FHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C14 | doub | 1.21Å | 1.20Å | |
| C14 | N15 | sing | 1.34Å | 1.38Å | |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C17 | sing | 1.55Å | 1.53Å | |
| O20 | C19 | sing | 1.43Å | 1.38Å | |
| C16 | C17 | sing | 1.54Å | 1.55Å | |
| C19 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N10 | C09 | sing | 1.35Å | 1.34Å | |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | N28 | sing | 1.47Å | 1.48Å | |
| C26 | C25 | sing | 1.53Å | 1.54Å | |
| O37 | C29 | doub | 1.21Å | 1.27Å | |
| C09 | C04 | sing | 1.51Å | 1.56Å | |
| C09 | O21 | doub | 1.21Å | 1.25Å | |
| C08 | C06 | sing | 1.53Å | 1.53Å | |
| C02 | O22 | sing | 1.35Å | 1.39Å | |
| C02 | N03 | sing | 1.35Å | 1.36Å | |
| C04 | N03 | sing | 1.47Å | 1.45Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| N28 | C29 | sing | 1.35Å | 1.41Å | |
| N28 | C38 | sing | 1.47Å | 1.49Å | |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C25 | C40 | sing | 1.53Å | 1.58Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C25 | C39 | sing | 1.53Å | 1.55Å | |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| O22 | C23 | sing | 1.45Å | 1.40Å | |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C40 | C23 | sing | 1.54Å | 1.58Å | |
| C24 | C23 | sing | 1.54Å | 1.54Å | |
| C36 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C31 | C30 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C38 | C39 | sing | 1.53Å | 1.55Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C08 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C24 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H35 | sing | 1.08Å | 1.08Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| N03 | H42 | sing | 0.97Å | 1.00Å | |
| N10 | H43 | sing | 0.97Å | 1.00Å | |
| O20 | H44 | sing | 0.97Å | 0.95Å | |
| C19 | S1 | sing | 1.81Å | 21.62Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O3 | sing | 1.52Å | 0.00Å | |
| O3 | H14 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C14 | N15 | 125.5° | 125.0° |
| O18 | C14 | C13 | 123.3° | 124.9° |
| N15 | C14 | C13 | 111.2° | 110.1° |
| C14 | N15 | C16 | 112.8° | 111.3° |
| C14 | N15 | H20 | 123.6° | 124.4° |
| C14 | C13 | C12 | 118.9° | 110.5° |
| C14 | C13 | C17 | 100.1° | 104.2° |
| C14 | C13 | H10 | 108.2° | 110.6° |
| N15 | C16 | C17 | 102.9° | 105.5° |
| N15 | C16 | H11 | 111.1° | 110.2° |
| N15 | C16 | H12 | 111.1° | 110.3° |
| C16 | N15 | H20 | 123.6° | 124.4° |
| C13 | C12 | C11 | 116.4° | 109.5° |
| C12 | C13 | C17 | 112.0° | 110.5° |
| C13 | C12 | H8 | 107.7° | 109.5° |
| C13 | C12 | H9 | 107.7° | 109.5° |
| C12 | C13 | H10 | 108.7° | 110.4° |
| C12 | C11 | C19 | 112.1° | 109.5° |
| C12 | C11 | N10 | 117.7° | 109.5° |
| C12 | C11 | H7 | 106.6° | 109.4° |
| C11 | C12 | H8 | 107.7° | 109.5° |
| C11 | C12 | H9 | 107.7° | 109.5° |
| C13 | C17 | C16 | 109.2° | 101.8° |
| C17 | C13 | H10 | 108.5° | 110.5° |
| C13 | C17 | H25 | 109.6° | 111.0° |
| C13 | C17 | H26 | 109.5° | 111.0° |
