B3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C08 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| N03 | C04 | sing | 1.47Å | 1.44Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C04 | C09 | sing | 1.51Å | 1.52Å | |
| O22 | C02 | sing | 1.35Å | 1.40Å | |
| O22 | C23 | sing | 1.45Å | 23.51Å | |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| C23 | C24 | sing | 1.53Å | 23.84Å | |
| C09 | O21 | doub | 1.21Å | 1.19Å | |
| C09 | N10 | sing | 1.35Å | 1.44Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| N10 | C11 | sing | 1.46Å | 1.44Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C19 | sing | 1.81Å | 1.82Å | |
| C19 | C11 | sing | 1.53Å | 1.52Å | |
| C19 | O20 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C17 | sing | 1.55Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.48Å | |
| C17 | C16 | sing | 1.54Å | 1.55Å | |
| C14 | O18 | doub | 1.21Å | 1.18Å | |
| C14 | N15 | sing | 1.34Å | 1.50Å | |
| C16 | N15 | sing | 1.47Å | 1.44Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| N03 | H29 | sing | 0.97Å | 1.00Å | |
| N10 | H30 | sing | 0.97Å | 1.00Å | |
| N15 | H31 | sing | 0.97Å | 1.00Å | |
| O20 | H32 | sing | 0.97Å | 0.95Å | |
| S | O2 | doub | 1.42Å | 19.54Å | |
| S | O3 | sing | 1.52Å | 19.54Å | |
| S | O1 | doub | 1.42Å | 1.78Å | |
| C23 | C1 | sing | 1.53Å | 0.00Å | |
| C1 | C2 | sing | 1.53Å | 0.00Å | |
| C2 | N1 | sing | 1.47Å | 0.00Å | |
| N1 | C4 | sing | 1.47Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C5 | C23 | sing | 1.53Å | 0.00Å | |
| O3 | H33 | sing | 0.97Å | 0.00Å | |
| C1 | H34 | sing | 1.09Å | 0.00Å | |
| C1 | H35 | sing | 1.09Å | 0.00Å | |
| C2 | H36 | sing | 1.09Å | 0.00Å | |
| C2 | H37 | sing | 1.09Å | 0.00Å | |
| C4 | H40 | sing | 1.09Å | 0.00Å | |
| C4 | H41 | sing | 1.09Å | 0.00Å | |
| C5 | H42 | sing | 1.09Å | 0.00Å | |
| C5 | H43 | sing | 1.09Å | 0.00Å | |
| N1 | C3 | sing | 1.35Å | 0.00Å | |
| C3 | O5 | sing | 1.35Å | 0.00Å | |
| O5 | C8 | sing | 1.45Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C8 | C10 | sing | 1.53Å | 0.00Å | |
| C8 | C15 | sing | 1.53Å | 0.00Å | |
| C3 | O4 | doub | 1.22Å | 0.00Å | |
| C9 | H22 | sing | 1.09Å | 0.00Å | |
| C9 | H23 | sing | 1.09Å | 0.00Å | |
| C9 | H38 | sing | 1.09Å | 0.00Å | |
| C10 | H39 | sing | 1.09Å | 0.00Å | |
| C10 | H44 | sing | 1.09Å | 0.00Å | |
| C10 | H45 | sing | 1.09Å | 0.00Å | |
| C15 | H46 | sing | 1.09Å | 0.00Å | |
| C15 | H47 | sing | 1.09Å | 0.00Å | |
| C15 | H48 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C08 | 109.2° | 109.4° |
| C07 | C06 | C05 | 112.6° | 109.4° |
| C07 | C06 | H12 | 107.4° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.4° |
| C06 | C07 | H14 | 109.4° | 109.4° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C08 | C06 | C05 | 112.5° | 109.5° |
| C08 | C06 | H12 | 107.4° | 109.5° |
| C06 | C08 | H16 | 109.5° | 109.5° |
| C06 | C08 | H17 | 109.5° | 109.4° |
| C06 | C08 | H18 | 109.4° | 109.4° |
| C06 | C05 | C04 | 111.5° | 109.4° |
| C06 | C05 | H10 | 109.0° | 109.5° |
| C06 | C05 | H11 | 108.9° | 109.5° |
