GQQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.32Å | 1.42Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N6 | doub | 1.32Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.39Å | |
| C7 | O44 | doub | 1.21Å | 1.23Å | |
| C7 | N8 | sing | 1.35Å | 1.33Å | |
| C43 | C41 | sing | 1.53Å | 1.54Å | |
| N8 | C9 | sing | 1.46Å | 1.45Å | |
| C42 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | C41 | sing | 1.53Å | 1.54Å | |
| C40 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | O39 | doub | 1.21Å | 1.23Å | |
| C10 | N11 | sing | 1.35Å | 1.35Å | |
| N11 | C12 | sing | 1.46Å | 1.47Å | |
| C33 | C34 | sing | 1.53Å | 1.55Å | |
| C33 | C38 | sing | 1.53Å | 1.54Å | |
| C33 | C32 | sing | 1.53Å | 1.54Å | |
| C12 | C32 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| O31 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | |
| C21 | N22 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.51Å | 1.40Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C25 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C28 | S27 | sing | 1.81Å | 1.78Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.39Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C26 | S27 | sing | 1.81Å | 1.83Å | |
| S27 | O29 | doub | 1.42Å | 1.53Å | |
| S27 | O30 | doub | 1.42Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| N22 | H13 | sing | 1.01Å | 1.00Å | |
| N22 | H14 | sing | 1.01Å | 1.00Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C38 | H26 | sing | 1.09Å | 1.10Å | |
| C38 | H27 | sing | 1.09Å | 1.10Å | |
| C38 | H28 | sing | 1.09Å | 1.10Å | |
| C34 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| N11 | H32 | sing | 0.97Å | 1.00Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| C40 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C41 | H36 | sing | 1.09Å | 1.10Å | |
| C43 | H37 | sing | 1.09Å | 1.10Å | |
| C43 | H38 | sing | 1.09Å | 1.10Å | |
| C43 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C42 | H41 | sing | 1.09Å | 1.10Å | |
| C42 | H42 | sing | 1.09Å | 1.10Å | |
| N8 | H43 | sing | 0.97Å | 1.00Å | |
| C3 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C1 | 119.2° | 120.1° |
| N2 | C3 | C4 | 119.8° | 120.2° |
| N2 | C3 | H44 | 120.1° | 119.9° |
| N2 | C1 | C6 | 119.2° | 119.8° |
| N2 | C1 | H45 | 120.4° | 120.1° |
| C3 | C4 | N6 | 119.3° | 120.1° |
| C3 | C4 | H1 | 120.3° | 120.0° |
| C4 | C3 | H44 | 120.1° | 119.9° |
| C1 | C6 | N6 | 121.3° | 119.8° |
| C1 | C6 | C7 | 121.2° | 120.1° |
| C6 | C1 | H45 | 120.4° | 120.1° |
| C4 | N6 | C6 | 121.2° | 120.0° |
| N6 | C4 | H1 | 120.4° | 119.9° |
| N6 | C6 | C7 | 117.5° | 120.1° |
