XBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | S01 | doub | 1.42Å | 1.47Å | |
| O01 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | C06 | sing | 1.76Å | 1.82Å | |
| S01 | N02 | sing | 1.66Å | 1.71Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | N01 | sing | 1.40Å | 1.45Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| N02 | C10 | sing | 1.47Å | 1.45Å | |
| N02 | C07 | sing | 1.47Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.50Å | 1.53Å | |
| C09 | N03 | sing | 1.46Å | 1.45Å | |
| C08 | N03 | sing | 1.33Å | 1.46Å | |
| C08 | O02 | doub | 1.21Å | 1.18Å | |
| N03 | C11 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| O03 | C12 | doub | 1.21Å | 1.19Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| C12 | N04 | sing | 1.35Å | 1.46Å | |
| N04 | C13 | sing | 1.46Å | 1.45Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C29 | O05 | sing | 1.43Å | 1.40Å | |
| C15 | O04 | doub | 1.21Å | 1.18Å | |
| C15 | N05 | sing | 1.35Å | 1.45Å | |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C28 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| O05 | C26 | sing | 1.36Å | 1.40Å | |
| C26 | C25 | doub | 1.39Å | 1.36Å | Aromatic |
| C22 | N05 | sing | 1.40Å | 1.45Å | |
| C22 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| N05 | C23 | sing | 1.47Å | 1.45Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C01 | H23 | sing | 1.08Å | 1.08Å | |
| C02 | H24 | sing | 1.08Å | 1.08Å | |
| C04 | H25 | sing | 1.08Å | 1.08Å | |
| C05 | H26 | sing | 1.08Å | 1.08Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.09Å | 1.10Å | |
| N01 | H31 | sing | 0.97Å | 1.00Å | |
| N01 | H32 | sing | 0.97Å | 1.00Å | |
| N04 | H33 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | S01 | O01 | 100.9° | 123.2° |
| O06 | S01 | C06 | 111.0° | 106.4° |
| O06 | S01 | N02 | 111.0° | 106.4° |
| O01 | S01 | C06 | 111.4° | 106.4° |
| O01 | S01 | N02 | 111.5° | 106.4° |
| C06 | S01 | N02 | 110.8° | 107.2° |
| S01 | C06 | C05 | 119.9° | 119.9° |
| S01 | C06 | C01 | 120.1° | 119.9° |
| S01 | N02 | C10 | 120.0° | 121.3° |
| S01 | N02 | C07 | 121.0° | 121.3° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C05 | C04 | H25 | 120.0° | 120.0° |
| C04 | C05 | H26 | 120.0° | 120.0° |
| C05 | C06 | C01 | 119.9° | 120.2° |
| C06 | C05 | H26 | 120.0° | 120.0° |
| C04 | C03 | N01 | 120.1° | 120.1° |
| C04 | C03 | C02 | 120.0° | 119.8° |
| C03 | C04 | H25 | 120.0° | 120.1° |
| C06 | C01 | C02 | 120.0° | 120.1° |
| C06 | C01 | H23 | 120.0° | 119.9° |
| N01 | C03 | C02 | 119.9° | 120.1° |
| C03 | N01 | H31 | 109.5° | 120.0° |
| C03 | N01 | H32 | 109.4° | 120.0° |
| C03 | C02 | C01 | 120.1° | 120.0° |
| C03 | C02 | H24 | 120.0° | 120.0° |
| C02 | C01 | H23 | 120.0° | 120.0° |
| C01 | C02 | H24 | 120.0° | 120.1° |
| C10 | N02 | C07 | 119.0° | 117.3° |
| N02 | C10 | C09 | 108.0° | 108.2° |
