S03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N33 | C1 | sing | 1.38Å | 1.36Å | |
| N33 | H331 | sing | 0.97Å | 1.00Å | |
| N33 | H332 | sing | 0.97Å | 1.00Å | |
| C1 | N6 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C9 | sing | 1.47Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | O16 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | N7 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | N4 | doub | 1.33Å | 1.44Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| N7 | C18 | sing | 1.40Å | 1.36Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | N26 | sing | 1.47Å | 1.46Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N26 | C27 | sing | 1.47Å | 1.45Å | |
| N26 | C31 | sing | 1.47Å | 1.46Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C29 | O32 | sing | 1.43Å | 1.43Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N33 | H331 | 109.5° | 120.0° |
| C1 | N33 | H332 | 109.5° | 120.0° |
| N33 | C1 | N6 | 118.8° | 120.8° |
| N33 | C1 | C2 | 123.8° | 120.8° |
| H331 | N33 | H332 | 109.5° | 120.0° |
| N6 | C1 | C2 | 117.5° | 118.4° |
| C1 | N6 | C5 | 122.2° | 120.9° |
| C1 | C2 | C9 | 133.8° | 135.1° |
| C1 | C2 | C3 | 121.1° | 118.7° |
| N6 | C5 | N4 | 122.7° | 122.7° |
| N6 | C5 | H5 | 118.7° | 118.6° |
| N4 | C5 | H5 | 118.6° | 118.7° |
| C5 | N4 | C3 | 117.0° | 120.7° |
| C9 | C2 | C3 | 105.1° | 106.2° |
| C2 | C9 | C10 | 127.2° | 126.7° |
| C2 | C9 | C8 | 110.1° | 106.6° |
| C2 | C3 | N4 | 119.6° | 118.5° |
| C2 | C3 | N7 | 109.4° | 107.4° |
| C10 | C9 | C8 | 122.6° | 126.7° |
| C9 | C10 | C11 | 124.0° | 120.1° |
| C9 | C10 | C15 | 116.9° | 120.1° |
| C9 | C8 | N7 | 104.5° | 109.6° |
| C9 | C8 | H8 | 127.8° | 125.2° |
| C11 | C10 | C15 | 119.1° | 119.8° |
| C10 | C11 | C12 | 120.0° | 119.9° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C15 | C14 | 121.6° | 119.8° |
| C10 | C15 | H15 | 119.2° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C11 | C12 | H12 | 119.9° | 119.9° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.2° | 120.2° |
| C12 | C13 | H13 | 120.4° | 119.9° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| C13 | C14 | O16 | 124.0° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| O16 | C14 | C15 | 116.0° | 120.0° |
| C14 | O16 | C17 | 122.4° | 106.8° |
| C14 | C15 | H15 | 119.2° | 120.1° |
| O16 | C17 | H171 | 109.4° | 109.4° |
| O16 | C17 | H172 | 109.5° | 109.5° |
| O16 | C17 | H173 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| N7 | C8 | H8 | 127.8° | 125.2° |
| C8 | N7 | C3 | 110.9° | 110.2° |
| C8 | N7 | C18 | 122.5° | 124.9° |
| N4 | C3 | N7 | 131.0° | 134.1° |
| C3 | N7 | C18 | 126.5° | 124.9° |
| N7 | C18 | C19 | 126.4° | 120.1° |
