I3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O31 | C26 | doub | 1.21Å | 1.26Å | |
| C26 | O32 | sing | 1.34Å | 1.26Å | |
| C26 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| O14 | P11 | doub | 1.48Å | 1.51Å | |
| O15 | P11 | sing | 1.61Å | 1.51Å | |
| O12 | P11 | sing | 1.61Å | 1.51Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| P11 | O13 | sing | 1.61Å | 1.64Å | |
| C30 | N33 | sing | 1.47Å | 1.45Å | |
| O13 | C04 | sing | 1.43Å | 1.39Å | |
| C04 | C03 | sing | 1.51Å | 1.52Å | |
| N33 | C01 | sing | 1.47Å | 1.45Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.39Å | 1.54Å | Aromatic |
| C03 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| C02 | C09 | sing | 1.39Å | 1.33Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.47Å | Aromatic |
| C09 | O10 | sing | 1.36Å | 1.39Å | |
| C09 | C07 | doub | 1.39Å | 1.54Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C27 | H2 | sing | 1.09Å | 1.10Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C29 | H4 | sing | 1.09Å | 1.10Å | |
| C29 | H5 | sing | 1.09Å | 1.10Å | |
| O32 | H6 | sing | 0.97Å | 0.95Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| N33 | H18 | sing | 1.01Å | 1.00Å | |
| O10 | H20 | sing | 0.97Å | 0.95Å | |
| O12 | H21 | sing | 0.97Å | 0.95Å | |
| O15 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C26 | O32 | 120.6° | 120.0° |
| O31 | C26 | C27 | 119.1° | 120.0° |
| O32 | C26 | C27 | 120.3° | 120.0° |
| C26 | O32 | H6 | 109.5° | 117.0° |
| C26 | C27 | C28 | 112.3° | 109.5° |
| C26 | C27 | H2 | 108.8° | 109.5° |
| C26 | C27 | H3 | 108.8° | 109.5° |
| C27 | C28 | C29 | 111.4° | 109.5° |
| C28 | C27 | H2 | 108.8° | 109.5° |
| C28 | C27 | H3 | 108.7° | 109.4° |
| C27 | C28 | H14 | 109.0° | 109.5° |
| C27 | C28 | H15 | 109.0° | 109.4° |
| C28 | C29 | C30 | 112.7° | 109.5° |
| C28 | C29 | H4 | 108.7° | 109.5° |
| C28 | C29 | H5 | 108.7° | 109.4° |
| C29 | C28 | H14 | 109.0° | 109.5° |
| C29 | C28 | H15 | 109.0° | 109.5° |
| O14 | P11 | O15 | 108.9° | 109.5° |
| O14 | P11 | O12 | 110.4° | 109.5° |
| O14 | P11 | O13 | 108.4° | 109.4° |
| O15 | P11 | O12 | 110.1° | 109.5° |
| O15 | P11 | O13 | 109.3° | 109.5° |
| P11 | O15 | H22 | 109.5° | 114.0° |
| O12 | P11 | O13 | 109.7° | 109.5° |
| P11 | O12 | H21 | 109.5° | 114.0° |
| C29 | C30 | N33 | 109.5° | 109.5° |
| C30 | C29 | H4 | 108.7° | 109.5° |
| C30 | C29 | H5 | 108.7° | 109.5° |
| C29 | C30 | H16 | 109.5° | 109.5° |
| C29 | C30 | H17 | 109.5° | 109.5° |
| P11 | O13 | C04 | 114.7° | 123.0° |