| N02 | C10 | H6 | 109.8° | 109.7° |
| N02 | C10 | H7 | 109.8° | 109.7° |
| N02 | C07 | C08 | 112.5° | 108.9° |
| N02 | C07 | H27 | 108.7° | 109.5° |
| N02 | C07 | H28 | 108.7° | 109.7° |
| C10 | C09 | N03 | 112.7° | 110.8° |
| C09 | C10 | H6 | 109.8° | 109.7° |
| C09 | C10 | H7 | 109.8° | 109.7° |
| C10 | C09 | H29 | 108.7° | 109.2° |
| C10 | C09 | H30 | 108.7° | 109.2° |
| C07 | C08 | N03 | 120.6° | 123.0° |
| C07 | C08 | O02 | 119.5° | 118.5° |
| C08 | C07 | H27 | 108.7° | 109.5° |
| C08 | C07 | H28 | 108.7° | 109.6° |
| C09 | N03 | C08 | 119.7° | 124.6° |
| C09 | N03 | C11 | 120.0° | 117.7° |
| N03 | C09 | H29 | 108.6° | 109.3° |
| N03 | C09 | H30 | 108.7° | 109.2° |
| N03 | C08 | O02 | 119.9° | 118.5° |
| C08 | N03 | C11 | 120.3° | 117.7° |
| N03 | C11 | C12 | 110.5° | 109.5° |
| N03 | C11 | H8 | 109.2° | 109.4° |
| N03 | C11 | H9 | 109.2° | 109.5° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C19 | C20 | H2 | 120.0° | 120.0° |
| C20 | C19 | H5 | 120.0° | 120.0° |
| C20 | C21 | C16 | 120.4° | 120.0° |
| C21 | C20 | H2 | 120.0° | 120.0° |
| C20 | C21 | H3 | 119.8° | 120.0° |
| O03 | C12 | C11 | 119.2° | 120.0° |
| O03 | C12 | N04 | 118.2° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C19 | C18 | H4 | 120.1° | 120.0° |
| C18 | C19 | H5 | 120.0° | 120.0° |
| C21 | C16 | C17 | 119.8° | 120.0° |
| C21 | C16 | C14 | 120.0° | 120.0° |
| C16 | C21 | H3 | 119.8° | 120.0° |
| C11 | C12 | N04 | 122.6° | 120.0° |
| C12 | C11 | H8 | 109.2° | 109.5° |
| C12 | C11 | H9 | 109.2° | 109.5° |
| C12 | N04 | C13 | 125.5° | 120.0° |
| C12 | N04 | H33 | 117.3° | 120.0° |
| N04 | C13 | C14 | 109.1° | 109.5° |
| N04 | C13 | C15 | 106.5° | 109.5° |
| N04 | C13 | H1 | 112.6° | 109.5° |
| C13 | N04 | H33 | 117.2° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C17 | C18 | H4 | 120.1° | 120.0° |
| C18 | C17 | H12 | 120.0° | 120.0° |
| C17 | C16 | C14 | 120.2° | 120.0° |
| C16 | C17 | H12 | 120.0° | 120.0° |
| C16 | C14 | C13 | 114.3° | 109.4° |
| C16 | C14 | H10 | 108.3° | 109.5° |
| C16 | C14 | H11 | 108.2° | 109.4° |
| C14 | C13 | C15 | 105.3° | 109.5° |
| C14 | C13 | H1 | 111.4° | 109.5° |
| C13 | C14 | H10 | 108.2° | 109.5° |
| C13 | C14 | H11 | 108.3° | 109.5° |
| C13 | C15 | O04 | 118.5° | 120.0° |
| C13 | C15 | N05 | 122.7° | 120.0° |
| C15 | C13 | H1 | 111.5° | 109.5° |
| C29 | O05 | C26 | 113.5° | 117.0° |
| O05 | C29 | H20 | 109.5° | 109.5° |
| O05 | C29 | H21 | 109.4° | 109.5° |
| O05 | C29 | H22 | 109.5° | 109.5° |
| O04 | C15 | N05 | 118.7° | 120.0° |
| C15 | N05 | C22 | 122.6° | 120.0° |
| C15 | N05 | C23 | 118.6° | 120.0° |
| C28 | C27 | C26 | 120.6° | 120.0° |
| C27 | C28 | C22 | 120.6° | 120.0° |
| C28 | C27 | H18 | 119.7° | 120.0° |
| C27 | C28 | H19 | 119.7° | 120.0° |
| C27 | C26 | O05 | 119.6° | 120.0° |
| C27 | C26 | C25 | 120.8° | 120.0° |
| C26 | C27 | H18 | 119.7° | 120.0° |