| C05 | C06 | H12 | 107.4° | 109.5° |
| C05 | C04 | N03 | 109.3° | 109.5° |
| C05 | C04 | C09 | 110.1° | 109.5° |
| C05 | C04 | H9 | 109.1° | 109.5° |
| C04 | C05 | H10 | 108.9° | 109.5° |
| C04 | C05 | H11 | 108.9° | 109.5° |
| C04 | N03 | C02 | 120.6° | 120.0° |
| N03 | C04 | C09 | 109.0° | 109.5° |
| N03 | C04 | H9 | 110.2° | 109.4° |
| C04 | N03 | H29 | 119.7° | 120.0° |
| N03 | C02 | O22 | 114.2° | 120.0° |
| N03 | C02 | O01 | 121.6° | 120.0° |
| C02 | N03 | H29 | 119.7° | 120.0° |
| C04 | C09 | O21 | 123.0° | 120.0° |
| C04 | C09 | N10 | 116.0° | 120.0° |
| C09 | C04 | H9 | 109.1° | 109.5° |
| C02 | O22 | C23 | 31.0° | 117.0° |
| O22 | C02 | O01 | 124.1° | 120.0° |
| O22 | C23 | C24 | 5.9° | 109.5° |
| O22 | C23 | C1 | 90.0° | 109.5° |
| O22 | C23 | C5 | 90.0° | 109.4° |
| C23 | C24 | C25 | 132.9° | 109.5° |
| C23 | C24 | H5 | 103.3° | 109.5° |
| C23 | C24 | H6 | 103.3° | 109.5° |
| C24 | C23 | C1 | 90.0° | 109.5° |
| C24 | C23 | C5 | 90.0° | 109.4° |
| O21 | C09 | N10 | 120.9° | 120.0° |
| C09 | N10 | C11 | 120.0° | 120.0° |
| C09 | N10 | H30 | 120.0° | 120.0° |
| C24 | C25 | C26 | 122.5° | 120.1° |
| C24 | C25 | C30 | 117.8° | 120.0° |
| C25 | C24 | H5 | 103.3° | 109.4° |
| C25 | C24 | H6 | 103.3° | 109.5° |
| N10 | C11 | C19 | 105.5° | 109.5° |
| N10 | C11 | C12 | 107.2° | 109.5° |
| N10 | C11 | H1 | 110.5° | 109.5° |
| C11 | N10 | H30 | 120.0° | 119.9° |
| C25 | C26 | C27 | 120.2° | 120.1° |
| C26 | C25 | C30 | 119.6° | 119.9° |
| C25 | C26 | H24 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C27 | C26 | H24 | 119.9° | 120.0° |
| C26 | C27 | H25 | 120.0° | 120.0° |
| C25 | C30 | C29 | 120.1° | 120.0° |
| C25 | C30 | H28 | 120.0° | 120.0° |
| S | C19 | C11 | 109.8° | 109.5° |
| S | C19 | O20 | 113.0° | 109.5° |
| S | C19 | H21 | 105.9° | 109.5° |
| C19 | S | O2 | 168.8° | 110.5° |
| C19 | S | O3 | 168.8° | 104.4° |
| C19 | S | O1 | 100.1° | 110.5° |
| C11 | C19 | O20 | 108.2° | 109.4° |
| C19 | C11 | C12 | 114.9° | 109.5° |
| C19 | C11 | H1 | 109.3° | 109.4° |
| C11 | C19 | H21 | 109.1° | 109.4° |
| O20 | C19 | H21 | 110.7° | 109.5° |
| C19 | O20 | H32 | 109.5° | 114.0° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C12 | C11 | H1 | 109.2° | 109.4° |
| C11 | C12 | H2 | 108.7° | 109.4° |
| C11 | C12 | H3 | 108.7° | 109.5° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C28 | C27 | H25 | 120.1° | 120.0° |
| C27 | C28 | H26 | 120.0° | 120.0° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H27 | 119.9° | 120.0° |
| C29 | C30 | H28 | 120.0° | 120.0° |
| C29 | C28 | H26 | 120.1° | 119.9° |
| C28 | C29 | H27 | 119.8° | 120.0° |
| C12 | C13 | C17 | 109.6° | 110.5° |
| C12 | C13 | C14 | 111.7° | 110.5° |
| C13 | C12 | H2 | 108.7° | 109.4° |
| C13 | C12 | H3 | 108.7° | 109.5° |
| C12 | C13 | H4 | 109.6° | 110.4° |
| C17 | C13 | C14 | 105.7° | 104.2° |
| C13 | C17 | C16 | 106.2° | 101.7° |
| C17 | C13 | H4 | 109.8° | 110.5° |
| C13 | C17 | H19 | 110.3° | 110.9° |
| C13 | C17 | H20 | 110.3° | 111.0° |
| C13 | C14 | O18 | 127.6° | 124.9° |
| C13 | C14 | N15 | 109.2° | 110.1° |
