A1ETY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F07 | C06 | sing | 1.35Å | 1.37Å | |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.56Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C02 | C10 | sing | 1.47Å | 1.56Å | |
| O22 | C21 | sing | 1.43Å | 1.41Å | |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C10 | C14 | sing | 1.47Å | 1.43Å | Aromatic |
| N12 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C23 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| N16 | C15 | sing | 1.38Å | 1.49Å | |
| N16 | C17 | sing | 1.46Å | 1.48Å | |
| C13 | N41 | sing | 1.33Å | 1.39Å | Aromatic |
| C24 | C17 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C15 | N25 | doub | 1.33Å | 1.35Å | Aromatic |
| N41 | C26 | doub | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | sing | 1.33Å | 1.36Å | Aromatic |
| C26 | N27 | sing | 1.39Å | 1.49Å | |
| N27 | C28 | sing | 1.40Å | 1.49Å | |
| C29 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C40 | C39 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N32 | sing | 1.40Å | 1.50Å | |
| N32 | C33 | sing | 1.47Å | 1.46Å | |
| N32 | C38 | sing | 1.47Å | 1.46Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C38 | C37 | sing | 1.53Å | 1.54Å | |
| C34 | N35 | sing | 1.47Å | 1.38Å | |
| C37 | N35 | sing | 1.47Å | 1.38Å | |
| N35 | C36 | sing | 1.47Å | 1.30Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N16 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| N27 | H21 | sing | 0.97Å | 1.00Å | |
| C29 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å | |
| C33 | H25 | sing | 1.09Å | 1.10Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H29 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| C39 | H36 | sing | 1.08Å | 1.08Å | |
| C40 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F07 | C06 | C05 | 120.1° | 119.9° |
| F07 | C06 | C08 | 119.9° | 119.9° |
| C05 | C06 | C08 | 120.0° | 120.2° |
| C06 | C05 | C04 | 120.0° | 120.1° |
| C06 | C05 | H9 | 120.0° | 119.9° |
| C06 | C08 | C09 | 120.0° | 120.2° |
| C06 | C08 | H10 | 120.0° | 119.8° |
| C05 | C04 | C03 | 119.9° | 119.9° |
| C05 | C04 | H8 | 120.1° | 120.0° |
| C04 | C05 | H9 | 120.0° | 120.0° |
| C08 | C09 | C03 | 119.9° | 119.9° |
| C09 | C08 | H10 | 120.0° | 120.0° |
| C08 | C09 | H11 | 120.0° | 120.0° |
| C04 | C03 | C09 | 120.1° | 119.7° |
| C04 | C03 | C02 | 119.7° | 120.1° |
| C03 | C04 | H8 | 120.0° | 120.0° |
| C09 | C03 | C02 | 120.2° | 120.1° |
| C03 | C09 | H11 | 120.0° | 120.1° |
