GDW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.52Å | 1.52Å | |
| C10 | C09 | sing | 1.51Å | 1.47Å | |
| C13 | O14 | doub | 1.21Å | 1.20Å | |
| C13 | C15 | sing | 1.47Å | 1.44Å | |
| C09 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.34Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.46Å | 1.40Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.43Å | |
| N08 | C25 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C04 | N03 | sing | 1.47Å | 1.52Å | |
| C06 | N03 | sing | 1.47Å | 1.53Å | |
| C25 | C24 | sing | 1.47Å | 1.44Å | |
| N03 | C02 | sing | 1.47Å | 1.53Å | |
| O18 | C17 | doub | 1.21Å | 1.21Å | |
| C17 | C19 | sing | 1.47Å | 1.50Å | |
| C24 | C19 | doub | 1.42Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 111.5° | 110.7° |
| C11 | C12 | C13 | 113.0° | 108.3° |
| C12 | C11 | H112 | 109.0° | 109.2° |
| C12 | C11 | H111 | 109.0° | 109.2° |
| C11 | C12 | H122 | 108.6° | 109.7° |
| C11 | C12 | H121 | 108.6° | 109.7° |
| C11 | C10 | C09 | 113.4° | 109.3° |
| C11 | C10 | H101 | 108.5° | 109.5° |
| C11 | C10 | H102 | 108.5° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.2° |
| C10 | C11 | H111 | 108.9° | 109.2° |
| C12 | C13 | O14 | 118.2° | 122.5° |
| C12 | C13 | C15 | 118.6° | 115.0° |
| C13 | C12 | H122 | 108.6° | 109.7° |
| C13 | C12 | H121 | 108.6° | 109.7° |
| C10 | C09 | C15 | 123.5° | 122.6° |
| C10 | C09 | N08 | 126.9° | 129.0° |
| C09 | C10 | H101 | 108.5° | 109.5° |
| C09 | C10 | H102 | 108.5° | 109.5° |
| O14 | C13 | C15 | 123.2° | 122.5° |
| C13 | C15 | C09 | 120.0° | 122.1° |
| C13 | C15 | C16 | 133.2° | 131.1° |
| C15 | C09 | N08 | 109.6° | 108.4° |
| C09 | C15 | C16 | 106.8° | 106.8° |
| C09 | N08 | C07 | 127.5° | 124.5° |
| C09 | N08 | C25 | 108.2° | 111.1° |
| C05 | C04 | N03 | 114.0° | 109.5° |
| C05 | C04 | H041 | 108.3° | 109.5° |
| C05 | C04 | H042 | 108.4° | 109.4° |
| C04 | C05 | H051 | 109.5° | 109.4° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H052 | 109.5° | 109.5° |
| C15 | C16 | C25 | 106.9° | 105.7° |
| C15 | C16 | C17 | 146.4° | 145.9° |
| C07 | N08 | C25 | 124.2° | 124.4° |
| N08 | C07 | C06 | 114.2° | 109.5° |
| N08 | C07 | H071 | 108.3° | 109.5° |
| N08 | C07 | H072 | 108.3° | 109.5° |
| N08 | C25 | C16 | 108.5° | 108.1° |
| N08 | C25 | C24 | 139.6° | 143.3° |
| C25 | C16 | C17 | 106.7° | 108.5° |
| C16 | C25 | C24 | 111.9° | 108.6° |
| C16 | C17 | O18 | 129.8° | 126.6° |
| C16 | C17 | C19 | 106.5° | 106.9° |
| C07 | C06 | N03 | 113.4° | 109.4° |
| C07 | C06 | H061 | 108.5° | 109.5° |
| C07 | C06 | H062 | 108.5° | 109.5° |
| C06 | C07 | H071 | 108.3° | 109.5° |
| C06 | C07 | H072 | 108.3° | 109.4° |
| C04 | N03 | C06 | 111.2° | 111.0° |
| C04 | N03 | C02 | 107.3° | 111.0° |
| N03 | C04 | H041 | 108.3° | 109.5° |
| N03 | C04 | H042 | 108.3° | 109.5° |
| C06 | N03 | C02 | 112.6° | 111.0° |
| N03 | C06 | H061 | 108.5° | 109.5° |
| N03 | C06 | H062 | 108.5° | 109.5° |
| C25 | C24 | C19 | 106.9° | 108.7° |
| C25 | C24 | C23 | 134.0° | 130.3° |
