A1CBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| N04 | C02 | sing | 1.47Å | 1.32Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| C05 | N04 | sing | 1.47Å | 1.39Å | |
| C07 | N04 | sing | 1.47Å | 1.38Å | |
| C08 | C07 | sing | 1.53Å | 1.56Å | |
| N09 | C08 | sing | 1.47Å | 1.38Å | |
| C10 | N09 | sing | 1.47Å | 1.31Å | |
| C11 | C10 | sing | 1.51Å | 1.57Å | |
| N12 | C11 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | N09 | sing | 1.47Å | 1.38Å | |
| C11 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | 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 | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.8° | 109.4° |
| C01 | C02 | N04 | 114.6° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 103.7° | 109.5° |
| C03 | C02 | N04 | 114.2° | 109.5° |
| C03 | C02 | H021 | 103.7° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.4° | 109.4° |
| C02 | N04 | C05 | 113.6° | 111.0° |
| C02 | N04 | C07 | 116.2° | 111.0° |
| N04 | C02 | H021 | 106.3° | 109.5° |
| C06 | C05 | N04 | 115.3° | 109.4° |
| C05 | C06 | N09 | 112.0° | 109.3° |
| C06 | C05 | H051 | 108.0° | 109.5° |
| C06 | C05 | H052 | 108.0° | 109.5° |
| C05 | C06 | H062 | 108.9° | 109.5° |
| C05 | C06 | H061 | 108.9° | 109.5° |
| C05 | N04 | C07 | 115.3° | 110.9° |
| N04 | C05 | H051 | 108.0° | 109.5° |
| N04 | C05 | H052 | 108.0° | 109.5° |
| N04 | C07 | C08 | 114.8° | 109.4° |
| N04 | C07 | H071 | 108.1° | 109.5° |
| N04 | C07 | H072 | 108.1° | 109.5° |
| C07 | C08 | N09 | 114.1° | 109.4° |
| C08 | C07 | H071 | 108.1° | 109.5° |
| C08 | C07 | H072 | 108.1° | 109.5° |
| C07 | C08 | H081 | 108.3° | 109.5° |
| C07 | C08 | H082 | 108.3° | 109.5° |
| C08 | N09 | C10 | 111.1° | 111.0° |
| C08 | N09 | C06 | 111.4° | 110.9° |
| N09 | C08 | H081 | 108.3° | 109.5° |
| N09 | C08 | H082 | 108.3° | 109.5° |
| N09 | C10 | C11 | 112.6° | 109.5° |
| C10 | N09 | C06 | 112.1° | 111.0° |
| N09 | C10 | H101 | 108.7° | 109.5° |
| N09 | C10 | H102 | 108.7° | 109.5° |
| C10 | C11 | N12 | 119.7° | 119.6° |
| C10 | C11 | C16 | 120.7° | 119.6° |
| C11 | C10 | H101 | 108.7° | 109.4° |
| C11 | C10 | H102 | 108.7° | 109.5° |
| C11 | N12 | C13 | 122.0° | 121.7° |
| N12 | C11 | C16 | 119.5° | 120.8° |
| N12 | C13 | C14 | 120.5° | 120.8° |
| N12 | C13 | H131 | 119.7° | 119.6° |
| C13 | C14 | C15 | 120.0° | 119.2° |
| C14 | C13 | H131 | 119.8° | 119.6° |
| C13 | C14 | H141 | 120.0° | 120.5° |
| C14 | C15 | C16 | 117.1° | 118.4° |
| C15 | C14 | H141 | 120.0° | 120.4° |
| C14 | C15 | H151 | 121.5° | 120.8° |
| C15 | C16 | C11 | 121.0° | 119.2° |
| C16 | C15 | H151 | 121.5° | 120.8° |
| C15 | C16 | H161 | 119.5° | 120.4° |
| N09 | C06 | H062 | 108.8° | 109.5° |
| N09 | C06 | H061 | 108.8° | 109.5° |
| C11 | C16 | H161 | 119.5° | 120.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.6° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N04 | 133.2° | 120.0° |
