7HR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C13 | sing | 1.46Å | 1.47Å | |
| N12 | C11 | sing | 1.40Å | 1.34Å | |
| N12 | C14 | sing | 1.39Å | 1.33Å | |
| C17 | S18 | sing | 1.76Å | 1.59Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.33Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.34Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.53Å | 1.56Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C26 | C08 | sing | 1.51Å | 1.43Å | |
| C28 | N29 | sing | 1.47Å | 1.46Å | |
| C28 | C27 | sing | 1.53Å | 1.47Å | |
| C39 | N38 | sing | 1.47Å | 1.47Å | |
| N38 | C40 | sing | 1.47Å | 1.47Å | |
| N38 | C37 | sing | 1.47Å | 1.48Å | |
| C37 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.52Å | |
| C35 | S32 | sing | 1.81Å | 1.83Å | |
| S32 | O33 | doub | 1.42Å | 1.53Å | |
| S32 | O34 | doub | 1.42Å | 1.52Å | |
| S32 | N29 | sing | 1.66Å | 1.78Å | |
| N29 | C30 | sing | 1.47Å | 1.49Å | |
| C30 | C31 | sing | 1.53Å | 1.59Å | |
| C08 | C09 | doub | 1.35Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.40Å | Aromatic |
| N10 | C05 | sing | 1.38Å | 1.33Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.33Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C14 | N15 | doub | 1.30Å | 1.34Å | Aromatic |
| C14 | S18 | sing | 1.76Å | 1.52Å | Aromatic |
| N15 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.33Å | |
| C19 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C39 | H12 | sing | 1.09Å | 1.10Å | |
| C39 | H13 | sing | 1.09Å | 1.10Å | |
| C39 | H14 | sing | 1.09Å | 1.10Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C40 | H17 | sing | 1.09Å | 1.10Å | |
| C40 | H18 | sing | 1.09Å | 1.10Å | |
| C37 | H19 | sing | 1.09Å | 1.10Å | |
| C37 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å | |
| C36 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C27 | H29 | sing | 1.09Å | 1.10Å | |
| C27 | H30 | sing | 1.09Å | 1.10Å | |
| C09 | H31 | sing | 1.08Å | 1.08Å | |
| C07 | H32 | sing | 1.08Å | 1.08Å | |
| C06 | H33 | sing | 1.08Å | 1.08Å | |
| C02 | H34 | sing | 1.09Å | 1.10Å | |
| C02 | H35 | sing | 1.09Å | 1.10Å | |
| C01 | H36 | sing | 1.09Å | 1.10Å | |
| C01 | H37 | sing | 1.09Å | 1.10Å | |
| C01 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N12 | C11 | 116.8° | 120.0° |
| C13 | N12 | C14 | 119.0° | 120.0° |
| N12 | C13 | H1 | 109.5° | 109.5° |
| N12 | C13 | H2 | 109.5° | 109.5° |
| N12 | C13 | H3 | 109.5° | 109.5° |
| C11 | N12 | C14 | 123.9° | 120.0° |
| N12 | C11 | N10 | 120.6° | 126.4° |
