1G5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C23 | sing | 1.53Å | 1.56Å | |
| C35 | S36 | sing | 1.81Å | 1.81Å | |
| C23 | C21 | sing | 1.53Å | 1.56Å | |
| O37 | S36 | doub | 1.42Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C22 | C24 | sing | 1.51Å | 1.54Å | |
| S36 | C39 | sing | 1.81Å | 1.81Å | |
| S36 | O38 | doub | 1.42Å | 1.45Å | |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C24 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| N20 | C19 | sing | 1.35Å | 1.37Å | |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C30 | sing | 1.51Å | 1.54Å | |
| N31 | C30 | sing | 1.47Å | 1.48Å | |
| C19 | O33 | doub | 1.21Å | 1.23Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C40 | sing | 1.53Å | 1.56Å | |
| C18 | N17 | sing | 1.46Å | 1.47Å | |
| C40 | O41 | sing | 1.43Å | 1.44Å | |
| N17 | C15 | sing | 1.35Å | 1.36Å | |
| C14 | C12 | sing | 1.53Å | 1.56Å | |
| C15 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.35Å | 1.36Å | |
| O32 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | C4 | sing | 1.48Å | 1.52Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O8 | sing | 1.36Å | 1.40Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| O8 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C40 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| O41 | H21 | sing | 0.97Å | 0.95Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C35 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | H27 | sing | 1.09Å | 1.10Å | |
| C39 | H28 | sing | 1.09Å | 1.10Å | |
| C39 | H29 | sing | 1.09Å | 1.10Å | |
| C39 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C26 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.09Å | 1.10Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| N31 | H37 | sing | 1.01Å | 1.00Å | |
| N31 | H38 | sing | 1.01Å | 1.00Å | |
| C28 | H40 | sing | 1.08Å | 1.08Å | |
| C29 | H41 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C35 | S36 | 121.2° | 109.5° |
| C35 | C23 | C21 | 107.0° | 109.5° |
| C35 | C23 | H24 | 110.1° | 109.5° |
| C35 | C23 | H25 | 110.1° | 109.4° |
| C23 | C35 | H26 | 106.5° | 109.5° |
| C23 | C35 | H27 | 106.5° | 109.4° |
| C35 | S36 | O37 | 106.2° | 108.6° |
| C35 | S36 | C39 | 108.0° | 101.9° |
| C35 | S36 | O38 | 108.8° | 108.6° |
| S36 | C35 | H26 | 106.4° | 109.5° |
| S36 | C35 | H27 | 106.5° | 109.5° |
| C23 | C21 | C22 | 112.7° | 109.4° |
| C23 | C21 | N20 | 117.7° | 109.4° |
| C23 | C21 | H23 | 104.2° | 109.5° |
| C21 | C23 | H24 | 110.1° | 109.5° |
| C21 | C23 | H25 | 110.1° | 109.4° |
| O37 | S36 | C39 | 107.3° | 108.6° |
| O37 | S36 | O38 | 117.9° | 119.2° |
| C21 | C22 | C24 | 115.4° | 109.5° |