| C6 | C7 | O44 | 122.2° | 120.0° |
| C6 | C7 | N8 | 113.4° | 120.0° |
| O44 | C7 | N8 | 124.4° | 120.0° |
| C7 | N8 | C9 | 121.3° | 120.0° |
| C7 | N8 | H43 | 119.3° | 120.0° |
| C43 | C41 | C42 | 110.3° | 109.5° |
| C43 | C41 | C40 | 107.9° | 109.5° |
| C43 | C41 | H36 | 109.1° | 109.5° |
| C41 | C43 | H37 | 109.5° | 109.5° |
| C41 | C43 | H38 | 109.4° | 109.5° |
| C41 | C43 | H39 | 109.4° | 109.5° |
| N8 | C9 | C40 | 105.7° | 109.4° |
| N8 | C9 | C10 | 107.6° | 109.5° |
| N8 | C9 | H33 | 110.7° | 109.5° |
| C9 | N8 | H43 | 119.4° | 120.0° |
| C42 | C41 | C40 | 111.2° | 109.5° |
| C42 | C41 | H36 | 109.1° | 109.4° |
| C41 | C42 | H40 | 109.5° | 109.5° |
| C41 | C42 | H41 | 109.5° | 109.5° |
| C41 | C42 | H42 | 109.5° | 109.4° |
| C41 | C40 | C9 | 113.9° | 109.5° |
| C41 | C40 | H34 | 108.4° | 109.4° |
| C41 | C40 | H35 | 108.4° | 109.5° |
| C40 | C41 | H36 | 109.1° | 109.5° |
| C40 | C9 | C10 | 113.4° | 109.4° |
| C40 | C9 | H33 | 109.6° | 109.5° |
| C9 | C40 | H34 | 108.3° | 109.5° |
| C9 | C40 | H35 | 108.4° | 109.5° |
| C9 | C10 | O39 | 119.9° | 120.0° |
| C9 | C10 | N11 | 115.4° | 120.0° |
| C10 | C9 | H33 | 109.8° | 109.5° |
| O39 | C10 | N11 | 124.7° | 120.0° |
| C10 | N11 | C12 | 121.2° | 120.0° |
| C10 | N11 | H32 | 119.4° | 120.0° |
| N11 | C12 | C32 | 111.6° | 109.5° |
| N11 | C12 | C13 | 114.6° | 109.5° |
| N11 | C12 | H22 | 109.7° | 109.4° |
| C12 | N11 | H32 | 119.5° | 120.0° |
| C34 | C33 | C38 | 111.1° | 109.5° |
| C34 | C33 | C32 | 111.0° | 109.4° |
| C34 | C33 | H25 | 108.8° | 109.5° |
| C33 | C34 | H29 | 109.5° | 109.5° |
| C33 | C34 | H30 | 109.5° | 109.4° |
| C33 | C34 | H31 | 109.5° | 109.4° |
| C38 | C33 | C32 | 108.1° | 109.4° |
| C38 | C33 | H25 | 108.9° | 109.5° |
| C33 | C38 | H26 | 109.5° | 109.4° |
| C33 | C38 | H27 | 109.5° | 109.5° |
| C33 | C38 | H28 | 109.5° | 109.5° |
| C33 | C32 | C12 | 114.8° | 109.5° |
| C33 | C32 | H23 | 108.2° | 109.4° |
| C33 | C32 | H24 | 108.1° | 109.5° |
| C32 | C33 | H25 | 108.8° | 109.4° |
| C32 | C12 | C13 | 102.9° | 109.5° |
| C32 | C12 | H22 | 108.6° | 109.5° |
| C12 | C32 | H23 | 108.1° | 109.5° |
| C12 | C32 | H24 | 108.2° | 109.5° |
| C12 | C13 | O31 | 122.5° | 120.0° |
| C12 | C13 | N14 | 110.9° | 120.0° |
| C13 | C12 | H22 | 109.1° | 109.5° |
| O31 | C13 | N14 | 126.3° | 120.0° |
| C13 | N14 | C15 | 123.9° | 120.0° |
| C13 | N14 | H21 | 118.0° | 120.0° |
| N22 | C21 | C20 | 112.9° | 109.5° |
| N22 | C21 | H3 | 108.6° | 109.5° |
| N22 | C21 | H4 | 108.6° | 109.5° |
| C21 | N22 | H13 | 109.5° | 111.0° |
| C21 | N22 | H14 | 109.5° | 111.0° |
| C21 | C20 | C23 | 117.7° | 120.0° |
