AVY
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 | 1.53Å | |
| N03 | C04 | sing | 1.46Å | 1.44Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C04 | C09 | sing | 1.51Å | 1.53Å | |
| O22 | C23 | sing | 1.45Å | 1.40Å | |
| O22 | C02 | sing | 1.35Å | 1.40Å | |
| C23 | C24 | sing | 1.53Å | 1.61Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C09 | O21 | doub | 1.21Å | 1.19Å | |
| C09 | N10 | sing | 1.35Å | 1.44Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| O20 | C19 | sing | 1.43Å | 1.40Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C11 | sing | 1.53Å | 1.53Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| 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 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H29 | sing | 1.08Å | 1.08Å | |
| N03 | H30 | sing | 0.97Å | 1.00Å | |
| N10 | H31 | sing | 0.97Å | 1.00Å | |
| N15 | H32 | sing | 0.97Å | 1.00Å | |
| O20 | H33 | sing | 0.97Å | 0.95Å | |
| C19 | S1 | sing | 1.81Å | 21.32Å | |
| S1 | O1 | sing | 1.52Å | 0.00Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| C23 | C1 | sing | 1.53Å | 23.65Å | |
| C23 | C2 | sing | 1.53Å | 23.65Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | N1 | sing | 1.47Å | 0.00Å | |
| N1 | C5 | sing | 1.47Å | 0.00Å | |
| C5 | C1 | sing | 1.53Å | 0.00Å | |
| O1 | H22 | sing | 0.97Å | 0.00Å | |
| C1 | H23 | sing | 1.09Å | 0.00Å | |
| C1 | H24 | sing | 1.09Å | 0.00Å | |
| C2 | H34 | sing | 1.09Å | 0.00Å | |
| C2 | H35 | sing | 1.09Å | 0.00Å | |
| C3 | H36 | sing | 1.09Å | 0.00Å | |
| C3 | H37 | sing | 1.09Å | 0.00Å | |
| N1 | C4 | sing | 1.35Å | 0.00Å | |
| C5 | H40 | sing | 1.09Å | 0.00Å | |
| C5 | H41 | sing | 1.09Å | 0.00Å | |
| C4 | O4 | doub | 1.21Å | 0.00Å | |
| C4 | 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 | |
| C9 | H38 | sing | 1.09Å | 0.00Å | |
| C9 | H39 | sing | 1.09Å | 0.00Å | |
| C9 | H42 | sing | 1.09Å | 0.00Å | |
| C10 | H43 | 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 | 109.1° | 109.4° |
| C07 | C06 | C05 | 112.9° | 109.4° |
| C07 | C06 | H12 | 107.4° | 109.4° |
| C06 | C07 | H13 | 109.5° | 109.5° |
| C06 | C07 | H14 | 109.4° | 109.5° |
| 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 | 109.4° | 109.5° |
| C06 | C08 | H18 | 109.5° | 109.4° |
| C06 | C05 | C04 | 111.4° | 109.5° |
| C06 | C05 | H10 | 109.0° | 109.5° |
| C06 | C05 | H11 | 109.0° | 109.5° |
| C05 | C06 | H12 | 107.4° | 109.5° |
| C05 | C04 | N03 | 109.0° | 109.4° |
| C05 | C04 | C09 | 111.1° | 109.5° |
| C05 | C04 | H9 | 109.1° | 109.4° |
| C04 | C05 | H10 | 109.0° | 109.5° |
| C04 | C05 | H11 | 109.0° | 109.4° |
| C04 | N03 | C02 | 120.4° | 120.0° |
| N03 | C04 | C09 | 108.5° | 109.5° |
| N03 | C04 | H9 | 110.2° | 109.5° |
| C04 | N03 | H30 | 119.8° | 120.1° |
| N03 | C02 | O22 | 114.3° | 120.0° |
| N03 | C02 | O01 | 121.5° | 120.0° |
| C02 | N03 | H30 | 119.8° | 120.0° |