| C30 | N33 | C01 | 109.7° | 111.0° |
| N33 | C30 | H16 | 109.5° | 109.5° |
| N33 | C30 | H17 | 109.5° | 109.5° |
| C30 | N33 | H18 | 109.4° | 111.0° |
| O13 | C04 | C03 | 111.7° | 109.5° |
| O13 | C04 | H9 | 108.9° | 109.5° |
| O13 | C04 | H10 | 108.9° | 109.5° |
| C04 | C03 | C02 | 122.4° | 120.4° |
| C04 | C03 | C05 | 119.0° | 120.4° |
| C03 | C04 | H9 | 108.9° | 109.5° |
| C03 | C04 | H10 | 108.9° | 109.5° |
| N33 | C01 | C02 | 108.4° | 109.5° |
| N33 | C01 | H7 | 109.7° | 109.4° |
| N33 | C01 | H8 | 109.7° | 109.5° |
| C01 | N33 | H18 | 109.4° | 111.0° |
| C01 | C02 | C03 | 123.2° | 120.8° |
| C01 | C02 | C09 | 117.3° | 120.8° |
| C02 | C01 | H7 | 109.7° | 109.5° |
| C02 | C01 | H8 | 109.7° | 109.5° |
| C02 | C03 | C05 | 118.6° | 119.2° |
| C03 | C02 | C09 | 119.5° | 118.4° |
| C03 | C05 | N06 | 122.8° | 120.9° |
| C03 | C05 | H1 | 118.6° | 119.5° |
| C02 | C09 | O10 | 118.6° | 120.5° |
| C02 | C09 | C07 | 119.6° | 119.1° |
| C05 | N06 | C07 | 119.2° | 121.8° |
| N06 | C05 | H1 | 118.6° | 119.6° |
| O10 | C09 | C07 | 121.8° | 120.5° |
| C09 | O10 | H20 | 109.5° | 114.0° |
| C09 | C07 | N06 | 120.3° | 120.7° |
| C09 | C07 | C08 | 120.0° | 119.6° |
| N06 | C07 | C08 | 119.7° | 119.7° |
| C07 | C08 | H11 | 109.5° | 109.5° |
| C07 | C08 | H12 | 109.4° | 109.4° |
| C07 | C08 | H13 | 109.5° | 109.4° |
| H2 | C27 | H3 | 109.5° | 109.4° |
| H4 | C29 | H5 | 109.4° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H9 | C04 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.5° |
| H11 | C08 | H13 | 109.4° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C26 | O32 | C27 | 180.0° | 180.0° |
| O31 | C26 | C27 | C28 | 175.1° | 0.1° |
| O31 | C26 | C27 | H2 | 54.6° | 120.0° |
| O31 | C26 | C27 | H3 | 64.5° | 120.0° |
| O31 | C26 | O32 | H6 | 0.0° | 0.0° |
| O32 | C26 | C27 | C28 | 4.9° | 180.0° |
| O32 | C26 | C27 | H2 | 125.4° | 59.9° |
| O32 | C26 | C27 | H3 | 115.5° | 60.0° |
| C26 | C27 | C28 | H2 | 120.4° | 120.1° |
| C26 | C27 | C28 | H3 | 120.4° | 120.0° |
| C26 | C27 | C28 | C29 | 113.4° | 180.0° |
| C26 | C27 | H2 | H3 | 118.7° | 120.0° |
| C27 | C26 | O32 | H6 | 180.0° | 180.0° |
| C26 | C27 | C28 | H14 | 126.3° | 59.9° |
| C26 | C27 | C28 | H15 | 6.9° | 60.0° |
| C27 | C28 | C29 | H14 | 120.3° | 120.0° |
| C27 | C28 | C29 | H15 | 120.3° | 120.0° |
| C27 | C28 | C29 | C30 | 128.8° | 180.0° |
| C28 | C27 | H2 | H3 | 118.7° | 119.9° |
| C27 | C28 | C29 | H4 | 8.3° | 60.0° |
| C27 | C28 | C29 | H5 | 110.8° | 60.0° |