| N7 | C18 | C23 | 119.9° | 120.1° |
| C19 | C18 | C23 | 113.6° | 119.8° |
| C18 | C19 | C20 | 123.4° | 120.0° |
| C18 | C19 | H19 | 118.3° | 120.0° |
| C18 | C23 | C22 | 123.9° | 120.0° |
| C18 | C23 | H23 | 118.1° | 120.0° |
| C20 | C19 | H19 | 118.3° | 120.0° |
| C19 | C20 | C21 | 120.7° | 120.1° |
| C19 | C20 | H20 | 119.6° | 120.0° |
| C21 | C20 | H20 | 119.6° | 119.9° |
| C20 | C21 | C22 | 115.9° | 120.1° |
| C20 | C21 | C24 | 129.1° | 120.0° |
| C22 | C23 | H23 | 118.1° | 120.1° |
| C23 | C22 | C21 | 122.4° | 120.1° |
| C23 | C22 | H22 | 118.8° | 120.0° |
| C21 | C22 | H22 | 118.8° | 120.0° |
| C22 | C21 | C24 | 114.9° | 119.9° |
| C21 | C24 | N26 | 123.2° | 109.5° |
| C21 | C24 | H241 | 101.9° | 109.5° |
| C21 | C24 | H242 | 105.1° | 109.5° |
| N26 | C24 | H241 | 101.9° | 109.5° |
| N26 | C24 | H242 | 105.1° | 109.5° |
| C24 | N26 | C27 | 120.0° | 106.7° |
| C24 | N26 | C31 | 119.8° | 106.7° |
| H241 | C24 | H242 | 121.0° | 109.5° |
| C27 | N26 | C31 | 114.6° | 107.3° |
| N26 | C27 | C28 | 111.3° | 109.8° |
| N26 | C27 | H271 | 108.4° | 109.5° |
| N26 | C27 | H272 | 108.8° | 109.4° |
| N26 | C31 | C30 | 109.8° | 109.8° |
| N26 | C31 | H311 | 109.3° | 109.4° |
| N26 | C31 | H312 | 109.4° | 109.5° |
| C28 | C27 | H271 | 108.5° | 109.4° |
| C28 | C27 | H272 | 108.9° | 109.4° |
| C27 | C28 | C29 | 119.0° | 109.2° |
| C27 | C28 | H281 | 104.2° | 109.5° |
| C27 | C28 | H282 | 106.4° | 109.5° |
| H271 | C27 | H272 | 110.9° | 109.4° |
| C29 | C28 | H281 | 104.2° | 109.6° |
| C29 | C28 | H282 | 106.4° | 109.5° |
| C28 | C29 | C30 | 115.3° | 108.9° |
| C28 | C29 | O32 | 109.3° | 109.5° |
| C28 | C29 | H29 | 106.3° | 109.6° |
| H281 | C28 | H282 | 117.3° | 109.6° |
| C30 | C31 | H311 | 109.3° | 109.4° |
| C30 | C31 | H312 | 109.4° | 109.5° |
| C31 | C30 | C29 | 115.5° | 109.2° |
| C31 | C30 | H301 | 106.1° | 109.5° |
| C31 | C30 | H302 | 107.5° | 109.5° |
| H311 | C31 | H312 | 109.7° | 109.4° |
| C29 | C30 | H301 | 106.1° | 109.5° |
| C29 | C30 | H302 | 107.5° | 109.6° |
| C30 | C29 | O32 | 111.9° | 109.6° |
| C30 | C29 | H29 | 103.4° | 109.7° |
| H301 | C30 | H302 | 114.4° | 109.6° |
| O32 | C29 | H29 | 110.2° | 109.6° |
| C29 | O32 | H32 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N33 | H331 | H332 | 120.0° | 179.9° |
| N33 | C1 | N6 | C2 | 179.6° | 179.8° |
| N33 | C1 | N6 | C5 | 179.5° | 180.0° |
| N33 | C1 | C2 | C9 | 1.3° | 0.7° |
| N33 | C1 | C2 | C3 | 179.2° | 179.6° |
| H331 | N33 | C1 | N6 | 144.0° | 0.1° |
| H331 | N33 | C1 | C2 | 35.6° | 179.7° |
| H332 | N33 | C1 | N6 | 96.0° | 180.0° |
| H332 | N33 | C1 | C2 | 84.4° | 0.2° |
| C1 | N6 | C5 | N4 | 0.0° | 0.1° |
| C1 | N6 | C5 | H5 | 180.0° | 179.9° |
