A1DEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.38Å | |
| C03 | C02 | doub | 1.40Å | 1.44Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.37Å | Aromatic |
| C07 | O06 | sing | 1.43Å | 1.40Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.54Å | 1.67Å | |
| C10 | C09 | sing | 1.55Å | 1.39Å | |
| C11 | C10 | sing | 1.55Å | 1.67Å | |
| N12 | C11 | sing | 1.48Å | 1.57Å | |
| C13 | N12 | sing | 1.48Å | 1.61Å | |
| C14 | C13 | sing | 1.54Å | 1.27Å | |
| F15 | C14 | sing | 1.40Å | 1.45Å | |
| C16 | C14 | sing | 1.55Å | 1.59Å | |
| O06 | C05 | sing | 1.35Å | 1.40Å | |
| N17 | C05 | sing | 1.33Å | 1.37Å | Aromatic |
| C18 | N17 | doub | 1.33Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.48Å | |
| C20 | N19 | sing | 1.47Å | 1.59Å | |
| C21 | C20 | sing | 1.54Å | 1.53Å | |
| N22 | C21 | sing | 1.49Å | 1.29Å | |
| C24 | C23 | sing | 1.51Å | 1.56Å | |
| C25 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| N26 | C25 | sing | 1.37Å | 1.32Å | Aromatic |
| C27 | N26 | sing | 1.46Å | 1.46Å | |
| C28 | N26 | sing | 1.35Å | 1.36Å | Aromatic |
| N29 | C28 | doub | 1.30Å | 1.35Å | Aromatic |
| C23 | N22 | sing | 1.47Å | 1.37Å | |
| C30 | N22 | sing | 1.49Å | 1.35Å | |
| C32 | C31 | sing | 1.54Å | 1.40Å | |
| C31 | C30 | sing | 1.55Å | 1.45Å | |
| C33 | C30 | sing | 1.54Å | 1.55Å | |
| N04 | C03 | sing | 1.34Å | 1.38Å | Aromatic |
| C34 | C03 | sing | 1.42Å | 1.34Å | Aromatic |
| C35 | C34 | doub | 1.40Å | 1.43Å | Aromatic |
| N36 | C35 | sing | 1.31Å | 1.35Å | Aromatic |
| C37 | N36 | doub | 1.33Å | 1.34Å | Aromatic |
| C38 | C37 | sing | 1.48Å | 1.54Å | |
| C39 | C38 | doub | 1.41Å | 1.41Å | Aromatic |
| C42 | C41 | trip | 1.17Å | 1.18Å | |
| C41 | C40 | sing | 1.43Å | 1.53Å | |
| C43 | C40 | doub | 1.39Å | 1.38Å | Aromatic |
| F44 | C43 | sing | 1.35Å | 1.36Å | |
| C45 | C43 | sing | 1.39Å | 1.40Å | Aromatic |
| C46 | C45 | doub | 1.36Å | 1.39Å | Aromatic |
| C40 | C39 | sing | 1.41Å | 1.42Å | Aromatic |
| C47 | C39 | sing | 1.41Å | 1.39Å | Aromatic |
| C48 | C47 | doub | 1.41Å | 1.44Å | Aromatic |
| C49 | C48 | sing | 1.38Å | 1.39Å | Aromatic |
| O50 | C49 | sing | 1.36Å | 1.40Å | |
| C51 | C49 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C37 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | N12 | sing | 1.48Å | 1.46Å | |
| C08 | C16 | sing | 1.54Å | 1.38Å | |
| C18 | C34 | sing | 1.42Å | 1.41Å | Aromatic |
| N19 | C33 | sing | 1.47Å | 1.52Å | |
| C21 | C32 | sing | 1.55Å | 1.67Å | |
| C24 | N29 | sing | 1.34Å | 1.33Å | Aromatic |
| C38 | C51 | sing | 1.38Å | 1.40Å | Aromatic |
| C46 | C47 | sing | 1.41Å | 1.42Å | Aromatic |
| C07 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C09 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C33 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C35 | H33 | sing | 1.08Å | 1.08Å | |
| C42 | H34 | sing | 1.05Å | 1.06Å | |
| C45 | H35 | sing | 1.08Å | 1.08Å | |
| C46 | H36 | sing | 1.08Å | 1.08Å | |
| C48 | H37 | sing | 1.08Å | 1.08Å | |
| C51 | H39 | sing | 1.08Å | 1.08Å | |
| O50 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 116.5° | 120.8° |
| F01 | C02 | C37 | 124.5° | 120.8° |
| C02 | C03 | N04 | 119.9° | 122.8° |