| N12 | C11 | C03 | 132.6° | 126.5° |
| N12 | C14 | N15 | 127.3° | 125.2° |
| N12 | C14 | S18 | 123.6° | 125.3° |
| S18 | C17 | C16 | 106.3° | 108.3° |
| C17 | S18 | C14 | 99.3° | 90.1° |
| S18 | C17 | H4 | 126.9° | 125.9° |
| C17 | C16 | N15 | 113.7° | 115.3° |
| C17 | C16 | C19 | 122.0° | 122.4° |
| C16 | C17 | H4 | 126.8° | 125.8° |
| C21 | C20 | C19 | 120.1° | 119.9° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C21 | C20 | H6 | 120.0° | 120.0° |
| C20 | C21 | H7 | 119.8° | 120.0° |
| C20 | C19 | C16 | 120.2° | 120.1° |
| C20 | C19 | C25 | 119.1° | 119.8° |
| C19 | C20 | H6 | 120.0° | 120.1° |
| C21 | C22 | C24 | 120.1° | 120.2° |
| C21 | C22 | F23 | 120.3° | 119.9° |
| C22 | C21 | H7 | 119.8° | 119.9° |
| C24 | C22 | F23 | 119.6° | 119.9° |
| C22 | C24 | C25 | 119.1° | 120.1° |
| C22 | C24 | H8 | 120.4° | 119.9° |
| C24 | C25 | C19 | 121.2° | 119.9° |
| C25 | C24 | H8 | 120.4° | 120.0° |
| C24 | C25 | H40 | 119.4° | 120.1° |
| C31 | C26 | C27 | 105.7° | 109.5° |
| C31 | C26 | C08 | 112.6° | 109.4° |
| C26 | C31 | C30 | 111.7° | 109.3° |
| C31 | C26 | H9 | 107.9° | 109.5° |
| C26 | C31 | H27 | 108.9° | 109.5° |
| C26 | C31 | H28 | 108.9° | 109.5° |
| C27 | C26 | C08 | 112.7° | 109.4° |
| C26 | C27 | C28 | 106.8° | 109.3° |
| C27 | C26 | H9 | 108.1° | 109.5° |
| C26 | C27 | H29 | 110.1° | 109.4° |
| C26 | C27 | H30 | 110.1° | 109.5° |
| C26 | C08 | C09 | 124.6° | 119.8° |
| C26 | C08 | C07 | 119.3° | 119.8° |
| C08 | C26 | H9 | 109.6° | 109.5° |
| N29 | C28 | C27 | 99.7° | 108.8° |
| C28 | N29 | S32 | 110.4° | 120.6° |
| C28 | N29 | C30 | 112.9° | 118.8° |
| N29 | C28 | H10 | 111.9° | 109.6° |
| N29 | C28 | H11 | 111.9° | 109.6° |
| C27 | C28 | H10 | 111.8° | 109.6° |
| C27 | C28 | H11 | 111.9° | 109.6° |
| C28 | C27 | H29 | 110.2° | 109.5° |
| C28 | C27 | H30 | 110.1° | 109.5° |
| C39 | N38 | C40 | 115.5° | 111.0° |
| C39 | N38 | C37 | 101.7° | 111.0° |
| N38 | C39 | H12 | 109.5° | 109.4° |
| N38 | C39 | H13 | 109.5° | 109.4° |
| N38 | C39 | H14 | 109.5° | 109.5° |
| C40 | N38 | C37 | 102.6° | 111.0° |
| N38 | C40 | H16 | 109.5° | 109.4° |
| N38 | C40 | H17 | 109.5° | 109.4° |
| N38 | C40 | H18 | 109.5° | 109.4° |
| N38 | C37 | C36 | 109.4° | 109.5° |
| N38 | C37 | H19 | 109.5° | 109.5° |
| N38 | C37 | H20 | 109.5° | 109.4° |
| C37 | C36 | C35 | 105.4° | 109.4° |
| C36 | C37 | H19 | 109.5° | 109.5° |
| C36 | C37 | H20 | 109.5° | 109.5° |
| C37 | C36 | H21 | 110.5° | 109.5° |
| C37 | C36 | H22 | 110.5° | 109.4° |
| C36 | C35 | S32 | 104.7° | 109.4° |
