T0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| N04 | C03 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C07 | sing | 1.51Å | 1.54Å | |
| C21 | C20 | sing | 1.51Å | 1.55Å | |
| O17 | C10 | doub | 1.21Å | 1.21Å | |
| C37 | C38 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | N36 | sing | 1.32Å | 1.34Å | Aromatic |
| C38 | C39 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | N09 | sing | 1.47Å | 1.47Å | |
| C20 | C14 | sing | 1.53Å | 1.54Å | |
| C10 | N09 | sing | 1.35Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| N36 | C40 | doub | 1.32Å | 1.34Å | Aromatic |
| C39 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | S12 | sing | 1.81Å | 1.82Å | |
| C14 | N15 | sing | 1.46Å | 1.48Å | |
| C11 | S12 | sing | 1.81Å | 1.82Å | |
| C11 | C18 | sing | 1.53Å | 1.54Å | |
| C40 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.47Å | |
| C34 | C33 | sing | 1.51Å | 1.54Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| C16 | O35 | doub | 1.21Å | 1.21Å | |
| C16 | C32 | sing | 1.51Å | 1.54Å | |
| C32 | C33 | sing | 1.53Å | 1.55Å | |
| C30 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å | |
| C31 | H26 | sing | 1.08Å | 1.08Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.08Å | 1.08Å | |
| C38 | H32 | sing | 1.08Å | 1.08Å | |
| C39 | H33 | sing | 1.08Å | 1.08Å | |
| C40 | H34 | sing | 1.08Å | 1.08Å | |
| N09 | H35 | sing | 0.97Å | 1.00Å | |
| N15 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C01 | 118.1° | 119.2° |
| C06 | C05 | N04 | 121.7° | 120.7° |
| C06 | C05 | H12 | 119.1° | 119.6° |
| C05 | C06 | H13 | 120.9° | 120.4° |
| C06 | C01 | C02 | 119.6° | 118.5° |
| C06 | C01 | H10 | 120.2° | 120.8° |
| C01 | C06 | H13 | 120.9° | 120.4° |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | C23 | 119.9° | 120.0° |
| C25 | C24 | H19 | 120.0° | 120.0° |
| C24 | C25 | H20 | 120.0° | 120.0° |
| C25 | C26 | C22 | 119.8° | 120.0° |
| C26 | C25 | H20 | 120.0° | 120.0° |
| C25 | C26 | H21 | 120.1° | 120.0° |
| C05 | N04 | C03 | 120.7° | 121.8° |
| N04 | C05 | H12 | 119.1° | 119.7° |
| C24 | C23 | C21 | 120.9° | 120.0° |
| C24 | C23 | H18 | 119.5° | 120.0° |
| C23 | C24 | H19 | 120.0° | 120.0° |
| C26 | C22 | C21 | 120.8° | 120.0° |
| C26 | C22 | H9 | 119.6° | 120.0° |
| C22 | C26 | H21 | 120.1° | 120.0° |
| C01 | C02 | C03 | 118.1° | 119.1° |
| C01 | C02 | C07 | 122.2° | 120.5° |
| C02 | C01 | H10 | 120.2° | 120.8° |
| C23 | C21 | C22 | 118.7° | 120.0° |
| C23 | C21 | C20 | 118.1° | 120.0° |