| N6 | C1 | C2 | C9 | 178.2° | 179.5° |
| N6 | C1 | C2 | C3 | 0.4° | 0.6° |
| C2 | C1 | N6 | C5 | 0.1° | 0.2° |
| C1 | C2 | C9 | C3 | 178.1° | 179.0° |
| C1 | C2 | C9 | C10 | 4.2° | 0.8° |
| C1 | C2 | C9 | C8 | 179.8° | 179.4° |
| C1 | C2 | C3 | N4 | 0.5° | 0.7° |
| C1 | C2 | C3 | N7 | 179.0° | 179.6° |
| N6 | C5 | N4 | H5 | 180.0° | 180.0° |
| N6 | C5 | N4 | C3 | 0.1° | 0.0° |
| C5 | N4 | C3 | C2 | 0.3° | 0.4° |
| C5 | N4 | C3 | N7 | 178.5° | 180.0° |
| H5 | C5 | N4 | C3 | 179.9° | 180.0° |
| C2 | C9 | C10 | C8 | 175.1° | 179.7° |
| C2 | C9 | C10 | C11 | 130.4° | 50.3° |
| C2 | C9 | C10 | C15 | 52.4° | 129.9° |
| C2 | C9 | C8 | N7 | 0.9° | 0.3° |
| C2 | C9 | C8 | H8 | 179.1° | 179.7° |
| C9 | C2 | C3 | N4 | 178.9° | 179.9° |
| C9 | C2 | C3 | N7 | 2.6° | 0.5° |
| C3 | C2 | C9 | C10 | 177.7° | 179.8° |
| C3 | C2 | C9 | C8 | 2.1° | 0.4° |
| C2 | C3 | N7 | C8 | 2.1° | 0.3° |
| C2 | C3 | N4 | N7 | 178.2° | 179.6° |
| C2 | C3 | N7 | C18 | 177.5° | 179.7° |
| C9 | C10 | C11 | C15 | 177.2° | 179.8° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C11 | H11 | 1.5° | 0.0° |
| C9 | C10 | C15 | C14 | 178.4° | 179.7° |
| C9 | C10 | C15 | H15 | 1.5° | 0.2° |
| C10 | C9 | C8 | N7 | 176.7° | 179.9° |
| C10 | C9 | C8 | H8 | 3.3° | 0.1° |
| C8 | C9 | C10 | C11 | 54.6° | 130.0° |
| C8 | C9 | C10 | C15 | 122.7° | 49.8° |
| C9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C9 | C8 | N7 | C3 | 0.8° | 0.0° |
| C9 | C8 | N7 | C18 | 176.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C10 | C15 | C14 | 1.1° | 0.5° |
| C11 | C10 | C15 | H15 | 178.9° | 180.0° |
| C15 | C10 | C11 | C12 | 1.3° | 0.2° |
| C15 | C10 | C11 | H11 | 178.7° | 179.8° |
| C10 | C15 | C14 | C13 | 0.2° | 0.5° |
| C10 | C15 | C14 | O16 | 178.8° | 179.8° |
| C10 | C15 | C14 | H15 | 180.0° | 179.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.3° | 180.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | O16 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.3° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C13 | C14 | O16 | C15 | 178.9° | 179.7° |
| C13 | C14 | O16 | C17 | 38.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| H13 | C13 | C14 | O16 | 0.6° | 0.0° |
| H13 | C13 | C14 | C15 | 179.5° | 179.7° |
| C14 | O16 | C17 | H171 | 117.3° | 60.0° |
| C14 | O16 | C17 | H172 | 122.7° | 180.0° |
| C14 | O16 | C17 | H173 | 2.7° | 60.0° |
| O16 | C14 | C15 | H15 | 1.2° | 0.2° |
| C15 | C14 | O16 | C17 | 142.8° | 179.7° |
| O16 | C17 | H171 | H172 | 120.0° | 120.0° |
| O16 | C17 | H171 | H173 | 120.0° | 119.9° |
| O16 | C17 | H172 | H173 | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| C8 | N7 | C3 | N4 | 179.5° | 179.9° |
| C8 | N7 | C3 | C18 | 175.3° | 180.0° |