| O20 | C19 | C11 | 109.5° | 109.4° |
| O20 | C19 | H13 | 122.7° | 109.5° |
| C19 | O20 | H44 | 109.5° | 114.0° |
| O20 | C19 | S1 | 60.3° | 109.5° |
| C17 | C16 | H11 | 111.1° | 110.3° |
| C17 | C16 | H12 | 111.1° | 110.3° |
| C16 | C17 | H25 | 109.5° | 110.9° |
| C16 | C17 | H26 | 109.5° | 111.0° |
| C19 | C11 | N10 | 106.2° | 109.5° |
| C19 | C11 | H7 | 106.5° | 109.5° |
| C11 | C19 | H13 | 119.0° | 109.5° |
| C11 | C19 | S1 | 87.6° | 109.5° |
| C11 | N10 | C09 | 125.4° | 120.0° |
| N10 | C11 | H7 | 107.2° | 109.5° |
| C11 | N10 | H43 | 117.3° | 119.9° |
| N10 | C09 | C04 | 126.0° | 120.0° |
| N10 | C09 | O21 | 118.4° | 120.0° |
| C09 | N10 | H43 | 117.3° | 120.0° |
| O01 | C02 | O22 | 116.4° | 120.0° |
| O01 | C02 | N03 | 121.2° | 120.0° |
| C26 | C27 | N28 | 112.1° | 108.7° |
| C27 | C26 | C25 | 118.1° | 109.1° |
| C26 | C27 | H16 | 108.8° | 109.6° |
| C26 | C27 | H17 | 108.8° | 109.6° |
| C27 | C26 | H29 | 107.2° | 109.6° |
| C27 | C26 | H30 | 107.3° | 109.5° |
| C27 | N28 | C29 | 126.5° | 120.4° |
| C27 | N28 | C38 | 107.6° | 119.1° |
| N28 | C27 | H16 | 108.8° | 109.6° |
| N28 | C27 | H17 | 108.8° | 109.6° |
| C26 | C25 | C40 | 134.1° | 113.4° |
| C26 | C25 | C24 | 114.0° | 113.5° |
| C26 | C25 | C39 | 108.2° | 113.0° |
| C25 | C26 | H29 | 107.3° | 109.5° |
| C25 | C26 | H30 | 107.2° | 109.6° |
| O37 | C29 | N28 | 114.0° | 120.0° |
| O37 | C29 | C30 | 110.9° | 120.0° |
| C04 | C09 | O21 | 115.6° | 120.0° |
| C09 | C04 | N03 | 107.8° | 109.5° |
| C09 | C04 | C05 | 110.7° | 109.5° |
| C09 | C04 | H1 | 107.1° | 109.4° |
| C08 | C06 | C05 | 112.7° | 109.5° |
| C08 | C06 | C07 | 111.9° | 109.5° |
| C08 | C06 | H21 | 106.5° | 109.5° |
| C06 | C08 | H22 | 109.5° | 109.4° |
| C06 | C08 | H23 | 109.4° | 109.4° |
| C06 | C08 | H24 | 109.5° | 109.5° |
| O22 | C02 | N03 | 122.2° | 120.0° |
| C02 | O22 | C23 | 124.4° | 117.0° |
| C02 | N03 | C04 | 125.2° | 120.0° |
| C02 | N03 | H42 | 117.4° | 120.0° |
| N03 | C04 | C05 | 115.1° | 109.5° |
| N03 | C04 | H1 | 108.4° | 109.5° |
| C04 | N03 | H42 | 117.4° | 120.0° |
| C04 | C05 | C06 | 113.7° | 109.5° |
| C05 | C04 | H1 | 107.5° | 109.5° |
| C04 | C05 | H2 | 108.4° | 109.5° |
| C04 | C05 | H3 | 108.4° | 109.4° |
| C33 | C34 | C35 | 119.0° | 120.0° |
| C34 | C33 | C32 | 120.1° | 120.0° |
| C34 | C33 | H19 | 119.9° | 120.0° |
| C33 | C34 | H33 | 120.5° | 119.9° |
| C34 | C35 | C36 | 120.0° | 120.0° |
| C35 | C34 | H33 | 120.5° | 120.0° |
| C34 | C35 | H34 | 120.0° | 120.0° |
| C29 | N28 | C38 | 125.8° | 120.5° |
| N28 | C29 | C30 | 135.1° | 120.0° |
| N28 | C38 | C39 | 113.3° | 108.7° |
| N28 | C38 | H36 | 108.5° | 109.6° |
| N28 | C38 | H37 | 108.5° | 109.7° |
| C33 | C32 | C31 | 122.8° | 120.0° |
| C33 | C32 | H18 | 118.6° | 120.0° |
| C32 | C33 | H19 | 120.0° | 120.0° |
| C29 | C30 | C31 | 117.2° | 109.5° |
| C29 | C30 | H31 | 107.5° | 109.4° |
| C29 | C30 | H32 | 107.5° | 109.4° |
| C40 | C25 | C24 | 86.8° | 87.5° |
| C40 | C25 | C39 | 100.4° | 113.5° |
| C25 | C40 | C23 | 91.2° | 87.0° |
