XKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | N25 | sing | 1.29Å | 1.37Å | Aromatic |
| N26 | C22 | doub | 1.31Å | 1.38Å | Aromatic |
| N25 | N24 | doub | 1.29Å | 1.31Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.50Å | |
| C22 | N23 | sing | 1.35Å | 1.35Å | Aromatic |
| N24 | N23 | sing | 1.29Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C08 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | doub | 1.33Å | 1.34Å | |
| C02 | C09 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | C09 | sing | 1.55Å | 1.55Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | C34 | sing | 1.54Å | 1.55Å | |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| O35 | C34 | sing | 1.43Å | 1.40Å | |
| C09 | C27 | sing | 1.51Å | 1.54Å | |
| C09 | C37 | sing | 1.54Å | 1.57Å | |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C27 | C12 | doub | 1.32Å | 1.37Å | |
| C27 | C28 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C34 | C36 | sing | 1.53Å | 1.53Å | |
| C28 | C33 | doub | 1.40Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.55Å | 1.52Å | |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C01 | H20 | sing | 1.08Å | 1.08Å | |
| C01 | H21 | sing | 1.08Å | 1.08Å | |
| C04 | H22 | sing | 1.08Å | 1.08Å | |
| C05 | H23 | sing | 1.08Å | 1.08Å | |
| C06 | H24 | sing | 1.08Å | 1.08Å | |
| C07 | H25 | sing | 1.08Å | 1.08Å | |
| C08 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C36 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.09Å | 1.10Å | |
| N23 | H39 | sing | 0.97Å | 1.00Å | |
| O35 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | N26 | C22 | 108.2° | 108.0° |
| N26 | N25 | N24 | 105.6° | 109.4° |
| N26 | C22 | C21 | 123.6° | 126.7° |
| N26 | C22 | N23 | 107.8° | 106.7° |
| N25 | N24 | N23 | 112.9° | 108.8° |
| C21 | C22 | N23 | 128.6° | 126.6° |
| C22 | C21 | C20 | 111.6° | 109.5° |
| C22 | C21 | H27 | 108.9° | 109.5° |
| C22 | C21 | H28 | 108.9° | 109.4° |
| C22 | N23 | N24 | 105.5° | 107.1° |
| C22 | N23 | H39 | 127.2° | 126.4° |
| N24 | N23 | H39 | 127.3° | 126.4° |
| C21 | C20 | C19 | 111.9° | 109.4° |
| C21 | C20 | H8 | 108.8° | 109.5° |
| C21 | C20 | H9 | 108.9° | 109.5° |
| C20 | C21 | H27 | 108.9° | 109.5° |
| C20 | C21 | H28 | 108.9° | 109.5° |
| C20 | C19 | C18 | 111.9° | 109.4° |
| C19 | C20 | H8 | 108.9° | 109.5° |
| C19 | C20 | H9 | 108.8° | 109.5° |
| C20 | C19 | H16 | 108.8° | 109.5° |
| C20 | C19 | H17 | 108.8° | 109.4° |
| C19 | C18 | C17 | 113.0° | 109.5° |
| C19 | C18 | H4 | 108.6° | 109.5° |
| C19 | C18 | H5 | 108.6° | 109.5° |
