ZYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SE | O51 | sing | 1.81Å | 1.81Å | |
| C1 | SE | sing | 1.96Å | 1.97Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C9 | sing | 1.46Å | 1.50Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | C12 | sing | 1.45Å | 1.42Å | |
| O4 | C10 | sing | 1.34Å | 1.37Å | |
| C5 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| O5 | C11 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O6 | C11 | sing | 1.35Å | 1.39Å | |
| C7 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.51Å | 1.56Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.39Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | O6 | sing | 1.45Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | C13 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| SE | O61 | doub | 1.55Å | 1.92Å | |
| O51 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O51 | SE | C1 | 109.5° | 101.0° |
| O51 | SE | O61 | 109.9° | 101.0° |
| SE | O51 | H23 | 109.5° | 114.0° |
| SE | C1 | H1 | 108.1° | 109.5° |
| SE | C1 | H1A | 107.1° | 109.4° |
| SE | C1 | C2 | 113.6° | 109.5° |
| C1 | SE | O61 | 139.6° | 101.0° |
| H1 | C1 | H1A | 112.8° | 109.5° |
| H1 | C1 | C2 | 108.1° | 109.5° |
| H1A | C1 | C2 | 107.1° | 109.5° |
| C9 | N1 | HN1 | 117.0° | 120.0° |
| N1 | C9 | C8 | 112.7° | 109.5° |
| N1 | C9 | C10 | 111.3° | 109.5° |
| N1 | C9 | H9 | 106.2° | 109.5° |
| C9 | N1 | C11 | 126.0° | 120.0° |
| HN1 | N1 | C11 | 117.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | C7 | 121.4° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C7 | 118.3° | 120.0° |
| H3 | C3 | C4 | 119.7° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| H4 | C4 | C5 | 119.2° | 120.0° |
| C12 | O4 | C10 | 117.7° | 117.0° |
| O4 | C12 | H12 | 109.5° | 109.5° |
| O4 | C12 | H12A | 109.4° | 109.5° |
| O4 | C12 | H12B | 109.5° | 109.5° |
| O4 | C10 | C9 | 111.0° | 120.0° |
| O4 | C10 | O3 | 125.1° | 120.0° |
| C4 | C5 | C6 | 118.2° | 119.9° |
| C4 | C5 | C8 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C5 | C8 | 121.5° | 120.0° |
| O5 | C11 | O6 | 123.2° | 120.1° |
| O5 | C11 | N1 | 117.4° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C2 | 121.1° | 120.0° |
| C6 | C7 | H7 | 119.5° | 120.0° |
| O6 | C11 | N1 | 119.4° | 120.0° |
| C11 | O6 | C13 | 125.0° | 117.0° |
| C2 | C7 | H7 | 119.5° | 120.0° |
| C5 | C8 | H8 | 108.8° | 109.4° |
| C5 | C8 | H8A | 108.3° | 109.5° |
| C5 | C8 | C9 | 111.6° | 109.5° |
| H8 | C8 | H8A | 111.1° | 109.5° |
| H8 | C8 | C9 | 108.8° | 109.5° |
| H8A | C8 | C9 | 108.3° | 109.5° |
| C8 | C9 | C10 | 110.4° | 109.4° |
| C8 | C9 | H9 | 107.3° | 109.5° |
| C10 | C9 | H9 | 108.7° | 109.4° |
| C9 | C10 | O3 | 123.9° | 119.9° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| O6 | C13 | C14 | 111.9° | 109.4° |
| O6 | C13 | C15 | 106.5° | 109.4° |
| O6 | C13 | C16 | 111.9° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.4° | 109.5° |
| C14 | C13 | C15 | 109.6° | 109.5° |
