A1A4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C39 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.43Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C40 | C35 | doub | 1.38Å | 1.43Å | Aromatic |
| O34 | S32 | doub | 1.42Å | 1.44Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C30 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.43Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.43Å | Aromatic |
| C35 | S32 | sing | 1.76Å | 1.88Å | |
| C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| S32 | O33 | doub | 1.42Å | 1.44Å | |
| S32 | N31 | sing | 1.66Å | 1.71Å | |
| N09 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.57Å | |
| N31 | C23 | sing | 1.47Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.60Å | |
| C08 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.61Å | |
| N03 | C04 | sing | 1.46Å | 1.49Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C06 | C05 | sing | 1.53Å | 1.57Å | |
| C22 | S21 | sing | 1.81Å | 1.89Å | |
| S21 | C13 | sing | 1.81Å | 1.89Å | |
| C13 | C02 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.09Å | 1.10Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C06 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å | |
| C29 | H27 | sing | 1.08Å | 1.08Å | |
| C30 | H28 | sing | 1.08Å | 1.08Å | |
| C36 | H29 | sing | 1.08Å | 1.08Å | |
| C37 | H30 | sing | 1.08Å | 1.08Å | |
| C38 | H31 | sing | 1.08Å | 1.08Å | |
| C39 | H32 | sing | 1.08Å | 1.08Å | |
| C40 | H33 | sing | 1.08Å | 1.08Å | |
| N03 | H34 | sing | 0.97Å | 1.00Å | |
| N31 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C30 | 121.1° | 120.0° |
| C29 | C28 | C27 | 118.6° | 120.0° |
| C29 | C28 | H26 | 120.7° | 120.0° |
| C28 | C29 | H27 | 119.5° | 120.0° |
| C29 | C30 | C25 | 120.6° | 120.0° |
| C30 | C29 | H27 | 119.5° | 120.0° |
| C29 | C30 | H28 | 119.7° | 120.0° |
| C38 | C39 | C40 | 119.0° | 120.0° |
| C39 | C38 | C37 | 119.3° | 120.0° |
| C39 | C38 | H31 | 120.4° | 119.9° |
| C38 | C39 | H32 | 120.5° | 120.0° |
| C39 | C40 | C35 | 124.2° | 120.0° |
| C40 | C39 | H32 | 120.5° | 120.0° |
| C39 | C40 | H33 | 117.9° | 120.0° |
| C28 | C27 | C26 | 120.0° | 120.0° |
| C28 | C27 | H25 | 120.0° | 120.0° |
| C27 | C28 | H26 | 120.7° | 120.0° |
| C38 | C37 | C36 | 120.3° | 120.0° |
| C38 | C37 | H30 | 119.8° | 120.0° |
| C37 | C38 | H31 | 120.3° | 120.1° |
| C40 | C35 | C36 | 114.3° | 120.0° |
| C40 | C35 | S32 | 121.8° | 120.0° |
| C35 | C40 | H33 | 117.9° | 120.0° |
| O34 | S32 | C35 | 108.9° | 106.4° |