| C04 | C09 | O21 | 122.8° | 120.0° |
| C04 | C09 | N10 | 116.0° | 120.0° |
| C09 | C04 | H9 | 109.1° | 109.5° |
| C23 | O22 | C02 | 118.5° | 117.0° |
| O22 | C23 | C24 | 110.1° | 109.5° |
| O22 | C23 | C1 | 82.4° | 109.5° |
| O22 | C23 | C2 | 82.4° | 109.5° |
| O22 | C02 | O01 | 124.1° | 120.0° |
| C23 | C24 | C25 | 113.3° | 109.5° |
| C23 | C24 | H5 | 108.5° | 109.4° |
| C23 | C24 | H6 | 108.5° | 109.5° |
| C24 | C23 | C1 | 94.6° | 109.4° |
| C24 | C23 | C2 | 94.6° | 109.4° |
| O21 | C09 | N10 | 121.1° | 119.9° |
| C09 | N10 | C11 | 120.8° | 120.0° |
| C09 | N10 | H31 | 119.6° | 120.0° |
| C24 | C25 | C26 | 122.5° | 120.0° |
| C24 | C25 | C30 | 117.8° | 120.0° |
| C25 | C24 | H5 | 108.5° | 109.5° |
| C25 | C24 | H6 | 108.5° | 109.4° |
| N10 | C11 | C19 | 105.3° | 109.5° |
| N10 | C11 | C12 | 107.3° | 109.4° |
| N10 | C11 | H1 | 110.7° | 109.5° |
| C11 | N10 | H31 | 119.6° | 120.0° |
| O20 | C19 | C11 | 108.5° | 109.5° |
| O20 | C19 | H21 | 123.1° | 109.5° |
| C19 | O20 | H33 | 109.5° | 114.0° |
| O20 | C19 | S1 | 104.3° | 109.5° |
| C25 | C26 | C27 | 120.1° | 120.0° |
| C26 | C25 | C30 | 119.6° | 120.0° |
| C25 | C26 | H25 | 119.9° | 120.0° |
| C26 | C27 | C28 | 119.9° | 120.0° |
| C27 | C26 | H25 | 119.9° | 120.0° |
| C26 | C27 | H26 | 120.0° | 120.0° |
| C25 | C30 | C29 | 120.1° | 120.0° |
| C25 | C30 | H29 | 119.9° | 120.0° |
| C19 | C11 | C12 | 114.6° | 109.5° |
| C19 | C11 | H1 | 109.5° | 109.4° |
| C11 | C19 | H21 | 120.1° | 109.5° |
| C11 | C19 | S1 | 103.4° | 109.4° |
| C27 | C28 | C29 | 119.9° | 120.0° |
| C28 | C27 | H26 | 120.0° | 120.0° |
| C27 | C28 | H27 | 120.1° | 120.0° |
| C11 | C12 | C13 | 113.5° | 109.5° |
| C12 | C11 | H1 | 109.4° | 109.5° |
| C11 | C12 | H2 | 108.5° | 109.5° |
| C11 | C12 | H3 | 108.5° | 109.4° |
| C30 | C29 | C28 | 120.3° | 120.0° |
| C30 | C29 | H28 | 119.9° | 120.0° |
| C29 | C30 | H29 | 120.0° | 120.0° |
| C29 | C28 | H27 | 120.0° | 120.0° |
| C28 | C29 | H28 | 119.8° | 120.0° |
| C12 | C13 | C17 | 109.6° | 110.5° |
| C12 | C13 | C14 | 111.8° | 110.5° |
| C13 | C12 | H2 | 108.5° | 109.5° |
| C13 | C12 | H3 | 108.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 110.4° |
| C17 | C13 | C14 | 105.8° | 104.2° |
| C13 | C17 | C16 | 106.2° | 101.8° |
| C17 | C13 | H4 | 109.8° | 110.5° |
| C13 | C17 | H19 | 110.3° | 111.0° |
| C13 | C17 | H20 | 110.3° | 111.0° |
| C13 | C14 | O18 | 127.6° | 124.9° |
| C13 | C14 | N15 | 109.3° | 110.1° |
| C14 | C13 | H4 | 110.3° | 110.6° |
| C17 | C16 | N15 | 106.7° | 105.5° |
| C17 | C16 | H7 | 110.2° | 110.3° |
| C17 | C16 | H8 | 110.2° | 110.4° |
| C16 | C17 | H19 | 110.3° | 111.0° |
| C16 | C17 | H20 | 110.3° | 111.0° |
| O18 | C14 | N15 | 123.0° | 125.0° |
| C14 | N15 | C16 | 109.1° | 111.3° |
| C14 | N15 | H32 | 125.4° | 124.3° |
| N15 | C16 | H7 | 110.2° | 110.2° |
| N15 | C16 | H8 | 110.2° | 110.3° |
