IYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | P01 | doub | 1.48Å | 1.51Å | |
| C15 | O05 | sing | 1.43Å | 1.46Å | |
| C15 | C1 | sing | 1.53Å | 1.50Å | |
| P01 | O05 | sing | 1.61Å | 1.59Å | |
| P01 | O03 | sing | 1.61Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| P01 | O1 | sing | 1.61Å | 1.55Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O03 | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C10 | H24 | sing | 1.09Å | 1.10Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | P01 | O05 | 111.7° | 109.5° |
| O07 | P01 | O03 | 115.7° | 109.5° |
| O07 | P01 | O1 | 108.9° | 109.5° |
| O05 | C15 | C1 | 108.6° | 109.5° |
| C15 | O05 | P01 | 118.7° | 123.0° |
| O05 | C15 | H15 | 109.7° | 109.5° |
| O05 | C15 | H16 | 109.7° | 109.5° |
| C15 | C1 | C2 | 113.3° | 109.5° |
| C1 | C15 | H15 | 109.7° | 109.4° |
| C1 | C15 | H16 | 109.7° | 109.5° |
| C15 | C1 | H18 | 108.5° | 109.5° |
| C15 | C1 | H19 | 108.5° | 109.4° |
| O05 | P01 | O03 | 111.1° | 109.5° |
| O05 | P01 | O1 | 99.6° | 109.5° |
| O03 | P01 | O1 | 108.6° | 109.5° |
| P01 | O03 | H17 | 109.5° | 114.0° |
| C1 | C2 | C3 | 113.0° | 109.4° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.4° |
| C2 | C1 | H18 | 108.5° | 109.5° |
| C2 | C1 | H19 | 108.5° | 109.5° |
| C8 | C7 | C6 | 113.8° | 109.5° |
| C7 | C8 | C9 | 115.7° | 109.5° |
| C8 | C7 | H11 | 108.4° | 109.5° |
| C8 | C7 | H12 | 108.4° | 109.5° |
| C7 | C8 | H13 | 107.9° | 109.4° |
| C7 | C8 | H14 | 107.9° | 109.4° |
| C7 | C6 | C5 | 114.5° | 109.4° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C7 | C6 | H10 | 108.2° | 109.4° |
| C6 | C7 | H11 | 108.4° | 109.5° |
| C6 | C7 | H12 | 108.4° | 109.4° |
| C8 | C9 | C10 | 111.6° | 109.4° |
| C9 | C8 | H13 | 107.9° | 109.5° |
| C9 | C8 | H14 | 107.9° | 109.5° |
| C8 | C9 | H20 | 109.0° | 109.5° |
| C8 | C9 | H21 | 108.9° | 109.5° |
| C10 | C9 | H20 | 108.9° | 109.4° |
| C10 | C9 | H21 | 108.9° | 109.5° |
| C9 | C10 | H22 | 109.5° | 109.5° |
| C9 | C10 | H23 | 109.5° | 109.5° |
| C9 | C10 | H24 | 109.5° | 109.4° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C3 | C2 | H1 | 108.6° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C2 | C3 | H4 | 108.4° | 109.5° |
| C3 | C4 | C5 | 114.7° | 109.5° |
| C4 | C3 | H3 | 108.4° | 109.4° |
| C4 | C3 | H4 | 108.4° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.5° |
| C3 | C4 | H6 | 108.2° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.4° |
| C5 | C4 | H5 | 108.1° | 109.5° |
| C5 | C4 | H6 | 108.1° | 109.4° |
| C4 | C5 | H7 | 108.4° | 109.5° |
| C4 | C5 | H8 | 108.4° | 109.4° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C6 | C5 | H8 | 108.4° | 109.4° |
| C5 | C6 | H9 | 108.2° | 109.6° |
| C5 | C6 | H10 | 108.2° | 109.5° |
| P01 | O1 | H25 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.5° |
| H22 | C10 | H23 | 109.5° | 109.5° |
| H22 | C10 | H24 | 109.4° | 109.4° |
| H23 | C10 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | P01 | O05 | C15 | 31.5° | 55.0° |
| O07 | P01 | O05 | O03 | 130.8° | 120.0° |