| O34 | S32 | O33 | 102.9° | 123.2° |
| O34 | S32 | N31 | 113.9° | 106.4° |
| C11 | C10 | N09 | 120.7° | 120.8° |
| C10 | C11 | C12 | 118.9° | 119.2° |
| C11 | C10 | H1 | 119.7° | 119.6° |
| C10 | C11 | H2 | 120.6° | 120.4° |
| C10 | N09 | C08 | 120.4° | 121.7° |
| N09 | C10 | H1 | 119.6° | 119.6° |
| C11 | C12 | C07 | 120.4° | 118.4° |
| C12 | C11 | H2 | 120.5° | 120.4° |
| C11 | C12 | H3 | 119.8° | 120.8° |
| C30 | C25 | C26 | 117.6° | 120.0° |
| C30 | C25 | C24 | 122.7° | 120.0° |
| C25 | C30 | H28 | 119.7° | 120.0° |
| C37 | C36 | C35 | 122.9° | 120.0° |
| C37 | C36 | H29 | 118.5° | 120.0° |
| C36 | C37 | H30 | 119.9° | 120.0° |
| C36 | C35 | S32 | 123.9° | 120.0° |
| C35 | C36 | H29 | 118.6° | 120.0° |
| C35 | S32 | O33 | 106.9° | 106.4° |
| C35 | S32 | N31 | 115.2° | 107.2° |
| C27 | C26 | C25 | 122.1° | 120.0° |
| C27 | C26 | H24 | 119.0° | 120.0° |
| C26 | C27 | H25 | 120.0° | 120.0° |
| O33 | S32 | N31 | 108.0° | 106.4° |
| S32 | N31 | C23 | 129.0° | 120.0° |
| S32 | N31 | H35 | 104.4° | 120.0° |
| N09 | C08 | C07 | 123.0° | 120.8° |
| N09 | C08 | H23 | 118.5° | 119.6° |
| C12 | C07 | C08 | 116.5° | 119.2° |
| C12 | C07 | C06 | 122.3° | 120.4° |
| C07 | C12 | H3 | 119.8° | 120.8° |
| C26 | C25 | C24 | 119.6° | 120.1° |
| C25 | C26 | H24 | 118.9° | 120.0° |
| C25 | C24 | C23 | 115.7° | 109.5° |
| C25 | C24 | H15 | 107.9° | 109.5° |
| C25 | C24 | H16 | 107.9° | 109.5° |
| N31 | C23 | C24 | 108.5° | 109.5° |
| N31 | C23 | C22 | 115.5° | 109.4° |
| N31 | C23 | H14 | 107.3° | 109.5° |
| C23 | N31 | H35 | 104.4° | 120.0° |
| C24 | C23 | C22 | 112.0° | 109.5° |
| C24 | C23 | H14 | 106.6° | 109.5° |
| C23 | C24 | H15 | 107.9° | 109.4° |
| C23 | C24 | H16 | 107.9° | 109.5° |
| C08 | C07 | C06 | 121.2° | 120.4° |
| C07 | C08 | H23 | 118.5° | 119.6° |
| C07 | C06 | C05 | 116.6° | 109.4° |
| C07 | C06 | H21 | 107.7° | 109.4° |
| C07 | C06 | H22 | 107.7° | 109.5° |
| C23 | C22 | S21 | 111.5° | 109.5° |
| C23 | C22 | H12 | 109.0° | 109.4° |
| C23 | C22 | H13 | 109.0° | 109.5° |
| C22 | C23 | H14 | 106.5° | 109.5° |
| C04 | N03 | C02 | 124.2° | 120.0° |
| N03 | C04 | C05 | 114.8° | 109.5° |
| N03 | C04 | H17 | 108.1° | 109.5° |
| N03 | C04 | H18 | 108.1° | 109.5° |
| C04 | N03 | H34 | 117.9° | 120.0° |
| N03 | C02 | C13 | 123.8° | 120.0° |
| N03 | C02 | O01 | 117.5° | 120.0° |
| C02 | N03 | H34 | 117.9° | 120.0° |
| C04 | C05 | C06 | 117.1° | 109.4° |
| C05 | C04 | H17 | 108.1° | 109.4° |
| C05 | C04 | H18 | 108.1° | 109.5° |