| C25 | C40 | H40 | 113.8° | 113.6° |
| C25 | C40 | H41 | 113.8° | 113.7° |
| C24 | C25 | C39 | 111.1° | 113.6° |
| C25 | C24 | C23 | 93.5° | 87.0° |
| C25 | C24 | H27 | 113.3° | 113.7° |
| C25 | C24 | H28 | 113.3° | 113.7° |
| C25 | C39 | C38 | 117.4° | 109.1° |
| C25 | C39 | H38 | 107.5° | 109.5° |
| C25 | C39 | H39 | 107.5° | 109.5° |
| C35 | C36 | C31 | 122.3° | 120.0° |
| C36 | C35 | H34 | 120.0° | 120.1° |
| C35 | C36 | H35 | 118.8° | 120.0° |
| O22 | C23 | C40 | 122.9° | 113.7° |
| O22 | C23 | C24 | 110.9° | 113.6° |
| O22 | C23 | H15 | 112.6° | 112.8° |
| C32 | C31 | C36 | 115.8° | 120.0° |
| C32 | C31 | C30 | 122.1° | 120.0° |
| C31 | C32 | H18 | 118.6° | 120.0° |
| C40 | C23 | C24 | 87.3° | 87.2° |
| C40 | C23 | H15 | 109.9° | 113.6° |
| C23 | C40 | H40 | 113.8° | 113.6° |
| C23 | C40 | H41 | 113.8° | 113.6° |
| C24 | C23 | H15 | 110.5° | 113.6° |
| C23 | C24 | H27 | 113.3° | 113.7° |
| C23 | C24 | H28 | 113.3° | 113.6° |
| C36 | C31 | C30 | 122.0° | 120.0° |
| C31 | C36 | H35 | 118.9° | 120.0° |
| C05 | C06 | C07 | 112.2° | 109.5° |
| C06 | C05 | H2 | 108.4° | 109.5° |
| C06 | C05 | H3 | 108.4° | 109.4° |
| C05 | C06 | H21 | 106.5° | 109.4° |
| C31 | C30 | H31 | 107.5° | 109.5° |
| C31 | C30 | H32 | 107.5° | 109.5° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C07 | C06 | H21 | 106.5° | 109.5° |
| C39 | C38 | H36 | 108.5° | 109.5° |
| C39 | C38 | H37 | 108.5° | 109.6° |
| C38 | C39 | H38 | 107.5° | 109.5° |
| C38 | C39 | H39 | 107.4° | 109.5° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.4° | 109.4° |
| H4 | C07 | H6 | 109.5° | 109.4° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.5° | 110.2° |
| H13 | C19 | S1 | 91.9° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.7° |
| H22 | C08 | H23 | 109.5° | 109.5° |
| H22 | C08 | H24 | 109.4° | 109.5° |
| H23 | C08 | H24 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 110.9° |
| H27 | C24 | H28 | 109.5° | 112.8° |
| H29 | C26 | H30 | 109.5° | 109.6° |
| H31 | C30 | H32 | 109.5° | 109.5° |
| H36 | C38 | H37 | 109.5° | 109.6° |
| H38 | C39 | H39 | 109.5° | 109.6° |
| H40 | C40 | H41 | 109.5° | 112.9° |
| C19 | S1 | O1 | 90.0° | 110.5° |
| C19 | S1 | O2 | 90.0° | 110.5° |
| C19 | S1 | O3 | 90.0° | 104.5° |
| O1 | S1 | O2 | 90.0° | 121.0° |
| O1 | S1 | O3 | 90.0° | 104.3° |
| O2 | S1 | O3 | 90.0° | 104.3° |
| S1 | O3 | H14 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C14 | N15 | C13 | 179.9° | 180.0° |
| O18 | C14 | N15 | C16 | 178.7° | 179.6° |
| O18 | C14 | C13 | C12 | 68.5° | 45.1° |
| O18 | C14 | C13 | C17 | 169.3° | 163.7° |
| O18 | C14 | C13 | H10 | 55.9° | 77.5° |
| O18 | C14 | N15 | H20 | 1.3° | 0.4° |
| C14 | N15 | C16 | H20 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 111.5° | 134.9° |
| N15 | C14 | C13 | C17 | 10.6° | 16.2° |
| C14 | N15 | C16 | C17 | 12.7° | 17.0° |
| N15 | C14 | C13 | H10 | 124.0° | 102.5° |
| C14 | N15 | C16 | H11 | 131.6° | 102.0° |
| C14 | N15 | C16 | H12 | 106.2° | 136.1° |
| C13 | C14 | N15 | C16 | 1.4° | 0.4° |