| C22 | C21 | N20 | 111.6° | 109.5° |
| C22 | C21 | H23 | 104.1° | 109.5° |
| C21 | C22 | H31 | 108.0° | 109.5° |
| C21 | C22 | H32 | 108.0° | 109.5° |
| C22 | C24 | C25 | 118.6° | 120.0° |
| C22 | C24 | C29 | 122.7° | 120.0° |
| C24 | C22 | H31 | 108.0° | 109.5° |
| C24 | C22 | H32 | 108.0° | 109.4° |
| C39 | S36 | O38 | 108.2° | 108.5° |
| S36 | C39 | H28 | 109.5° | 109.5° |
| S36 | C39 | H29 | 109.5° | 109.5° |
| S36 | C39 | H30 | 109.5° | 109.5° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C25 | C24 | C29 | 118.7° | 120.0° |
| C24 | C25 | H33 | 119.6° | 120.0° |
| C25 | C26 | C27 | 120.4° | 120.0° |
| C26 | C25 | H33 | 119.5° | 120.0° |
| C25 | C26 | H34 | 119.8° | 120.0° |
| C21 | N20 | C19 | 130.4° | 120.0° |
| C21 | N20 | H22 | 114.8° | 120.0° |
| N20 | C21 | H23 | 105.0° | 109.5° |
| C24 | C29 | C28 | 120.4° | 120.0° |
| C24 | C29 | H41 | 119.8° | 120.0° |
| C26 | C27 | C28 | 118.9° | 120.0° |
| C26 | C27 | C30 | 120.5° | 120.0° |
| C27 | C26 | H34 | 119.8° | 120.0° |
| C29 | C28 | C27 | 120.7° | 120.0° |
| C29 | C28 | H40 | 119.6° | 120.0° |
| C28 | C29 | H41 | 119.8° | 120.0° |
| N20 | C19 | O33 | 116.3° | 120.0° |
| N20 | C19 | C18 | 129.6° | 120.0° |
| C19 | N20 | H22 | 114.8° | 120.0° |
| C28 | C27 | C30 | 120.7° | 120.0° |
| C27 | C28 | H40 | 119.6° | 120.0° |
| C27 | C30 | N31 | 111.6° | 109.4° |
| C27 | C30 | H35 | 108.9° | 109.5° |
| C27 | C30 | H36 | 108.9° | 109.5° |
| N31 | C30 | H35 | 108.9° | 109.5° |
| N31 | C30 | H36 | 108.9° | 109.5° |
| C30 | N31 | H37 | 109.5° | 111.0° |
| C30 | N31 | H38 | 109.5° | 111.0° |
| O33 | C19 | C18 | 114.1° | 120.0° |
| C19 | C18 | C40 | 115.7° | 109.4° |
| C19 | C18 | N17 | 113.9° | 109.5° |
| C19 | C18 | H18 | 100.8° | 109.5° |
| C40 | C18 | N17 | 119.9° | 109.4° |
| C18 | C40 | O41 | 110.4° | 109.5° |
| C40 | C18 | H18 | 100.7° | 109.5° |
| C18 | C40 | H19 | 109.2° | 109.5° |
| C18 | C40 | H20 | 109.2° | 109.5° |
| C18 | N17 | C15 | 123.9° | 120.0° |
| C18 | N17 | H17 | 118.1° | 120.0° |
| N17 | C18 | H18 | 101.3° | 109.5° |
| O41 | C40 | H19 | 109.2° | 109.4° |
| O41 | C40 | H20 | 109.2° | 109.5° |
| C40 | O41 | H21 | 109.5° | 114.0° |
| N17 | C15 | O16 | 124.2° | 120.0° |
| N17 | C15 | C11 | 118.1° | 120.0° |
| C15 | N17 | H17 | 118.1° | 120.0° |
| C14 | C12 | C11 | 113.6° | 109.5° |
| C14 | C12 | C13 | 108.2° | 109.5° |
| C14 | C12 | H10 | 108.1° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H15 | 109.5° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.4° |
| O16 | C15 | C11 | 117.7° | 120.0° |
| C15 | C11 | C12 | 115.0° | 109.5° |
| C15 | C11 | N10 | 111.9° | 109.4° |
| C15 | C11 | H9 | 106.8° | 109.5° |