| C03 | C02 | O01 | 118.9° | 120.0° |
| C03 | C02 | C10 | 121.8° | 120.0° |
| O01 | C02 | C10 | 119.4° | 120.0° |
| C02 | C10 | C11 | 126.4° | 126.8° |
| C02 | C10 | C14 | 125.8° | 126.9° |
| O22 | C21 | C20 | 109.2° | 109.5° |
| O22 | C21 | H4 | 109.5° | 109.4° |
| O22 | C21 | H5 | 109.5° | 109.5° |
| C21 | O22 | H18 | 109.5° | 114.0° |
| C10 | C11 | N12 | 107.8° | 109.6° |
| C11 | C10 | C14 | 107.8° | 106.3° |
| C10 | C11 | H12 | 126.1° | 125.3° |
| C11 | N12 | C13 | 109.7° | 110.5° |
| C11 | N12 | H1 | 125.2° | 124.8° |
| N12 | C11 | H12 | 126.1° | 125.1° |
| C21 | C20 | C19 | 109.9° | 109.5° |
| C21 | C20 | C23 | 110.7° | 109.4° |
| C21 | C20 | H3 | 108.2° | 109.5° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C21 | H5 | 109.6° | 109.4° |
| C10 | C14 | C13 | 105.7° | 106.1° |
| C10 | C14 | C15 | 136.7° | 135.0° |
| N12 | C13 | C14 | 109.1° | 107.5° |
| N12 | C13 | N41 | 130.5° | 133.9° |
| C13 | N12 | H1 | 125.1° | 124.7° |
| C13 | C14 | C15 | 117.7° | 118.9° |
| C14 | C13 | N41 | 120.4° | 118.6° |
| C14 | C15 | N16 | 120.2° | 120.8° |
| C14 | C15 | N25 | 118.7° | 118.5° |
| C19 | C20 | C23 | 111.2° | 109.5° |
| C20 | C19 | C18 | 113.0° | 109.4° |
| C19 | C20 | H3 | 108.4° | 109.5° |
| C20 | C19 | H16 | 108.6° | 109.4° |
| C20 | C19 | H17 | 108.6° | 109.5° |
| C20 | C23 | C24 | 114.2° | 109.5° |
| C23 | C20 | H3 | 108.3° | 109.5° |
| C20 | C23 | H19 | 108.3° | 109.5° |
| C20 | C23 | H20 | 108.3° | 109.5° |
| C19 | C18 | C17 | 113.6° | 109.5° |
| C19 | C18 | H14 | 108.4° | 109.4° |
| C19 | C18 | H15 | 108.4° | 109.5° |
| C18 | C19 | H16 | 108.6° | 109.5° |
| C18 | C19 | H17 | 108.6° | 109.5° |
| C18 | C17 | N16 | 107.4° | 109.5° |
| C18 | C17 | C24 | 114.0° | 109.5° |
| C18 | C17 | H2 | 108.7° | 109.4° |
| C17 | C18 | H14 | 108.4° | 109.5° |
| C17 | C18 | H15 | 108.4° | 109.5° |
| C15 | N16 | C17 | 122.2° | 120.1° |
| N16 | C15 | N25 | 121.1° | 120.7° |
| C15 | N16 | H13 | 106.2° | 120.0° |
| N16 | C17 | C24 | 108.4° | 109.5° |
| N16 | C17 | H2 | 109.5° | 109.5° |
| C17 | N16 | H13 | 106.2° | 120.0° |
| C13 | N41 | C26 | 120.5° | 120.7° |
| C17 | C24 | C23 | 114.6° | 109.5° |
| C24 | C17 | H2 | 108.8° | 109.5° |
| C17 | C24 | H6 | 108.2° | 109.5° |
| C17 | C24 | H7 | 108.2° | 109.4° |
| C23 | C24 | H6 | 108.2° | 109.5° |
| C23 | C24 | H7 | 108.2° | 109.5° |
| C24 | C23 | H19 | 108.3° | 109.5° |
| C24 | C23 | H20 | 108.3° | 109.4° |
| C15 | N25 | C26 | 121.9° | 120.9° |
| N41 | C26 | N25 | 120.8° | 122.4° |
| N41 | C26 | N27 | 117.5° | 118.8° |