| C21 | C23 | H18 | 119.6° | 120.0° |
| N04 | C03 | C02 | 121.7° | 120.8° |
| N04 | C03 | H11 | 119.1° | 119.6° |
| C22 | C21 | C20 | 123.2° | 120.0° |
| C21 | C22 | H9 | 119.6° | 120.0° |
| C03 | C02 | C07 | 119.7° | 120.4° |
| C02 | C03 | H11 | 119.1° | 119.6° |
| C02 | C07 | C08 | 114.0° | 109.5° |
| C02 | C07 | H14 | 108.3° | 109.5° |
| C02 | C07 | H15 | 108.3° | 109.5° |
| C21 | C20 | C14 | 116.8° | 109.5° |
| C21 | C20 | H7 | 107.6° | 109.5° |
| C21 | C20 | H8 | 107.6° | 109.5° |
| O17 | C10 | N09 | 120.9° | 120.0° |
| O17 | C10 | C11 | 117.5° | 120.0° |
| C38 | C37 | N36 | 120.8° | 120.7° |
| C37 | C38 | C39 | 119.5° | 119.2° |
| C38 | C37 | H31 | 119.6° | 119.7° |
| C37 | C38 | H32 | 120.2° | 120.4° |
| C37 | N36 | C40 | 121.0° | 121.8° |
| N36 | C37 | H31 | 119.6° | 119.6° |
| C38 | C39 | C34 | 118.4° | 118.5° |
| C39 | C38 | H32 | 120.3° | 120.4° |
| C38 | C39 | H33 | 120.8° | 120.7° |
| C07 | C08 | N09 | 111.9° | 109.4° |
| C08 | C07 | H14 | 108.3° | 109.5° |
| C08 | C07 | H15 | 108.3° | 109.5° |
| C07 | C08 | H16 | 108.8° | 109.5° |
| C07 | C08 | H17 | 108.8° | 109.5° |
| C08 | N09 | C10 | 120.3° | 120.0° |
| N09 | C08 | H16 | 108.9° | 109.5° |
| N09 | C08 | H17 | 108.8° | 109.5° |
| C08 | N09 | H35 | 119.9° | 120.0° |
| C20 | C14 | C13 | 107.7° | 109.5° |
| C20 | C14 | N15 | 109.3° | 109.4° |
| C20 | C14 | H4 | 108.2° | 109.4° |
| C14 | C20 | H7 | 107.6° | 109.5° |
| C14 | C20 | H8 | 107.6° | 109.4° |
| N09 | C10 | C11 | 121.7° | 120.0° |
| C10 | N09 | H35 | 119.8° | 120.0° |
| C10 | C11 | S12 | 111.0° | 109.5° |
| C10 | C11 | C18 | 110.6° | 109.5° |
| C10 | C11 | H1 | 110.4° | 109.4° |
| N36 | C40 | C34 | 121.2° | 120.7° |
| N36 | C40 | H34 | 119.4° | 119.7° |
| C39 | C34 | C40 | 119.0° | 119.1° |
| C39 | C34 | C33 | 120.1° | 120.5° |
| C34 | C39 | H33 | 120.8° | 120.8° |
| C14 | C13 | S12 | 112.8° | 109.5° |
| C13 | C14 | N15 | 114.3° | 109.5° |
| C14 | C13 | H2 | 108.6° | 109.4° |
| C14 | C13 | H3 | 108.6° | 109.4° |
| C13 | C14 | H4 | 108.1° | 109.5° |
| C13 | S12 | C11 | 110.4° | 103.0° |
| S12 | C13 | H2 | 108.6° | 109.5° |
| S12 | C13 | H3 | 108.7° | 109.5° |
| C14 | N15 | C16 | 118.4° | 120.0° |
| N15 | C14 | H4 | 109.1° | 109.5° |
| C14 | N15 | H36 | 120.8° | 120.1° |
| S12 | C11 | C18 | 107.2° | 109.5° |
| S12 | C11 | H1 | 107.2° | 109.5° |
| C11 | C18 | C19 | 110.8° | 109.5° |
| C18 | C11 | H1 | 110.4° | 109.4° |
| C11 | C18 | H5 | 109.2° | 109.5° |
| C11 | C18 | H6 | 109.1° | 109.4° |
| C40 | C34 | C33 | 120.8° | 120.4° |