| C11 | C12 | C13 | 110.8° | 109.5° |
| C12 | C11 | N10 | 109.1° | 109.5° |
| C12 | C11 | H9 | 106.3° | 109.5° |
| C11 | C12 | H10 | 108.0° | 109.5° |
| C13 | C12 | H10 | 108.1° | 109.4° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C11 | N10 | C9 | 123.1° | 120.0° |
| C11 | N10 | H8 | 118.4° | 120.0° |
| N10 | C11 | H9 | 107.4° | 109.4° |
| N10 | C9 | O32 | 122.6° | 120.0° |
| N10 | C9 | C4 | 120.4° | 120.0° |
| C9 | N10 | H8 | 118.4° | 120.0° |
| O32 | C9 | C4 | 117.0° | 120.0° |
| C9 | C4 | C5 | 119.6° | 120.1° |
| C9 | C4 | C3 | 121.1° | 120.2° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | C3 | 119.2° | 119.7° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.2° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C4 | C3 | C7 | 121.3° | 120.1° |
| C4 | C3 | C2 | 119.9° | 119.8° |
| C6 | C1 | C2 | 120.2° | 120.2° |
| C6 | C1 | H5 | 119.9° | 119.9° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| C7 | C3 | C2 | 118.8° | 120.1° |
| C3 | C7 | H1 | 109.5° | 109.5° |
| C3 | C7 | H2 | 109.5° | 109.4° |
| C3 | C7 | H3 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | O8 | 120.2° | 119.9° |
| C1 | C2 | O8 | 119.9° | 120.0° |
| C2 | C1 | H5 | 119.9° | 119.9° |
| C2 | O8 | H4 | 109.5° | 114.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H13 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H19 | C40 | H20 | 109.5° | 109.4° |
| H24 | C23 | H25 | 109.5° | 109.5° |
| H26 | C35 | H27 | 109.5° | 109.5° |
| H28 | C39 | H29 | 109.4° | 109.4° |
| H28 | C39 | H30 | 109.5° | 109.5° |
| H29 | C39 | H30 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H35 | C30 | H36 | 109.5° | 109.5° |
| H37 | N31 | H38 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C35 | S36 | H26 | 121.6° | 120.0° |
| C23 | C35 | S36 | H27 | 121.6° | 120.0° |
| C35 | C23 | C21 | H24 | 119.6° | 120.0° |
| C35 | C23 | C21 | H25 | 119.6° | 119.9° |
| C23 | C35 | S36 | O37 | 124.3° | 65.5° |
| C35 | C23 | C21 | C22 | 86.7° | 175.0° |
| C23 | C35 | S36 | C39 | 9.4° | 180.0° |
| C23 | C35 | S36 | O38 | 107.8° | 65.5° |
| C35 | C23 | C21 | N20 | 45.4° | 65.0° |
| C35 | C23 | C21 | H23 | 161.0° | 54.9° |
| C35 | C23 | H24 | H25 | 121.1° | 120.0° |
| C23 | C35 | H26 | H27 | 114.7° | 120.0° |
| S36 | C35 | C23 | C21 | 88.1° | 180.0° |
| C35 | S36 | O37 | C39 | 115.3° | 110.1° |
| C35 | S36 | O37 | O38 | 122.2° | 125.0° |
| C35 | S36 | C39 | O38 | 117.6° | 114.5° |
| S36 | C35 | C23 | H24 | 152.2° | 60.0° |
| S36 | C35 | C23 | H25 | 31.5° | 60.0° |
| S36 | C35 | H26 | H27 | 114.7° | 120.0° |
| C35 | S36 | C39 | H28 | 180.0° | 60.0° |
| C35 | S36 | C39 | H29 | 60.0° | 60.0° |