| O07 | P01 | O05 | O1 | 114.9° | 120.0° |
| O07 | P01 | O03 | O1 | 122.8° | 120.0° |
| O07 | P01 | O03 | H17 | 0.0° | 180.0° |
| O07 | P01 | O1 | H25 | 0.0° | 60.0° |
| O05 | C15 | C1 | H15 | 119.9° | 120.0° |
| O05 | C15 | C1 | H16 | 119.9° | 120.0° |
| C15 | O05 | P01 | O03 | 99.3° | 65.0° |
| O05 | C15 | C1 | C2 | 64.1° | 180.0° |
| C15 | O05 | P01 | O1 | 146.4° | 175.0° |
| O05 | C15 | H15 | H16 | 120.4° | 120.0° |
| O05 | C15 | C1 | H18 | 56.5° | 60.0° |
| O05 | C15 | C1 | H19 | 175.3° | 60.0° |
| C1 | C15 | O05 | P01 | 160.5° | 180.0° |
| C15 | C1 | C2 | H18 | 120.6° | 120.0° |
| C15 | C1 | C2 | H19 | 120.6° | 119.9° |
| C15 | C1 | C2 | C3 | 176.3° | 180.0° |
| C15 | C1 | C2 | H1 | 55.8° | 60.0° |
| C15 | C1 | C2 | H2 | 63.2° | 60.0° |
| C1 | C15 | H15 | H16 | 120.4° | 120.0° |
| C15 | C1 | H18 | H19 | 118.3° | 120.0° |
| O05 | P01 | O03 | O1 | 108.6° | 120.0° |
| P01 | O05 | C15 | H15 | 79.6° | 60.0° |
| P01 | O05 | C15 | H16 | 40.6° | 60.0° |
| O05 | P01 | O03 | H17 | 128.7° | 60.0° |
| O05 | P01 | O1 | H25 | 117.0° | 180.0° |
| O03 | P01 | O1 | H25 | 126.8° | 60.0° |
| C1 | C2 | C3 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 55.6° | 180.0° |
| C1 | C2 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | C3 | H3 | 176.1° | 60.0° |
| C1 | C2 | C3 | H4 | 65.1° | 60.0° |
| C2 | C1 | C15 | H15 | 176.0° | 60.0° |
| C2 | C1 | C15 | H16 | 55.8° | 60.0° |
| C2 | C1 | H18 | H19 | 118.3° | 120.0° |
| C8 | C7 | C6 | H11 | 120.7° | 120.0° |
| C8 | C7 | C6 | H12 | 120.7° | 120.0° |
| C7 | C8 | C9 | H13 | 120.9° | 120.0° |
| C7 | C8 | C9 | H14 | 120.9° | 120.0° |
| C7 | C8 | C9 | C10 | 172.1° | 180.0° |
| C8 | C7 | C6 | C5 | 58.3° | 180.0° |
| C8 | C7 | C6 | H9 | 179.0° | 60.0° |
| C8 | C7 | C6 | H10 | 62.5° | 60.0° |
| C8 | C7 | H11 | H12 | 118.0° | 120.0° |
| C7 | C8 | H13 | H14 | 117.2° | 119.9° |
| C7 | C8 | C9 | H20 | 51.8° | 60.1° |
| C7 | C8 | C9 | H21 | 67.6° | 60.0° |
| C6 | C7 | C8 | C9 | 154.4° | 180.0° |
| C7 | C6 | C5 | C4 | 46.7° | 180.0° |
| C7 | C6 | C5 | H9 | 120.7° | 120.1° |
| C7 | C6 | C5 | H10 | 120.7° | 119.9° |
| C7 | C6 | C5 | H7 | 73.9° | 60.0° |
| C7 | C6 | C5 | H8 | 167.3° | 60.1° |
| C7 | C6 | H9 | H10 | 117.7° | 120.0° |
| C6 | C7 | H11 | H12 | 118.0° | 120.0° |
| C6 | C7 | C8 | H13 | 84.7° | 60.0° |
| C6 | C7 | C8 | H14 | 33.5° | 60.0° |
| C8 | C9 | C10 | H20 | 120.4° | 120.0° |
| C8 | C9 | C10 | H21 | 120.3° | 120.0° |
| C9 | C8 | C7 | H11 | 85.0° | 60.0° |
| C9 | C8 | C7 | H12 | 33.7° | 60.0° |
| C9 | C8 | H13 | H14 | 117.2° | 120.1° |
| C8 | C9 | H20 | H21 | 119.0° | 120.0° |
| C8 | C9 | C10 | H22 | 180.0° | 60.0° |
| C8 | C9 | C10 | H23 | 60.0° | 60.0° |
| C8 | C9 | C10 | H24 | 60.0° | 180.0° |
| C10 | C9 | C8 | H13 | 67.0° | 60.0° |
| C10 | C9 | C8 | H14 | 51.2° | 60.0° |
| C10 | C9 | H20 | H21 | 119.0° | 120.0° |
| C9 | C10 | H22 | H23 | 120.0° | 120.0° |
| C9 | C10 | H22 | H24 | 120.0° | 120.0° |
| C9 | C10 | H23 | H24 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 120.6° | 120.0° |