| C16 | N15 | H32 | 125.4° | 124.4° |
| 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 | 109.4° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.5° |
| H16 | C08 | H18 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 110.8° |
| H21 | C19 | S1 | 92.1° | 109.5° |
| C19 | S1 | O1 | 90.0° | 104.4° |
| C19 | S1 | O3 | 90.0° | 110.5° |
| C19 | S1 | O2 | 90.0° | 110.6° |
| O1 | S1 | O3 | 90.0° | 104.3° |
| O1 | S1 | O2 | 90.0° | 104.3° |
| S1 | O1 | H22 | 90.0° | 114.1° |
| O3 | S1 | O2 | 90.0° | 121.0° |
| C1 | C23 | C2 | 0.0° | 109.5° |
| C23 | C1 | C5 | 90.0° | 109.3° |
| C23 | C1 | H23 | 90.0° | 109.5° |
| C23 | C1 | H24 | 90.0° | 109.5° |
| C23 | C2 | C3 | 90.0° | 109.3° |
| C23 | C2 | H34 | 90.0° | 109.5° |
| C23 | C2 | H35 | 90.0° | 109.5° |
| C2 | C3 | N1 | 90.0° | 108.8° |
| C3 | C2 | H34 | 90.0° | 109.5° |
| C3 | C2 | H35 | 90.0° | 109.5° |
| C2 | C3 | H36 | 90.0° | 109.6° |
| C2 | C3 | H37 | 90.0° | 109.7° |
| C3 | N1 | C5 | 90.0° | 118.8° |
| N1 | C3 | H36 | 90.0° | 109.6° |
| N1 | C3 | H37 | 90.0° | 109.6° |
| C3 | N1 | C4 | 90.0° | 120.6° |
| N1 | C5 | C1 | 90.0° | 108.7° |
| C5 | N1 | C4 | 90.0° | 120.6° |
| N1 | C5 | H40 | 90.0° | 109.6° |
| N1 | C5 | H41 | 90.0° | 109.6° |
| C5 | C1 | H23 | 90.0° | 109.5° |
| C5 | C1 | H24 | 90.0° | 109.5° |
| C1 | C5 | H40 | 90.0° | 109.5° |
| C1 | C5 | H41 | 90.0° | 109.6° |
| H23 | C1 | H24 | 90.0° | 109.5° |
| H34 | C2 | H35 | 90.0° | 109.6° |
| H36 | C3 | H37 | 90.0° | 109.7° |
| N1 | C4 | O4 | 90.0° | 120.0° |
| N1 | C4 | O5 | 90.0° | 120.0° |
| H40 | C5 | H41 | 90.0° | 109.8° |
| O4 | C4 | O5 | 90.0° | 120.0° |
| C4 | O5 | C8 | 90.0° | 117.0° |
| O5 | C8 | C9 | 90.0° | 109.5° |
| O5 | C8 | C10 | 90.0° | 109.4° |
| O5 | C8 | C15 | 90.0° | 109.5° |
| C9 | C8 | C10 | 90.0° | 109.5° |
| C9 | C8 | C15 | 90.0° | 109.5° |
| C8 | C9 | H38 | 90.0° | 109.5° |
| C8 | C9 | H39 | 90.0° | 109.5° |
| C8 | C9 | H42 | 90.0° | 109.5° |
| C10 | C8 | C15 | 90.0° | 109.4° |
| C8 | C10 | H43 | 90.0° | 109.5° |
| C8 | C10 | H44 | 90.0° | 109.5° |
| C8 | C10 | H45 | 90.0° | 109.4° |
| C8 | C15 | H46 | 90.0° | 109.5° |
| C8 | C15 | H47 | 90.0° | 109.5° |
| C8 | C15 | H48 | 90.0° | 109.5° |
| H38 | C9 | H39 | 90.0° | 109.5° |
| H38 | C9 | H42 | 90.0° | 109.5° |
| H39 | C9 | H42 | 90.0° | 109.5° |
| H43 | C10 | H44 | 90.0° | 109.5° |
| H43 | C10 | H45 | 90.0° | 109.4° |
| 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° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C08 | C05 | 126.1° | 120.0° |
| C07 | C06 | C08 | H12 | 116.0° | 120.0° |
| C07 | C06 | C05 | H12 | 118.2° | 120.0° |
| C07 | C06 | C05 | C04 | 172.9° | 175.9° |
| C07 | C06 | C05 | H10 | 66.8° | 55.9° |
| C07 | C06 | C05 | H11 | 52.7° | 64.2° |
| C06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C06 | C07 | H13 | H15 | 120.0° | 120.0° |
| C06 | C07 | H14 | H15 | 120.0° | 120.0° |