| C14 | C13 | C12 | C17 | 116.0° | 114.8° |
| C14 | C13 | C12 | H10 | 124.2° | 122.7° |
| C14 | C13 | C12 | C11 | 177.1° | 180.0° |
| C14 | C13 | C17 | H10 | 113.2° | 118.9° |
| C14 | C13 | C17 | C16 | 18.1° | 24.8° |
| C14 | C13 | C12 | H8 | 61.9° | 60.0° |
| C14 | C13 | C12 | H9 | 56.1° | 59.9° |
| C13 | C14 | N15 | H20 | 178.6° | 179.6° |
| C14 | C13 | C17 | H25 | 138.1° | 93.3° |
| C14 | C13 | C17 | H26 | 101.8° | 142.9° |
| N15 | C16 | C17 | C13 | 19.5° | 25.4° |
| N15 | C16 | C17 | H11 | 118.9° | 119.0° |
| N15 | C16 | C17 | H12 | 119.0° | 119.1° |
| N15 | C16 | H11 | H12 | 123.1° | 121.9° |
| N15 | C16 | C17 | H25 | 139.5° | 92.7° |
| N15 | C16 | C17 | H26 | 100.4° | 143.5° |
| C13 | C12 | C11 | H8 | 121.0° | 120.1° |
| C13 | C12 | C11 | H9 | 121.0° | 120.1° |
| C12 | C13 | C17 | H10 | 119.9° | 122.4° |
| C12 | C13 | C17 | C16 | 108.8° | 143.5° |
| C13 | C12 | C11 | C19 | 171.5° | 174.6° |
| C13 | C12 | C11 | N10 | 48.0° | 65.4° |
| C13 | C12 | C11 | H7 | 72.4° | 54.6° |
| C13 | C12 | H8 | H9 | 116.8° | 120.0° |
| C12 | C13 | C17 | H25 | 11.1° | 25.4° |
| C12 | C13 | C17 | H26 | 131.3° | 98.4° |
| C11 | C12 | C13 | C17 | 66.9° | 65.2° |
| C12 | C11 | C19 | O20 | 54.5° | 55.0° |
| C12 | C11 | C19 | N10 | 129.7° | 120.0° |
| C12 | C11 | C19 | H7 | 116.2° | 120.0° |
| C12 | C11 | N10 | H7 | 120.0° | 120.0° |
| C12 | C11 | N10 | C09 | 106.7° | 153.2° |
| C11 | C12 | H8 | H9 | 116.9° | 119.9° |
| C11 | C12 | C13 | H10 | 52.9° | 57.3° |
| C12 | C11 | C19 | H13 | 93.7° | 175.0° |
| C12 | C11 | N10 | H43 | 73.3° | 26.8° |
| C12 | C11 | C19 | S1 | 2.8° | 65.0° |
| C13 | C17 | C16 | H25 | 120.0° | 118.1° |
| C13 | C17 | C16 | H26 | 119.9° | 118.1° |
| C17 | C13 | C12 | H8 | 54.1° | 174.8° |
| C17 | C13 | C12 | H9 | 172.1° | 54.8° |
| C13 | C17 | C16 | H11 | 138.5° | 93.6° |
| C13 | C17 | C16 | H12 | 99.5° | 144.5° |
| C13 | C17 | H25 | H26 | 120.2° | 123.9° |
| O20 | C19 | C11 | H13 | 148.2° | 120.0° |
| O20 | C19 | C11 | S1 | 57.3° | 120.0° |
| O20 | C19 | C11 | N10 | 175.8° | 175.0° |
| O20 | C19 | C11 | H7 | 61.7° | 65.0° |
| O20 | C19 | H13 | S1 | 55.5° | 120.0° |
| O20 | C19 | S1 | O1 | 90.0° | 56.6° |
| O20 | C19 | S1 | O2 | 90.0° | 166.6° |
| O20 | C19 | S1 | O3 | 90.0° | 55.0° |
| C16 | C17 | C13 | H10 | 131.3° | 94.1° |
| C17 | C16 | H11 | H12 | 123.0° | 122.0° |
| C17 | C16 | N15 | H20 | 167.3° | 163.0° |
| C16 | C17 | H25 | H26 | 120.1° | 123.8° |
| C19 | C11 | N10 | H7 | 113.6° | 120.0° |
| C19 | C11 | N10 | C09 | 126.9° | 86.8° |
| C19 | C11 | C12 | H8 | 67.5° | 65.4° |
| C19 | C11 | C12 | H9 | 50.5° | 54.5° |
| C11 | C19 | H13 | S1 | 88.4° | 120.0° |
| C19 | C11 | N10 | H43 | 53.1° | 93.2° |
| C11 | C19 | O20 | H44 | 180.0° | 60.0° |
| C11 | C19 | S1 | O1 | 90.0° | 63.3° |
| C11 | C19 | S1 | O2 | 90.0° | 73.4° |
| C11 | C19 | S1 | O3 | 90.0° | 175.0° |
| C11 | N10 | C09 | H43 | 180.0° | 180.0° |
| C11 | N10 | C09 | C04 | 179.7° | 180.0° |
| C11 | N10 | C09 | O21 | 1.0° | 0.0° |
