GQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N53 | N52 | doub | 1.12Å | 1.12Å | |
| N52 | N51 | doub | 1.12Å | 1.08Å | |
| N51 | C6 | sing | 1.47Å | 1.47Å | |
| C57 | C56 | doub | 1.38Å | 1.40Å | Aromatic |
| C57 | C58 | sing | 1.38Å | 1.40Å | Aromatic |
| C42 | C41 | sing | 1.53Å | 1.48Å | |
| C56 | C55 | sing | 1.38Å | 1.41Å | Aromatic |
| C58 | C59 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C54 | sing | 1.53Å | 1.54Å | |
| C55 | C54 | sing | 1.51Å | 1.41Å | |
| C55 | C60 | doub | 1.38Å | 1.41Å | Aromatic |
| C59 | C60 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | O44 | doub | 1.21Å | 1.24Å | |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| C41 | C43 | sing | 1.53Å | 1.47Å | |
| C41 | C40 | sing | 1.53Å | 1.56Å | |
| N8 | C9 | sing | 1.47Å | 1.46Å | |
| 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 | 1.34Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C32 | C12 | sing | 1.53Å | 1.54Å | |
| C32 | O33 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| O31 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | |
| C21 | C20 | sing | 1.51Å | 1.39Å | |
| C21 | N22 | sing | 1.47Å | 1.34Å | |
| C23 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | S27 | sing | 1.81Å | 1.80Å | |
| C15 | C25 | sing | 1.53Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.39Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| O29 | S27 | doub | 1.42Å | 1.53Å | |
| S27 | C26 | sing | 1.81Å | 1.83Å | |
| S27 | O30 | doub | 1.42Å | 1.52Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O33 | H25 | sing | 0.97Å | 0.95Å | |
| N11 | H26 | sing | 0.97Å | 1.00Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| C40 | H28 | sing | 1.09Å | 1.10Å | |
| C40 | H29 | sing | 1.09Å | 1.10Å | |
| C41 | H30 | sing | 1.09Å | 1.10Å | |
| C42 | H31 | sing | 1.09Å | 1.10Å | |
| C42 | H32 | sing | 1.09Å | 1.10Å | |
| C42 | H33 | sing | 1.09Å | 1.10Å | |
| C43 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| C54 | H39 | sing | 1.09Å | 1.10Å | |
| C54 | H40 | sing | 1.09Å | 1.10Å | |
| C60 | H41 | sing | 1.08Å | 1.08Å | |
| C59 | H42 | sing | 1.08Å | 1.08Å | |
| C58 | H43 | sing | 1.08Å | 1.08Å | |
| C57 | H44 | sing | 1.08Å | 1.08Å | |
| C56 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N53 | N52 | N51 | 179.1° | 179.9° |
| N52 | N51 | C6 | 116.9° | 120.0° |
| N51 | C6 | C7 | 105.8° | 109.4° |
| N51 | C6 | C54 | 112.9° | 109.4° |
| N51 | C6 | H1 | 111.3° | 109.5° |
| C56 | C57 | C58 | 120.3° | 120.0° |
| C57 | C56 | C55 | 120.9° | 120.0° |
| C56 | C57 | H44 | 119.9° | 120.0° |
| C57 | C56 | H45 | 119.6° | 120.0° |
| C57 | C58 | C59 | 119.4° | 120.0° |