| C14 | C13 | H4 | 110.4° | 110.6° |
| C17 | C16 | N15 | 106.6° | 105.5° |
| C17 | C16 | H7 | 110.2° | 110.3° |
| C17 | C16 | H8 | 110.2° | 110.3° |
| C16 | C17 | H19 | 110.3° | 111.0° |
| C16 | C17 | H20 | 110.3° | 111.0° |
| O18 | C14 | N15 | 123.2° | 125.0° |
| C14 | N15 | C16 | 109.2° | 111.3° |
| C14 | N15 | H31 | 125.4° | 124.3° |
| N15 | C16 | H7 | 110.2° | 110.3° |
| N15 | C16 | H8 | 110.2° | 110.3° |
| C16 | N15 | H31 | 125.4° | 124.3° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 110.2° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.4° |
| H13 | C07 | H15 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.5° |
| H16 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.4° | 109.5° |
| H19 | C17 | H20 | 109.4° | 110.9° |
| O2 | S | O3 | NaN° | 104.3° |
| O2 | S | O1 | 88.8° | 121.1° |
| O3 | S | O1 | 88.8° | 104.3° |
| S | O3 | H33 | 90.0° | 114.0° |
| C23 | C1 | C2 | 90.0° | 109.3° |
| C1 | C23 | C5 | 90.0° | 109.5° |
| C23 | C1 | H34 | 90.0° | 109.5° |
| C23 | C1 | H35 | 90.0° | 109.5° |
| C1 | C2 | N1 | 90.0° | 108.8° |
| C2 | C1 | H34 | 90.0° | 109.5° |
| C2 | C1 | H35 | 90.0° | 109.4° |
| C1 | C2 | H36 | 90.0° | 109.6° |
| C1 | C2 | H37 | 90.0° | 109.6° |
| C2 | N1 | C4 | 90.0° | 118.8° |
| N1 | C2 | H36 | 90.0° | 109.6° |
| N1 | C2 | H37 | 90.0° | 109.6° |
| C2 | N1 | C3 | 90.0° | 120.6° |
| N1 | C4 | C5 | 90.0° | 108.7° |
| N1 | C4 | H40 | 90.0° | 109.6° |
| N1 | C4 | H41 | 90.0° | 109.6° |
| C4 | N1 | C3 | 90.0° | 120.6° |
| C4 | C5 | C23 | 90.0° | 109.3° |
| C5 | C4 | H40 | 90.0° | 109.6° |
| C5 | C4 | H41 | 90.0° | 109.6° |
| C4 | C5 | H42 | 90.0° | 109.5° |
| C4 | C5 | H43 | 90.0° | 109.5° |
| C23 | C5 | H42 | 90.0° | 109.5° |
| C23 | C5 | H43 | 90.0° | 109.5° |
| H34 | C1 | H35 | 90.0° | 109.5° |
| H36 | C2 | H37 | 90.0° | 109.7° |
| H40 | C4 | H41 | 90.0° | 109.7° |
| H42 | C5 | H43 | 90.0° | 109.5° |
| N1 | C3 | O5 | 90.0° | 120.0° |
| N1 | C3 | O4 | 90.0° | 120.0° |
| C3 | O5 | C8 | 90.0° | 117.0° |
| O5 | C3 | O4 | 90.0° | 120.0° |
| O5 | C8 | C9 | 90.0° | 109.5° |
| O5 | C8 | C10 | 90.0° | 109.5° |
| O5 | C8 | C15 | 90.0° | 109.5° |
| C9 | C8 | C10 | 90.0° | 109.5° |
| C9 | C8 | C15 | 90.0° | 109.5° |
| C8 | C9 | H22 | 90.0° | 109.5° |
| C8 | C9 | H23 | 90.0° | 109.5° |
| C8 | C9 | H38 | 90.0° | 109.5° |
| C10 | C8 | C15 | 90.0° | 109.5° |
| C8 | C10 | H39 | 90.0° | 109.5° |
| C8 | C10 | H44 | 90.0° | 109.4° |
| C8 | C10 | H45 | 90.0° | 109.5° |
| C8 | C15 | H46 | 90.0° | 109.5° |
| C8 | C15 | H47 | 90.0° | 109.5° |
| C8 | C15 | H48 | 90.0° | 109.5° |
| H22 | C9 | H23 | 90.0° | 109.4° |
| H22 | C9 | H38 | 90.0° | 109.5° |
| H23 | C9 | H38 | 90.0° | 109.5° |
| H39 | C10 | H44 | 90.0° | 109.4° |
| H39 | C10 | H45 | 90.0° | 109.5° |
| H44 | C10 | H45 | 90.0° | 109.5° |
| H46 | C15 | H47 | 90.0° | 109.4° |
| H46 | C15 | H48 | 90.0° | 109.5° |
| H47 | C15 | H48 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C08 | C05 | 125.8° | 119.9° |
| C07 | C06 | C08 | H12 | 116.2° | 120.0° |
| C07 | C06 | C05 | H12 | 118.1° | 120.0° |