| N10 | C11 | C12 | H8 | 169.0° | 54.6° |
| N10 | C11 | C12 | H9 | 73.0° | 174.5° |
| N10 | C11 | C19 | H13 | 36.0° | 65.0° |
| N10 | C11 | C19 | S1 | 126.9° | 55.0° |
| N10 | C09 | C04 | O21 | 179.3° | 180.0° |
| N10 | C09 | C04 | N03 | 138.6° | 180.0° |
| N10 | C09 | C04 | C05 | 94.7° | 60.0° |
| N10 | C09 | C04 | H1 | 22.1° | 60.0° |
| C09 | N10 | C11 | H7 | 13.3° | 33.2° |
| O01 | C02 | O22 | N03 | 174.8° | 179.7° |
| O01 | C02 | N03 | C04 | 43.1° | 0.3° |
| O01 | C02 | O22 | C23 | 82.8° | 0.3° |
| O01 | C02 | N03 | H42 | 136.9° | 179.7° |
| C26 | C27 | N28 | H16 | 120.4° | 119.8° |
| C26 | C27 | N28 | H17 | 120.4° | 119.7° |
| C27 | C26 | C25 | H29 | 121.2° | 119.9° |
| C27 | C26 | C25 | H30 | 121.3° | 119.9° |
| C26 | C27 | N28 | C29 | 117.3° | 124.5° |
| C26 | C27 | N28 | C38 | 60.7° | 55.5° |
| C27 | C26 | C25 | C40 | 86.9° | 73.2° |
| C27 | C26 | C25 | C24 | 162.9° | 171.0° |
| C27 | C26 | C25 | C39 | 38.7° | 57.8° |
| C26 | C27 | H16 | H17 | 118.8° | 120.3° |
| C27 | C26 | H29 | H30 | 116.1° | 120.2° |
| N28 | C27 | C26 | C25 | 54.2° | 52.5° |
| C27 | N28 | C29 | O37 | 1.0° | 0.0° |
| C27 | N28 | C29 | C38 | 177.7° | 180.0° |
| C27 | N28 | C29 | C30 | 179.3° | 180.0° |
| C27 | N28 | C38 | C39 | 58.4° | 55.5° |
| N28 | C27 | H16 | H17 | 118.8° | 120.4° |
| N28 | C27 | C26 | H29 | 67.0° | 67.3° |
| N28 | C27 | C26 | H30 | 175.5° | 172.4° |
| C27 | N28 | C38 | H36 | 62.1° | 175.3° |
| C27 | N28 | C38 | H37 | 179.0° | 64.3° |
| C26 | C25 | C40 | C24 | 120.8° | 114.6° |
| C26 | C25 | C40 | C39 | 128.3° | 130.8° |
| C26 | C25 | C24 | C39 | 122.6° | 130.9° |
| C26 | C25 | C40 | C23 | 129.2° | 89.4° |
| C26 | C25 | C24 | C23 | 146.1° | 89.3° |
| C26 | C25 | C39 | C38 | 35.7° | 57.8° |
| C25 | C26 | C27 | H16 | 66.2° | 67.3° |
| C25 | C26 | C27 | H17 | 174.6° | 172.3° |
| C26 | C25 | C24 | H27 | 96.6° | 25.2° |
| C26 | C25 | C24 | H28 | 28.9° | 156.1° |
| C25 | C26 | H29 | H30 | 116.1° | 120.2° |
| C26 | C25 | C39 | H38 | 85.4° | 62.1° |
| C26 | C25 | C39 | H39 | 156.8° | 177.6° |
| C26 | C25 | C40 | H40 | 12.4° | 156.1° |
| C26 | C25 | C40 | H41 | 114.1° | 25.1° |
| O37 | C29 | N28 | C30 | 179.7° | 180.0° |
| O37 | C29 | N28 | C38 | 178.6° | 180.0° |
| O37 | C29 | C30 | C31 | 10.8° | 0.0° |
| O37 | C29 | C30 | H31 | 110.3° | 120.0° |
| O37 | C29 | C30 | H32 | 131.9° | 120.0° |
| C09 | C04 | N03 | C02 | 53.2° | 155.0° |
| C09 | C04 | N03 | C05 | 124.1° | 120.0° |
| C09 | C04 | N03 | H1 | 115.6° | 119.9° |
| C09 | C04 | C05 | H1 | 116.6° | 120.0° |
| C09 | C04 | C05 | C06 | 162.1° | 175.0° |
| C09 | C04 | C05 | H2 | 77.3° | 65.0° |
| C09 | C04 | C05 | H3 | 41.4° | 55.0° |
| C09 | C04 | N03 | H42 | 126.8° | 25.0° |
| C04 | C09 | N10 | H43 | 0.3° | 0.0° |
| O21 | C09 | C04 | N03 | 40.7° | 0.0° |
| O21 | C09 | C04 | C05 | 86.0° | 120.0° |
| O21 | C09 | C04 | H1 | 157.2° | 120.0° |
| O21 | C09 | N10 | H43 | 179.0° | 180.0° |
| C08 | C06 | C05 | C04 | 68.7° | 65.0° |
| C08 | C06 | C05 | C07 | 127.4° | 120.0° |
| C08 | C06 | C05 | H21 | 116.5° | 120.0° |