| C14 | C13 | C16 | 109.8° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.4° |
| C13 | C15 | H15B | 109.5° | 109.4° |
| C15 | C13 | C16 | 106.9° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.5° |
| C13 | C16 | H16A | 109.5° | 109.5° |
| C13 | C16 | H16B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O51 | SE | C1 | O61 | 167.3° | 103.6° |
| O51 | SE | C1 | H1 | 60.5° | 60.0° |
| O51 | SE | C1 | H1A | 61.4° | 60.0° |
| O51 | SE | C1 | C2 | 179.5° | 180.0° |
| SE | C1 | H1 | H1A | 118.3° | 120.0° |
| SE | C1 | H1 | C2 | 123.4° | 120.0° |
| SE | C1 | H1A | C2 | 122.3° | 120.0° |
| SE | C1 | C2 | C3 | 42.0° | 90.0° |
| SE | C1 | C2 | C7 | 138.1° | 90.2° |
| C1 | SE | O51 | H23 | 3.8° | 180.0° |
| H1 | C1 | H1A | C2 | 118.8° | 120.0° |
| H1 | C1 | C2 | C3 | 78.0° | 30.0° |
| H1 | C1 | C2 | C7 | 101.9° | 149.8° |
| H1 | C1 | SE | O61 | 106.8° | 43.6° |
| H1A | C1 | C2 | C3 | 160.1° | 150.1° |
| H1A | C1 | C2 | C7 | 20.0° | 29.7° |
| H1A | C1 | SE | O61 | 131.3° | 163.6° |
| C9 | N1 | HN1 | C11 | 180.0° | 180.0° |
| N1 | C9 | C10 | O4 | 11.9° | 180.0° |
| C9 | N1 | C11 | O5 | 110.1° | 0.0° |
| C9 | N1 | C11 | O6 | 69.6° | 180.0° |
| N1 | C9 | C8 | C5 | 141.0° | 65.1° |
| N1 | C9 | C8 | H8 | 99.0° | 175.0° |
| N1 | C9 | C8 | H8A | 21.9° | 55.0° |
| N1 | C9 | C8 | C10 | 125.1° | 120.0° |
| N1 | C9 | C8 | H9 | 116.6° | 120.1° |
| N1 | C9 | C10 | H9 | 116.7° | 120.0° |
| N1 | C9 | C10 | O3 | 168.1° | 0.0° |
| HN1 | N1 | C11 | O5 | 69.9° | 180.0° |
| HN1 | N1 | C11 | O6 | 110.4° | 0.0° |
| HN1 | N1 | C9 | C8 | 150.5° | 25.0° |
| HN1 | N1 | C9 | C10 | 84.9° | 95.0° |
| HN1 | N1 | C9 | H9 | 33.3° | 145.0° |
| C1 | C2 | C3 | C7 | 179.9° | 179.8° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.7° |
| C1 | C2 | C7 | H7 | 0.1° | 0.2° |
| C2 | C1 | SE | O61 | 13.2° | 76.4° |
| C2 | C3 | H3 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C3 | C2 | C7 | H7 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C2 | C7 | 179.9° | 179.7° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.2° |
| C3 | C4 | C5 | C8 | 179.7° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C8 | 0.3° | 0.0° |
| C12 | O4 | C10 | C9 | 179.9° | 180.0° |
| C12 | O4 | C10 | O3 | 0.1° | 0.0° |
| O4 | C12 | H12 | H12A | 120.0° | 120.0° |
| O4 | C12 | H12 | H12B | 120.0° | 120.0° |
| O4 | C12 | H12A | H12B | 120.0° | 120.0° |
| O4 | C10 | C9 | C8 | 114.0° | 60.0° |
| O4 | C10 | C9 | O3 | 180.0° | 180.0° |
| O4 | C10 | C9 | H9 | 128.6° | 60.0° |
| C10 | O4 | C12 | H12 | 10.7° | 60.0° |
| C10 | O4 | C12 | H12A | 109.3° | 60.0° |
| C10 | O4 | C12 | H12B | 130.7° | 180.0° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C8 | H8 | 35.3° | 150.0° |
| C4 | C5 | C8 | H8A | 156.1° | 30.0° |
| C4 | C5 | C8 | C9 | 84.7° | 90.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C2 | 0.0° | 0.6° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C8 | H8 | 144.9° | 30.0° |
| C6 | C5 | C8 | H8A | 24.0° | 149.9° |
| C6 | C5 | C8 | C9 | 95.1° | 90.0° |
| O5 | C11 | O6 | N1 | 179.7° | 180.0° |