| C07 | C06 | C05 | C04 | 173.4° | 173.9° |
| C07 | C06 | C05 | H10 | 66.3° | 53.9° |
| C07 | C06 | C05 | H11 | 53.1° | 66.1° |
| C06 | C07 | H13 | H14 | 120.0° | 119.9° |
| C06 | C07 | H13 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C07 | C06 | C08 | H16 | 180.0° | 54.9° |
| C07 | C06 | C08 | H17 | 60.0° | 174.9° |
| C07 | C06 | C08 | H18 | 60.0° | 65.2° |
| C08 | C06 | C05 | H12 | 118.0° | 120.1° |
| C08 | C06 | C05 | C04 | 62.7° | 66.1° |
| C08 | C06 | C05 | H10 | 57.6° | 173.8° |
| C08 | C06 | C05 | H11 | 177.0° | 53.8° |
| C08 | C06 | C07 | H13 | 180.0° | 60.1° |
| C08 | C06 | C07 | H14 | 60.0° | 180.0° |
| C08 | C06 | C07 | H15 | 60.0° | 60.0° |
| C06 | C08 | H16 | H17 | 120.0° | 120.0° |
| C06 | C08 | H16 | H18 | 120.0° | 120.0° |
| C06 | C08 | H17 | H18 | 120.0° | 119.9° |
| C06 | C05 | C04 | H10 | 120.3° | 120.0° |
| C06 | C05 | C04 | H11 | 120.3° | 120.0° |
| C06 | C05 | C04 | N03 | 64.0° | 66.0° |
| C06 | C05 | C04 | C09 | 176.3° | 174.0° |
| C06 | C05 | C04 | H9 | 56.6° | 54.0° |
| C06 | C05 | H10 | H11 | 119.1° | 120.0° |
| C05 | C06 | C07 | H13 | 54.3° | 180.0° |
| C05 | C06 | C07 | H14 | 65.8° | 60.1° |
| C05 | C06 | C07 | H15 | 174.2° | 60.0° |
| C05 | C06 | C08 | H16 | 54.2° | 65.0° |
| C05 | C06 | C08 | H17 | 174.2° | 55.0° |
| C05 | C06 | C08 | H18 | 65.9° | 174.9° |
| C05 | C04 | N03 | C09 | 120.3° | 120.0° |
| C05 | C04 | N03 | H9 | 119.9° | 120.0° |
| C05 | C04 | N03 | C02 | 178.4° | 96.9° |
| C05 | C04 | C09 | H9 | 119.7° | 120.1° |
| C05 | C04 | C09 | O21 | 75.8° | 120.0° |
| C05 | C04 | C09 | N10 | 104.6° | 60.0° |
| C04 | C05 | H10 | H11 | 119.1° | 120.0° |
| C04 | C05 | C06 | H12 | 55.3° | 53.9° |
| C05 | C04 | N03 | H29 | 1.6° | 83.1° |
| C04 | N03 | C02 | H29 | 180.0° | 179.9° |
| N03 | C04 | C09 | H9 | 120.4° | 120.0° |
| C04 | N03 | C02 | O22 | 160.7° | 176.2° |
| C04 | N03 | C02 | O01 | 16.5° | 3.7° |
| N03 | C04 | C09 | O21 | 44.1° | 0.0° |
| N03 | C04 | C09 | N10 | 135.5° | 180.0° |
| N03 | C04 | C05 | H10 | 175.7° | 54.0° |
| N03 | C04 | C05 | H11 | 56.3° | 174.0° |
| C02 | N03 | C04 | C09 | 61.3° | 143.1° |
| N03 | C02 | O22 | O01 | 177.1° | 179.9° |
| N03 | C02 | O22 | C23 | 105.7° | 176.4° |
| C02 | N03 | C04 | H9 | 58.5° | 23.1° |
| C04 | C09 | O21 | N10 | 179.5° | 180.0° |
| C04 | C09 | N10 | C11 | 179.9° | 180.0° |
| C09 | C04 | C05 | H10 | 56.0° | 66.0° |
| C09 | C04 | C05 | H11 | 63.4° | 54.0° |
| C09 | C04 | N03 | H29 | 118.7° | 36.9° |
| C04 | C09 | N10 | H30 | 0.1° | 0.0° |
| C02 | O22 | C23 | C24 | 106.4° | 64.9° |
| O22 | C02 | N03 | H29 | 19.3° | 3.8° |
| C02 | O22 | C23 | C1 | 90.0° | 175.1° |
| C02 | O22 | C23 | C5 | 90.0° | 55.1° |
| C23 | O22 | C02 | O01 | 77.2° | 3.7° |
| O22 | C23 | C24 | C1 | 90.0° | 120.0° |
| O22 | C23 | C24 | C5 | 90.0° | 119.9° |
| O22 | C23 | C24 | C25 | 81.3° | 66.1° |
| O22 | C23 | C24 | H5 | 41.6° | 174.0° |
| O22 | C23 | C24 | H6 | 155.7° | 54.0° |
| O22 | C23 | C1 | C5 | 90.0° | 120.0° |
| O22 | C23 | C1 | C2 | 90.0° | 58.6° |
| O22 | C23 | C5 | C4 | 90.0° | 58.6° |