| C57 | C58 | H43 | 120.3° | 120.0° |
| C58 | C57 | H44 | 119.9° | 120.0° |
| C42 | C41 | C43 | 95.1° | 109.4° |
| C42 | C41 | C40 | 117.4° | 109.4° |
| C42 | C41 | H30 | 109.9° | 109.5° |
| C41 | C42 | H31 | 109.5° | 109.5° |
| C41 | C42 | H32 | 109.4° | 109.4° |
| C41 | C42 | H33 | 109.5° | 109.5° |
| C56 | C55 | C54 | 121.3° | 120.0° |
| C56 | C55 | C60 | 118.4° | 120.0° |
| C55 | C56 | H45 | 119.6° | 120.0° |
| C58 | C59 | C60 | 120.3° | 120.0° |
| C58 | C59 | H42 | 119.8° | 120.0° |
| C59 | C58 | H43 | 120.3° | 120.0° |
| C7 | C6 | C54 | 105.7° | 109.4° |
| C6 | C7 | O44 | 119.8° | 120.0° |
| C6 | C7 | N8 | 115.8° | 120.0° |
| C7 | C6 | H1 | 110.7° | 109.5° |
| C6 | C54 | C55 | 114.8° | 109.5° |
| C54 | C6 | H1 | 110.3° | 109.5° |
| C6 | C54 | H39 | 108.1° | 109.5° |
| C6 | C54 | H40 | 108.1° | 109.5° |
| C54 | C55 | C60 | 120.3° | 120.0° |
| C55 | C54 | H39 | 108.1° | 109.5° |
| C55 | C54 | H40 | 108.1° | 109.5° |
| C55 | C60 | C59 | 120.7° | 120.0° |
| C55 | C60 | H41 | 119.7° | 120.0° |
| C59 | C60 | H41 | 119.6° | 120.0° |
| C60 | C59 | H42 | 119.8° | 120.0° |
| O44 | C7 | N8 | 124.4° | 120.0° |
| C7 | N8 | C9 | 118.9° | 120.0° |
| C7 | N8 | H37 | 120.5° | 120.1° |
| C43 | C41 | C40 | 114.9° | 109.5° |
| C43 | C41 | H30 | 110.0° | 109.5° |
| C41 | C43 | H34 | 109.5° | 109.5° |
| C41 | C43 | H35 | 109.5° | 109.5° |
| C41 | C43 | H36 | 109.4° | 109.5° |
| C41 | C40 | C9 | 104.5° | 109.4° |
| C41 | C40 | H28 | 110.7° | 109.5° |
| C41 | C40 | H29 | 110.7° | 109.5° |
| C40 | C41 | H30 | 108.8° | 109.5° |
| N8 | C9 | C40 | 113.1° | 109.5° |
| N8 | C9 | C10 | 106.4° | 109.5° |
| N8 | C9 | H27 | 109.4° | 109.4° |
| C9 | N8 | H37 | 120.5° | 120.0° |
| C40 | C9 | C10 | 110.9° | 109.5° |
| C40 | C9 | H27 | 108.5° | 109.5° |
| C9 | C40 | H28 | 110.7° | 109.4° |
| C9 | C40 | H29 | 110.7° | 109.5° |
| C9 | C10 | O39 | 120.7° | 120.0° |
| C9 | C10 | N11 | 114.1° | 120.0° |
| C10 | C9 | H27 | 108.5° | 109.5° |
| O39 | C10 | N11 | 125.1° | 120.0° |
| C10 | N11 | C12 | 121.0° | 120.0° |
| C10 | N11 | H26 | 119.5° | 120.0° |
| N11 | C12 | C32 | 109.0° | 109.4° |
| N11 | C12 | C13 | 109.4° | 109.5° |
| N11 | C12 | H22 | 110.5° | 109.4° |
| C12 | N11 | H26 | 119.5° | 120.0° |
| C12 | C32 | O33 | 111.1° | 109.5° |
| C32 | C12 | C13 | 108.9° | 109.5° |
| C32 | C12 | H22 | 109.3° | 109.5° |
| C12 | C32 | H23 | 109.1° | 109.5° |
| C12 | C32 | H24 | 109.1° | 109.5° |
| O33 | C32 | H23 | 109.1° | 109.5° |
| O33 | C32 | H24 | 109.1° | 109.5° |
| C32 | O33 | H25 | 109.5° | 114.0° |
| C12 | C13 | O31 | 121.4° | 120.0° |
| C12 | C13 | N14 | 112.8° | 120.0° |
| C13 | C12 | H22 | 109.6° | 109.5° |
| O31 | C13 | N14 | 125.7° | 120.0° |
