YI9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.52Å | |
| C08 | N09 | sing | 1.47Å | 1.45Å | |
| N09 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | N17 | doub | 1.31Å | 1.32Å | |
| C10 | C11 | sing | 1.52Å | 1.37Å | |
| N17 | C15 | sing | 1.33Å | 1.33Å | |
| C11 | C12 | sing | 1.52Å | 1.37Å | |
| C15 | O16 | doub | 1.22Å | 1.18Å | |
| C15 | N14 | sing | 1.34Å | 1.32Å | |
| C12 | N14 | sing | 1.35Å | 1.31Å | |
| C12 | O13 | doub | 1.21Å | 1.18Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| N09 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 109.1° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C01 | C02 | H4 | 109.6° | 109.5° |
| C01 | C02 | H5 | 109.6° | 109.4° |
| C07 | C06 | C05 | 109.6° | 109.5° |
| C06 | C07 | C08 | 110.6° | 109.5° |
| C07 | C06 | H12 | 109.4° | 109.4° |
| C07 | C06 | H13 | 109.4° | 109.5° |
| C06 | C07 | H14 | 109.2° | 109.4° |
| C06 | C07 | H15 | 109.2° | 109.5° |
| C06 | C05 | C04 | 111.3° | 109.4° |
| C06 | C05 | H10 | 109.0° | 109.4° |
| C06 | C05 | H11 | 109.0° | 109.5° |
| C05 | C06 | H12 | 109.5° | 109.5° |
| C05 | C06 | H13 | 109.4° | 109.5° |
| C02 | C03 | C04 | 110.4° | 109.5° |
| C03 | C02 | H4 | 109.6° | 109.5° |
| C03 | C02 | H5 | 109.6° | 109.5° |
| C02 | C03 | H6 | 109.2° | 109.5° |
| C02 | C03 | H7 | 109.3° | 109.4° |
| C07 | C08 | N09 | 110.7° | 109.5° |
| C08 | C07 | H14 | 109.2° | 109.5° |
| C08 | C07 | H15 | 109.2° | 109.5° |
| C07 | C08 | H16 | 109.2° | 109.5° |
| C07 | C08 | H17 | 109.2° | 109.5° |
| C05 | C04 | C03 | 110.5° | 109.4° |
| C05 | C04 | H8 | 109.2° | 109.5° |
| C05 | C04 | H9 | 109.2° | 109.5° |
| C04 | C05 | H10 | 109.0° | 109.5° |
| C04 | C05 | H11 | 109.0° | 109.5° |
| C04 | C03 | H6 | 109.3° | 109.5° |
| C04 | C03 | H7 | 109.3° | 109.5° |
| C03 | C04 | H8 | 109.2° | 109.4° |
| C03 | C04 | H9 | 109.2° | 109.4° |
| C08 | N09 | C10 | 118.7° | 120.1° |
| N09 | C08 | H16 | 109.2° | 109.4° |
| N09 | C08 | H17 | 109.2° | 109.5° |
| C08 | N09 | H18 | 120.6° | 119.9° |
| N09 | C10 | N17 | 120.6° | 121.0° |
| N09 | C10 | C11 | 119.6° | 121.1° |
| C10 | N09 | H18 | 120.7° | 120.0° |
| N17 | C10 | C11 | 119.8° | 117.9° |
| C10 | N17 | C15 | 121.3° | 122.6° |
| C10 | C11 | C12 | 117.7° | 116.2° |
| C10 | C11 | H19 | 107.4° | 108.1° |
| C10 | C11 | H20 | 107.4° | 108.2° |
| N17 | C15 | O16 | 120.5° | 117.6° |
| N17 | C15 | N14 | 119.5° | 124.8° |
| C11 | C12 | N14 | 120.3° | 117.1° |
| C11 | C12 | O13 | 119.3° | 121.4° |
| C12 | C11 | H19 | 107.4° | 108.1° |
| C12 | C11 | H20 | 107.4° | 108.1° |
| O16 | C15 | N14 | 120.0° | 117.6° |
| C15 | N14 | C12 | 121.4° | 121.4° |
| C15 | N14 | H21 | 119.3° | 119.4° |
| N14 | C12 | O13 | 120.3° | 121.5° |
| C12 | N14 | H21 | 119.3° | 119.2° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.4° | 109.4° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H8 | C04 | H9 | 109.4° | 109.5° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.5° | 109.4° |