| C28 | C22 | N05 | 121.5° | 120.0° |
| C28 | C22 | C24 | 116.7° | 119.9° |
| C22 | C28 | H19 | 119.7° | 119.9° |
| O05 | C26 | C25 | 119.6° | 120.0° |
| C26 | C25 | C24 | 120.5° | 120.0° |
| C26 | C25 | H17 | 119.7° | 120.0° |
| N05 | C22 | C24 | 121.7° | 120.0° |
| C22 | N05 | C23 | 118.9° | 120.0° |
| C22 | C24 | C25 | 120.7° | 120.0° |
| C22 | C24 | H16 | 119.6° | 120.0° |
| N05 | C23 | H13 | 109.5° | 109.5° |
| N05 | C23 | H14 | 109.5° | 109.4° |
| N05 | C23 | H15 | 109.5° | 109.4° |
| C25 | C24 | H16 | 119.7° | 120.0° |
| C24 | C25 | H17 | 119.8° | 120.0° |
| H6 | C10 | H7 | 109.5° | 109.7° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H15 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
| H27 | C07 | H28 | 109.5° | 109.5° |
| H29 | C09 | H30 | 109.5° | 109.3° |
| H31 | N01 | H32 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | S01 | O01 | C06 | 117.8° | 123.0° |
| O06 | S01 | O01 | N02 | 117.9° | 123.0° |
| O06 | S01 | C06 | N02 | 123.8° | 113.5° |
| O06 | S01 | C06 | C05 | 12.2° | 23.5° |
| O06 | S01 | C06 | C01 | 167.6° | 155.9° |
| O06 | S01 | N02 | C10 | 10.0° | 156.4° |
| O06 | S01 | N02 | C07 | 170.1° | 23.5° |
| O01 | S01 | C06 | N02 | 124.6° | 113.5° |
| O01 | S01 | C06 | C05 | 123.8° | 156.4° |
| O01 | S01 | C06 | C01 | 56.0° | 22.9° |
| O01 | S01 | N02 | C10 | 121.6° | 23.5° |
| O01 | S01 | N02 | C07 | 58.4° | 156.4° |
| S01 | C06 | C05 | C04 | 180.0° | 180.0° |
| S01 | C06 | C05 | C01 | 179.9° | 179.4° |
| S01 | C06 | C01 | C02 | 179.9° | 180.0° |
| C06 | S01 | N02 | C10 | 113.8° | 90.0° |
| C06 | S01 | N02 | C07 | 66.2° | 90.1° |
| S01 | C06 | C01 | H23 | 0.1° | 0.3° |
| S01 | C06 | C05 | H26 | 0.0° | 0.3° |
| N02 | S01 | C06 | C05 | 111.5° | 90.0° |
| N02 | S01 | C06 | C01 | 68.6° | 90.6° |
| S01 | N02 | C10 | C07 | 180.0° | 179.9° |
| S01 | N02 | C10 | C09 | 120.8° | 118.5° |
| S01 | N02 | C07 | C08 | 148.1° | 137.3° |
| S01 | N02 | C10 | H6 | 1.0° | 1.2° |
| S01 | N02 | C10 | H7 | 119.4° | 121.8° |
| S01 | N02 | C07 | H27 | 91.4° | 102.9° |
| S01 | N02 | C07 | H28 | 27.7° | 17.3° |
| C04 | C05 | C06 | H26 | 180.0° | 179.8° |
| C05 | C04 | C03 | H25 | 180.0° | 180.0° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C05 | C04 | C03 | N01 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.2° |
| C05 | C06 | C01 | C02 | 0.2° | 0.6° |
| C05 | C06 | C01 | H23 | 179.8° | 179.7° |
| C06 | C05 | C04 | H25 | 179.9° | 179.7° |
| C04 | C03 | N01 | C02 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H24 | 180.0° | 180.0° |
| C03 | C04 | C05 | H26 | 180.0° | 180.0° |
| C04 | C03 | N01 | H31 | 180.0° | 180.0° |
| C04 | C03 | N01 | H32 | 60.0° | 0.0° |
| C06 | C01 | C02 | C03 | 0.2° | 0.3° |
| C06 | C01 | C02 | H23 | 180.0° | 179.7° |
| C06 | C01 | C02 | H24 | 179.9° | 179.7° |
| C01 | C06 | C05 | H26 | 179.9° | 179.6° |
| N01 | C03 | C02 | C01 | 179.9° | 179.9° |