| C13 | N14 | C15 | 123.3° | 120.0° |
| C13 | N14 | H21 | 118.3° | 120.0° |
| C20 | C21 | N22 | 119.7° | 109.5° |
| C21 | C20 | C23 | 119.0° | 120.0° |
| C21 | C20 | C19 | 121.8° | 120.0° |
| C20 | C21 | H3 | 106.9° | 109.5° |
| C20 | C21 | H4 | 106.9° | 109.5° |
| N22 | C21 | H3 | 106.8° | 109.5° |
| N22 | C21 | H4 | 106.8° | 109.5° |
| C21 | N22 | H13 | 109.5° | 111.0° |
| C21 | N22 | H14 | 109.5° | 111.0° |
| C20 | C23 | C24 | 121.4° | 120.0° |
| C23 | C20 | C19 | 119.2° | 120.1° |
| C20 | C23 | H16 | 119.3° | 120.1° |
| C23 | C24 | C17 | 120.1° | 120.0° |
| C23 | C24 | H5 | 120.0° | 120.0° |
| C24 | C23 | H16 | 119.3° | 120.0° |
| N14 | C15 | C25 | 108.0° | 109.5° |
| N14 | C15 | C16 | 110.5° | 109.4° |
| N14 | C15 | H2 | 109.6° | 109.5° |
| C15 | N14 | H21 | 118.4° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | H12 | 120.1° | 120.1° |
| C24 | C17 | C18 | 118.2° | 120.0° |
| C24 | C17 | C16 | 125.7° | 120.0° |
| C17 | C24 | H5 | 119.9° | 120.0° |
| C28 | S27 | O29 | 107.9° | 108.6° |
| C28 | S27 | C26 | 114.1° | 101.9° |
| C28 | S27 | O30 | 109.5° | 108.6° |
| S27 | C28 | H8 | 109.5° | 109.4° |
| S27 | C28 | H9 | 109.5° | 109.5° |
| S27 | C28 | H10 | 109.5° | 109.5° |
| C25 | C15 | C16 | 111.5° | 109.5° |
| C15 | C25 | C26 | 109.5° | 109.5° |
| C25 | C15 | H2 | 108.6° | 109.5° |
| C15 | C25 | H19 | 109.5° | 109.5° |
| C15 | C25 | H20 | 109.5° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.5° |
| C16 | C15 | H2 | 108.6° | 109.5° |
| C15 | C16 | H17 | 108.6° | 109.5° |
| C15 | C16 | H18 | 108.6° | 109.5° |
| C19 | C18 | C17 | 121.1° | 120.0° |
| C19 | C18 | H11 | 119.4° | 120.0° |
| C18 | C19 | H12 | 120.1° | 120.0° |
| C18 | C17 | C16 | 116.1° | 120.0° |
| C17 | C18 | H11 | 119.4° | 120.0° |
| C17 | C16 | H17 | 108.7° | 109.4° |
| C17 | C16 | H18 | 108.7° | 109.5° |
| C25 | C26 | S27 | 112.3° | 109.5° |
| C25 | C26 | H6 | 108.8° | 109.4° |
| C25 | C26 | H7 | 108.7° | 109.5° |
| C26 | C25 | H19 | 109.4° | 109.5° |
| C26 | C25 | H20 | 109.4° | 109.5° |
| O29 | S27 | C26 | 107.1° | 108.6° |
| O29 | S27 | O30 | 109.1° | 119.2° |
| C26 | S27 | O30 | 109.0° | 108.6° |
| S27 | C26 | H6 | 108.7° | 109.5° |
| S27 | C26 | H7 | 108.8° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.4° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.4° |
| H8 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H13 | N22 | H14 | 109.5° | 111.0° |
| H17 | C16 | H18 | 109.4° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.4° |
| H23 | C32 | H24 | 109.5° | 109.4° |
| H28 | C40 | H29 | 109.5° | 109.5° |
| H31 | C42 | H32 | 109.5° | 109.5° |
| H31 | C42 | H33 | 109.4° | 109.5° |
| H32 | C42 | H33 | 109.5° | 109.5° |