| C18 | C19 | H16 | 108.9° | 109.5° |
| C18 | C19 | H17 | 108.8° | 109.5° |
| C05 | C06 | C07 | 118.2° | 120.3° |
| C06 | C05 | C04 | 120.7° | 120.2° |
| C06 | C05 | H23 | 119.7° | 119.9° |
| C05 | C06 | H24 | 120.9° | 119.9° |
| C06 | C07 | C08 | 120.7° | 120.1° |
| C07 | C06 | H24 | 120.9° | 119.8° |
| C06 | C07 | H25 | 119.6° | 119.9° |
| C05 | C04 | C03 | 122.3° | 119.8° |
| C05 | C04 | H22 | 118.9° | 120.1° |
| C04 | C05 | H23 | 119.6° | 119.9° |
| C07 | C08 | C03 | 122.3° | 119.8° |
| C08 | C07 | H25 | 119.7° | 119.9° |
| C07 | C08 | H26 | 118.9° | 120.1° |
| C18 | C17 | C16 | 112.4° | 109.5° |
| C17 | C18 | H4 | 108.6° | 109.5° |
| C17 | C18 | H5 | 108.6° | 109.4° |
| C18 | C17 | H12 | 108.8° | 109.5° |
| C18 | C17 | H13 | 108.7° | 109.5° |
| C04 | C03 | C08 | 115.8° | 119.7° |
| C04 | C03 | C02 | 122.8° | 120.1° |
| C03 | C04 | H22 | 118.9° | 120.1° |
| C17 | C16 | C15 | 113.9° | 109.5° |
| C17 | C16 | H10 | 108.4° | 109.5° |
| C17 | C16 | H11 | 108.3° | 109.5° |
| C16 | C17 | H12 | 108.7° | 109.5° |
| C16 | C17 | H13 | 108.8° | 109.5° |
| C08 | C03 | C02 | 121.3° | 120.1° |
| C03 | C08 | H26 | 118.9° | 120.1° |
| C03 | C02 | C01 | 118.1° | 120.0° |
| C03 | C02 | C09 | 123.9° | 120.0° |
| C16 | C15 | C14 | 113.4° | 109.5° |
| C16 | C15 | H1 | 108.5° | 109.4° |
| C16 | C15 | H2 | 108.5° | 109.5° |
| C15 | C16 | H10 | 108.3° | 109.5° |
| C15 | C16 | H11 | 108.4° | 109.4° |
| C01 | C02 | C09 | 117.9° | 120.0° |
| C02 | C01 | H20 | 120.0° | 120.1° |
| C02 | C01 | H21 | 120.0° | 120.0° |
| C02 | C09 | C10 | 109.5° | 112.0° |
| C02 | C09 | C27 | 115.0° | 111.9° |
| C02 | C09 | C37 | 113.3° | 111.9° |
| C15 | C14 | C13 | 115.4° | 109.4° |
| C14 | C15 | H1 | 108.5° | 109.5° |
| C14 | C15 | H2 | 108.5° | 109.5° |
| C15 | C14 | H18 | 108.0° | 109.5° |
| C15 | C14 | H19 | 108.0° | 109.5° |
| C14 | C13 | C12 | 118.3° | 109.4° |
| C14 | C13 | H6 | 107.2° | 109.5° |
| C14 | C13 | H7 | 107.2° | 109.5° |
| C13 | C14 | H18 | 108.0° | 109.5° |
| C13 | C14 | H19 | 108.0° | 109.5° |
| C09 | C10 | C11 | 106.6° | 101.3° |
| C09 | C10 | C34 | 107.2° | 105.6° |
| C10 | C09 | C27 | 104.1° | 104.7° |
| C10 | C09 | C37 | 103.6° | 105.0° |
| C09 | C10 | H3 | 109.7° | 113.4° |
| C11 | C10 | C34 | 113.5° | 108.6° |
| C10 | C11 | C12 | 106.7° | 104.9° |
| C11 | C10 | H3 | 110.0° | 113.3° |
| C10 | C11 | H14 | 110.2° | 110.4° |
| C10 | C11 | H15 | 110.2° | 110.3° |
| C10 | C34 | O35 | 110.2° | 109.8° |
| C10 | C34 | C36 | 106.2° | 107.4° |
| C34 | C10 | H3 | 109.7° | 113.7° |
