QAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C14 | N09 | sing | 1.47Å | 1.31Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| N09 | C10 | sing | 1.47Å | 1.33Å | |
| N09 | C08 | sing | 1.47Å | 1.37Å | |
| C03 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.56Å | |
| C07 | C08 | sing | 1.53Å | 1.60Å | |
| C23 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.42Å | |
| O05 | C04 | sing | 1.36Å | 1.42Å | |
| C04 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| O21 | C20 | sing | 1.35Å | 1.35Å | |
| C22 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
| C22 | C16 | doub | 1.42Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.33Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | N17 | sing | 1.34Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.36Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 110.6° | 109.3° |
| C13 | C12 | C11 | 108.8° | 109.2° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C12 | C13 | H131 | 109.2° | 109.4° |
| C13 | C12 | H122 | 109.6° | 109.5° |
| C13 | C12 | H121 | 109.7° | 109.5° |
| C13 | C14 | N09 | 114.5° | 109.6° |
| C14 | C13 | H132 | 109.2° | 109.6° |
| C14 | C13 | H131 | 109.2° | 109.5° |
| C13 | C14 | H142 | 108.2° | 109.4° |
| C13 | C14 | H141 | 108.2° | 109.5° |
| C12 | C11 | C10 | 111.5° | 109.3° |
| C12 | C11 | H111 | 109.0° | 109.5° |
| C12 | C11 | H112 | 109.0° | 109.5° |
| C11 | C12 | H122 | 109.7° | 109.6° |
| C11 | C12 | H121 | 109.6° | 109.5° |
| C11 | C10 | N09 | 114.9° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.5° |
| C11 | C10 | H101 | 108.1° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C01 | O02 | C03 | 117.0° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| C14 | N09 | C10 | 112.1° | 111.3° |
| C14 | N09 | C08 | 109.9° | 111.0° |
| N09 | C14 | H142 | 108.2° | 109.4° |
| N09 | C14 | H141 | 108.2° | 109.5° |
| O02 | C03 | C23 | 122.6° | 119.6° |
| O02 | C03 | C04 | 115.9° | 119.6° |
| C10 | N09 | C08 | 110.3° | 111.0° |
| N09 | C10 | H102 | 108.1° | 109.5° |
| N09 | C10 | H101 | 108.1° | 109.4° |
| N09 | C08 | C07 | 111.5° | 109.5° |
| N09 | C08 | H081 | 109.0° | 109.5° |
| N09 | C08 | H082 | 109.0° | 109.5° |
| C23 | C03 | C04 | 121.5° | 120.7° |
| C03 | C23 | C22 | 119.6° | 119.5° |
| C03 | C23 | H231 | 120.2° | 120.2° |
| C03 | C04 | O05 | 117.9° | 119.6° |
| C03 | C04 | C15 | 119.8° | 120.9° |
| C06 | C07 | C08 | 110.6° | 109.4° |
| C07 | C06 | O05 | 106.8° | 109.5° |
| C07 | C06 | H061 | 110.1° | 109.5° |
| C07 | C06 | H062 | 110.1° | 109.5° |
| C06 | C07 | H071 | 109.2° | 109.5° |
| C06 | C07 | H072 | 109.2° | 109.5° |
| C08 | C07 | H071 | 109.2° | 109.5° |
| C08 | C07 | H072 | 109.2° | 109.5° |
| C07 | C08 | H081 | 109.0° | 109.4° |