| N25 | C26 | N27 | 121.7° | 118.8° |
| C26 | N27 | C28 | 126.1° | 120.0° |
| C26 | N27 | H21 | 116.9° | 120.0° |
| N27 | C28 | C29 | 123.2° | 120.0° |
| N27 | C28 | C40 | 118.0° | 120.0° |
| C28 | N27 | H21 | 117.0° | 120.1° |
| C28 | C29 | C30 | 120.4° | 120.0° |
| C29 | C28 | C40 | 118.8° | 120.0° |
| C28 | C29 | H22 | 119.8° | 120.0° |
| C29 | C30 | C31 | 120.9° | 120.0° |
| C30 | C29 | H22 | 119.8° | 120.0° |
| C29 | C30 | H23 | 119.6° | 120.0° |
| C28 | C40 | C39 | 120.9° | 120.0° |
| C28 | C40 | H37 | 119.5° | 120.0° |
| C30 | C31 | C39 | 118.6° | 120.0° |
| C30 | C31 | N32 | 119.4° | 120.0° |
| C31 | C30 | H23 | 119.5° | 120.0° |
| C40 | C39 | C31 | 120.3° | 120.0° |
| C40 | C39 | H36 | 119.8° | 120.0° |
| C39 | C40 | H37 | 119.6° | 120.0° |
| C39 | C31 | N32 | 122.0° | 119.9° |
| C31 | C39 | H36 | 119.8° | 120.0° |
| C31 | N32 | C33 | 120.3° | 111.0° |
| C31 | N32 | C38 | 122.1° | 111.0° |
| C33 | N32 | C38 | 105.6° | 110.9° |
| N32 | C33 | C34 | 111.8° | 109.4° |
| N32 | C33 | H24 | 108.9° | 109.5° |
| N32 | C33 | H25 | 108.9° | 109.5° |
| N32 | C38 | C37 | 112.4° | 109.4° |
| N32 | C38 | H34 | 108.7° | 109.5° |
| N32 | C38 | H35 | 108.7° | 109.4° |
| C33 | C34 | N35 | 112.5° | 109.4° |
| C34 | C33 | H24 | 108.8° | 109.5° |
| C34 | C33 | H25 | 108.9° | 109.5° |
| C33 | C34 | H26 | 108.7° | 109.5° |
| C33 | C34 | H27 | 108.7° | 109.5° |
| C38 | C37 | N35 | 113.0° | 109.4° |
| C38 | C37 | H32 | 108.5° | 109.5° |
| C38 | C37 | H33 | 108.6° | 109.5° |
| C37 | C38 | H34 | 108.7° | 109.5° |
| C37 | C38 | H35 | 108.7° | 109.5° |
| C34 | N35 | C37 | 114.3° | 110.9° |
| C34 | N35 | C36 | 112.7° | 111.0° |
| N35 | C34 | H26 | 108.7° | 109.5° |
| N35 | C34 | H27 | 108.7° | 109.5° |
| C37 | N35 | C36 | 113.7° | 111.0° |
| N35 | C37 | H32 | 108.6° | 109.5° |
| N35 | C37 | H33 | 108.6° | 109.5° |
| N35 | C36 | H29 | 109.5° | 109.5° |
| N35 | C36 | H30 | 109.4° | 109.5° |
| N35 | C36 | H31 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H24 | C33 | H25 | 109.5° | 109.5° |
| H26 | C34 | H27 | 109.5° | 109.5° |
| H29 | C36 | H30 | 109.5° | 109.5° |
| H29 | C36 | H31 | 109.5° | 109.5° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H32 | C37 | H33 | 109.5° | 109.5° |
| H34 | C38 | H35 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F07 | C06 | C05 | C08 | 179.7° | 179.9° |
| F07 | C06 | C05 | C04 | 179.9° | 180.0° |
| F07 | C06 | C08 | C09 | 179.9° | 179.8° |
| F07 | C06 | C05 | H9 | 0.1° | 0.0° |