| C27 | C28 | H14 | H15 | 119.1° | 119.9° |
| C28 | C29 | C30 | H4 | 120.5° | 120.0° |
| C28 | C29 | C30 | H5 | 120.5° | 120.0° |
| C28 | C29 | C30 | N33 | 145.7° | 180.0° |
| C29 | C28 | C27 | H2 | 7.0° | 59.9° |
| C29 | C28 | C27 | H3 | 126.2° | 60.0° |
| C28 | C29 | H4 | H5 | 118.5° | 119.9° |
| C29 | C28 | H14 | H15 | 119.1° | 120.0° |
| C28 | C29 | C30 | H16 | 25.6° | 60.0° |
| C28 | C29 | C30 | H17 | 94.4° | 60.0° |
| O14 | P11 | O15 | O12 | 121.1° | 120.0° |
| O14 | P11 | O15 | O13 | 118.3° | 120.0° |
| O14 | P11 | O12 | O13 | 119.5° | 120.0° |
| O14 | P11 | O13 | C04 | 51.6° | 55.0° |
| O14 | P11 | O12 | H21 | 0.0° | 180.0° |
| O14 | P11 | O15 | H22 | 0.0° | 60.1° |
| O15 | P11 | O12 | O13 | 120.3° | 120.0° |
| O15 | P11 | O13 | C04 | 67.0° | 175.0° |
| O15 | P11 | O12 | H21 | 120.2° | 60.0° |
| O12 | P11 | O13 | C04 | 172.2° | 65.0° |
| O12 | P11 | O15 | H22 | 121.1° | 60.0° |
| C29 | C30 | N33 | H16 | 120.0° | 120.0° |
| C29 | C30 | N33 | H17 | 120.0° | 120.0° |
| C29 | C30 | N33 | C01 | 131.2° | 180.0° |
| C30 | C29 | H4 | H5 | 118.5° | 120.1° |
| C30 | C29 | C28 | H14 | 110.9° | 60.0° |
| C30 | C29 | C28 | H15 | 8.5° | 60.0° |
| C29 | C30 | H16 | H17 | 120.0° | 120.0° |
| C29 | C30 | N33 | H18 | 11.2° | 56.0° |
| P11 | O13 | C04 | C03 | 163.6° | 180.0° |
| P11 | O13 | C04 | H9 | 43.3° | 60.0° |
| P11 | O13 | C04 | H10 | 76.1° | 60.0° |
| O13 | P11 | O12 | H21 | 119.5° | 60.0° |
| O13 | P11 | O15 | H22 | 118.3° | 180.0° |
| C30 | N33 | C01 | H18 | 120.0° | 124.0° |
| C30 | N33 | C01 | C02 | 106.7° | 180.0° |
| N33 | C30 | C29 | H4 | 93.9° | 60.0° |
| N33 | C30 | C29 | H5 | 25.2° | 60.0° |
| C30 | N33 | C01 | H7 | 13.1° | 60.0° |
| C30 | N33 | C01 | H8 | 133.5° | 60.0° |
| N33 | C30 | H16 | H17 | 120.0° | 120.0° |
| O13 | C04 | C03 | H9 | 120.3° | 120.0° |
| O13 | C04 | C03 | H10 | 120.3° | 120.0° |
| O13 | C04 | C03 | C02 | 71.0° | 180.0° |
| O13 | C04 | C03 | C05 | 109.9° | 0.0° |
| O13 | C04 | H9 | H10 | 119.0° | 120.0° |
| C04 | C03 | C02 | C01 | 1.5° | 0.3° |
| C04 | C03 | C02 | C05 | 179.2° | 180.0° |
| C04 | C03 | C02 | C09 | 179.1° | 179.9° |
| C04 | C03 | C05 | N06 | 178.9° | 180.0° |
| C04 | C03 | C05 | H1 | 1.1° | 0.0° |
| C03 | C04 | H9 | H10 | 119.0° | 120.0° |
| N33 | C01 | C02 | H7 | 119.8° | 120.0° |
| N33 | C01 | C02 | H8 | 119.8° | 120.0° |
| N33 | C01 | C02 | C03 | 112.3° | 89.7° |
| N33 | C01 | C02 | C09 | 68.3° | 90.1° |
| N33 | C01 | H7 | H8 | 120.5° | 120.0° |
| C01 | N33 | C30 | H16 | 108.7° | 60.0° |
