96H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| O13 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C02 | O01 | sing | 1.43Å | 1.44Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C10 | N05 | sing | 1.47Å | 1.50Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| N05 | C06 | sing | 1.47Å | 1.49Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C07 | O08 | sing | 1.43Å | 1.43Å | |
| C07 | C09 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C03 | 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 | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| O08 | H14 | sing | 0.97Å | 0.95Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| O13 | H19 | sing | 0.97Å | 0.95Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | O13 | 104.8° | 109.5° |
| C12 | C11 | C10 | 108.9° | 109.5° |
| C12 | C11 | H18 | 108.7° | 109.5° |
| C11 | C12 | H20 | 109.5° | 109.5° |
| C11 | C12 | H21 | 109.4° | 109.5° |
| C11 | C12 | H22 | 109.5° | 109.5° |
| C03 | C02 | O01 | 110.1° | 109.4° |
| C03 | C02 | C04 | 111.1° | 109.5° |
| C03 | C02 | H4 | 107.2° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| O13 | C11 | C10 | 115.7° | 109.5° |
| O13 | C11 | H18 | 110.0° | 109.4° |
| C11 | O13 | H19 | 109.5° | 114.0° |
| C11 | C10 | N05 | 120.8° | 109.5° |
| C11 | C10 | H1 | 106.6° | 109.4° |
| C11 | C10 | H2 | 106.5° | 109.5° |
| C10 | C11 | H18 | 108.5° | 109.5° |
| O01 | C02 | C04 | 112.9° | 109.5° |
| C02 | O01 | H3 | 109.5° | 114.0° |
| O01 | C02 | H4 | 108.2° | 109.4° |
| C02 | C04 | N05 | 116.6° | 109.5° |
| C04 | C02 | H4 | 107.1° | 109.5° |
| C02 | C04 | H8 | 107.6° | 109.4° |
| C02 | C04 | H9 | 107.6° | 109.5° |
| C10 | N05 | C04 | 117.0° | 111.0° |
| C10 | N05 | C06 | 109.1° | 111.0° |
| N05 | C10 | H1 | 106.6° | 109.5° |
| N05 | C10 | H2 | 106.6° | 109.4° |
| C04 | N05 | C06 | 112.0° | 111.0° |
| N05 | C04 | H8 | 107.7° | 109.5° |
| N05 | C04 | H9 | 107.7° | 109.5° |
| N05 | C06 | C07 | 114.0° | 109.4° |
| N05 | C06 | H11 | 108.3° | 109.5° |
| N05 | C06 | H12 | 108.3° | 109.5° |
| C06 | C07 | O08 | 108.2° | 109.5° |
| C06 | C07 | C09 | 113.2° | 109.5° |
| C07 | C06 | H11 | 108.3° | 109.5° |
| C07 | C06 | H12 | 108.3° | 109.4° |
| C06 | C07 | H13 | 108.5° | 109.5° |
| O08 | C07 | C09 | 108.5° | 109.4° |
| O08 | C07 | H13 | 109.9° | 109.5° |
| C07 | O08 | H14 | 109.5° | 114.0° |
| C09 | C07 | H13 | 108.6° | 109.5° |
| C07 | C09 | H15 | 109.5° | 109.5° |
| C07 | C09 | H16 | 109.5° | 109.5° |
| C07 | C09 | H17 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.4° | 109.4° |
| H8 | C04 | H9 | 109.5° | 109.4° |
