A1AV6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C03 | O02 | sing | 1.36Å | 1.39Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| N08 | C07 | sing | 1.38Å | 1.34Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.32Å | Aromatic |
| O11 | C10 | doub | 1.22Å | 1.19Å | |
| N12 | C10 | sing | 1.35Å | 1.43Å | |
| C13 | N12 | sing | 1.47Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C17 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C18 | C13 | sing | 1.51Å | 1.54Å | |
| N19 | C18 | sing | 1.35Å | 1.46Å | |
| O20 | C18 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | sing | 1.47Å | 1.50Å | |
| C21 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C03 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C07 | C22 | doub | 1.41Å | 1.38Å | Aromatic |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | 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 | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 117.9° | 116.9° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C03 | C04 | 123.8° | 120.2° |
| O02 | C03 | C22 | 117.6° | 120.1° |
| C03 | C04 | C05 | 120.7° | 120.4° |
| C04 | C03 | C22 | 118.6° | 119.6° |
| C03 | C04 | H041 | 119.7° | 119.8° |
| C04 | C05 | C06 | 120.6° | 120.8° |
| C05 | C04 | H041 | 119.6° | 119.9° |
| C04 | C05 | H051 | 119.7° | 119.6° |
| C05 | C06 | C07 | 118.9° | 120.1° |
| C06 | C05 | H051 | 119.7° | 119.6° |
| C05 | C06 | H061 | 120.5° | 120.0° |
| C06 | C07 | N08 | 130.9° | 133.0° |
| C06 | C07 | C22 | 120.5° | 119.6° |
| C07 | C06 | H061 | 120.6° | 120.0° |
| C07 | N08 | C09 | 109.5° | 108.7° |
| N08 | C07 | C22 | 108.6° | 107.4° |
| C07 | N08 | H081 | 125.3° | 125.7° |
| N08 | C09 | C10 | 123.8° | 125.5° |
| N08 | C09 | C21 | 110.2° | 109.1° |
| C09 | N08 | H081 | 125.2° | 125.6° |
| O11 | C10 | N12 | 121.9° | 120.0° |
| O11 | C10 | C09 | 120.0° | 120.0° |
| C10 | N12 | C13 | 118.8° | 120.0° |
| N12 | C10 | C09 | 118.1° | 120.0° |
| C10 | N12 | H121 | 120.6° | 120.0° |
| N12 | C13 | C14 | 109.1° | 109.5° |
| N12 | C13 | C18 | 104.2° | 109.5° |
| N12 | C13 | H131 | 111.7° | 109.5° |
| C13 | N12 | H121 | 120.6° | 120.0° |
| C14 | C15 | C16 | 114.0° | 109.4° |
| C14 | C15 | C17 | 109.7° | 109.5° |
| C15 | C14 | C13 | 111.8° | 109.5° |
| C15 | C14 | H141 | 108.9° | 109.5° |
| C15 | C14 | H142 | 108.9° | 109.5° |
| C14 | C15 | H151 | 107.7° | 109.4° |
| C16 | C15 | C17 | 109.8° | 109.5° |
| C16 | C15 | H151 | 107.7° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.4° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C17 | C15 | H151 | 107.6° | 109.5° |
| C15 | C17 | H172 | 109.5° | 109.4° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C15 | C17 | H171 | 109.5° | 109.5° |
| C14 | C13 | C18 | 110.2° | 109.5° |
| C14 | C13 | H131 | 110.8° | 109.4° |
| C13 | C14 | H141 | 108.9° | 109.4° |
| C13 | C14 | H142 | 108.9° | 109.5° |
| C13 | C18 | N19 | 118.2° | 120.0° |
| C13 | C18 | O20 | 121.5° | 120.0° |
| C18 | C13 | H131 | 110.5° | 109.5° |
| N19 | C18 | O20 | 120.3° | 120.0° |
| C18 | N19 | H192 | 120.0° | 120.0° |
| C18 | N19 | H191 | 120.0° | 120.0° |
| C10 | C09 | C21 | 125.7° | 125.4° |