| C34 | C40 | H34 | 119.4° | 119.6° |
| N15 | C16 | O35 | 118.7° | 120.1° |
| N15 | C16 | C32 | 121.9° | 120.0° |
| C16 | N15 | H36 | 120.8° | 120.0° |
| C34 | C33 | C32 | 113.3° | 109.4° |
| C34 | C33 | H29 | 108.5° | 109.5° |
| C34 | C33 | H30 | 108.5° | 109.5° |
| C18 | C19 | C30 | 119.4° | 120.0° |
| C18 | C19 | C31 | 120.4° | 120.0° |
| C19 | C18 | H5 | 109.1° | 109.5° |
| C19 | C18 | H6 | 109.1° | 109.5° |
| O35 | C16 | C32 | 119.4° | 120.0° |
| C16 | C32 | C33 | 112.6° | 109.4° |
| C16 | C32 | H27 | 108.7° | 109.5° |
| C16 | C32 | H28 | 108.7° | 109.5° |
| C33 | C32 | H27 | 108.7° | 109.5° |
| C33 | C32 | H28 | 108.7° | 109.5° |
| C32 | C33 | H29 | 108.5° | 109.5° |
| C32 | C33 | H30 | 108.5° | 109.5° |
| C19 | C30 | C29 | 120.1° | 120.0° |
| C30 | C19 | C31 | 120.1° | 120.0° |
| C19 | C30 | H25 | 120.0° | 120.0° |
| C30 | C29 | C28 | 119.4° | 120.0° |
| C30 | C29 | H24 | 120.3° | 120.0° |
| C29 | C30 | H25 | 119.9° | 120.0° |
| C19 | C31 | C27 | 120.0° | 120.0° |
| C19 | C31 | H26 | 120.0° | 120.0° |
| C29 | C28 | C27 | 120.9° | 120.0° |
| C29 | C28 | H23 | 119.5° | 120.0° |
| C28 | C29 | H24 | 120.3° | 120.0° |
| C31 | C27 | C28 | 119.4° | 120.0° |
| C31 | C27 | H22 | 120.3° | 120.0° |
| C27 | C31 | H26 | 120.0° | 120.0° |
| C28 | C27 | H22 | 120.3° | 120.0° |
| C27 | C28 | H23 | 119.5° | 120.0° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.4° |
| H16 | C08 | H17 | 109.5° | 109.5° |
| H27 | C32 | H28 | 109.4° | 109.5° |
| H29 | C33 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C01 | H13 | 180.0° | 179.4° |
| C06 | C05 | N04 | H12 | 180.0° | 179.2° |
| C05 | C06 | C01 | C02 | 0.0° | 0.0° |
| C06 | C05 | N04 | C03 | 0.1° | 0.8° |
| C05 | C06 | C01 | H10 | 180.0° | 179.7° |
| C01 | C06 | C05 | N04 | 0.0° | 0.5° |
| C06 | C01 | C02 | H10 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.1° | 0.3° |
| C06 | C01 | C02 | C07 | 179.9° | 179.8° |
| C01 | C06 | C05 | H12 | 180.0° | 179.8° |
| C24 | C25 | C26 | H20 | 180.0° | 179.7° |
| C25 | C24 | C23 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | C21 | 0.2° | 0.0° |
| C25 | C24 | C23 | H18 | 179.8° | 180.0° |
| C24 | C25 | C26 | H21 | 179.9° | 180.0° |
| C26 | C25 | C24 | C23 | 0.3° | 0.2° |
| C25 | C26 | C22 | H21 | 180.0° | 179.7° |
| C25 | C26 | C22 | C21 | 0.2° | 0.0° |
| C25 | C26 | C22 | H9 | 179.8° | 179.9° |
| C26 | C25 | C24 | H19 | 179.7° | 179.7° |
| C05 | N04 | C03 | C02 | 0.1° | 0.5° |
| C05 | N04 | C03 | H11 | 179.9° | 179.5° |