| N03 | C02 | C01 | 114.8° | 109.5° |
| N03 | C02 | H022 | 108.1° | 109.5° |
| N03 | C02 | H021 | 108.1° | 109.4° |
| O18 | C17 | C19 | 123.7° | 126.5° |
| C17 | C19 | C24 | 108.0° | 107.3° |
| C17 | C19 | C20 | 130.8° | 131.3° |
| C19 | C24 | C23 | 119.0° | 120.9° |
| C24 | C19 | C20 | 121.2° | 121.4° |
| C24 | C23 | C22 | 119.3° | 117.0° |
| C24 | C23 | H231 | 120.4° | 121.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.1° | 109.5° |
| C01 | C02 | H021 | 108.1° | 109.5° |
| C19 | C20 | C21 | 120.0° | 116.8° |
| C19 | C20 | H201 | 120.0° | 121.6° |
| C23 | C22 | C21 | 120.9° | 122.0° |
| C23 | C22 | H221 | 119.6° | 119.0° |
| C22 | C23 | H231 | 120.3° | 121.6° |
| C20 | C21 | C22 | 119.5° | 121.9° |
| C21 | C20 | H201 | 120.0° | 121.6° |
| C20 | C21 | H211 | 120.3° | 119.1° |
| C22 | C21 | H211 | 120.2° | 119.1° |
| C21 | C22 | H221 | 119.6° | 119.0° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H022 | C02 | H021 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.2° |
| H122 | C12 | H121 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H112 | 120.3° | 120.3° |
| C12 | C11 | C10 | H111 | 120.3° | 120.3° |
| C11 | C12 | C13 | H122 | 120.5° | 119.7° |
| C11 | C12 | C13 | H121 | 120.5° | 119.7° |
| C12 | C11 | C10 | C09 | 46.0° | 52.8° |
| C11 | C12 | C13 | O14 | 150.6° | 137.5° |
| C11 | C12 | C13 | C15 | 30.1° | 42.5° |
| C12 | C11 | C10 | H101 | 166.6° | 67.2° |
| C12 | C11 | C10 | H102 | 74.6° | 172.7° |
| C12 | C11 | H112 | H111 | 119.1° | 119.4° |
| C11 | C12 | H122 | H121 | 118.4° | 120.6° |
| C10 | C11 | C12 | C13 | 49.9° | 64.8° |
| C11 | C10 | C09 | H101 | 120.6° | 119.9° |
| C11 | C10 | C09 | H102 | 120.6° | 120.0° |
| C11 | C10 | C09 | C15 | 22.1° | 20.5° |
| C11 | C10 | C09 | N08 | 159.5° | 159.1° |
| C11 | C10 | H101 | H102 | 118.2° | 120.1° |
| C10 | C11 | H112 | H111 | 119.0° | 119.4° |
| C10 | C11 | C12 | H122 | 70.6° | 55.0° |
| C10 | C11 | C12 | H121 | 170.4° | 175.5° |
| C12 | C13 | O14 | C15 | 179.3° | 180.0° |
| C12 | C13 | C15 | C09 | 4.9° | 11.3° |
| C12 | C13 | C15 | C16 | 175.0° | 168.7° |
| C13 | C12 | C11 | H112 | 70.4° | 174.9° |
| C13 | C12 | C11 | H111 | 170.2° | 55.6° |
| C13 | C12 | H122 | H121 | 118.4° | 120.5° |
| C10 | C09 | C15 | C13 | 0.9° | 0.3° |
| C10 | C09 | C15 | N08 | 178.6° | 179.7° |
| C10 | C09 | C15 | C16 | 179.0° | 179.7° |
| C10 | C09 | N08 | C07 | 1.2° | 0.2° |
| C10 | C09 | N08 | C25 | 179.3° | 179.8° |
| C09 | C10 | H101 | H102 | 118.2° | 120.1° |
| C09 | C10 | C11 | H112 | 74.3° | 173.0° |
| C09 | C10 | C11 | H111 | 166.3° | 67.6° |
| O14 | C13 | C15 | C09 | 175.8° | 168.7° |
| O14 | C13 | C15 | C16 | 4.3° | 11.3° |
| O14 | C13 | C12 | H122 | 88.9° | 102.8° |
| O14 | C13 | C12 | H121 | 30.1° | 17.8° |
| C13 | C15 | C09 | C16 | 179.9° | 180.0° |
| C13 | C15 | C09 | N08 | 179.6° | 180.0° |
| C13 | C15 | C16 | C25 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 0.7° | 0.1° |
| C15 | C13 | C12 | H122 | 90.5° | 77.2° |
| C15 | C13 | C12 | H121 | 150.6° | 162.2° |
