96E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | C05 | sing | 1.47Å | 1.47Å | |
| N04 | C08 | sing | 1.47Å | 1.50Å | |
| N04 | C03 | sing | 1.47Å | 1.41Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | sing | 1.53Å | 1.49Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| O13 | C12 | sing | 1.43Å | 1.39Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| O01 | H3 | sing | 0.97Å | 0.95Å | |
| 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 | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | 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 | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| O13 | H22 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N04 | C08 | 109.3° | 111.0° |
| C05 | N04 | C03 | 106.4° | 111.0° |
| N04 | C05 | C06 | 117.1° | 109.5° |
| N04 | C05 | H9 | 107.5° | 109.5° |
| N04 | C05 | H10 | 107.5° | 109.4° |
| C08 | N04 | C03 | 110.4° | 111.0° |
| N04 | C08 | C09 | 119.5° | 109.5° |
| N04 | C08 | H16 | 106.9° | 109.4° |
| N04 | C08 | H17 | 106.9° | 109.5° |
| N04 | C03 | C02 | 116.6° | 109.5° |
| N04 | C03 | H6 | 107.7° | 109.5° |
| N04 | C03 | H7 | 107.7° | 109.5° |
| C05 | C06 | C07 | 116.1° | 109.5° |
| C06 | C05 | H9 | 107.5° | 109.5° |
| C06 | C05 | H10 | 107.5° | 109.5° |
| C05 | C06 | H11 | 107.8° | 109.5° |
| C05 | C06 | H12 | 107.8° | 109.5° |
| C07 | C06 | H11 | 107.8° | 109.4° |
| C07 | C06 | H12 | 107.8° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.4° |
| C06 | C07 | H14 | 109.5° | 109.5° |
| C06 | C07 | H15 | 109.5° | 109.5° |
| C08 | C09 | C10 | 116.6° | 109.5° |
| C09 | C08 | H16 | 106.9° | 109.5° |
| C09 | C08 | H17 | 106.9° | 109.5° |
| C08 | C09 | H18 | 107.7° | 109.5° |
| C08 | C09 | H19 | 107.7° | 109.5° |
| C09 | C10 | C11 | 118.0° | 109.5° |
| C09 | C10 | H1 | 107.3° | 109.5° |
| C09 | C10 | H2 | 107.3° | 109.4° |
| C10 | C09 | H18 | 107.7° | 109.5° |
| C10 | C09 | H19 | 107.7° | 109.5° |
| C03 | C02 | O01 | 118.5° | 109.4° |
| C03 | C02 | H4 | 107.2° | 109.5° |
| C03 | C02 | H5 | 107.1° | 109.5° |
| C02 | C03 | H6 | 107.7° | 109.4° |
| C02 | C03 | H7 | 107.7° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| O01 | C02 | H4 | 107.1° | 109.5° |
| O01 | C02 | H5 | 107.2° | 109.5° |
| C10 | C11 | C12 | 118.8° | 109.5° |
| C11 | C10 | H1 | 107.3° | 109.5° |
| C11 | C10 | H2 | 107.3° | 109.5° |
| C10 | C11 | H20 | 107.1° | 109.5° |
| C10 | C11 | H8 | 107.1° | 109.5° |
| C11 | C12 | O13 | 116.7° | 109.5° |
| C12 | C11 | H20 | 107.1° | 109.4° |
| C11 | C12 | H21 | 107.6° | 109.4° |
| C12 | C11 | H8 | 107.1° | 109.5° |
| C11 | C12 | H23 | 107.6° | 109.5° |
| O13 | C12 | H21 | 107.6° | 109.5° |
| C12 | O13 | H22 | 109.5° | 114.0° |
| O13 | C12 | H23 | 107.6° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H11 | C06 | H12 | 109.4° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H13 | C07 | H15 | 109.5° | 109.4° |