| C35 | C36 | H21 | 110.5° | 109.5° |
| C35 | C36 | H22 | 110.5° | 109.5° |
| C36 | C35 | H23 | 110.6° | 109.5° |
| C36 | C35 | H24 | 110.6° | 109.5° |
| C35 | S32 | O33 | 111.0° | 110.5° |
| C35 | S32 | O34 | 107.2° | 110.6° |
| C35 | S32 | N29 | 112.2° | 104.4° |
| S32 | C35 | H23 | 110.6° | 109.5° |
| S32 | C35 | H24 | 110.7° | 109.5° |
| O33 | S32 | O34 | 108.7° | 121.0° |
| O33 | S32 | N29 | 108.1° | 104.3° |
| O34 | S32 | N29 | 109.6° | 104.3° |
| S32 | N29 | C30 | 115.6° | 120.6° |
| N29 | C30 | C31 | 108.2° | 108.8° |
| N29 | C30 | H25 | 109.8° | 109.6° |
| N29 | C30 | H26 | 109.8° | 109.6° |
| C31 | C30 | H25 | 109.8° | 109.6° |
| C31 | C30 | H26 | 109.8° | 109.6° |
| C30 | C31 | H27 | 109.0° | 109.5° |
| C30 | C31 | H28 | 108.9° | 109.5° |
| C09 | C08 | C07 | 116.1° | 120.4° |
| C08 | C09 | N10 | 119.0° | 120.6° |
| C08 | C09 | H31 | 120.5° | 119.7° |
| C08 | C07 | C06 | 121.5° | 119.7° |
| C08 | C07 | H32 | 119.3° | 120.1° |
| C09 | N10 | C05 | 123.3° | 120.4° |
| C09 | N10 | C11 | 128.4° | 132.7° |
| N10 | C09 | H31 | 120.5° | 119.7° |
| C05 | N10 | C11 | 108.3° | 106.9° |
| N10 | C05 | C06 | 119.1° | 119.5° |
| N10 | C05 | N04 | 109.3° | 108.1° |
| N10 | C11 | C03 | 106.6° | 107.1° |
| C07 | C06 | C05 | 121.0° | 119.4° |
| C06 | C07 | H32 | 119.3° | 120.1° |
| C07 | C06 | H33 | 119.5° | 120.3° |
| C06 | C05 | N04 | 131.6° | 132.3° |
| C05 | C06 | H33 | 119.5° | 120.3° |
| C05 | N04 | C03 | 106.5° | 109.3° |
| N04 | C03 | C02 | 121.2° | 125.8° |
| N04 | C03 | C11 | 109.2° | 108.5° |
| C02 | C03 | C11 | 129.6° | 125.7° |
| C03 | C02 | C01 | 107.7° | 109.5° |
| C03 | C02 | H34 | 109.9° | 109.5° |
| C03 | C02 | H35 | 109.9° | 109.5° |
| C01 | C02 | H34 | 109.9° | 109.5° |
| C01 | C02 | H35 | 109.9° | 109.4° |
| C02 | C01 | H36 | 109.5° | 109.5° |
| C02 | C01 | H37 | 109.5° | 109.4° |
| C02 | C01 | H38 | 109.5° | 109.5° |
| N15 | C14 | S18 | 109.2° | 109.4° |
| C14 | N15 | C16 | 111.6° | 116.8° |
| N15 | C16 | C19 | 124.3° | 122.3° |
| C16 | C19 | C25 | 120.6° | 120.1° |
| C19 | C25 | H40 | 119.4° | 120.1° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.7° |
| H12 | C39 | H13 | 109.5° | 109.4° |
| H12 | C39 | H14 | 109.5° | 109.5° |
| H13 | C39 | H14 | 109.4° | 109.6° |
| H16 | C40 | H17 | 109.4° | 109.5° |
| H16 | C40 | H18 | 109.5° | 109.5° |
| H17 | C40 | H18 | 109.4° | 109.5° |
| H19 | C37 | H20 | 109.5° | 109.5° |
| H21 | C36 | H22 | 109.5° | 109.5° |
| H23 | C35 | H24 | 109.4° | 109.5° |
| H25 | C30 | H26 | 109.5° | 109.7° |