| N01 | C03 | C02 | H24 | 0.0° | 0.0° |
| N01 | C03 | C04 | H25 | 0.1° | 0.0° |
| C03 | N01 | H31 | H32 | 120.0° | 180.0° |
| C03 | C02 | C01 | H24 | 180.0° | 180.0° |
| C03 | C02 | C01 | H23 | 179.8° | 180.0° |
| C02 | C03 | C04 | H25 | 179.9° | 180.0° |
| C02 | C03 | N01 | H31 | 0.0° | 0.0° |
| C02 | C03 | N01 | H32 | 120.0° | 180.0° |
| N02 | C10 | C09 | H6 | 119.8° | 119.7° |
| N02 | C10 | C09 | H7 | 119.8° | 119.7° |
| C10 | N02 | C07 | C08 | 31.8° | 42.6° |
| N02 | C10 | C09 | N03 | 54.7° | 46.6° |
| N02 | C10 | H6 | H7 | 120.7° | 120.6° |
| C10 | N02 | C07 | H27 | 88.6° | 77.2° |
| C10 | N02 | C07 | H28 | 152.2° | 162.6° |
| N02 | C10 | C09 | H29 | 65.8° | 167.0° |
| N02 | C10 | C09 | H30 | 175.2° | 73.6° |
| C07 | N02 | C10 | C09 | 59.2° | 61.4° |
| N02 | C07 | C08 | H27 | 120.5° | 119.8° |
| N02 | C07 | C08 | H28 | 120.4° | 120.0° |
| N02 | C07 | C08 | N03 | 0.5° | 12.6° |
| N02 | C07 | C08 | O02 | 179.6° | 167.3° |
| C07 | N02 | C10 | H6 | 178.9° | 178.9° |
| C07 | N02 | C10 | H7 | 60.6° | 58.3° |
| N02 | C07 | H27 | H28 | 118.6° | 120.3° |
| C10 | C09 | N03 | H29 | 120.5° | 120.4° |
| C10 | C09 | N03 | H30 | 120.5° | 120.2° |
| C10 | C09 | N03 | C08 | 27.8° | 21.8° |
| C10 | C09 | N03 | C11 | 152.5° | 158.1° |
| C09 | C10 | H6 | H7 | 120.7° | 120.6° |
| C10 | C09 | H29 | H30 | 118.5° | 119.4° |
| C07 | C08 | N03 | C09 | 0.2° | 4.2° |
| C07 | C08 | N03 | O02 | 179.9° | 179.9° |
| C07 | C08 | N03 | C11 | 179.9° | 175.7° |
| C08 | C07 | H27 | H28 | 118.6° | 120.3° |
| C09 | N03 | C08 | C11 | 179.7° | 179.9° |
| C09 | N03 | C08 | O02 | 179.9° | 175.7° |
| C09 | N03 | C11 | C12 | 56.1° | 90.0° |
| N03 | C09 | C10 | H6 | 174.4° | 166.4° |
| N03 | C09 | C10 | H7 | 65.1° | 73.0° |
| C09 | N03 | C11 | H8 | 176.3° | 150.0° |
| C09 | N03 | C11 | H9 | 64.0° | 30.1° |
| N03 | C09 | H29 | H30 | 118.5° | 119.3° |
| C08 | N03 | C11 | C12 | 124.1° | 89.9° |
| C08 | N03 | C11 | H8 | 4.0° | 30.1° |
| C08 | N03 | C11 | H9 | 115.7° | 150.0° |
| N03 | C08 | C07 | H27 | 120.0° | 107.2° |
| N03 | C08 | C07 | H28 | 120.9° | 132.6° |
| C08 | N03 | C09 | H29 | 92.7° | 142.2° |
| C08 | N03 | C09 | H30 | 148.3° | 98.4° |
| O02 | C08 | N03 | C11 | 0.2° | 4.4° |
| O02 | C08 | C07 | H27 | 59.9° | 72.9° |
| O02 | C08 | C07 | H28 | 59.2° | 47.2° |
| N03 | C11 | C12 | O03 | 31.1° | 0.0° |
| N03 | C11 | C12 | H8 | 120.2° | 120.0° |
| N03 | C11 | C12 | H9 | 120.1° | 120.0° |
| N03 | C11 | C12 | N04 | 148.7° | 180.0° |
| N03 | C11 | H8 | H9 | 119.5° | 120.0° |
| C11 | N03 | C09 | H29 | 87.0° | 37.7° |
| C11 | N03 | C09 | H30 | 32.0° | 81.7° |
| C19 | C20 | C21 | H2 | 180.0° | 179.7° |
| C20 | C19 | C18 | H5 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 0.4° | 0.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H3 | 179.6° | 180.0° |