| C07 | C08 | H082 | 109.0° | 109.5° |
| C23 | C22 | C20 | 122.4° | 122.0° |
| C23 | C22 | C16 | 118.4° | 119.7° |
| C22 | C23 | H231 | 120.2° | 120.2° |
| C06 | O05 | C04 | 118.5° | 117.0° |
| O05 | C06 | H061 | 110.2° | 109.5° |
| O05 | C06 | H062 | 110.1° | 109.5° |
| O05 | C04 | C15 | 122.3° | 119.6° |
| C04 | C15 | C16 | 118.6° | 119.7° |
| C04 | C15 | H151 | 120.7° | 120.2° |
| O21 | C20 | C22 | 123.7° | 120.9° |
| O21 | C20 | N19 | 116.7° | 120.8° |
| C20 | O21 | H211 | 109.5° | 114.0° |
| C20 | C22 | C16 | 119.2° | 118.3° |
| C22 | C20 | N19 | 119.6° | 118.2° |
| C22 | C16 | C15 | 121.9° | 119.4° |
| C22 | C16 | N17 | 119.4° | 118.6° |
| C20 | N19 | C18 | 120.7° | 121.5° |
| C15 | C16 | N17 | 118.6° | 121.9° |
| C16 | C15 | H151 | 120.7° | 120.2° |
| C16 | N17 | C18 | 120.5° | 120.4° |
| N19 | C18 | N17 | 120.6° | 122.9° |
| N19 | C18 | H181 | 119.7° | 118.6° |
| N17 | C18 | H181 | 119.7° | 118.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.6° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.6° |
| H142 | C14 | H141 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H132 | 120.2° | 120.0° |
| C12 | C13 | C14 | H131 | 120.2° | 119.9° |
| C13 | C12 | C11 | H122 | 119.9° | 119.9° |
| C13 | C12 | C11 | H121 | 119.9° | 119.8° |
| C13 | C12 | C11 | C10 | 44.5° | 57.6° |
| C12 | C13 | C14 | N09 | 54.8° | 59.1° |
| C12 | C13 | H132 | H131 | 119.5° | 120.0° |
| C13 | C12 | C11 | H111 | 75.8° | 177.6° |
| C13 | C12 | C11 | H112 | 164.8° | 62.3° |
| C13 | C12 | H122 | H121 | 120.3° | 120.1° |
| C12 | C13 | C14 | H142 | 66.0° | 60.9° |
| C12 | C13 | C14 | H141 | 175.5° | 179.2° |
| C14 | C13 | C12 | C11 | 45.3° | 57.6° |
| C13 | C14 | N09 | H142 | 120.8° | 119.9° |
| C13 | C14 | N09 | H141 | 120.7° | 120.1° |
| C13 | C14 | N09 | C10 | 60.7° | 61.7° |
| C13 | C14 | N09 | C08 | 176.3° | 174.2° |
| C14 | C13 | H132 | H131 | 119.5° | 120.1° |
| C14 | C13 | C12 | H122 | 165.2° | 177.6° |
| C14 | C13 | C12 | H121 | 74.6° | 62.3° |
| C13 | C14 | H142 | H141 | 117.7° | 119.9° |
| C12 | C11 | C10 | H111 | 120.3° | 120.0° |
| C12 | C11 | C10 | H112 | 120.3° | 120.0° |
| C12 | C11 | C10 | N09 | 52.2° | 59.2° |
| C12 | C11 | C10 | H102 | 173.0° | 179.2° |
| C12 | C11 | C10 | H101 | 68.6° | 60.8° |
| C11 | C12 | C13 | H132 | 165.5° | 177.6° |
| C11 | C12 | C13 | H131 | 74.8° | 62.3° |
| C12 | C11 | H111 | H112 | 119.1° | 120.1° |
| C11 | C12 | H122 | H121 | 120.3° | 120.2° |
| C11 | C10 | N09 | C14 | 59.4° | 61.7° |
| C11 | C10 | N09 | H102 | 120.8° | 120.0° |
| C11 | C10 | N09 | H101 | 120.8° | 120.0° |
| C11 | C10 | N09 | C08 | 177.8° | 174.2° |
| C11 | C10 | H102 | H101 | 117.5° | 120.0° |
| C10 | C11 | H111 | H112 | 119.1° | 120.0° |
| C10 | C11 | C12 | H122 | 164.4° | 177.6° |