| C21 | C20 | C19 | 122.9° | 120.0° |
| C20 | C21 | H3 | 108.6° | 109.4° |
| C20 | C21 | H4 | 108.6° | 109.4° |
| C24 | C23 | C20 | 120.5° | 120.0° |
| C23 | C24 | C17 | 121.1° | 120.0° |
| C23 | C24 | H5 | 119.5° | 120.0° |
| C24 | C23 | H16 | 119.8° | 120.0° |
| C23 | C20 | C19 | 119.5° | 120.0° |
| C20 | C23 | H16 | 119.8° | 120.0° |
| C24 | C17 | C18 | 117.9° | 120.0° |
| C24 | C17 | C16 | 126.0° | 120.0° |
| C17 | C24 | H5 | 119.4° | 120.0° |
| N14 | C15 | C25 | 108.8° | 109.5° |
| N14 | C15 | C16 | 108.9° | 109.5° |
| N14 | C15 | H2 | 109.3° | 109.5° |
| C15 | N14 | H21 | 118.1° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | H12 | 120.0° | 120.0° |
| C25 | C15 | C16 | 113.6° | 109.4° |
| C15 | C25 | C26 | 112.2° | 109.5° |
| C25 | C15 | H2 | 108.2° | 109.5° |
| C15 | C25 | H19 | 108.8° | 109.5° |
| C15 | C25 | H20 | 108.8° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.4° |
| C16 | C15 | H2 | 108.0° | 109.5° |
| C15 | C16 | H17 | 108.6° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| C28 | S27 | C26 | 114.0° | 102.0° |
| C28 | S27 | O29 | 108.0° | 108.6° |
| C28 | S27 | O30 | 107.7° | 108.6° |
| S27 | C28 | H8 | 109.5° | 109.5° |
| S27 | C28 | H9 | 109.4° | 109.5° |
| S27 | C28 | H10 | 109.5° | 109.5° |
| C18 | C17 | C16 | 116.1° | 120.0° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C18 | H11 | 119.5° | 120.0° |
| C17 | C16 | H17 | 108.6° | 109.5° |
| C17 | C16 | H18 | 108.6° | 109.5° |
| C19 | C18 | H11 | 119.4° | 120.0° |
| C18 | C19 | H12 | 120.1° | 120.0° |
| C25 | C26 | S27 | 114.1° | 109.5° |
| C25 | C26 | H6 | 108.3° | 109.5° |
| C25 | C26 | H7 | 108.3° | 109.4° |
| C26 | C25 | H19 | 108.8° | 109.5° |
| C26 | C25 | H20 | 108.8° | 109.4° |
| C26 | S27 | O29 | 107.4° | 108.6° |
| C26 | S27 | O30 | 110.8° | 108.6° |
| S27 | C26 | H6 | 108.3° | 109.5° |
| S27 | C26 | H7 | 108.3° | 109.5° |
| O29 | S27 | O30 | 108.8° | 119.2° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H10 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.4° | 109.5° |
| H13 | N22 | H14 | 109.5° | 111.0° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H23 | C32 | H24 | 109.4° | 109.5° |
| H26 | C38 | H27 | 109.4° | 109.5° |
| H26 | C38 | H28 | 109.5° | 109.4° |
| H27 | C38 | H28 | 109.5° | 109.5° |
| H29 | C34 | H30 | 109.5° | 109.5° |
| H29 | C34 | H31 | 109.4° | 109.5° |
| H30 | C34 | H31 | 109.5° | 109.4° |
| H34 | C40 | H35 | 109.4° | 109.5° |
| H37 | C43 | H38 | 109.4° | 109.5° |
| H37 | C43 | H39 | 109.5° | 109.4° |
| H38 | C43 | H39 | 109.5° | 109.4° |
| H40 | C42 | H41 | 109.5° | 109.5° |
| H40 | C42 | H42 | 109.5° | 109.5° |
