A1JOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.43Å | |
| C03 | O02 | sing | 1.36Å | 1.38Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| N10 | C09 | sing | 1.47Å | 1.48Å | |
| C11 | N10 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C14 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| N15 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.46Å | 1.45Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | 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 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 1.01Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 116.8° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C03 | C04 | 121.1° | 120.0° |
| O02 | C03 | C08 | 117.4° | 120.1° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C05 | C04 | C03 | 119.9° | 119.9° |
| C05 | C04 | H041 | 120.1° | 120.1° |
| C04 | C05 | H051 | 120.2° | 119.9° |
| C05 | C06 | C07 | 120.1° | 120.1° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| C05 | C06 | H061 | 119.9° | 120.0° |
| C06 | C07 | C08 | 122.2° | 120.1° |
| C07 | C06 | H061 | 120.0° | 119.9° |
| C06 | C07 | H071 | 118.9° | 120.0° |
| C04 | C03 | C08 | 121.5° | 119.9° |
| C03 | C04 | H041 | 120.0° | 120.0° |
| C03 | C08 | C09 | 123.9° | 120.0° |
| C03 | C08 | C07 | 116.7° | 119.9° |
| C08 | C09 | N10 | 114.6° | 109.4° |
| C09 | C08 | C07 | 119.4° | 120.1° |
| C08 | C09 | H092 | 108.2° | 109.4° |
| C08 | C09 | H091 | 108.2° | 109.5° |
| C09 | N10 | C11 | 118.1° | 110.9° |
| N10 | C09 | H092 | 108.2° | 109.5° |
| N10 | C09 | H091 | 108.1° | 109.5° |
| C09 | N10 | H101 | 107.3° | 111.0° |
| N10 | C11 | C12 | 113.0° | 109.4° |
| N10 | C11 | H111 | 108.6° | 109.5° |
| N10 | C11 | H112 | 108.6° | 109.5° |
| C11 | N10 | H101 | 107.3° | 111.0° |
| C11 | C12 | C13 | 117.4° | 109.4° |
| C12 | C11 | H111 | 108.6° | 109.4° |
| C12 | C11 | H112 | 108.6° | 109.4° |
| C11 | C12 | H122 | 107.5° | 109.5° |
| C11 | C12 | H121 | 107.4° | 109.5° |
| C12 | C13 | C14 | 126.0° | 126.5° |
| C12 | C13 | C21 | 127.9° | 126.5° |
| C13 | C12 | H122 | 107.5° | 109.5° |
| C13 | C12 | H121 | 107.5° | 109.5° |
| C13 | C14 | N15 | 110.5° | 110.0° |
| C14 | C13 | C21 | 106.1° | 107.0° |
| C13 | C14 | H141 | 124.8° | 125.0° |
| C14 | N15 | C16 | 108.3° | 109.9° |
| N15 | C14 | H141 | 124.8° | 125.1° |
| C14 | N15 | H151 | 125.9° | 125.1° |
| N15 | C16 | C17 | 129.2° | 133.5° |
| N15 | C16 | C21 | 107.3° | 107.1° |
| C16 | N15 | H151 | 125.9° | 125.0° |
| C16 | C17 | C18 | 117.0° | 119.8° |
| C17 | C16 | C21 | 123.4° | 119.3° |
| C16 | C17 | H171 | 121.5° | 120.1° |
| C17 | C18 | C19 | 120.8° | 120.6° |
| C18 | C17 | H171 | 121.5° | 120.1° |
| C17 | C18 | H181 | 119.6° | 119.7° |
| C18 | C19 | C20 | 121.6° | 120.5° |
| C19 | C18 | H181 | 119.6° | 119.6° |
| C18 | C19 | H191 | 119.2° | 119.7° |