| C07 | C06 | C08 | H16 | 180.0° | 53.6° |
| C07 | C06 | C08 | H17 | 60.0° | 66.4° |
| C07 | C06 | C08 | H18 | 60.0° | 173.6° |
| C08 | C06 | C05 | H12 | 117.9° | 120.1° |
| C08 | C06 | C05 | C04 | 63.1° | 64.1° |
| C08 | C06 | C05 | H10 | 57.2° | 175.8° |
| C08 | C06 | C05 | H11 | 176.6° | 55.8° |
| C08 | C06 | C07 | H13 | 180.0° | 60.0° |
| 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° | 119.9° |
| C06 | C08 | H17 | H18 | 120.0° | 119.9° |
| C06 | C05 | C04 | H10 | 120.3° | 120.1° |
| C06 | C05 | C04 | H11 | 120.3° | 120.0° |
| C06 | C05 | C04 | N03 | 63.2° | 67.0° |
| C06 | C05 | C04 | C09 | 177.3° | 173.0° |
| C06 | C05 | C04 | H9 | 57.1° | 52.9° |
| C06 | C05 | H10 | H11 | 119.1° | 120.0° |
| C05 | C06 | C07 | H13 | 54.2° | 180.0° |
| C05 | C06 | C07 | H14 | 65.8° | 60.0° |
| C05 | C06 | C07 | H15 | 174.2° | 60.0° |
| C05 | C06 | C08 | H16 | 53.9° | 173.6° |
| C05 | C06 | C08 | H17 | 173.9° | 53.5° |
| C05 | C06 | C08 | H18 | 66.1° | 66.4° |
| C05 | C04 | N03 | C09 | 121.1° | 120.0° |
| C05 | C04 | N03 | H9 | 119.6° | 119.9° |
| C05 | C04 | N03 | C02 | 179.3° | 124.6° |
| C05 | C04 | C09 | H9 | 120.2° | 120.0° |
| C05 | C04 | C09 | O21 | 81.7° | 119.9° |
| C05 | C04 | C09 | N10 | 99.2° | 60.0° |
| C04 | C05 | H10 | H11 | 119.1° | 119.9° |
| C04 | C05 | C06 | H12 | 54.8° | 55.9° |
| C05 | C04 | N03 | H30 | 0.7° | 55.5° |
| C04 | N03 | C02 | H30 | 180.0° | 179.9° |
| N03 | C04 | C09 | H9 | 120.0° | 120.1° |
| C04 | N03 | C02 | O22 | 160.1° | 173.2° |
| C04 | N03 | C02 | O01 | 17.2° | 6.7° |
| N03 | C04 | C09 | O21 | 38.0° | 0.0° |
| N03 | C04 | C09 | N10 | 141.0° | 180.0° |
| N03 | C04 | C05 | H10 | 176.5° | 53.0° |
| N03 | C04 | C05 | H11 | 57.1° | 173.0° |
| C02 | N03 | C04 | C09 | 59.6° | 115.4° |
| N03 | C02 | O22 | C23 | 147.0° | 179.8° |
| N03 | C02 | O22 | O01 | 177.3° | 179.9° |
| C02 | N03 | C04 | H9 | 59.7° | 4.7° |
| C04 | C09 | O21 | N10 | 179.0° | 180.0° |
| C04 | C09 | N10 | C11 | 179.9° | 180.0° |
| C09 | C04 | C05 | H10 | 57.0° | 67.0° |
| C09 | C04 | C05 | H11 | 62.4° | 53.0° |
| C09 | C04 | N03 | H30 | 120.4° | 64.5° |
| C04 | C09 | N10 | H31 | 0.1° | 0.0° |
| O22 | C23 | C24 | C1 | 83.6° | 120.0° |
| O22 | C23 | C24 | C2 | 83.6° | 120.0° |
| C23 | O22 | C02 | O01 | 35.8° | 0.1° |
| O22 | C23 | C24 | C25 | 49.7° | 82.2° |
| O22 | C23 | C24 | H5 | 170.3° | 37.8° |
| O22 | C23 | C24 | H6 | 70.8° | 157.8° |
| O22 | C23 | C1 | C2 | 90.0° | 120.1° |
| O22 | C23 | C2 | C3 | 90.0° | 58.6° |
| O22 | C23 | C1 | C5 | 90.0° | 58.6° |
| O22 | C23 | C1 | H23 | 90.0° | 61.3° |
| O22 | C23 | C1 | H24 | 90.0° | 178.7° |
| O22 | C23 | C2 | H34 | 90.0° | 178.6° |
| O22 | C23 | C2 | H35 | 90.0° | 61.3° |
| C02 | O22 | C23 | C24 | 71.8° | 68.5° |
| O22 | C02 | N03 | H30 | 19.9° | 6.9° |
| C02 | O22 | C23 | C1 | 20.4° | 171.5° |
| C02 | O22 | C23 | C2 | 20.4° | 51.4° |
