LJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | N7 | sing | 1.47Å | 1.46Å | |
| C8 | N7 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C13 | S12 | sing | 1.76Å | 1.79Å | |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | N4 | sing | 1.46Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.56Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | S26 | sing | 1.66Å | 1.65Å | |
| S26 | O35 | doub | 1.42Å | 1.46Å | |
| S26 | O34 | doub | 1.42Å | 1.44Å | |
| S26 | C27 | sing | 1.76Å | 1.78Å | |
| C27 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | N33 | sing | 1.40Å | 1.41Å | |
| C30 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C25 | sing | 1.53Å | 1.56Å | |
| N7 | S12 | sing | 1.66Å | 1.67Å | |
| S12 | O21 | doub | 1.42Å | 1.44Å | |
| S12 | O20 | doub | 1.42Å | 1.42Å | |
| C16 | N19 | sing | 1.40Å | 1.41Å | |
| C9 | C11 | sing | 1.53Å | 1.55Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| N33 | HN33 | sing | 0.97Å | 1.00Å | |
| N33 | HN3A | sing | 0.97Å | 1.00Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N19 | HN1A | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C2 | 110.9° | 111.0° |
| N1 | C5 | C6 | 114.3° | 109.5° |
| C5 | N1 | HN1 | 109.0° | 111.0° |
| N1 | C5 | H5 | 107.9° | 109.5° |
| N1 | C5 | H5A | 106.7° | 109.5° |
| N1 | C2 | C3 | 115.3° | 109.5° |
| C2 | N1 | HN1 | 109.0° | 111.0° |
| N1 | C2 | H2 | 107.6° | 109.5° |
| N1 | C2 | H2A | 106.3° | 109.4° |
| C5 | C6 | N7 | 115.9° | 109.4° |
| C6 | C5 | H5 | 107.9° | 109.4° |
| C6 | C5 | H5A | 106.8° | 109.5° |
| C5 | C6 | H6 | 107.4° | 109.4° |
| C5 | C6 | H6A | 105.9° | 109.5° |
| C6 | N7 | C8 | 125.6° | 120.0° |
| C6 | N7 | S12 | 117.6° | 120.0° |
| N7 | C6 | H6 | 107.4° | 109.5° |
| N7 | C6 | H6A | 105.9° | 109.5° |
| N7 | C8 | C9 | 117.0° | 109.5° |
| C8 | N7 | S12 | 116.7° | 120.0° |
| N7 | C8 | H8 | 107.0° | 109.5° |
| N7 | C8 | H8A | 105.3° | 109.5° |
| C8 | C9 | C10 | 109.7° | 109.5° |
| C8 | C9 | C11 | 110.7° | 109.5° |
| C9 | C8 | H8 | 107.1° | 109.5° |
| C9 | C8 | H8A | 105.3° | 109.5° |
| C8 | C9 | H9 | 108.5° | 109.4° |
| C10 | C9 | C11 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| C10 | C9 | H9 | 109.6° | 109.5° |
| S12 | C13 | C18 | 119.7° | 120.0° |
| S12 | C13 | C14 | 118.5° | 119.9° |
| C13 | S12 | N7 | 102.2° | 107.2° |
| C13 | S12 | O21 | 107.6° | 106.4° |
| C13 | S12 | O20 | 107.2° | 106.4° |
| C18 | C13 | C14 | 121.8° | 120.1° |
| C13 | C18 | C17 | 119.0° | 120.1° |
| C13 | C18 | H18 | 120.5° | 119.9° |
| C13 | C14 | C15 | 118.9° | 120.1° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C16 | C15 | C14 | 119.5° | 119.9° |
| C15 | C16 | C17 | 121.1° | 119.8° |
| C15 | C16 | N19 | 119.5° | 120.1° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.1° |
