A1BUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O18 | sing | 1.43Å | 1.39Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.54Å | |
| C11 | N10 | sing | 1.35Å | 1.50Å | |
| C11 | O12 | doub | 1.22Å | 1.18Å | |
| C09 | N10 | sing | 1.47Å | 1.33Å | |
| C09 | C08 | sing | 1.53Å | 1.67Å | |
| N10 | C05 | sing | 1.47Å | 1.58Å | |
| C08 | C07 | sing | 1.53Å | 1.41Å | |
| C05 | C06 | sing | 1.53Å | 1.42Å | |
| C05 | C03 | sing | 1.51Å | 1.51Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C03 | O04 | doub | 1.21Å | 1.21Å | |
| C03 | O02 | sing | 1.34Å | 1.45Å | |
| O02 | C01 | sing | 1.45Å | 1.47Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O18 | H181 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | C16 | 97.4° | 109.4° |
| O18 | C17 | H171 | 112.4° | 109.5° |
| O18 | C17 | H172 | 112.4° | 109.4° |
| C17 | O18 | H181 | 109.5° | 113.9° |
| C17 | C16 | C15 | 123.4° | 119.9° |
| C17 | C16 | C19 | 116.3° | 119.8° |
| C16 | C17 | H171 | 112.4° | 109.5° |
| C16 | C17 | H172 | 112.4° | 109.4° |
| C16 | C15 | C14 | 119.2° | 120.1° |
| C15 | C16 | C19 | 120.3° | 120.3° |
| C16 | C15 | H151 | 120.4° | 119.9° |
| C15 | C14 | C13 | 120.8° | 119.9° |
| C14 | C15 | H151 | 120.4° | 119.9° |
| C15 | C14 | H141 | 119.6° | 120.0° |
| C16 | C19 | C20 | 120.4° | 120.1° |
| C16 | C19 | H191 | 119.8° | 120.0° |
| C14 | C13 | C20 | 119.2° | 119.7° |
| C14 | C13 | C11 | 117.4° | 120.1° |
| C13 | C14 | H141 | 119.6° | 120.1° |
| C19 | C20 | C13 | 120.1° | 119.9° |
| C19 | C20 | H201 | 120.0° | 120.0° |
| C20 | C19 | H191 | 119.8° | 119.9° |
| C20 | C13 | C11 | 123.4° | 120.2° |
| C13 | C20 | H201 | 119.9° | 120.1° |
| C13 | C11 | N10 | 130.3° | 120.0° |
| C13 | C11 | O12 | 111.9° | 120.0° |
| N10 | C11 | O12 | 117.6° | 120.0° |
| C11 | N10 | C09 | 132.9° | 120.6° |
| C11 | N10 | C05 | 115.6° | 120.6° |
| N10 | C09 | C08 | 120.6° | 108.7° |
| C09 | N10 | C05 | 111.2° | 118.8° |
| N10 | C09 | H092 | 106.6° | 109.6° |
| N10 | C09 | H091 | 106.6° | 109.6° |
| C09 | C08 | C07 | 119.3° | 109.3° |
| C09 | C08 | H081 | 107.0° | 109.4° |
| C09 | C08 | H082 | 107.0° | 109.5° |
| C08 | C09 | H092 | 106.6° | 109.6° |
| C08 | C09 | H091 | 106.6° | 109.6° |
| N10 | C05 | C06 | 124.9° | 108.7° |
| N10 | C05 | C03 | 100.0° | 109.6° |
| N10 | C05 | H051 | 109.0° | 109.7° |
| C08 | C07 | C06 | 117.4° | 109.5° |
| C08 | C07 | H071 | 107.5° | 109.5° |
| C08 | C07 | H2 | 107.5° | 109.4° |
| C07 | C08 | H081 | 107.0° | 109.5° |
| C07 | C08 | H082 | 107.0° | 109.5° |
| C06 | C05 | C03 | 99.8° | 109.6° |
| C05 | C06 | C07 | 112.4° | 109.3° |
| C06 | C05 | H051 | 111.4° | 109.6° |
| C05 | C06 | H1 | 108.7° | 109.5° |
| C05 | C06 | H061 | 108.7° | 109.5° |
| C05 | C03 | O04 | 123.8° | 120.0° |
| C05 | C03 | O02 | 114.8° | 120.0° |
| C03 | C05 | H051 | 110.0° | 109.6° |
| C07 | C06 | H1 | 108.7° | 109.5° |
| C07 | C06 | H061 | 108.7° | 109.5° |
| C06 | C07 | H071 | 107.5° | 109.5° |
| C06 | C07 | H2 | 107.5° | 109.5° |
| O04 | C03 | O02 | 120.3° | 120.0° |
