7AW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | sing | 1.51Å | 1.51Å | |
| C24 | N22 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | doub | 1.34Å | 1.41Å | Aromatic |
| C25 | N32 | sing | 1.32Å | 1.37Å | Aromatic |
| C31 | C29 | sing | 1.53Å | 1.52Å | |
| C26 | S27 | sing | 1.76Å | 1.74Å | Aromatic |
| N32 | C28 | doub | 1.29Å | 1.36Å | Aromatic |
| N22 | C20 | sing | 1.35Å | 1.33Å | |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| O21 | C20 | doub | 1.21Å | 1.23Å | |
| C28 | S27 | sing | 1.71Å | 1.74Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.48Å | |
| C20 | N19 | sing | 1.35Å | 1.34Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| N19 | C18 | sing | 1.47Å | 1.46Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | N43 | doub | 1.29Å | 1.36Å | Aromatic |
| C44 | S45 | sing | 1.71Å | 1.74Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| N43 | C42 | sing | 1.32Å | 1.38Å | Aromatic |
| C18 | C33 | sing | 1.53Å | 1.54Å | |
| C18 | C16 | sing | 1.51Å | 1.52Å | |
| O17 | C16 | doub | 1.21Å | 1.23Å | |
| S45 | C41 | sing | 1.76Å | 1.71Å | Aromatic |
| C33 | C35 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C16 | N15 | sing | 1.35Å | 1.35Å | |
| C42 | C41 | doub | 1.34Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C41 | C40 | sing | 1.51Å | 1.50Å | |
| N15 | C07 | sing | 1.46Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| O39 | C40 | sing | 1.45Å | 1.42Å | |
| O39 | C37 | sing | 1.35Å | 1.44Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| N36 | C37 | sing | 1.35Å | 1.33Å | |
| N36 | C04 | sing | 1.46Å | 1.46Å | |
| C37 | O38 | doub | 1.21Å | 1.21Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C40 | H1 | sing | 1.09Å | 1.10Å | |
| C40 | H2 | sing | 1.09Å | 1.10Å | |
| C44 | H3 | sing | 1.08Å | 1.08Å | |
| C42 | H4 | sing | 1.08Å | 1.08Å | |
| N36 | H5 | sing | 0.97Å | 1.00Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å | |
| C10 | H25 | sing | 1.08Å | 1.08Å | |
| N15 | H26 | sing | 0.97Å | 1.00Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C33 | H28 | sing | 1.09Å | 1.10Å | |
| C35 | H29 | sing | 1.09Å | 1.10Å | |
| C35 | H30 | sing | 1.09Å | 1.10Å | |
| C35 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| N19 | H35 | sing | 0.97Å | 1.00Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C29 | H41 | sing | 1.09Å | 1.10Å | |
| C31 | H42 | sing | 1.09Å | 1.10Å | |
| C31 | H43 | sing | 1.09Å | 1.10Å | |
| C31 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H45 | sing | 1.09Å | 1.10Å | |
| C30 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | N22 | 107.5° | 109.5° |
| C24 | C25 | C26 | 123.5° | 122.7° |
| C24 | C25 | N32 | 121.9° | 122.8° |
| C25 | C24 | H39 | 110.0° | 109.5° |
| C25 | C24 | H40 | 110.0° | 109.4° |
| C24 | N22 | C20 | 122.3° | 120.0° |
| C24 | N22 | C23 | 116.9° | 120.0° |
| N22 | C24 | H39 | 110.0° | 109.5° |