| C04 | C05 | H19 | 107.5° | 109.5° |
| C04 | C05 | H20 | 107.5° | 109.4° |
| C06 | C05 | H19 | 107.5° | 109.5° |
| C06 | C05 | H20 | 107.6° | 109.5° |
| C05 | C06 | H21 | 107.7° | 109.5° |
| C05 | C06 | H22 | 107.7° | 109.5° |
| C22 | S21 | C13 | 113.0° | 103.0° |
| S21 | C22 | H12 | 109.0° | 109.5° |
| S21 | C22 | H13 | 109.0° | 109.5° |
| S21 | C13 | C02 | 109.9° | 109.5° |
| S21 | C13 | C14 | 108.5° | 109.5° |
| S21 | C13 | H4 | 105.3° | 109.5° |
| C02 | C13 | C14 | 115.0° | 109.5° |
| C13 | C02 | O01 | 118.7° | 120.0° |
| C02 | C13 | H4 | 108.9° | 109.5° |
| C13 | C14 | C15 | 117.4° | 109.5° |
| C14 | C13 | H4 | 108.7° | 109.5° |
| C13 | C14 | H5 | 107.5° | 109.5° |
| C13 | C14 | H6 | 107.5° | 109.5° |
| C17 | C16 | C15 | 121.1° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | H7 | 119.5° | 120.0° |
| C16 | C17 | H8 | 119.8° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.0° |
| C16 | C15 | C20 | 117.7° | 120.0° |
| C15 | C16 | H7 | 119.4° | 120.0° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C18 | C17 | H8 | 119.8° | 120.0° |
| C17 | C18 | H9 | 120.5° | 120.0° |
| C14 | C15 | C20 | 121.1° | 120.0° |
| C15 | C14 | H5 | 107.5° | 109.5° |
| C15 | C14 | H6 | 107.5° | 109.5° |
| C15 | C20 | C19 | 121.8° | 120.0° |
| C15 | C20 | H11 | 119.1° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H9 | 120.5° | 120.0° |
| C18 | C19 | H10 | 120.0° | 120.0° |
| C20 | C19 | H10 | 120.0° | 120.1° |
| C19 | C20 | H11 | 119.1° | 119.9° |
| H5 | C14 | H6 | 109.5° | 109.4° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.4° |
| H17 | C04 | H18 | 109.5° | 109.5° |
| H19 | C05 | H20 | 109.5° | 109.5° |
| H21 | C06 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C30 | H27 | 180.0° | 179.6° |
| C29 | C28 | C27 | H26 | 180.0° | 180.0° |
| C28 | C29 | C30 | C25 | 0.1° | 0.6° |
| C29 | C28 | C27 | C26 | 0.2° | 0.1° |
| C29 | C28 | C27 | H25 | 179.8° | 180.0° |
| C28 | C29 | C30 | H28 | 179.8° | 179.9° |
| C30 | C29 | C28 | C27 | 0.2° | 0.3° |
| C29 | C30 | C25 | H28 | 180.0° | 179.3° |
| C29 | C30 | C25 | C26 | 0.2° | 0.6° |
| C29 | C30 | C25 | C24 | 179.9° | 179.6° |
| C30 | C29 | C28 | H26 | 179.8° | 179.7° |
| C38 | C39 | C40 | H32 | 180.0° | 179.8° |
| C39 | C38 | C37 | H31 | 180.0° | 180.0° |
| C38 | C39 | C40 | C35 | 0.2° | 0.5° |
| C39 | C38 | C37 | C36 | 0.0° | 0.0° |
| C39 | C38 | C37 | H30 | 180.0° | 180.0° |
| C38 | C39 | C40 | H33 | 179.8° | 180.0° |
| C40 | C39 | C38 | C37 | 0.0° | 0.3° |
| C39 | C40 | C35 | H33 | 180.0° | 179.4° |