| C03 | O02 | C01 | 125.6° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.4° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.6° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H1 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H2 | 109.4° | 109.4° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | C16 | H171 | 118.0° | 120.0° |
| O18 | C17 | C16 | H172 | 118.0° | 119.9° |
| O18 | C17 | C16 | C15 | 112.9° | 90.0° |
| O18 | C17 | C16 | C19 | 64.1° | 89.2° |
| O18 | C17 | H171 | H172 | 125.6° | 120.0° |
| C17 | C16 | C15 | C19 | 176.9° | 179.2° |
| C17 | C16 | C15 | C14 | 178.9° | 180.0° |
| C17 | C16 | C19 | C20 | 178.2° | 179.8° |
| C17 | C16 | C15 | H151 | 1.1° | 0.8° |
| C16 | C17 | H171 | H172 | 125.7° | 120.0° |
| C17 | C16 | C19 | H191 | 1.8° | 0.9° |
| C16 | C17 | O18 | H181 | 180.0° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 179.2° |
| C16 | C15 | C14 | C13 | 1.4° | 0.5° |
| C15 | C16 | C19 | C20 | 1.1° | 0.6° |
| C15 | C16 | C17 | H171 | 129.1° | 150.0° |
| C15 | C16 | C17 | H172 | 5.0° | 29.9° |
| C16 | C15 | C14 | H141 | 178.6° | 179.4° |
| C15 | C16 | C19 | H191 | 178.9° | 180.0° |
| C14 | C15 | C16 | C19 | 1.9° | 0.8° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C20 | 0.1° | 0.0° |
| C15 | C14 | C13 | C11 | 179.9° | 179.7° |
| C16 | C19 | C20 | H191 | 180.0° | 179.4° |
| C16 | C19 | C20 | C13 | 0.4° | 0.1° |
| C19 | C16 | C15 | H151 | 178.1° | 180.0° |
| C19 | C16 | C17 | H171 | 53.8° | 30.8° |
| C19 | C16 | C17 | H172 | 177.9° | 150.9° |
| C16 | C19 | C20 | H201 | 179.6° | 180.0° |
| C14 | C13 | C20 | C19 | 1.0° | 0.2° |
| C14 | C13 | C20 | C11 | 179.8° | 179.7° |
| C14 | C13 | C11 | N10 | 117.6° | 19.8° |
| C14 | C13 | C11 | O12 | 57.1° | 160.2° |
| C13 | C14 | C15 | H151 | 178.6° | 179.7° |
| C14 | C13 | C20 | H201 | 179.0° | 179.7° |
| C19 | C20 | C13 | H201 | 180.0° | 179.9° |
| C19 | C20 | C13 | C11 | 179.3° | 180.0° |
| C20 | C13 | C11 | N10 | 62.6° | 160.0° |
| C20 | C13 | C11 | O12 | 122.7° | 20.1° |
| C20 | C13 | C14 | H141 | 179.9° | 180.0° |
| C13 | C20 | C19 | H191 | 179.6° | 179.4° |
| C13 | C11 | N10 | O12 | 174.4° | 180.0° |
| C13 | C11 | N10 | C09 | 10.1° | 6.7° |
| C13 | C11 | N10 | C05 | 176.4° | 173.3° |
| C11 | C13 | C20 | H201 | 0.7° | 0.1° |
| C11 | C13 | C14 | H141 | 0.1° | 0.3° |
| C11 | N10 | C09 | C05 | 173.7° | 179.9° |
| C11 | N10 | C09 | C08 | 168.6° | 126.4° |
| C11 | N10 | C05 | C06 | 154.8° | 126.4° |
| C11 | N10 | C05 | C03 | 95.8° | 6.6° |
| C11 | N10 | C05 | H051 | 19.6° | 113.8° |
| C11 | N10 | C09 | H092 | 47.1° | 113.8° |
| C11 | N10 | C09 | H091 | 69.8° | 6.6° |
| O12 | C11 | N10 | C09 | 175.5° | 173.3° |
| O12 | C11 | N10 | C05 | 2.0° | 6.7° |
| N10 | C09 | C08 | H092 | 121.5° | 119.8° |
| N10 | C09 | C08 | H091 | 121.6° | 119.8° |
| N10 | C09 | C08 | C07 | 24.6° | 54.7° |
| C09 | N10 | C05 | C06 | 30.3° | 53.7° |
| C09 | N10 | C05 | C03 | 79.1° | 173.4° |
| C09 | N10 | C05 | H051 | 165.5° | 66.2° |
| N10 | C09 | C08 | H081 | 96.8° | 174.6° |
| N10 | C09 | C08 | H082 | 146.0° | 65.4° |
| N10 | C09 | H092 | H091 | 114.9° | 120.4° |
| C08 | C09 | N10 | C05 | 5.1° | 53.7° |
| C09 | C08 | C07 | H081 | 121.4° | 119.9° |