| C10 | C34 | H34 | 109.6° | 109.9° |
| C30 | C29 | C28 | 122.4° | 119.9° |
| C29 | C30 | C31 | 120.5° | 120.2° |
| C30 | C29 | H29 | 118.8° | 120.0° |
| C29 | C30 | H30 | 119.7° | 119.9° |
| C29 | C28 | C27 | 121.5° | 120.2° |
| C29 | C28 | C33 | 116.0° | 119.7° |
| C28 | C29 | H29 | 118.8° | 120.1° |
| O35 | C34 | C36 | 108.8° | 109.9° |
| O35 | C34 | H34 | 111.9° | 110.0° |
| C34 | O35 | H40 | 109.5° | 114.0° |
| C27 | C09 | C37 | 110.4° | 110.9° |
| C09 | C27 | C12 | 111.7° | 110.8° |
| C09 | C27 | C28 | 120.2° | 124.5° |
| C09 | C37 | C36 | 108.3° | 105.6° |
| C09 | C37 | H37 | 109.8° | 110.2° |
| C09 | C37 | H38 | 109.8° | 110.2° |
| C30 | C31 | C32 | 118.4° | 120.2° |
| C31 | C30 | H30 | 119.7° | 119.9° |
| C30 | C31 | H31 | 120.8° | 119.9° |
| C11 | C12 | C27 | 110.4° | 110.9° |
| C11 | C12 | C13 | 119.6° | 124.6° |
| C12 | C11 | H14 | 110.1° | 110.4° |
| C12 | C11 | H15 | 110.2° | 110.4° |
| C12 | C27 | C28 | 127.7° | 124.6° |
| C27 | C12 | C13 | 129.0° | 124.5° |
| C27 | C28 | C33 | 122.5° | 120.1° |
| C12 | C13 | H6 | 107.2° | 109.5° |
| C12 | C13 | H7 | 107.2° | 109.5° |
| C34 | C36 | C37 | 102.5° | 107.1° |
| C36 | C34 | H34 | 110.0° | 109.8° |
| C34 | C36 | H35 | 111.2° | 109.9° |
| C34 | C36 | H36 | 111.2° | 109.9° |
| C28 | C33 | C32 | 121.9° | 119.9° |
| C28 | C33 | H33 | 119.1° | 120.1° |
| C37 | C36 | H35 | 111.2° | 109.3° |
| C37 | C36 | H36 | 111.2° | 110.8° |
| C36 | C37 | H37 | 109.8° | 109.3° |
| C36 | C37 | H38 | 109.8° | 111.4° |
| C31 | C32 | C33 | 120.8° | 120.2° |
| C32 | C31 | H31 | 120.8° | 119.8° |
| C31 | C32 | H32 | 119.6° | 119.9° |
| C33 | C32 | H32 | 119.6° | 119.9° |
| C32 | C33 | H33 | 119.1° | 120.1° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 110.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C01 | H21 | 120.0° | 120.0° |
| H27 | C21 | H28 | 109.5° | 109.5° |
| H35 | C36 | H36 | 109.5° | 109.9° |
| H37 | C37 | H38 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | N26 | C22 | C21 | 179.8° | 179.9° |
| N25 | N26 | C22 | N23 | 0.3° | 0.3° |
| N26 | N25 | N24 | N23 | 0.0° | 0.1° |
| C22 | N26 | N25 | N24 | 0.2° | 0.3° |
| N26 | C22 | C21 | N23 | 179.4° | 179.8° |
| N26 | C22 | N23 | N24 | 0.3° | 0.2° |
| N26 | C22 | C21 | C20 | 174.7° | 55.2° |
| N26 | C22 | C21 | H27 | 65.0° | 175.3° |
| N26 | C22 | C21 | H28 | 54.4° | 64.8° |
| N26 | C22 | N23 | H39 | 179.7° | 179.9° |
| N25 | N24 | N23 | C22 | 0.2° | 0.0° |
| N25 | N24 | N23 | H39 | 179.7° | 180.0° |
| C21 | C22 | N23 | N24 | 179.8° | 180.0° |
| C22 | C21 | C20 | H27 | 120.3° | 120.0° |