| H19 | C11 | H20 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 119.9° | 120.0° |
| C01 | C02 | C03 | C04 | 61.3° | NaN° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 120.2° | 119.9° |
| C01 | C02 | C03 | H6 | 58.8° | 59.9° |
| C01 | C02 | C03 | H7 | 178.5° | 60.0° |
| C07 | C06 | C05 | H12 | 120.0° | 119.9° |
| C07 | C06 | C05 | H13 | 120.0° | 120.0° |
| C06 | C07 | C08 | H14 | 120.2° | 119.9° |
| C06 | C07 | C08 | H15 | 120.2° | 120.0° |
| C07 | C06 | C05 | C04 | 160.2° | 180.0° |
| C06 | C07 | C08 | N09 | 177.5° | 180.0° |
| C07 | C06 | C05 | H10 | 40.0° | 60.0° |
| C07 | C06 | C05 | H11 | 79.5° | 60.0° |
| C07 | C06 | H12 | H13 | 119.9° | 120.0° |
| C06 | C07 | H14 | H15 | 119.5° | 120.0° |
| C06 | C07 | C08 | H16 | 57.3° | 60.0° |
| C06 | C07 | C08 | H17 | 62.3° | 60.0° |
| C05 | C06 | C07 | C08 | 60.1° | 180.0° |
| C06 | C05 | C04 | H10 | 120.3° | 119.9° |
| C06 | C05 | C04 | H11 | 120.3° | 120.0° |
| C06 | C05 | C04 | C03 | 133.8° | 180.0° |
| C06 | C05 | C04 | H8 | 13.6° | 60.1° |
| C06 | C05 | C04 | H9 | 106.1° | 60.0° |
| C06 | C05 | H10 | H11 | 119.2° | 120.0° |
| C05 | C06 | H12 | H13 | 119.9° | 120.1° |
| C05 | C06 | C07 | H14 | 179.7° | 60.1° |
| C05 | C06 | C07 | H15 | 60.1° | 59.9° |
| C02 | C03 | C04 | C05 | 129.1° | 180.0° |
| C02 | C03 | C04 | H6 | 120.1° | 120.0° |
| C02 | C03 | C04 | H7 | 120.1° | 120.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 60.0° |
| C03 | C02 | H4 | H5 | 120.2° | 120.0° |
| C02 | C03 | H6 | H7 | 119.6° | 119.9° |
| C02 | C03 | C04 | H8 | 8.9° | 60.0° |
| C02 | C03 | C04 | H9 | 110.7° | 60.0° |
| C07 | C08 | N09 | H16 | 120.2° | 120.0° |
| C07 | C08 | N09 | H17 | 120.2° | 120.1° |
| C07 | C08 | N09 | C10 | 151.3° | 180.0° |
| C08 | C07 | C06 | H12 | 179.8° | 60.1° |
| C08 | C07 | C06 | H13 | 59.9° | 59.9° |
| C08 | C07 | H14 | H15 | 119.5° | 120.1° |
| C07 | C08 | H16 | H17 | 119.4° | 120.1° |
| C07 | C08 | N09 | H18 | 28.7° | 0.1° |
| C05 | C04 | C03 | H8 | 120.2° | 120.0° |
| C05 | C04 | C03 | H9 | 120.2° | 120.0° |
| C05 | C04 | C03 | H6 | 9.0° | 60.0° |
| C05 | C04 | C03 | H7 | 110.8° | 60.0° |
| C05 | C04 | H8 | H9 | 119.5° | 120.1° |
| C04 | C05 | H10 | H11 | 119.2° | 120.1° |
| C04 | C05 | C06 | H12 | 79.8° | 60.1° |
| C04 | C05 | C06 | H13 | 40.2° | 60.0° |
| C04 | C03 | C02 | H4 | 178.7° | 60.0° |
| C04 | C03 | C02 | H5 | 58.6° | 60.0° |
| C04 | C03 | H6 | H7 | 119.6° | 120.0° |
| C03 | C04 | H8 | H9 | 119.5° | 120.0° |
| C03 | C04 | C05 | H10 | 106.0° | 60.0° |
| C03 | C04 | C05 | H11 | 13.5° | 60.1° |
| C08 | N09 | C10 | H18 | 180.0° | 179.9° |
| C08 | N09 | C10 | N17 | 172.7° | 0.1° |
| C08 | N09 | C10 | C11 | 7.1° | 179.7° |
| N09 | C08 | C07 | H14 | 62.3° | 60.1° |
| N09 | C08 | C07 | H15 | 57.4° | 60.0° |
| N09 | C08 | H16 | H17 | 119.4° | 119.9° |
| N09 | C10 | N17 | C11 | 179.7° | 179.7° |