| C23 | C24 | C25 | H5 | 120.6° | 120.0° |
| C23 | C24 | C25 | H6 | 120.6° | 120.0° |
| C23 | C24 | C25 | C26 | 46.6° | 104.2° |
| C23 | C24 | C25 | C30 | 135.2° | 75.5° |
| C23 | C24 | H5 | H6 | 118.2° | 120.0° |
| C24 | C23 | C1 | C2 | 90.0° | 120.0° |
| C24 | C23 | C2 | C3 | 90.0° | 178.6° |
| C24 | C23 | C1 | C5 | 90.0° | 178.6° |
| C24 | C23 | C1 | H23 | 90.0° | 58.7° |
| C24 | C23 | C1 | H24 | 90.0° | 61.4° |
| C24 | C23 | C2 | H34 | 90.0° | 61.4° |
| C24 | C23 | C2 | H35 | 90.0° | 58.7° |
| O01 | C02 | N03 | H30 | 162.8° | 173.2° |
| O21 | C09 | N10 | C11 | 1.0° | 0.0° |
| O21 | C09 | C04 | H9 | 158.0° | 120.1° |
| O21 | C09 | N10 | H31 | 179.0° | 179.9° |
| C09 | N10 | C11 | H31 | 180.0° | 180.0° |
| C09 | N10 | C11 | C19 | 119.7° | 88.7° |
| C09 | N10 | C11 | C12 | 117.9° | 151.2° |
| C09 | N10 | C11 | H1 | 1.4° | 31.3° |
| N10 | C09 | C04 | H9 | 21.0° | 60.0° |
| 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 | 118.2° | 120.0° |
| C24 | C25 | C26 | H25 | 1.0° | 0.1° |
| C24 | C25 | C30 | H29 | 0.5° | 0.1° |
| C25 | C24 | C23 | C1 | 133.4° | 157.8° |
| C25 | C24 | C23 | C2 | 133.4° | 37.8° |
| N10 | C11 | C19 | O20 | 58.7° | 65.0° |
| N10 | C11 | C19 | C12 | 117.7° | 120.0° |
| N10 | C11 | C19 | H1 | 119.1° | 120.0° |
| N10 | C11 | C12 | H1 | 120.1° | 120.0° |
| N10 | C11 | C12 | C13 | 67.6° | 63.5° |
| N10 | C11 | C12 | H2 | 53.0° | 56.5° |
| N10 | C11 | C12 | H3 | 171.8° | 176.5° |
| N10 | C11 | C19 | H21 | 152.1° | 175.0° |
| N10 | C11 | C19 | S1 | 51.6° | 55.0° |
| O20 | C19 | C11 | H21 | 149.2° | 120.0° |
| O20 | C19 | C11 | S1 | 110.3° | 120.0° |
| O20 | C19 | C11 | C12 | 176.3° | 175.0° |
| O20 | C19 | C11 | H1 | 60.4° | 55.0° |
| O20 | C19 | H21 | S1 | 108.5° | 120.0° |
| O20 | C19 | S1 | O1 | 90.0° | 60.0° |
| O20 | C19 | S1 | O3 | 90.0° | 171.7° |
| O20 | C19 | S1 | O2 | 90.0° | 51.6° |
| C25 | C26 | C27 | H25 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C26 | C25 | C30 | C29 | 1.3° | 0.5° |
| C26 | C25 | C24 | H5 | 167.2° | 15.8° |
| C26 | C25 | C24 | H6 | 73.9° | 135.9° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | C25 | C30 | H29 | 178.7° | 179.7° |
| C27 | C26 | C25 | C30 | 0.8° | 0.3° |
| C26 | C27 | C28 | H26 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.3° | 0.0° |
| C26 | C27 | C28 | H27 | 179.7° | 180.0° |
| C25 | C30 | C29 | H29 | 180.0° | 179.7° |
| C25 | C30 | C29 | C28 | 1.0° | 0.5° |
| C30 | C25 | C24 | H5 | 14.6° | 164.5° |
| C30 | C25 | C24 | H6 | 104.3° | 44.5° |
| C30 | C25 | C26 | H25 | 179.2° | 179.7° |
| C25 | C30 | C29 | H28 | 179.0° | 179.6° |
| C19 | C11 | C12 | H1 | 123.3° | 120.0° |
| C19 | C11 | C12 | C13 | 175.9° | 176.4° |
| C19 | C11 | C12 | H2 | 63.5° | 63.5° |
| C19 | C11 | C12 | H3 | 55.3° | 56.4° |
| C11 | C19 | H21 | S1 | 106.9° | 120.0° |
| C19 | C11 | N10 | H31 | 60.3° | 91.3° |
| C11 | C19 | O20 | H33 | 180.0° | 60.0° |