| C22 | C21 | C20 | H28 | 120.3° | 119.9° |
| C22 | C21 | C20 | C19 | 141.3° | 180.0° |
| C22 | C21 | C20 | H8 | 98.3° | 60.0° |
| C22 | C21 | C20 | H9 | 20.9° | 60.0° |
| C22 | C21 | H27 | H28 | 119.0° | 119.9° |
| C21 | C22 | N23 | H39 | 0.2° | 0.0° |
| C22 | N23 | N24 | H39 | 180.0° | 179.9° |
| N23 | C22 | C21 | C20 | 5.9° | 125.0° |
| N23 | C22 | C21 | H27 | 114.4° | 4.9° |
| N23 | C22 | C21 | H28 | 126.2° | 115.1° |
| C21 | C20 | C19 | H8 | 120.4° | 120.0° |
| C21 | C20 | C19 | H9 | 120.4° | 120.0° |
| C21 | C20 | C19 | C18 | 155.4° | 180.0° |
| C21 | C20 | H8 | H9 | 118.9° | 120.0° |
| C21 | C20 | C19 | H16 | 35.0° | 60.0° |
| C21 | C20 | C19 | H17 | 84.2° | 60.0° |
| C20 | C21 | H27 | H28 | 119.0° | 120.0° |
| C20 | C19 | C18 | H16 | 120.4° | 120.0° |
| C20 | C19 | C18 | H17 | 120.3° | 119.9° |
| C20 | C19 | C18 | C17 | 82.1° | 180.0° |
| C20 | C19 | C18 | H4 | 157.3° | 60.0° |
| C20 | C19 | C18 | H5 | 38.4° | 60.1° |
| C19 | C20 | H8 | H9 | 118.9° | 120.0° |
| C20 | C19 | H16 | H17 | 118.9° | 120.0° |
| C19 | C20 | C21 | H27 | 21.0° | 60.0° |
| C19 | C20 | C21 | H28 | 98.4° | 60.0° |
| C19 | C18 | C17 | H4 | 120.6° | 120.1° |
| C19 | C18 | C17 | H5 | 120.5° | 120.0° |
| C19 | C18 | C17 | C16 | 87.3° | 180.0° |
| C19 | C18 | H4 | H5 | 118.4° | 120.0° |
| C18 | C19 | C20 | H8 | 84.2° | 60.0° |
| C18 | C19 | C20 | H9 | 35.0° | 60.0° |
| C19 | C18 | C17 | H12 | 152.2° | 60.0° |
| C19 | C18 | C17 | H13 | 33.1° | 59.9° |
| C18 | C19 | H16 | H17 | 118.9° | 120.0° |
| C05 | C06 | C07 | H24 | 180.0° | 179.9° |
| C06 | C05 | C04 | H23 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.4° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | H22 | 179.9° | 180.0° |
| C05 | C06 | C07 | H25 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C07 | C08 | H25 | 180.0° | 179.6° |
| C06 | C07 | C08 | C03 | 0.0° | 0.6° |
| C07 | C06 | C05 | H23 | 179.9° | 180.0° |
| C06 | C07 | C08 | H26 | 180.0° | 179.9° |
| C05 | C04 | C03 | H22 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.1° | 0.2° |
| C05 | C04 | C03 | C02 | 180.0° | 180.0° |
| C04 | C05 | C06 | H24 | 179.9° | 180.0° |
| C07 | C08 | C03 | C04 | 0.0° | 0.6° |
| C07 | C08 | C03 | H26 | 180.0° | 179.4° |
| C07 | C08 | C03 | C02 | 180.0° | 179.7° |
| C08 | C07 | C06 | H24 | 180.0° | 179.7° |
| C18 | C17 | C16 | H12 | 120.5° | 120.0° |
| C18 | C17 | C16 | H13 | 120.4° | 120.0° |
| C18 | C17 | C16 | C15 | 111.2° | 180.0° |
| C17 | C18 | H4 | H5 | 118.3° | 120.0° |
| C18 | C17 | C16 | H10 | 128.2° | 60.0° |
| C18 | C17 | C16 | H11 | 9.5° | 60.0° |