| O5 | C11 | O6 | C13 | 77.3° | 0.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.4° |
| C7 | C6 | C5 | C8 | 179.8° | 179.8° |
| H6 | C6 | C7 | C2 | 180.0° | 179.7° |
| H6 | C6 | C7 | H7 | 0.0° | 0.3° |
| H6 | C6 | C5 | C8 | 0.2° | 0.0° |
| C11 | O6 | C13 | C14 | 60.1° | 60.0° |
| C11 | O6 | C13 | C15 | 179.9° | 180.0° |
| C11 | O6 | C13 | C16 | 63.7° | 60.0° |
| C5 | C8 | H8 | H8A | 119.1° | 120.0° |
| C5 | C8 | H8 | C9 | 121.8° | 120.0° |
| C5 | C8 | H8A | C9 | 121.2° | 120.0° |
| C5 | C8 | C9 | C10 | 93.9° | 174.9° |
| C5 | C8 | C9 | H9 | 24.4° | 55.0° |
| H8 | C8 | H8A | C9 | 119.4° | 120.0° |
| H8 | C8 | C9 | C10 | 26.2° | 55.0° |
| H8 | C8 | C9 | H9 | 144.5° | 64.9° |
| H8A | C8 | C9 | C10 | 147.1° | 65.0° |
| H8A | C8 | C9 | H9 | 94.6° | 175.1° |
| C8 | C9 | C10 | H9 | 117.4° | 120.0° |
| C8 | C9 | C10 | O3 | 66.0° | 120.0° |
| C8 | C9 | N1 | C11 | 29.5° | 155.0° |
| C10 | C9 | N1 | C11 | 95.1° | 85.0° |
| H9 | C9 | C10 | O3 | 51.4° | 120.0° |
| H9 | C9 | N1 | C11 | 146.7° | 35.0° |
| N1 | C11 | O6 | C13 | 103.0° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
| O6 | C13 | C14 | C15 | 118.0° | 120.0° |
| O6 | C13 | C14 | C16 | 124.9° | 120.0° |
| O6 | C13 | C14 | H14 | 12.4° | 60.0° |
| O6 | C13 | C14 | H14A | 132.5° | 179.9° |
| O6 | C13 | C14 | H14B | 107.5° | 60.0° |
| O6 | C13 | C15 | C16 | 119.7° | 120.0° |
| O6 | C13 | C15 | H15 | 140.4° | 60.1° |
| O6 | C13 | C15 | H15A | 99.6° | 180.0° |
| O6 | C13 | C15 | H15B | 20.4° | 60.0° |
| O6 | C13 | C16 | H16 | 178.9° | 60.0° |
| O6 | C13 | C16 | H16A | 61.1° | 180.0° |
| O6 | C13 | C16 | H16B | 58.9° | 60.0° |
| C13 | C14 | H14 | H14A | 120.0° | 119.9° |
| C13 | C14 | H14 | H14B | 120.0° | 120.1° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | C16 | 119.0° | 120.0° |
| C14 | C13 | C15 | H15 | 98.3° | 180.0° |
| C14 | C13 | C15 | H15A | 21.7° | 60.0° |
| C14 | C13 | C15 | H15B | 141.7° | 60.0° |
| C14 | C13 | C16 | H16 | 54.0° | 60.0° |
| C14 | C13 | C16 | H16A | 174.0° | 60.0° |
| C14 | C13 | C16 | H16B | 66.0° | 180.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | C13 | C15 | 105.5° | 59.9° |
| H14 | C14 | C13 | C16 | 137.3° | 180.0° |
| H14A | C14 | C13 | C15 | 14.5° | 60.0° |
| H14A | C14 | C13 | C16 | 102.6° | 60.1° |
| H14B | C14 | C13 | C15 | 134.6° | 180.0° |
| H14B | C14 | C13 | C16 | 17.4° | 60.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.0° |
| C13 | C15 | H15A | H15B | 120.0° | 119.9° |
| C15 | C13 | C16 | H16 | 64.8° | 180.0° |
| C15 | C13 | C16 | H16A | 55.1° | 60.0° |
| C15 | C13 | C16 | H16B | 175.1° | 60.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.1° |
| H15 | C15 | C13 | C16 | 20.7° | 59.9° |
| H15A | C15 | C13 | C16 | 140.7° | 60.0° |
| H15B | C15 | C13 | C16 | 99.3° | 180.0° |
| C13 | C16 | H16 | H16A | 120.0° | 120.0° |
| C13 | C16 | H16 | H16B | 120.0° | 120.0° |
| C13 | C16 | H16A | H16B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| O61 | SE | O51 | H23 | 175.1° | 76.3° |