| C11 | C19 | S1 | O1 | 90.0° | 180.0° |
| C11 | C19 | S1 | O3 | 90.0° | 68.4° |
| C11 | C19 | S1 | O2 | 90.0° | 68.4° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C27 | C28 | C29 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | H25 | 180.0° | 180.0° |
| C27 | C28 | C29 | H28 | 179.8° | 179.9° |
| C11 | C12 | C13 | H2 | 120.6° | 120.0° |
| C11 | C12 | C13 | H3 | 120.6° | 120.0° |
| C11 | C12 | C13 | C17 | 58.8° | 66.6° |
| C11 | C12 | C13 | C14 | 175.8° | 178.6° |
| C11 | C12 | H2 | H3 | 118.2° | 119.9° |
| C11 | C12 | C13 | H4 | 61.6° | 55.9° |
| C12 | C11 | C19 | H21 | 34.4° | 55.0° |
| C12 | C11 | N10 | H31 | 62.2° | 28.8° |
| C12 | C11 | C19 | S1 | 66.1° | 65.0° |
| C30 | C29 | C28 | H28 | 180.0° | 179.9° |
| C30 | C29 | C28 | H27 | 179.8° | 179.8° |
| C29 | C28 | C27 | H26 | 179.7° | 180.0° |
| C28 | C29 | C30 | H29 | 179.0° | 179.8° |
| C12 | C13 | C17 | C14 | 120.7° | 118.7° |
| C12 | C13 | C17 | H4 | 120.3° | 122.5° |
| C12 | C13 | C14 | H4 | 122.1° | 122.6° |
| C12 | C13 | C17 | C16 | 137.1° | 143.5° |
| C12 | C13 | C14 | O18 | 51.8° | 45.1° |
| C12 | C13 | C14 | N15 | 130.0° | 134.9° |
| C13 | C12 | C11 | H1 | 52.5° | 56.4° |
| C13 | C12 | H2 | H3 | 118.2° | 120.0° |
| C12 | C13 | C17 | H19 | 17.6° | 25.4° |
| C12 | C13 | C17 | H20 | 103.5° | 98.4° |
| C17 | C13 | C14 | H4 | 118.6° | 118.7° |
| C13 | C17 | C16 | H19 | 119.5° | 118.2° |
| C13 | C17 | C16 | H20 | 119.5° | 118.1° |
| C17 | C13 | C14 | O18 | 171.1° | 163.8° |
| C17 | C13 | C14 | N15 | 10.7° | 16.2° |
| C13 | C17 | C16 | N15 | 16.4° | 25.4° |
| C17 | C13 | C12 | H2 | 179.4° | 173.4° |
| C17 | C13 | C12 | H3 | 61.8° | 53.4° |
| C13 | C17 | C16 | H7 | 136.0° | 144.4° |
| C13 | C17 | C16 | H8 | 103.2° | 93.6° |
| C13 | C17 | H19 | H20 | 121.5° | 123.8° |
| C14 | C13 | C17 | C16 | 16.4° | 24.8° |
| C13 | C14 | O18 | N15 | 178.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.4° | 0.4° |
| C14 | C13 | C12 | H2 | 63.6° | 58.6° |
| C14 | C13 | C12 | H3 | 55.2° | 61.4° |
| C14 | C13 | C17 | H19 | 103.2° | 93.4° |
| C14 | C13 | C17 | H20 | 135.8° | 142.9° |
| C13 | C14 | N15 | H32 | 179.6° | 179.5° |
| C17 | C16 | N15 | C14 | 9.9° | 17.0° |
| C17 | C16 | N15 | H7 | 119.6° | 119.0° |
| C17 | C16 | N15 | H8 | 119.6° | 119.1° |
| C16 | C17 | C13 | H4 | 102.6° | 94.0° |
| C17 | C16 | H7 | H8 | 121.3° | 122.1° |
| C16 | C17 | H19 | H20 | 121.5° | 123.8° |
| C17 | C16 | N15 | H32 | 170.1° | 162.9° |
| O18 | C14 | N15 | C16 | 178.7° | 179.5° |
| O18 | C14 | C13 | H4 | 70.3° | 77.5° |
| O18 | C14 | N15 | H32 | 1.3° | 0.5° |
| C14 | N15 | C16 | H32 | 180.0° | 179.9° |
| N15 | C14 | C13 | H4 | 107.9° | 102.5° |
| C14 | N15 | C16 | H7 | 129.5° | 136.0° |
| C14 | N15 | C16 | H8 | 109.6° | 102.1° |
| N15 | C16 | H7 | H8 | 121.3° | 121.9° |
| N15 | C16 | C17 | H19 | 103.1° | 92.8° |
| N15 | C16 | C17 | H20 | 135.9° | 143.5° |