| C01 | N33 | C30 | H17 | 11.3° | 60.0° |
| C01 | C02 | C03 | C09 | 179.4° | 179.8° |
| C01 | C02 | C03 | C05 | 179.4° | 179.7° |
| C01 | C02 | C09 | O10 | 0.5° | 0.2° |
| C01 | C02 | C09 | C07 | 179.5° | 179.7° |
| C02 | C01 | H7 | H8 | 120.5° | 120.0° |
| C02 | C01 | N33 | H18 | 133.3° | 56.0° |
| C02 | C03 | C05 | N06 | 0.3° | 0.0° |
| C03 | C02 | C09 | O10 | 179.9° | 180.0° |
| C03 | C02 | C09 | C07 | 0.1° | 0.1° |
| C02 | C03 | C05 | H1 | 179.7° | 180.0° |
| C03 | C02 | C01 | H7 | 7.5° | 30.3° |
| C03 | C02 | C01 | H8 | 127.9° | 150.3° |
| C02 | C03 | C04 | H9 | 49.4° | 60.0° |
| C02 | C03 | C04 | H10 | 168.7° | 60.0° |
| C05 | C03 | C02 | C09 | 0.0° | 0.0° |
| C03 | C05 | N06 | H1 | 180.0° | 180.0° |
| C03 | C05 | N06 | C07 | 0.4° | 0.0° |
| C05 | C03 | C04 | H9 | 129.8° | 119.9° |
| C05 | C03 | C04 | H10 | 10.5° | 120.0° |
| C02 | C09 | O10 | C07 | 180.0° | 179.9° |
| C02 | C09 | C07 | N06 | 0.0° | 0.0° |
| C02 | C09 | C07 | C08 | 179.9° | 180.0° |
| C09 | C02 | C01 | H7 | 171.9° | 150.0° |
| C09 | C02 | C01 | H8 | 51.5° | 30.0° |
| C02 | C09 | O10 | H20 | 180.0° | 90.1° |
| C05 | N06 | C07 | C09 | 0.3° | 0.0° |
| C05 | N06 | C07 | C08 | 179.6° | 180.0° |
| O10 | C09 | C07 | N06 | 180.0° | 180.0° |
| O10 | C09 | C07 | C08 | 0.1° | 0.1° |
| C09 | C07 | N06 | C08 | 179.9° | 180.0° |
| C09 | C07 | C08 | H11 | 179.9° | 90.0° |
| C09 | C07 | C08 | H12 | 59.9° | 150.0° |
| C09 | C07 | C08 | H13 | 60.1° | 30.0° |
| C07 | C09 | O10 | H20 | 0.0° | 90.0° |
| C07 | N06 | C05 | H1 | 179.6° | 180.0° |
| N06 | C07 | C08 | H11 | 0.0° | 90.0° |
| N06 | C07 | C08 | H12 | 120.0° | 30.0° |
| N06 | C07 | C08 | H13 | 120.0° | 150.0° |
| C07 | C08 | H11 | H12 | 120.0° | 119.9° |
| C07 | C08 | H11 | H13 | 120.0° | 120.0° |
| C07 | C08 | H12 | H13 | 120.0° | 119.9° |
| H2 | C27 | C28 | H14 | 113.3° | 180.0° |
| H2 | C27 | C28 | H15 | 127.3° | 60.1° |
| H3 | C27 | C28 | H14 | 5.9° | 60.0° |
| H3 | C27 | C28 | H15 | 113.6° | 180.0° |
| H4 | C29 | C28 | H14 | 128.6° | 180.0° |
| H4 | C29 | C28 | H15 | 112.0° | 60.0° |
| H4 | C29 | C30 | H16 | 146.1° | 180.0° |
| H4 | C29 | C30 | H17 | 26.1° | 60.0° |
| H5 | C29 | C28 | H14 | 9.6° | 60.0° |
| H5 | C29 | C28 | H15 | 129.0° | 180.0° |
| H5 | C29 | C30 | H16 | 94.9° | 60.0° |
| H5 | C29 | C30 | H17 | 145.2° | 180.0° |
| H7 | C01 | N33 | H18 | 106.9° | 64.0° |
| H8 | C01 | N33 | H18 | 13.4° | 176.0° |
| H11 | C08 | H12 | H13 | 120.0° | 120.1° |
| H16 | C30 | N33 | H18 | 131.2° | 176.1° |
| H17 | C30 | N33 | H18 | 108.8° | 64.0° |