| N04 | C05 | C06 | H13 | 179.9° | 180.0° |
| C24 | C23 | C21 | H18 | 180.0° | 180.0° |
| C24 | C23 | C21 | C22 | 0.2° | 0.3° |
| C24 | C23 | C21 | C20 | 179.6° | 180.0° |
| C23 | C24 | C25 | H20 | 179.7° | 179.9° |
| C26 | C22 | C21 | C23 | 0.3° | 0.3° |
| C26 | C22 | C21 | H9 | 180.0° | 180.0° |
| C26 | C22 | C21 | C20 | 179.7° | 180.0° |
| C22 | C26 | C25 | H20 | 179.9° | 179.9° |
| C01 | C02 | C03 | N04 | 0.0° | 0.0° |
| C01 | C02 | C03 | C07 | 179.9° | 180.0° |
| C01 | C02 | C07 | C08 | 2.5° | 90.0° |
| C01 | C02 | C03 | H11 | 180.0° | 180.0° |
| C02 | C01 | C06 | H13 | 180.0° | 179.4° |
| C01 | C02 | C07 | H14 | 123.2° | 149.9° |
| C01 | C02 | C07 | H15 | 118.2° | 30.0° |
| C23 | C21 | C22 | C20 | 179.4° | 179.8° |
| C23 | C21 | C20 | C14 | 150.6° | 90.3° |
| C23 | C21 | C20 | H7 | 29.6° | 149.7° |
| C23 | C21 | C20 | H8 | 88.3° | 29.7° |
| C23 | C21 | C22 | H9 | 179.7° | 179.7° |
| C21 | C23 | C24 | H19 | 179.8° | 180.0° |
| N04 | C03 | C02 | H11 | 180.0° | 180.0° |
| N04 | C03 | C02 | C07 | 179.9° | 180.0° |
| C03 | N04 | C05 | H12 | 179.9° | 180.0° |
| C22 | C21 | C20 | C14 | 30.0° | 90.0° |
| C22 | C21 | C20 | H7 | 151.0° | 30.0° |
| C22 | C21 | C20 | H8 | 91.1° | 150.0° |
| C22 | C21 | C23 | H18 | 179.9° | 179.7° |
| C21 | C22 | C26 | H21 | 179.8° | 179.7° |
| C03 | C02 | C07 | C08 | 177.6° | 90.0° |
| C03 | C02 | C01 | H10 | 179.9° | 179.9° |
| C03 | C02 | C07 | H14 | 56.9° | 30.0° |
| C03 | C02 | C07 | H15 | 61.7° | 150.0° |
| C02 | C07 | C08 | H14 | 120.7° | 120.0° |
| C02 | C07 | C08 | H15 | 120.7° | 120.0° |
| C02 | C07 | C08 | N09 | 154.5° | 180.0° |
| C07 | C02 | C01 | H10 | 0.1° | 0.1° |
| C07 | C02 | C03 | H11 | 0.1° | 0.0° |
| C02 | C07 | H14 | H15 | 117.9° | 120.0° |
| C02 | C07 | C08 | H16 | 34.2° | 60.0° |
| C02 | C07 | C08 | H17 | 85.1° | 60.0° |
| C21 | C20 | C14 | H7 | 121.0° | 120.0° |
| C21 | C20 | C14 | H8 | 121.1° | 120.0° |
| C21 | C20 | C14 | C13 | 79.7° | 175.0° |
| C21 | C20 | C14 | N15 | 45.0° | 65.0° |
| C21 | C20 | C14 | H4 | 163.6° | 55.0° |
| C21 | C20 | H7 | H8 | 116.7° | 120.0° |
| C20 | C21 | C22 | H9 | 0.2° | 0.1° |
| C20 | C21 | C23 | H18 | 0.4° | 0.0° |
| O17 | C10 | N09 | C08 | 0.7° | 0.3° |
| O17 | C10 | N09 | C11 | 178.8° | 179.7° |
| O17 | C10 | C11 | S12 | 92.5° | 20.3° |
| O17 | C10 | C11 | C18 | 148.6° | 99.7° |
| O17 | C10 | C11 | H1 | 26.1° | 140.3° |
| O17 | C10 | N09 | H35 | 179.3° | 179.8° |
| C38 | C37 | N36 | H31 | 180.0° | 179.7° |
| C37 | C38 | C39 | H32 | 180.0° | 179.8° |
| C38 | C37 | N36 | C40 | 0.1° | 0.3° |