| C09 | C21 | C22 | 104.4° | 107.7° |
| C09 | C21 | H211 | 127.8° | 126.1° |
| C21 | C22 | C03 | 132.1° | 133.3° |
| C21 | C22 | C07 | 107.3° | 107.0° |
| C22 | C21 | H211 | 127.8° | 126.1° |
| C03 | C22 | C07 | 120.7° | 119.6° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H161 | 109.4° | 109.5° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H192 | N19 | H191 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 1.2° | 0.1° |
| C01 | O02 | C03 | C22 | 177.0° | 180.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C03 | C04 | C22 | 178.1° | 179.9° |
| O02 | C03 | C04 | C05 | 179.0° | 180.0° |
| O02 | C03 | C22 | C21 | 1.2° | 0.1° |
| O02 | C03 | C22 | C07 | 179.8° | 180.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 180.0° |
| O02 | C03 | C04 | H041 | 1.0° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C22 | C21 | 179.4° | 180.0° |
| C04 | C03 | C22 | C07 | 1.5° | 0.1° |
| C03 | C04 | C05 | H051 | 179.7° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C05 | C04 | C03 | C22 | 0.9° | 0.1° |
| C04 | C05 | C06 | H061 | 179.7° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 179.1° | 180.0° |
| C05 | C06 | C07 | C22 | 1.0° | 0.0° |
| C06 | C05 | C04 | H041 | 179.7° | 179.9° |
| C06 | C07 | N08 | C22 | 178.3° | 180.0° |
| C06 | C07 | N08 | C09 | 179.2° | 180.0° |
| C06 | C07 | C22 | C21 | 179.1° | 179.9° |
| C06 | C07 | C22 | C03 | 1.6° | 0.0° |
| C07 | C06 | C05 | H051 | 179.6° | 180.0° |
| C06 | C07 | N08 | H081 | 0.9° | 0.2° |
| C07 | N08 | C09 | H081 | 180.0° | 179.8° |
| C07 | N08 | C09 | C10 | 176.5° | 179.8° |
| C07 | N08 | C09 | C21 | 3.5° | 0.1° |
| N08 | C07 | C22 | C21 | 0.7° | 0.0° |
| N08 | C07 | C22 | C03 | 179.9° | 179.9° |
| N08 | C07 | C06 | H061 | 0.9° | 0.0° |
| N08 | C09 | C10 | O11 | 2.3° | 179.5° |
| N08 | C09 | C10 | N12 | 179.4° | 0.2° |
| N08 | C09 | C10 | C21 | 171.9° | 179.8° |
| N08 | C09 | C21 | C22 | 3.0° | 0.1° |
| C09 | N08 | C07 | C22 | 2.6° | 0.0° |
| N08 | C09 | C21 | H211 | 177.0° | 179.7° |
| O11 | C10 | N12 | C09 | 177.1° | 179.7° |
| O11 | C10 | N12 | C13 | 1.3° | 0.3° |
| O11 | C10 | C09 | C21 | 169.7° | 0.3° |
| O11 | C10 | N12 | H121 | 178.7° | 179.7° |
| C10 | N12 | C13 | H121 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 169.1° | 155.0° |
| C10 | N12 | C13 | C18 | 73.1° | 85.0° |
| N12 | C10 | C09 | C21 | 7.5° | 180.0° |
| C10 | N12 | C13 | H131 | 46.2° | 35.0° |
| N12 | C13 | C14 | C15 | 72.1° | 65.0° |
| N12 | C13 | C14 | C18 | 113.9° | 120.0° |
| N12 | C13 | C14 | H131 | 123.4° | 120.0° |
| N12 | C13 | C18 | H131 | 120.2° | 120.0° |
| N12 | C13 | C18 | N19 | 25.6° | 180.0° |
| N12 | C13 | C18 | O20 | 153.8° | 0.0° |
| C13 | N12 | C10 | C09 | 175.8° | 180.0° |
| N12 | C13 | C14 | H141 | 167.5° | 55.0° |
| N12 | C13 | C14 | H142 | 48.2° | 175.0° |
| C14 | C15 | C16 | C17 | 123.6° | 120.0° |
| C14 | C15 | C16 | H151 | 119.5° | 119.9° |
| C14 | C15 | C17 | H151 | 116.9° | 120.0° |
| C15 | C14 | C13 | H141 | 120.3° | 120.0° |
| C15 | C14 | C13 | H142 | 120.4° | 120.0° |
| C15 | C14 | C13 | C18 | 174.0° | 175.0° |
| C15 | C14 | C13 | H131 | 51.3° | 55.0° |
| C15 | C14 | H141 | H142 | 119.0° | 120.0° |