| O22 | C23 | C1 | H34 | 90.0° | 178.6° |
| O22 | C23 | C1 | H35 | 90.0° | 61.3° |
| O22 | C23 | C5 | H42 | 90.0° | 61.3° |
| O22 | C23 | C5 | H43 | 90.0° | 178.6° |
| O01 | C02 | N03 | H29 | 163.5° | 176.2° |
| C23 | C24 | C25 | H5 | 122.9° | 120.0° |
| C23 | C24 | C25 | H6 | 122.9° | 120.0° |
| C23 | C24 | C25 | C26 | 53.5° | 91.3° |
| C23 | C24 | C25 | C30 | 124.7° | 88.4° |
| C23 | C24 | H5 | H6 | 109.6° | 120.0° |
| C24 | C23 | C1 | C5 | 90.0° | 120.0° |
| C24 | C23 | C1 | C2 | 90.0° | 178.6° |
| C24 | C23 | C5 | C4 | 90.0° | 178.6° |
| C24 | C23 | C1 | H34 | 90.0° | 61.4° |
| C24 | C23 | C1 | H35 | 90.0° | 58.7° |
| C24 | C23 | C5 | H42 | 90.0° | 58.7° |
| C24 | C23 | C5 | H43 | 90.0° | 61.4° |
| O21 | C09 | N10 | C11 | 0.5° | 0.0° |
| O21 | C09 | C04 | H9 | 164.5° | 119.9° |
| O21 | C09 | N10 | H30 | 179.5° | 180.0° |
| C09 | N10 | C11 | H30 | 180.0° | 180.0° |
| C09 | N10 | C11 | C19 | 112.8° | 91.0° |
| C09 | N10 | C11 | C12 | 124.2° | 148.9° |
| C09 | N10 | C11 | H1 | 5.3° | 29.0° |
| N10 | C09 | C04 | H9 | 15.0° | 60.1° |
| C24 | C25 | C26 | C30 | 178.2° | 179.7° |
| C24 | C25 | C26 | C27 | 178.9° | 180.0° |
| C24 | C25 | C30 | C29 | 179.5° | 179.8° |
| C25 | C24 | H5 | H6 | 109.6° | 120.0° |
| C24 | C25 | C26 | H24 | 1.1° | 0.1° |
| C24 | C25 | C30 | H28 | 0.5° | 0.0° |
| C25 | C24 | C23 | C1 | 90.0° | 53.9° |
| C25 | C24 | C23 | C5 | 90.0° | 174.0° |
| N10 | C11 | C19 | S | 59.5° | 173.9° |
| N10 | C11 | C19 | C12 | 117.9° | 120.1° |
| N10 | C11 | C19 | H1 | 118.9° | 120.0° |
| N10 | C11 | C19 | O20 | 176.7° | 54.0° |
| N10 | C11 | C12 | H1 | 119.8° | 120.0° |
| N10 | C11 | C12 | C13 | 67.6° | 61.1° |
| N10 | C11 | C12 | H2 | 52.9° | 58.9° |
| N10 | C11 | C12 | H3 | 171.9° | 178.8° |
| N10 | C11 | C19 | H21 | 56.1° | 66.0° |
| C25 | C26 | C27 | H24 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C26 | C25 | C30 | C29 | 1.3° | 0.5° |
| C26 | C25 | C24 | H5 | 69.4° | 28.7° |
| C26 | C25 | C24 | H6 | 176.4° | 148.7° |
| C25 | C26 | C27 | H25 | 180.0° | 179.9° |
| C26 | C25 | C30 | H28 | 178.8° | 179.7° |
| C27 | C26 | C25 | C30 | 0.8° | 0.3° |
| C26 | C27 | C28 | H25 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C26 | C27 | C28 | H26 | 179.8° | 180.0° |
| C25 | C30 | C29 | H28 | 180.0° | 179.8° |
| C25 | C30 | C29 | C28 | 1.0° | 0.4° |
| C30 | C25 | C24 | H5 | 112.4° | 151.6° |
| C30 | C25 | C24 | H6 | 1.8° | 31.6° |
| C30 | C25 | C26 | H24 | 179.2° | 179.8° |
| C25 | C30 | C29 | H27 | 179.0° | 179.7° |
| S | C19 | C11 | O20 | 123.8° | 120.0° |
| S | C19 | C11 | H21 | 115.7° | 120.0° |
| S | C19 | O20 | H21 | 118.6° | 120.0° |
| S | C19 | C11 | C12 | 58.4° | 66.0° |
| S | C19 | C11 | H1 | 178.4° | 53.9° |
| S | C19 | O20 | H32 | 28.2° | 180.0° |
| C19 | S | O2 | O3 | 90.0° | 111.7° |
| C19 | S | O2 | O1 | 142.6° | 131.5° |
| C19 | S | O3 | O1 | 142.6° | 116.1° |
| C19 | S | O3 | H33 | 90.0° | 179.9° |
| C11 | C19 | O20 | H21 | 119.6° | 119.9° |
| C19 | C11 | C12 | H1 | 123.3° | 119.9° |
| C19 | C11 | C12 | C13 | 175.5° | 178.8° |
| C19 | C11 | C12 | H2 | 64.1° | 61.2° |