| F07 | C06 | C08 | H10 | 0.2° | 0.1° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C05 | C06 | C08 | C09 | 0.1° | 0.2° |
| C06 | C05 | C04 | C03 | 0.2° | 0.1° |
| C06 | C05 | C04 | H8 | 179.8° | 180.0° |
| C05 | C06 | C08 | H10 | 179.9° | 180.0° |
| C08 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C08 | C09 | H10 | 180.0° | 179.8° |
| C06 | C08 | C09 | C03 | 0.2° | 0.5° |
| C08 | C06 | C05 | H9 | 179.9° | 179.9° |
| C06 | C08 | C09 | H11 | 179.8° | 180.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | C09 | 0.3° | 0.2° |
| C05 | C04 | C03 | C02 | 179.5° | 179.9° |
| C08 | C09 | C03 | C04 | 0.3° | 0.5° |
| C08 | C09 | C03 | H11 | 180.0° | 179.5° |
| C08 | C09 | C03 | C02 | 179.5° | 179.8° |
| C04 | C03 | C09 | C02 | 179.2° | 179.7° |
| C04 | C03 | C02 | O01 | 55.8° | 174.6° |
| C04 | C03 | C02 | C10 | 123.6° | 5.4° |
| C03 | C04 | C05 | H9 | 179.8° | 180.0° |
| C04 | C03 | C09 | H11 | 179.7° | 180.0° |
| C09 | C03 | C02 | O01 | 123.4° | 5.1° |
| C09 | C03 | C02 | C10 | 57.1° | 174.9° |
| C09 | C03 | C04 | H8 | 179.7° | 179.8° |
| C03 | C09 | C08 | H10 | 179.8° | 179.7° |
| C03 | C02 | O01 | C10 | 179.4° | 180.0° |
| C03 | C02 | C10 | C11 | 25.3° | 104.6° |
| C03 | C02 | C10 | C14 | 155.3° | 75.2° |
| C02 | C03 | C04 | H8 | 0.5° | 0.1° |
| C02 | C03 | C09 | H11 | 0.5° | 0.3° |
| O01 | C02 | C10 | C11 | 154.1° | 75.4° |
| O01 | C02 | C10 | C14 | 25.3° | 104.8° |
| C02 | C10 | C11 | C14 | 179.5° | 179.8° |
| C02 | C10 | C11 | N12 | 179.6° | 179.8° |
| C02 | C10 | C14 | C13 | 179.6° | 180.0° |
| C02 | C10 | C14 | C15 | 0.3° | 0.0° |
| C02 | C10 | C11 | H12 | 0.4° | 0.2° |
| O22 | C21 | C20 | H4 | 120.0° | 120.0° |
| O22 | C21 | C20 | H5 | 120.0° | 120.0° |
| O22 | C21 | C20 | C19 | 165.5° | 175.0° |
| O22 | C21 | C20 | C23 | 71.2° | 65.0° |
| O22 | C21 | C20 | H3 | 47.3° | 55.0° |
| O22 | C21 | H4 | H5 | 120.1° | 120.0° |
| C10 | C11 | N12 | H12 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.0° | 0.2° |
| C11 | C10 | C14 | C13 | 0.2° | 0.2° |
| C11 | C10 | C14 | C15 | 179.7° | 179.8° |
| C10 | C11 | N12 | H1 | 180.0° | 179.9° |
| N12 | C11 | C10 | C14 | 0.1° | 0.0° |
| C11 | N12 | C13 | H1 | 180.0° | 179.7° |
| C11 | N12 | C13 | C14 | 0.1° | 0.3° |
| C11 | N12 | C13 | N41 | 179.8° | 179.6° |
| C21 | C20 | C19 | C23 | 123.0° | 120.0° |
| C21 | C20 | C19 | H3 | 118.1° | 120.0° |
| C21 | C20 | C23 | H3 | 118.5° | 120.0° |
| C21 | C20 | C19 | C18 | 69.3° | 180.0° |
| C21 | C20 | C23 | C24 | 71.6° | 180.0° |
| C20 | C21 | H4 | H5 | 120.1° | 120.0° |