| C18 | C17 | H12 | H13 | 118.6° | 120.0° |
| C17 | C18 | C19 | H16 | 38.2° | 60.0° |
| C17 | C18 | C19 | H17 | 157.5° | 60.1° |
| C04 | C03 | C08 | C02 | 179.9° | 179.8° |
| C04 | C03 | C02 | C01 | 71.7° | 69.7° |
| C04 | C03 | C02 | C09 | 108.3° | 110.3° |
| C03 | C04 | C05 | H23 | 179.9° | 180.0° |
| C04 | C03 | C08 | H26 | 179.9° | 180.0° |
| C17 | C16 | C15 | H10 | 120.7° | 120.0° |
| C17 | C16 | C15 | H11 | 120.7° | 120.0° |
| C17 | C16 | C15 | C14 | 104.7° | 180.0° |
| C17 | C16 | C15 | H1 | 134.7° | 60.0° |
| C17 | C16 | C15 | H2 | 15.9° | 60.0° |
| C16 | C17 | C18 | H4 | 33.2° | 60.0° |
| C16 | C17 | C18 | H5 | 152.1° | 60.0° |
| C17 | C16 | H10 | H11 | 118.0° | 120.0° |
| C16 | C17 | H12 | H13 | 118.7° | 120.0° |
| C08 | C03 | C02 | C01 | 108.2° | 110.5° |
| C08 | C03 | C02 | C09 | 71.8° | 69.5° |
| C08 | C03 | C04 | H22 | 179.9° | 179.8° |
| C03 | C08 | C07 | H25 | 180.0° | 179.7° |
| C03 | C02 | C01 | C09 | 180.0° | 180.0° |
| C03 | C02 | C09 | C10 | 39.7° | 54.3° |
| C03 | C02 | C09 | C27 | 77.0° | 62.9° |
| C03 | C02 | C09 | C37 | 154.8° | 171.8° |
| C03 | C02 | C01 | H20 | 180.0° | 4.5° |
| C03 | C02 | C01 | H21 | 0.0° | 175.6° |
| C02 | C03 | C04 | H22 | 0.0° | 0.0° |
| C02 | C03 | C08 | H26 | 0.0° | 0.2° |
| C16 | C15 | C14 | H1 | 120.6° | 120.0° |
| C16 | C15 | C14 | H2 | 120.6° | 120.0° |
| C16 | C15 | C14 | C13 | 142.8° | 180.0° |
| C16 | C15 | H1 | H2 | 118.2° | 120.0° |
| C15 | C16 | H10 | H11 | 118.0° | 120.0° |
| C15 | C16 | C17 | H12 | 9.3° | 60.0° |
| C15 | C16 | C17 | H13 | 128.4° | 60.0° |
| C16 | C15 | C14 | H18 | 96.3° | 60.0° |
| C16 | C15 | C14 | H19 | 22.0° | 60.0° |
| C01 | C02 | C09 | C10 | 140.3° | 125.7° |
| C01 | C02 | C09 | C27 | 103.0° | 117.1° |
| C01 | C02 | C09 | C37 | 25.2° | 8.1° |
| C02 | C01 | H20 | H21 | 180.0° | 179.9° |
| C02 | C09 | C10 | C27 | 123.4° | 121.5° |
| C02 | C09 | C10 | C37 | 121.2° | 121.6° |
| C02 | C09 | C10 | C11 | 118.7° | 95.9° |
| C02 | C09 | C10 | C34 | 119.4° | 151.0° |
| C02 | C09 | C27 | C37 | 129.7° | 125.7° |
| C02 | C09 | C27 | C12 | 112.7° | 104.3° |
| C02 | C09 | C27 | C28 | 61.0° | 75.6° |
| C02 | C09 | C37 | C36 | 138.5° | 151.7° |
| C02 | C09 | C10 | H3 | 0.3° | 25.8° |
| C09 | C02 | C01 | H20 | 0.0° | 175.5° |
| C09 | C02 | C01 | H21 | 180.0° | 4.4° |
| C02 | C09 | C37 | H37 | 101.7° | 90.5° |
| C02 | C09 | C37 | H38 | 18.6° | 31.2° |
| C15 | C14 | C13 | H18 | 120.9° | 120.0° |
| C15 | C14 | C13 | H19 | 120.8° | 120.0° |
| C15 | C14 | C13 | C12 | 110.4° | 180.0° |
| C14 | C15 | H1 | H2 | 118.2° | 120.0° |