| N22 | C24 | H40 | 109.9° | 109.4° |
| C26 | C25 | N32 | 114.6° | 114.5° |
| C25 | C26 | S27 | 107.7° | 108.0° |
| C25 | C26 | H48 | 126.2° | 126.0° |
| C25 | N32 | C28 | 114.9° | 117.1° |
| C31 | C29 | C28 | 107.9° | 109.5° |
| C31 | C29 | C30 | 111.4° | 109.5° |
| C31 | C29 | H41 | 108.3° | 109.5° |
| C29 | C31 | H42 | 109.5° | 109.5° |
| C29 | C31 | H43 | 109.5° | 109.5° |
| C29 | C31 | H44 | 109.5° | 109.5° |
| C26 | S27 | C28 | 93.4° | 90.3° |
| S27 | C26 | H48 | 126.2° | 126.0° |
| N32 | C28 | S27 | 109.5° | 110.2° |
| N32 | C28 | C29 | 131.1° | 124.9° |
| C20 | N22 | C23 | 120.7° | 120.0° |
| N22 | C20 | O21 | 120.3° | 120.0° |
| N22 | C20 | N19 | 118.2° | 120.0° |
| N22 | C23 | H36 | 109.5° | 109.4° |
| N22 | C23 | H37 | 109.5° | 109.4° |
| N22 | C23 | H38 | 109.5° | 109.5° |
| O21 | C20 | N19 | 121.5° | 120.0° |
| S27 | C28 | C29 | 119.4° | 124.9° |
| C28 | C29 | C30 | 112.1° | 109.5° |
| C28 | C29 | H41 | 108.8° | 109.4° |
| C20 | N19 | C18 | 124.1° | 120.0° |
| C20 | N19 | H35 | 118.0° | 120.0° |
| C30 | C29 | H41 | 108.2° | 109.5° |
| C29 | C30 | H45 | 109.5° | 109.5° |
| C29 | C30 | H46 | 109.4° | 109.5° |
| C29 | C30 | H47 | 109.5° | 109.5° |
| N19 | C18 | C33 | 111.2° | 109.5° |
| N19 | C18 | C16 | 111.8° | 109.5° |
| N19 | C18 | H27 | 108.3° | 109.4° |
| C18 | N19 | H35 | 118.0° | 120.0° |
| C12 | C11 | C10 | 119.0° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H23 | 119.9° | 120.0° |
| C12 | C11 | H24 | 120.5° | 120.0° |
| C11 | C10 | C09 | 121.1° | 120.0° |
| C10 | C11 | H24 | 120.5° | 120.0° |
| C11 | C10 | H25 | 119.4° | 120.0° |
| N43 | C44 | S45 | 107.8° | 110.2° |
| C44 | N43 | C42 | 115.6° | 117.1° |
| N43 | C44 | H3 | 126.0° | 124.9° |
| C44 | S45 | C41 | 93.9° | 90.3° |
| S45 | C44 | H3 | 126.1° | 124.9° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H22 | 119.7° | 120.0° |
| C13 | C12 | H23 | 119.9° | 120.1° |
| C10 | C09 | C14 | 119.5° | 120.0° |
| C10 | C09 | C08 | 120.4° | 120.0° |
| C09 | C10 | H25 | 119.5° | 120.0° |
| C34 | C33 | C18 | 113.4° | 109.5° |
| C34 | C33 | C35 | 109.1° | 109.5° |
| C34 | C33 | H28 | 107.7° | 109.5° |
| C33 | C34 | H32 | 109.5° | 109.5° |
| C33 | C34 | H33 | 109.4° | 109.5° |
| C33 | C34 | H34 | 109.5° | 109.5° |
| N43 | C42 | C41 | 113.7° | 114.4° |
| N43 | C42 | H4 | 123.1° | 122.8° |
| C33 | C18 | C16 | 110.2° | 109.5° |
| C18 | C33 | C35 | 111.2° | 109.4° |
| C33 | C18 | H27 | 107.4° | 109.5° |
| C18 | C33 | H28 | 107.5° | 109.5° |
| C18 | C16 | O17 | 119.4° | 120.0° |
| C18 | C16 | N15 | 117.0° | 120.0° |
| C16 | C18 | H27 | 107.6° | 109.5° |
| O17 | C16 | N15 | 123.6° | 120.0° |
| S45 | C41 | C42 | 108.9° | 108.0° |
| S45 | C41 | C40 | 116.3° | 126.0° |
| C35 | C33 | H28 | 107.7° | 109.5° |
| C33 | C35 | H29 | 109.5° | 109.4° |
| C33 | C35 | H30 | 109.5° | 109.5° |
| C33 | C35 | H31 | 109.5° | 109.5° |
| C13 | C14 | C09 | 119.6° | 120.0° |