| H27 | C31 | H28 | 109.5° | 109.5° |
| H29 | C27 | H30 | 109.5° | 109.6° |
| H34 | C02 | H35 | 109.5° | 109.5° |
| H36 | C01 | H37 | 109.5° | 109.5° |
| H36 | C01 | H38 | 109.5° | 109.5° |
| H37 | C01 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N12 | C11 | C14 | 173.3° | 179.7° |
| C13 | N12 | C11 | N10 | 70.0° | 86.3° |
| C13 | N12 | C11 | C03 | 103.9° | 93.7° |
| C13 | N12 | C14 | N15 | 11.0° | 5.1° |
| C13 | N12 | C14 | S18 | 167.7° | 174.9° |
| N12 | C13 | H1 | H2 | 120.0° | 120.0° |
| N12 | C13 | H1 | H3 | 120.0° | 120.0° |
| N12 | C13 | H2 | H3 | 120.0° | 120.1° |
| N12 | C11 | N10 | C09 | 3.9° | 0.1° |
| N12 | C11 | N10 | C05 | 176.9° | 180.0° |
| N12 | C11 | N10 | C03 | 175.3° | 180.0° |
| N12 | C11 | C03 | N04 | 176.3° | 180.0° |
| N12 | C11 | C03 | C02 | 6.2° | 0.0° |
| C11 | N12 | C14 | N15 | 175.9° | 175.2° |
| C11 | N12 | C14 | S18 | 5.5° | 4.8° |
| C11 | N12 | C13 | H1 | 180.0° | 85.6° |
| C11 | N12 | C13 | H2 | 60.0° | 154.5° |
| C11 | N12 | C13 | H3 | 60.0° | 34.4° |
| N12 | C14 | S18 | C17 | 179.4° | 180.0° |
| C14 | N12 | C11 | N10 | 116.7° | 94.0° |
| C14 | N12 | C11 | C03 | 69.4° | 86.0° |
| N12 | C14 | N15 | S18 | 178.8° | 180.0° |
| N12 | C14 | N15 | C16 | 179.5° | 180.0° |
| C14 | N12 | C13 | H1 | 6.3° | 94.7° |
| C14 | N12 | C13 | H2 | 126.4° | 25.2° |
| C14 | N12 | C13 | H3 | 113.7° | 145.3° |
| S18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C17 | S18 | C14 | N15 | 0.6° | 0.0° |
| S18 | C17 | C16 | N15 | 0.2° | 0.0° |
| S18 | C17 | C16 | C19 | 177.9° | 180.0° |
| C17 | C16 | C19 | C20 | 171.3° | 180.0° |
| C17 | C16 | N15 | C14 | 0.6° | 0.0° |
| C16 | C17 | S18 | C14 | 0.3° | 0.0° |
| C17 | C16 | N15 | C19 | 177.7° | 179.9° |
| C17 | C16 | C19 | C25 | 11.8° | 0.0° |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C20 | C21 | C22 | H7 | 180.0° | 179.8° |
| C20 | C21 | C22 | C24 | 0.4° | 0.1° |
| C20 | C21 | C22 | F23 | 179.6° | 180.0° |
| C21 | C20 | C19 | C16 | 179.1° | 180.0° |
| C21 | C20 | C19 | C25 | 2.1° | 0.0° |
| C19 | C20 | C21 | C22 | 1.6° | 0.1° |
| C20 | C19 | C25 | C24 | 1.4° | 0.0° |
| C20 | C19 | C16 | N15 | 11.2° | 0.1° |
| C20 | C19 | C16 | C25 | 177.0° | 180.0° |
| C19 | C20 | C21 | H7 | 178.4° | 179.9° |
| C20 | C19 | C25 | H40 | 178.6° | 179.9° |
| C21 | C22 | C24 | F23 | 179.9° | 179.9° |
| C21 | C22 | C24 | C25 | 0.4° | 0.0° |
| C22 | C21 | C20 | H6 | 178.4° | 179.8° |
| C21 | C22 | C24 | H8 | 179.6° | 180.0° |
| C22 | C24 | C25 | H8 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 0.2° | 0.0° |