| H14 | C07 | H15 | 109.5° | 109.5° |
| H16 | C08 | H17 | 109.4° | 109.5° |
| H18 | C09 | H19 | 109.4° | 109.4° |
| H20 | C11 | H8 | 109.5° | 109.5° |
| H21 | C12 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N04 | C08 | C03 | 116.6° | 123.9° |
| N04 | C05 | C06 | H9 | 121.1° | 120.1° |
| N04 | C05 | C06 | H10 | 121.1° | 120.0° |
| N04 | C05 | C06 | C07 | 147.5° | 180.0° |
| C05 | N04 | C08 | C09 | 168.9° | 163.6° |
| C05 | N04 | C03 | C02 | 56.3° | 58.9° |
| C05 | N04 | C03 | H6 | 177.4° | 178.8° |
| C05 | N04 | C03 | H7 | 64.7° | 61.2° |
| N04 | C05 | H9 | H10 | 116.5° | 120.0° |
| N04 | C05 | C06 | H11 | 26.5° | 60.0° |
| N04 | C05 | C06 | H12 | 91.6° | 60.0° |
| C05 | N04 | C08 | H16 | 47.5° | 43.6° |
| C05 | N04 | C08 | H17 | 69.6° | 76.4° |
| C08 | N04 | C05 | C06 | 23.8° | 177.2° |
| N04 | C08 | C09 | H16 | 121.4° | 120.0° |
| N04 | C08 | C09 | H17 | 121.4° | 120.1° |
| N04 | C08 | C09 | C10 | 140.5° | 176.1° |
| C08 | N04 | C03 | C02 | 174.8° | 65.1° |
| C08 | N04 | C03 | H6 | 64.2° | 54.9° |
| C08 | N04 | C03 | H7 | 53.8° | 174.9° |
| C08 | N04 | C05 | H9 | 144.9° | 62.8° |
| C08 | N04 | C05 | H10 | 97.3° | 57.2° |
| N04 | C08 | H16 | H17 | 115.5° | 120.0° |
| N04 | C08 | C09 | H18 | 19.5° | 63.9° |
| N04 | C08 | C09 | H19 | 98.4° | 56.1° |
| C03 | N04 | C05 | C06 | 142.9° | 58.9° |
| C03 | N04 | C08 | C09 | 74.4° | 72.5° |
| N04 | C03 | C02 | H6 | 121.0° | 120.0° |
| N04 | C03 | C02 | H7 | 121.0° | 120.0° |
| N04 | C03 | C02 | O01 | 130.8° | 69.9° |
| N04 | C03 | C02 | H4 | 9.5° | 50.1° |
| N04 | C03 | C02 | H5 | 107.9° | 170.1° |
| N04 | C03 | H6 | H7 | 116.8° | 120.0° |
| C03 | N04 | C05 | H9 | 96.0° | 61.1° |
| C03 | N04 | C05 | H10 | 21.8° | 178.9° |
| C03 | N04 | C08 | H16 | 164.1° | 167.5° |
| C03 | N04 | C08 | H17 | 47.0° | 47.5° |
| C05 | C06 | C07 | H11 | 121.0° | 120.0° |
| C05 | C06 | C07 | H12 | 121.0° | 120.0° |
| C06 | C05 | H9 | H10 | 116.5° | 120.0° |
| C05 | C06 | H11 | H12 | 117.0° | 120.0° |
| C05 | C06 | C07 | H13 | 180.0° | 60.0° |
| C05 | C06 | C07 | H14 | 60.0° | 180.0° |
| C05 | C06 | C07 | H15 | 60.0° | 59.9° |
| C07 | C06 | C05 | H9 | 91.4° | 60.0° |
| C07 | C06 | C05 | H10 | 26.4° | 60.0° |
| C07 | C06 | H11 | H12 | 117.0° | 120.0° |
| C06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C06 | C07 | H13 | H15 | 120.0° | 119.9° |
| C06 | C07 | H14 | H15 | 120.0° | 120.1° |
| C08 | C09 | C10 | H18 | 121.0° | 120.0° |
| C08 | C09 | C10 | H19 | 121.0° | 120.0° |
| C08 | C09 | C10 | C11 | 132.9° | 180.0° |
| C08 | C09 | C10 | H1 | 11.6° | 60.0° |
| C08 | C09 | C10 | H2 | 105.9° | 60.0° |
| C09 | C08 | H16 | H17 | 115.5° | 120.0° |
| C08 | C09 | H18 | H19 | 116.7° | 120.0° |
| C09 | C10 | C11 | H1 | 121.2° | 120.0° |
| C09 | C10 | C11 | H2 | 121.2° | 120.0° |
| C09 | C10 | C11 | C12 | 153.9° | 180.0° |
| C09 | C10 | H1 | H2 | 116.1° | 120.0° |