| C13 | C14 | H21 | 120.2° | 120.0° |
| C14 | C13 | H22 | 119.7° | 120.0° |
| C14 | C09 | C08 | 120.1° | 120.0° |
| C09 | C14 | H21 | 120.2° | 120.0° |
| C09 | C08 | C07 | 106.7° | 109.4° |
| C09 | C08 | H19 | 110.2° | 109.5° |
| C09 | C08 | H20 | 110.2° | 109.5° |
| C16 | N15 | C07 | 121.9° | 120.0° |
| C16 | N15 | H26 | 119.1° | 120.0° |
| C42 | C41 | C40 | 134.8° | 126.0° |
| C41 | C42 | H4 | 123.2° | 122.8° |
| C08 | C07 | N15 | 113.0° | 109.5° |
| C08 | C07 | C06 | 111.2° | 109.5° |
| C08 | C07 | H18 | 105.8° | 109.5° |
| C07 | C08 | H19 | 110.1° | 109.5° |
| C07 | C08 | H20 | 110.2° | 109.5° |
| C41 | C40 | O39 | 109.0° | 109.5° |
| C41 | C40 | H1 | 109.6° | 109.5° |
| C41 | C40 | H2 | 109.6° | 109.5° |
| N15 | C07 | C06 | 113.8° | 109.5° |
| N15 | C07 | H18 | 106.6° | 109.5° |
| C07 | N15 | H26 | 119.1° | 120.0° |
| C07 | C06 | C05 | 113.2° | 109.5° |
| C07 | C06 | H16 | 108.5° | 109.4° |
| C07 | C06 | H17 | 108.5° | 109.5° |
| C06 | C07 | H18 | 105.7° | 109.4° |
| C40 | O39 | C37 | 117.8° | 117.0° |
| O39 | C40 | H1 | 109.6° | 109.5° |
| O39 | C40 | H2 | 109.6° | 109.5° |
| O39 | C37 | N36 | 118.3° | 120.0° |
| O39 | C37 | O38 | 117.9° | 120.0° |
| C06 | C05 | C04 | 115.6° | 109.5° |
| C06 | C05 | H14 | 107.9° | 109.5° |
| C06 | C05 | H15 | 107.9° | 109.5° |
| C05 | C06 | H16 | 108.6° | 109.5° |
| C05 | C06 | H17 | 108.5° | 109.5° |
| C37 | N36 | C04 | 127.6° | 120.0° |
| N36 | C37 | O38 | 123.9° | 120.0° |
| C37 | N36 | H5 | 116.2° | 120.0° |
| N36 | C04 | C05 | 109.4° | 109.5° |
| N36 | C04 | C03 | 114.3° | 109.5° |
| C04 | N36 | H5 | 116.2° | 120.0° |
| N36 | C04 | H6 | 108.6° | 109.5° |
| C05 | C04 | C03 | 109.0° | 109.5° |
| C05 | C04 | H6 | 107.7° | 109.5° |
| C04 | C05 | H14 | 107.9° | 109.5° |
| C04 | C05 | H15 | 107.9° | 109.5° |
| C04 | C03 | C02 | 110.4° | 109.5° |
| C03 | C04 | H6 | 107.7° | 109.5° |
| C04 | C03 | H7 | 109.2° | 109.5° |
| C04 | C03 | H8 | 109.2° | 109.4° |
| C03 | C02 | C01 | 111.2° | 109.5° |
| C02 | C03 | H7 | 109.3° | 109.5° |
| C02 | C03 | H8 | 109.3° | 109.5° |
| C03 | C02 | H9 | 109.0° | 109.5° |
| C03 | C02 | H10 | 109.0° | 109.5° |
| C01 | C02 | H9 | 109.0° | 109.5° |
| C01 | C02 | H10 | 109.1° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.4° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C02 | C01 | H13 | 109.4° | 109.4° |
| H1 | C40 | H2 | 109.4° | 109.4° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C02 | H10 | 109.5° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.4° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.4° | 109.5° |
| H14 | C05 | H15 | 109.5° | 109.4° |
| H16 | C06 | H17 | 109.5° | 109.4° |
| H19 | C08 | H20 | 109.5° | 109.5° |
| H29 | C35 | H30 | 109.5° | 109.4° |
| H29 | C35 | H31 | 109.4° | 109.5° |
| H30 | C35 | H31 | 109.5° | 109.5° |
| H32 | C34 | H33 | 109.5° | 109.4° |
| H32 | C34 | H34 | 109.4° | 109.5° |
| H33 | C34 | H34 | 109.5° | 109.5° |