| C15 | C14 | C13 | H6 | 10.8° | 60.0° |
| C15 | C14 | C13 | H7 | 128.3° | 60.0° |
| C14 | C15 | C16 | H10 | 16.0° | 60.0° |
| C14 | C15 | C16 | H11 | 134.7° | 60.0° |
| C15 | C14 | H18 | H19 | 117.3° | 120.0° |
| C14 | C13 | C12 | C11 | 93.7° | 85.0° |
| C14 | C13 | C12 | C27 | 74.1° | 94.7° |
| C14 | C13 | C12 | H6 | 121.2° | 120.0° |
| C14 | C13 | C12 | H7 | 121.2° | 120.0° |
| C13 | C14 | C15 | H1 | 22.2° | 60.0° |
| C13 | C14 | C15 | H2 | 96.6° | 60.0° |
| C14 | C13 | H6 | H7 | 116.0° | 120.0° |
| C13 | C14 | H18 | H19 | 117.3° | 120.0° |
| C09 | C10 | C11 | C34 | 117.8° | 110.8° |
| C09 | C10 | C11 | H3 | 118.8° | 121.8° |
| C09 | C10 | C34 | H3 | 119.1° | 125.0° |
| C09 | C10 | C34 | O35 | 95.1° | 136.9° |
| C10 | C09 | C27 | C37 | 110.6° | 112.7° |
| C09 | C10 | C11 | C12 | 1.2° | 25.4° |
| C10 | C09 | C27 | C12 | 7.0° | 17.2° |
| C10 | C09 | C27 | C28 | 179.3° | 162.9° |
| C09 | C10 | C34 | C36 | 22.5° | 17.5° |
| C10 | C09 | C37 | C36 | 19.9° | 30.0° |
| C09 | C10 | C11 | H14 | 120.8° | 93.4° |
| C09 | C10 | C11 | H15 | 118.3° | 144.3° |
| C09 | C10 | C34 | H34 | 141.3° | 102.0° |
| C10 | C09 | C37 | H37 | 139.7° | 147.8° |
| C10 | C09 | C37 | H38 | 99.9° | 90.4° |
| C11 | C10 | C34 | H3 | 123.5° | 127.1° |
| C11 | C10 | C34 | O35 | 147.4° | 115.2° |
| C11 | C10 | C09 | C27 | 4.6° | 25.6° |
| C11 | C10 | C09 | C37 | 120.1° | 142.5° |
| C10 | C11 | C12 | H14 | 119.6° | 118.8° |
| C10 | C11 | C12 | H15 | 119.6° | 118.8° |
| C10 | C11 | C12 | C27 | 3.2° | 16.8° |
| C10 | C11 | C12 | C13 | 166.7° | 163.0° |
| C11 | C10 | C34 | C36 | 94.9° | 125.4° |
| C10 | C11 | H14 | H15 | 121.3° | 122.3° |
| C11 | C10 | C34 | H34 | 23.8° | 5.9° |
| C10 | C34 | O35 | C36 | 116.0° | 118.0° |
| C10 | C34 | O35 | H34 | 122.3° | 121.0° |
| C34 | C10 | C09 | C27 | 117.2° | 87.5° |
| C34 | C10 | C09 | C37 | 1.8° | 29.4° |
| C34 | C10 | C11 | C12 | 116.6° | 85.4° |
| C10 | C34 | C36 | H34 | 118.5° | 119.5° |
| C10 | C34 | C36 | C37 | 34.0° | 1.0° |
| C34 | C10 | C11 | H14 | 3.0° | 155.8° |
| C34 | C10 | C11 | H15 | 123.9° | 33.5° |
| C10 | C34 | C36 | H35 | 152.9° | 119.6° |
| C10 | C34 | C36 | H36 | 84.9° | 119.4° |
| C10 | C34 | O35 | H40 | 180.0° | 180.0° |
| C30 | C29 | C28 | H29 | 180.0° | 179.9° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C30 | C29 | C28 | C27 | 179.8° | 180.0° |
| C30 | C29 | C28 | C33 | 0.5° | 0.2° |
| C29 | C30 | C31 | C32 | 0.1° | 0.0° |
| C29 | C30 | C31 | H31 | 179.8° | 180.0° |
| C29 | C28 | C27 | C09 | 68.8° | 69.2° |
| C28 | C29 | C30 | C31 | 0.4° | 0.1° |