| C10 | C11 | C12 | H121 | 75.4° | 62.2° |
| C01 | O02 | C03 | C23 | 5.5° | 0.0° |
| C01 | O02 | C03 | C04 | 175.3° | 179.1° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C14 | N09 | C10 | C08 | 122.8° | 124.1° |
| C14 | N09 | C08 | C07 | 107.1° | 169.9° |
| C14 | N09 | C10 | H102 | 179.8° | 178.3° |
| C14 | N09 | C10 | H101 | 61.4° | 58.2° |
| N09 | C14 | C13 | H132 | 174.9° | 179.1° |
| N09 | C14 | C13 | H131 | 65.4° | 60.8° |
| C14 | N09 | C08 | H081 | 132.6° | 50.0° |
| C14 | N09 | C08 | H082 | 13.2° | 70.0° |
| N09 | C14 | H142 | H141 | 117.7° | 120.0° |
| O02 | C03 | C23 | C04 | 179.2° | 179.1° |
| O02 | C03 | C23 | C22 | 179.2° | 180.0° |
| O02 | C03 | C04 | O05 | 0.2° | 0.3° |
| O02 | C03 | C04 | C15 | 179.4° | 179.7° |
| C03 | O02 | C01 | H012 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| O02 | C03 | C23 | H231 | 0.8° | 0.9° |
| C10 | N09 | C08 | C07 | 128.8° | 65.8° |
| N09 | C10 | H102 | H101 | 117.5° | 120.0° |
| C10 | N09 | C08 | H081 | 8.5° | 174.3° |
| C10 | N09 | C08 | H082 | 110.9° | 54.3° |
| N09 | C10 | C11 | H111 | 68.1° | 179.1° |
| N09 | C10 | C11 | H112 | 172.5° | 60.8° |
| C10 | N09 | C14 | H142 | 60.1° | 58.2° |
| C10 | N09 | C14 | H141 | 178.6° | 178.2° |
| N09 | C08 | C07 | C06 | 98.2° | 180.0° |
| N09 | C08 | C07 | H081 | 120.3° | 120.0° |
| N09 | C08 | C07 | H082 | 120.3° | 120.0° |
| C08 | N09 | C10 | H102 | 57.0° | 54.1° |
| C08 | N09 | C10 | H101 | 61.4° | 65.9° |
| N09 | C08 | C07 | H071 | 22.0° | 60.1° |
| N09 | C08 | C07 | H072 | 141.6° | 60.0° |
| N09 | C08 | H081 | H082 | 119.1° | 120.0° |
| C08 | N09 | C14 | H142 | 63.0° | 65.9° |
| C08 | N09 | C14 | H141 | 55.5° | 54.1° |
| C03 | C23 | C22 | H231 | 180.0° | 179.1° |
| C23 | C03 | C04 | O05 | 179.0° | 179.4° |
| C23 | C03 | C04 | C15 | 0.2° | 0.6° |
| C03 | C23 | C22 | C20 | 180.0° | 179.4° |
| C03 | C23 | C22 | C16 | 0.2° | 0.5° |
| C04 | C03 | C23 | C22 | 0.1° | 0.8° |
| C03 | C04 | O05 | C06 | 175.8° | 180.0° |
| C03 | C04 | O05 | C15 | 179.2° | 180.0° |
| C03 | C04 | C15 | C16 | 0.0° | 0.0° |
| C03 | C04 | C15 | H151 | 179.9° | 179.7° |
| C04 | C03 | C23 | H231 | 180.0° | 180.0° |
| C06 | C07 | C08 | H071 | 120.2° | 120.0° |
| C06 | C07 | C08 | H072 | 120.2° | 119.9° |
| C07 | C06 | O05 | H061 | 119.6° | 120.0° |
| C07 | C06 | O05 | H062 | 119.6° | 120.0° |
| C07 | C06 | O05 | C04 | 179.9° | 180.0° |
| C07 | C06 | H061 | H062 | 121.2° | 120.0° |
| C06 | C07 | H071 | H072 | 119.5° | 120.0° |
| C06 | C07 | C08 | H081 | 22.1° | 60.0° |
| C06 | C07 | C08 | H082 | 141.5° | 60.0° |
| C08 | C07 | C06 | O05 | 37.5° | 180.0° |
| C08 | C07 | C06 | H061 | 82.1° | 60.0° |
| C08 | C07 | C06 | H062 | 157.1° | 60.0° |
| C08 | C07 | H071 | H072 | 119.5° | 120.0° |
| C07 | C08 | H081 | H082 | 119.1° | 120.0° |