| H41 | C42 | H42 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | H44 | 180.0° | 179.9° |
| C3 | N2 | C1 | C6 | 0.5° | 0.3° |
| N2 | C3 | C4 | N6 | 0.3° | 0.0° |
| N2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C3 | N2 | C1 | H45 | 179.5° | 180.0° |
| C1 | N2 | C3 | C4 | 0.3° | 0.0° |
| N2 | C1 | C6 | H45 | 180.0° | 179.7° |
| N2 | C1 | C6 | N6 | 0.7° | 0.5° |
| N2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | N2 | C3 | H44 | 179.7° | 180.0° |
| C3 | C4 | N6 | H1 | 180.0° | 179.8° |
| C3 | C4 | N6 | C6 | 0.6° | 0.3° |
| C1 | C6 | N6 | C4 | 0.7° | 0.5° |
| C1 | C6 | N6 | C7 | 178.9° | 179.5° |
| C1 | C6 | C7 | O44 | 19.0° | 0.5° |
| C1 | C6 | C7 | N8 | 159.9° | 179.5° |
| C4 | N6 | C6 | C7 | 179.7° | 180.0° |
| N6 | C4 | C3 | H44 | 179.7° | 180.0° |
| N6 | C6 | C7 | O44 | 162.1° | 180.0° |
| N6 | C6 | C7 | N8 | 19.0° | 0.0° |
| C6 | N6 | C4 | H1 | 179.4° | 180.0° |
| N6 | C6 | C1 | H45 | 179.3° | 179.7° |
| C6 | C7 | O44 | N8 | 178.8° | 180.0° |
| C6 | C7 | N8 | C9 | 178.4° | 174.9° |
| C6 | C7 | N8 | H43 | 1.6° | 5.0° |
| C7 | C6 | C1 | H45 | 0.4° | 0.3° |
| O44 | C7 | N8 | C9 | 0.5° | 5.1° |
| O44 | C7 | N8 | H43 | 179.5° | 175.0° |
| C7 | N8 | C9 | H43 | 180.0° | 179.9° |
| C7 | N8 | C9 | C40 | 147.5° | 88.5° |
| C7 | N8 | C9 | C10 | 91.0° | 151.5° |
| C7 | N8 | C9 | H33 | 28.9° | 31.5° |
| C43 | C41 | C42 | C40 | 119.8° | 120.0° |
| C43 | C41 | C42 | H36 | 119.8° | 120.0° |
| C43 | C41 | C40 | H36 | 118.4° | 120.0° |
| C43 | C41 | C40 | C9 | 179.3° | 66.3° |
| C43 | C41 | C40 | H34 | 58.7° | 53.7° |
| C43 | C41 | C40 | H35 | 60.0° | 173.7° |
| C41 | C43 | H37 | H38 | 120.0° | 120.1° |
| C41 | C43 | H37 | H39 | 120.0° | 120.0° |
| C41 | C43 | H38 | H39 | 120.0° | 120.0° |
| C43 | C41 | C42 | H40 | 180.0° | 180.0° |
| C43 | C41 | C42 | H41 | 60.0° | 60.0° |
| C43 | C41 | C42 | H42 | 60.0° | 60.0° |
| N8 | C9 | C40 | C41 | 172.5° | 174.0° |
| N8 | C9 | C40 | C10 | 117.6° | 120.0° |
| N8 | C9 | C40 | H33 | 119.3° | 120.0° |
| N8 | C9 | C10 | H33 | 120.5° | 120.1° |
| N8 | C9 | C10 | O39 | 55.6° | 13.2° |
| N8 | C9 | C10 | N11 | 122.1° | 166.8° |
| N8 | C9 | C40 | H34 | 66.8° | 54.0° |
| N8 | C9 | C40 | H35 | 51.8° | 66.0° |
| C42 | C41 | C40 | H36 | 120.4° | 120.0° |
| C42 | C41 | C40 | C9 | 59.5° | 173.7° |
| C42 | C41 | C40 | H34 | 179.8° | 66.3° |
| C42 | C41 | C40 | H35 | 61.1° | 53.7° |
| C42 | C41 | C43 | H37 | 180.0° | 64.1° |
| C42 | C41 | C43 | H38 | 60.0° | 175.8° |
| C42 | C41 | C43 | H39 | 60.0° | 55.9° |
| C41 | C42 | H40 | H41 | 120.0° | 120.0° |
| C41 | C42 | H40 | H42 | 120.0° | 120.0° |