| H34 | C43 | H35 | 109.5° | 109.4° |
| H34 | C43 | H36 | 109.5° | 109.4° |
| H35 | C43 | H36 | 109.5° | 109.5° |
| H39 | C54 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N53 | N52 | N51 | C6 | 163.9° | 125.8° |
| N52 | N51 | C6 | C7 | 119.7° | 175.0° |
| N52 | N51 | C6 | C54 | 125.2° | 65.0° |
| N52 | N51 | C6 | H1 | 0.6° | 55.0° |
| N51 | C6 | C7 | C54 | 120.0° | 119.9° |
| N51 | C6 | C7 | H1 | 120.6° | 120.1° |
| N51 | C6 | C54 | H1 | 125.2° | 120.0° |
| N51 | C6 | C54 | C55 | 64.4° | 65.1° |
| N51 | C6 | C7 | O44 | 38.3° | 19.9° |
| N51 | C6 | C7 | N8 | 143.5° | 160.0° |
| N51 | C6 | C54 | H39 | 56.4° | 55.0° |
| N51 | C6 | C54 | H40 | 174.8° | 175.0° |
| C56 | C57 | C58 | H44 | 180.0° | 179.5° |
| C57 | C56 | C55 | H45 | 180.0° | 179.4° |
| C56 | C57 | C58 | C59 | 0.1° | 0.3° |
| C57 | C56 | C55 | C54 | 179.4° | 179.7° |
| C57 | C56 | C55 | C60 | 1.3° | 0.6° |
| C56 | C57 | C58 | H43 | 179.9° | 179.7° |
| C58 | C57 | C56 | C55 | 0.8° | 0.6° |
| C57 | C58 | C59 | H43 | 180.0° | 180.0° |
| C57 | C58 | C59 | C60 | 0.1° | 0.0° |
| C57 | C58 | C59 | H42 | 179.9° | 180.0° |
| C58 | C57 | C56 | H45 | 179.2° | 180.0° |
| C42 | C41 | C43 | C40 | 123.4° | 119.9° |
| C42 | C41 | C43 | H30 | 113.4° | 120.0° |
| C42 | C41 | C40 | H30 | 125.6° | 120.0° |
| C42 | C41 | C40 | C9 | 107.8° | 175.0° |
| C42 | C41 | C40 | H28 | 133.0° | 55.1° |
| C42 | C41 | C40 | H29 | 11.4° | 65.0° |
| C41 | C42 | H31 | H32 | 120.0° | 119.9° |
| C41 | C42 | H31 | H33 | 120.0° | 120.0° |
| C41 | C42 | H32 | H33 | 120.0° | 120.0° |
| C42 | C41 | C43 | H34 | 180.0° | 180.0° |
| C42 | C41 | C43 | H35 | 60.0° | 60.1° |
| C42 | C41 | C43 | H36 | 60.0° | 60.0° |
| C56 | C55 | C54 | C6 | 63.5° | 90.3° |
| C56 | C55 | C54 | C60 | 178.1° | 179.7° |
| C56 | C55 | C60 | C59 | 1.1° | 0.3° |
| C56 | C55 | C54 | H39 | 57.3° | 149.7° |
| C56 | C55 | C54 | H40 | 175.8° | 29.7° |
| C56 | C55 | C60 | H41 | 178.9° | 179.7° |
| C55 | C56 | C57 | H44 | 179.2° | 180.0° |
| C58 | C59 | C60 | C55 | 0.4° | 0.0° |
| C58 | C59 | C60 | H42 | 180.0° | 180.0° |
| C58 | C59 | C60 | H41 | 179.6° | 180.0° |
| C59 | C58 | C57 | H44 | 179.9° | 179.7° |
| C7 | C6 | C54 | H1 | 119.6° | 120.0° |
| C7 | C6 | C54 | C55 | 179.6° | 175.0° |
| C6 | C7 | O44 | N8 | 178.0° | 179.9° |
| C6 | C7 | N8 | C9 | 176.0° | 180.0° |
| C6 | C7 | N8 | H37 | 4.0° | 0.1° |
| C7 | C6 | C54 | H39 | 58.8° | 65.0° |
| C7 | C6 | C54 | H40 | 59.6° | 55.0° |
| C6 | C54 | C55 | H39 | 120.8° | 120.0° |
| C6 | C54 | C55 | H40 | 120.8° | 120.0° |
| C6 | C54 | C55 | C60 | 118.5° | 90.0° |
| C54 | C6 | C7 | O44 | 81.7° | 100.0° |
| C54 | C6 | C7 | N8 | 96.5° | 80.1° |