| C01 | C02 | C03 | H021 | 111.6° | 120.0° |
| C01 | C02 | N04 | H021 | 114.0° | 120.0° |
| C01 | C02 | N04 | C05 | 106.1° | 180.0° |
| C01 | C02 | N04 | C07 | 31.1° | 56.2° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 180.0° | 60.0° |
| C01 | C02 | C03 | H033 | 60.0° | 60.0° |
| C01 | C02 | C03 | H032 | 60.0° | 180.0° |
| C03 | C02 | N04 | H021 | 113.7° | 120.1° |
| C03 | C02 | N04 | C05 | 26.1° | 60.1° |
| C03 | C02 | N04 | C07 | 163.3° | 176.2° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.1° |
| C02 | C03 | H031 | H032 | 120.0° | 119.9° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | N04 | C05 | C06 | 177.8° | 176.8° |
| C02 | N04 | C05 | C07 | 137.6° | 123.9° |
| C02 | N04 | C07 | C08 | 173.5° | 176.8° |
| N04 | C02 | C01 | H012 | 47.1° | 180.0° |
| N04 | C02 | C01 | H013 | 167.1° | 60.0° |
| N04 | C02 | C01 | H011 | 72.9° | 60.0° |
| N04 | C02 | C03 | H031 | 46.8° | 180.0° |
| N04 | C02 | C03 | H033 | 73.2° | 60.0° |
| N04 | C02 | C03 | H032 | 166.8° | 60.0° |
| C02 | N04 | C05 | H051 | 61.4° | 56.9° |
| C02 | N04 | C05 | H052 | 56.9° | 63.2° |
| C02 | N04 | C07 | H071 | 65.8° | 63.2° |
| C02 | N04 | C07 | H072 | 52.7° | 56.8° |
| C06 | C05 | N04 | H051 | 120.8° | 119.9° |
| C06 | C05 | N04 | H052 | 120.9° | 120.0° |
| C06 | C05 | N04 | C07 | 40.2° | 59.3° |
| C05 | C06 | N09 | C08 | 55.3° | 59.4° |
| C05 | C06 | N09 | C10 | 179.5° | 176.8° |
| C05 | C06 | N09 | H062 | 120.4° | 119.9° |
| C05 | C06 | N09 | H061 | 120.4° | 120.0° |
| C06 | C05 | H051 | H052 | 117.4° | 120.1° |
| C05 | C06 | H062 | H061 | 118.9° | 120.1° |
| C05 | N04 | C07 | C08 | 37.0° | 59.3° |
| N04 | C05 | C06 | N09 | 49.6° | 58.4° |
| C05 | N04 | C02 | H021 | 139.9° | 60.0° |
| N04 | C05 | H051 | H052 | 117.4° | 120.1° |
| N04 | C05 | C06 | H062 | 169.9° | 178.3° |
| N04 | C05 | C06 | H061 | 70.8° | 61.5° |
| C05 | N04 | C07 | H071 | 157.7° | 60.7° |
| C05 | N04 | C07 | H072 | 83.8° | 179.3° |
| N04 | C07 | C08 | H071 | 120.8° | 120.0° |
| N04 | C07 | C08 | H072 | 120.8° | 120.0° |
| N04 | C07 | C08 | N09 | 43.9° | 58.4° |
| C07 | N04 | C02 | H021 | 82.9° | 63.8° |
| C07 | N04 | C05 | H051 | 161.0° | 179.2° |
| C07 | N04 | C05 | H052 | 80.7° | 60.6° |
| N04 | C07 | H071 | H072 | 117.6° | 120.0° |
| N04 | C07 | C08 | H081 | 76.8° | 61.6° |
| N04 | C07 | C08 | H082 | 164.6° | 178.4° |
| C07 | C08 | N09 | H081 | 120.7° | 120.0° |
| C07 | C08 | N09 | H082 | 120.7° | 120.0° |
| C07 | C08 | N09 | C10 | 179.1° | 176.8° |
| C07 | C08 | N09 | C06 | 53.3° | 59.4° |
| C08 | C07 | H071 | H072 | 117.6° | 120.1° |
| C07 | C08 | H081 | H082 | 117.9° | 120.0° |
| C08 | N09 | C10 | C06 | 125.4° | 123.8° |
| C08 | N09 | C10 | C11 | 161.8° | 66.2° |
| C08 | N09 | C06 | H062 | 175.7° | 179.3° |
| C08 | N09 | C06 | H061 | 65.1° | 60.6° |
| N09 | C08 | C07 | H071 | 164.7° | 61.5° |