| C24 | C22 | C21 | H7 | 179.6° | 179.9° |
| C22 | C24 | C25 | H40 | 179.8° | 179.9° |
| F23 | C22 | C24 | C25 | 179.7° | 180.0° |
| F23 | C22 | C21 | H7 | 0.5° | 0.1° |
| F23 | C22 | C24 | H8 | 0.3° | 0.1° |
| C24 | C25 | C19 | C16 | 178.4° | 180.0° |
| C24 | C25 | C19 | H40 | 180.0° | 179.9° |
| C31 | C26 | C27 | C08 | 123.4° | 120.0° |
| C31 | C26 | C27 | H9 | 115.3° | 120.0° |
| C31 | C26 | C08 | H9 | 120.1° | 120.0° |
| C31 | C26 | C27 | C28 | 68.9° | 61.4° |
| C26 | C31 | C30 | N29 | 44.5° | 54.6° |
| C26 | C31 | C30 | H27 | 120.3° | 120.0° |
| C26 | C31 | C30 | H28 | 120.3° | 119.9° |
| C31 | C26 | C08 | C09 | 113.5° | 120.0° |
| C31 | C26 | C08 | C07 | 68.1° | 59.7° |
| C26 | C31 | C30 | H25 | 75.3° | 65.1° |
| C26 | C31 | C30 | H26 | 164.3° | 174.5° |
| C26 | C31 | H27 | H28 | 119.0° | 120.1° |
| C31 | C26 | C27 | H29 | 171.5° | 178.7° |
| C31 | C26 | C27 | H30 | 50.7° | 58.5° |
| C27 | C26 | C08 | H9 | 120.5° | 120.0° |
| C26 | C27 | C28 | N29 | 78.6° | 54.6° |
| C26 | C27 | C28 | H29 | 119.5° | 119.9° |
| C26 | C27 | C28 | H30 | 119.6° | 119.9° |
| C27 | C26 | C31 | C30 | 49.8° | 61.4° |
| C27 | C26 | C08 | C09 | 5.9° | 120.0° |
| C27 | C26 | C08 | C07 | 172.5° | 60.3° |
| C26 | C27 | C28 | H10 | 163.0° | 174.4° |
| C26 | C27 | C28 | H11 | 39.8° | 65.2° |
| C27 | C26 | C31 | H27 | 70.6° | 58.6° |
| C27 | C26 | C31 | H28 | 170.1° | 178.7° |
| C26 | C27 | H29 | H30 | 121.2° | 120.1° |
| C08 | C26 | C27 | C28 | 167.7° | 178.6° |
| C08 | C26 | C31 | C30 | 173.2° | 178.6° |
| C26 | C08 | C09 | C07 | 178.5° | 179.7° |
| C26 | C08 | C09 | N10 | 179.0° | 180.0° |
| C26 | C08 | C07 | C06 | 179.1° | 180.0° |
| C08 | C26 | C31 | H27 | 52.9° | 61.4° |
| C08 | C26 | C31 | H28 | 66.4° | 58.7° |
| C08 | C26 | C27 | H29 | 48.2° | 58.7° |
| C08 | C26 | C27 | H30 | 72.7° | 61.4° |
| C26 | C08 | C09 | H31 | 1.0° | 0.1° |
| C26 | C08 | C07 | H32 | 0.9° | 0.0° |
| N29 | C28 | C27 | H10 | 118.4° | 119.8° |
| N29 | C28 | C27 | H11 | 118.4° | 119.8° |
| C28 | N29 | S32 | C35 | 14.1° | 90.0° |
| C28 | N29 | S32 | O33 | 136.8° | 26.1° |
| C28 | N29 | S32 | O34 | 104.9° | 154.0° |
| C28 | N29 | S32 | C30 | 129.6° | 179.9° |
| C28 | N29 | C30 | C31 | 58.3° | 53.6° |
| N29 | C28 | H10 | H11 | 124.6° | 120.3° |
| C28 | N29 | C30 | H25 | 61.5° | 66.2° |
| C28 | N29 | C30 | H26 | 178.1° | 173.4° |
| N29 | C28 | C27 | H29 | 161.8° | 174.5° |
| N29 | C28 | C27 | H30 | 40.9° | 65.3° |
| C27 | C28 | N29 | S32 | 154.0° | 126.3° |
| C27 | C28 | N29 | C30 | 74.9° | 53.6° |