| H11 | C06 | H12 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.5° |
| H15 | C09 | H17 | 109.5° | 109.4° |
| H16 | C09 | H17 | 109.4° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.4° |
| H20 | C12 | H22 | 109.4° | 109.4° |
| H21 | C12 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | O13 | C10 | 119.9° | 120.1° |
| C12 | C11 | O13 | H18 | 116.7° | 120.0° |
| C12 | C11 | C10 | H18 | 118.2° | 120.0° |
| C12 | C11 | C10 | N05 | 151.2° | 172.6° |
| C12 | C11 | C10 | H1 | 87.2° | 67.4° |
| C12 | C11 | C10 | H2 | 29.6° | 52.6° |
| C12 | C11 | O13 | H19 | 180.0° | 54.0° |
| C11 | C12 | H20 | H21 | 120.0° | 120.1° |
| C11 | C12 | H20 | H22 | 120.0° | 120.0° |
| C11 | C12 | H21 | H22 | 120.0° | 120.0° |
| C03 | C02 | O01 | C04 | 124.9° | 120.0° |
| C03 | C02 | O01 | H4 | 116.8° | 120.0° |
| C03 | C02 | C04 | H4 | 116.7° | 120.1° |
| C03 | C02 | C04 | N05 | 77.8° | 176.7° |
| C03 | C02 | O01 | H3 | 180.0° | 60.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 119.9° |
| C03 | C02 | C04 | H8 | 161.1° | 56.7° |
| C03 | C02 | C04 | H9 | 43.2° | 63.2° |
| O13 | C11 | C10 | H18 | 124.2° | 119.9° |
| O13 | C11 | C10 | N05 | 33.5° | 67.4° |
| O13 | C11 | C10 | H1 | 155.1° | 52.6° |
| O13 | C11 | C10 | H2 | 88.0° | 172.6° |
| O13 | C11 | C12 | H20 | 180.0° | 180.0° |
| O13 | C11 | C12 | H21 | 60.0° | 60.0° |
| O13 | C11 | C12 | H22 | 60.0° | 60.0° |
| C11 | C10 | N05 | H1 | 121.6° | 120.0° |
| C11 | C10 | N05 | H2 | 121.6° | 120.0° |
| C11 | C10 | N05 | C04 | 48.4° | 164.4° |
| C11 | C10 | N05 | C06 | 80.0° | 71.5° |
| C11 | C10 | H1 | H2 | 114.9° | 120.0° |
| C10 | C11 | O13 | H19 | 60.1° | 66.0° |
| C10 | C11 | C12 | H20 | 55.6° | 60.0° |
| C10 | C11 | C12 | H21 | 175.6° | 180.0° |
| C10 | C11 | C12 | H22 | 64.3° | 60.0° |
| O01 | C02 | C04 | H4 | 118.9° | 119.9° |
| O01 | C02 | C04 | N05 | 46.5° | 63.3° |
| O01 | C02 | C03 | H5 | 180.0° | 60.1° |
| O01 | C02 | C03 | H6 | 60.0° | 179.9° |
| O01 | C02 | C03 | H7 | 60.0° | 60.0° |
| O01 | C02 | C04 | H8 | 74.6° | 176.7° |
| O01 | C02 | C04 | H9 | 167.5° | 56.8° |
| C02 | C04 | N05 | C10 | 74.3° | 173.4° |
| C02 | C04 | N05 | H8 | 121.0° | 120.0° |
| C02 | C04 | N05 | H9 | 121.0° | 120.1° |
| C02 | C04 | N05 | C06 | 158.6° | 62.6° |
| C04 | C02 | O01 | H3 | 55.1° | 60.0° |
| C04 | C02 | C03 | H5 | 54.1° | 59.9° |
| C04 | C02 | C03 | H6 | 174.1° | 60.1° |
| C04 | C02 | C03 | H7 | 65.9° | 180.0° |
| C02 | C04 | H8 | H9 | 116.7° | 119.9° |
| C10 | N05 | C04 | C06 | 127.1° | 124.0° |
| C10 | N05 | C06 | C07 | 108.7° | 67.1° |
| N05 | C10 | H1 | H2 | 114.9° | 120.0° |
| C10 | N05 | C04 | H8 | 164.6° | 66.6° |
| C10 | N05 | C04 | H9 | 46.7° | 53.4° |