| H36 | C23 | H37 | 109.5° | 109.5° |
| H36 | C23 | H38 | 109.5° | 109.5° |
| H37 | C23 | H38 | 109.5° | 109.5° |
| H39 | C24 | H40 | 109.5° | 109.5° |
| H42 | C31 | H43 | 109.5° | 109.4° |
| H42 | C31 | H44 | 109.5° | 109.5° |
| H43 | C31 | H44 | 109.5° | 109.5° |
| H45 | C30 | H46 | 109.5° | 109.5° |
| H45 | C30 | H47 | 109.4° | 109.4° |
| H46 | C30 | H47 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | N22 | H39 | 119.7° | 120.0° |
| C25 | C24 | N22 | H40 | 119.7° | 119.9° |
| C24 | C25 | C26 | N32 | 178.8° | 179.7° |
| C24 | C25 | C26 | S27 | 179.0° | 179.9° |
| C24 | C25 | N32 | C28 | 178.9° | 180.0° |
| C25 | C24 | N22 | C20 | 102.4° | 89.9° |
| C25 | C24 | N22 | C23 | 77.2° | 90.0° |
| C25 | C24 | H39 | H40 | 121.0° | 120.0° |
| C24 | C25 | C26 | H48 | 1.0° | 0.0° |
| N22 | C24 | C25 | C26 | 89.4° | 95.0° |
| N22 | C24 | C25 | N32 | 89.3° | 84.7° |
| C24 | N22 | C20 | C23 | 179.6° | 179.9° |
| C24 | N22 | C20 | O21 | 102.1° | 0.0° |
| C24 | N22 | C20 | N19 | 77.7° | 180.0° |
| C24 | N22 | C23 | H36 | 180.0° | 90.0° |
| C24 | N22 | C23 | H37 | 60.0° | 30.0° |
| C24 | N22 | C23 | H38 | 60.0° | 150.0° |
| N22 | C24 | H39 | H40 | 120.9° | 120.0° |
| C25 | C26 | S27 | H48 | 180.0° | 179.9° |
| C26 | C25 | N32 | C28 | 0.1° | 0.3° |
| C25 | C26 | S27 | C28 | 0.2° | 0.3° |
| C26 | C25 | C24 | H39 | 30.3° | 25.0° |
| C26 | C25 | C24 | H40 | 150.9° | 145.1° |
| N32 | C25 | C26 | S27 | 0.2° | 0.4° |
| C25 | N32 | C28 | S27 | 0.1° | 0.0° |
| C25 | N32 | C28 | C29 | 179.6° | 180.0° |
| N32 | C25 | C24 | H39 | 151.0° | 155.3° |
| N32 | C25 | C24 | H40 | 30.3° | 35.3° |
| N32 | C25 | C26 | H48 | 179.8° | 179.7° |
| C31 | C29 | C28 | N32 | 85.5° | 120.0° |
| C31 | C29 | C28 | S27 | 94.0° | 60.0° |
| C31 | C29 | C28 | C30 | 123.1° | 120.0° |
| C31 | C29 | C28 | H41 | 117.3° | 120.0° |
| C31 | C29 | C30 | H41 | 118.9° | 120.0° |
| C29 | C31 | H42 | H43 | 120.0° | 120.0° |
| C29 | C31 | H42 | H44 | 120.0° | 120.0° |
| C29 | C31 | H43 | H44 | 120.0° | 120.0° |
| C31 | C29 | C30 | H45 | 180.0° | 180.0° |
| C31 | C29 | C30 | H46 | 60.0° | 59.9° |
| C31 | C29 | C30 | H47 | 60.0° | 60.0° |
| C26 | S27 | C28 | N32 | 0.2° | 0.2° |
| C26 | S27 | C28 | C29 | 179.7° | 179.8° |
| N32 | C28 | S27 | C29 | 179.6° | 180.0° |
| N32 | C28 | C29 | C30 | 151.5° | 120.0° |
| N32 | C28 | C29 | H41 | 31.9° | 0.0° |
| N22 | C20 | O21 | N19 | 179.8° | 180.0° |
| N22 | C20 | N19 | C18 | 90.6° | 179.9° |
| N22 | C20 | N19 | H35 | 89.5° | 0.1° |
| C20 | N22 | C23 | H36 | 0.4° | 90.0° |
| C20 | N22 | C23 | H37 | 120.4° | 150.0° |
| C20 | N22 | C23 | H38 | 119.7° | 30.0° |
| C20 | N22 | C24 | H39 | 17.3° | 150.0° |
| C20 | N22 | C24 | H40 | 137.9° | 30.0° |
| C23 | N22 | C20 | O21 | 78.3° | 180.0° |
| C23 | N22 | C20 | N19 | 101.9° | 0.0° |
| N22 | C23 | H36 | H37 | 120.0° | 120.0° |
| N22 | C23 | H36 | H38 | 120.0° | 120.0° |