| C02 | C03 | C34 | 118.4° | 118.2° |
| C03 | C02 | C37 | 118.9° | 118.4° |
| N04 | C05 | O06 | 119.6° | 118.6° |
| N04 | C05 | N17 | 121.4° | 122.8° |
| C05 | N04 | C03 | 118.2° | 120.2° |
| O06 | C07 | C08 | 104.7° | 109.5° |
| C07 | O06 | C05 | 113.8° | 117.0° |
| O06 | C07 | H1 | 110.6° | 109.5° |
| O06 | C07 | H2 | 110.6° | 109.4° |
| C07 | C08 | C09 | 109.8° | 110.9° |
| C07 | C08 | N12 | 110.7° | 110.9° |
| C07 | C08 | C16 | 111.6° | 110.8° |
| C08 | C07 | H1 | 110.7° | 109.5° |
| C08 | C07 | H2 | 110.6° | 109.4° |
| C08 | C09 | C10 | 104.8° | 103.0° |
| C09 | C08 | N12 | 107.1° | 107.2° |
| C09 | C08 | C16 | 110.8° | 109.7° |
| C08 | C09 | H3 | 110.6° | 110.8° |
| C08 | C09 | H4 | 110.6° | 110.7° |
| C09 | C10 | C11 | 105.3° | 101.6° |
| C10 | C09 | H3 | 110.6° | 110.7° |
| C10 | C09 | H4 | 110.7° | 110.9° |
| C09 | C10 | H5 | 110.5° | 111.0° |
| C09 | C10 | H6 | 110.5° | 111.0° |
| C10 | C11 | N12 | 105.3° | 104.9° |
| C11 | C10 | H5 | 110.5° | 111.0° |
| C11 | C10 | H6 | 110.5° | 111.0° |
| C10 | C11 | H7 | 110.5° | 110.3° |
| C10 | C11 | H8 | 110.5° | 110.4° |
| C11 | N12 | C13 | 135.8° | 109.7° |
| C11 | N12 | C08 | 106.0° | 108.4° |
| N12 | C11 | H7 | 110.5° | 110.4° |
| N12 | C11 | H8 | 110.5° | 110.5° |
| N12 | C13 | C14 | 102.7° | 105.1° |
| C13 | N12 | C08 | 103.9° | 108.3° |
| N12 | C13 | H10 | 111.1° | 110.4° |
| N12 | C13 | H11 | 111.1° | 110.4° |
| C13 | C14 | F15 | 108.8° | 111.0° |
| C13 | C14 | C16 | 105.1° | 102.0° |
| C14 | C13 | H10 | 111.1° | 109.2° |
| C14 | C13 | H11 | 111.1° | 111.2° |
| C13 | C14 | H12 | 114.1° | 111.0° |
| F15 | C14 | C16 | 108.6° | 110.0° |
| F15 | C14 | H12 | 111.0° | 110.9° |
| C14 | C16 | C08 | 105.6° | 103.2° |
| C16 | C14 | H12 | 109.0° | 111.7° |
| C14 | C16 | H13 | 110.4° | 110.7° |
| C14 | C16 | H14 | 110.4° | 110.6° |
| O06 | C05 | N17 | 119.0° | 118.6° |
| C05 | N17 | C18 | 118.9° | 121.6° |
| N17 | C18 | N19 | 114.1° | 120.9° |
| N17 | C18 | C34 | 121.6° | 118.1° |
| C18 | N19 | C20 | 123.4° | 111.0° |
| N19 | C18 | C34 | 123.9° | 120.9° |
| C18 | N19 | C33 | 121.7° | 111.0° |
| N19 | C20 | C21 | 106.9° | 109.0° |
| C20 | N19 | C33 | 113.0° | 111.6° |
| N19 | C20 | H15 | 110.1° | 109.5° |
| N19 | C20 | H16 | 110.1° | 109.5° |
| C20 | C21 | N22 | 111.3° | 106.9° |
| C20 | C21 | C32 | 108.4° | 107.6° |
| C21 | C20 | H15 | 110.1° | 109.6° |
| C21 | C20 | H16 | 110.1° | 109.7° |
| C20 | C21 | H17 | 111.0° | 112.3° |
| C21 | N22 | C23 | 111.5° | 111.0° |
| C21 | N22 | C30 | 110.8° | 102.9° |
| N22 | C21 | C32 | 101.0° | 104.0° |
| N22 | C21 | H17 | 115.3° | 113.0° |
| C23 | C24 | C25 | 127.2° | 125.9° |
| C24 | C23 | N22 | 114.5° | 109.4° |
| C23 | C24 | N29 | 125.5° | 126.0° |
| C24 | C23 | H19 | 108.2° | 109.4° |
| C24 | C23 | H20 | 108.2° | 109.5° |
| C24 | C25 | N26 | 108.0° | 106.8° |
| C25 | C24 | N29 | 107.3° | 108.0° |
| C24 | C25 | H21 | 126.0° | 126.6° |
| C25 | N26 | C27 | 126.5° | 126.4° |
| C25 | N26 | C28 | 108.4° | 107.2° |
| N26 | C25 | H21 | 126.0° | 126.7° |
| C27 | N26 | C28 | 125.1° | 126.4° |
| N26 | C27 | H22 | 109.5° | 109.5° |
| N26 | C27 | H23 | 109.5° | 109.5° |
| N26 | C27 | H24 | 109.4° | 109.5° |
| N26 | C28 | N29 | 107.8° | 108.7° |