| C8 | N7 | C18 | C19 | 52.7° | 50.0° |
| C8 | N7 | C18 | C23 | 124.4° | 129.7° |
| H8 | C8 | N7 | C3 | 179.2° | 180.0° |
| H8 | C8 | N7 | C18 | 3.7° | 0.0° |
| N4 | C3 | N7 | C18 | 4.2° | 0.1° |
| C3 | N7 | C18 | C19 | 132.5° | 130.0° |
| C3 | N7 | C18 | C23 | 50.4° | 50.3° |
| N7 | C18 | C19 | C23 | 177.3° | 179.7° |
| N7 | C18 | C19 | C20 | 178.8° | 179.9° |
| N7 | C18 | C19 | H19 | 1.1° | 0.1° |
| N7 | C18 | C23 | C22 | 178.8° | 179.8° |
| N7 | C18 | C23 | H23 | 1.2° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.2° | 0.0° |
| C18 | C19 | C20 | H20 | 178.9° | 180.0° |
| C19 | C18 | C23 | C22 | 1.4° | 0.5° |
| C19 | C18 | C23 | H23 | 178.7° | 179.9° |
| C23 | C18 | C19 | C20 | 1.6° | 0.2° |
| C23 | C18 | C19 | H19 | 178.4° | 179.8° |
| C18 | C23 | C22 | H23 | 180.0° | 179.6° |
| C18 | C23 | C22 | C21 | 0.7° | 0.5° |
| C18 | C23 | C22 | H22 | 179.3° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C19 | C20 | C21 | C24 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 178.8° | 180.0° |
| H19 | C19 | C20 | H20 | 1.2° | 0.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.2° |
| C20 | C21 | C22 | C24 | 180.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C20 | C21 | C24 | N26 | 8.9° | 90.0° |
| C20 | C21 | C24 | H241 | 121.8° | 150.0° |
| C20 | C21 | C24 | H242 | 111.2° | 30.0° |
| H20 | C20 | C21 | C22 | 179.7° | 180.0° |
| H20 | C20 | C21 | C24 | 0.3° | 0.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C23 | C22 | C21 | C24 | 179.9° | 179.8° |
| H23 | C23 | C22 | C21 | 179.3° | 179.9° |
| H23 | C23 | C22 | H22 | 0.7° | 0.1° |
| C22 | C21 | C24 | N26 | 171.2° | 90.0° |
| C22 | C21 | C24 | H241 | 58.3° | 30.0° |
| C22 | C21 | C24 | H242 | 68.8° | 150.0° |
| H22 | C22 | C21 | C24 | 0.1° | 0.0° |
| C21 | C24 | N26 | H241 | 112.9° | 120.0° |
| C21 | C24 | N26 | H242 | 120.0° | 120.0° |
| C21 | C24 | H241 | H242 | 115.9° | 120.0° |
| C21 | C24 | N26 | C27 | 90.2° | 170.0° |
| C21 | C24 | N26 | C31 | 117.6° | 55.5° |
| N26 | C24 | H241 | H242 | 116.0° | 120.0° |
| C24 | N26 | C27 | C31 | 153.5° | 114.1° |
| C24 | N26 | C27 | C28 | 96.9° | 179.7° |
| C24 | N26 | C27 | H271 | 143.9° | 59.6° |
| C24 | N26 | C27 | H272 | 23.1° | 60.2° |
| C24 | N26 | C31 | C30 | 88.8° | 179.7° |
| C24 | N26 | C31 | H311 | 31.1° | 60.2° |
| C24 | N26 | C31 | H312 | 151.2° | 59.6° |
| H241 | C24 | N26 | C27 | 22.7° | 50.0° |
| H241 | C24 | N26 | C31 | 129.4° | 64.5° |
| H242 | C24 | N26 | C27 | 149.7° | 70.0° |
| H242 | C24 | N26 | C31 | 2.4° | 175.5° |
| N26 | C27 | C28 | H271 | 119.2° | 120.1° |
| N26 | C27 | C28 | H272 | 120.0° | 120.1° |
| N26 | C27 | H271 | H272 | 119.5° | 119.9° |
| N26 | C27 | C28 | C29 | 32.2° | 61.4° |