| N22 | C23 | H37 | H38 | 120.0° | 120.0° |
| C23 | N22 | C24 | H39 | 163.1° | 30.0° |
| C23 | N22 | C24 | H40 | 42.5° | 150.0° |
| O21 | C20 | N19 | C18 | 89.6° | 0.1° |
| O21 | C20 | N19 | H35 | 90.3° | 180.0° |
| S27 | C28 | C29 | C30 | 29.1° | 60.0° |
| S27 | C28 | C29 | H41 | 148.7° | 180.0° |
| C28 | S27 | C26 | H48 | 179.8° | 179.8° |
| C28 | C29 | C30 | H41 | 120.0° | 119.9° |
| C28 | C29 | C31 | H42 | 180.0° | 60.0° |
| C28 | C29 | C31 | H43 | 60.0° | 180.0° |
| C28 | C29 | C31 | H44 | 60.0° | 60.0° |
| C28 | C29 | C30 | H45 | 58.9° | 60.0° |
| C28 | C29 | C30 | H46 | 178.9° | 180.0° |
| C28 | C29 | C30 | H47 | 61.1° | 60.0° |
| C20 | N19 | C18 | H35 | 180.0° | 179.9° |
| C20 | N19 | C18 | C33 | 178.9° | 85.0° |
| C20 | N19 | C18 | C16 | 55.2° | 155.0° |
| C20 | N19 | C18 | H27 | 63.3° | 35.1° |
| C30 | C29 | C31 | H42 | 56.5° | 60.0° |
| C30 | C29 | C31 | H43 | 176.5° | 60.0° |
| C30 | C29 | C31 | H44 | 63.5° | 180.0° |
| C29 | C30 | H45 | H46 | 120.0° | 120.1° |
| C29 | C30 | H45 | H47 | 120.0° | 120.0° |
| C29 | C30 | H46 | H47 | 120.0° | 120.0° |
| N19 | C18 | C33 | C34 | 32.5° | 60.0° |
| N19 | C18 | C33 | C16 | 124.6° | 120.0° |
| N19 | C18 | C33 | H27 | 118.4° | 120.0° |
| N19 | C18 | C16 | H27 | 118.9° | 119.9° |
| N19 | C18 | C16 | O17 | 50.4° | 0.1° |
| N19 | C18 | C33 | C35 | 155.9° | 60.0° |
| N19 | C18 | C16 | N15 | 129.7° | 180.0° |
| N19 | C18 | C33 | H28 | 86.4° | 180.0° |
| C12 | C11 | C10 | H24 | 180.0° | 179.8° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.3° | 0.6° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H22 | 179.6° | 180.0° |
| C12 | C11 | C10 | H25 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C09 | H25 | 180.0° | 179.4° |
| C11 | C10 | C09 | C14 | 0.4° | 0.6° |
| C11 | C10 | C09 | C08 | 179.1° | 179.7° |
| C10 | C11 | C12 | H23 | 179.9° | 179.8° |
| N43 | C44 | S45 | H3 | 180.0° | 179.7° |
| N43 | C44 | S45 | C41 | 0.0° | 0.0° |
| C44 | N43 | C42 | C41 | 0.4° | 0.5° |
| C44 | N43 | C42 | H4 | 179.6° | 180.0° |
| S45 | C44 | N43 | C42 | 0.3° | 0.3° |
| C44 | S45 | C41 | C42 | 0.2° | 0.3° |
| C44 | S45 | C41 | C40 | 179.8° | 180.0° |
| C12 | C13 | C14 | H22 | 180.0° | 180.0° |
| C12 | C13 | C14 | C09 | 0.3° | 0.0° |
| C12 | C13 | C14 | H21 | 179.7° | 180.0° |
| C13 | C12 | C11 | H24 | 180.0° | 180.0° |
| C10 | C09 | C14 | C13 | 0.1° | 0.3° |
| C10 | C09 | C14 | C08 | 178.7° | 179.7° |
| C10 | C09 | C08 | C07 | 78.3° | 90.3° |
| C10 | C09 | C08 | H19 | 162.1° | 149.7° |
| C10 | C09 | C08 | H20 | 41.3° | 29.7° |
| C10 | C09 | C14 | H21 | 179.9° | 179.7° |
| C09 | C10 | C11 | H24 | 179.6° | 179.7° |
| C34 | C33 | C18 | C35 | 123.4° | 120.0° |
| C34 | C33 | C18 | H28 | 118.9° | 120.0° |
| C34 | C33 | C18 | C16 | 157.1° | 60.0° |
| C34 | C33 | C35 | H28 | 116.6° | 120.1° |
| C34 | C33 | C18 | H27 | 85.9° | 180.0° |
| C34 | C33 | C35 | H29 | 180.0° | 60.1° |
| C34 | C33 | C35 | H30 | 60.0° | 180.0° |