| N26 | C28 | H25 | 126.1° | 125.7° |
| C28 | N29 | C24 | 108.4° | 109.2° |
| N29 | C28 | H25 | 126.1° | 125.6° |
| C23 | N22 | C30 | 112.8° | 111.0° |
| N22 | C23 | H19 | 108.2° | 109.5° |
| N22 | C23 | H20 | 108.2° | 109.5° |
| N22 | C30 | C31 | 100.8° | 104.0° |
| N22 | C30 | C33 | 111.6° | 106.9° |
| N22 | C30 | H26 | 113.4° | 112.4° |
| C32 | C31 | C30 | 112.1° | 104.7° |
| C31 | C32 | C21 | 96.9° | 104.7° |
| C32 | C31 | H27 | 108.8° | 110.4° |
| C32 | C31 | H28 | 108.8° | 110.5° |
| C31 | C32 | H29 | 112.5° | 110.4° |
| C31 | C32 | H30 | 112.5° | 110.4° |
| C31 | C30 | C33 | 108.8° | 107.7° |
| C31 | C30 | H26 | 111.7° | 112.4° |
| C30 | C31 | H27 | 108.8° | 110.4° |
| C30 | C31 | H28 | 108.8° | 110.4° |
| C30 | C33 | N19 | 106.6° | 109.0° |
| C33 | C30 | H26 | 110.2° | 112.8° |
| C30 | C33 | H31 | 110.2° | 109.5° |
| C30 | C33 | H32 | 110.2° | 109.6° |
| N04 | C03 | C34 | 121.7° | 119.0° |
| C03 | C34 | C35 | 119.8° | 119.2° |
| C03 | C34 | C18 | 118.1° | 118.2° |
| C34 | C35 | N36 | 121.9° | 120.2° |
| C35 | C34 | C18 | 122.1° | 122.6° |
| C34 | C35 | H33 | 119.1° | 119.9° |
| C35 | N36 | C37 | 119.0° | 122.6° |
| N36 | C35 | H33 | 119.1° | 119.9° |
| N36 | C37 | C38 | 125.6° | 119.3° |
| N36 | C37 | C02 | 121.9° | 121.4° |
| C37 | C38 | C39 | 125.3° | 120.3° |
| C38 | C37 | C02 | 112.0° | 119.3° |
| C37 | C38 | C51 | 113.2° | 120.2° |
| C38 | C39 | C40 | 122.6° | 121.1° |
| C38 | C39 | C47 | 118.6° | 119.6° |
| C39 | C38 | C51 | 120.9° | 119.5° |
| C42 | C41 | C40 | 178.1° | 180.0° |
| C41 | C42 | H34 | 180.0° | 180.0° |
| C41 | C40 | C43 | 114.9° | 120.3° |
| C41 | C40 | C39 | 126.0° | 120.4° |
| C40 | C43 | F44 | 118.9° | 119.7° |
| C40 | C43 | C45 | 122.3° | 120.5° |
| C43 | C40 | C39 | 119.1° | 119.3° |
| F44 | C43 | C45 | 118.8° | 119.7° |
| C43 | C45 | C46 | 119.2° | 121.1° |
| C43 | C45 | H35 | 120.4° | 119.4° |
| C45 | C46 | C47 | 119.4° | 120.1° |
| C46 | C45 | H35 | 120.4° | 119.4° |
| C45 | C46 | H36 | 120.3° | 119.9° |
| C40 | C39 | C47 | 118.7° | 119.3° |
| C39 | C47 | C48 | 121.1° | 119.5° |
| C39 | C47 | C46 | 121.2° | 119.6° |
| C47 | C48 | C49 | 118.5° | 119.9° |
| C48 | C47 | C46 | 117.6° | 120.9° |
| C47 | C48 | H37 | 120.8° | 120.0° |
| C48 | C49 | O50 | 121.8° | 119.6° |
| C48 | C49 | C51 | 120.8° | 120.8° |
| C49 | C48 | H37 | 120.8° | 120.1° |
| O50 | C49 | C51 | 117.4° | 119.6° |
| C49 | O50 | H38 | 109.5° | 114.0° |
| C49 | C51 | C38 | 119.9° | 120.6° |
| C49 | C51 | H39 | 120.1° | 119.7° |
| N12 | C08 | C16 | 106.8° | 107.3° |
| C08 | C16 | H13 | 110.4° | 110.7° |
| C08 | C16 | H14 | 110.4° | 110.6° |
| N19 | C33 | H31 | 110.1° | 109.6° |
| N19 | C33 | H32 | 110.2° | 109.6° |
| C32 | C21 | H17 | 109.2° | 112.4° |
| C21 | C32 | H29 | 112.5° | 110.3° |
| C21 | C32 | H30 | 112.5° | 110.4° |
| C38 | C51 | H39 | 120.0° | 119.7° |
| C47 | C46 | H36 | 120.3° | 119.9° |
| H1 | C07 | H2 | 109.5° | 109.5° |
| H3 | C09 | H4 | 109.5° | 110.6° |
| H5 | C10 | H6 | 109.5° | 110.9° |
| H7 | C11 | H8 | 109.5° | 110.3° |
| H10 | C13 | H11 | 109.5° | 110.4° |
| H13 | C16 | H14 | 109.5° | 110.8° |
| H15 | C20 | H16 | 109.5° | 109.6° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H22 | C27 | H23 | 109.4° | 109.5° |