| C15 | C14 | H14 | 120.5° | 120.0° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C18 | C17 | H17 | 120.2° | 120.0° |
| C17 | C18 | H18 | 120.5° | 120.0° |
| C17 | C16 | N19 | 119.3° | 120.1° |
| C16 | C17 | H17 | 120.3° | 120.1° |
| N4 | C22 | C23 | 120.1° | 109.5° |
| C22 | N4 | C3 | 119.9° | 120.0° |
| C22 | N4 | S26 | 121.5° | 120.0° |
| N4 | C22 | H22 | 106.1° | 109.5° |
| N4 | C22 | H22A | 103.6° | 109.4° |
| C22 | C23 | C24 | 110.0° | 109.5° |
| C22 | C23 | C25 | 110.1° | 109.5° |
| C23 | C22 | H22 | 106.1° | 109.5° |
| C23 | C22 | H22A | 103.6° | 109.5° |
| C22 | C23 | H23 | 108.7° | 109.5° |
| C24 | C23 | C25 | 109.6° | 109.5° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C24 | H24A | 109.4° | 109.5° |
| C23 | C24 | H24B | 109.4° | 109.5° |
| C24 | C23 | H23 | 109.2° | 109.5° |
| C27 | C28 | C29 | 119.7° | 120.1° |
| C28 | C27 | S26 | 122.2° | 119.9° |
| C28 | C27 | C32 | 120.3° | 120.2° |
| C27 | C28 | H28 | 120.2° | 119.9° |
| C28 | C29 | C30 | 120.1° | 119.9° |
| C29 | C28 | H28 | 120.1° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.0° |
| C2 | C3 | N4 | 123.2° | 109.4° |
| C3 | C2 | H2 | 107.6° | 109.5° |
| C3 | C2 | H2A | 106.2° | 109.5° |
| C2 | C3 | H3 | 105.1° | 109.5° |
| C2 | C3 | H3A | 101.9° | 109.5° |
| C3 | N4 | S26 | 118.6° | 120.0° |
| N4 | C3 | H3 | 105.1° | 109.4° |
| N4 | C3 | H3A | 101.9° | 109.4° |
| N4 | S26 | O35 | 104.3° | 106.4° |
| N4 | S26 | O34 | 115.4° | 106.4° |
| N4 | S26 | C27 | 100.7° | 107.3° |
| O35 | S26 | O34 | 117.6° | 123.1° |
| O35 | S26 | C27 | 108.9° | 106.4° |
| O34 | S26 | C27 | 108.6° | 106.4° |
| S26 | C27 | C32 | 117.5° | 119.9° |
| C27 | C32 | C31 | 119.7° | 120.0° |
| C27 | C32 | H32 | 120.1° | 120.0° |
| C32 | C31 | C30 | 120.3° | 119.9° |
| C31 | C32 | H32 | 120.2° | 120.0° |
| C32 | C31 | H31 | 119.9° | 120.0° |
| C31 | C30 | N33 | 119.4° | 120.1° |
| C31 | C30 | C29 | 119.9° | 119.9° |
| C30 | C31 | H31 | 119.9° | 120.0° |
| N33 | C30 | C29 | 120.7° | 120.0° |
| C30 | N33 | HN33 | 109.5° | 120.0° |
| C30 | N33 | HN3A | 109.5° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.1° |
| C25 | C23 | H23 | 109.2° | 109.4° |
| C23 | C25 | H25 | 109.5° | 109.5° |
| C23 | C25 | H25A | 109.5° | 109.5° |
| C23 | C25 | H25B | 109.5° | 109.5° |
| N7 | S12 | O21 | 106.4° | 106.4° |
| N7 | S12 | O20 | 107.6° | 106.4° |
| O21 | S12 | O20 | 123.8° | 123.2° |
| C16 | N19 | HN19 | 109.5° | 120.0° |
| C16 | N19 | HN1A | 109.4° | 120.0° |
| C11 | C9 | H9 | 108.7° | 109.5° |
| C9 | C11 | H11 | 109.5° | 109.5° |
| C9 | C11 | H11A | 109.5° | 109.4° |
| C9 | C11 | H11B | 109.5° | 109.5° |
| H5 | C5 | H5A | 113.4° | 109.5° |
| H6 | C6 | H6A | 114.7° | 109.5° |