| C29 | C28 | C27 | C12 | 103.8° | 110.9° |
| C29 | C28 | C27 | C33 | 179.2° | 179.7° |
| C29 | C28 | C33 | C32 | 0.5° | 0.6° |
| C28 | C29 | C30 | H30 | 179.6° | 180.0° |
| C29 | C28 | C33 | H33 | 179.5° | 179.7° |
| O35 | C34 | C36 | H34 | 122.9° | 121.1° |
| O35 | C34 | C36 | C37 | 84.6° | 118.4° |
| O35 | C34 | C10 | H3 | 23.9° | 11.9° |
| O35 | C34 | C36 | H35 | 34.3° | 0.2° |
| O35 | C34 | C36 | H36 | 156.5° | 121.2° |
| C09 | C27 | C12 | C11 | 6.5° | 0.3° |
| C09 | C27 | C12 | C28 | 173.1° | 179.9° |
| C09 | C27 | C12 | C13 | 162.2° | 180.0° |
| C09 | C27 | C28 | C33 | 111.9° | 111.1° |
| C27 | C09 | C37 | C36 | 91.0° | 82.6° |
| C27 | C09 | C10 | H3 | 123.7° | 147.3° |
| C27 | C09 | C37 | H37 | 28.9° | 35.3° |
| C27 | C09 | C37 | H38 | 149.2° | 157.0° |
| C37 | C09 | C27 | C12 | 117.6° | 129.9° |
| C37 | C09 | C27 | C28 | 68.7° | 50.2° |
| C09 | C37 | C36 | C34 | 33.6° | 19.3° |
| C09 | C37 | C36 | H37 | 119.8° | 118.4° |
| C09 | C37 | C36 | H38 | 119.8° | 119.6° |
| C37 | C09 | C10 | H3 | 120.9° | 95.8° |
| C09 | C37 | C36 | H35 | 152.4° | 138.3° |
| C09 | C37 | C36 | H36 | 85.3° | 100.5° |
| C09 | C37 | H37 | H38 | 120.5° | 121.7° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.1° | 0.4° |
| C31 | C30 | C29 | H29 | 179.6° | 180.0° |
| C30 | C31 | C32 | H32 | 179.9° | 180.0° |
| C11 | C12 | C27 | C13 | 168.7° | 179.8° |
| C11 | C12 | C27 | C28 | 179.7° | 179.8° |
| C12 | C11 | C10 | H3 | 120.1° | 147.3° |
| C11 | C12 | C13 | H6 | 27.5° | 35.0° |
| C11 | C12 | C13 | H7 | 145.1° | 155.0° |
| C12 | C11 | H14 | H15 | 121.3° | 122.3° |
| C12 | C27 | C28 | C33 | 75.4° | 68.8° |
| C27 | C12 | C13 | H6 | 164.6° | 145.3° |
| C27 | C12 | C13 | H7 | 47.1° | 25.2° |
| C27 | C12 | C11 | H14 | 116.4° | 102.0° |
| C27 | C12 | C11 | H15 | 122.8° | 135.6° |
| C28 | C27 | C12 | C13 | 10.9° | 0.0° |
| C27 | C28 | C33 | C32 | 179.7° | 179.7° |
| C27 | C28 | C29 | H29 | 0.2° | 0.0° |
| C27 | C28 | C33 | H33 | 0.3° | 0.0° |
| C12 | C13 | H6 | H7 | 116.0° | 120.1° |
| C13 | C12 | C11 | H14 | 73.7° | 78.2° |
| C13 | C12 | C11 | H15 | 47.1° | 44.1° |
| C12 | C13 | C14 | H18 | 128.7° | 60.0° |
| C12 | C13 | C14 | H19 | 10.4° | 60.0° |
| C34 | C36 | C37 | H35 | 118.8° | 119.0° |
| C34 | C36 | C37 | H36 | 118.9° | 119.8° |
| C36 | C34 | C10 | H3 | 141.6° | 107.5° |
| C34 | C36 | H35 | H36 | 123.3° | 121.0° |
| C34 | C36 | C37 | H37 | 153.4° | 137.8° |
| C34 | C36 | C37 | H38 | 86.2° | 100.2° |
| C36 | C34 | O35 | H40 | 64.0° | 62.0° |
| C28 | C33 | C32 | C31 | 0.2° | 0.7° |