| C2 | C3 | C4 | H4 | 120.6° | 120.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C3 | C2 | H1 | H2 | 118.4° | 120.1° |
| C2 | C3 | H3 | H4 | 118.1° | 120.0° |
| C2 | C3 | C4 | H5 | 60.8° | 60.0° |
| C2 | C3 | C4 | H6 | 57.7° | 60.0° |
| C3 | C2 | C1 | H18 | 63.2° | 60.0° |
| C3 | C2 | C1 | H19 | 55.7° | 60.1° |
| C3 | C4 | C5 | H5 | 120.8° | 120.0° |
| C3 | C4 | C5 | H6 | 120.8° | 120.0° |
| C3 | C4 | C5 | C6 | 164.4° | 180.0° |
| C4 | C3 | C2 | H1 | 65.0° | 60.0° |
| C4 | C3 | C2 | H2 | 176.1° | 60.0° |
| C4 | C3 | H3 | H4 | 118.1° | 120.0° |
| C3 | C4 | H5 | H6 | 117.6° | 120.0° |
| C3 | C4 | C5 | H7 | 75.1° | 60.0° |
| C3 | C4 | C5 | H8 | 43.8° | 60.1° |
| C4 | C5 | C6 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | H8 | 120.6° | 119.9° |
| C5 | C4 | C3 | H3 | 57.8° | 60.0° |
| C5 | C4 | C3 | H4 | 60.9° | 60.0° |
| C5 | C4 | H5 | H6 | 117.6° | 120.0° |
| C4 | C5 | H7 | H8 | 118.1° | 120.0° |
| C4 | C5 | C6 | H9 | 74.0° | 59.9° |
| C4 | C5 | C6 | H10 | 167.4° | 60.1° |
| C6 | C5 | C4 | H5 | 43.6° | 59.9° |
| C6 | C5 | C4 | H6 | 74.8° | 60.1° |
| C6 | C5 | H7 | H8 | 118.1° | 120.0° |
| C5 | C6 | H9 | H10 | 117.7° | 120.0° |
| C5 | C6 | C7 | H11 | 62.4° | 59.9° |
| C5 | C6 | C7 | H12 | 178.9° | 60.0° |
| O1 | P01 | O03 | H17 | 122.7° | 60.0° |
| H1 | C2 | C3 | H3 | 55.6° | 60.0° |
| H1 | C2 | C3 | H4 | 174.4° | 180.0° |
| H1 | C2 | C1 | H18 | 176.3° | 179.9° |
| H1 | C2 | C1 | H19 | 64.8° | 60.0° |
| H2 | C2 | C3 | H3 | 63.3° | 180.0° |
| H2 | C2 | C3 | H4 | 55.5° | 60.0° |
| H2 | C2 | C1 | H18 | 57.3° | 60.0° |
| H2 | C2 | C1 | H19 | 176.2° | 179.9° |
| H3 | C3 | C4 | H5 | 178.6° | 180.0° |
| H3 | C3 | C4 | H6 | 62.9° | 60.0° |
| H4 | C3 | C4 | H5 | 59.9° | 60.0° |
| H4 | C3 | C4 | H6 | 178.3° | 180.0° |
| H5 | C4 | C5 | H7 | 164.2° | 180.0° |
| H5 | C4 | C5 | H8 | 77.0° | 60.0° |
| H6 | C4 | C5 | H7 | 45.7° | 60.0° |
| H6 | C4 | C5 | H8 | 164.6° | 180.0° |
| H7 | C5 | C6 | H9 | 165.4° | 180.0° |
| H7 | C5 | C6 | H10 | 46.9° | 60.0° |
| H8 | C5 | C6 | H9 | 46.6° | 59.9° |
| H8 | C5 | C6 | H10 | 71.9° | 180.0° |
| H9 | C6 | C7 | H11 | 58.3° | 180.0° |
| H9 | C6 | C7 | H12 | 60.4° | 60.1° |
| H10 | C6 | C7 | H11 | 176.9° | 60.0° |
| H10 | C6 | C7 | H12 | 58.2° | 180.0° |
| H11 | C7 | C8 | H13 | 35.9° | 180.0° |
| H11 | C7 | C8 | H14 | 154.1° | 60.0° |
| H12 | C7 | C8 | H13 | 154.6° | 60.0° |
| H12 | C7 | C8 | H14 | 87.2° | 180.0° |
| H13 | C8 | C9 | H20 | 172.7° | 180.0° |
| H13 | C8 | C9 | H21 | 53.3° | 59.9° |
| H14 | C8 | C9 | H20 | 69.1° | 59.9° |
| H14 | C8 | C9 | H21 | 171.5° | 180.0° |
| H15 | C15 | C1 | H18 | 63.4° | 60.0° |
| H15 | C15 | C1 | H19 | 55.5° | 180.0° |
| H16 | C15 | C1 | H18 | 176.3° | 180.0° |
| H16 | C15 | C1 | H19 | 64.8° | 60.0° |
| H20 | C9 | C10 | H22 | 59.6° | 180.0° |
| H20 | C9 | C10 | H23 | 179.7° | 60.0° |
| H20 | C9 | C10 | H24 | 60.3° | 60.0° |
| H21 | C9 | C10 | H22 | 59.7° | 59.9° |
| H21 | C9 | C10 | H23 | 60.3° | 180.0° |
| H21 | C9 | C10 | H24 | 179.7° | 60.0° |
| H22 | C10 | H23 | H24 | 119.9° | 120.0° |