| H8 | C8 | H8A | 115.5° | 109.4° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H22 | C22 | H22A | 118.2° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H2 | C2 | H2A | 114.1° | 109.5° |
| H3 | C3 | H3A | 121.0° | 109.5° |
| HN33 | N33 | HN3A | 109.5° | 120.0° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| HN19 | N19 | HN1A | 109.5° | 120.0° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C2 | HN1 | 120.0° | 124.0° |
| N1 | C5 | C6 | H5 | 120.0° | 120.0° |
| N1 | C5 | C6 | H5A | 117.8° | 120.0° |
| N1 | C5 | C6 | N7 | 93.3° | 180.0° |
| C5 | N1 | C2 | C3 | 146.0° | 180.0° |
| N1 | C5 | H5 | H5A | 118.0° | 120.1° |
| N1 | C5 | C6 | H6 | 26.7° | 60.0° |
| N1 | C5 | C6 | H6A | 149.7° | 60.0° |
| C5 | N1 | C2 | H2 | 26.0° | 60.0° |
| C5 | N1 | C2 | H2A | 96.6° | 60.0° |
| C2 | N1 | C5 | C6 | 156.6° | 180.0° |
| N1 | C2 | C3 | H2 | 120.0° | 120.1° |
| N1 | C2 | C3 | H2A | 117.4° | 119.9° |
| N1 | C2 | C3 | N4 | 74.1° | 180.0° |
| C2 | N1 | C5 | H5 | 83.4° | 60.1° |
| C2 | N1 | C5 | H5A | 38.7° | 60.0° |
| N1 | C2 | H2 | H2A | 117.7° | 119.9° |
| N1 | C2 | C3 | H3 | 165.9° | 60.0° |
| N1 | C2 | C3 | H3A | 38.9° | 60.1° |
| C5 | C6 | N7 | H6 | 120.0° | 120.0° |
| C5 | C6 | N7 | H6A | 117.0° | 120.0° |
| C5 | C6 | N7 | C8 | 79.4° | 85.0° |
| C5 | C6 | N7 | S12 | 102.0° | 95.0° |
| C6 | C5 | N1 | HN1 | 83.4° | 56.0° |
| C6 | C5 | H5 | H5A | 118.0° | 120.0° |
| C5 | C6 | H6 | H6A | 117.4° | 120.0° |
| C6 | N7 | C8 | S12 | 178.6° | 180.0° |
| C6 | N7 | C8 | C9 | 23.5° | 85.0° |
| C6 | N7 | S12 | C13 | 68.4° | 90.0° |
| C6 | N7 | S12 | O21 | 178.9° | 23.5° |
| C6 | N7 | S12 | O20 | 44.3° | 156.5° |
| N7 | C6 | C5 | H5 | 146.7° | 60.0° |
| N7 | C6 | C5 | H5A | 24.6° | 60.0° |
| N7 | C6 | H6 | H6A | 117.3° | 120.0° |
| C6 | N7 | C8 | H8 | 143.5° | 155.0° |
| C6 | N7 | C8 | H8A | 93.1° | 35.0° |
| N7 | C8 | C9 | H8 | 120.0° | 120.0° |
| N7 | C8 | C9 | H8A | 116.5° | 120.0° |
| N7 | C8 | C9 | C10 | 91.1° | 65.0° |
| C8 | N7 | S12 | C13 | 110.4° | 90.0° |
| C8 | N7 | S12 | O21 | 2.4° | 156.5° |
| C8 | N7 | S12 | O20 | 137.0° | 23.5° |
| N7 | C8 | C9 | C11 | 147.8° | 175.0° |
| C8 | N7 | C6 | H6 | 160.6° | 34.9° |
| C8 | N7 | C6 | H6A | 37.7° | 155.0° |
| N7 | C8 | H8 | H8A | 116.9° | 120.0° |
| N7 | C8 | C9 | H9 | 28.7° | 55.0° |
| C8 | C9 | C10 | C11 | 121.7° | 120.0° |
| C8 | C9 | C10 | H9 | 119.1° | 119.9° |
| C9 | C8 | N7 | S12 | 157.9° | 95.0° |
| C8 | C9 | C11 | H9 | 119.1° | 119.9° |
| C9 | C8 | H8 | H8A | 116.9° | 119.9° |
| C8 | C9 | C10 | H10 | 23.2° | 60.0° |
| C8 | C9 | C10 | H10A | 143.2° | 180.0° |
| C8 | C9 | C10 | H10B | 96.8° | 59.9° |
| C8 | C9 | C11 | H11 | 152.9° | 60.0° |
| C8 | C9 | C11 | H11A | 87.1° | 180.0° |
| C8 | C9 | C11 | H11B | 32.9° | 60.0° |
| C10 | C9 | C11 | H9 | 119.8° | 120.0° |
| C10 | C9 | C8 | H8 | 148.9° | 55.1° |