| C21 | C20 | C19 | H16 | 170.2° | 60.0° |
| C21 | C20 | C19 | H17 | 51.2° | 60.0° |
| C20 | C21 | O22 | H18 | 180.0° | 180.0° |
| C21 | C20 | C23 | H19 | 49.0° | 60.0° |
| C21 | C20 | C23 | H20 | 167.6° | 60.0° |
| C10 | C14 | C13 | N12 | 0.1° | 0.3° |
| C10 | C14 | C13 | C15 | 179.9° | 180.0° |
| C10 | C14 | C15 | N16 | 0.7° | 0.1° |
| C10 | C14 | C13 | N41 | 179.9° | 179.6° |
| C10 | C14 | C15 | N25 | 179.7° | 179.9° |
| C14 | C10 | C11 | H12 | 179.9° | 180.0° |
| N12 | C13 | C14 | N41 | 179.8° | 179.9° |
| N12 | C13 | C14 | C15 | 179.8° | 179.6° |
| N12 | C13 | N41 | C26 | 179.8° | 179.2° |
| C13 | N12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C14 | C15 | N16 | 179.4° | 180.0° |
| C13 | C14 | C15 | N25 | 0.4° | 0.0° |
| C14 | C13 | N41 | C26 | 0.0° | 0.9° |
| C14 | C13 | N12 | H1 | 179.9° | 180.0° |
| C14 | C15 | N16 | N25 | 179.0° | 180.0° |
| C14 | C15 | N16 | C17 | 128.9° | 174.9° |
| C15 | C14 | C13 | N41 | 0.0° | 0.4° |
| C14 | C15 | N25 | C26 | 0.8° | 0.0° |
| C14 | C15 | N16 | H13 | 7.1° | 5.1° |
| C19 | C20 | C23 | H3 | 119.0° | 120.0° |
| C20 | C19 | C18 | H16 | 120.5° | 119.9° |
| C20 | C19 | C18 | H17 | 120.5° | 120.0° |
| C20 | C19 | C18 | C17 | 51.6° | 60.0° |
| C19 | C20 | C23 | C24 | 50.9° | 60.0° |
| C19 | C20 | C21 | H4 | 45.6° | 65.0° |
| C19 | C20 | C21 | H5 | 74.5° | 55.0° |
| C20 | C19 | C18 | H14 | 172.2° | 180.0° |
| C20 | C19 | C18 | H15 | 69.0° | 60.0° |
| C20 | C19 | H16 | H17 | 118.4° | 120.0° |
| C19 | C20 | C23 | H19 | 171.6° | 60.0° |
| C19 | C20 | C23 | H20 | 69.8° | 180.0° |
| C23 | C20 | C19 | C18 | 53.7° | 60.0° |
| C20 | C23 | C24 | C17 | 46.0° | 60.0° |
| C20 | C23 | C24 | H19 | 120.7° | 120.0° |
| C20 | C23 | C24 | H20 | 120.7° | 120.0° |
| C23 | C20 | C21 | H4 | 168.8° | 55.0° |
| C23 | C20 | C21 | H5 | 48.7° | 175.0° |
| C20 | C23 | C24 | H6 | 166.7° | 60.0° |
| C20 | C23 | C24 | H7 | 74.8° | 180.0° |
| C23 | C20 | C19 | H16 | 66.9° | 180.0° |
| C23 | C20 | C19 | H17 | 174.2° | 60.0° |
| C20 | C23 | H19 | H20 | 117.8° | 120.1° |
| C19 | C18 | C17 | H14 | 120.6° | 120.0° |
| C19 | C18 | C17 | H15 | 120.6° | 120.0° |
| C19 | C18 | C17 | N16 | 165.6° | 60.0° |
| C19 | C18 | C17 | C24 | 45.4° | 60.0° |
| C19 | C18 | C17 | H2 | 76.0° | 180.0° |
| C18 | C19 | C20 | H3 | 172.5° | 60.0° |
| C19 | C18 | H14 | H15 | 118.1° | 120.0° |
| C18 | C19 | H16 | H17 | 118.4° | 120.1° |
| C18 | C17 | N16 | C15 | 179.1° | 85.0° |
| C18 | C17 | N16 | C24 | 123.6° | 120.0° |
| C18 | C17 | N16 | H2 | 117.8° | 119.9° |