| C19 | C11 | C12 | H3 | 55.0° | 58.8° |
| C19 | C11 | N10 | H30 | 67.2° | 89.0° |
| C11 | C19 | O20 | H32 | 150.0° | 60.0° |
| C11 | C19 | S | O2 | 49.2° | 44.9° |
| C11 | C19 | S | O3 | 49.2° | 66.7° |
| C11 | C19 | S | O1 | 168.9° | 178.4° |
| O20 | C19 | C11 | C12 | 65.4° | 174.0° |
| O20 | C19 | C11 | H1 | 57.8° | 66.1° |
| O20 | C19 | S | O2 | 170.1° | 75.1° |
| O20 | C19 | S | O3 | 170.1° | 173.3° |
| O20 | C19 | S | O1 | 48.0° | 61.7° |
| C11 | C12 | C13 | H2 | 120.4° | 120.0° |
| C11 | C12 | C13 | H3 | 120.5° | 120.0° |
| C11 | C12 | C13 | C17 | 59.2° | 65.4° |
| C11 | C12 | C13 | C14 | 176.0° | 179.8° |
| C11 | C12 | H2 | H3 | 118.6° | 120.0° |
| C11 | C12 | C13 | H4 | 61.4° | 57.0° |
| C12 | C11 | C19 | H21 | 174.0° | 54.0° |
| C12 | C11 | N10 | H30 | 55.8° | 31.1° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C27 | C28 | C29 | H26 | 180.0° | 180.0° |
| C28 | C27 | C26 | H24 | 180.0° | 180.0° |
| C27 | C28 | C29 | H27 | 179.8° | 180.0° |
| C30 | C29 | C28 | H27 | 180.0° | 179.9° |
| C30 | C29 | C28 | H26 | 179.8° | 179.8° |
| C29 | C28 | C27 | H25 | 179.7° | 180.0° |
| C28 | C29 | C30 | H28 | 179.0° | 179.8° |
| C12 | C13 | C17 | C14 | 120.5° | 118.7° |
| C12 | C13 | C17 | H4 | 120.4° | 122.4° |
| C12 | C13 | C14 | H4 | 122.2° | 122.6° |
| C12 | C13 | C17 | C16 | 137.4° | 143.5° |
| C12 | C13 | C14 | O18 | 51.6° | 45.1° |
| C12 | C13 | C14 | N15 | 130.1° | 134.9° |
| C13 | C12 | C11 | H1 | 52.2° | 58.9° |
| C13 | C12 | H2 | H3 | 118.6° | 120.0° |
| C12 | C13 | C17 | H19 | 17.9° | 25.4° |
| C12 | C13 | C17 | H20 | 103.1° | 98.4° |
| C17 | C13 | C14 | H4 | 118.7° | 118.7° |
| C13 | C17 | C16 | H19 | 119.5° | 118.1° |
| C13 | C17 | C16 | H20 | 119.5° | 118.1° |
| C17 | C13 | C14 | O18 | 170.7° | 163.8° |
| C17 | C13 | C14 | N15 | 11.0° | 16.2° |
| C13 | C17 | C16 | N15 | 17.0° | 25.4° |
| C17 | C13 | C12 | H2 | 179.6° | 174.6° |
| C17 | C13 | C12 | H3 | 61.3° | 54.6° |
| C13 | C17 | C16 | H7 | 136.6° | 144.4° |
| C13 | C17 | C16 | H8 | 102.5° | 93.7° |
| C13 | C17 | H19 | H20 | 121.5° | 123.8° |
| C14 | C13 | C17 | C16 | 16.9° | 24.8° |
| C13 | C14 | O18 | N15 | 178.1° | 180.0° |
| C13 | C14 | N15 | C16 | 0.3° | 0.4° |
| C14 | C13 | C12 | H2 | 63.6° | 59.8° |
| C14 | C13 | C12 | H3 | 55.5° | 60.2° |
| C14 | C13 | C17 | H19 | 102.6° | 93.3° |
| C14 | C13 | C17 | H20 | 136.4° | 142.9° |
| C13 | C14 | N15 | H31 | 179.7° | 179.6° |
| C17 | C16 | N15 | C14 | 10.3° | 17.0° |
| C17 | C16 | N15 | H7 | 119.5° | 119.0° |
| C17 | C16 | N15 | H8 | 119.5° | 119.1° |
| C16 | C17 | C13 | H4 | 102.2° | 94.1° |
| C17 | C16 | H7 | H8 | 121.3° | 122.0° |
| C16 | C17 | H19 | H20 | 121.5° | 123.9° |
| C17 | C16 | N15 | H31 | 169.7° | 163.0° |
| O18 | C14 | N15 | C16 | 178.7° | 179.5° |
| O18 | C14 | C13 | H4 | 70.6° | 77.5° |
| O18 | C14 | N15 | H31 | 1.3° | 0.5° |
| C14 | N15 | C16 | H31 | 180.0° | 180.0° |
| N15 | C14 | C13 | H4 | 107.7° | 102.5° |
| C14 | N15 | C16 | H7 | 129.9° | 136.1° |
| C14 | N15 | C16 | H8 | 109.2° | 102.1° |
| N15 | C16 | H7 | H8 | 121.3° | 121.9° |