| C10 | C9 | C8 | H8A | 25.4° | 175.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 119.9° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 31.7° | 180.0° |
| C10 | C9 | C11 | H11A | 151.7° | 60.0° |
| C10 | C9 | C11 | H11B | 88.3° | 60.0° |
| S12 | C13 | C18 | C14 | 178.2° | 179.7° |
| S12 | C13 | C14 | C15 | 179.4° | 180.0° |
| S12 | C13 | C18 | C17 | 178.0° | 180.0° |
| C13 | S12 | N7 | O21 | 112.8° | 113.6° |
| C13 | S12 | N7 | O20 | 112.6° | 113.5° |
| C13 | S12 | O21 | O20 | 125.9° | 123.0° |
| S12 | C13 | C18 | H18 | 2.0° | 0.0° |
| S12 | C13 | C14 | H14 | 0.6° | 0.0° |
| C18 | C13 | C14 | C15 | 1.2° | 0.2° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 3.0° | 0.1° |
| C18 | C13 | S12 | N7 | 104.1° | 90.0° |
| C18 | C13 | S12 | O21 | 144.0° | 156.5° |
| C18 | C13 | S12 | O20 | 8.8° | 23.5° |
| C13 | C18 | C17 | H17 | 177.1° | 179.9° |
| C18 | C13 | C14 | H14 | 178.8° | 179.8° |
| C13 | C14 | C15 | C16 | 2.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 3.8° | 0.3° |
| C14 | C13 | S12 | N7 | 77.6° | 90.3° |
| C14 | C13 | S12 | O21 | 34.2° | 23.3° |
| C14 | C13 | S12 | O20 | 169.4° | 156.2° |
| C13 | C14 | C15 | H15 | 177.7° | 179.8° |
| C14 | C13 | C18 | H18 | 176.2° | 179.8° |
| C16 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C15 | C16 | C17 | N19 | 178.5° | 179.8° |
| C15 | C16 | C17 | H17 | 179.6° | 179.8° |
| C15 | C16 | N19 | HN19 | 102.0° | 0.0° |
| C15 | C16 | N19 | HN1A | 138.0° | 180.0° |
| C16 | C15 | C14 | H14 | 177.8° | 180.0° |
| C14 | C15 | C16 | C17 | 3.1° | 0.2° |
| C14 | C15 | C16 | N19 | 178.4° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | N19 | 178.9° | 180.0° |
| C17 | C16 | C15 | H15 | 176.9° | 180.0° |
| C16 | C17 | C18 | H18 | 177.1° | 180.0° |
| C17 | C16 | N19 | HN19 | 76.6° | 179.7° |
| C17 | C16 | N19 | HN1A | 43.4° | 0.2° |
| N4 | C22 | C23 | H22 | 120.0° | 120.0° |
| N4 | C22 | C23 | H22A | 114.8° | 120.0° |
| N4 | C22 | C23 | C24 | 154.1° | 64.1° |
| C22 | N4 | C3 | C2 | 140.2° | 85.1° |
| C22 | N4 | C3 | S26 | 179.1° | 179.9° |
| C22 | N4 | S26 | O35 | 6.9° | 160.7° |
| C22 | N4 | S26 | O34 | 137.5° | 27.8° |
| C22 | N4 | S26 | C27 | 105.9° | 85.7° |
| N4 | C22 | C23 | C25 | 85.0° | 175.9° |
| N4 | C22 | H22 | H22A | 115.7° | 119.9° |
| C22 | N4 | C3 | H3 | 99.8° | 35.0° |
| C22 | N4 | C3 | H3A | 27.2° | 155.0° |
| N4 | C22 | C23 | H23 | 34.5° | 56.0° |
| C22 | C23 | C24 | C25 | 121.1° | 120.0° |
| C22 | C23 | C24 | H23 | 119.3° | 120.0° |
| C23 | C22 | N4 | C3 | 59.8° | 66.2° |
| C23 | C22 | N4 | S26 | 121.1° | 113.7° |
| C22 | C23 | C25 | H23 | 119.3° | 120.0° |
| C23 | C22 | H22 | H22A | 115.6° | 120.0° |
| C22 | C23 | C24 | H24 | 4.8° | 61.0° |
| C22 | C23 | C24 | H24A | 115.2° | 178.9° |
| C22 | C23 | C24 | H24B | 124.8° | 58.9° |