| C20 | C19 | C18 | H4 | 179.8° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C16 | H3 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.6° | 0.0° |
| C20 | C21 | C16 | C14 | 179.5° | 180.0° |
| C21 | C20 | C19 | H5 | 179.9° | 179.9° |
| O03 | C12 | C11 | N04 | 179.7° | 180.0° |
| O03 | C12 | N04 | C13 | 179.2° | 0.0° |
| O03 | C12 | C11 | H8 | 89.1° | 120.0° |
| O03 | C12 | C11 | H9 | 151.2° | 120.0° |
| O03 | C12 | N04 | H33 | 0.8° | 180.0° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | C19 | C20 | H2 | 179.9° | 179.7° |
| C19 | C18 | C17 | H12 | 179.5° | 180.0° |
| C21 | C16 | C17 | C18 | 0.7° | 0.0° |
| C21 | C16 | C17 | C14 | 178.8° | 179.9° |
| C21 | C16 | C14 | C13 | 88.3° | 90.0° |
| C16 | C21 | C20 | H2 | 179.6° | 179.7° |
| C21 | C16 | C14 | H10 | 151.0° | 30.0° |
| C21 | C16 | C14 | H11 | 32.4° | 150.0° |
| C21 | C16 | C17 | H12 | 179.3° | 180.0° |
| C11 | C12 | N04 | C13 | 1.1° | 180.0° |
| C12 | C11 | H8 | H9 | 119.6° | 120.0° |
| C11 | C12 | N04 | H33 | 178.9° | 0.0° |
| C12 | N04 | C13 | H33 | 180.0° | 180.0° |
| C12 | N04 | C13 | C14 | 159.9° | 85.0° |
| C12 | N04 | C13 | C15 | 86.9° | 155.0° |
| C12 | N04 | C13 | H1 | 35.6° | 35.0° |
| N04 | C12 | C11 | H8 | 91.2° | 60.0° |
| N04 | C12 | C11 | H9 | 28.5° | 60.0° |
| N04 | C13 | C14 | C16 | 99.0° | 65.0° |
| N04 | C13 | C14 | C15 | 114.0° | 120.0° |
| N04 | C13 | C14 | H1 | 124.9° | 120.0° |
| N04 | C13 | C15 | H1 | 123.2° | 120.0° |
| N04 | C13 | C15 | O04 | 12.8° | 0.0° |
| N04 | C13 | C15 | N05 | 168.5° | 180.0° |
| N04 | C13 | C14 | H10 | 140.3° | 55.0° |
| N04 | C13 | C14 | H11 | 21.8° | 175.1° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C18 | C17 | C16 | C14 | 179.5° | 180.0° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C17 | C16 | C14 | C13 | 92.9° | 90.0° |
| C17 | C16 | C21 | H3 | 179.4° | 180.0° |
| C16 | C17 | C18 | H4 | 179.6° | 180.0° |
| C17 | C16 | C14 | H10 | 27.8° | 150.0° |
| C17 | C16 | C14 | H11 | 146.4° | 29.9° |
| C16 | C14 | C13 | H10 | 120.7° | 120.0° |
| C16 | C14 | C13 | H11 | 120.7° | 119.9° |
| C16 | C14 | C13 | C15 | 147.0° | 174.9° |
| C16 | C14 | C13 | H1 | 25.9° | 55.0° |
| C14 | C16 | C21 | H3 | 0.5° | 0.1° |
| C16 | C14 | H10 | H11 | 117.8° | 120.0° |
| C14 | C16 | C17 | H12 | 0.5° | 0.1° |
| C14 | C13 | C15 | H1 | 121.0° | 120.0° |
| C14 | C13 | C15 | O04 | 103.0° | 120.0° |
| C14 | C13 | C15 | N05 | 75.7° | 60.0° |
| C13 | C14 | H10 | H11 | 117.8° | 120.0° |
| C14 | C13 | N04 | H33 | 20.1° | 94.9° |
| C13 | C15 | O04 | N05 | 178.7° | 180.0° |
| C13 | C15 | N05 | C22 | 1.0° | 174.5° |
| C13 | C15 | N05 | C23 | 179.5° | 5.5° |
| C15 | C13 | C14 | H10 | 26.3° | 65.0° |
| C15 | C13 | C14 | H11 | 92.3° | 55.0° |
| C15 | C13 | N04 | H33 | 93.1° | 25.1° |
| C29 | O05 | C26 | C27 | 42.9° | 0.3° |
| C29 | O05 | C26 | C25 | 137.0° | 180.0° |
| O05 | C29 | H20 | H21 | 120.0° | 120.0° |
| O05 | C29 | H20 | H22 | 120.0° | 120.0° |