| C10 | C09 | C08 | H16 | 98.0° | 64.0° |
| C10 | C09 | C08 | H17 | 19.1° | 56.0° |
| C10 | C09 | H18 | H19 | 116.8° | 120.0° |
| C09 | C10 | C11 | H20 | 32.6° | 60.0° |
| C09 | C10 | C11 | H8 | 84.7° | 60.0° |
| C03 | C02 | O01 | H4 | 121.3° | 120.0° |
| C03 | C02 | O01 | H5 | 121.3° | 120.0° |
| C03 | C02 | O01 | H3 | 180.0° | 175.0° |
| C03 | C02 | H4 | H5 | 115.9° | 120.0° |
| C02 | C03 | H6 | H7 | 116.8° | 120.0° |
| O01 | C02 | H4 | H5 | 115.9° | 120.1° |
| O01 | C02 | C03 | H6 | 108.2° | 170.2° |
| O01 | C02 | C03 | H7 | 9.7° | 50.2° |
| C10 | C11 | C12 | H20 | 121.3° | 120.0° |
| C10 | C11 | C12 | H8 | 121.3° | 120.1° |
| C10 | C11 | C12 | O13 | 169.2° | 180.0° |
| C11 | C10 | H1 | H2 | 116.2° | 120.0° |
| C11 | C10 | C09 | H18 | 106.1° | 60.0° |
| C11 | C10 | C09 | H19 | 11.8° | 60.0° |
| C10 | C11 | H20 | H8 | 115.8° | 120.0° |
| C10 | C11 | C12 | H21 | 69.7° | 60.0° |
| C10 | C11 | C12 | H23 | 48.2° | 59.9° |
| C11 | C12 | O13 | H21 | 121.0° | 120.0° |
| C11 | C12 | O13 | H23 | 121.1° | 120.1° |
| C12 | C11 | C10 | H1 | 84.8° | 60.0° |
| C12 | C11 | C10 | H2 | 32.7° | 60.0° |
| C12 | C11 | H20 | H8 | 115.8° | 120.0° |
| C11 | C12 | H21 | H23 | 116.7° | 120.0° |
| C11 | C12 | O13 | H22 | 180.0° | 180.0° |
| O13 | C12 | C11 | H20 | 47.9° | 60.0° |
| O13 | C12 | H21 | H23 | 116.7° | 120.0° |
| O13 | C12 | C11 | H8 | 69.5° | 59.9° |
| H1 | C10 | C09 | H18 | 132.7° | 60.1° |
| H1 | C10 | C09 | H19 | 109.4° | NaN° |
| H1 | C10 | C11 | H20 | 153.8° | 180.0° |
| H1 | C10 | C11 | H8 | 36.5° | 60.1° |
| H2 | C10 | C09 | H18 | 15.1° | 180.0° |
| H2 | C10 | C09 | H19 | 133.0° | 60.0° |
| H2 | C10 | C11 | H20 | 88.6° | 60.0° |
| H2 | C10 | C11 | H8 | 154.0° | 180.0° |
| H3 | O01 | C02 | H4 | 58.7° | 65.0° |
| H3 | O01 | C02 | H5 | 58.7° | 55.0° |
| H4 | C02 | C03 | H6 | 130.5° | 69.9° |
| H4 | C02 | C03 | H7 | 111.6° | 170.1° |
| H5 | C02 | C03 | H6 | 13.1° | 50.1° |
| H5 | C02 | C03 | H7 | 131.0° | 69.8° |
| H9 | C05 | C06 | H11 | 147.6° | 180.0° |
| H9 | C05 | C06 | H12 | 29.6° | 60.0° |
| H10 | C05 | C06 | H11 | 94.6° | 60.0° |
| H10 | C05 | C06 | H12 | 147.3° | 180.0° |
| H11 | C06 | C07 | H13 | 59.0° | 60.0° |
| H11 | C06 | C07 | H14 | 179.0° | 59.9° |
| H11 | C06 | C07 | H15 | 61.0° | 180.0° |
| H12 | C06 | C07 | H13 | 59.0° | 180.0° |
| H12 | C06 | C07 | H14 | 61.0° | 60.0° |
| H12 | C06 | C07 | H15 | 179.0° | 60.1° |
| H13 | C07 | H14 | H15 | 120.0° | 120.0° |
| H16 | C08 | C09 | H18 | 140.9° | 56.1° |
| H16 | C08 | C09 | H19 | 23.0° | 176.0° |
| H17 | C08 | C09 | H18 | 101.9° | 176.0° |
| H17 | C08 | C09 | H19 | 140.2° | 64.0° |
| H20 | C11 | C12 | H21 | 169.0° | 180.0° |
| H20 | C11 | C12 | H23 | 73.1° | 60.0° |
| H21 | C12 | O13 | H22 | 59.0° | 60.0° |
| H21 | C12 | C11 | H8 | 51.6° | 60.1° |
| H22 | O13 | C12 | H23 | 58.9° | 60.0° |
| H8 | C11 | C12 | H23 | 169.5° | 180.0° |