| C19 | C20 | C21 | 119.9° | 119.8° |
| C20 | C19 | H191 | 119.2° | 119.7° |
| C19 | C20 | H201 | 120.1° | 120.1° |
| C20 | C21 | C13 | 134.9° | 134.0° |
| C20 | C21 | C16 | 117.2° | 119.9° |
| C21 | C20 | H201 | 120.1° | 120.1° |
| C08 | C07 | H071 | 118.9° | 119.9° |
| C13 | C21 | C16 | 107.9° | 106.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 10.8° | 0.1° |
| C01 | O02 | C03 | C08 | 169.8° | 179.7° |
| O02 | C01 | H013 | H011 | 120.0° | 119.9° |
| O02 | C01 | H013 | H012 | 120.0° | 120.1° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C03 | C04 | C05 | 179.7° | 179.9° |
| O02 | C03 | C04 | C08 | 179.3° | 179.8° |
| O02 | C03 | C08 | C09 | 0.5° | 0.2° |
| O02 | C03 | C08 | C07 | 179.6° | 179.7° |
| C03 | O02 | C01 | H013 | 180.0° | 59.9° |
| C03 | O02 | C01 | H011 | 60.0° | 60.1° |
| C03 | O02 | C01 | H012 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 0.3° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.4° | 0.2° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.3° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C07 | C08 | C03 | 0.0° | 0.6° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.7° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C04 | C03 | C08 | C09 | 179.9° | 180.0° |
| C04 | C03 | C08 | C07 | 0.2° | 0.5° |
| C03 | C04 | C05 | H051 | 179.7° | 179.9° |
| C03 | C08 | C09 | C07 | 179.9° | 179.5° |
| C03 | C08 | C09 | N10 | 75.9° | 79.5° |
| C08 | C03 | C04 | H041 | 179.6° | 179.8° |
| C03 | C08 | C07 | H071 | 180.0° | 179.7° |
| C03 | C08 | C09 | H092 | 163.4° | 160.5° |
| C03 | C08 | C09 | H091 | 44.9° | 40.5° |
| C08 | C09 | N10 | H092 | 120.8° | 119.9° |
| C08 | C09 | N10 | H091 | 120.7° | 120.0° |
| C08 | C09 | N10 | C11 | 63.7° | 180.0° |
| C09 | C08 | C07 | H071 | 0.1° | 0.3° |
| C08 | C09 | H092 | H091 | 117.7° | 120.0° |
| C08 | C09 | N10 | H101 | 175.1° | 56.1° |
| C09 | N10 | C11 | H101 | 121.2° | 124.0° |
| C09 | N10 | C11 | C12 | 137.0° | 180.0° |
| N10 | C09 | C08 | C07 | 104.0° | 100.0° |
| N10 | C09 | H092 | H091 | 117.6° | 120.1° |
| C09 | N10 | C11 | H111 | 16.5° | 60.0° |
| C09 | N10 | C11 | H112 | 102.5° | 60.1° |
| N10 | C11 | C12 | H111 | 120.5° | 120.0° |
| N10 | C11 | C12 | H112 | 120.6° | 120.0° |
| N10 | C11 | C12 | C13 | 44.1° | 180.0° |
| C11 | N10 | C09 | H092 | 57.1° | 60.0° |
| C11 | N10 | C09 | H091 | 175.5° | 60.0° |
| N10 | C11 | H111 | H112 | 118.4° | 120.1° |
| N10 | C11 | C12 | H122 | 165.2° | 60.0° |
| N10 | C11 | C12 | H121 | 77.0° | 60.0° |
| C11 | C12 | C13 | H122 | 121.1° | 120.0° |
| C11 | C12 | C13 | H121 | 121.1° | 120.0° |
| C11 | C12 | C13 | C14 | 92.3° | 94.7° |
| C11 | C12 | C13 | C21 | 86.8° | 85.0° |
| C12 | C11 | H111 | H112 | 118.4° | 120.0° |
| C11 | C12 | H122 | H121 | 116.4° | 120.0° |
| C12 | C11 | N10 | H101 | 101.8° | 56.0° |
