0° |
| H20A | C20 | C21 | H21A | 177.7° | 180.0° |
| H1B | C1 | N1 | HN | 157.0° | 0.1° |