| C18 | C17 | C24 | H2 | 121.4° | 120.0° |
| C18 | C17 | C24 | C23 | 42.6° | 60.0° |
| C18 | C17 | C24 | H6 | 163.4° | 60.0° |
| C18 | C17 | C24 | H7 | 78.2° | 180.0° |
| C18 | C17 | N16 | H13 | 59.1° | 95.0° |
| C17 | C18 | H14 | H15 | 118.1° | 120.0° |
| C17 | C18 | C19 | H16 | 68.9° | 180.0° |
| C17 | C18 | C19 | H17 | 172.1° | 60.0° |
| C15 | N16 | C17 | H13 | 121.8° | 180.0° |
| C15 | N16 | C17 | C24 | 57.3° | 155.0° |
| N16 | C15 | N25 | C26 | 179.8° | 180.0° |
| C15 | N16 | C17 | H2 | 61.3° | 34.9° |
| N16 | C17 | C24 | H2 | 119.0° | 120.0° |
| N16 | C17 | C24 | C23 | 162.2° | 60.0° |
| C17 | N16 | C15 | N25 | 52.2° | 5.1° |
| N16 | C17 | C24 | H6 | 77.1° | 180.0° |
| N16 | C17 | C24 | H7 | 41.4° | 60.0° |
| N16 | C17 | C18 | H14 | 73.8° | 60.0° |
| N16 | C17 | C18 | H15 | 45.0° | 180.0° |
| C13 | N41 | C26 | N25 | 0.4° | 0.9° |
| C13 | N41 | C26 | N27 | 179.7° | 179.6° |
| N41 | C13 | N12 | H1 | 0.2° | 0.1° |
| C17 | C24 | C23 | H6 | 120.8° | 120.0° |
| C17 | C24 | C23 | H7 | 120.8° | 120.0° |
| C17 | C24 | H6 | H7 | 117.7° | 120.0° |
| C24 | C17 | N16 | H13 | 64.5° | 25.0° |
| C24 | C17 | C18 | H14 | 166.1° | 180.0° |
| C24 | C17 | C18 | H15 | 75.2° | 60.0° |
| C17 | C24 | C23 | H19 | 166.7° | 60.0° |
| C17 | C24 | C23 | H20 | 74.7° | 180.0° |
| C23 | C24 | C17 | H2 | 78.8° | 180.0° |
| C24 | C23 | C20 | H3 | 169.8° | 60.0° |
| C23 | C24 | H6 | H7 | 117.7° | 120.1° |
| C24 | C23 | H19 | H20 | 117.9° | 119.9° |
| C15 | N25 | C26 | N41 | 0.8° | 0.4° |
| C15 | N25 | C26 | N27 | 179.9° | 180.0° |
| N25 | C15 | N16 | H13 | 173.9° | 174.9° |
| N41 | C26 | N25 | N27 | 179.3° | 179.6° |
| N41 | C26 | N27 | C28 | 168.5° | 5.8° |
| N41 | C26 | N27 | H21 | 11.5° | 174.1° |
| N25 | C26 | N27 | C28 | 12.2° | 174.6° |
| N25 | C26 | N27 | H21 | 167.8° | 5.4° |
| C26 | N27 | C28 | H21 | 180.0° | 180.0° |
| C26 | N27 | C28 | C29 | 18.5° | 33.3° |
| C26 | N27 | C28 | C40 | 162.2° | 147.1° |
| N27 | C28 | C29 | C40 | 179.3° | 179.6° |
| N27 | C28 | C29 | C30 | 179.7° | 179.7° |
| N27 | C28 | C40 | C39 | 179.7° | 179.7° |
| N27 | C28 | C29 | H22 | 0.3° | 0.4° |
| N27 | C28 | C40 | H37 | 0.3° | 0.1° |
| C28 | C29 | C30 | H22 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.1° |
| C29 | C28 | C40 | C39 | 0.4° | 0.1° |
| C29 | C28 | N27 | H21 | 161.5° | 146.7° |
| C28 | C29 | C30 | H23 | 179.8° | 179.9° |
| C29 | C28 | C40 | H37 | 179.6° | 179.7° |
| C30 | C29 | C28 | C40 | 0.4° | 0.1° |
| C29 | C30 | C31 | H23 | 180.0° | 180.0° |