| C22 | C23 | C25 | H25 | 34.8° | 59.9° |
| C22 | C23 | C25 | H25A | 154.9° | 180.0° |
| C22 | C23 | C25 | H25B | 85.1° | 60.0° |
| C24 | C23 | C25 | H23 | 119.6° | 120.0° |
| C24 | C23 | C22 | H22 | 34.1° | 56.0° |
| C24 | C23 | C22 | H22A | 91.1° | 175.9° |
| C23 | C24 | H24 | H24A | 120.0° | 120.1° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C24 | C23 | C25 | H25 | 155.9° | 179.9° |
| C24 | C23 | C25 | H25A | 84.0° | 60.0° |
| C24 | C23 | C25 | H25B | 36.0° | 60.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C28 | C27 | S26 | N4 | 69.0° | 83.3° |
| C28 | C27 | S26 | O35 | 40.2° | 30.3° |
| C28 | C27 | S26 | O34 | 169.4° | 163.2° |
| C28 | C27 | S26 | C32 | 178.8° | 180.0° |
| C28 | C27 | C32 | C31 | 1.8° | 0.0° |
| C27 | C28 | C29 | C30 | 2.9° | 0.0° |
| C28 | C27 | C32 | H32 | 178.3° | 180.0° |
| C27 | C28 | C29 | H29 | 177.1° | 180.0° |
| C29 | C28 | C27 | S26 | 178.9° | 180.0° |
| C29 | C28 | C27 | C32 | 0.1° | 0.0° |
| C28 | C29 | C30 | C31 | 4.2° | 0.0° |
| C28 | C29 | C30 | N33 | 177.2° | 180.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C2 | C3 | N4 | H3 | 120.0° | 120.0° |
| C2 | C3 | N4 | H3A | 112.9° | 120.0° |
| C2 | C3 | N4 | S26 | 40.7° | 95.0° |
| C3 | C2 | N1 | HN1 | 94.0° | 56.0° |
| C3 | C2 | H2 | H2A | 117.6° | 120.0° |
| C2 | C3 | H3 | H3A | 114.3° | 120.1° |
| C3 | N4 | S26 | O35 | 174.0° | 19.4° |
| C3 | N4 | S26 | O34 | 43.4° | 152.3° |
| C3 | N4 | S26 | C27 | 73.2° | 94.2° |
| C3 | N4 | C22 | H22 | 179.8° | 173.7° |
| C3 | N4 | C22 | H22A | 55.0° | 53.8° |
| N4 | C3 | C2 | H2 | 45.9° | 60.0° |
| N4 | C3 | C2 | H2A | 168.5° | 60.0° |
| N4 | C3 | H3 | H3A | 114.4° | 120.0° |
| N4 | S26 | O35 | O34 | 129.3° | 122.9° |
| N4 | S26 | O35 | C27 | 106.8° | 114.2° |
| N4 | S26 | O34 | C27 | 112.1° | 114.1° |
| N4 | S26 | C27 | C32 | 112.2° | 96.7° |
| S26 | N4 | C22 | H22 | 1.1° | 6.4° |
| S26 | N4 | C22 | H22A | 124.1° | 126.3° |
| S26 | N4 | C3 | H3 | 79.3° | 145.0° |
| S26 | N4 | C3 | H3A | 153.6° | 24.9° |
| O35 | S26 | O34 | C27 | 124.1° | 123.0° |
| O35 | S26 | C27 | C32 | 138.6° | 149.7° |
| O34 | S26 | C27 | C32 | 9.4° | 16.8° |
| S26 | C27 | C32 | C31 | 179.4° | 180.0° |
| S26 | C27 | C28 | H28 | 1.1° | 0.3° |
| S26 | C27 | C32 | H32 | 0.6° | 0.0° |
| C27 | C32 | C31 | H32 | 180.0° | 180.0° |
| C27 | C32 | C31 | C30 | 0.5° | 0.0° |
| C32 | C27 | C28 | H28 | 179.9° | 179.7° |
| C27 | C32 | C31 | H31 | 179.5° | 180.0° |
| C32 | C31 | C30 | H31 | 180.0° | 179.9° |
| C32 | C31 | C30 | N33 | 178.9° | 180.0° |
| C32 | C31 | C30 | C29 | 2.5° | 0.0° |
| C31 | C30 | N33 | C29 | 178.6° | 180.0° |
| C30 | C31 | C32 | H32 | 179.6° | 180.0° |
| C31 | C30 | N33 | HN33 | 43.9° | 0.1° |
| C31 | C30 | N33 | HN3A | 76.2° | 179.9° |