| C6 | C54 | H39 | H40 | 117.5° | 120.0° |
| C54 | C55 | C60 | C59 | 179.2° | 180.0° |
| C55 | C54 | C6 | H1 | 60.8° | 55.0° |
| C55 | C54 | H39 | H40 | 117.6° | 120.0° |
| C54 | C55 | C60 | H41 | 0.8° | 0.0° |
| C54 | C55 | C56 | H45 | 0.6° | 0.3° |
| C55 | C60 | C59 | H41 | 180.0° | 180.0° |
| C60 | C55 | C54 | H39 | 120.8° | 30.0° |
| C60 | C55 | C54 | H40 | 2.3° | 150.0° |
| C55 | C60 | C59 | H42 | 179.6° | 180.0° |
| C60 | C55 | C56 | H45 | 178.7° | 180.0° |
| C60 | C59 | C58 | H43 | 179.9° | 180.0° |
| O44 | C7 | N8 | C9 | 2.1° | 0.0° |
| O44 | C7 | C6 | H1 | 158.9° | 140.0° |
| O44 | C7 | N8 | H37 | 177.9° | 180.0° |
| C7 | N8 | C9 | H37 | 180.0° | 179.9° |
| C7 | N8 | C9 | C40 | 158.7° | 85.0° |
| C7 | N8 | C9 | C10 | 79.3° | 155.0° |
| N8 | C7 | C6 | H1 | 22.9° | 39.9° |
| C7 | N8 | C9 | H27 | 37.7° | 35.0° |
| C43 | C41 | C40 | H30 | 123.8° | 120.1° |
| C43 | C41 | C40 | C9 | 141.7° | 65.1° |
| C43 | C41 | C40 | H28 | 22.5° | 175.0° |
| C43 | C41 | C40 | H29 | 99.1° | 54.9° |
| C43 | C41 | C42 | H31 | 180.0° | 60.1° |
| C43 | C41 | C42 | H32 | 60.0° | 180.0° |
| C43 | C41 | C42 | H33 | 60.0° | 60.0° |
| C41 | C43 | H34 | H35 | 120.0° | 119.9° |
| C41 | C43 | H34 | H36 | 120.0° | 120.0° |
| C41 | C43 | H35 | H36 | 120.0° | 120.1° |
| C41 | C40 | C9 | N8 | 105.5° | 65.0° |
| C41 | C40 | C9 | H28 | 119.2° | 120.0° |
| C41 | C40 | C9 | H29 | 119.2° | 120.0° |
| C41 | C40 | C9 | C10 | 135.0° | 175.0° |
| C41 | C40 | C9 | H27 | 16.0° | 55.0° |
| C41 | C40 | H28 | H29 | 122.3° | 120.1° |
| C40 | C41 | C42 | H31 | 58.5° | 180.0° |
| C40 | C41 | C42 | H32 | 61.5° | 60.0° |
| C40 | C41 | C42 | H33 | 178.5° | 59.9° |
| C40 | C41 | C43 | H34 | 56.6° | 60.1° |
| C40 | C41 | C43 | H35 | 176.6° | 180.0° |
| C40 | C41 | C43 | H36 | 63.4° | 59.9° |
| N8 | C9 | C40 | C10 | 119.5° | 120.0° |
| N8 | C9 | C40 | H27 | 121.5° | 120.0° |
| N8 | C9 | C10 | H27 | 117.6° | 120.0° |
| N8 | C9 | C10 | O39 | 32.3° | 0.0° |
| N8 | C9 | C10 | N11 | 144.4° | 180.0° |
| N8 | C9 | C40 | H28 | 135.3° | 55.0° |
| N8 | C9 | C40 | H29 | 13.7° | 175.0° |
| C40 | C9 | C10 | H27 | 119.0° | 120.0° |
| C40 | C9 | C10 | O39 | 91.1° | 120.0° |
| C40 | C9 | C10 | N11 | 92.2° | 60.0° |
| C9 | C40 | H28 | H29 | 122.3° | 120.0° |
| C9 | C40 | C41 | H30 | 17.8° | 55.0° |
| C40 | C9 | N8 | H37 | 21.3° | 95.0° |
| C9 | C10 | O39 | N11 | 176.3° | 180.0° |
| C9 | C10 | N11 | C12 | 177.6° | 180.0° |
| C9 | C10 | N11 | H26 | 2.4° | 0.0° |
| C10 | C9 | C40 | H28 | 15.8° | 65.0° |
| C10 | C9 | C40 | H29 | 105.8° | 55.0° |
| C10 | C9 | N8 | H37 | 100.7° | 25.0° |
| O39 | C10 | N11 | C12 | 1.0° | 0.0° |
| O39 | C10 | N11 | H26 | 178.9° | 180.0° |