| H22 | C27 | H24 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.4° |
| H27 | C31 | H28 | 109.5° | 110.4° |
| H29 | C32 | H30 | 109.5° | 110.5° |
| H31 | C33 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C37 | 175.8° | 179.7° |
| F01 | C02 | C03 | N04 | 3.0° | 0.0° |
| F01 | C02 | C03 | C34 | 177.5° | 180.0° |
| F01 | C02 | C37 | N36 | 180.0° | 179.8° |
| F01 | C02 | C37 | C38 | 7.5° | 0.0° |
| C02 | C03 | N04 | C05 | 178.7° | 180.0° |
| C02 | C03 | N04 | C34 | 179.4° | 180.0° |
| C02 | C03 | C34 | C35 | 0.6° | 0.0° |
| C03 | C02 | C37 | N36 | 4.5° | 0.5° |
| C03 | C02 | C37 | C38 | 177.1° | 179.7° |
| C02 | C03 | C34 | C18 | 178.3° | 180.0° |
| N04 | C05 | O06 | C07 | 160.6° | 0.1° |
| N04 | C05 | O06 | N17 | 179.9° | 179.9° |
| N04 | C05 | N17 | C18 | 1.3° | 0.1° |
| C05 | N04 | C03 | C34 | 0.7° | 0.0° |
| O06 | C07 | C08 | H1 | 119.2° | 120.0° |
| O06 | C07 | C08 | H2 | 119.2° | 120.0° |
| O06 | C07 | C08 | C09 | 165.3° | 61.0° |
| C07 | O06 | C05 | N17 | 19.4° | 180.0° |
| O06 | C07 | C08 | N12 | 76.7° | 180.0° |
| O06 | C07 | C08 | C16 | 42.0° | 61.0° |
| O06 | C07 | H1 | H2 | 122.2° | 120.0° |
| C07 | C08 | C09 | N12 | 120.2° | 121.1° |
| C07 | C08 | C09 | C16 | 123.7° | 122.7° |
| C07 | C08 | C09 | C10 | 86.1° | 98.4° |
| C07 | C08 | N12 | C11 | 101.3° | 121.7° |
| C07 | C08 | N12 | C13 | 111.7° | 119.3° |
| C07 | C08 | C16 | C14 | 132.7° | 142.2° |
| C08 | C07 | O06 | C05 | 162.4° | 180.0° |
| C07 | C08 | N12 | C16 | 121.6° | 121.1° |
| C08 | C07 | H1 | H2 | 122.2° | 120.0° |
| C07 | C08 | C09 | H3 | 154.7° | 143.1° |
| C07 | C08 | C09 | H4 | 33.2° | 20.1° |
| C07 | C08 | C16 | H13 | 107.9° | 23.8° |
| C07 | C08 | C16 | H14 | 13.3° | 99.4° |
| C08 | C09 | C10 | H3 | 119.2° | 118.4° |
| C08 | C09 | C10 | H4 | 119.2° | 118.4° |
| C08 | C09 | C10 | C11 | 32.3° | 35.9° |
| C09 | C08 | N12 | C11 | 18.3° | 0.5° |
| C09 | C08 | N12 | C13 | 128.7° | 119.6° |
| C09 | C08 | C16 | C14 | 104.7° | 95.0° |
| C09 | C08 | N12 | C16 | 118.8° | 117.8° |
| C09 | C08 | C07 | H1 | 46.0° | 178.9° |
| C09 | C08 | C07 | H2 | 75.5° | 58.9° |
| C08 | C09 | H3 | H4 | 122.2° | 123.1° |
| C08 | C09 | C10 | H5 | 151.6° | 153.9° |
| C08 | C09 | C10 | H6 | 87.1° | 82.3° |
| C09 | C08 | C16 | H13 | 14.7° | 146.5° |
| C09 | C08 | C16 | H14 | 135.9° | 23.3° |
| C09 | C10 | C11 | H5 | 119.3° | 118.1° |
| C09 | C10 | C11 | H6 | 119.3° | 118.1° |
| C09 | C10 | C11 | N12 | 22.3° | 37.1° |
| C10 | C09 | C08 | N12 | 34.1° | 22.7° |
| C10 | C09 | C08 | C16 | 150.2° | 138.9° |
| C10 | C09 | H3 | H4 | 122.2° | 123.3° |
| C09 | C10 | H5 | H6 | 121.9° | 123.8° |
| C09 | C10 | C11 | H7 | 97.0° | 81.8° |
| C09 | C10 | C11 | H8 | 141.6° | 156.1° |
| C10 | C11 | N12 | H7 | 119.3° | 118.8° |
| C10 | C11 | N12 | H8 | 119.3° | 118.9° |
| C10 | C11 | N12 | C13 | 131.0° | 142.0° |
| C10 | C11 | N12 | C08 | 0.2° | 23.8° |
| C11 | C10 | C09 | H3 | 86.9° | 82.6° |
| C11 | C10 | C09 | H4 | 151.5° | 154.3° |
| C11 | C10 | H5 | H6 | 121.9° | 123.9° |
| C10 | C11 | H7 | H8 | 121.9° | 122.2° |
| C11 | N12 | C13 | C08 | 131.4° | 118.2° |
| C11 | N12 | C13 | C14 | 98.3° | 93.9° |
| C11 | N12 | C08 | C16 | 137.1° | 117.3° |