| C08 | C06 | C07 | H21 | 116.0° | 120.0° |
| C08 | C06 | C05 | H2 | 170.7° | 175.0° |
| C08 | C06 | C05 | H3 | 51.9° | 55.0° |
| C08 | C06 | C07 | H4 | 180.0° | 60.0° |
| C08 | C06 | C07 | H5 | 60.0° | 60.0° |
| C08 | C06 | C07 | H6 | 60.0° | 180.0° |
| C06 | C08 | H22 | H23 | 120.0° | 119.9° |
| C06 | C08 | H22 | H24 | 120.0° | 120.0° |
| C06 | C08 | H23 | H24 | 120.0° | 120.0° |
| O22 | C02 | N03 | C04 | 131.5° | 180.0° |
| C02 | O22 | C23 | C40 | 30.1° | 110.9° |
| C02 | O22 | C23 | C24 | 130.8° | 151.5° |
| C02 | O22 | C23 | H15 | 104.9° | 20.3° |
| O22 | C02 | N03 | H42 | 48.5° | 0.0° |
| C02 | N03 | C04 | H42 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 177.2° | 85.0° |
| N03 | C02 | O22 | C23 | 102.3° | 180.0° |
| C02 | N03 | C04 | H1 | 62.5° | 35.1° |
| N03 | C04 | C05 | H1 | 120.8° | 120.0° |
| N03 | C04 | C05 | C06 | 75.4° | 65.0° |
| N03 | C04 | C05 | H2 | 45.2° | 55.0° |
| N03 | C04 | C05 | H3 | 164.0° | 175.0° |
| C04 | C05 | C06 | H2 | 120.6° | 120.0° |
| C04 | C05 | C06 | H3 | 120.6° | 120.0° |
| C04 | C05 | C06 | C07 | 164.0° | 175.0° |
| C04 | C05 | H2 | H3 | 118.1° | 120.0° |
| C04 | C05 | C06 | H21 | 47.8° | 55.0° |
| C05 | C04 | N03 | H42 | 2.8° | 95.0° |
| C33 | C34 | C35 | H33 | 180.0° | 180.0° |
| C34 | C33 | C32 | H19 | 180.0° | 179.9° |
| C33 | C34 | C35 | C36 | 0.1° | 0.3° |
| C34 | C33 | C32 | C31 | 1.1° | 0.1° |
| C34 | C33 | C32 | H18 | 178.9° | 179.7° |
| C33 | C34 | C35 | H34 | 179.8° | 180.0° |
| C35 | C34 | C33 | C32 | 0.2° | 0.1° |
| C34 | C35 | C36 | H34 | 180.0° | 179.8° |
| C34 | C35 | C36 | C31 | 0.9° | 0.5° |
| C35 | C34 | C33 | H19 | 179.8° | 180.0° |
| C34 | C35 | C36 | H35 | 179.2° | 180.0° |
| N28 | C29 | C30 | C31 | 168.9° | 180.0° |
| C29 | N28 | C38 | C39 | 119.6° | 124.5° |
| C29 | N28 | C27 | H16 | 122.3° | 115.7° |
| C29 | N28 | C27 | H17 | 3.1° | 4.8° |
| N28 | C29 | C30 | H31 | 70.0° | 60.0° |
| N28 | C29 | C30 | H32 | 47.8° | 60.0° |
| C29 | N28 | C38 | H36 | 119.9° | 4.8° |
| C29 | N28 | C38 | H37 | 1.0° | 115.6° |
| C38 | N28 | C29 | C30 | 1.7° | 0.0° |
| N28 | C38 | C39 | C25 | 48.6° | 52.6° |
| N28 | C38 | C39 | H36 | 120.6° | 119.7° |
| N28 | C38 | C39 | H37 | 120.6° | 120.0° |
| C38 | N28 | C27 | H16 | 59.7° | 64.2° |
| C38 | N28 | C27 | H17 | 178.9° | 175.3° |
| N28 | C38 | H36 | H37 | 118.3° | 120.5° |
| N28 | C38 | C39 | H38 | 72.5° | 67.3° |
| N28 | C38 | C39 | H39 | 169.8° | 172.4° |
| C33 | C32 | C31 | H18 | 180.0° | 179.6° |
| C33 | C32 | C31 | C36 | 1.8° | 0.4° |
| C33 | C32 | C31 | C30 | 178.9° | 179.7° |
| C32 | C33 | C34 | H33 | 179.8° | 179.9° |
| C29 | C30 | C31 | C32 | 78.5° | 90.0° |
| C29 | C30 | C31 | C36 | 98.4° | 89.9° |
| C29 | C30 | C31 | H31 | 121.1° | 120.0° |
| C29 | C30 | C31 | H32 | 121.1° | 120.0° |
| C29 | C30 | H31 | H32 | 116.5° | 120.0° |
| C40 | C25 | C24 | C39 | 99.9° | 114.6° |
| C25 | C40 | C23 | O22 | 121.6° | 89.4° |
| C25 | C40 | C23 | H40 | 116.8° | 114.5° |
| C25 | C40 | C23 | H41 | 116.8° | 114.5° |