| N26 | C27 | C28 | H281 | 147.6° | 178.7° |
| N26 | C27 | C28 | H282 | 87.8° | 58.5° |
| C27 | N26 | C31 | C30 | 64.8° | 65.7° |
| C27 | N26 | C31 | H311 | 175.4° | 174.3° |
| C27 | N26 | C31 | H312 | 55.2° | 54.5° |
| C31 | N26 | C27 | C28 | 56.5° | 65.7° |
| C31 | N26 | C27 | H271 | 62.7° | 54.4° |
| C31 | N26 | C27 | H272 | 176.5° | 174.3° |
| N26 | C31 | C30 | H311 | 119.9° | 120.0° |
| N26 | C31 | C30 | H312 | 120.0° | 120.1° |
| N26 | C31 | H311 | H312 | 119.9° | 119.9° |
| N26 | C31 | C30 | C29 | 47.0° | 61.4° |
| N26 | C31 | C30 | H301 | 70.3° | 178.7° |
| N26 | C31 | C30 | H302 | 167.0° | 58.5° |
| C28 | C27 | H271 | H272 | 119.5° | 119.8° |
| C27 | C28 | C29 | H281 | 115.4° | 120.0° |
| C27 | C28 | C29 | H282 | 120.0° | 119.9° |
| C27 | C28 | H281 | H282 | 117.3° | 120.1° |
| C27 | C28 | C29 | C30 | 18.2° | 55.6° |
| C27 | C28 | C29 | O32 | 108.8° | 175.4° |
| C27 | C28 | C29 | H29 | 132.2° | 64.4° |
| H271 | C27 | C28 | C29 | 87.0° | 58.8° |
| H271 | C27 | C28 | H281 | 28.4° | 61.2° |
| H271 | C27 | C28 | H282 | 153.0° | 178.7° |
| H272 | C27 | C28 | C29 | 152.2° | 178.5° |
| H272 | C27 | C28 | H281 | 92.4° | 58.6° |
| H272 | C27 | C28 | H282 | 32.2° | 61.6° |
| C29 | C28 | H281 | H282 | 117.3° | 120.2° |
| C28 | C29 | C30 | C31 | 25.6° | 55.6° |
| C28 | C29 | C30 | O32 | 125.8° | 119.8° |
| C28 | C29 | C30 | H29 | 115.7° | 119.9° |
| C28 | C29 | C30 | H301 | 91.7° | 175.5° |
| C28 | C29 | C30 | H302 | 145.5° | 64.3° |
| C28 | C29 | O32 | H29 | 116.5° | 120.2° |
| C28 | C29 | O32 | H32 | 95.1° | 180.0° |
| H281 | C28 | C29 | C30 | 133.7° | 175.6° |
| H281 | C28 | C29 | O32 | 6.6° | 64.6° |
| H281 | C28 | C29 | H29 | 112.4° | 55.6° |
| H282 | C28 | C29 | C30 | 101.7° | 64.3° |
| H282 | C28 | C29 | O32 | 131.2° | 55.6° |
| H282 | C28 | C29 | H29 | 12.3° | 175.8° |
| C30 | C31 | H311 | H312 | 119.9° | 119.9° |
| C31 | C30 | C29 | H301 | 117.2° | 119.9° |
| C31 | C30 | C29 | H302 | 120.0° | 119.9° |
| C31 | C30 | H301 | H302 | 118.3° | 120.1° |
| C31 | C30 | C29 | O32 | 100.2° | 175.4° |
| C31 | C30 | C29 | H29 | 141.2° | 64.3° |
| H311 | C31 | C30 | C29 | 166.9° | 178.5° |
| H311 | C31 | C30 | H301 | 49.6° | 58.7° |
| H311 | C31 | C30 | H302 | 73.1° | 61.5° |
| H312 | C31 | C30 | C29 | 73.0° | 58.7° |
| H312 | C31 | C30 | H301 | 169.7° | 61.2° |
| H312 | C31 | C30 | H302 | 47.0° | 178.7° |
| C29 | C30 | H301 | H302 | 118.3° | 120.2° |
| C30 | C29 | O32 | H29 | 114.5° | 120.4° |
| C30 | C29 | O32 | H32 | 135.9° | 60.5° |
| H301 | C30 | C29 | O32 | 142.5° | 64.7° |
| H301 | C30 | C29 | H29 | 24.0° | 55.6° |
| H302 | C30 | C29 | O32 | 19.8° | 55.5° |
| H302 | C30 | C29 | H29 | 98.8° | 175.8° |
| H29 | C29 | O32 | H32 | 21.5° | 59.8° |