| N12 | C11 | C10 | H5 | 141.7° | 155.1° |
| N12 | C11 | C10 | H6 | 97.0° | 81.0° |
| N12 | C11 | H7 | H8 | 122.0° | 122.3° |
| C11 | N12 | C13 | H10 | 20.6° | 148.5° |
| C11 | N12 | C13 | H11 | 142.8° | 26.1° |
| N12 | C13 | C14 | H10 | 118.9° | 118.5° |
| N12 | C13 | C14 | H11 | 118.9° | 119.5° |
| N12 | C13 | C14 | F15 | 76.9° | 80.5° |
| N12 | C13 | C14 | C16 | 39.2° | 36.7° |
| C13 | N12 | C08 | C16 | 9.9° | 1.8° |
| C13 | N12 | C11 | H7 | 11.6° | 23.1° |
| C13 | N12 | C11 | H8 | 109.7° | 99.1° |
| N12 | C13 | H10 | H11 | 123.1° | 122.4° |
| N12 | C13 | C14 | H12 | 158.5° | 155.8° |
| C13 | C14 | F15 | C16 | 113.8° | 112.1° |
| C13 | C14 | F15 | H12 | 126.3° | 123.8° |
| C13 | C14 | C16 | H12 | 122.7° | 118.6° |
| C14 | C13 | N12 | C08 | 33.1° | 24.3° |
| C13 | C14 | C16 | C08 | 35.4° | 34.8° |
| C14 | C13 | H10 | H11 | 123.1° | 122.6° |
| C13 | C14 | C16 | H13 | 154.7° | 83.7° |
| C13 | C14 | C16 | H14 | 84.0° | 153.1° |
| F15 | C14 | C16 | H12 | 121.0° | 123.6° |
| F15 | C14 | C16 | C08 | 80.9° | 83.1° |
| F15 | C14 | C13 | H10 | 42.0° | 161.1° |
| F15 | C14 | C13 | H11 | 164.1° | 39.0° |
| F15 | C14 | C16 | H13 | 38.5° | 158.5° |
| F15 | C14 | C16 | H14 | 159.8° | 35.3° |
| C14 | C16 | C08 | N12 | 11.6° | 21.1° |
| C14 | C16 | C08 | H13 | 119.4° | 118.4° |
| C14 | C16 | C08 | H14 | 119.4° | 118.3° |
| C16 | C14 | C13 | H10 | 158.1° | 81.8° |
| C16 | C14 | C13 | H11 | 79.8° | 156.1° |
| C14 | C16 | H13 | H14 | 121.8° | 123.1° |
| O06 | C05 | N17 | C18 | 178.7° | 180.0° |
| O06 | C05 | N04 | C03 | 179.3° | 180.0° |
| C05 | O06 | C07 | H1 | 78.3° | 59.9° |
| C05 | O06 | C07 | H2 | 43.2° | 60.0° |
| C05 | N17 | C18 | N19 | 175.2° | 180.0° |
| N17 | C05 | N04 | C03 | 0.8° | 0.1° |
| C05 | N17 | C18 | C34 | 1.8° | 0.0° |
| N17 | C18 | N19 | C34 | 173.2° | 180.0° |
| N17 | C18 | N19 | C20 | 135.2° | 62.4° |
| N17 | C18 | C34 | C03 | 1.7° | 0.0° |
| N17 | C18 | C34 | C35 | 179.3° | 180.0° |
| N17 | C18 | N19 | C33 | 28.4° | 62.3° |
| C18 | N19 | C20 | C33 | 164.9° | 124.4° |
| C18 | N19 | C20 | C21 | 120.3° | 69.1° |
| C18 | N19 | C33 | C30 | 121.0° | 69.1° |
| N19 | C18 | C34 | C03 | 174.4° | 180.0° |
| N19 | C18 | C34 | C35 | 7.9° | 0.0° |
| C18 | N19 | C20 | H15 | 0.7° | 171.1° |
| C18 | N19 | C20 | H16 | 120.1° | 50.9° |
| C18 | N19 | C33 | H31 | 1.4° | 50.8° |
| C18 | N19 | C33 | H32 | 119.5° | 171.0° |
| N19 | C20 | C21 | H15 | 119.6° | 119.8° |
| N19 | C20 | C21 | H16 | 119.6° | 119.9° |
| N19 | C20 | C21 | N22 | 56.4° | 63.6° |
| C20 | N19 | C33 | C30 | 44.2° | 55.3° |
| C20 | N19 | C18 | C34 | 38.0° | 117.6° |
| N19 | C20 | C21 | C32 | 53.9° | 47.6° |
| N19 | C20 | H15 | H16 | 121.2° | 120.2° |
| N19 | C20 | C21 | H17 | 173.8° | 171.9° |
| C20 | N19 | C33 | H31 | 163.7° | 175.2° |
| C20 | N19 | C33 | H32 | 75.4° | 64.6° |
| C20 | C21 | N22 | C32 | 114.9° | 113.7° |
| C20 | C21 | N22 | H17 | 127.5° | 124.1° |
| C20 | C21 | N22 | C23 | 161.5° | 170.2° |
| C20 | C21 | N22 | C30 | 72.0° | 70.9° |
| C20 | C21 | C32 | C31 | 93.3° | 87.3° |
| C21 | C20 | N19 | C33 | 44.6° | 55.3° |
| C20 | C21 | C32 | H17 | 121.0° | 124.2° |
| C21 | C20 | H15 | H16 | 121.2° | 120.4° |
| C20 | C21 | C32 | H29 | 148.9° | 31.5° |