| N09 | C10 | N17 | C15 | 179.9° | 179.7° |
| N09 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | N09 | C08 | H16 | 88.5° | 60.0° |
| C10 | N09 | C08 | H17 | 31.1° | 59.9° |
| N09 | C10 | C11 | H19 | 58.9° | 58.6° |
| N09 | C10 | C11 | H20 | 58.8° | 58.0° |
| N17 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | N17 | C15 | O16 | 180.0° | 180.0° |
| C10 | N17 | C15 | N14 | 0.2° | 0.0° |
| N17 | C10 | N09 | H18 | 7.4° | 180.0° |
| N17 | C10 | C11 | H19 | 121.4° | 121.7° |
| N17 | C10 | C11 | H20 | 121.0° | 121.7° |
| C11 | C10 | N17 | C15 | 0.2° | 0.0° |
| C10 | C11 | C12 | H19 | 121.2° | 121.7° |
| C10 | C11 | C12 | H20 | 121.2° | 121.8° |
| C10 | C11 | C12 | N14 | 0.1° | 0.0° |
| C10 | C11 | C12 | O13 | 179.7° | 180.0° |
| C11 | C10 | N09 | H18 | 172.9° | 0.3° |
| C10 | C11 | H19 | H20 | 116.3° | 116.8° |
| N17 | C15 | O16 | N14 | 179.8° | 180.0° |
| N17 | C15 | N14 | C12 | 0.5° | 0.0° |
| N17 | C15 | N14 | H21 | 179.5° | 180.0° |
| C11 | C12 | N14 | C15 | 0.4° | 0.0° |
| C11 | C12 | N14 | O13 | 179.6° | 180.0° |
| C12 | C11 | H19 | H20 | 116.2° | 116.7° |
| C11 | C12 | N14 | H21 | 179.6° | 179.9° |
| O16 | C15 | N14 | C12 | 179.7° | 180.0° |
| O16 | C15 | N14 | H21 | 0.3° | 0.0° |
| C15 | N14 | C12 | H21 | 180.0° | 179.9° |
| C15 | N14 | C12 | O13 | 179.9° | 180.0° |
| N14 | C12 | C11 | H19 | 121.1° | 121.7° |
| N14 | C12 | C11 | H20 | 121.3° | 121.8° |
| O13 | C12 | C11 | H19 | 58.6° | 58.3° |
| O13 | C12 | C11 | H20 | 59.1° | 58.2° |
| O13 | C12 | N14 | H21 | 0.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.0° | 59.9° |
| H1 | C01 | C02 | H5 | 60.1° | 60.1° |
| H2 | C01 | C02 | H4 | 60.0° | 60.0° |
| H2 | C01 | C02 | H5 | 179.9° | 180.0° |
| H3 | C01 | C02 | H4 | 179.9° | 179.9° |
| H3 | C01 | C02 | H5 | 59.9° | 60.0° |
| H4 | C02 | C03 | H6 | 61.1° | 180.0° |
| H4 | C02 | C03 | H7 | 58.6° | 60.0° |
| H5 | C02 | C03 | H6 | 178.8° | 60.0° |
| H5 | C02 | C03 | H7 | 61.5° | 180.0° |
| H6 | C03 | C04 | H8 | 111.2° | 180.0° |
| H6 | C03 | C04 | H9 | 129.1° | 60.0° |
| H7 | C03 | C04 | H8 | 129.0° | 60.0° |
| H7 | C03 | C04 | H9 | 9.4° | 180.0° |
| H8 | C04 | C05 | H10 | 133.9° | 180.0° |
| H8 | C04 | C05 | H11 | 106.7° | 59.9° |
| H9 | C04 | C05 | H10 | 14.2° | 59.9° |
| H9 | C04 | C05 | H11 | 133.7° | 180.0° |
| H10 | C05 | C06 | H12 | 160.0° | 179.9° |
| H10 | C05 | C06 | H13 | 80.1° | 60.0° |
| H11 | C05 | C06 | H12 | 40.5° | 59.9° |
| H11 | C05 | C06 | H13 | 160.4° | 180.0° |
| H12 | C06 | C07 | H14 | 59.7° | 180.0° |
| H12 | C06 | C07 | H15 | 60.0° | 60.0° |
| H13 | C06 | C07 | H14 | 60.3° | 60.0° |
| H13 | C06 | C07 | H15 | 179.9° | 180.0° |
| H14 | C07 | C08 | H16 | 177.5° | 180.0° |
| H14 | C07 | C08 | H17 | 57.9° | 60.0° |
| H15 | C07 | C08 | H16 | 62.8° | 60.0° |
| H15 | C07 | C08 | H17 | 177.5° | 180.0° |
| H16 | C08 | N09 | H18 | 91.4° | 120.1° |
| H17 | C08 | N09 | H18 | 148.9° | 120.0° |