| C35 | S36 | C39 | H30 | 60.0° | 180.0° |
| C23 | C21 | C22 | N20 | 135.0° | 120.0° |
| C23 | C21 | C22 | H23 | 112.3° | 120.0° |
| C23 | C21 | C22 | C24 | 145.5° | 175.0° |
| C23 | C21 | N20 | H23 | 115.2° | 120.0° |
| C23 | C21 | N20 | C19 | 120.1° | 85.0° |
| C23 | C21 | N20 | H22 | 59.8° | 95.0° |
| C21 | C23 | H24 | H25 | 121.1° | 120.0° |
| C21 | C23 | C35 | H26 | 150.2° | 60.0° |
| C21 | C23 | C35 | H27 | 33.5° | 60.1° |
| C23 | C21 | C22 | H31 | 93.6° | 65.0° |
| C23 | C21 | C22 | H32 | 24.6° | 55.1° |
| O37 | S36 | C39 | O38 | 128.3° | 131.0° |
| O37 | S36 | C35 | H26 | 2.6° | 54.5° |
| O37 | S36 | C35 | H27 | 114.1° | 174.5° |
| O37 | S36 | C39 | H28 | 65.9° | 174.5° |
| O37 | S36 | C39 | H29 | 174.2° | 54.5° |
| O37 | S36 | C39 | H30 | 54.2° | 65.5° |
| C21 | C22 | C24 | H31 | 120.8° | 120.0° |
| C21 | C22 | C24 | H32 | 120.9° | 120.0° |
| C21 | C22 | C24 | C25 | 169.4° | 89.7° |
| C22 | C21 | N20 | H23 | 112.2° | 120.1° |
| C21 | C22 | C24 | C29 | 10.8° | 90.0° |
| C22 | C21 | N20 | C19 | 107.3° | 155.0° |
| C22 | C21 | N20 | H22 | 72.8° | 25.0° |
| C22 | C21 | C23 | H24 | 32.9° | 65.0° |
| C22 | C21 | C23 | H25 | 153.6° | 55.0° |
| C21 | C22 | H31 | H32 | 117.3° | 120.0° |
| C22 | C24 | C25 | C29 | 179.8° | 179.6° |
| C22 | C24 | C25 | C26 | 179.9° | 180.0° |
| C24 | C22 | C21 | N20 | 79.5° | 65.0° |
| C22 | C24 | C29 | C28 | 180.0° | 179.8° |
| C24 | C22 | C21 | H23 | 33.2° | 55.0° |
| C24 | C22 | H31 | H32 | 117.3° | 119.9° |
| C22 | C24 | C25 | H33 | 0.1° | 0.1° |
| C22 | C24 | C29 | H41 | 0.0° | 0.0° |
| C39 | S36 | C35 | H26 | 112.3° | 60.0° |
| C39 | S36 | C35 | H27 | 131.0° | 60.0° |
| S36 | C39 | H28 | H29 | 120.0° | 120.0° |
| S36 | C39 | H28 | H30 | 120.0° | 120.1° |
| S36 | C39 | H29 | H30 | 120.0° | 120.1° |
| O38 | S36 | C35 | H26 | 130.5° | 174.5° |
| O38 | S36 | C35 | H27 | 13.8° | 54.5° |
| O38 | S36 | C39 | H28 | 62.4° | 54.6° |
| O38 | S36 | C39 | H29 | 57.5° | 174.5° |
| O38 | S36 | C39 | H30 | 177.6° | 65.5° |
| C24 | C25 | C26 | H33 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.2° | 0.1° |
| C25 | C24 | C29 | C28 | 0.2° | 0.6° |
| C25 | C24 | C22 | H31 | 48.6° | 150.3° |
| C25 | C24 | C22 | H32 | 69.7° | 30.3° |
| C24 | C25 | C26 | H34 | 179.8° | 179.9° |
| C25 | C24 | C29 | H41 | 179.8° | 179.7° |
| C26 | C25 | C24 | C29 | 0.3° | 0.3° |
| C25 | C26 | C27 | H34 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | C30 | 179.9° | 180.0° |
| C21 | N20 | C19 | H22 | 180.0° | 180.0° |
| C21 | N20 | C19 | O33 | 12.0° | 0.0° |
| C21 | N20 | C19 | C18 | 168.4° | 180.0° |
| N20 | C21 | C23 | H24 | 165.0° | 55.0° |
| N20 | C21 | C23 | H25 | 74.2° | 175.0° |