| C20 | C21 | C32 | H30 | 24.6° | 153.9° |
| C21 | N22 | C23 | C24 | 170.1° | 76.1° |
| C21 | N22 | C23 | C30 | 125.5° | 113.8° |
| N22 | C21 | C32 | C31 | 23.8° | 25.9° |
| C21 | N22 | C30 | C31 | 43.6° | 42.8° |
| C21 | N22 | C30 | C33 | 71.8° | 70.9° |
| N22 | C21 | C32 | H17 | 121.9° | 122.6° |
| N22 | C21 | C20 | H15 | 175.9° | 56.2° |
| N22 | C21 | C20 | H16 | 63.3° | 176.5° |
| C21 | N22 | C23 | H19 | 49.4° | 43.8° |
| C21 | N22 | C23 | H20 | 69.1° | 163.9° |
| C21 | N22 | C30 | H26 | 163.1° | 164.7° |
| N22 | C21 | C32 | H29 | 94.1° | 144.7° |
| N22 | C21 | C32 | H30 | 141.7° | 92.9° |
| C23 | C24 | C25 | N29 | 179.1° | 179.7° |
| C23 | C24 | C25 | N26 | 179.5° | 179.9° |
| C23 | C24 | N29 | C28 | 179.3° | 179.9° |
| C24 | C23 | N22 | H19 | 120.7° | 119.9° |
| C24 | C23 | N22 | H20 | 120.7° | 120.0° |
| C24 | C23 | N22 | C30 | 64.4° | 170.1° |
| C24 | C23 | H19 | H20 | 117.7° | 120.0° |
| C23 | C24 | C25 | H21 | 0.5° | 0.0° |
| C24 | C25 | N26 | H21 | 180.0° | 179.9° |
| C24 | C25 | N26 | C27 | 179.9° | 180.0° |
| C24 | C25 | N26 | C28 | 0.4° | 0.0° |
| C25 | C24 | N29 | C28 | 0.2° | 0.4° |
| C25 | C24 | C23 | N22 | 94.3° | 95.3° |
| C25 | C24 | C23 | H19 | 26.4° | 144.8° |
| C25 | C24 | C23 | H20 | 144.9° | 24.7° |
| C25 | N26 | C27 | C28 | 179.7° | 180.0° |
| C25 | N26 | C28 | N29 | 0.3° | 0.3° |
| N26 | C25 | C24 | N29 | 0.4° | 0.2° |
| C25 | N26 | C27 | H22 | 180.0° | 90.0° |
| C25 | N26 | C27 | H23 | 60.0° | 30.0° |
| C25 | N26 | C27 | H24 | 60.0° | 150.0° |
| C25 | N26 | C28 | H25 | 179.8° | 179.9° |
| C27 | N26 | C28 | N29 | 180.0° | 179.7° |
| C27 | N26 | C25 | H21 | 0.1° | 0.1° |
| N26 | C27 | H22 | H23 | 120.0° | 120.0° |
| N26 | C27 | H22 | H24 | 120.0° | 120.0° |
| N26 | C27 | H23 | H24 | 120.0° | 120.0° |
| C27 | N26 | C28 | H25 | 0.0° | 0.1° |
| N26 | C28 | N29 | H25 | 180.0° | 179.8° |
| N26 | C28 | N29 | C24 | 0.0° | 0.4° |
| C28 | N26 | C25 | H21 | 179.6° | 180.0° |
| C28 | N26 | C27 | H22 | 0.3° | 90.0° |
| C28 | N26 | C27 | H23 | 119.7° | 150.0° |
| C28 | N26 | C27 | H24 | 120.3° | 30.0° |
| C23 | N22 | C30 | C31 | 82.2° | 76.0° |
| C23 | N22 | C30 | C33 | 162.4° | 170.3° |
| C23 | N22 | C21 | C32 | 83.6° | 76.0° |
| N22 | C23 | C24 | N29 | 86.7° | 85.0° |
| C23 | N22 | C21 | H17 | 33.9° | 46.2° |
| N22 | C23 | H19 | H20 | 117.7° | 120.1° |
| C23 | N22 | C30 | H26 | 37.3° | 45.9° |
| N22 | C30 | C31 | C32 | 23.7° | 26.0° |
| N22 | C30 | C31 | C33 | 117.4° | 113.2° |
| N22 | C30 | C31 | H26 | 120.7° | 121.9° |
| N22 | C30 | C33 | H26 | 126.9° | 124.1° |
| N22 | C30 | C33 | N19 | 55.5° | 63.7° |
| C30 | N22 | C21 | C32 | 42.9° | 42.8° |
| C30 | N22 | C21 | H17 | 160.5° | 165.0° |
| C30 | N22 | C23 | H19 | 174.9° | 70.0° |
| C30 | N22 | C23 | H20 | 56.3° | 50.1° |
| N22 | C30 | C31 | H27 | 144.1° | 92.9° |
| N22 | C30 | C31 | H28 | 96.7° | 144.9° |
| N22 | C30 | C33 | H31 | 175.0° | 176.5° |
| N22 | C30 | C33 | H32 | 64.1° | 56.3° |
| C32 | C31 | C30 | H27 | 120.4° | 118.8° |
| C32 | C31 | C30 | H28 | 120.4° | 118.9° |
| C32 | C31 | C30 | C33 | 93.7° | 87.3° |
| C31 | C32 | C21 | H29 | 117.9° | 118.8° |
| C31 | C32 | C21 | H30 | 117.9° | 118.8° |
| C31 | C32 | C21 | H17 | 145.7° | 148.5° |