| C41 | C42 | H41 | H42 | 120.0° | 120.0° |
| C41 | C40 | C9 | H34 | 120.7° | 120.0° |
| C41 | C40 | C9 | H35 | 120.7° | 120.0° |
| C41 | C40 | C9 | C10 | 69.9° | 66.1° |
| C41 | C40 | C9 | H33 | 53.2° | 53.9° |
| C41 | C40 | H34 | H35 | 118.0° | 120.0° |
| C40 | C41 | C43 | H37 | 58.3° | 175.9° |
| C40 | C41 | C43 | H38 | 178.3° | 55.8° |
| C40 | C41 | C43 | H39 | 61.7° | 64.1° |
| C40 | C41 | C42 | H40 | 60.3° | 60.0° |
| C40 | C41 | C42 | H41 | 59.8° | 180.0° |
| C40 | C41 | C42 | H42 | 179.7° | 60.0° |
| C40 | C9 | C10 | H33 | 123.0° | 120.0° |
| C40 | C9 | C10 | O39 | 60.9° | 106.8° |
| C40 | C9 | C10 | N11 | 121.4° | 73.2° |
| C9 | C40 | H34 | H35 | 118.0° | 120.0° |
| C9 | C40 | C41 | H36 | 60.9° | 53.8° |
| C40 | C9 | N8 | H43 | 32.5° | 91.6° |
| C9 | C10 | O39 | N11 | 177.5° | 180.0° |
| C9 | C10 | N11 | C12 | 176.9° | 174.7° |
| C9 | C10 | N11 | H32 | 3.1° | 5.3° |
| C10 | C9 | C40 | H34 | 50.8° | 174.0° |
| C10 | C9 | C40 | H35 | 169.5° | 54.0° |
| C10 | C9 | N8 | H43 | 88.9° | 28.4° |
| O39 | C10 | N11 | C12 | 0.7° | 5.3° |
| O39 | C10 | N11 | H32 | 179.3° | 174.7° |
| O39 | C10 | C9 | H33 | 176.1° | 133.2° |
| C10 | N11 | C12 | H32 | 180.0° | 180.0° |
| C10 | N11 | C12 | C32 | 115.1° | 85.0° |
| C10 | N11 | C12 | C13 | 128.5° | 155.0° |
| C10 | N11 | C12 | H22 | 5.4° | 35.0° |
| N11 | C10 | C9 | H33 | 1.6° | 46.7° |
| N11 | C12 | C32 | C33 | 50.8° | 65.0° |
| N11 | C12 | C32 | C13 | 123.4° | 120.0° |
| N11 | C12 | C32 | H22 | 121.0° | 120.0° |
| N11 | C12 | C13 | H22 | 123.4° | 120.0° |
| N11 | C12 | C13 | O31 | 30.9° | 0.0° |
| N11 | C12 | C13 | N14 | 155.1° | 180.0° |
| N11 | C12 | C32 | H23 | 171.6° | 55.0° |
| N11 | C12 | C32 | H24 | 70.0° | 175.0° |
| C34 | C33 | C38 | C32 | 122.1° | 120.0° |
| C34 | C33 | C38 | H25 | 119.9° | 120.0° |
| C34 | C33 | C32 | H25 | 119.8° | 119.9° |
| C34 | C33 | C32 | C12 | 54.1° | 65.0° |
| C34 | C33 | C32 | H23 | 66.6° | 175.0° |
| C34 | C33 | C32 | H24 | 174.9° | 55.0° |
| C34 | C33 | C38 | H26 | 180.0° | 60.0° |
| C34 | C33 | C38 | H27 | 60.0° | 180.0° |
| C34 | C33 | C38 | H28 | 60.0° | 59.9° |
| C33 | C34 | H29 | H30 | 120.0° | 120.0° |
| C33 | C34 | H29 | H31 | 120.0° | 120.0° |
| C33 | C34 | H30 | H31 | 120.0° | 119.9° |
| C38 | C33 | C32 | H25 | 118.1° | 120.1° |
| C38 | C33 | C32 | C12 | 176.2° | 175.0° |
| C38 | C33 | C32 | H23 | 55.5° | 55.0° |
| C38 | C33 | C32 | H24 | 63.0° | 65.0° |
| C33 | C38 | H26 | H27 | 120.0° | 120.0° |
| C33 | C38 | H26 | H28 | 120.0° | 120.0° |
| C33 | C38 | H27 | H28 | 120.0° | 120.1° |
| C38 | C33 | C34 | H29 | 180.0° | 180.0° |
| C38 | C33 | C34 | H30 | 60.0° | 60.0° |