| C31 | C30 | C29 | H29 | 175.8° | 180.0° |
| N33 | C30 | C31 | H31 | 1.1° | 0.0° |
| C30 | N33 | HN33 | HN3A | 120.0° | 179.9° |
| N33 | C30 | C29 | H29 | 2.8° | 0.0° |
| C30 | C29 | C28 | H28 | 177.1° | 179.7° |
| C29 | C30 | C31 | H31 | 177.5° | 180.0° |
| C29 | C30 | N33 | HN33 | 134.7° | 179.9° |
| C29 | C30 | N33 | HN3A | 105.3° | 0.1° |
| C25 | C23 | C22 | H22 | 155.0° | 64.1° |
| C25 | C23 | C22 | H22A | 29.8° | 55.9° |
| C25 | C23 | C24 | H24 | 125.9° | 59.0° |
| C25 | C23 | C24 | H24A | 5.9° | 61.1° |
| C25 | C23 | C24 | H24B | 114.1° | 178.9° |
| C23 | C25 | H25 | H25A | 120.0° | 120.1° |
| C23 | C25 | H25 | H25B | 120.0° | 120.0° |
| C23 | C25 | H25A | H25B | 120.0° | 120.0° |
| N7 | S12 | O21 | O20 | 125.2° | 122.9° |
| S12 | N7 | C6 | H6 | 18.0° | 145.0° |
| S12 | N7 | C6 | H6A | 141.0° | 25.0° |
| S12 | N7 | C8 | H8 | 37.9° | 25.0° |
| S12 | N7 | C8 | H8A | 85.6° | 145.0° |
| N19 | C16 | C15 | H15 | 1.6° | 0.2° |
| N19 | C16 | C17 | H17 | 1.1° | 0.0° |
| C16 | N19 | HN19 | HN1A | 120.0° | 180.0° |
| C11 | C9 | C8 | H8 | 27.8° | 65.0° |
| C11 | C9 | C8 | H8A | 95.6° | 55.0° |
| C11 | C9 | C10 | H10 | 144.9° | 60.0° |
| C11 | C9 | C10 | H10A | 95.1° | 60.0° |
| C11 | C9 | C10 | H10B | 24.9° | 180.0° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| HN1 | N1 | C5 | H5 | 36.6° | 64.0° |
| HN1 | N1 | C5 | H5A | 158.7° | 176.0° |
| HN1 | N1 | C2 | H2 | 146.0° | 176.0° |
| HN1 | N1 | C2 | H2A | 23.3° | 64.0° |
| H5 | C5 | C6 | H6 | 93.3° | NaN° |
| H5 | C5 | C6 | H6A | 29.7° | 60.0° |
| H5A | C5 | C6 | H6 | 144.6° | 60.0° |
| H5A | C5 | C6 | H6A | 92.5° | 180.0° |
| H8 | C8 | C9 | H9 | 91.3° | 175.0° |
| H8A | C8 | C9 | H9 | 145.2° | 65.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 95.9° | 179.9° |
| H10A | C10 | C9 | H9 | 24.1° | 60.1° |
| H10B | C10 | C9 | H9 | 144.1° | 60.0° |
| H15 | C15 | C14 | H14 | 2.3° | 0.2° |
| H17 | C17 | C18 | H18 | 2.9° | 0.0° |
| H22 | C22 | C23 | H23 | 85.5° | 176.0° |
| H22A | C22 | C23 | H23 | 149.3° | 64.0° |
| H24 | C24 | H24A | H24B | 120.1° | 119.9° |
| H24 | C24 | C23 | H23 | 114.5° | 178.9° |
| H24A | C24 | C23 | H23 | 125.5° | 58.9° |
| H24B | C24 | C23 | H23 | 5.5° | 61.1° |
| H28 | C28 | C29 | H29 | 2.9° | 0.3° |
| H2 | C2 | C3 | H3 | 74.1° | 179.9° |
| H2 | C2 | C3 | H3A | 158.8° | 60.0° |
| H2A | C2 | C3 | H3 | 48.5° | 59.9° |
| H2A | C2 | C3 | H3A | 78.5° | 180.0° |
| H32 | C32 | C31 | H31 | 0.4° | 0.1° |
| H23 | C23 | C25 | H25 | 84.5° | 60.0° |
| H23 | C23 | C25 | H25A | 35.6° | 60.1° |
| H23 | C23 | C25 | H25B | 155.6° | 180.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| H9 | C9 | C11 | H11 | 88.0° | 60.0° |
| H9 | C9 | C11 | H11A | 32.0° | 60.0° |
| H9 | C9 | C11 | H11B | 152.0° | 180.0° |
| H11 | C11 | H11A | H11B | 119.9° | 120.0° |