| C37 | C38 | C39 | C34 | 0.1° | 0.1° |
| C37 | C38 | C39 | H33 | 179.9° | 180.0° |
| N36 | C37 | C38 | C39 | 0.1° | 0.3° |
| C37 | N36 | C40 | C34 | 0.1° | 0.0° |
| N36 | C37 | C38 | H32 | 179.9° | 180.0° |
| C37 | N36 | C40 | H34 | 179.9° | 180.0° |
| C38 | C39 | C34 | H33 | 180.0° | 179.9° |
| C38 | C39 | C34 | C40 | 0.2° | 0.3° |
| C38 | C39 | C34 | C33 | 179.9° | 180.0° |
| C39 | C38 | C37 | H31 | 179.9° | 180.0° |
| C07 | C08 | N09 | H16 | 120.4° | 120.0° |
| C07 | C08 | N09 | H17 | 120.3° | 120.0° |
| C07 | C08 | N09 | C10 | 157.1° | 180.0° |
| C08 | C07 | H14 | H15 | 117.9° | 120.0° |
| C07 | C08 | H16 | H17 | 118.9° | 120.0° |
| C07 | C08 | N09 | H35 | 22.9° | 0.1° |
| C08 | N09 | C10 | H35 | 180.0° | 179.9° |
| C08 | N09 | C10 | C11 | 179.5° | 180.0° |
| N09 | C08 | C07 | H14 | 84.8° | 60.0° |
| N09 | C08 | C07 | H15 | 33.8° | 60.0° |
| N09 | C08 | H16 | H17 | 118.9° | 120.0° |
| C20 | C14 | C13 | N15 | 121.7° | 119.9° |
| C20 | C14 | C13 | H4 | 116.7° | 120.0° |
| C20 | C14 | C13 | S12 | 173.7° | 175.0° |
| C20 | C14 | N15 | H4 | 118.1° | 119.9° |
| C20 | C14 | N15 | C16 | 82.4° | 85.0° |
| C20 | C14 | C13 | H2 | 65.8° | 55.0° |
| C20 | C14 | C13 | H3 | 53.2° | 65.0° |
| C14 | C20 | H7 | H8 | 116.6° | 119.9° |
| C20 | C14 | N15 | H36 | 97.6° | 95.0° |
| N09 | C10 | C11 | S12 | 88.7° | 160.0° |
| N09 | C10 | C11 | C18 | 30.2° | 79.9° |
| N09 | C10 | C11 | H1 | 152.7° | 40.0° |
| C10 | N09 | C08 | H16 | 36.8° | 60.0° |
| C10 | N09 | C08 | H17 | 82.5° | 60.1° |
| C10 | C11 | S12 | C13 | 79.2° | 172.2° |
| C10 | C11 | S12 | C18 | 120.9° | 120.1° |
| C10 | C11 | S12 | H1 | 120.6° | 120.0° |
| C10 | C11 | C18 | H1 | 122.4° | 119.9° |
| C10 | C11 | C18 | C19 | 171.2° | 65.6° |
| C10 | C11 | C18 | H5 | 68.6° | 174.4° |
| C10 | C11 | C18 | H6 | 51.1° | 54.4° |
| C11 | C10 | N09 | H35 | 0.5° | 0.1° |
| N36 | C40 | C34 | C39 | 0.2° | 0.3° |
| N36 | C40 | C34 | H34 | 180.0° | 179.9° |
| N36 | C40 | C34 | C33 | 179.9° | 180.0° |
| C40 | N36 | C37 | H31 | 179.9° | 180.0° |
| C39 | C34 | C40 | C33 | 179.7° | 179.6° |
| C39 | C34 | C33 | C32 | 66.7° | 90.0° |
| C39 | C34 | C33 | H29 | 53.9° | 29.9° |
| C39 | C34 | C33 | H30 | 172.7° | 150.0° |
| C34 | C39 | C38 | H32 | 179.9° | 179.7° |
| C39 | C34 | C40 | H34 | 179.8° | 179.7° |
| C14 | C13 | S12 | H2 | 120.5° | 120.0° |
| C14 | C13 | S12 | H3 | 120.5° | 119.9° |
| C13 | C14 | N15 | H4 | 121.1° | 120.1° |
| C14 | C13 | S12 | C11 | 105.1° | 175.5° |
| C13 | C14 | N15 | C16 | 156.8° | 155.0° |