| H1 | C11 | C12 | H2 | 173.1° | 176.5° |
| H1 | C11 | C12 | H3 | 68.1° | 63.6° |
| H1 | C11 | C19 | H21 | 88.9° | 65.0° |
| H1 | C11 | N10 | H31 | 178.6° | 148.8° |
| H1 | C11 | C19 | S1 | 170.7° | 175.0° |
| H2 | C12 | C13 | H4 | 58.9° | 64.1° |
| H3 | C12 | C13 | H4 | 177.8° | 175.9° |
| H4 | C13 | C17 | H19 | 137.8° | 147.8° |
| H4 | C13 | C17 | H20 | 16.8° | 24.1° |
| H5 | C24 | C23 | C1 | 106.1° | 82.2° |
| H5 | C24 | C23 | C2 | 106.1° | 157.8° |
| H6 | C24 | C23 | C1 | 12.8° | 37.8° |
| H6 | C24 | C23 | C2 | 12.8° | 82.2° |
| H7 | C16 | C17 | H19 | 16.5° | 26.2° |
| H7 | C16 | C17 | H20 | 104.6° | 97.5° |
| H7 | C16 | N15 | H32 | 50.5° | 43.9° |
| H8 | C16 | C17 | H19 | 137.3° | 148.2° |
| H8 | C16 | C17 | H20 | 16.3° | 24.5° |
| H8 | C16 | N15 | H32 | 70.3° | 77.9° |
| H9 | C04 | C05 | H10 | 63.2° | 173.0° |
| H9 | C04 | C05 | H11 | 177.4° | 67.0° |
| H9 | C04 | N03 | H30 | 120.3° | 175.5° |
| H10 | C05 | C06 | H12 | 175.1° | 64.1° |
| H11 | C05 | C06 | H12 | 65.5° | 175.9° |
| H12 | C06 | C07 | H13 | 63.9° | 60.0° |
| H12 | C06 | C07 | H14 | 176.0° | 60.0° |
| H12 | C06 | C07 | H15 | 56.0° | 180.0° |
| H12 | C06 | C08 | H16 | 64.0° | 66.3° |
| H12 | C06 | C08 | H17 | 56.0° | 173.6° |
| H12 | C06 | C08 | H18 | 176.0° | 53.7° |
| H13 | C07 | H14 | H15 | 120.0° | 119.9° |
| H16 | C08 | H17 | H18 | 120.0° | 120.1° |
| H21 | C19 | O20 | H33 | 31.9° | 180.0° |
| H21 | C19 | S1 | O1 | 90.0° | 60.0° |
| H21 | C19 | S1 | O3 | 90.0° | 51.6° |
| H21 | C19 | S1 | O2 | 90.0° | 171.7° |
| H25 | C26 | C27 | H26 | 0.0° | 0.0° |
| H26 | C27 | C28 | H27 | 0.3° | 0.0° |
| H27 | C28 | C29 | H28 | 0.2° | 0.1° |
| H28 | C29 | C30 | H29 | 1.0° | 0.1° |
| H33 | O20 | C19 | S1 | 70.2° | 60.0° |
| C19 | S1 | O1 | O3 | 90.0° | 116.0° |
| C19 | S1 | O1 | O2 | 90.0° | 116.1° |
| C19 | S1 | O3 | O2 | 90.0° | 131.5° |
| C19 | S1 | O1 | H22 | 90.0° | 180.0° |
| O1 | S1 | O3 | O2 | 90.0° | 116.8° |
| O3 | S1 | O1 | H22 | 90.0° | 63.9° |
| O2 | S1 | O1 | H22 | 90.0° | 63.9° |
| C1 | C23 | C2 | C3 | 90.0° | 61.4° |
| C23 | C1 | C5 | N1 | 90.0° | 54.6° |
| C23 | C1 | C5 | H23 | 90.0° | 119.9° |
| C23 | C1 | C5 | H24 | 90.0° | 120.0° |
| C23 | C1 | H23 | H24 | 90.0° | 120.1° |
| C1 | C23 | C2 | H34 | 90.0° | 58.5° |
| C1 | C23 | C2 | H35 | 90.0° | 178.7° |
| C23 | C1 | C5 | H40 | 90.0° | 65.1° |
| C23 | C1 | C5 | H41 | 90.0° | 174.4° |
| C23 | C2 | C3 | H34 | 90.0° | 120.0° |
| C23 | C2 | C3 | H35 | 90.0° | 119.9° |
| C23 | C2 | C3 | N1 | 90.0° | 54.7° |
| C2 | C23 | C1 | C5 | 90.0° | 61.4° |
| C2 | C23 | C1 | H23 | 90.0° | 178.7° |
| C2 | C23 | C1 | H24 | 90.0° | 58.6° |
| C23 | C2 | H34 | H35 | 90.0° | 120.1° |
| C23 | C2 | C3 | H36 | 90.0° | 174.5° |
| C23 | C2 | C3 | H37 | 90.0° | 65.1° |
| C2 | C3 | N1 | H36 | 90.0° | 119.7° |
| C2 | C3 | N1 | H37 | 90.0° | 119.9° |
| C2 | C3 | N1 | C5 | 90.0° | 53.7° |