| C28 | C33 | C32 | H33 | 180.0° | 179.7° |
| C33 | C28 | C29 | H29 | 179.4° | 179.7° |
| C28 | C33 | C32 | H32 | 179.8° | 179.7° |
| C37 | C36 | C34 | H34 | 152.5° | 120.5° |
| C37 | C36 | H35 | H36 | 123.3° | 121.7° |
| C36 | C37 | H37 | H38 | 120.5° | 122.7° |
| C31 | C32 | C33 | H32 | 180.0° | 179.7° |
| C32 | C31 | C30 | H30 | 179.8° | 179.9° |
| C31 | C32 | C33 | H33 | 179.8° | 179.6° |
| C33 | C32 | C31 | H31 | 179.9° | 179.7° |
| H1 | C15 | C16 | H10 | 104.6° | 60.0° |
| H1 | C15 | C16 | H11 | 14.1° | 180.0° |
| H1 | C15 | C14 | H18 | 143.1° | 180.0° |
| H1 | C15 | C14 | H19 | 98.6° | 60.0° |
| H2 | C15 | C16 | H10 | 136.6° | 180.0° |
| H2 | C15 | C16 | H11 | 104.7° | 60.0° |
| H2 | C15 | C14 | H18 | 24.3° | 60.0° |
| H2 | C15 | C14 | H19 | 142.6° | 180.0° |
| H3 | C10 | C11 | H14 | 120.4° | 28.4° |
| H3 | C10 | C11 | H15 | 0.5° | 93.9° |
| H3 | C10 | C34 | H34 | 99.7° | 133.0° |
| H4 | C18 | C17 | H12 | 87.2° | 60.1° |
| H4 | C18 | C17 | H13 | 153.7° | 180.0° |
| H4 | C18 | C19 | H16 | 82.3° | 180.0° |
| H4 | C18 | C19 | H17 | 37.0° | 60.0° |
| H5 | C18 | C17 | H12 | 31.7° | 179.9° |
| H5 | C18 | C17 | H13 | 87.4° | 60.0° |
| H5 | C18 | C19 | H16 | 158.8° | 60.0° |
| H5 | C18 | C19 | H17 | 81.9° | 180.0° |
| H6 | C13 | C14 | H18 | 110.0° | 60.0° |
| H6 | C13 | C14 | H19 | 131.7° | 180.0° |
| H7 | C13 | C14 | H18 | 7.5° | 180.0° |
| H7 | C13 | C14 | H19 | 110.9° | 60.0° |
| H8 | C20 | C19 | H16 | 155.4° | 180.0° |
| H8 | C20 | C19 | H17 | 36.1° | 60.0° |
| H8 | C20 | C21 | H27 | 141.4° | 180.0° |
| H8 | C20 | C21 | H28 | 22.0° | 59.9° |
| H9 | C20 | C19 | H16 | 85.4° | 60.0° |
| H9 | C20 | C19 | H17 | 155.4° | 180.0° |
| H9 | C20 | C21 | H27 | 99.4° | 60.0° |
| H9 | C20 | C21 | H28 | 141.2° | 180.0° |
| H10 | C16 | C17 | H12 | 111.3° | 60.1° |
| H10 | C16 | C17 | H13 | 7.8° | 180.0° |
| H11 | C16 | C17 | H12 | 130.0° | 179.9° |
| H11 | C16 | C17 | H13 | 110.9° | 60.0° |
| H22 | C04 | C05 | H23 | 0.1° | 0.1° |
| H23 | C05 | C06 | H24 | 0.1° | 0.0° |
| H24 | C06 | C07 | H25 | 0.0° | 0.0° |
| H25 | C07 | C08 | H26 | 0.0° | 0.3° |
| H29 | C29 | C30 | H30 | 0.4° | 0.1° |
| H30 | C30 | C31 | H31 | 0.2° | 0.1° |
| H31 | C31 | C32 | H32 | 0.1° | 0.0° |
| H32 | C32 | C33 | H33 | 0.3° | 0.0° |
| H34 | C34 | C36 | H35 | 88.6° | 120.9° |
| H34 | C34 | C36 | H36 | 33.7° | 0.1° |
| H34 | C34 | O35 | H40 | 57.7° | 59.0° |
| H35 | C36 | C37 | H37 | 87.8° | 103.2° |
| H35 | C36 | C37 | H38 | 32.6° | 18.7° |
| H36 | C36 | C37 | H37 | 34.5° | 18.0° |
| H36 | C36 | C37 | H38 | 154.9° | 139.9° |