| C34 | C33 | C35 | H31 | 60.0° | 59.9° |
| C33 | C34 | H32 | H33 | 120.0° | 120.0° |
| C33 | C34 | H32 | H34 | 120.0° | 120.1° |
| C33 | C34 | H33 | H34 | 120.0° | 120.0° |
| N43 | C42 | C41 | S45 | 0.4° | 0.5° |
| N43 | C42 | C41 | H4 | 180.0° | 179.5° |
| N43 | C42 | C41 | C40 | 179.9° | 179.8° |
| C42 | N43 | C44 | H3 | 179.7° | 180.0° |
| C33 | C18 | C16 | H27 | 116.9° | 120.0° |
| C33 | C18 | C16 | O17 | 73.9° | 120.0° |
| C18 | C33 | C35 | H28 | 117.6° | 120.0° |
| C33 | C18 | C16 | N15 | 106.0° | 60.0° |
| C18 | C33 | C35 | H29 | 54.2° | 180.0° |
| C18 | C33 | C35 | H30 | 65.8° | 60.0° |
| C18 | C33 | C35 | H31 | 174.2° | 60.0° |
| C18 | C33 | C34 | H32 | 180.0° | 60.1° |
| C18 | C33 | C34 | H33 | 60.0° | 180.0° |
| C18 | C33 | C34 | H34 | 60.0° | 60.0° |
| C33 | C18 | N19 | H35 | 1.1° | 94.9° |
| C18 | C16 | O17 | N15 | 179.9° | 180.0° |
| C16 | C18 | C33 | C35 | 79.5° | 180.0° |
| C18 | C16 | N15 | C07 | 160.2° | 180.0° |
| C18 | C16 | N15 | H26 | 19.7° | 0.0° |
| C16 | C18 | C33 | H28 | 38.2° | 60.0° |
| C16 | C18 | N19 | H35 | 124.8° | 25.1° |
| O17 | C16 | N15 | C07 | 19.8° | 0.0° |
| O17 | C16 | N15 | H26 | 160.2° | 180.0° |
| O17 | C16 | C18 | H27 | 169.2° | 120.0° |
| S45 | C41 | C42 | C40 | 179.5° | 179.7° |
| S45 | C41 | C40 | O39 | 76.6° | 90.0° |
| S45 | C41 | C40 | H1 | 43.4° | 150.0° |
| S45 | C41 | C40 | H2 | 163.5° | 30.1° |
| C41 | S45 | C44 | H3 | 180.0° | 179.7° |
| S45 | C41 | C42 | H4 | 179.7° | 179.9° |
| C35 | C33 | C18 | H27 | 37.5° | 60.0° |
| C33 | C35 | H29 | H30 | 120.0° | 119.9° |
| C33 | C35 | H29 | H31 | 120.0° | 120.0° |
| C33 | C35 | H30 | H31 | 120.0° | 120.0° |
| C35 | C33 | C34 | H32 | 55.5° | 180.0° |
| C35 | C33 | C34 | H33 | 64.5° | 60.1° |
| C35 | C33 | C34 | H34 | 175.5° | 60.0° |
| C13 | C14 | C09 | H21 | 180.0° | 180.0° |
| C13 | C14 | C09 | C08 | 178.8° | 180.0° |
| C14 | C13 | C12 | H23 | 179.6° | 180.0° |
| C14 | C09 | C08 | C07 | 100.4° | 90.0° |
| C14 | C09 | C08 | H19 | 19.2° | 30.0° |
| C14 | C09 | C08 | H20 | 140.1° | 150.0° |
| C09 | C14 | C13 | H22 | 179.7° | 180.0° |
| C14 | C09 | C10 | H25 | 179.6° | 180.0° |
| C09 | C08 | C07 | H19 | 119.6° | 120.0° |
| C09 | C08 | C07 | H20 | 119.6° | 120.0° |
| C09 | C08 | C07 | N15 | 118.8° | 65.0° |
| C09 | C08 | C07 | C06 | 111.8° | 175.0° |
| C09 | C08 | C07 | H18 | 2.5° | 55.1° |
| C09 | C08 | H19 | H20 | 121.3° | 120.0° |
| C08 | C09 | C14 | H21 | 1.2° | 0.0° |
| C08 | C09 | C10 | H25 | 0.9° | 0.3° |
| C16 | N15 | C07 | C08 | 88.1° | 85.0° |
| C16 | N15 | C07 | H26 | 180.0° | 180.0° |
| C16 | N15 | C07 | C06 | 143.8° | 155.0° |
| C16 | N15 | C07 | H18 | 27.6° | 35.1° |
| N15 | C16 | C18 | H27 | 10.9° | 60.0° |
| C42 | C41 | C40 | O39 | 104.0° | 89.7° |
| C42 | C41 | C40 | H1 | 136.1° | 30.4° |
| C42 | C41 | C40 | H2 | 16.0° | 150.3° |
| C08 | C07 | N15 | C06 | 128.1° | 120.0° |
| C08 | C07 | N15 | H18 | 115.8° | 120.1° |