| O39 | C10 | C9 | H27 | 149.9° | 120.0° |
| C10 | N11 | C12 | H26 | 180.0° | 180.0° |
| C10 | N11 | C12 | C32 | 108.0° | 85.0° |
| C10 | N11 | C12 | C13 | 133.0° | 155.0° |
| C10 | N11 | C12 | H22 | 12.2° | 34.9° |
| N11 | C10 | C9 | H27 | 26.8° | 60.0° |
| N11 | C12 | C32 | C13 | 119.3° | 120.0° |
| N11 | C12 | C32 | H22 | 120.9° | 119.9° |
| N11 | C12 | C32 | O33 | 107.7° | 65.0° |
| N11 | C12 | C13 | H22 | 121.3° | 120.0° |
| N11 | C12 | C13 | O31 | 40.5° | 0.0° |
| N11 | C12 | C13 | N14 | 140.8° | 180.0° |
| N11 | C12 | C32 | H23 | 12.6° | 175.0° |
| N11 | C12 | C32 | H24 | 132.1° | 55.0° |
| C12 | C32 | O33 | H23 | 120.3° | 120.0° |
| C12 | C32 | O33 | H24 | 120.2° | 120.1° |
| C32 | C12 | C13 | H22 | 119.6° | 120.0° |
| C32 | C12 | C13 | O31 | 78.6° | 120.0° |
| C32 | C12 | C13 | N14 | 100.1° | 60.0° |
| C12 | C32 | H23 | H24 | 119.3° | 120.0° |
| C12 | C32 | O33 | H25 | 180.0° | 180.0° |
| C32 | C12 | N11 | H26 | 72.0° | 95.0° |
| O33 | C32 | C12 | C13 | 133.0° | 55.0° |
| O33 | C32 | C12 | H22 | 13.2° | 175.0° |
| O33 | C32 | H23 | H24 | 119.2° | 120.0° |
| C12 | C13 | O31 | N14 | 178.5° | 180.0° |
| C12 | C13 | N14 | C15 | 175.9° | 180.0° |
| C12 | C13 | N14 | H21 | 4.1° | 0.0° |
| C13 | C12 | C32 | H23 | 106.7° | 65.0° |
| C13 | C12 | C32 | H24 | 12.8° | 175.0° |
| C13 | C12 | N11 | H26 | 47.0° | 25.0° |
| O31 | C13 | N14 | C15 | 2.7° | 0.0° |
| O31 | C13 | N14 | H21 | 177.3° | 179.9° |
| O31 | C13 | C12 | H22 | 161.8° | 120.0° |
| C13 | N14 | C15 | H21 | 180.0° | 179.9° |
| C13 | N14 | C15 | C25 | 96.2° | 85.0° |
| C13 | N14 | C15 | C16 | 141.6° | 155.0° |
| C13 | N14 | C15 | H2 | 22.0° | 35.0° |
| N14 | C13 | C12 | H22 | 19.5° | 60.0° |
| C20 | C21 | N22 | H3 | 121.4° | 120.0° |
| C20 | C21 | N22 | H4 | 121.5° | 120.0° |
| C21 | C20 | C23 | C19 | 179.7° | 179.5° |
| C21 | C20 | C23 | C24 | 179.7° | 179.7° |
| C21 | C20 | C19 | C18 | 179.6° | 180.0° |
| C20 | C21 | H3 | H4 | 115.4° | 120.0° |
| C21 | C20 | C19 | H12 | 0.4° | 0.4° |
| C20 | C21 | N22 | H13 | 180.0° | 179.9° |
| C20 | C21 | N22 | H14 | 60.0° | 56.1° |
| C21 | C20 | C23 | H16 | 0.3° | 0.5° |
| N22 | C21 | C20 | C23 | 147.6° | 90.5° |
| N22 | C21 | C20 | C19 | 32.0° | 90.0° |
| N22 | C21 | H3 | H4 | 115.3° | 120.0° |
| C21 | N22 | H13 | H14 | 120.0° | 123.9° |
| C20 | C23 | C24 | H16 | 180.0° | 179.3° |
| C20 | C23 | C24 | C17 | 0.2° | 0.5° |
| C23 | C20 | C19 | C18 | 0.0° | 0.5° |
| C23 | C20 | C21 | H3 | 26.2° | 29.5° |
| C23 | C20 | C21 | H4 | 90.9° | 149.4° |
| C20 | C23 | C24 | H5 | 179.8° | 179.5° |
| C23 | C20 | C19 | H12 | 180.0° | 180.0° |
| C24 | C23 | C20 | C19 | 0.0° | 0.7° |
| C23 | C24 | C17 | H5 | 180.0° | 180.0° |