| C28 | C27 | C26 | H9 | 46.4° | 58.6° |
| C27 | C28 | H10 | H11 | 124.5° | 120.3° |
| C28 | C27 | H29 | H30 | 121.3° | 120.1° |
| C39 | N38 | C40 | C37 | 109.7° | 124.0° |
| C39 | N38 | C37 | C36 | 172.7° | 170.0° |
| N38 | C39 | H12 | H13 | 120.0° | 119.9° |
| N38 | C39 | H12 | H14 | 120.0° | 120.0° |
| N38 | C39 | H13 | H14 | 120.0° | 120.0° |
| C39 | N38 | C40 | H16 | 180.0° | 60.0° |
| C39 | N38 | C40 | H17 | 60.0° | 180.0° |
| C39 | N38 | C40 | H18 | 60.0° | 60.0° |
| C39 | N38 | C37 | H19 | 52.7° | 70.0° |
| C39 | N38 | C37 | H20 | 67.3° | 50.0° |
| C40 | N38 | C37 | C36 | 67.5° | 66.0° |
| C40 | N38 | C39 | H12 | 180.0° | 56.1° |
| C40 | N38 | C39 | H13 | 60.0° | 176.0° |
| C40 | N38 | C39 | H14 | 60.0° | 63.9° |
| N38 | C40 | H16 | H17 | 120.0° | 120.0° |
| N38 | C40 | H16 | H18 | 120.0° | 119.9° |
| N38 | C40 | H17 | H18 | 120.0° | 120.0° |
| C40 | N38 | C37 | H19 | 172.6° | 54.0° |
| C40 | N38 | C37 | H20 | 52.5° | 173.9° |
| N38 | C37 | C36 | H19 | 120.0° | 120.0° |
| N38 | C37 | C36 | H20 | 120.0° | 120.0° |
| N38 | C37 | C36 | C35 | 173.1° | 180.0° |
| C37 | N38 | C39 | H12 | 69.8° | 180.0° |
| C37 | N38 | C39 | H13 | 170.2° | 60.1° |
| C37 | N38 | C39 | H14 | 50.2° | 60.0° |
| C37 | N38 | C40 | H16 | 70.3° | 64.0° |
| C37 | N38 | C40 | H17 | 49.7° | 56.0° |
| C37 | N38 | C40 | H18 | 169.7° | 176.0° |
| N38 | C37 | H19 | H20 | 120.0° | 120.0° |
| N38 | C37 | C36 | H21 | 67.6° | 60.0° |
| N38 | C37 | C36 | H22 | 53.7° | 60.0° |
| C37 | C36 | C35 | H21 | 119.3° | 120.0° |
| C37 | C36 | C35 | H22 | 119.3° | 120.0° |
| C37 | C36 | C35 | S32 | 173.6° | 180.0° |
| C36 | C37 | H19 | H20 | 120.1° | 120.0° |
| C37 | C36 | H21 | H22 | 121.9° | 120.0° |
| C37 | C36 | C35 | H23 | 54.4° | 60.0° |
| C37 | C36 | C35 | H24 | 67.1° | 60.0° |
| C36 | C35 | S32 | H23 | 119.3° | 120.0° |
| C36 | C35 | S32 | H24 | 119.3° | 120.0° |
| C36 | C35 | S32 | O33 | 56.5° | 68.4° |
| C36 | C35 | S32 | O34 | 62.1° | 68.4° |
| C36 | C35 | S32 | N29 | 177.5° | 180.0° |
| C35 | C36 | C37 | H19 | 53.1° | 60.0° |
| C35 | C36 | C37 | H20 | 67.0° | 60.0° |
| C35 | C36 | H21 | H22 | 121.9° | 120.1° |
| C36 | C35 | H23 | H24 | 122.2° | 120.0° |
| C35 | S32 | O33 | O34 | 117.6° | 131.5° |
| C35 | S32 | O33 | N29 | 123.4° | 111.7° |
| C35 | S32 | O34 | N29 | 122.0° | 111.7° |
| C35 | S32 | N29 | C30 | 115.5° | 89.9° |
| S32 | C35 | C36 | H21 | 67.1° | 60.0° |
| S32 | C35 | C36 | H22 | 54.3° | 60.0° |
| S32 | C35 | H23 | H24 | 122.2° | 120.0° |
| O33 | S32 | O34 | N29 | 117.9° | 116.8° |