| N20 | C21 | C22 | H31 | 41.4° | 55.0° |
| N20 | C21 | C22 | H32 | 159.6° | 175.0° |
| C24 | C29 | C28 | H41 | 180.0° | 179.7° |
| C24 | C29 | C28 | C27 | 0.1° | 0.5° |
| C29 | C24 | C22 | H31 | 131.7° | 30.1° |
| C29 | C24 | C22 | H32 | 110.1° | 150.1° |
| C29 | C24 | C25 | H33 | 179.7° | 179.7° |
| C24 | C29 | C28 | H40 | 179.9° | 179.8° |
| C26 | C27 | C28 | C29 | 0.0° | 0.2° |
| C26 | C27 | C28 | C30 | 179.8° | 180.0° |
| C26 | C27 | C30 | N31 | 3.7° | 90.0° |
| C27 | C26 | C25 | H33 | 179.8° | 180.0° |
| C26 | C27 | C30 | H35 | 124.0° | 150.0° |
| C26 | C27 | C30 | H36 | 116.6° | 30.0° |
| C26 | C27 | C28 | H40 | 180.0° | 179.9° |
| C29 | C28 | C27 | H40 | 180.0° | 179.7° |
| C29 | C28 | C27 | C30 | 179.8° | 179.8° |
| N20 | C19 | O33 | C18 | 179.7° | 180.0° |
| N20 | C19 | C18 | C40 | 39.5° | 60.0° |
| N20 | C19 | C18 | N17 | 175.6° | 180.0° |
| N20 | C19 | C18 | H18 | 68.0° | 59.9° |
| C19 | N20 | C21 | H23 | 4.9° | 35.0° |
| C28 | C27 | C30 | N31 | 176.5° | 90.0° |
| C28 | C27 | C26 | H34 | 179.9° | 180.0° |
| C28 | C27 | C30 | H35 | 56.2° | 30.0° |
| C28 | C27 | C30 | H36 | 63.2° | 150.0° |
| C27 | C28 | C29 | H41 | 179.9° | 179.7° |
| C27 | C30 | N31 | H35 | 120.3° | 120.0° |
| C27 | C30 | N31 | H36 | 120.3° | 120.0° |
| C30 | C27 | C26 | H34 | 0.1° | 0.0° |
| C27 | C30 | H35 | H36 | 119.0° | 120.0° |
| C27 | C30 | N31 | H37 | 180.0° | 180.0° |
| C27 | C30 | N31 | H38 | 60.0° | 56.1° |
| C30 | C27 | C28 | H40 | 0.2° | 0.1° |
| N31 | C30 | H35 | H36 | 119.0° | 120.1° |
| C30 | N31 | H37 | H38 | 120.0° | 123.9° |
| O33 | C19 | C18 | C40 | 140.1° | 120.0° |
| O33 | C19 | C18 | N17 | 4.7° | 0.0° |
| O33 | C19 | C18 | H18 | 112.3° | 120.0° |
| O33 | C19 | N20 | H22 | 168.0° | 180.0° |
| C19 | C18 | C40 | N17 | 142.6° | 120.0° |
| C19 | C18 | C40 | H18 | 107.6° | 120.0° |
| C19 | C18 | N17 | H18 | 107.3° | 120.0° |
| C19 | C18 | C40 | O41 | 79.8° | 55.0° |
| C19 | C18 | N17 | C15 | 119.8° | 155.0° |
| C19 | C18 | N17 | H17 | 60.2° | 24.9° |
| C19 | C18 | C40 | H19 | 40.3° | 65.0° |
| C19 | C18 | C40 | H20 | 160.0° | 175.0° |
| C18 | C19 | N20 | H22 | 11.6° | 0.0° |
| C40 | C18 | N17 | H18 | 109.4° | 120.0° |
| C18 | C40 | O41 | H19 | 120.1° | 120.0° |
| C18 | C40 | O41 | H20 | 120.2° | 120.1° |
| C40 | C18 | N17 | C15 | 97.0° | 85.0° |
| C40 | C18 | N17 | H17 | 83.0° | 95.0° |
| C18 | C40 | H19 | H20 | 119.6° | 120.0° |
| C18 | C40 | O41 | H21 | 180.0° | 180.0° |
| N17 | C18 | C40 | O41 | 62.7° | 65.0° |
| C18 | N17 | C15 | H17 | 180.0° | 180.0° |
| C18 | N17 | C15 | O16 | 0.4° | 0.0° |
| C18 | N17 | C15 | C11 | 179.1° | 180.0° |
| N17 | C18 | C40 | H19 | 177.1° | 175.0° |