| C29 | C30 | C31 | C39 | 0.0° | 0.1° |
| C29 | C30 | C31 | N32 | 179.8° | 179.9° |
| C28 | C40 | C39 | H37 | 180.0° | 179.7° |
| C28 | C40 | C39 | C31 | 0.1° | 0.0° |
| C40 | C28 | N27 | H21 | 17.8° | 32.9° |
| C40 | C28 | C29 | H22 | 179.6° | 180.0° |
| C28 | C40 | C39 | H36 | 179.9° | 180.0° |
| C30 | C31 | C39 | C40 | 0.1° | 0.0° |
| C30 | C31 | C39 | N32 | 179.8° | 180.0° |
| C30 | C31 | N32 | C33 | 49.5° | 180.0° |
| C30 | C31 | N32 | C38 | 173.3° | 56.2° |
| C31 | C30 | C29 | H22 | 179.8° | 180.0° |
| C30 | C31 | C39 | H36 | 179.9° | 180.0° |
| C40 | C39 | C31 | H36 | 180.0° | 180.0° |
| C40 | C39 | C31 | N32 | 179.9° | 180.0° |
| C39 | C31 | N32 | C33 | 130.3° | 0.0° |
| C39 | C31 | N32 | C38 | 6.9° | 123.8° |
| C39 | C31 | C30 | H23 | 180.0° | 180.0° |
| C31 | C39 | C40 | H37 | 179.9° | 179.7° |
| C31 | N32 | C33 | C38 | 143.3° | 123.9° |
| C31 | N32 | C33 | C34 | 85.2° | 176.8° |
| C31 | N32 | C38 | C37 | 85.9° | 176.8° |
| N32 | C31 | C30 | H23 | 0.1° | 0.0° |
| C31 | N32 | C33 | H24 | 35.1° | 63.2° |
| C31 | N32 | C33 | H25 | 154.4° | 56.8° |
| C31 | N32 | C38 | H34 | 153.7° | 56.8° |
| C31 | N32 | C38 | H35 | 34.6° | 63.2° |
| N32 | C31 | C39 | H36 | 0.1° | 0.0° |
| N32 | C33 | C34 | H24 | 120.4° | 120.0° |
| N32 | C33 | C34 | H25 | 120.3° | 120.1° |
| C33 | N32 | C38 | C37 | 56.6° | 59.2° |
| N32 | C33 | C34 | N35 | 56.5° | 58.4° |
| N32 | C33 | H24 | H25 | 118.9° | 120.1° |
| N32 | C33 | C34 | H26 | 63.9° | 178.3° |
| N32 | C33 | C34 | H27 | 177.0° | 61.6° |
| C33 | N32 | C38 | H34 | 63.8° | 179.3° |
| C33 | N32 | C38 | H35 | 177.1° | 60.7° |
| C38 | N32 | C33 | C34 | 58.1° | 59.3° |
| N32 | C38 | C37 | H34 | 120.5° | 120.0° |
| N32 | C38 | C37 | H35 | 120.5° | 119.9° |
| N32 | C38 | C37 | N35 | 53.6° | 58.4° |
| C38 | N32 | C33 | H24 | 178.4° | 60.7° |
| C38 | N32 | C33 | H25 | 62.2° | 179.3° |
| N32 | C38 | C37 | H32 | 174.1° | 178.4° |
| N32 | C38 | C37 | H33 | 67.0° | 61.6° |
| N32 | C38 | H34 | H35 | 118.6° | 120.0° |
| C33 | C34 | N35 | H26 | 120.4° | 120.0° |
| C33 | C34 | N35 | H27 | 120.4° | 120.0° |
| C33 | C34 | N35 | C37 | 50.4° | 59.3° |
| C33 | C34 | N35 | C36 | 177.7° | 64.6° |
| C34 | C33 | H24 | H25 | 118.9° | 120.0° |
| C33 | C34 | H26 | H27 | 118.6° | 120.1° |
| C38 | C37 | N35 | C34 | 48.9° | 59.3° |
| C38 | C37 | N35 | H32 | 120.5° | 120.0° |
| C38 | C37 | N35 | H33 | 120.6° | 120.0° |
| C38 | C37 | N35 | C36 | 179.7° | 64.5° |
| C38 | C37 | H32 | H33 | 118.4° | 120.0° |
| C37 | C38 | H34 | H35 | 118.6° | 120.1° |