| C14 | C15 | C16 | H162 | 180.0° | 60.1° |
| C14 | C15 | C16 | H163 | 60.0° | 180.0° |
| C14 | C15 | C16 | H161 | 60.0° | 60.0° |
| C14 | C15 | C17 | H172 | 180.0° | 180.0° |
| C14 | C15 | C17 | H173 | 60.0° | 60.0° |
| C14 | C15 | C17 | H171 | 60.0° | 60.0° |
| C16 | C15 | C17 | H151 | 117.0° | 120.1° |
| C16 | C15 | C14 | C13 | 53.4° | 175.0° |
| C16 | C15 | C14 | H141 | 67.0° | 55.0° |
| C16 | C15 | C14 | H142 | 173.7° | 65.1° |
| C15 | C16 | H162 | H163 | 120.0° | 119.9° |
| C15 | C16 | H162 | H161 | 120.0° | 120.1° |
| C15 | C16 | H163 | H161 | 120.0° | 120.0° |
| C16 | C15 | C17 | H172 | 53.9° | 60.0° |
| C16 | C15 | C17 | H173 | 173.9° | 60.0° |
| C16 | C15 | C17 | H171 | 66.1° | 180.0° |
| C17 | C15 | C14 | C13 | 177.1° | 65.0° |
| C17 | C15 | C14 | H141 | 56.7° | 175.1° |
| C17 | C15 | C14 | H142 | 62.6° | 55.0° |
| C17 | C15 | C16 | H162 | 56.4° | 59.9° |
| C17 | C15 | C16 | H163 | 63.7° | 60.0° |
| C17 | C15 | C16 | H161 | 176.4° | 180.0° |
| C15 | C17 | H172 | H173 | 120.0° | 120.0° |
| C15 | C17 | H172 | H171 | 120.0° | 120.0° |
| C15 | C17 | H173 | H171 | 120.0° | 120.0° |
| C14 | C13 | C18 | H131 | 122.8° | 120.0° |
| C14 | C13 | C18 | N19 | 91.3° | 60.0° |
| C14 | C13 | C18 | O20 | 89.2° | 120.0° |
| C13 | C14 | H141 | H142 | 118.9° | 120.0° |
| C13 | C14 | C15 | H151 | 66.1° | 55.0° |
| C14 | C13 | N12 | H121 | 10.9° | 25.0° |
| C13 | C18 | N19 | O20 | 179.5° | 180.0° |
| C18 | C13 | C14 | H141 | 53.6° | 65.0° |
| C18 | C13 | C14 | H142 | 65.7° | 55.0° |
| C18 | C13 | N12 | H121 | 106.8° | 95.0° |
| C13 | C18 | N19 | H192 | 179.4° | 0.0° |
| C13 | C18 | N19 | H191 | 0.5° | 180.0° |
| N19 | C18 | C13 | H131 | 145.8° | 60.0° |
| C18 | N19 | H192 | H191 | 180.0° | 180.0° |
| O20 | C18 | C13 | H131 | 33.6° | 120.0° |
| O20 | C18 | N19 | H192 | 0.0° | 180.0° |
| O20 | C18 | N19 | H191 | 180.0° | 0.0° |
| C10 | C09 | C21 | C22 | 175.8° | 179.8° |
| C10 | C09 | C21 | H211 | 4.2° | 0.1° |
| C10 | C09 | N08 | H081 | 3.4° | 0.0° |
| C09 | C10 | N12 | H121 | 4.2° | 0.0° |
| C09 | C21 | C22 | H211 | 180.0° | 179.7° |
| C09 | C21 | C22 | C03 | 177.8° | 180.0° |
| C09 | C21 | C22 | C07 | 1.3° | 0.1° |
| C21 | C09 | N08 | H081 | 176.5° | 179.8° |
| C21 | C22 | C03 | C07 | 179.0° | 179.9° |
| C03 | C22 | C21 | H211 | 2.2° | 0.4° |
| C22 | C03 | C04 | H041 | 179.1° | 180.0° |
| C07 | C22 | C21 | H211 | 178.6° | 179.7° |
| C22 | C07 | C06 | H061 | 179.0° | 180.0° |
| C22 | C07 | N08 | H081 | 177.4° | 179.8° |
| H131 | C13 | C14 | H141 | 69.0° | 175.0° |
| H131 | C13 | C14 | H142 | 171.7° | 65.0° |
| H131 | C13 | N12 | H121 | 133.8° | 145.0° |
| H141 | C14 | C15 | H151 | 173.6° | 64.9° |
| H142 | C14 | C15 | H151 | 54.2° | 175.0° |
| H151 | C15 | C16 | H162 | 60.5° | 180.0° |
| H151 | C15 | C16 | H163 | 179.5° | 60.1° |
| H151 | C15 | C16 | H161 | 59.5° | 59.9° |
| H151 | C15 | C17 | H172 | 63.1° | 60.0° |
| H151 | C15 | C17 | H173 | 56.9° | 180.0° |
| H151 | C15 | C17 | H171 | 176.9° | 59.9° |
| H162 | C16 | H163 | H161 | 120.0° | 120.0° |
| H172 | C17 | H173 | H171 | 120.0° | 120.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.0° |
| H051 | C05 | C06 | H061 | 0.4° | 0.0° |