| N15 | C16 | C17 | H19 | 102.5° | 92.7° |
| N15 | C16 | C17 | H20 | 136.5° | 143.5° |
| H1 | C11 | C12 | H2 | 172.7° | 178.9° |
| H1 | C11 | C12 | H3 | 68.3° | 61.2° |
| H1 | C11 | C19 | H21 | 62.8° | 174.0° |
| H1 | C11 | N10 | H30 | 174.7° | 151.1° |
| H2 | C12 | C13 | H4 | 59.1° | 62.9° |
| H3 | C12 | C13 | H4 | 178.2° | 177.1° |
| H4 | C13 | C17 | H19 | 138.3° | 147.8° |
| H4 | C13 | C17 | H20 | 17.3° | 24.1° |
| H5 | C24 | C23 | C1 | 90.0° | 66.0° |
| H5 | C24 | C23 | C5 | 90.0° | 54.1° |
| H6 | C24 | C23 | C1 | 90.0° | 174.0° |
| H6 | C24 | C23 | C5 | 90.0° | 66.0° |
| H7 | C16 | C17 | H19 | 17.0° | 26.4° |
| H7 | C16 | C17 | H20 | 103.9° | 97.4° |
| H7 | C16 | N15 | H31 | 50.1° | 43.9° |
| H8 | C16 | C17 | H19 | 138.0° | 148.3° |
| H8 | C16 | C17 | H20 | 17.0° | 24.5° |
| H8 | C16 | N15 | H31 | 70.8° | 77.9° |
| H9 | C04 | C05 | H10 | 63.7° | 174.0° |
| H9 | C04 | C05 | H11 | 176.9° | 66.0° |
| H9 | C04 | N03 | H29 | 121.5° | 156.8° |
| H10 | C05 | C06 | H12 | 175.6° | 66.1° |
| H11 | C05 | C06 | H12 | 65.0° | 173.9° |
| H12 | C06 | C07 | H13 | 63.8° | 60.0° |
| H12 | C06 | C07 | H14 | 176.2° | 60.0° |
| H12 | C06 | C07 | H15 | 56.2° | 180.0° |
| H12 | C06 | C08 | H16 | 63.8° | 174.9° |
| H12 | C06 | C08 | H17 | 56.2° | 65.1° |
| H12 | C06 | C08 | H18 | 176.2° | 54.8° |
| H13 | C07 | H14 | H15 | 120.0° | 120.1° |
| H16 | C08 | H17 | H18 | 120.0° | 120.1° |
| H21 | C19 | O20 | H32 | 90.4° | 60.0° |
| H21 | C19 | S | O2 | 68.5° | 164.9° |
| H21 | C19 | S | O3 | 68.5° | 53.3° |
| H21 | C19 | S | O1 | 73.4° | 58.4° |
| H24 | C26 | C27 | H25 | 0.0° | 0.0° |
| H25 | C27 | C28 | H26 | 0.2° | 0.0° |
| H26 | C28 | C29 | H27 | 0.2° | 0.0° |
| H27 | C29 | C30 | H28 | 1.0° | 0.1° |
| O2 | S | O3 | O1 | 90.0° | 127.9° |
| O2 | S | O3 | H33 | 90.0° | 64.0° |
| O1 | S | O3 | H33 | 90.0° | 63.9° |
| C23 | C1 | C2 | H34 | 90.0° | 120.0° |
| C23 | C1 | C2 | H35 | 90.0° | 120.0° |
| C23 | C1 | C2 | N1 | 90.0° | 54.7° |
| C1 | C23 | C5 | C4 | 90.0° | 61.4° |
| C23 | C1 | H34 | H35 | 90.0° | 120.2° |
| C23 | C1 | C2 | H36 | 90.0° | 65.2° |
| C23 | C1 | C2 | H37 | 90.0° | 174.5° |
| C1 | C23 | C5 | H42 | 90.0° | 178.7° |
| C1 | C23 | C5 | H43 | 90.0° | 58.6° |
| C1 | C2 | N1 | H36 | 90.0° | 119.8° |
| C1 | C2 | N1 | H37 | 90.0° | 119.8° |
| C1 | C2 | N1 | C4 | 90.0° | 53.6° |
| C2 | C1 | C23 | C5 | 90.0° | 61.4° |
| C2 | C1 | H34 | H35 | 90.0° | 120.0° |
| C1 | C2 | H36 | H37 | 90.0° | 120.3° |
| C1 | C2 | N1 | C3 | 90.0° | 126.4° |
| C2 | N1 | C4 | C3 | 90.0° | 180.0° |
| C2 | N1 | C4 | C5 | 90.0° | 53.6° |
| N1 | C2 | C1 | H34 | 90.0° | 65.3° |
| N1 | C2 | C1 | H35 | 90.0° | 174.6° |
| N1 | C2 | H36 | H37 | 90.0° | 120.4° |
| C2 | N1 | C4 | H40 | 90.0° | 66.2° |
| C2 | N1 | C4 | H41 | 90.0° | 173.4° |
| C2 | N1 | C3 | O5 | 90.0° | 180.0° |
| C2 | N1 | C3 | O4 | 90.0° | 0.0° |
| N1 | C4 | C5 | H40 | 90.0° | 119.8° |
| N1 | C4 | C5 | H41 | 90.0° | 119.8° |
| N1 | C4 | C5 | C23 | 90.0° | 54.6° |
| C4 | N1 | C2 | H36 | 90.0° | 66.1° |
| C4 | N1 | C2 | H37 | 90.0° | 173.4° |
| N1 | C4 | H40 | H41 | 90.0° | 120.4° |