| C39 | C40 | C35 | C36 | 0.4° | 0.5° |
| C39 | C40 | C35 | S32 | 180.0° | 179.7° |
| C40 | C39 | C38 | H31 | 180.0° | 179.7° |
| C28 | C27 | C26 | H25 | 180.0° | 179.9° |
| C28 | C27 | C26 | C25 | 0.3° | 0.1° |
| C28 | C27 | C26 | H24 | 179.7° | 180.0° |
| C27 | C28 | C29 | H27 | 179.8° | 180.0° |
| C38 | C37 | C36 | H30 | 180.0° | 180.0° |
| C38 | C37 | C36 | C35 | 0.3° | 0.0° |
| C38 | C37 | C36 | H29 | 179.7° | 180.0° |
| C37 | C38 | C39 | H32 | 180.0° | 180.0° |
| C40 | C35 | S32 | O34 | 52.9° | 156.2° |
| C40 | C35 | C36 | C37 | 0.4° | 0.3° |
| C40 | C35 | C36 | S32 | 179.6° | 179.8° |
| C40 | C35 | S32 | O33 | 57.7° | 23.3° |
| C40 | C35 | S32 | N31 | 177.7° | 90.3° |
| C40 | C35 | C36 | H29 | 179.6° | 179.8° |
| C35 | C40 | C39 | H32 | 179.8° | 179.7° |
| O34 | S32 | C35 | C36 | 126.7° | 23.5° |
| O34 | S32 | C35 | O33 | 110.6° | 132.9° |
| O34 | S32 | C35 | N31 | 129.4° | 113.5° |
| O34 | S32 | O33 | N31 | 120.8° | 123.0° |
| O34 | S32 | N31 | C23 | 146.0° | 178.6° |
| O34 | S32 | N31 | H35 | 23.5° | 1.5° |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | H2 | 180.0° | 180.0° |
| C11 | C10 | N09 | C08 | 0.2° | 0.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.0° |
| C10 | C11 | C12 | H3 | 179.8° | 180.0° |
| N09 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | N09 | C08 | C07 | 0.2° | 0.0° |
| N09 | C10 | C11 | H2 | 179.8° | 180.0° |
| C10 | N09 | C08 | H23 | 179.8° | 180.0° |
| C11 | C12 | C07 | H3 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 0.3° | 0.0° |
| C11 | C12 | C07 | C06 | 179.8° | 180.0° |
| C12 | C11 | C10 | H1 | 179.8° | 179.7° |
| C30 | C25 | C26 | C27 | 0.2° | 0.2° |
| C30 | C25 | C26 | C24 | 179.9° | 179.8° |
| C30 | C25 | C24 | C23 | 51.1° | 90.3° |
| C30 | C25 | C24 | H15 | 172.0° | 149.8° |
| C30 | C25 | C24 | H16 | 69.8° | 29.8° |
| C30 | C25 | C26 | H24 | 179.8° | 179.7° |
| C25 | C30 | C29 | H27 | 179.9° | 179.7° |
| C37 | C36 | C35 | H29 | 180.0° | 180.0° |
| C37 | C36 | C35 | S32 | 180.0° | 180.0° |
| C36 | C37 | C38 | H31 | 180.0° | 180.0° |
| C36 | C35 | S32 | O33 | 122.7° | 156.5° |
| C36 | C35 | S32 | N31 | 2.7° | 90.0° |
| C35 | C36 | C37 | H30 | 179.8° | 180.0° |
| C36 | C35 | C40 | H33 | 179.6° | 180.0° |
| C35 | S32 | O33 | N31 | 124.6° | 114.1° |
| C35 | S32 | N31 | C23 | 19.1° | 65.0° |
| S32 | C35 | C36 | H29 | 0.0° | 0.0° |
| S32 | C35 | C40 | H33 | 0.0° | 0.3° |
| C35 | S32 | N31 | H35 | 103.5° | 115.0° |
| C27 | C26 | C25 | H24 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 179.9° | 180.0° |