| C15 | C09 | N08 | C07 | 179.8° | 179.9° |
| C15 | C09 | N08 | C25 | 0.7° | 0.1° |
| C09 | C15 | C16 | C25 | 0.1° | 0.1° |
| C09 | C15 | C16 | C17 | 179.4° | 179.9° |
| C15 | C09 | C10 | H101 | 142.7° | 99.4° |
| C15 | C09 | C10 | H102 | 98.5° | 140.5° |
| N08 | C09 | C15 | C16 | 0.4° | 0.0° |
| C09 | N08 | C07 | C25 | 179.4° | 180.0° |
| C09 | N08 | C25 | C16 | 0.8° | 0.1° |
| C09 | N08 | C07 | C06 | 105.7° | 90.0° |
| C09 | N08 | C25 | C24 | 178.5° | 179.8° |
| C09 | N08 | C07 | H071 | 15.0° | 30.0° |
| C09 | N08 | C07 | H072 | 133.6° | 150.0° |
| N08 | C09 | C10 | H101 | 38.9° | 80.9° |
| N08 | C09 | C10 | H102 | 79.9° | 39.2° |
| C05 | C04 | N03 | H041 | 120.7° | 120.0° |
| C05 | C04 | N03 | H042 | 120.7° | 120.0° |
| C05 | C04 | N03 | C06 | 62.3° | 76.1° |
| C05 | C04 | N03 | C02 | 174.2° | 160.0° |
| C05 | C04 | H041 | H042 | 117.9° | 120.0° |
| C04 | C05 | H051 | H053 | 120.0° | 119.9° |
| C04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C15 | C16 | C25 | N08 | 0.5° | 0.1° |
| C15 | C16 | C25 | C17 | 179.6° | 180.0° |
| C15 | C16 | C25 | C24 | 178.9° | 179.9° |
| C15 | C16 | C17 | O18 | 0.2° | 0.2° |
| C15 | C16 | C17 | C19 | 178.7° | 179.8° |
| C07 | N08 | C25 | C16 | 179.7° | 179.9° |
| N08 | C07 | C06 | H071 | 120.7° | 120.0° |
| N08 | C07 | C06 | H072 | 120.7° | 120.0° |
| N08 | C07 | C06 | N03 | 178.9° | 174.5° |
| C07 | N08 | C25 | C24 | 1.1° | 0.2° |
| N08 | C07 | C06 | H061 | 60.5° | 65.5° |
| N08 | C07 | C06 | H062 | 58.3° | 54.5° |
| N08 | C07 | H071 | H072 | 117.9° | 120.0° |
| N08 | C25 | C16 | C24 | 179.5° | 180.0° |
| N08 | C25 | C16 | C17 | 179.9° | 179.9° |
| C25 | N08 | C07 | C06 | 73.8° | 90.0° |
| N08 | C25 | C24 | C19 | 179.7° | 180.0° |
| N08 | C25 | C24 | C23 | 0.8° | 0.1° |
| C25 | N08 | C07 | H071 | 165.6° | 150.0° |
| C25 | N08 | C07 | H072 | 46.9° | 30.0° |
| C25 | C16 | C17 | O18 | 179.1° | 179.8° |
| C25 | C16 | C17 | C19 | 0.6° | 0.2° |
| C16 | C25 | C24 | C19 | 0.5° | 0.0° |
| C16 | C25 | C24 | C23 | 180.0° | 179.9° |
| C17 | C16 | C25 | C24 | 0.7° | 0.1° |
| C16 | C17 | O18 | C19 | 178.3° | 180.0° |
| C16 | C17 | C19 | C24 | 0.3° | 0.2° |
| C16 | C17 | C19 | C20 | 179.3° | 179.8° |
| C07 | C06 | N03 | C04 | 140.1° | 163.8° |
| C07 | C06 | N03 | H061 | 120.6° | 120.0° |
| C07 | C06 | N03 | H062 | 120.6° | 120.0° |
| C07 | C06 | N03 | C02 | 99.4° | 72.3° |
| C07 | C06 | H061 | H062 | 118.2° | 120.0° |
| C06 | C07 | H071 | H072 | 117.9° | 120.0° |
| C04 | N03 | C06 | C02 | 120.4° | 123.9° |
| C04 | N03 | C02 | C01 | 171.2° | 66.1° |
| C04 | N03 | C02 | H022 | 68.0° | 53.9° |
| C04 | N03 | C02 | H021 | 50.4° | 173.9° |
| N03 | C04 | H041 | H042 | 117.9° | 120.0° |
| N03 | C04 | C05 | H051 | 180.0° | 178.4° |
| N03 | C04 | C05 | H053 | 60.0° | 58.4° |
| N03 | C04 | C05 | H052 | 60.0° | 61.6° |
| C04 | N03 | C06 | H061 | 99.3° | 76.2° |
| C04 | N03 | C06 | H062 | 19.6° | 43.8° |
| C06 | N03 | C02 | C01 | 66.1° | 170.0° |
| C06 | N03 | C02 | H022 | 54.7° | 70.0° |
| C06 | N03 | C02 | H021 | 173.1° | 50.0° |