| N1 | C4 | C5 | H42 | 90.0° | 174.6° |
| N1 | C4 | C5 | H43 | 90.0° | 65.3° |
| C4 | N1 | C3 | O5 | 90.0° | 0.0° |
| C4 | N1 | C3 | O4 | 90.0° | 179.9° |
| C4 | C5 | C23 | H42 | 90.0° | 119.9° |
| C4 | C5 | C23 | H43 | 90.0° | 120.0° |
| C5 | C4 | H40 | H41 | 90.0° | 120.4° |
| C4 | C5 | H42 | H43 | 90.0° | 120.1° |
| C5 | C4 | N1 | C3 | 90.0° | 126.4° |
| C5 | C23 | C1 | H34 | 90.0° | 58.6° |
| C5 | C23 | C1 | H35 | 90.0° | 178.7° |
| C23 | C5 | C4 | H40 | 90.0° | 65.1° |
| C23 | C5 | C4 | H41 | 90.0° | 174.4° |
| C23 | C5 | H42 | H43 | 90.0° | 120.1° |
| H34 | C1 | C2 | H36 | 90.0° | 174.9° |
| H34 | C1 | C2 | H37 | 90.0° | 54.5° |
| H35 | C1 | C2 | H36 | 90.0° | 54.8° |
| H35 | C1 | C2 | H37 | 90.0° | 65.6° |
| H36 | C2 | N1 | C3 | 90.0° | 113.8° |
| H37 | C2 | N1 | C3 | 90.0° | 6.6° |
| H40 | C4 | C5 | H42 | 90.0° | 54.8° |
| H40 | C4 | C5 | H43 | 90.0° | 174.9° |
| H40 | C4 | N1 | C3 | 90.0° | 113.8° |
| H41 | C4 | C5 | H42 | 90.0° | 65.7° |
| H41 | C4 | C5 | H43 | 90.0° | 54.5° |
| H41 | C4 | N1 | C3 | 90.0° | 6.7° |
| N1 | C3 | O5 | O4 | 90.0° | 180.0° |
| N1 | C3 | O5 | C8 | 90.0° | 180.0° |
| C3 | O5 | C8 | C9 | 90.0° | 60.0° |
| C3 | O5 | C8 | C10 | 90.0° | 180.0° |
| C3 | O5 | C8 | C15 | 90.0° | 60.0° |
| O5 | C8 | C9 | C10 | 90.0° | 120.0° |
| O5 | C8 | C9 | C15 | 90.0° | 120.0° |
| O5 | C8 | C10 | C15 | 90.0° | 120.0° |
| C8 | O5 | C3 | O4 | 90.0° | 0.0° |
| O5 | C8 | C9 | H22 | 90.0° | 60.0° |
| O5 | C8 | C9 | H23 | 90.0° | 179.9° |
| O5 | C8 | C9 | H38 | 90.0° | 60.1° |
| O5 | C8 | C10 | H39 | 90.0° | 60.0° |
| O5 | C8 | C10 | H44 | 90.0° | 180.0° |
| O5 | C8 | C10 | H45 | 90.0° | 60.0° |
| O5 | C8 | C15 | H46 | 90.0° | 60.0° |
| O5 | C8 | C15 | H47 | 90.0° | 180.0° |
| O5 | C8 | C15 | H48 | 90.0° | 60.0° |
| C9 | C8 | C10 | C15 | 90.0° | 120.0° |
| C8 | C9 | H22 | H23 | 90.0° | 120.0° |
| C8 | C9 | H22 | H38 | 90.0° | 120.0° |
| C8 | C9 | H23 | H38 | 90.0° | 120.0° |
| C9 | C8 | C10 | H39 | 90.0° | 180.0° |
| C9 | C8 | C10 | H44 | 90.0° | 60.0° |
| C9 | C8 | C10 | H45 | 90.0° | 60.0° |
| C9 | C8 | C15 | H46 | 90.0° | 60.0° |
| C9 | C8 | C15 | H47 | 90.0° | 60.0° |
| C9 | C8 | C15 | H48 | 90.0° | 180.0° |
| C10 | C8 | C9 | H22 | 90.0° | 60.0° |
| C10 | C8 | C9 | H23 | 90.0° | 60.0° |
| C10 | C8 | C9 | H38 | 90.0° | 180.0° |
| C8 | C10 | H39 | H44 | 90.0° | 120.0° |
| C8 | C10 | H39 | H45 | 90.0° | 120.0° |
| C8 | C10 | H44 | H45 | 90.0° | 120.0° |
| C10 | C8 | C15 | H46 | 90.0° | 180.0° |
| C10 | C8 | C15 | H47 | 90.0° | 60.0° |
| C10 | C8 | C15 | H48 | 90.0° | 60.0° |
| C15 | C8 | C9 | H22 | 90.0° | 180.0° |
| C15 | C8 | C9 | H23 | 90.0° | 60.0° |
| C15 | C8 | C9 | H38 | 90.0° | 60.0° |
| C15 | C8 | C10 | H39 | 90.0° | 60.0° |
| C15 | C8 | C10 | H44 | 90.0° | 60.0° |
| C15 | C8 | C10 | H45 | 90.0° | 180.0° |
| C8 | C15 | H46 | H47 | 90.0° | 120.0° |
| C8 | C15 | H46 | H48 | 90.0° | 120.0° |
| C8 | C15 | H47 | H48 | 90.0° | 120.0° |
| H22 | C9 | H23 | H38 | 90.0° | 120.0° |
| H39 | C10 | H44 | H45 | 90.0° | 120.0° |
| H46 | C15 | H47 | H48 | 90.0° | 119.9° |