| C23 | C24 | C17 | C18 | 0.5° | 0.0° |
| C23 | C24 | C17 | C16 | 179.4° | 179.7° |
| N14 | C15 | C25 | C16 | 121.6° | 120.0° |
| N14 | C15 | C25 | H2 | 118.8° | 120.0° |
| N14 | C15 | C16 | H2 | 120.3° | 120.0° |
| N14 | C15 | C16 | C17 | 78.3° | 65.0° |
| N14 | C15 | C25 | C26 | 54.9° | 65.0° |
| N14 | C15 | C16 | H17 | 42.2° | 55.0° |
| N14 | C15 | C16 | H18 | 161.2° | 175.0° |
| N14 | C15 | C25 | H19 | 65.1° | 175.0° |
| N14 | C15 | C25 | H20 | 174.9° | 55.0° |
| C20 | C19 | C18 | H12 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C20 | C21 | H3 | 153.5° | 150.0° |
| C19 | C20 | C21 | H4 | 89.4° | 30.1° |
| C20 | C19 | C18 | H11 | 179.7° | 179.9° |
| C19 | C20 | C23 | H16 | 180.0° | 180.0° |
| C24 | C17 | C16 | C15 | 24.5° | 89.7° |
| C24 | C17 | C18 | C19 | 0.6° | 0.2° |
| C24 | C17 | C18 | C16 | 179.0° | 179.8° |
| C24 | C17 | C18 | H11 | 179.4° | 179.7° |
| C17 | C24 | C23 | H16 | 179.8° | 179.8° |
| C24 | C17 | C16 | H17 | 145.0° | 150.2° |
| C24 | C17 | C16 | H18 | 96.0° | 30.3° |
| C28 | S27 | C26 | C25 | 33.0° | 180.0° |
| C28 | S27 | O29 | C26 | 123.2° | 110.1° |
| C28 | S27 | O29 | O30 | 118.9° | 124.9° |
| C28 | S27 | C26 | O30 | 122.8° | 114.5° |
| C28 | S27 | C26 | H6 | 153.5° | 60.0° |
| C28 | S27 | C26 | H7 | 87.4° | 60.0° |
| S27 | C28 | H8 | H9 | 120.0° | 120.0° |
| S27 | C28 | H8 | H10 | 120.0° | 120.0° |
| S27 | C28 | H9 | H10 | 120.0° | 120.1° |
| C25 | C15 | C16 | H2 | 119.6° | 120.0° |
| C25 | C15 | C16 | C17 | 161.6° | 175.0° |
| C15 | C25 | C26 | H19 | 120.0° | 120.0° |
| C15 | C25 | C26 | H20 | 120.0° | 120.1° |
| C15 | C25 | C26 | S27 | 138.9° | 180.0° |
| C15 | C25 | C26 | H6 | 100.7° | 60.1° |
| C15 | C25 | C26 | H7 | 18.4° | 59.9° |
| C25 | C15 | C16 | H17 | 77.9° | 65.0° |
| C25 | C15 | C16 | H18 | 41.1° | 55.0° |
| C15 | C25 | H19 | H20 | 120.0° | 120.0° |
| C25 | C15 | N14 | H21 | 83.8° | 94.9° |
| C15 | C16 | C17 | C18 | 156.6° | 90.1° |
| C15 | C16 | C17 | H17 | 120.5° | 120.1° |
| C15 | C16 | C17 | H18 | 120.5° | 120.0° |
| C16 | C15 | C25 | C26 | 66.7° | 175.0° |
| C15 | C16 | H17 | H18 | 118.5° | 120.0° |
| C16 | C15 | C25 | H19 | 173.3° | 55.0° |
| C16 | C15 | C25 | H20 | 53.3° | 65.0° |
| C16 | C15 | N14 | H21 | 38.4° | 25.1° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.6° | 180.0° |
| C18 | C17 | C24 | H5 | 179.5° | 180.0° |
| C17 | C18 | C19 | H12 | 179.6° | 179.6° |
| C18 | C17 | C16 | H17 | 36.1° | 30.0° |
| C18 | C17 | C16 | H18 | 82.9° | 149.9° |
| C17 | C16 | C15 | H2 | 41.9° | 55.0° |
| C16 | C17 | C24 | H5 | 0.6° | 0.3° |
| C16 | C17 | C18 | H11 | 0.4° | 0.1° |
| C17 | C16 | H17 | H18 | 118.5° | 119.9° |
| C25 | C26 | S27 | O29 | 152.3° | 65.5° |