| C08 | C07 | C06 | H18 | 114.4° | 120.0° |
| C08 | C07 | C06 | C05 | 174.1° | 175.0° |
| C08 | C07 | C06 | H16 | 53.5° | 65.0° |
| C08 | C07 | C06 | H17 | 65.3° | 55.0° |
| C07 | C08 | H19 | H20 | 121.3° | 120.0° |
| C08 | C07 | N15 | H26 | 91.8° | 95.0° |
| C41 | C40 | O39 | H1 | 119.9° | 120.1° |
| C41 | C40 | O39 | H2 | 120.0° | 120.0° |
| C41 | C40 | O39 | C37 | 177.4° | 180.0° |
| C41 | C40 | H1 | H2 | 120.2° | 120.0° |
| C40 | C41 | C42 | H4 | 0.2° | 0.4° |
| N15 | C07 | C06 | H18 | 116.7° | 120.0° |
| N15 | C07 | C06 | C05 | 56.9° | 64.9° |
| N15 | C07 | C06 | H16 | 177.5° | 55.1° |
| N15 | C07 | C06 | H17 | 63.6° | 175.0° |
| N15 | C07 | C08 | H19 | 121.7° | 55.0° |
| N15 | C07 | C08 | H20 | 0.8° | 175.0° |
| C07 | C06 | C05 | H16 | 120.6° | 120.0° |
| C07 | C06 | C05 | H17 | 120.5° | 120.1° |
| C07 | C06 | C05 | C04 | 69.2° | 180.0° |
| C07 | C06 | C05 | H14 | 169.9° | 60.0° |
| C07 | C06 | C05 | H15 | 51.7° | 59.9° |
| C07 | C06 | H16 | H17 | 118.3° | 120.0° |
| C06 | C07 | C08 | H19 | 7.7° | 65.1° |
| C06 | C07 | C08 | H20 | 128.6° | 55.0° |
| C06 | C07 | N15 | H26 | 36.2° | 25.1° |
| C40 | O39 | C37 | N36 | 169.8° | 179.7° |
| C40 | O39 | C37 | O38 | 11.1° | 0.0° |
| O39 | C40 | H1 | H2 | 120.2° | 119.9° |
| O39 | C37 | N36 | O38 | 179.1° | 179.8° |
| O39 | C37 | N36 | C04 | 143.7° | 179.7° |
| C37 | O39 | C40 | H1 | 57.5° | 60.0° |
| C37 | O39 | C40 | H2 | 62.6° | 59.9° |
| O39 | C37 | N36 | H5 | 36.4° | 0.2° |
| C06 | C05 | C04 | N36 | 11.7° | 65.0° |
| C06 | C05 | C04 | H14 | 120.9° | 120.0° |
| C06 | C05 | C04 | H15 | 120.9° | 120.0° |
| C06 | C05 | C04 | C03 | 137.4° | 175.0° |
| C06 | C05 | C04 | H6 | 106.1° | 55.0° |
| C06 | C05 | H14 | H15 | 117.2° | 120.0° |
| C05 | C06 | H16 | H17 | 118.3° | 120.0° |
| C05 | C06 | C07 | H18 | 59.7° | 55.0° |
| C37 | N36 | C04 | H5 | 180.0° | 180.0° |
| C37 | N36 | C04 | C05 | 149.4° | 155.0° |
| C37 | N36 | C04 | C03 | 26.9° | 85.0° |
| C37 | N36 | C04 | H6 | 93.3° | 35.0° |
| C04 | N36 | C37 | O38 | 37.3° | 0.0° |
| N36 | C04 | C05 | C03 | 125.7° | 120.0° |
| N36 | C04 | C05 | H6 | 117.8° | 120.0° |
| N36 | C04 | C03 | H6 | 120.7° | 120.0° |
| N36 | C04 | C03 | C02 | 102.3° | 65.0° |
| N36 | C04 | C03 | H7 | 17.8° | 55.1° |
| N36 | C04 | C03 | H8 | 137.6° | 175.0° |
| N36 | C04 | C05 | H14 | 109.2° | 175.0° |
| N36 | C04 | C05 | H15 | 132.6° | 55.0° |
| O38 | C37 | N36 | H5 | 142.7° | 180.0° |
| C05 | C04 | C03 | H6 | 116.5° | 120.0° |
| C05 | C04 | C03 | C02 | 134.9° | 175.0° |
| C05 | C04 | N36 | H5 | 30.5° | 25.0° |
| C05 | C04 | C03 | H7 | 104.9° | 65.0° |
| C05 | C04 | C03 | H8 | 14.8° | 55.0° |
| C04 | C05 | H14 | H15 | 117.2° | 120.0° |
| C04 | C05 | C06 | H16 | 51.3° | 60.0° |
| C04 | C05 | C06 | H17 | 170.2° | 60.0° |
| C04 | C03 | C02 | H7 | 120.1° | 120.0° |
| C04 | C03 | C02 | H8 | 120.1° | 120.0° |
| C04 | C03 | C02 | C01 | 161.7° | 180.0° |