| C32 | C31 | C30 | H26 | 144.4° | 147.9° |
| C32 | C31 | H27 | H28 | 118.8° | 122.4° |
| C31 | C32 | H29 | H30 | 125.9° | 122.4° |
| C31 | C30 | C33 | H26 | 122.8° | 124.6° |
| C31 | C30 | C33 | N19 | 54.8° | 47.6° |
| C30 | C31 | C32 | C21 | 0.6° | 0.0° |
| C30 | C31 | H27 | H28 | 118.8° | 122.3° |
| C30 | C31 | C32 | H29 | 118.5° | 118.8° |
| C30 | C31 | C32 | H30 | 117.3° | 118.8° |
| C31 | C30 | C33 | H31 | 64.7° | 72.2° |
| C31 | C30 | C33 | H32 | 174.4° | 167.6° |
| C30 | C33 | N19 | H31 | 119.6° | 119.8° |
| C30 | C33 | N19 | H32 | 119.6° | 119.9° |
| C33 | C30 | C31 | H27 | 26.7° | 153.9° |
| C33 | C30 | C31 | H28 | 145.9° | 31.6° |
| C30 | C33 | H31 | H32 | 121.3° | 120.2° |
| N04 | C03 | C34 | C35 | 178.8° | 180.0° |
| N04 | C03 | C02 | C37 | 178.8° | 179.7° |
| N04 | C03 | C34 | C18 | 1.1° | 0.0° |
| C03 | C34 | C35 | C18 | 177.6° | 180.0° |
| C03 | C34 | C35 | N36 | 0.4° | 0.0° |
| C34 | C03 | C02 | C37 | 1.7° | 0.3° |
| C03 | C34 | C35 | H33 | 179.6° | 180.0° |
| C34 | C35 | N36 | H33 | 180.0° | 180.0° |
| C34 | C35 | N36 | C37 | 2.3° | 0.2° |
| C35 | N36 | C37 | C38 | 176.2° | 179.7° |
| C35 | N36 | C37 | C02 | 4.8° | 0.5° |
| N36 | C35 | C34 | C18 | 178.0° | 180.0° |
| N36 | C37 | C38 | C02 | 172.2° | 179.8° |
| N36 | C37 | C38 | C39 | 118.9° | 87.8° |
| N36 | C37 | C38 | C51 | 69.9° | 92.6° |
| C37 | N36 | C35 | H33 | 177.7° | 179.8° |
| C37 | C38 | C39 | C51 | 170.6° | 179.6° |
| C37 | C38 | C39 | C40 | 9.1° | 0.1° |
| C37 | C38 | C39 | C47 | 173.4° | 180.0° |
| C37 | C38 | C51 | C49 | 175.0° | 179.7° |
| C37 | C38 | C51 | H39 | 5.0° | 0.1° |
| C38 | C39 | C40 | C41 | 2.0° | 0.1° |
| C38 | C39 | C40 | C43 | 178.9° | 180.0° |
| C38 | C39 | C40 | C47 | 177.5° | 179.9° |
| C38 | C39 | C47 | C48 | 0.8° | 0.0° |
| C39 | C38 | C51 | C49 | 3.4° | 0.7° |
| C39 | C38 | C37 | C02 | 68.9° | 92.4° |
| C38 | C39 | C47 | C46 | 178.4° | 180.0° |
| C39 | C38 | C51 | H39 | 176.6° | 179.7° |
| C42 | C41 | C40 | C43 | 160.4° | 162.3° |
| C42 | C41 | C40 | C39 | 18.8° | 17.6° |
| C41 | C40 | C43 | C39 | 179.3° | 179.9° |
| C41 | C40 | C43 | F44 | 0.5° | 0.1° |
| C41 | C40 | C43 | C45 | 179.6° | 180.0° |
| C41 | C40 | C39 | C47 | 179.5° | 180.0° |
| C40 | C41 | C42 | H34 | 99.5° | 129.2° |
| C40 | C43 | F44 | C45 | 179.1° | 179.9° |
| C40 | C43 | C45 | C46 | 0.3° | 0.0° |
| C43 | C40 | C39 | C47 | 1.4° | 0.1° |
| C40 | C43 | C45 | H35 | 179.6° | 179.9° |
| F44 | C43 | C45 | C46 | 179.4° | 179.9° |
| F44 | C43 | C40 | C39 | 179.8° | 180.0° |
| F44 | C43 | C45 | H35 | 0.6° | 0.0° |
| C43 | C45 | C46 | H35 | 180.0° | 179.9° |
| C45 | C43 | C40 | C39 | 1.1° | 0.1° |
| C43 | C45 | C46 | C47 | 0.3° | 0.0° |
| C43 | C45 | C46 | H36 | 179.7° | 180.0° |
| C45 | C46 | C47 | C39 | 0.0° | 0.0° |
| C45 | C46 | C47 | C48 | 179.3° | 180.0° |
| C45 | C46 | C47 | H36 | 180.0° | 180.0° |
| C40 | C39 | C47 | C48 | 178.5° | 180.0° |
| C40 | C39 | C38 | C51 | 179.6° | 179.7° |
| C40 | C39 | C47 | C46 | 0.8° | 0.1° |
| C39 | C47 | C48 | C46 | 179.3° | 180.0° |
| C39 | C47 | C48 | C49 | 0.6° | 0.0° |
| C47 | C39 | C38 | C51 | 2.8° | 0.4° |
| C39 | C47 | C46 | H36 | 180.0° | 180.0° |
| C39 | C47 | C48 | H37 | 179.4° | 179.9° |