| C40 | C25 | C24 | C23 | 8.6° | 25.2° |
| C40 | C25 | C39 | C38 | 107.9° | 73.2° |
| C25 | C40 | C23 | H15 | 102.4° | 139.7° |
| C40 | C25 | C24 | H27 | 125.8° | 139.8° |
| C40 | C25 | C24 | H28 | 108.7° | 89.3° |
| C40 | C25 | C26 | H29 | 151.9° | 166.9° |
| C40 | C25 | C26 | H30 | 34.4° | 46.7° |
| C40 | C25 | C39 | H38 | 131.0° | 166.9° |
| C40 | C25 | C39 | H39 | 13.2° | 46.6° |
| C25 | C40 | H40 | H41 | 128.7° | 131.3° |
| C25 | C24 | C23 | O22 | 132.9° | 89.5° |
| C25 | C24 | C23 | H27 | 117.2° | 114.6° |
| C25 | C24 | C23 | H28 | 117.2° | 114.6° |
| C24 | C25 | C39 | C38 | 161.5° | 171.1° |
| C25 | C24 | C23 | H15 | 101.7° | 139.7° |
| C25 | C24 | H27 | H28 | 127.5° | 131.3° |
| C24 | C25 | C26 | H29 | 41.6° | 69.1° |
| C24 | C25 | C26 | H30 | 75.9° | 51.2° |
| C24 | C25 | C39 | H38 | 40.4° | 69.0° |
| C24 | C25 | C39 | H39 | 77.4° | 51.2° |
| C24 | C25 | C40 | H40 | 108.4° | 89.3° |
| C24 | C25 | C40 | H41 | 125.1° | 139.7° |
| C39 | C25 | C40 | C23 | 102.6° | 139.8° |
| C39 | C25 | C24 | C23 | 91.3° | 139.8° |
| C25 | C39 | C38 | H38 | 121.1° | 119.9° |
| C25 | C39 | C38 | H39 | 121.1° | 119.9° |
| C39 | C25 | C24 | H27 | 25.9° | 105.7° |
| C39 | C25 | C24 | H28 | 151.4° | 25.2° |
| C39 | C25 | C26 | H29 | 82.5° | 62.1° |
| C39 | C25 | C26 | H30 | 160.0° | 177.7° |
| C25 | C39 | C38 | H36 | 71.9° | 172.3° |
| C25 | C39 | C38 | H37 | 169.2° | 67.4° |
| C25 | C39 | H38 | H39 | 116.4° | 120.2° |
| C39 | C25 | C40 | H40 | 140.7° | 25.3° |
| C39 | C25 | C40 | H41 | 14.2° | 105.7° |
| C35 | C36 | C31 | C32 | 1.6° | 0.6° |
| C35 | C36 | C31 | H35 | 180.0° | 179.5° |
| C35 | C36 | C31 | C30 | 178.8° | 179.5° |
| C36 | C35 | C34 | H33 | 179.9° | 179.7° |
| O22 | C23 | C40 | C24 | 113.2° | 114.5° |
| O22 | C23 | C40 | H15 | 136.0° | 130.8° |
| O22 | C23 | C24 | H15 | 125.5° | 130.8° |
| O22 | C23 | C24 | H27 | 109.9° | 25.1° |
| O22 | C23 | C24 | H28 | 15.6° | 155.9° |
| O22 | C23 | C40 | H40 | 4.8° | 156.1° |
| O22 | C23 | C40 | H41 | 121.6° | 25.1° |
| C32 | C31 | C36 | C30 | 177.1° | 179.9° |
| C31 | C32 | C33 | H19 | 178.9° | 180.0° |
| C32 | C31 | C30 | H31 | 42.6° | 30.0° |
| C32 | C31 | C30 | H32 | 160.4° | 150.1° |
| C32 | C31 | C36 | H35 | 178.4° | 179.9° |
| C40 | C23 | C24 | H15 | 110.2° | 114.6° |
| C40 | C23 | C24 | H27 | 125.8° | 139.7° |
| C40 | C23 | C24 | H28 | 108.7° | 89.5° |
| C23 | C40 | H40 | H41 | 128.6° | 131.3° |
| C23 | C24 | H27 | H28 | 127.6° | 131.2° |
| C24 | C23 | C40 | H40 | 108.4° | 89.4° |
| C24 | C23 | C40 | H41 | 125.2° | 139.7° |
| C36 | C31 | C32 | H18 | 178.2° | 180.0° |
| C36 | C31 | C30 | H31 | 140.4° | 150.1° |
| C36 | C31 | C30 | H32 | 22.7° | 30.0° |
| C31 | C36 | C35 | H34 | 179.1° | 179.7° |
| C05 | C06 | C07 | H21 | 116.2° | 120.0° |
| C06 | C05 | C04 | H1 | 45.4° | 55.0° |
| C06 | C05 | H2 | H3 | 118.1° | 120.0° |
| C05 | C06 | C07 | H4 | 52.2° | 60.0° |
| C05 | C06 | C07 | H5 | 67.8° | 180.0° |
| C05 | C06 | C07 | H6 | 172.2° | 60.0° |
| C05 | C06 | C08 | H22 | 180.0° | 60.0° |