| N09 | C08 | C07 | H072 | 76.8° | 178.4° |
| N09 | C08 | H081 | H082 | 117.9° | 120.0° |
| C08 | N09 | C10 | H101 | 77.8° | 53.8° |
| C08 | N09 | C10 | H102 | 41.3° | 173.8° |
| N09 | C10 | C11 | H101 | 120.5° | 120.0° |
| N09 | C10 | C11 | H102 | 120.5° | 120.0° |
| N09 | C10 | C11 | N12 | 111.3° | 85.3° |
| N09 | C10 | C11 | C16 | 68.7° | 94.9° |
| C10 | N09 | C06 | H062 | 59.1° | 56.9° |
| C10 | N09 | C06 | H061 | 60.1° | 63.2° |
| C10 | N09 | C08 | H081 | 58.4° | 63.2° |
| C10 | N09 | C08 | H082 | 60.2° | 56.8° |
| N09 | C10 | H101 | H102 | 118.6° | 120.0° |
| C10 | C11 | N12 | C16 | 179.9° | 179.8° |
| C10 | C11 | N12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C11 | C10 | N09 | C06 | 72.8° | 170.0° |
| C11 | C10 | H101 | H102 | 118.6° | 119.9° |
| C10 | C11 | C16 | H161 | 0.5° | 0.0° |
| C11 | N12 | C13 | C14 | 0.3° | 0.0° |
| N12 | C11 | C16 | C15 | 0.5° | 0.2° |
| N12 | C11 | C10 | H101 | 9.2° | 34.8° |
| N12 | C11 | C10 | H102 | 128.3° | 154.7° |
| C11 | N12 | C13 | H131 | 179.7° | 180.0° |
| N12 | C11 | C16 | H161 | 179.5° | 179.8° |
| N12 | C13 | C14 | H131 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 0.2° | 0.2° |
| C13 | N12 | C11 | C16 | 0.2° | 0.2° |
| N12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.8° | 0.3° |
| C13 | C14 | C15 | H151 | 179.2° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 1.0° | 0.1° |
| C15 | C14 | C13 | H131 | 179.8° | 179.8° |
| C14 | C15 | C16 | H161 | 179.0° | 180.0° |
| C15 | C16 | C11 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | H141 | 179.1° | 180.0° |
| N09 | C06 | C05 | H051 | 170.4° | 178.4° |
| N09 | C06 | C05 | H052 | 71.3° | 61.5° |
| N09 | C06 | H062 | H061 | 118.8° | 120.1° |
| C06 | N09 | C08 | H081 | 67.4° | 60.6° |
| C06 | N09 | C08 | H082 | 174.0° | 179.3° |
| C06 | N09 | C10 | H101 | 47.6° | 70.0° |
| C06 | N09 | C10 | H102 | 166.7° | 50.0° |
| C16 | C11 | C10 | H101 | 170.9° | 145.0° |
| C16 | C11 | C10 | H102 | 51.8° | 25.1° |
| C11 | C16 | C15 | H151 | 179.1° | 179.7° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 68.4° | 60.1° |
| H013 | C01 | C02 | H021 | 51.6° | 60.0° |
| H011 | C01 | C02 | H021 | 171.6° | 180.0° |
| H021 | C02 | C03 | H031 | 68.4° | 60.0° |
| H021 | C02 | C03 | H033 | 171.6° | 180.0° |
| H021 | C02 | C03 | H032 | 51.6° | 60.0° |
| H031 | C03 | H033 | H032 | 120.0° | 120.0° |
| H051 | C05 | C06 | H062 | 69.2° | 61.7° |
| H051 | C05 | C06 | H061 | 50.0° | 58.4° |
| H052 | C05 | C06 | H062 | 49.1° | 58.4° |
| H052 | C05 | C06 | H061 | 168.3° | 178.5° |
| H071 | C07 | C08 | H081 | 44.0° | 178.5° |
| H071 | C07 | C08 | H082 | 74.6° | 58.4° |
| H072 | C07 | C08 | H081 | 162.5° | 58.4° |
| H072 | C07 | C08 | H082 | 43.9° | 61.7° |
| H131 | C13 | C14 | H141 | 0.2° | 0.0° |
| H141 | C14 | C15 | H151 | 0.8° | 0.3° |
| H151 | C15 | C16 | H161 | 1.0° | 0.3° |