| C23 | C22 | C20 | O21 | 1.1° | 0.0° |
| C23 | C22 | C20 | C16 | 179.8° | 179.9° |
| C23 | C22 | C20 | N19 | 178.9° | 180.0° |
| C23 | C22 | C16 | C15 | 0.4° | 0.1° |
| C23 | C22 | C16 | N17 | 179.4° | 180.0° |
| C06 | O05 | C04 | C15 | 3.3° | 0.0° |
| O05 | C06 | H061 | H062 | 121.2° | 120.0° |
| O05 | C06 | C07 | H071 | 82.7° | 60.0° |
| O05 | C06 | C07 | H072 | 157.7° | 60.1° |
| O05 | C04 | C15 | C16 | 179.1° | 180.0° |
| O05 | C04 | C15 | H151 | 0.9° | 0.3° |
| C04 | O05 | C06 | H061 | 60.5° | 60.0° |
| C04 | O05 | C06 | H062 | 60.3° | 60.0° |
| C04 | C15 | C16 | C22 | 0.3° | 0.3° |
| C04 | C15 | C16 | H151 | 180.0° | 179.7° |
| C04 | C15 | C16 | N17 | 179.6° | 179.7° |
| O21 | C20 | C22 | N19 | 180.0° | 180.0° |
| O21 | C20 | C22 | C16 | 179.1° | 179.9° |
| O21 | C20 | N19 | C18 | 178.8° | 179.9° |
| C20 | C22 | C16 | C15 | 179.8° | 180.0° |
| C20 | C22 | C16 | N17 | 0.4° | 0.1° |
| C22 | C20 | N19 | C18 | 1.2° | 0.0° |
| C20 | C22 | C23 | H231 | 0.0° | 0.3° |
| C22 | C20 | O21 | H211 | 180.0° | 90.0° |
| C16 | C22 | C20 | N19 | 0.9° | 0.1° |
| C22 | C16 | C15 | N17 | 179.8° | 180.0° |
| C22 | C16 | N17 | C18 | 0.1° | 0.0° |
| C22 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C22 | C23 | H231 | 179.7° | 179.7° |
| C20 | N19 | C18 | N17 | 1.0° | 0.0° |
| C20 | N19 | C18 | H181 | 179.0° | 179.9° |
| N19 | C20 | O21 | H211 | 0.0° | 90.0° |
| C15 | C16 | N17 | C18 | 180.0° | 180.0° |
| C16 | N17 | C18 | N19 | 0.4° | 0.0° |
| N17 | C16 | C15 | H151 | 0.4° | 0.0° |
| C16 | N17 | C18 | H181 | 179.6° | 179.9° |
| N19 | C18 | N17 | H181 | 180.0° | 179.9° |
| H102 | C10 | C11 | H111 | 52.7° | 60.8° |
| H102 | C10 | C11 | H112 | 66.7° | 59.2° |
| H101 | C10 | C11 | H111 | 171.1° | 59.2° |
| H101 | C10 | C11 | H112 | 51.7° | 179.2° |
| H132 | C13 | C12 | H122 | 74.6° | 62.4° |
| H132 | C13 | C12 | H121 | 45.6° | 57.7° |
| H132 | C13 | C14 | H142 | 54.2° | 59.1° |
| H132 | C13 | C14 | H141 | 64.3° | 60.8° |
| H131 | C13 | C12 | H122 | 45.1° | 57.7° |
| H131 | C13 | C12 | H121 | 165.3° | 177.8° |
| H131 | C13 | C14 | H142 | 173.8° | 179.3° |
| H131 | C13 | C14 | H141 | 55.3° | 59.4° |
| H012 | C01 | H011 | H013 | 120.0° | 119.9° |
| H061 | C06 | C07 | H071 | 157.7° | 60.0° |
| H061 | C06 | C07 | H072 | 38.1° | 180.0° |
| H062 | C06 | C07 | H071 | 36.9° | 180.0° |
| H062 | C06 | C07 | H072 | 82.7° | 60.0° |
| H071 | C07 | C08 | H081 | 142.3° | 180.0° |
| H071 | C07 | C08 | H082 | 98.3° | 60.0° |
| H072 | C07 | C08 | H081 | 98.1° | 59.9° |
| H072 | C07 | C08 | H082 | 21.3° | 179.9° |
| H111 | C11 | C12 | H122 | 44.1° | 62.5° |
| H111 | C11 | C12 | H121 | 164.3° | 57.8° |
| H112 | C11 | C12 | H122 | 75.3° | 57.6° |
| H112 | C11 | C12 | H121 | 44.9° | 177.8° |
