A1BVH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | O21 | sing | 1.43Å | 1.38Å | |
| C19 | C16 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.68Å | |
| C08 | C07 | sing | 1.53Å | 1.40Å | |
| C09 | N10 | sing | 1.47Å | 1.33Å | |
| C13 | C11 | sing | 1.48Å | 1.51Å | |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| N10 | C11 | sing | 1.35Å | 1.46Å | |
| N10 | C05 | sing | 1.47Å | 1.62Å | |
| C11 | O12 | doub | 1.22Å | 1.15Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C03 | C05 | sing | 1.51Å | 1.54Å | |
| C03 | O02 | sing | 1.34Å | 1.39Å | |
| C06 | C05 | sing | 1.53Å | 1.41Å | |
| O02 | C01 | sing | 1.45Å | 1.41Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | O21 | 115.0° | 109.5° |
| C20 | C19 | C16 | 109.1° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.4° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C20 | C19 | H191 | 107.3° | 109.4° |
| O21 | C19 | C16 | 108.8° | 109.5° |
| O21 | C19 | H191 | 109.2° | 109.5° |
| C19 | O21 | H211 | 109.5° | 114.1° |
| C19 | C16 | C15 | 114.8° | 119.8° |
| C19 | C16 | C17 | 126.4° | 119.9° |
| C16 | C19 | H191 | 107.2° | 109.5° |
| C15 | C16 | C17 | 118.8° | 120.3° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C16 | C17 | C18 | 121.0° | 120.2° |
| C16 | C17 | H171 | 119.5° | 119.9° |
| C15 | C14 | C13 | 122.3° | 119.9° |
| C14 | C15 | H151 | 120.2° | 119.9° |
| C15 | C14 | H141 | 118.8° | 120.0° |
| C17 | C18 | C13 | 117.9° | 119.8° |
| C18 | C17 | H171 | 119.5° | 119.9° |
| C17 | C18 | H181 | 121.1° | 120.1° |
| C14 | C13 | C18 | 120.4° | 119.7° |
| C14 | C13 | C11 | 109.4° | 120.2° |
| C13 | C14 | H141 | 118.9° | 120.1° |
| C18 | C13 | C11 | 130.2° | 120.1° |
| C13 | C18 | H181 | 121.1° | 120.1° |
| C09 | C08 | C07 | 118.9° | 109.3° |
| C08 | C09 | N10 | 116.2° | 108.9° |
| C09 | C08 | H082 | 107.1° | 109.5° |
| C09 | C08 | H081 | 107.0° | 109.5° |
| C08 | C09 | H091 | 107.7° | 109.6° |
| C08 | C09 | H092 | 107.7° | 109.6° |
| C08 | C07 | C06 | 115.8° | 109.5° |
| C08 | C07 | H2 | 107.9° | 109.5° |
| C08 | C07 | H071 | 107.9° | 109.5° |
| C07 | C08 | H082 | 107.0° | 109.5° |
| C07 | C08 | H081 | 107.1° | 109.4° |
| C09 | N10 | C11 | 129.1° | 120.6° |
| C09 | N10 | C05 | 110.3° | 118.7° |
| N10 | C09 | H091 | 107.8° | 109.4° |
| N10 | C09 | H092 | 107.7° | 109.6° |
| C13 | C11 | N10 | 126.0° | 120.0° |
| C13 | C11 | O12 | 121.0° | 120.0° |
| C07 | C06 | C05 | 116.5° | 109.3° |
| C07 | C06 | H061 | 107.7° | 109.5° |
| C07 | C06 | H1 | 107.7° | 109.5° |
| C06 | C07 | H2 | 107.9° | 109.4° |
| C06 | C07 | H071 | 107.9° | 109.5° |
| C11 | N10 | C05 | 120.6° | 120.6° |
| N10 | C11 | O12 | 112.6° | 120.0° |
| N10 | C05 | C03 | 104.3° | 109.6° |
| N10 | C05 | C06 | 107.0° | 108.9° |
| N10 | C05 | H051 | 107.6° | 109.6° |
| O04 | C03 | C05 | 122.8° | 120.0° |
| O04 | C03 | O02 | 118.8° | 120.0° |
| C05 | C03 | O02 | 118.0° | 120.0° |
| C03 | C05 | C06 | 118.4° | 109.6° |
| C03 | C05 | H051 | 108.6° | 109.6° |
| C03 | O02 | C01 | 110.3° | 117.0° |
| C06 | C05 | H051 | 110.3° | 109.6° |
| C05 | C06 | H061 | 107.7° | 109.6° |
| C05 | C06 | H1 | 107.7° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.4° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.4° |
| H202 | C20 | H201 | 109.5° | 109.6° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H1 | 109.5° | 109.5° |