| C14 | C13 | H2 | H3 | 118.5° | 119.9° |
| C13 | C14 | C20 | H7 | 159.2° | 65.0° |
| C13 | C14 | C20 | H8 | 41.4° | 55.0° |
| C13 | C14 | N15 | H36 | 23.2° | 24.9° |
| S12 | C13 | C14 | N15 | 52.0° | 65.0° |
| C13 | S12 | C11 | C18 | 159.9° | 67.7° |
| C13 | S12 | C11 | H1 | 41.3° | 52.2° |
| S12 | C13 | H2 | H3 | 118.5° | 120.1° |
| S12 | C13 | C14 | H4 | 69.6° | 55.0° |
| C14 | N15 | C16 | H36 | 180.0° | 179.9° |
| C14 | N15 | C16 | O35 | 0.8° | 0.0° |
| C14 | N15 | C16 | C32 | 179.5° | 180.0° |
| N15 | C14 | C13 | H2 | 172.5° | 174.9° |
| N15 | C14 | C13 | H3 | 68.5° | 55.0° |
| N15 | C14 | C20 | H7 | 76.1° | 55.0° |
| N15 | C14 | C20 | H8 | 166.1° | 175.0° |
| S12 | C11 | C18 | H1 | 116.4° | 120.0° |
| S12 | C11 | C18 | C19 | 67.6° | 174.4° |
| C11 | S12 | C13 | H2 | 134.4° | 64.5° |
| C11 | S12 | C13 | H3 | 15.4° | 55.5° |
| S12 | C11 | C18 | H5 | 52.6° | 54.3° |
| S12 | C11 | C18 | H6 | 172.2° | 65.7° |
| C11 | C18 | C19 | H5 | 120.2° | 120.0° |
| C11 | C18 | C19 | H6 | 120.2° | 119.9° |
| C11 | C18 | C19 | C30 | 83.5° | 95.8° |
| C11 | C18 | C19 | C31 | 96.0° | 84.0° |
| C11 | C18 | H5 | H6 | 119.4° | 120.0° |
| C40 | C34 | C33 | C32 | 113.6° | 90.4° |
| C40 | C34 | C33 | H29 | 125.8° | 149.7° |
| C40 | C34 | C33 | H30 | 7.0° | 29.6° |
| C40 | C34 | C39 | H33 | 179.8° | 179.7° |
| N15 | C16 | O35 | C32 | 179.7° | 180.0° |
| N15 | C16 | C32 | C33 | 137.5° | 180.0° |
| C16 | N15 | C14 | H4 | 35.7° | 34.9° |
| N15 | C16 | C32 | H27 | 102.0° | 60.0° |
| N15 | C16 | C32 | H28 | 17.0° | 60.0° |
| C34 | C33 | C32 | C16 | 57.0° | 180.0° |
| C34 | C33 | C32 | H29 | 120.6° | 119.9° |
| C34 | C33 | C32 | H30 | 120.6° | 120.0° |
| C34 | C33 | C32 | H27 | 177.4° | 60.0° |
| C34 | C33 | C32 | H28 | 63.5° | 60.0° |
| C34 | C33 | H29 | H30 | 118.2° | 120.0° |
| C33 | C34 | C39 | H33 | 0.1° | 0.1° |
| C33 | C34 | C40 | H34 | 0.1° | 0.1° |
| C18 | C19 | C30 | C31 | 179.5° | 179.8° |
| C18 | C19 | C30 | C29 | 179.8° | 180.0° |
| C18 | C19 | C31 | C27 | 179.6° | 180.0° |
| C19 | C18 | C11 | H1 | 48.8° | 54.4° |
| C19 | C18 | H5 | H6 | 119.4° | 120.0° |
| C18 | C19 | C30 | H25 | 0.2° | 0.0° |
| C18 | C19 | C31 | H26 | 0.4° | 0.1° |
| O35 | C16 | C32 | C33 | 42.8° | 0.0° |
| O35 | C16 | C32 | H27 | 77.7° | 120.0° |
| O35 | C16 | C32 | H28 | 163.3° | 120.0° |
| O35 | C16 | N15 | H36 | 179.1° | 180.0° |
| C16 | C32 | C33 | H27 | 120.5° | 120.0° |
| C16 | C32 | C33 | H28 | 120.5° | 120.0° |
| C16 | C32 | H27 | H28 | 118.6° | 120.0° |