| C12 | C13 | C14 | C21 | 179.2° | 179.8° |
| C12 | C13 | C14 | N15 | 179.7° | 180.0° |
| C12 | C13 | C21 | C20 | 0.7° | 0.0° |
| C12 | C13 | C21 | C16 | 179.6° | 180.0° |
| C13 | C12 | C11 | H111 | 76.4° | 60.0° |
| C13 | C12 | C11 | H112 | 164.7° | 60.0° |
| C13 | C12 | H122 | H121 | 116.4° | 120.0° |
| C12 | C13 | C14 | H141 | 0.3° | 0.0° |
| C13 | C14 | N15 | H141 | 180.0° | 179.9° |
| C13 | C14 | N15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C21 | C20 | 180.0° | 179.8° |
| C14 | C13 | C21 | C16 | 0.4° | 0.3° |
| C14 | C13 | C12 | H122 | 146.6° | 145.3° |
| C14 | C13 | C12 | H121 | 28.8° | 25.3° |
| C13 | C14 | N15 | H151 | 179.7° | 179.8° |
| C14 | N15 | C16 | H151 | 180.0° | 179.9° |
| C14 | N15 | C16 | C17 | 179.9° | 179.9° |
| N15 | C14 | C13 | C21 | 0.4° | 0.2° |
| C14 | N15 | C16 | C21 | 0.1° | 0.0° |
| N15 | C16 | C17 | C21 | 179.7° | 179.9° |
| N15 | C16 | C17 | C18 | 179.9° | 179.9° |
| N15 | C16 | C21 | C20 | 179.9° | 179.9° |
| N15 | C16 | C21 | C13 | 0.1° | 0.2° |
| C16 | N15 | C14 | H141 | 179.6° | 179.9° |
| N15 | C16 | C17 | H171 | 0.1° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.1° |
| C17 | C16 | C21 | C13 | 179.6° | 179.9° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C16 | N15 | H151 | 0.2° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C17 | C18 | C19 | H191 | 179.9° | 179.9° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C19 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C13 | 179.6° | 179.8° |
| C19 | C20 | C21 | C16 | 0.0° | 0.2° |
| C20 | C19 | C18 | H181 | 179.9° | 179.9° |
| C20 | C21 | C13 | C16 | 179.7° | 180.0° |
| C21 | C20 | C19 | H191 | 180.0° | 179.8° |
| C08 | C07 | C06 | H061 | 179.9° | 179.7° |
| C07 | C08 | C09 | H092 | 16.7° | 20.0° |
| C07 | C08 | C09 | H091 | 135.2° | 140.0° |
| C21 | C13 | C12 | H122 | 34.4° | 35.0° |
| C21 | C13 | C12 | H121 | 152.1° | 155.0° |
| C21 | C13 | C14 | H141 | 179.5° | 179.8° |
| C13 | C21 | C20 | H201 | 0.3° | 0.0° |
| C21 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C21 | C20 | H201 | 180.0° | 180.0° |
| C21 | C16 | N15 | H151 | 179.9° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.1° |
| H051 | C05 | C06 | H061 | 0.1° | 0.1° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
| H092 | C09 | N10 | H101 | 64.1° | 176.0° |
| H091 | C09 | N10 | H101 | 54.3° | 63.9° |
| H111 | C11 | C12 | H122 | 44.7° | 60.0° |
| H111 | C11 | C12 | H121 | 162.5° | 179.9° |
| H111 | C11 | N10 | H101 | 137.7° | 63.9° |
| H112 | C11 | C12 | H122 | 74.2° | 180.0° |
| H112 | C11 | C12 | H121 | 43.5° | 59.9° |
| H112 | C11 | N10 | H101 | 18.7° | 176.0° |
| H141 | C14 | N15 | H151 | 0.4° | 0.1° |
| H171 | C17 | C18 | H181 | 0.2° | 0.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
| H191 | C19 | C20 | H201 | 0.0° | 0.1° |