| N17 | C18 | C40 | H20 | 57.4° | 55.1° |
| O41 | C40 | C18 | H18 | 172.5° | 174.9° |
| O41 | C40 | H19 | H20 | 119.6° | 120.0° |
| N17 | C15 | O16 | C11 | 179.5° | 180.0° |
| N17 | C15 | C11 | C12 | 99.7° | 60.0° |
| N17 | C15 | C11 | N10 | 135.1° | 180.0° |
| N17 | C15 | C11 | H9 | 17.9° | 60.1° |
| C15 | N17 | C18 | H18 | 12.4° | 35.0° |
| C14 | C12 | C11 | C15 | 34.6° | 60.0° |
| C14 | C12 | C11 | C13 | 122.0° | 120.0° |
| C14 | C12 | C11 | H10 | 119.8° | 120.0° |
| C14 | C12 | C13 | H10 | 116.8° | 120.0° |
| C14 | C12 | C11 | N10 | 161.2° | 60.0° |
| C14 | C12 | C11 | H9 | 83.2° | 180.0° |
| C14 | C12 | C13 | H11 | 180.0° | 60.0° |
| C14 | C12 | C13 | H12 | 60.0° | 180.0° |
| C14 | C12 | C13 | H13 | 60.0° | 60.0° |
| C12 | C14 | H14 | H15 | 120.0° | 120.0° |
| C12 | C14 | H14 | H16 | 120.0° | 119.9° |
| C12 | C14 | H15 | H16 | 120.0° | 120.0° |
| O16 | C15 | C11 | C12 | 80.8° | 120.0° |
| O16 | C15 | C11 | N10 | 44.4° | 0.0° |
| O16 | C15 | C11 | H9 | 161.6° | 120.0° |
| O16 | C15 | N17 | H17 | 179.6° | 180.0° |
| C15 | C11 | C12 | N10 | 126.6° | 120.0° |
| C15 | C11 | C12 | H9 | 117.9° | 120.0° |
| C15 | C11 | C12 | C13 | 156.6° | 180.0° |
| C15 | C11 | N10 | H9 | 116.8° | 119.9° |
| C15 | C11 | N10 | C9 | 65.6° | 155.0° |
| C15 | C11 | N10 | H8 | 114.3° | 25.0° |
| C15 | C11 | C12 | H10 | 85.2° | 60.0° |
| C11 | C15 | N17 | H17 | 0.9° | 0.0° |
| C11 | C12 | C13 | H10 | 118.1° | 120.0° |
| C12 | C11 | N10 | H9 | 114.8° | 120.1° |
| C12 | C11 | N10 | C9 | 166.0° | 85.0° |
| C12 | C11 | N10 | H8 | 14.1° | 95.0° |
| C11 | C12 | C13 | H11 | 54.9° | 180.0° |
| C11 | C12 | C13 | H12 | 174.9° | 59.9° |
| C11 | C12 | C13 | H13 | 65.1° | 60.0° |
| C11 | C12 | C14 | H14 | 180.0° | 60.0° |
| C11 | C12 | C14 | H15 | 60.0° | 180.0° |
| C11 | C12 | C14 | H16 | 60.0° | 60.0° |
| C13 | C12 | C11 | N10 | 76.7° | 60.0° |
| C13 | C12 | C11 | H9 | 38.8° | 60.0° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C12 | C13 | H11 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H13 | 120.0° | 119.9° |
| C13 | C12 | C14 | H14 | 56.6° | 180.0° |
| C13 | C12 | C14 | H15 | 176.6° | 60.0° |
| C13 | C12 | C14 | H16 | 63.4° | 60.0° |
| C11 | N10 | C9 | H8 | 180.0° | 180.0° |
| C11 | N10 | C9 | O32 | 8.6° | 0.0° |
| C11 | N10 | C9 | C4 | 171.6° | 180.0° |
| N10 | C11 | C12 | H10 | 41.4° | 180.0° |
| N10 | C9 | O32 | C4 | 179.7° | 180.0° |
| N10 | C9 | C4 | C5 | 87.7° | 6.2° |
| N10 | C9 | C4 | C3 | 92.3° | 173.7° |
| C9 | N10 | C11 | H9 | 51.2° | 35.1° |
| O32 | C9 | C4 | C5 | 92.5° | 173.8° |
| O32 | C9 | C4 | C3 | 87.5° | 6.3° |
| O32 | C9 | N10 | H8 | 171.4° | 180.0° |