| C38 | C33 | C34 | H31 | 60.0° | 59.9° |
| C33 | C32 | C12 | H23 | 120.8° | 120.0° |
| C33 | C32 | C12 | H24 | 120.8° | 120.0° |
| C33 | C32 | C12 | C13 | 174.2° | 175.0° |
| C33 | C32 | C12 | H22 | 70.2° | 55.0° |
| C33 | C32 | H23 | H24 | 117.6° | 120.0° |
| C32 | C33 | C38 | H26 | 57.9° | 180.0° |
| C32 | C33 | C38 | H27 | 62.0° | 60.0° |
| C32 | C33 | C38 | H28 | 178.0° | 60.0° |
| C32 | C33 | C34 | H29 | 59.7° | 60.0° |
| C32 | C33 | C34 | H30 | 179.7° | 180.0° |
| C32 | C33 | C34 | H31 | 60.3° | 60.0° |
| C32 | C12 | C13 | H22 | 115.2° | 120.0° |
| C32 | C12 | C13 | O31 | 90.4° | 120.0° |
| C32 | C12 | C13 | N14 | 83.6° | 60.0° |
| C12 | C32 | H23 | H24 | 117.6° | 120.0° |
| C12 | C32 | C33 | H25 | 65.7° | 55.0° |
| C32 | C12 | N11 | H32 | 64.9° | 95.0° |
| C12 | C13 | O31 | N14 | 173.1° | 180.0° |
| C12 | C13 | N14 | C15 | 175.5° | 180.0° |
| C12 | C13 | N14 | H21 | 4.5° | 0.1° |
| C13 | C12 | C32 | H23 | 65.0° | 65.0° |
| C13 | C12 | C32 | H24 | 53.4° | 55.0° |
| C13 | C12 | N11 | H32 | 51.5° | 25.0° |
| O31 | C13 | N14 | C15 | 1.8° | 0.0° |
| O31 | C13 | N14 | H21 | 178.3° | 180.0° |
| O31 | C13 | C12 | H22 | 154.3° | 120.0° |
| C13 | N14 | C15 | H21 | 180.0° | 179.9° |
| C13 | N14 | C15 | C25 | 95.0° | 85.0° |
| C13 | N14 | C15 | C16 | 140.7° | 155.1° |
| C13 | N14 | C15 | H2 | 22.9° | 35.0° |
| N14 | C13 | C12 | H22 | 31.6° | 60.0° |
| N22 | C21 | C20 | H3 | 120.5° | 120.0° |
| N22 | C21 | C20 | H4 | 120.5° | 120.1° |
| N22 | C21 | C20 | C23 | 136.3° | 90.5° |
| N22 | C21 | C20 | C19 | 44.5° | 90.0° |
| N22 | C21 | H3 | H4 | 118.5° | 120.0° |
| C21 | N22 | H13 | H14 | 120.0° | 123.9° |
| C21 | C20 | C23 | C24 | 179.6° | 179.7° |
| C21 | C20 | C23 | C19 | 179.3° | 179.6° |
| C21 | C20 | C19 | C18 | 179.8° | 179.9° |
| C20 | C21 | H3 | H4 | 118.4° | 119.9° |
| C21 | C20 | C19 | H12 | 0.2° | 0.5° |
| C20 | C21 | N22 | H13 | 180.0° | 180.0° |
| C20 | C21 | N22 | H14 | 60.0° | 56.0° |
| C21 | C20 | C23 | H16 | 0.4° | 0.2° |
| C24 | C23 | C20 | H16 | 180.0° | 179.6° |
| C23 | C24 | C17 | H5 | 180.0° | 180.0° |
| C24 | C23 | C20 | C19 | 0.3° | 0.7° |
| C23 | C24 | C17 | C18 | 0.5° | 0.0° |
| C23 | C24 | C17 | C16 | 179.6° | 179.8° |
| C20 | C23 | C24 | C17 | 0.2° | 0.5° |
| C23 | C20 | C19 | C18 | 0.6° | 0.5° |
| C23 | C20 | C21 | H3 | 15.8° | 29.5° |
| C23 | C20 | C21 | H4 | 103.2° | 149.5° |
| C20 | C23 | C24 | H5 | 179.8° | 179.5° |
| C23 | C20 | C19 | H12 | 179.4° | 180.0° |
| C24 | C17 | C16 | C15 | 9.4° | 89.8° |
| C24 | C17 | C18 | C16 | 179.3° | 179.8° |
| C24 | C17 | C18 | C19 | 0.1° | 0.2° |
| C24 | C17 | C18 | H11 | 179.8° | 179.8° |