| C10 | N05 | C06 | H11 | 12.0° | 53.0° |
| C10 | N05 | C06 | H12 | 130.6° | 173.0° |
| N05 | C10 | C11 | H18 | 90.6° | 52.6° |
| C04 | N05 | C06 | C07 | 22.6° | 57.0° |
| C04 | N05 | C10 | H1 | 170.0° | 75.6° |
| C04 | N05 | C10 | H2 | 73.1° | 44.4° |
| N05 | C04 | C02 | H4 | 165.4° | 56.7° |
| N05 | C04 | H8 | H9 | 116.8° | 120.0° |
| C04 | N05 | C06 | H11 | 143.2° | 177.0° |
| C04 | N05 | C06 | H12 | 98.1° | 63.0° |
| N05 | C06 | C07 | H11 | 120.7° | 120.0° |
| N05 | C06 | C07 | H12 | 120.7° | 119.9° |
| N05 | C06 | C07 | O08 | 135.2° | 68.3° |
| N05 | C06 | C07 | C09 | 104.5° | 171.7° |
| C06 | N05 | C10 | H1 | 41.5° | 48.4° |
| C06 | N05 | C10 | H2 | 158.4° | 168.4° |
| C06 | N05 | C04 | H8 | 37.6° | 57.4° |
| C06 | N05 | C04 | H9 | 80.4° | 177.4° |
| N05 | C06 | H11 | H12 | 117.9° | 120.0° |
| N05 | C06 | C07 | H13 | 16.1° | 51.7° |
| C06 | C07 | O08 | C09 | 123.2° | 120.0° |
| C06 | C07 | O08 | H13 | 118.2° | 120.1° |
| C06 | C07 | C09 | H13 | 120.5° | 120.1° |
| C07 | C06 | H11 | H12 | 117.9° | 120.0° |
| C06 | C07 | O08 | H14 | 180.0° | 65.9° |
| C06 | C07 | C09 | H15 | 180.0° | 60.0° |
| C06 | C07 | C09 | H16 | 60.0° | 180.0° |
| C06 | C07 | C09 | H17 | 60.0° | 60.0° |
| O08 | C07 | C09 | H13 | 119.4° | 120.0° |
| O08 | C07 | C06 | H11 | 14.5° | 51.7° |
| O08 | C07 | C06 | H12 | 104.2° | 171.8° |
| O08 | C07 | C09 | H15 | 59.9° | 180.0° |
| O08 | C07 | C09 | H16 | 60.1° | 60.0° |
| O08 | C07 | C09 | H17 | 179.9° | 60.0° |
| C09 | C07 | C06 | H11 | 134.8° | 68.3° |
| C09 | C07 | C06 | H12 | 16.2° | 51.8° |
| C09 | C07 | O08 | H14 | 56.8° | 54.0° |
| C07 | C09 | H15 | H16 | 120.0° | 120.0° |
| C07 | C09 | H15 | H17 | 120.0° | 120.0° |
| C07 | C09 | H16 | H17 | 120.0° | 120.0° |
| H1 | C10 | C11 | H18 | 31.0° | 172.6° |
| H2 | C10 | C11 | H18 | 147.8° | 67.4° |
| H3 | O01 | C02 | H4 | 63.2° | 179.9° |
| H4 | C02 | C03 | H5 | 62.6° | 180.0° |
| H4 | C02 | C03 | H6 | 57.4° | 60.0° |
| H4 | C02 | C03 | H7 | 177.4° | 59.9° |
| H4 | C02 | C04 | H8 | 44.4° | 63.4° |
| H4 | C02 | C04 | H9 | 73.5° | 176.8° |
| H5 | C03 | H6 | H7 | 120.0° | 120.1° |
| H11 | C06 | C07 | H13 | 104.6° | 171.7° |
| H12 | C06 | C07 | H13 | 136.7° | 68.2° |
| H13 | C07 | O08 | H14 | 61.8° | 174.0° |
| H13 | C07 | C09 | H15 | 59.5° | 60.0° |
| H13 | C07 | C09 | H16 | 179.5° | 60.0° |
| H13 | C07 | C09 | H17 | 60.5° | 180.0° |
| H15 | C09 | H16 | H17 | 120.0° | 119.9° |
| H18 | C11 | O13 | H19 | 63.3° | 174.0° |
| H18 | C11 | C12 | H20 | 62.5° | 60.0° |
| H18 | C11 | C12 | H21 | 57.6° | 60.0° |
| H18 | C11 | C12 | H22 | 177.6° | 180.0° |
| H20 | C12 | H21 | H22 | 120.0° | 119.9° |