| C09 | C08 | C07 | H082 | 121.4° | 120.0° |
| C09 | C08 | C07 | C06 | 10.3° | 61.4° |
| C09 | C08 | C07 | H071 | 131.5° | 58.7° |
| C09 | C08 | C07 | H2 | 110.8° | 178.6° |
| C09 | C08 | H081 | H082 | 115.5° | 120.1° |
| C08 | C09 | H092 | H091 | 115.0° | 120.4° |
| N10 | C05 | C06 | C03 | 109.5° | 119.8° |
| N10 | C05 | C06 | H051 | 134.3° | 119.9° |
| N10 | C05 | C03 | H051 | 114.6° | 120.5° |
| N10 | C05 | C06 | C07 | 43.9° | 54.7° |
| N10 | C05 | C03 | O04 | 3.5° | 70.4° |
| N10 | C05 | C03 | O02 | 171.4° | 109.5° |
| N10 | C05 | C06 | H1 | 76.5° | 174.6° |
| N10 | C05 | C06 | H061 | 164.3° | 65.3° |
| C05 | N10 | C09 | H092 | 126.6° | 66.1° |
| C05 | N10 | C09 | H091 | 116.5° | 173.4° |
| C08 | C07 | C06 | C05 | 19.9° | 61.4° |
| C08 | C07 | C06 | H071 | 121.2° | 120.0° |
| C08 | C07 | C06 | H2 | 121.1° | 120.0° |
| C08 | C07 | C06 | H1 | 100.5° | 178.7° |
| C08 | C07 | C06 | H061 | 140.4° | 58.6° |
| C08 | C07 | H071 | H2 | 116.4° | 119.9° |
| C07 | C08 | H081 | H082 | 115.6° | 120.1° |
| C07 | C08 | C09 | H092 | 146.1° | 65.1° |
| C07 | C08 | C09 | H091 | 97.0° | 174.4° |
| C06 | C05 | C03 | H051 | 117.1° | 120.3° |
| C05 | C06 | C07 | H1 | 120.4° | 119.9° |
| C05 | C06 | C07 | H061 | 120.4° | 120.0° |
| C06 | C05 | C03 | O04 | 124.7° | 48.8° |
| C06 | C05 | C03 | O02 | 43.1° | 131.2° |
| C05 | C06 | H1 | H061 | 118.7° | 120.1° |
| C05 | C06 | C07 | H071 | 101.2° | 58.6° |
| C05 | C06 | C07 | H2 | 141.1° | 178.6° |
| C03 | C05 | C06 | C07 | 65.7° | 174.4° |
| C05 | C03 | O04 | O02 | 167.2° | 179.9° |
| C05 | C03 | O02 | C01 | 109.4° | 180.0° |
| C03 | C05 | C06 | H1 | 173.9° | 65.7° |
| C03 | C05 | C06 | H061 | 54.8° | 54.5° |
| C07 | C06 | C05 | H051 | 178.2° | 65.3° |
| C07 | C06 | H1 | H061 | 118.7° | 120.0° |
| C06 | C07 | H071 | H2 | 116.4° | 120.0° |
| C06 | C07 | C08 | H081 | 111.1° | 178.7° |
| C06 | C07 | C08 | H082 | 131.7° | 58.6° |
| O04 | C03 | O02 | C01 | 59.0° | 0.1° |
| O04 | C03 | C05 | H051 | 118.2° | 169.1° |
| C03 | O02 | C01 | H011 | 180.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| O02 | C03 | C05 | H051 | 74.0° | 11.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.1° |
| O02 | C01 | H011 | H012 | 120.0° | 119.9° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| H151 | C15 | C14 | H141 | 1.4° | 0.3° |
| H171 | C17 | O18 | H181 | 62.0° | 60.0° |
| H172 | C17 | O18 | H181 | 62.1° | 60.1° |
| H201 | C20 | C19 | H191 | 0.4° | 0.7° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H051 | C05 | C06 | H1 | 57.8° | 54.7° |
| H051 | C05 | C06 | H061 | 61.4° | 174.8° |
| H1 | C06 | C07 | H071 | 138.4° | 61.3° |
| H1 | C06 | C07 | H2 | 20.7° | 58.7° |
| H061 | C06 | C07 | H071 | 19.2° | 178.6° |
| H061 | C06 | C07 | H2 | 98.5° | 61.4° |
| H071 | C07 | C08 | H081 | 10.1° | 61.2° |
| H071 | C07 | C08 | H082 | 107.1° | 178.7° |
| H2 | C07 | C08 | H081 | 127.8° | 58.7° |
| H2 | C07 | C08 | H082 | 10.6° | 61.4° |
| H081 | C08 | C09 | H092 | 24.7° | 54.8° |
| H081 | C08 | C09 | H091 | 141.6° | 65.7° |
| H082 | C08 | C09 | H092 | 92.5° | 174.9° |
| H082 | C08 | C09 | H091 | 24.4° | 54.4° |