| C17 | C24 | C23 | H16 | 179.8° | 180.0° |
| C24 | C17 | C16 | H17 | 129.9° | 150.2° |
| C24 | C17 | C16 | H18 | 111.1° | 30.2° |
| N14 | C15 | C25 | C16 | 121.5° | 120.0° |
| N14 | C15 | C25 | H2 | 118.7° | 120.0° |
| N14 | C15 | C16 | H2 | 118.6° | 120.0° |
| N14 | C15 | C16 | C17 | 72.0° | 65.0° |
| N14 | C15 | C25 | C26 | 48.3° | 65.0° |
| N14 | C15 | C16 | H17 | 48.5° | 55.0° |
| N14 | C15 | C16 | H18 | 167.5° | 175.0° |
| N14 | C15 | C25 | H19 | 72.1° | 175.0° |
| N14 | C15 | C25 | H20 | 168.7° | 55.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.5° |
| C19 | C20 | C21 | H3 | 165.0° | 150.0° |
| C19 | C20 | C21 | H4 | 76.0° | 30.1° |
| C20 | C19 | C18 | H11 | 179.7° | 180.0° |
| C19 | C20 | C23 | H16 | 179.7° | 179.7° |
| C25 | C15 | C16 | H2 | 120.0° | 120.0° |
| C25 | C15 | C16 | C17 | 166.6° | 175.0° |
| C15 | C25 | C26 | H19 | 120.4° | 120.0° |
| C15 | C25 | C26 | H20 | 120.4° | 120.0° |
| C15 | C25 | C26 | S27 | 152.3° | 180.0° |
| C15 | C25 | C26 | H6 | 87.1° | 60.0° |
| C15 | C25 | C26 | H7 | 31.6° | 60.0° |
| C25 | C15 | C16 | H17 | 72.9° | 65.0° |
| C25 | C15 | C16 | H18 | 46.1° | 55.0° |
| C15 | C25 | H19 | H20 | 118.7° | 120.0° |
| C25 | C15 | N14 | H21 | 85.0° | 95.0° |
| C15 | C16 | C17 | C18 | 171.4° | 90.0° |
| C15 | C16 | C17 | H17 | 120.5° | 120.0° |
| C15 | C16 | C17 | H18 | 120.5° | 120.0° |
| C16 | C15 | C25 | C26 | 73.1° | 175.0° |
| C15 | C16 | H17 | H18 | 118.5° | 120.0° |
| C16 | C15 | C25 | H19 | 166.5° | 55.0° |
| C16 | C15 | C25 | H20 | 47.3° | 65.0° |
| C16 | C15 | N14 | H21 | 39.2° | 25.0° |
| C28 | S27 | C26 | C25 | 60.8° | 180.0° |
| C28 | S27 | C26 | O29 | 119.6° | 114.5° |
| C28 | S27 | C26 | O30 | 121.7° | 114.5° |
| C28 | S27 | O29 | O30 | 116.6° | 124.9° |
| C28 | S27 | C26 | H6 | 178.5° | 60.0° |
| C28 | S27 | C26 | H7 | 59.8° | 60.0° |
| S27 | C28 | H8 | H9 | 120.0° | 120.1° |
| S27 | C28 | H8 | H10 | 120.0° | 120.0° |
| S27 | C28 | H9 | H10 | 120.0° | 120.0° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | C17 | C24 | H5 | 179.5° | 180.0° |
| C17 | C18 | C19 | H12 | 179.6° | 179.5° |
| C18 | C17 | C16 | H17 | 50.9° | 29.9° |
| C18 | C17 | C16 | H18 | 68.1° | 150.0° |
| C16 | C17 | C18 | C19 | 179.4° | 180.0° |
| C17 | C16 | C15 | H2 | 46.6° | 55.0° |
| C16 | C17 | C24 | H5 | 0.4° | 0.2° |
| C16 | C17 | C18 | H11 | 0.6° | 0.0° |
| C17 | C16 | H17 | H18 | 118.4° | 120.1° |
| C25 | C26 | S27 | H6 | 120.7° | 120.0° |
| C25 | C26 | S27 | H7 | 120.7° | 119.9° |
| C25 | C26 | S27 | O29 | 179.6° | 65.5° |
| C25 | C26 | S27 | O30 | 60.8° | 65.5° |
| C26 | C25 | C15 | H2 | 167.0° | 55.0° |