| C26 | C27 | C28 | H26 | 179.8° | 180.0° |
| O33 | S32 | N31 | C23 | 100.3° | 48.5° |
| O33 | S32 | N31 | H35 | 137.1° | 131.5° |
| S32 | N31 | C23 | H35 | 122.5° | 180.0° |
| S32 | N31 | C23 | C24 | 131.8° | 95.0° |
| S32 | N31 | C23 | C22 | 101.6° | 145.0° |
| S32 | N31 | C23 | H14 | 17.0° | 25.0° |
| N09 | C08 | C07 | C12 | 0.3° | 0.0° |
| N09 | C08 | C07 | H23 | 180.0° | 180.0° |
| N09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C08 | N09 | C10 | H1 | 179.8° | 179.7° |
| C12 | C07 | C08 | C06 | 179.5° | 180.0° |
| C12 | C07 | C06 | C05 | 103.0° | 90.0° |
| C07 | C12 | C11 | H2 | 179.8° | 180.0° |
| C12 | C07 | C06 | H21 | 18.0° | 30.0° |
| C12 | C07 | C06 | H22 | 136.0° | 150.0° |
| C12 | C07 | C08 | H23 | 179.7° | 180.0° |
| C26 | C25 | C24 | C23 | 129.0° | 89.9° |
| C26 | C25 | C24 | H15 | 8.1° | 30.0° |
| C26 | C25 | C24 | H16 | 110.1° | 150.0° |
| C25 | C26 | C27 | H25 | 179.7° | 180.0° |
| C26 | C25 | C30 | H28 | 179.8° | 179.9° |
| C25 | C24 | C23 | N31 | 103.8° | 65.0° |
| C25 | C24 | C23 | H15 | 120.9° | 120.0° |
| C25 | C24 | C23 | H16 | 120.9° | 120.1° |
| C25 | C24 | C23 | C22 | 127.6° | 175.1° |
| C25 | C24 | C23 | H14 | 11.5° | 55.0° |
| C25 | C24 | H15 | H16 | 117.2° | 120.0° |
| C24 | C25 | C26 | H24 | 0.1° | 0.1° |
| C24 | C25 | C30 | H28 | 0.1° | 0.3° |
| N31 | C23 | C24 | C22 | 128.6° | 119.9° |
| N31 | C23 | C24 | H14 | 115.3° | 120.0° |
| N31 | C23 | C22 | H14 | 119.0° | 120.0° |
| N31 | C23 | C22 | S21 | 82.0° | 65.1° |
| N31 | C23 | C22 | H12 | 157.7° | 175.0° |
| N31 | C23 | C22 | H13 | 38.3° | 55.0° |
| N31 | C23 | C24 | H15 | 135.2° | 55.0° |
| N31 | C23 | C24 | H16 | 17.1° | 174.9° |
| C24 | C23 | C22 | H14 | 116.2° | 120.0° |
| C24 | C23 | C22 | S21 | 153.2° | 175.0° |
| C24 | C23 | C22 | H12 | 32.9° | 55.0° |
| C24 | C23 | C22 | H13 | 86.5° | 65.0° |
| C23 | C24 | H15 | H16 | 117.2° | 120.0° |
| C24 | C23 | N31 | H35 | 9.3° | 85.0° |
| C08 | C07 | C06 | C05 | 77.6° | 90.0° |
| C08 | C07 | C12 | H3 | 179.7° | 179.9° |
| C08 | C07 | C06 | H21 | 161.4° | 150.0° |
| C08 | C07 | C06 | H22 | 43.5° | 30.0° |
| C07 | C06 | C05 | C04 | 28.4° | 180.0° |
| C07 | C06 | C05 | H21 | 121.0° | 119.9° |
| C07 | C06 | C05 | H22 | 121.1° | 120.1° |
| C06 | C07 | C12 | H3 | 0.3° | 0.0° |
| C07 | C06 | C05 | H19 | 92.7° | 60.1° |
| C07 | C06 | C05 | H20 | 149.5° | 60.0° |
| C07 | C06 | H21 | H22 | 116.8° | 120.0° |
| C06 | C07 | C08 | H23 | 0.2° | 0.0° |
| C23 | C22 | S21 | H12 | 120.3° | 119.9° |