| H2 | C07 | H071 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.6° |
| H091 | C09 | H092 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | O21 | C16 | 122.6° | 120.0° |
| C20 | C19 | O21 | H191 | 120.7° | 119.9° |
| C20 | C19 | C16 | H191 | 115.9° | 119.9° |
| C20 | C19 | C16 | C15 | 130.5° | 95.0° |
| C20 | C19 | C16 | C17 | 48.0° | 85.3° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C19 | C20 | H203 | H201 | 120.0° | 119.9° |
| C19 | C20 | H202 | H201 | 120.0° | 120.1° |
| C20 | C19 | O21 | H211 | 180.0° | 60.0° |
| O21 | C19 | C16 | H191 | 118.0° | 120.1° |
| O21 | C19 | C16 | C15 | 103.4° | 145.0° |
| O21 | C19 | C16 | C17 | 78.1° | 34.7° |
| O21 | C19 | C20 | H203 | 180.0° | 60.0° |
| O21 | C19 | C20 | H202 | 60.0° | 180.0° |
| O21 | C19 | C20 | H201 | 60.0° | 59.9° |
| C19 | C16 | C15 | C17 | 178.6° | 179.8° |
| C19 | C16 | C15 | C14 | 179.7° | 180.0° |
| C19 | C16 | C17 | C18 | 179.5° | 180.0° |
| C19 | C16 | C15 | H151 | 0.3° | 0.0° |
| C19 | C16 | C17 | H171 | 0.5° | 0.0° |
| C16 | C19 | C20 | H203 | 57.5° | 60.0° |
| C16 | C19 | C20 | H202 | 177.6° | 59.9° |
| C16 | C19 | C20 | H201 | 62.4° | 179.9° |
| C16 | C19 | O21 | H211 | 57.4° | 180.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.3° |
| C16 | C15 | C14 | C13 | 1.6° | 0.0° |
| C15 | C16 | C17 | H171 | 179.0° | 179.7° |
| C16 | C15 | C14 | H141 | 178.4° | 180.0° |
| C15 | C16 | C19 | H191 | 14.6° | 24.9° |
| C17 | C16 | C15 | C14 | 1.1° | 0.3° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 1.4° | 0.0° |
| C17 | C16 | C15 | H151 | 178.9° | 179.8° |
| C16 | C17 | C18 | H181 | 178.6° | 180.0° |
| C17 | C16 | C19 | H191 | 163.9° | 154.8° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 2.1° | 0.3° |
| C15 | C14 | C13 | C11 | 179.0° | 180.0° |
| C17 | C18 | C13 | C14 | 2.0° | 0.3° |
| C17 | C18 | C13 | H181 | 180.0° | 180.0° |
| C17 | C18 | C13 | C11 | 179.4° | 180.0° |
| C14 | C13 | C18 | C11 | 178.7° | 179.6° |
| C14 | C13 | C11 | N10 | 69.7° | 160.2° |
| C14 | C13 | C11 | O12 | 102.1° | 19.8° |
| C13 | C14 | C15 | H151 | 178.4° | 179.9° |
| C14 | C13 | C18 | H181 | 178.1° | 179.7° |
| C18 | C13 | C11 | N10 | 111.4° | 20.2° |
| C18 | C13 | C11 | O12 | 76.7° | 159.9° |
| C13 | C18 | C17 | H171 | 178.5° | 180.0° |
| C18 | C13 | C14 | H141 | 177.9° | 179.8° |
| C09 | C08 | C07 | H082 | 121.3° | 119.9° |
| C09 | C08 | C07 | H081 | 121.3° | 119.9° |
| C08 | C09 | N10 | H091 | 121.0° | 119.8° |
| C08 | C09 | N10 | H092 | 121.0° | 119.8° |
| C09 | C08 | C07 | C06 | 9.0° | 61.3° |
| C08 | C09 | N10 | C11 | 142.9° | 126.4° |
| C08 | C09 | N10 | C05 | 36.9° | 53.4° |
| C09 | C08 | C07 | H2 | 129.9° | 58.6° |
| C09 | C08 | C07 | H071 | 111.9° | 178.6° |
| C09 | C08 | H082 | H081 | 115.7° | 120.1° |
| C08 | C09 | H091 | H092 | 116.9° | 120.4° |
| C07 | C08 | C09 | N10 | 1.2° | 54.6° |
| C08 | C07 | C06 | H2 | 120.9° | 120.0° |
| C08 | C07 | C06 | H071 | 120.9° | 120.1° |
| C08 | C07 | C06 | C05 | 23.0° | 61.3° |
| C08 | C07 | C06 | H061 | 144.0° | 178.7° |
| C08 | C07 | C06 | H1 | 98.0° | 58.6° |
| C08 | C07 | H2 | H071 | 117.1° | 120.0° |
| C07 | C08 | H082 | H081 | 115.7° | 120.0° |
| C07 | C08 | C09 | H091 | 122.2° | 65.1° |
| C07 | C08 | C09 | H092 | 119.8° | 174.4° |
| C09 | N10 | C11 | C13 | 5.6° | 6.6° |