| C9 | C4 | C5 | C3 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 180.0° | 180.0° |
| C9 | C4 | C3 | C7 | 0.0° | 0.1° |
| C9 | C4 | C3 | C2 | 180.0° | 180.0° |
| C9 | C4 | C5 | H7 | 0.1° | 0.1° |
| C4 | C9 | N10 | H8 | 8.3° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H5 | 179.9° | 179.7° |
| C4 | C3 | C7 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | O8 | 180.0° | 179.8° |
| C4 | C3 | C7 | H1 | 90.0° | 83.4° |
| C4 | C3 | C7 | H2 | 150.0° | 156.6° |
| C4 | C3 | C7 | H3 | 30.0° | 36.6° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H5 | 180.0° | 179.8° |
| C6 | C1 | C2 | O8 | 180.0° | 179.8° |
| C1 | C6 | C5 | H7 | 179.9° | 180.0° |
| C7 | C3 | C2 | C1 | 180.0° | 180.0° |
| C7 | C3 | C2 | O8 | 0.0° | 0.2° |
| C3 | C7 | H1 | H2 | 120.0° | 120.0° |
| C3 | C7 | H1 | H3 | 120.0° | 120.0° |
| C3 | C7 | H2 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | O8 | 180.0° | 179.8° |
| C2 | C3 | C7 | H1 | 90.0° | 96.6° |
| C2 | C3 | C7 | H2 | 30.0° | 23.4° |
| C2 | C3 | C7 | H3 | 149.9° | 143.4° |
| C3 | C2 | O8 | H4 | 180.0° | 90.2° |
| C3 | C2 | C1 | H5 | 180.0° | 179.7° |
| C1 | C2 | O8 | H4 | 0.0° | 90.0° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| O8 | C2 | C1 | H5 | 0.0° | 0.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H5 | C1 | C6 | H6 | 0.1° | 0.2° |
| H6 | C6 | C5 | H7 | 0.1° | 0.0° |
| H8 | N10 | C11 | H9 | 128.9° | 145.0° |
| H9 | C11 | C12 | H10 | 157.0° | 60.0° |
| H10 | C12 | C13 | H11 | 63.2° | 60.0° |
| H10 | C12 | C13 | H12 | 56.8° | 60.1° |
| H10 | C12 | C13 | H13 | 176.8° | 180.0° |
| H10 | C12 | C14 | H14 | 60.3° | 60.1° |
| H10 | C12 | C14 | H15 | 59.8° | 59.9° |
| H10 | C12 | C14 | H16 | 179.7° | 180.0° |
| H11 | C13 | H12 | H13 | 119.9° | 120.0° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H17 | N17 | C18 | H18 | 167.5° | 145.0° |
| H18 | C18 | C40 | H19 | 67.3° | 55.0° |
| H18 | C18 | C40 | H20 | 52.4° | 65.0° |
| H19 | C40 | O41 | H21 | 59.8° | 60.0° |
| H20 | C40 | O41 | H21 | 59.9° | 59.9° |
| H22 | N20 | C21 | H23 | 175.1° | 145.0° |
| H23 | C21 | C23 | H24 | 79.3° | 175.0° |
| H23 | C21 | C23 | H25 | 41.4° | 65.0° |
| H23 | C21 | C22 | H31 | 154.1° | 175.0° |
| H23 | C21 | C22 | H32 | 87.6° | 64.9° |
| H24 | C23 | C35 | H26 | 30.6° | NaN° |
| H24 | C23 | C35 | H27 | 86.1° | 60.0° |
| H25 | C23 | C35 | H26 | 90.1° | 60.0° |
| H25 | C23 | C35 | H27 | 153.1° | 180.0° |
| H28 | C39 | H29 | H30 | 120.0° | 120.0° |
| H33 | C25 | C26 | H34 | 0.2° | 0.0° |
| H35 | C30 | N31 | H37 | 59.7° | 60.1° |
| H35 | C30 | N31 | H38 | 179.7° | 176.1° |
| H36 | C30 | N31 | H37 | 59.7° | 60.0° |
| H36 | C30 | N31 | H38 | 60.3° | 63.9° |
| H40 | C28 | C29 | H41 | 0.1° | 0.0° |