| C23 | C22 | S21 | H13 | 120.3° | 120.1° |
| C23 | C22 | S21 | C13 | 78.1° | 175.5° |
| C23 | C22 | H12 | H13 | 119.1° | 120.0° |
| C22 | C23 | C24 | H15 | 6.7° | 65.0° |
| C22 | C23 | C24 | H16 | 111.5° | 55.0° |
| C22 | C23 | N31 | H35 | 135.8° | 35.0° |
| C04 | N03 | C02 | H34 | 180.0° | 180.0° |
| N03 | C04 | C05 | H17 | 120.8° | 120.0° |
| N03 | C04 | C05 | H18 | 120.8° | 120.0° |
| N03 | C04 | C05 | C06 | 101.8° | 180.0° |
| C04 | N03 | C02 | C13 | 179.9° | 180.0° |
| C04 | N03 | C02 | O01 | 0.6° | 0.0° |
| N03 | C04 | H17 | H18 | 117.6° | 120.0° |
| N03 | C04 | C05 | H19 | 137.2° | 60.0° |
| N03 | C04 | C05 | H20 | 19.4° | 60.0° |
| C02 | N03 | C04 | C05 | 75.0° | 180.0° |
| N03 | C02 | C13 | S21 | 109.9° | 155.0° |
| N03 | C02 | C13 | O01 | 179.4° | 179.9° |
| N03 | C02 | C13 | C14 | 127.4° | 85.0° |
| N03 | C02 | C13 | H4 | 5.1° | 35.0° |
| C02 | N03 | C04 | H17 | 164.2° | 60.0° |
| C02 | N03 | C04 | H18 | 45.8° | 60.0° |
| C04 | C05 | C06 | H19 | 121.1° | 120.0° |
| C04 | C05 | C06 | H20 | 121.1° | 119.9° |
| C05 | C04 | H17 | H18 | 117.6° | 120.0° |
| C04 | C05 | H19 | H20 | 116.5° | 120.0° |
| C04 | C05 | C06 | H21 | 92.7° | 60.0° |
| C04 | C05 | C06 | H22 | 149.4° | 60.0° |
| C05 | C04 | N03 | H34 | 105.0° | 0.0° |
| C06 | C05 | C04 | H17 | 19.0° | 60.0° |
| C06 | C05 | C04 | H18 | 137.5° | 60.0° |
| C06 | C05 | H19 | H20 | 116.6° | 120.1° |
| C05 | C06 | H21 | H22 | 116.8° | 120.0° |
| C22 | S21 | C13 | C02 | 20.2° | 172.1° |
| C22 | S21 | C13 | C14 | 146.8° | 68.0° |
| C22 | S21 | C13 | H4 | 97.0° | 52.0° |
| S21 | C22 | H12 | H13 | 119.1° | 120.0° |
| S21 | C22 | C23 | H14 | 37.0° | 54.9° |
| S21 | C13 | C02 | C14 | 122.8° | 120.0° |
| S21 | C13 | C02 | H4 | 115.0° | 120.0° |
| S21 | C13 | C14 | H4 | 114.1° | 120.0° |
| S21 | C13 | C02 | O01 | 69.6° | 24.9° |
| S21 | C13 | C14 | C15 | 173.5° | 174.5° |
| S21 | C13 | C14 | H5 | 52.3° | 65.5° |
| S21 | C13 | C14 | H6 | 65.4° | 54.4° |
| C13 | S21 | C22 | H12 | 42.2° | 55.6° |
| C13 | S21 | C22 | H13 | 161.6° | 64.4° |
| C02 | C13 | C14 | H4 | 122.4° | 120.0° |
| C02 | C13 | C14 | C15 | 49.9° | 65.5° |
| C02 | C13 | C14 | H5 | 71.2° | 54.5° |
| C02 | C13 | C14 | H6 | 171.1° | 174.4° |
| C13 | C02 | N03 | H34 | 0.0° | 0.0° |
| C14 | C13 | C02 | O01 | 53.2° | 95.1° |
| C13 | C14 | C15 | C16 | 68.6° | 83.8° |
| C13 | C14 | C15 | H5 | 121.1° | 120.0° |
| C13 | C14 | C15 | H6 | 121.1° | 120.0° |
| C13 | C14 | C15 | C20 | 111.4° | 96.0° |
| C13 | C14 | H5 | H6 | 116.4° | 120.0° |