| C47 | C48 | C49 | H37 | 180.0° | 179.9° |
| C47 | C48 | C49 | O50 | 179.6° | 180.0° |
| C47 | C48 | C49 | C51 | 0.1° | 0.3° |
| C48 | C47 | C46 | H36 | 0.7° | 0.0° |
| C48 | C49 | O50 | C51 | 179.5° | 179.7° |
| C48 | C49 | C51 | C38 | 1.9° | 0.7° |
| C49 | C48 | C47 | C46 | 179.9° | 180.0° |
| C48 | C49 | C51 | H39 | 178.1° | 179.7° |
| C48 | C49 | O50 | H38 | 180.0° | 89.9° |
| O50 | C49 | C51 | C38 | 177.6° | 179.6° |
| O50 | C49 | C48 | H37 | 0.4° | 0.1° |
| O50 | C49 | C51 | H39 | 2.4° | 0.0° |
| C49 | C51 | C38 | H39 | 180.0° | 179.6° |
| C51 | C49 | C48 | H37 | 179.9° | 179.8° |
| C51 | C49 | O50 | H38 | 0.5° | 89.8° |
| C02 | C37 | C38 | C51 | 102.3° | 87.2° |
| N12 | C08 | C07 | H1 | 164.0° | 60.0° |
| N12 | C08 | C07 | H2 | 42.5° | 60.0° |
| N12 | C08 | C09 | H3 | 85.1° | 95.7° |
| N12 | C08 | C09 | H4 | 153.4° | 141.2° |
| C08 | N12 | C11 | H7 | 119.1° | 95.0° |
| C08 | N12 | C11 | H8 | 119.5° | 142.7° |
| C08 | N12 | C13 | H10 | 152.0° | 93.3° |
| C08 | N12 | C13 | H11 | 85.8° | 144.3° |
| N12 | C08 | C16 | H13 | 131.0° | 97.3° |
| N12 | C08 | C16 | H14 | 107.8° | 139.5° |
| C16 | C08 | C07 | H1 | 77.3° | 59.0° |
| C16 | C08 | C07 | H2 | 161.2° | 179.0° |
| C16 | C08 | C09 | H3 | 31.0° | 20.4° |
| C16 | C08 | C09 | H4 | 90.5° | 102.6° |
| C08 | C16 | C14 | H12 | 158.1° | 153.3° |
| C08 | C16 | H13 | H14 | 121.8° | 123.1° |
| C34 | C18 | N19 | C33 | 158.4° | 117.7° |
| C18 | C34 | C35 | H33 | 1.9° | 0.0° |
| C33 | N19 | C20 | H15 | 164.2° | 64.5° |
| C33 | N19 | C20 | H16 | 75.0° | 175.3° |
| N19 | C33 | C30 | H26 | 177.6° | 172.2° |
| N19 | C33 | H31 | H32 | 121.3° | 120.3° |
| C32 | C21 | C20 | H15 | 65.7° | 167.4° |
| C32 | C21 | C20 | H16 | 173.5° | 72.3° |
| C21 | C32 | C31 | H27 | 121.0° | 118.8° |
| C21 | C32 | C31 | H28 | 119.8° | 118.8° |
| C21 | C32 | H29 | H30 | 125.9° | 122.3° |
| N29 | C24 | C23 | H19 | 152.5° | 34.9° |
| N29 | C24 | C23 | H20 | 34.0° | 155.0° |
| N29 | C24 | C25 | H21 | 179.6° | 179.7° |
| C24 | N29 | C28 | H25 | 180.0° | 179.7° |
| C47 | C46 | C45 | H35 | 179.8° | 180.0° |
| C46 | C47 | C48 | H37 | 0.1° | 0.1° |
| H3 | C09 | C10 | H5 | 32.4° | 35.5° |
| H3 | C09 | C10 | H6 | 153.7° | 159.3° |
| H4 | C09 | C10 | H5 | 89.1° | 87.6° |
| H4 | C09 | C10 | H6 | 32.2° | 36.2° |
| H5 | C10 | C11 | H7 | 22.3° | 36.3° |
| H5 | C10 | C11 | H8 | 99.0° | 85.9° |
| H6 | C10 | C11 | H7 | 143.6° | 160.1° |
| H6 | C10 | C11 | H8 | 22.3° | 38.0° |
| H10 | C13 | C14 | H12 | 82.5° | 37.3° |
| H11 | C13 | C14 | H12 | 39.6° | 84.8° |
| H12 | C14 | C16 | H13 | 82.5° | 34.9° |
| H12 | C14 | C16 | H14 | 38.7° | 88.3° |
| H15 | C20 | C21 | H17 | 54.2° | 68.3° |
| H16 | C20 | C21 | H17 | 66.6° | 52.0° |
| H17 | C21 | C32 | H29 | 27.8° | 92.7° |
| H17 | C21 | C32 | H30 | 96.4° | 29.7° |
| H22 | C27 | H23 | H24 | 120.0° | 120.0° |
| H26 | C30 | C31 | H27 | 95.2° | 29.0° |
| H26 | C30 | C31 | H28 | 24.0° | 93.3° |
| H26 | C30 | C33 | H31 | 58.1° | 52.4° |
| H26 | C30 | C33 | H32 | 62.8° | 67.8° |
| H27 | C31 | C32 | H29 | 121.1° | 122.4° |
| H27 | C31 | C32 | H30 | 3.1° | 0.0° |
| H28 | C31 | C32 | H29 | 1.9° | 0.1° |
| H28 | C31 | C32 | H30 | 122.3° | 122.4° |
| H35 | C45 | C46 | H36 | 0.3° | 0.0° |