| C25 | C26 | H6 | H7 | 117.9° | 120.0° |
| C26 | C25 | H19 | H20 | 118.7° | 120.0° |
| C26 | S27 | O29 | O30 | 120.0° | 125.0° |
| S27 | C26 | H6 | H7 | 117.9° | 120.0° |
| C26 | S27 | C28 | H8 | 180.0° | 60.0° |
| C26 | S27 | C28 | H9 | 60.0° | 180.0° |
| C26 | S27 | C28 | H10 | 60.0° | 60.0° |
| S27 | C26 | C25 | H19 | 31.9° | 60.0° |
| S27 | C26 | C25 | H20 | 87.3° | 60.0° |
| O29 | S27 | C26 | H6 | 58.9° | 174.5° |
| O29 | S27 | C26 | H7 | 59.8° | 54.5° |
| O29 | S27 | C28 | H8 | 60.7° | 54.6° |
| O29 | S27 | C28 | H9 | 59.3° | 65.5° |
| O29 | S27 | C28 | H10 | 179.2° | 174.5° |
| O30 | S27 | C26 | H6 | 59.8° | 54.5° |
| O30 | S27 | C26 | H7 | 178.5° | 174.5° |
| O30 | S27 | C28 | H8 | 56.6° | 174.5° |
| O30 | S27 | C28 | H9 | 176.6° | 65.5° |
| O30 | S27 | C28 | H10 | 63.4° | 54.5° |
| H1 | C4 | C3 | H44 | 0.3° | 0.2° |
| H2 | C15 | C16 | H17 | 167.1° | 175.0° |
| H2 | C15 | C16 | H18 | 73.8° | 65.0° |
| H2 | C15 | C25 | H19 | 46.6° | 65.0° |
| H2 | C15 | C25 | H20 | 72.6° | 175.0° |
| H2 | C15 | N14 | H21 | 157.1° | 145.1° |
| H3 | C21 | N22 | H13 | 59.5° | 60.1° |
| H3 | C21 | N22 | H14 | 60.5° | 176.0° |
| H4 | C21 | N22 | H13 | 59.5° | 59.9° |
| H4 | C21 | N22 | H14 | 179.5° | 64.0° |
| H5 | C24 | C23 | H16 | 0.2° | 0.0° |
| H6 | C26 | C25 | H19 | 152.5° | 180.0° |
| H6 | C26 | C25 | H20 | 33.3° | 60.0° |
| H7 | C26 | C25 | H19 | 88.8° | 60.0° |
| H7 | C26 | C25 | H20 | 152.0° | 180.0° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | C19 | H12 | 0.3° | 0.5° |
| H22 | C12 | C32 | H23 | 50.6° | 175.0° |
| H22 | C12 | C32 | H24 | 169.0° | 65.0° |
| H22 | C12 | N11 | H32 | 174.6° | 145.0° |
| H23 | C32 | C33 | H25 | 173.6° | 65.0° |
| H24 | C32 | C33 | H25 | 55.1° | 175.0° |
| H25 | C33 | C38 | H26 | 60.2° | 60.0° |
| H25 | C33 | C38 | H27 | 179.9° | 60.0° |
| H25 | C33 | C38 | H28 | 59.9° | 180.0° |
| H25 | C33 | C34 | H29 | 60.1° | 59.9° |
| H25 | C33 | C34 | H30 | 59.9° | 60.1° |
| H25 | C33 | C34 | H31 | 179.9° | 180.0° |
| H26 | C38 | H27 | H28 | 120.0° | 120.0° |
| H29 | C34 | H30 | H31 | 120.0° | 120.1° |
| H33 | C9 | C40 | H34 | 173.9° | 66.0° |
| H33 | C9 | C40 | H35 | 67.5° | 174.0° |
| H33 | C9 | N8 | H43 | 151.1° | 148.4° |
| H34 | C40 | C41 | H36 | 59.8° | 173.7° |
| H35 | C40 | C41 | H36 | 178.4° | 66.2° |
| H36 | C41 | C43 | H37 | 60.1° | 55.9° |
| H36 | C41 | C43 | H38 | 59.8° | 64.2° |
| H36 | C41 | C43 | H39 | 179.8° | 175.9° |
| H36 | C41 | C42 | H40 | 60.2° | 60.0° |
| H36 | C41 | C42 | H41 | 179.8° | 60.0° |
| H36 | C41 | C42 | H42 | 59.8° | 180.0° |
| H37 | C43 | H38 | H39 | 120.0° | 119.9° |
| H40 | C42 | H41 | H42 | 120.0° | 120.0° |