| C06 | N03 | C04 | H041 | 58.4° | 43.9° |
| C06 | N03 | C04 | H042 | 177.0° | 164.0° |
| N03 | C06 | H061 | H062 | 118.2° | 120.0° |
| N03 | C06 | C07 | H071 | 58.2° | 65.5° |
| N03 | C06 | C07 | H072 | 60.4° | 54.5° |
| C25 | C24 | C19 | C17 | 0.1° | 0.1° |
| C25 | C24 | C19 | C23 | 179.6° | 179.9° |
| C25 | C24 | C19 | C20 | 179.7° | 179.9° |
| C25 | C24 | C23 | C22 | 179.4° | 179.9° |
| C25 | C24 | C23 | H231 | 0.5° | 0.1° |
| N03 | C02 | C01 | H022 | 120.8° | 120.0° |
| N03 | C02 | C01 | H021 | 120.8° | 120.0° |
| N03 | C02 | C01 | H012 | 180.0° | 180.0° |
| N03 | C02 | C01 | H011 | 60.0° | 60.0° |
| N03 | C02 | C01 | H013 | 60.0° | 60.0° |
| N03 | C02 | H022 | H021 | 117.6° | 119.9° |
| C02 | N03 | C04 | H041 | 65.2° | 80.0° |
| C02 | N03 | C04 | H042 | 53.5° | 40.0° |
| C02 | N03 | C06 | H061 | 21.2° | 47.7° |
| C02 | N03 | C06 | H062 | 140.0° | 167.8° |
| O18 | C17 | C19 | C24 | 178.9° | 179.8° |
| O18 | C17 | C19 | C20 | 0.7° | 0.2° |
| C17 | C19 | C24 | C20 | 179.7° | 180.0° |
| C17 | C19 | C24 | C23 | 179.7° | 180.0° |
| C17 | C19 | C20 | C21 | 179.5° | 179.9° |
| C17 | C19 | C20 | H201 | 0.4° | 0.0° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C24 | C19 | C20 | C21 | 0.9° | 0.0° |
| C24 | C19 | C20 | H201 | 179.1° | 180.0° |
| C19 | C24 | C23 | H231 | 180.0° | 180.0° |
| C23 | C24 | C19 | C20 | 0.7° | 0.0° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.5° | 0.0° |
| C24 | C23 | C22 | H221 | 179.5° | 180.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 117.6° | 120.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H211 | 179.6° | 179.9° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | H221 | 179.7° | 180.0° |
| C22 | C21 | C20 | H201 | 179.6° | 180.0° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H022 | 59.2° | 60.0° |
| H012 | C01 | C02 | H021 | 59.2° | 60.0° |
| H011 | C01 | C02 | H022 | 179.2° | 60.0° |
| H011 | C01 | C02 | H021 | 60.8° | NaN° |
| H013 | C01 | C02 | H022 | 60.8° | 180.0° |
| H013 | C01 | C02 | H021 | 179.2° | 60.0° |
| H041 | C04 | C05 | H051 | 59.3° | 58.4° |
| H041 | C04 | C05 | H053 | 60.7° | 61.6° |
| H041 | C04 | C05 | H052 | 179.3° | 178.4° |
| H042 | C04 | C05 | H051 | 59.3° | 61.7° |
| H042 | C04 | C05 | H053 | 179.3° | 178.4° |
| H042 | C04 | C05 | H052 | 60.7° | 58.4° |
| H051 | C05 | H053 | H052 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 178.8° | 54.5° |
| H061 | C06 | C07 | H072 | 60.2° | 174.5° |
| H062 | C06 | C07 | H071 | 62.3° | 174.5° |
| H062 | C06 | C07 | H072 | 179.0° | 65.5° |
| H101 | C10 | C11 | H112 | 46.2° | 53.1° |
| H101 | C10 | C11 | H111 | 73.1° | 172.5° |
| H102 | C10 | C11 | H112 | 165.1° | 67.0° |
| H102 | C10 | C11 | H111 | 45.7° | 52.4° |
| H112 | C11 | C12 | H122 | 169.1° | 65.3° |
| H112 | C11 | C12 | H121 | 50.1° | 55.2° |
| H111 | C11 | C12 | H122 | 49.7° | 175.3° |
| H111 | C11 | C12 | H121 | 69.3° | 64.1° |
| H201 | C20 | C21 | H211 | 0.4° | 0.1° |
| H211 | C21 | C22 | H221 | 0.3° | 0.1° |
| H221 | C22 | C23 | H231 | 0.5° | 0.0° |