| O01 | C02 | C13 | H4 | 175.5° | 144.9° |
| O01 | C02 | N03 | H34 | 179.4° | 179.9° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.2° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C14 | C20 | 179.9° | 179.8° |
| C16 | C15 | C20 | C19 | 0.1° | 0.4° |
| C16 | C15 | C14 | H5 | 170.2° | 156.2° |
| C16 | C15 | C14 | H6 | 52.5° | 36.2° |
| C15 | C16 | C17 | H8 | 179.9° | 180.0° |
| C16 | C15 | C20 | H11 | 179.9° | 179.8° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | H7 | 179.9° | 180.0° |
| C17 | C18 | C19 | H10 | 179.9° | 180.0° |
| C14 | C15 | C20 | C19 | 180.0° | 179.8° |
| C15 | C14 | C13 | H4 | 72.5° | 54.5° |
| C15 | C14 | H5 | H6 | 116.4° | 120.0° |
| C14 | C15 | C16 | H7 | 0.0° | 0.0° |
| C14 | C15 | C20 | H11 | 0.0° | 0.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.4° |
| C15 | C20 | C19 | H11 | 180.0° | 179.8° |
| C20 | C15 | C14 | H5 | 9.7° | 24.0° |
| C20 | C15 | C14 | H6 | 127.4° | 144.0° |
| C20 | C15 | C16 | H7 | 179.9° | 179.8° |
| C15 | C20 | C19 | H10 | 179.9° | 179.8° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | H8 | 179.9° | 179.9° |
| C18 | C19 | C20 | H11 | 179.9° | 179.8° |
| C20 | C19 | C18 | H9 | 179.9° | 179.8° |
| H1 | C10 | C11 | H2 | 0.2° | 0.3° |
| H2 | C11 | C12 | H3 | 0.2° | 0.0° |
| H4 | C13 | C14 | H5 | 166.4° | 174.5° |
| H4 | C13 | C14 | H6 | 48.7° | 65.6° |
| H7 | C16 | C17 | H8 | 0.1° | 0.0° |
| H8 | C17 | C18 | H9 | 0.1° | 0.0° |
| H9 | C18 | C19 | H10 | 0.1° | 0.0° |
| H10 | C19 | C20 | H11 | 0.1° | 0.1° |
| H12 | C22 | C23 | H14 | 83.2° | 65.0° |
| H13 | C22 | C23 | H14 | 157.4° | 175.0° |
| H14 | C23 | C24 | H15 | 109.4° | 175.0° |
| H14 | C23 | C24 | H16 | 132.4° | 65.1° |
| H14 | C23 | N31 | H35 | 105.6° | 155.0° |
| H17 | C04 | C05 | H19 | 102.1° | 60.0° |
| H17 | C04 | C05 | H20 | 140.2° | 180.0° |
| H17 | C04 | N03 | H34 | 15.8° | 120.0° |
| H18 | C04 | C05 | H19 | 16.4° | 180.0° |
| H18 | C04 | C05 | H20 | 101.4° | 60.0° |
| H18 | C04 | N03 | H34 | 134.2° | 120.0° |
| H19 | C05 | C06 | H21 | 146.2° | 180.0° |
| H19 | C05 | C06 | H22 | 28.3° | 60.0° |
| H20 | C05 | C06 | H21 | 28.4° | 59.9° |
| H20 | C05 | C06 | H22 | 89.5° | 179.9° |
| H24 | C26 | C27 | H25 | 0.2° | 0.0° |
| H25 | C27 | C28 | H26 | 0.2° | 0.0° |
| H26 | C28 | C29 | H27 | 0.2° | 0.0° |
| H27 | C29 | C30 | H28 | 0.1° | 0.4° |
| H29 | C36 | C37 | H30 | 0.2° | 0.0° |
| H30 | C37 | C38 | H31 | 0.0° | 0.0° |
| H31 | C38 | C39 | H32 | 0.0° | 0.1° |
| H32 | C39 | C40 | H33 | 0.2° | 0.2° |