| O33 | S32 | N29 | C30 | 7.2° | 154.0° |
| O33 | S32 | C35 | H23 | 175.8° | 171.6° |
| O33 | S32 | C35 | H24 | 62.7° | 51.6° |
| O34 | S32 | N29 | C30 | 125.5° | 26.1° |
| O34 | S32 | C35 | H23 | 57.2° | 51.6° |
| O34 | S32 | C35 | H24 | 178.7° | 171.6° |
| S32 | N29 | C30 | C31 | 173.3° | 126.4° |
| S32 | N29 | C28 | H10 | 35.7° | 6.5° |
| S32 | N29 | C28 | H11 | 87.6° | 113.8° |
| N29 | S32 | C35 | H23 | 63.2° | 60.0° |
| N29 | S32 | C35 | H24 | 58.3° | 60.0° |
| S32 | N29 | C30 | H25 | 66.9° | 113.9° |
| S32 | N29 | C30 | H26 | 53.5° | 6.5° |
| N29 | C30 | C31 | H25 | 119.8° | 119.8° |
| N29 | C30 | C31 | H26 | 119.8° | 119.8° |
| C30 | N29 | C28 | H10 | 166.8° | 173.4° |
| C30 | N29 | C28 | H11 | 43.5° | 66.2° |
| N29 | C30 | H25 | H26 | 120.6° | 120.4° |
| N29 | C30 | C31 | H27 | 75.8° | 65.3° |
| N29 | C30 | C31 | H28 | 164.8° | 174.6° |
| C30 | C31 | C26 | H9 | 65.6° | 58.7° |
| C31 | C30 | H25 | H26 | 120.6° | 120.4° |
| C30 | C31 | H27 | H28 | 119.0° | 120.1° |
| C08 | C09 | N10 | H31 | 180.0° | 180.0° |
| C08 | C09 | N10 | C05 | 0.5° | 0.1° |
| C08 | C09 | N10 | C11 | 178.6° | 180.0° |
| C09 | C08 | C07 | C06 | 0.5° | 0.3° |
| C09 | C08 | C26 | H9 | 126.4° | 0.0° |
| C09 | C08 | C07 | H32 | 179.5° | 179.7° |
| C07 | C08 | C09 | N10 | 0.5° | 0.3° |
| C08 | C07 | C06 | H32 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.4° | 0.0° |
| C07 | C08 | C26 | H9 | 52.1° | 179.6° |
| C07 | C08 | C09 | H31 | 179.4° | 179.7° |
| C08 | C07 | C06 | H33 | 179.6° | 180.0° |
| C09 | N10 | C05 | C11 | 179.3° | 180.0° |
| C09 | N10 | C05 | C06 | 0.3° | 0.2° |
| C09 | N10 | C05 | N04 | 179.9° | 180.0° |
| C09 | N10 | C11 | C03 | 179.2° | 180.0° |
| N10 | C05 | C06 | C07 | 0.3° | 0.2° |
| N10 | C05 | C06 | N04 | 179.7° | 179.8° |
| N10 | C05 | N04 | C03 | 0.2° | 0.1° |
| C05 | N10 | C11 | C03 | 1.6° | 0.0° |
| C05 | N10 | C09 | H31 | 179.5° | 180.0° |
| N10 | C05 | C06 | H33 | 179.7° | 179.8° |
| C11 | N10 | C05 | C06 | 178.9° | 179.8° |
| C11 | N10 | C05 | N04 | 0.9° | 0.1° |
| N10 | C11 | C03 | N04 | 1.8° | 0.0° |
| N10 | C11 | C03 | C02 | 179.3° | 180.0° |
| C11 | N10 | C09 | H31 | 1.4° | 0.0° |
| C07 | C06 | C05 | H33 | 180.0° | 180.0° |
| C07 | C06 | C05 | N04 | 180.0° | 180.0° |
| C06 | C05 | N04 | C03 | 180.0° | 179.7° |
| C05 | C06 | C07 | H32 | 179.6° | 180.0° |
| C05 | N04 | C03 | C02 | 179.0° | 180.0° |
| C05 | N04 | C03 | C11 | 1.2° | 0.0° |
| N04 | C05 | C06 | H33 | 0.0° | 0.0° |
| N04 | C03 | C02 | C11 | 177.3° | 179.9° |