| C05 | C06 | C08 | H23 | 60.0° | 180.0° |
| C05 | C06 | C08 | H24 | 60.0° | 60.0° |
| C30 | C31 | C32 | H18 | 1.1° | 0.1° |
| C31 | C30 | H31 | H32 | 116.5° | 120.0° |
| C30 | C31 | C36 | H35 | 1.3° | 0.0° |
| C07 | C06 | C05 | H2 | 43.3° | 55.0° |
| C07 | C06 | C05 | H3 | 75.4° | 65.0° |
| C06 | C07 | H4 | H5 | 120.0° | 120.1° |
| C06 | C07 | H4 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H6 | 120.0° | 120.1° |
| C07 | C06 | C08 | H22 | 52.5° | 180.0° |
| C07 | C06 | C08 | H23 | 67.5° | 60.0° |
| C07 | C06 | C08 | H24 | 172.5° | 60.0° |
| C39 | C38 | H36 | H37 | 118.2° | 120.3° |
| C38 | C39 | H38 | H39 | 116.4° | 120.2° |
| H1 | C04 | C05 | H2 | 166.0° | 175.0° |
| H1 | C04 | C05 | H3 | 75.2° | 65.0° |
| H1 | C04 | N03 | H42 | 117.5° | 145.0° |
| H2 | C05 | C06 | H21 | 72.8° | 65.1° |
| H3 | C05 | C06 | H21 | 168.4° | 175.0° |
| H4 | C07 | H5 | H6 | 120.0° | 119.9° |
| H4 | C07 | C06 | H21 | 64.0° | 180.0° |
| H5 | C07 | C06 | H21 | 176.0° | 60.0° |
| H6 | C07 | C06 | H21 | 56.0° | 60.0° |
| H7 | C11 | C12 | H8 | 48.6° | 174.6° |
| H7 | C11 | C12 | H9 | 166.6° | 65.5° |
| H7 | C11 | C19 | H13 | 150.1° | 55.0° |
| H7 | C11 | N10 | H43 | 166.7° | 146.8° |
| H7 | C11 | C19 | S1 | 119.0° | 175.0° |
| H8 | C12 | C13 | H10 | 173.9° | 62.8° |
| H9 | C12 | C13 | H10 | 68.1° | 177.3° |
| H10 | C13 | C17 | H25 | 108.8° | 147.9° |
| H10 | C13 | C17 | H26 | 11.4° | 24.0° |
| H11 | C16 | N15 | H20 | 48.3° | 77.9° |
| H11 | C16 | C17 | H25 | 101.6° | 148.3° |
| H11 | C16 | C17 | H26 | 18.5° | 24.6° |
| H12 | C16 | N15 | H20 | 73.8° | 43.9° |
| H12 | C16 | C17 | H25 | 20.5° | 26.4° |
| H12 | C16 | C17 | H26 | 140.6° | 97.4° |
| H13 | C19 | O20 | H44 | 33.2° | 180.0° |
| H13 | C19 | S1 | O1 | 90.0° | 176.6° |
| H13 | C19 | S1 | O2 | 90.0° | 46.6° |
| H13 | C19 | S1 | O3 | 90.0° | 65.0° |
| H15 | C23 | C24 | H27 | 15.6° | 105.7° |
| H15 | C23 | C24 | H28 | 141.1° | 25.1° |
| H15 | C23 | C40 | H40 | 140.8° | 25.2° |
| H15 | C23 | C40 | H41 | 14.4° | 105.7° |
| H16 | C27 | C26 | H29 | 172.6° | 172.9° |
| H16 | C27 | C26 | H30 | 55.1° | 52.6° |
| H17 | C27 | C26 | H29 | 53.4° | 52.4° |
| H17 | C27 | C26 | H30 | 64.1° | 67.8° |
| H18 | C32 | C33 | H19 | 1.1° | 0.4° |
| H19 | C33 | C34 | H33 | 0.2° | 0.0° |
| H21 | C06 | C08 | H22 | 63.5° | 59.9° |
| H21 | C06 | C08 | H23 | 176.5° | 60.0° |
| H21 | C06 | C08 | H24 | 56.5° | 179.9° |
| H22 | C08 | H23 | H24 | 120.0° | 120.1° |
| H33 | C34 | C35 | H34 | 0.1° | 0.0° |
| H34 | C35 | C36 | H35 | 0.9° | 0.2° |
| H36 | C38 | C39 | H38 | 166.9° | 52.4° |
| H36 | C38 | C39 | H39 | 49.2° | 67.8° |
| H37 | C38 | C39 | H38 | 48.1° | 172.7° |
| H37 | C38 | C39 | H39 | 69.7° | 52.5° |
| H44 | O20 | C19 | S1 | 104.6° | 60.0° |
| C19 | S1 | O1 | O2 | 90.0° | 131.5° |
| C19 | S1 | O1 | O3 | 90.0° | 111.8° |
| C19 | S1 | O2 | O3 | 90.0° | 111.7° |
| C19 | S1 | O3 | H14 | 90.0° | 180.0° |
| O1 | S1 | O2 | O3 | 90.0° | 116.8° |
| O1 | S1 | O3 | H14 | 90.0° | 63.9° |
| O2 | S1 | O3 | H14 | 90.0° | 64.0° |