| C03 | C04 | N36 | H5 | 153.1° | 95.0° |
| C04 | C03 | H7 | H8 | 119.6° | 119.9° |
| C04 | C03 | C02 | H9 | 78.1° | 60.0° |
| C04 | C03 | C02 | H10 | 41.4° | 60.0° |
| C03 | C04 | C05 | H14 | 16.5° | 55.0° |
| C03 | C04 | C05 | H15 | 101.7° | 65.0° |
| C03 | C02 | C01 | H9 | 120.2° | 120.0° |
| C03 | C02 | C01 | H10 | 120.3° | 120.0° |
| C02 | C03 | C04 | H6 | 18.4° | 55.0° |
| C02 | C03 | H7 | H8 | 119.6° | 120.0° |
| C03 | C02 | H9 | H10 | 119.2° | 120.0° |
| C03 | C02 | C01 | H11 | 180.0° | 60.1° |
| C03 | C02 | C01 | H12 | 60.0° | 180.0° |
| C03 | C02 | C01 | H13 | 60.0° | 60.0° |
| C01 | C02 | C03 | H7 | 41.6° | 60.0° |
| C01 | C02 | C03 | H8 | 78.2° | 60.0° |
| C01 | C02 | H9 | H10 | 119.2° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H13 | 120.0° | 120.0° |
| C02 | C01 | H12 | H13 | 119.9° | 120.0° |
| H5 | N36 | C04 | H6 | 86.7° | 145.0° |
| H6 | C04 | C03 | H7 | 138.5° | 175.0° |
| H6 | C04 | C03 | H8 | 101.7° | 65.0° |
| H6 | C04 | C05 | H14 | 133.0° | 65.0° |
| H6 | C04 | C05 | H15 | 14.8° | 175.0° |
| H7 | C03 | C02 | H9 | 161.8° | 180.0° |
| H7 | C03 | C02 | H10 | 78.7° | 60.0° |
| H8 | C03 | C02 | H9 | 42.1° | 60.0° |
| H8 | C03 | C02 | H10 | 161.5° | 180.0° |
| H9 | C02 | C01 | H11 | 59.7° | 60.0° |
| H9 | C02 | C01 | H12 | 179.8° | 60.0° |
| H9 | C02 | C01 | H13 | 60.3° | 180.0° |
| H10 | C02 | C01 | H11 | 59.7° | 179.9° |
| H10 | C02 | C01 | H12 | 60.3° | 60.0° |
| H10 | C02 | C01 | H13 | 179.7° | 60.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.1° |
| H14 | C05 | C06 | H16 | 69.6° | NaN° |
| H14 | C05 | C06 | H17 | 49.3° | 60.0° |
| H15 | C05 | C06 | H16 | 172.2° | 60.0° |
| H15 | C05 | C06 | H17 | 68.9° | 180.0° |
| H16 | C06 | C07 | H18 | 60.8° | 175.0° |
| H17 | C06 | C07 | H18 | 179.7° | 65.0° |
| H18 | C07 | C08 | H19 | 122.1° | 175.0° |
| H18 | C07 | C08 | H20 | 117.0° | 64.9° |
| H18 | C07 | N15 | H26 | 152.4° | 145.0° |
| H21 | C14 | C13 | H22 | 0.3° | 0.1° |
| H22 | C13 | C12 | H23 | 0.4° | 0.0° |
| H23 | C12 | C11 | H24 | 0.0° | 0.0° |
| H24 | C11 | C10 | H25 | 0.4° | 0.2° |
| H27 | C18 | C33 | H28 | 155.2° | 60.0° |
| H27 | C18 | N19 | H35 | 116.7° | 145.1° |
| H28 | C33 | C35 | H29 | 63.4° | 60.0° |
| H28 | C33 | C35 | H30 | 176.6° | 59.9° |
| H28 | C33 | C35 | H31 | 56.6° | 180.0° |
| H28 | C33 | C34 | H32 | 61.1° | 59.9° |
| H28 | C33 | C34 | H33 | 178.8° | 60.0° |
| H28 | C33 | C34 | H34 | 58.8° | 180.0° |
| H29 | C35 | H30 | H31 | 120.0° | 120.0° |
| H32 | C34 | H33 | H34 | 120.0° | 120.0° |
| H36 | C23 | H37 | H38 | 120.0° | 120.0° |
| H41 | C29 | C31 | H42 | 62.4° | NaN° |
| H41 | C29 | C31 | H43 | 57.6° | 60.0° |
| H41 | C29 | C31 | H44 | 177.6° | 60.0° |
| H41 | C29 | C30 | H45 | 61.1° | 60.0° |
| H41 | C29 | C30 | H46 | 58.9° | 60.1° |
| H41 | C29 | C30 | H47 | 179.0° | 180.0° |
| H42 | C31 | H43 | H44 | 120.0° | 120.0° |
| H45 | C30 | H46 | H47 | 120.0° | 119.9° |