| C09 | N10 | C11 | C05 | 179.7° | 179.7° |
| C09 | N10 | C11 | O12 | 178.1° | 173.4° |
| C09 | N10 | C05 | C03 | 59.3° | 173.2° |
| C09 | N10 | C05 | C06 | 66.9° | 53.3° |
| C09 | N10 | C05 | H051 | 174.5° | 66.5° |
| N10 | C09 | C08 | H082 | 122.5° | 174.5° |
| N10 | C09 | C08 | H081 | 120.2° | 65.3° |
| N10 | C09 | H091 | H092 | 116.9° | 120.3° |
| C13 | C11 | N10 | O12 | 172.4° | 180.0° |
| C13 | C11 | N10 | C05 | 174.6° | 173.7° |
| C11 | C13 | C14 | H141 | 1.0° | 0.1° |
| C11 | C13 | C18 | H181 | 0.6° | 0.1° |
| C07 | C06 | C05 | N10 | 58.8° | 54.5° |
| C07 | C06 | C05 | C03 | 58.5° | 174.4° |
| C07 | C06 | C05 | H061 | 121.0° | 120.0° |
| C07 | C06 | C05 | H1 | 121.0° | 119.9° |
| C07 | C06 | C05 | H051 | 175.6° | 65.3° |
| C07 | C06 | H061 | H1 | 116.8° | 120.0° |
| C06 | C07 | H2 | H071 | 117.1° | 119.9° |
| C06 | C07 | C08 | H082 | 112.4° | 178.7° |
| C06 | C07 | C08 | H081 | 130.3° | 58.6° |
| C11 | N10 | C05 | C03 | 121.0° | 6.6° |
| C11 | N10 | C05 | C06 | 112.8° | 126.4° |
| C11 | N10 | C05 | H051 | 5.8° | 113.7° |
| C11 | N10 | C09 | H091 | 21.9° | 113.8° |
| C11 | N10 | C09 | H092 | 96.2° | 6.5° |
| C05 | N10 | C11 | O12 | 2.2° | 6.3° |
| N10 | C05 | C03 | O04 | 18.6° | 70.7° |
| N10 | C05 | C03 | C06 | 118.7° | 119.4° |
| N10 | C05 | C03 | H051 | 114.5° | 120.3° |
| N10 | C05 | C03 | O02 | 168.4° | 109.3° |
| N10 | C05 | C06 | H051 | 116.8° | 119.8° |
| N10 | C05 | C06 | H061 | 179.8° | 174.5° |
| N10 | C05 | C06 | H1 | 62.2° | 65.4° |
| C05 | N10 | C09 | H091 | 157.9° | 66.4° |
| C05 | N10 | C09 | H092 | 84.1° | 173.2° |
| O04 | C03 | C05 | O02 | 173.0° | 180.0° |
| O04 | C03 | C05 | C06 | 137.3° | 48.8° |
| O04 | C03 | O02 | C01 | 39.1° | 0.0° |
| O04 | C03 | C05 | H051 | 95.9° | 169.0° |
| C03 | C05 | C06 | H051 | 125.9° | 120.3° |
| C05 | C03 | O02 | C01 | 134.2° | 180.0° |
| C03 | C05 | C06 | H061 | 62.5° | 65.6° |
| C03 | C05 | C06 | H1 | 179.5° | 54.5° |
| O02 | C03 | C05 | C06 | 49.7° | 131.2° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.1° |
| O02 | C03 | C05 | H051 | 77.1° | 11.0° |
| C05 | C06 | H061 | H1 | 116.8° | 120.0° |
| C05 | C06 | C07 | H2 | 98.0° | 58.7° |
| C05 | C06 | C07 | H071 | 143.9° | 178.6° |
| O02 | C01 | H012 | H011 | 120.0° | 120.1° |
| O02 | C01 | H012 | H013 | 120.0° | 119.9° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| H151 | C15 | C14 | H141 | 1.6° | 0.0° |
| H171 | C17 | C18 | H181 | 1.5° | 0.0° |
| H203 | C20 | H202 | H201 | 120.0° | 120.0° |
| H203 | C20 | C19 | H191 | 58.3° | 180.0° |
| H202 | C20 | C19 | H191 | 61.7° | 60.0° |
| H201 | C20 | C19 | H191 | 178.3° | 60.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 63.4° | 54.7° |
| H051 | C05 | C06 | H1 | 54.6° | 174.7° |
| H061 | C06 | C07 | H2 | 23.0° | 61.3° |
| H061 | C06 | C07 | H071 | 95.1° | 58.6° |
| H1 | C06 | C07 | H2 | 141.0° | 178.6° |
| H1 | C06 | C07 | H071 | 22.8° | 61.5° |
| H2 | C07 | C08 | H082 | 8.5° | 61.3° |
| H2 | C07 | C08 | H081 | 108.8° | 178.6° |
| H071 | C07 | C08 | H082 | 126.7° | 58.6° |
| H071 | C07 | C08 | H081 | 9.4° | 61.5° |
| H082 | C08 | C09 | H091 | 116.5° | 54.9° |
| H082 | C08 | C09 | H092 | 1.5° | 65.6° |
| H081 | C08 | C09 | H091 | 0.8° | 175.0° |
| H081 | C08 | C09 | H092 | 118.9° | 54.5° |
| H191 | C19 | O21 | H211 | 59.3° | 59.9° |