| C16 | C32 | C33 | H29 | 177.5° | 60.0° |
| C16 | C32 | C33 | H30 | 63.6° | 60.0° |
| C32 | C16 | N15 | H36 | 0.5° | 0.0° |
| C33 | C32 | H27 | H28 | 118.6° | 120.0° |
| C32 | C33 | H29 | H30 | 118.3° | 120.0° |
| C19 | C30 | C29 | H25 | 180.0° | 179.9° |
| C19 | C30 | C29 | C28 | 0.2° | 0.0° |
| C30 | C19 | C31 | C27 | 0.1° | 0.2° |
| C30 | C19 | C18 | H5 | 156.3° | 144.2° |
| C30 | C19 | C18 | H6 | 36.7° | 24.1° |
| C19 | C30 | C29 | H24 | 179.8° | 179.7° |
| C30 | C19 | C31 | H26 | 179.9° | 179.7° |
| C29 | C30 | C19 | C31 | 0.2° | 0.3° |
| C30 | C29 | C28 | H24 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 0.1° | 0.3° |
| C30 | C29 | C28 | H23 | 179.9° | 180.0° |
| C19 | C31 | C27 | H26 | 180.0° | 179.9° |
| C19 | C31 | C27 | C28 | 0.0° | 0.1° |
| C31 | C19 | C18 | H5 | 24.2° | 36.1° |
| C31 | C19 | C18 | H6 | 143.8° | 156.1° |
| C19 | C31 | C27 | H22 | 179.9° | 179.9° |
| C31 | C19 | C30 | H25 | 179.7° | 179.8° |
| C29 | C28 | C27 | C31 | 0.1° | 0.4° |
| C29 | C28 | C27 | H23 | 180.0° | 179.7° |
| C29 | C28 | C27 | H22 | 179.9° | 179.7° |
| C28 | C29 | C30 | H25 | 179.8° | 179.9° |
| C31 | C27 | C28 | H22 | 180.0° | 180.0° |
| C31 | C27 | C28 | H23 | 179.9° | 180.0° |
| C27 | C28 | C29 | H24 | 179.9° | 180.0° |
| C28 | C27 | C31 | H26 | 180.0° | 180.0° |
| H1 | C11 | C18 | H5 | 169.0° | 65.7° |
| H1 | C11 | C18 | H6 | 71.4° | 174.3° |
| H2 | C13 | C14 | H4 | 50.9° | 65.0° |
| H3 | C13 | C14 | H4 | 169.9° | 175.0° |
| H4 | C14 | C20 | H7 | 42.6° | 175.0° |
| H4 | C14 | C20 | H8 | 75.3° | 65.1° |
| H4 | C14 | N15 | H36 | 144.3° | 145.0° |
| H9 | C22 | C26 | H21 | 0.2° | 0.3° |
| H10 | C01 | C06 | H13 | 0.0° | 0.2° |
| H12 | C05 | C06 | H13 | 0.0° | 0.8° |
| H14 | C07 | C08 | H16 | 154.8° | 180.0° |
| H14 | C07 | C08 | H17 | 35.6° | 60.0° |
| H15 | C07 | C08 | H16 | 86.5° | 60.0° |
| H15 | C07 | C08 | H17 | 154.2° | 180.0° |
| H16 | C08 | N09 | H35 | 143.3° | 120.0° |
| H17 | C08 | N09 | H35 | 97.4° | 120.0° |
| H18 | C23 | C24 | H19 | 0.2° | 0.0° |
| H19 | C24 | C25 | H20 | 0.3° | 0.0° |
| H20 | C25 | C26 | H21 | 0.1° | 0.3° |
| H22 | C27 | C28 | H23 | 0.1° | 0.0° |
| H22 | C27 | C31 | H26 | 0.1° | 0.0° |
| H23 | C28 | C29 | H24 | 0.1° | 0.3° |
| H24 | C29 | C30 | H25 | 0.3° | 0.2° |
| H27 | C32 | C33 | H29 | 62.0° | 180.0° |
| H27 | C32 | C33 | H30 | 56.9° | 59.9° |
| H28 | C32 | C33 | H29 | 57.1° | 59.9° |
| H28 | C32 | C33 | H30 | 175.9° | 180.0° |
| H31 | C37 | C38 | H32 | 0.1° | 0.2° |
| H32 | C38 | C39 | H33 | 0.1° | 0.2° |