| N04 | C03 | C02 | C01 | 113.2° | 84.2° |
| N04 | C03 | C02 | H34 | 6.6° | 155.7° |
| N04 | C03 | C02 | H35 | 127.1° | 35.7° |
| C03 | C02 | C01 | H34 | 119.7° | 120.0° |
| C03 | C02 | C01 | H35 | 119.7° | 120.0° |
| C03 | C02 | H34 | H35 | 120.8° | 120.0° |
| C03 | C02 | C01 | H36 | 180.0° | 60.0° |
| C03 | C02 | C01 | H37 | 60.0° | 60.0° |
| C03 | C02 | C01 | H38 | 60.0° | 180.0° |
| C11 | C03 | C02 | C01 | 69.6° | 95.7° |
| C11 | C03 | C02 | H34 | 170.7° | 24.3° |
| C11 | C03 | C02 | H35 | 50.1° | 144.3° |
| C01 | C02 | H34 | H35 | 120.8° | 119.9° |
| C02 | C01 | H36 | H37 | 120.0° | 119.9° |
| C02 | C01 | H36 | H38 | 120.0° | 120.0° |
| C02 | C01 | H37 | H38 | 120.0° | 120.0° |
| C14 | N15 | C16 | C19 | 178.3° | 180.0° |
| S18 | C14 | N15 | C16 | 0.7° | 0.0° |
| C14 | S18 | C17 | H4 | 179.8° | 179.7° |
| N15 | C16 | C19 | C25 | 165.8° | 179.9° |
| N15 | C16 | C17 | H4 | 179.8° | 179.7° |
| C19 | C16 | C17 | H4 | 2.0° | 0.2° |
| C16 | C19 | C20 | H6 | 0.9° | 0.3° |
| C16 | C19 | C25 | H40 | 1.6° | 0.1° |
| C25 | C19 | C20 | H6 | 177.9° | 179.7° |
| C19 | C25 | C24 | H8 | 179.8° | 179.9° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H6 | C20 | C21 | H7 | 1.6° | 0.4° |
| H8 | C24 | C25 | H40 | 0.2° | 0.0° |
| H9 | C26 | C31 | H27 | 174.0° | 178.6° |
| H9 | C26 | C31 | H28 | 54.7° | 61.3° |
| H9 | C26 | C27 | H29 | 73.2° | 61.3° |
| H9 | C26 | C27 | H30 | 166.0° | 178.6° |
| H10 | C28 | C27 | H29 | 43.4° | 65.7° |
| H10 | C28 | C27 | H30 | 77.5° | 54.5° |
| H11 | C28 | C27 | H29 | 79.8° | 54.7° |
| H11 | C28 | C27 | H30 | 159.3° | 174.9° |
| H12 | C39 | H13 | H14 | 120.0° | 120.1° |
| H16 | C40 | H17 | H18 | 120.0° | 120.1° |
| H19 | C37 | C36 | H21 | 172.4° | NaN° |
| H19 | C37 | C36 | H22 | 66.3° | 60.0° |
| H20 | C37 | C36 | H21 | 52.4° | 60.0° |
| H20 | C37 | C36 | H22 | 173.7° | 180.0° |
| H21 | C36 | C35 | H23 | 173.7° | 180.0° |
| H21 | C36 | C35 | H24 | 52.2° | 60.0° |
| H22 | C36 | C35 | H23 | 65.0° | 59.9° |
| H22 | C36 | C35 | H24 | 173.6° | 180.0° |
| H25 | C30 | C31 | H27 | 164.4° | 174.9° |
| H25 | C30 | C31 | H28 | 45.0° | 54.8° |
| H26 | C30 | C31 | H27 | 44.0° | 54.5° |
| H26 | C30 | C31 | H28 | 75.4° | 65.6° |
| H32 | C07 | C06 | H33 | 0.4° | 0.0° |
| H34 | C02 | C01 | H36 | 60.3° | 180.0° |
| H34 | C02 | C01 | H37 | 179.7° | 60.1° |
| H34 | C02 | C01 | H38 | 59.7° | 60.0° |
| H35 | C02 | C01 | H36 | 60.3° | 60.1° |
| H35 | C02 | C01 | H37 | 59.7° | 180.0° |
| H35 | C02 | C01 | H38 | 179.7° | 60.0° |
| H36 | C01 | H37 | H38 | 120.0° | 120.0° |