| C25 | C26 | S27 | H6 | 120.4° | 119.9° |
| C25 | C26 | S27 | H7 | 120.4° | 120.0° |
| C25 | C26 | S27 | O30 | 89.8° | 65.5° |
| C26 | C25 | C15 | H2 | 173.7° | 54.9° |
| C25 | C26 | H6 | H7 | 118.7° | 120.0° |
| C26 | C25 | H19 | H20 | 119.9° | 120.0° |
| O29 | S27 | C26 | O30 | 117.9° | 131.0° |
| O29 | S27 | C26 | H6 | 87.3° | 174.5° |
| O29 | S27 | C26 | H7 | 31.9° | 54.5° |
| O29 | S27 | C28 | H8 | 180.0° | 54.5° |
| O29 | S27 | C28 | H9 | 60.0° | 65.5° |
| O29 | S27 | C28 | H10 | 60.0° | 174.5° |
| S27 | C26 | H6 | H7 | 118.7° | 120.0° |
| C26 | S27 | C28 | H8 | 61.1° | 60.0° |
| C26 | S27 | C28 | H9 | 178.8° | 180.0° |
| C26 | S27 | C28 | H10 | 58.9° | 60.0° |
| S27 | C26 | C25 | H19 | 18.9° | 60.0° |
| S27 | C26 | C25 | H20 | 101.1° | 60.0° |
| O30 | S27 | C26 | H6 | 30.7° | 54.5° |
| O30 | S27 | C26 | H7 | 149.8° | 174.5° |
| O30 | S27 | C28 | H8 | 61.4° | 174.5° |
| O30 | S27 | C28 | H9 | 58.6° | 65.5° |
| O30 | S27 | C28 | H10 | 178.6° | 54.5° |
| H1 | C6 | C54 | H39 | 178.4° | 175.0° |
| H1 | C6 | C54 | H40 | 60.0° | 65.0° |
| H2 | C15 | C16 | H17 | 162.5° | 175.0° |
| H2 | C15 | C16 | H18 | 78.6° | 65.0° |
| H2 | C15 | C25 | H19 | 53.7° | 65.0° |
| H2 | C15 | C25 | H20 | 66.3° | 175.0° |
| H2 | C15 | N14 | H21 | 158.0° | 145.1° |
| H3 | C21 | N22 | H13 | 58.6° | 60.0° |
| H3 | C21 | N22 | H14 | 178.6° | 176.1° |
| H4 | C21 | N22 | H13 | 58.5° | 59.9° |
| H4 | C21 | N22 | H14 | 61.5° | 64.0° |
| H5 | C24 | C23 | H16 | 0.2° | 0.2° |
| H6 | C26 | C25 | H19 | 139.3° | 180.0° |
| H6 | C26 | C25 | H20 | 19.3° | 60.0° |
| H7 | C26 | C25 | H19 | 101.6° | 60.0° |
| H7 | C26 | C25 | H20 | 138.5° | 180.0° |
| H8 | C28 | H9 | H10 | 120.0° | 120.0° |
| H11 | C18 | C19 | H12 | 0.3° | 0.5° |
| H22 | C12 | C32 | H23 | 133.5° | 55.0° |
| H22 | C12 | C32 | H24 | 107.0° | 65.0° |
| H22 | C12 | N11 | H26 | 167.8° | 145.0° |
| H23 | C32 | O33 | H25 | 59.7° | 60.0° |
| H24 | C32 | O33 | H25 | 59.8° | 59.9° |
| H27 | C9 | C40 | H28 | 103.2° | 175.0° |
| H27 | C9 | C40 | H29 | 135.2° | 65.0° |
| H27 | C9 | N8 | H37 | 142.2° | 145.0° |
| H28 | C40 | C41 | H30 | 101.4° | 64.9° |
| H29 | C40 | C41 | H30 | 137.0° | 175.0° |
| H30 | C41 | C42 | H31 | 66.6° | 60.0° |
| H30 | C41 | C42 | H32 | 173.5° | 59.9° |
| H30 | C41 | C42 | H33 | 53.4° | 179.9° |
| H30 | C41 | C43 | H34 | 66.6° | 59.9° |
| H30 | C41 | C43 | H35 | 53.4° | 60.0° |
| H30 | C41 | C43 | H36 | 173.4° | 179.9° |
| H31 | C42 | H32 | H33 | 120.0° | 120.1° |
| H34 | C43 | H35 | H36 | 120.0° | 120.0° |
| H41 | C60 | C59 | H42 | 0.4° | 0.0° |
| H42 | C59 | C58 | H43 | 0.1° | 0.0° |
| H43 | C58 | C57 | H44 | 0.1° | 0.3° |
| H44 | C57 | C56 | H45 | 0.8° | 0.6° |