| C3 | C2 | H34 | H35 | 90.0° | 120.1° |
| C2 | C3 | H36 | H37 | 90.0° | 120.4° |
| C2 | C3 | N1 | C4 | 90.0° | 126.4° |
| C3 | N1 | C5 | C4 | 90.0° | 180.0° |
| C3 | N1 | C5 | C1 | 90.0° | 53.6° |
| N1 | C3 | C2 | H34 | 90.0° | 65.3° |
| N1 | C3 | C2 | H35 | 90.0° | 174.6° |
| N1 | C3 | H36 | H37 | 90.0° | 120.3° |
| C3 | N1 | C5 | H40 | 90.0° | 66.1° |
| C3 | N1 | C5 | H41 | 90.0° | 173.4° |
| C3 | N1 | C4 | O4 | 90.0° | 0.1° |
| C3 | N1 | C4 | O5 | 90.0° | 180.0° |
| N1 | C5 | C1 | H40 | 90.0° | 119.8° |
| N1 | C5 | C1 | H41 | 90.0° | 119.8° |
| N1 | C5 | C1 | H23 | 90.0° | 174.6° |
| N1 | C5 | C1 | H24 | 90.0° | 65.4° |
| C5 | N1 | C3 | H36 | 90.0° | 173.4° |
| C5 | N1 | C3 | H37 | 90.0° | 66.2° |
| N1 | C5 | H40 | H41 | 90.0° | 120.4° |
| C5 | N1 | C4 | O4 | 90.0° | 180.0° |
| C5 | N1 | C4 | O5 | 90.0° | 0.0° |
| C5 | C1 | H23 | H24 | 90.0° | 120.1° |
| C1 | C5 | N1 | C4 | 90.0° | 126.4° |
| C1 | C5 | H40 | H41 | 90.0° | 120.4° |
| H23 | C1 | C5 | H40 | 90.0° | 54.8° |
| H23 | C1 | C5 | H41 | 90.0° | 65.7° |
| H24 | C1 | C5 | H40 | 90.0° | 174.9° |
| H24 | C1 | C5 | H41 | 90.0° | 54.4° |
| H34 | C2 | C3 | H36 | 90.0° | 54.5° |
| H34 | C2 | C3 | H37 | 90.0° | 174.9° |
| H35 | C2 | C3 | H36 | 90.0° | 65.7° |
| H35 | C2 | C3 | H37 | 90.0° | 54.7° |
| H36 | C3 | N1 | C4 | 90.0° | 6.6° |
| H37 | C3 | N1 | C4 | 90.0° | 113.8° |
| C4 | N1 | C5 | H40 | 90.0° | 113.9° |
| C4 | N1 | C5 | H41 | 90.0° | 6.7° |
| N1 | C4 | O4 | O5 | 90.0° | 180.0° |
| N1 | C4 | O5 | C8 | 90.0° | 180.0° |
| O4 | C4 | O5 | C8 | 90.0° | 0.0° |
| C4 | O5 | C8 | C9 | 90.0° | 60.0° |
| C4 | O5 | C8 | C10 | 90.0° | 180.0° |
| C4 | 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° |
| O5 | C8 | C9 | H38 | 90.0° | 60.0° |
| O5 | C8 | C9 | H39 | 90.0° | 180.0° |
| O5 | C8 | C9 | H42 | 90.0° | 60.0° |
| O5 | C8 | C10 | H43 | 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° | 60.1° |
| 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 | H38 | H39 | 90.0° | 120.0° |
| C8 | C9 | H38 | H42 | 90.0° | 120.0° |
| C8 | C9 | H39 | H42 | 90.0° | 120.0° |
| C9 | C8 | C10 | H43 | 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° | 59.9° |
| C9 | C8 | C15 | H48 | 90.0° | 180.0° |
| C10 | C8 | C9 | H38 | 90.0° | 60.0° |
| C10 | C8 | C9 | H39 | 90.0° | 60.0° |
| C10 | C8 | C9 | H42 | 90.0° | 180.0° |
| C8 | C10 | H43 | H44 | 90.0° | 120.0° |
| C8 | C10 | H43 | 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° | 60.1° |
| C10 | C8 | C15 | H48 | 90.0° | 60.0° |
| C15 | C8 | C9 | H38 | 90.0° | 180.0° |
| C15 | C8 | C9 | H39 | 90.0° | 60.0° |
| C15 | C8 | C9 | H42 | 90.0° | 60.0° |
| C15 | C8 | C10 | H43 | 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° | 120.1° |
| C8 | C15 | H47 | H48 | 90.0° | 120.1° |
| H38 | C9 | H39 | H42 | 90.0° | 120.0° |
| H43 | C10 | H44 | H45 | 90.0° | 120.0° |
| H46 | C15 | H47 | H48 | 90.0° | 119.9° |