| C34 | N35 | C37 | C36 | 131.4° | 123.8° |
| N35 | C34 | C33 | H24 | 176.9° | 61.6° |
| N35 | C34 | C33 | H25 | 63.8° | 178.4° |
| N35 | C34 | H26 | H27 | 118.6° | 120.0° |
| C34 | N35 | C36 | H29 | 180.0° | 60.0° |
| C34 | N35 | C36 | H30 | 60.0° | 180.0° |
| C34 | N35 | C36 | H31 | 60.0° | 60.0° |
| C34 | N35 | C37 | H32 | 169.4° | 179.3° |
| C34 | N35 | C37 | H33 | 71.6° | 60.7° |
| C37 | N35 | C34 | H26 | 70.0° | 179.3° |
| C37 | N35 | C34 | H27 | 170.9° | 60.7° |
| C37 | N35 | C36 | H29 | 47.9° | 176.2° |
| C37 | N35 | C36 | H30 | 72.1° | 56.3° |
| C37 | N35 | C36 | H31 | 167.9° | 63.8° |
| N35 | C37 | H32 | H33 | 118.4° | 120.1° |
| N35 | C37 | C38 | H34 | 66.9° | 178.4° |
| N35 | C37 | C38 | H35 | 174.0° | 61.5° |
| C36 | N35 | C34 | H26 | 61.8° | 55.4° |
| C36 | N35 | C34 | H27 | 57.3° | 175.5° |
| N35 | C36 | H29 | H30 | 120.0° | 120.0° |
| N35 | C36 | H29 | H31 | 120.0° | 120.0° |
| N35 | C36 | H30 | H31 | 120.0° | 120.0° |
| C36 | N35 | C37 | H32 | 59.2° | 55.5° |
| C36 | N35 | C37 | H33 | 59.7° | 175.5° |
| H1 | N12 | C11 | H12 | 0.0° | 0.1° |
| H2 | C17 | C24 | H6 | 41.9° | 60.0° |
| H2 | C17 | C24 | H7 | 160.4° | 60.0° |
| H2 | C17 | N16 | H13 | 177.0° | 145.1° |
| H2 | C17 | C18 | H14 | 44.6° | 60.0° |
| H2 | C17 | C18 | H15 | 163.4° | 60.0° |
| H3 | C20 | C21 | H4 | 72.7° | 175.0° |
| H3 | C20 | C21 | H5 | 167.3° | 65.0° |
| H3 | C20 | C19 | H16 | 52.0° | 60.0° |
| H3 | C20 | C19 | H17 | 66.9° | NaN° |
| H3 | C20 | C23 | H19 | 69.5° | 180.0° |
| H3 | C20 | C23 | H20 | 49.1° | 60.0° |
| H4 | C21 | O22 | H18 | 60.0° | 60.0° |
| H5 | C21 | O22 | H18 | 60.0° | 60.0° |
| H6 | C24 | C23 | H19 | 72.6° | 180.0° |
| H6 | C24 | C23 | H20 | 46.0° | 60.0° |
| H7 | C24 | C23 | H19 | 45.9° | 60.0° |
| H7 | C24 | C23 | H20 | 164.5° | 60.0° |
| H8 | C04 | C05 | H9 | 0.2° | 0.0° |
| H10 | C08 | C09 | H11 | 0.2° | 0.2° |
| H14 | C18 | C19 | H16 | 51.7° | 60.0° |
| H14 | C18 | C19 | H17 | 67.3° | 60.0° |
| H15 | C18 | C19 | H16 | 170.5° | 59.9° |
| H15 | C18 | C19 | H17 | 51.5° | 180.0° |
| H22 | C29 | C30 | H23 | 0.2° | 0.1° |
| H24 | C33 | C34 | H26 | 56.4° | 58.4° |
| H24 | C33 | C34 | H27 | 62.7° | 178.5° |
| H25 | C33 | C34 | H26 | 175.7° | 61.6° |
| H25 | C33 | C34 | H27 | 56.6° | 58.5° |
| H29 | C36 | H30 | H31 | 120.0° | 120.0° |
| H32 | C37 | C38 | H34 | 53.6° | 61.6° |
| H32 | C37 | C38 | H35 | 65.5° | 58.5° |
| H33 | C37 | C38 | H34 | 172.5° | 58.4° |
| H33 | C37 | C38 | H35 | 53.5° | 178.5° |
| H36 | C39 | C40 | H37 | 0.1° | 0.2° |