| O05 | C29 | H21 | H22 | 120.0° | 120.0° |
| O04 | C15 | N05 | C22 | 179.7° | 5.5° |
| O04 | C15 | N05 | C23 | 0.8° | 174.5° |
| O04 | C15 | C13 | H1 | 136.0° | 120.0° |
| C15 | N05 | C22 | C28 | 74.1° | 114.9° |
| C15 | N05 | C22 | C23 | 179.5° | 180.0° |
| C15 | N05 | C22 | C24 | 107.0° | 65.2° |
| N05 | C15 | C13 | H1 | 45.3° | 60.0° |
| C15 | N05 | C23 | H13 | 180.0° | 90.0° |
| C15 | N05 | C23 | H14 | 60.0° | 150.0° |
| C15 | N05 | C23 | H15 | 60.0° | 30.0° |
| C28 | C27 | C26 | H18 | 180.0° | 179.9° |
| C27 | C28 | C22 | H19 | 180.0° | 180.0° |
| C28 | C27 | C26 | O05 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C27 | C28 | C22 | N05 | 179.5° | 180.0° |
| C27 | C28 | C22 | C24 | 0.5° | 0.0° |
| C26 | C27 | C28 | C22 | 0.3° | 0.0° |
| C27 | C26 | O05 | C25 | 180.0° | 179.8° |
| C27 | C26 | C25 | C24 | 0.0° | 0.0° |
| C27 | C26 | C25 | H17 | 179.9° | 180.0° |
| C26 | C27 | C28 | H19 | 179.7° | 180.0° |
| C28 | C22 | N05 | C24 | 178.9° | 179.9° |
| C28 | C22 | N05 | C23 | 105.4° | 65.1° |
| C28 | C22 | C24 | C25 | 0.4° | 0.0° |
| C28 | C22 | C24 | H16 | 179.6° | 180.0° |
| C22 | C28 | C27 | H18 | 179.7° | 179.9° |
| O05 | C26 | C25 | C24 | 179.9° | 179.8° |
| O05 | C26 | C25 | H17 | 0.1° | 0.2° |
| O05 | C26 | C27 | H18 | 0.0° | 0.2° |
| C26 | O05 | C29 | H20 | 180.0° | 60.0° |
| C26 | O05 | C29 | H21 | 60.0° | 60.0° |
| C26 | O05 | C29 | H22 | 60.0° | 180.0° |
| C26 | C25 | C24 | C22 | 0.2° | 0.0° |
| C26 | C25 | C24 | H17 | 180.0° | 180.0° |
| C26 | C25 | C24 | H16 | 179.8° | 180.0° |
| C25 | C26 | C27 | H18 | 180.0° | 180.0° |
| N05 | C22 | C24 | C25 | 179.4° | 180.0° |
| C22 | N05 | C23 | H13 | 0.6° | 90.0° |
| C22 | N05 | C23 | H14 | 120.5° | 30.0° |
| C22 | N05 | C23 | H15 | 119.5° | 150.0° |
| N05 | C22 | C24 | H16 | 0.6° | 0.1° |
| N05 | C22 | C28 | H19 | 0.6° | 0.1° |
| C24 | C22 | N05 | C23 | 73.5° | 114.9° |
| C22 | C24 | C25 | H16 | 180.0° | 180.0° |
| C22 | C24 | C25 | H17 | 179.8° | 180.0° |
| C24 | C22 | C28 | H19 | 179.5° | 180.0° |
| N05 | C23 | H13 | H14 | 120.0° | 120.0° |
| N05 | C23 | H13 | H15 | 120.0° | 120.0° |
| N05 | C23 | H14 | H15 | 120.0° | 119.9° |
| H1 | C13 | C14 | H10 | 94.8° | 175.0° |
| H1 | C13 | C14 | H11 | 146.7° | 64.9° |
| H1 | C13 | N04 | H33 | 144.3° | 145.1° |
| H2 | C20 | C21 | H3 | 0.4° | 0.3° |
| H2 | C20 | C19 | H5 | 0.1° | 0.2° |
| H4 | C18 | C19 | H5 | 0.1° | 0.1° |
| H4 | C18 | C17 | H12 | 0.5° | 0.1° |
| H6 | C10 | C09 | H29 | 54.0° | 73.3° |
| H6 | C10 | C09 | H30 | 65.1° | 46.1° |
| H7 | C10 | C09 | H29 | 174.4° | 47.3° |
| H7 | C10 | C09 | H30 | 55.4° | 166.7° |
| H13 | C23 | H14 | H15 | 120.0° | 120.1° |
| H16 | C24 | C25 | H17 | 0.2° | 0.0° |
| H18 | C27 | C28 | H19 | 0.3° | 0.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
| H23 | C01 | C02 | H24 | 0.1° | 0.0° |
| H25 | C04 | C05 | H26 | 0.0° | 0.1° |
