A1D8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C06 | sing | 1.53Å | 1.59Å | |
| C01 | N01 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | doub | 1.38Å | 1.35Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.57Å | |
| C03 | C08 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C05 | N01 | sing | 1.47Å | 1.46Å | |
| C06 | C09 | sing | 1.51Å | 1.56Å | |
| C07 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O02 | sing | 1.36Å | 1.41Å | |
| C11 | O01 | sing | 1.36Å | 1.42Å | |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | O03 | sing | 1.36Å | 1.41Å | |
| C17 | O01 | sing | 1.43Å | 1.42Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| O02 | H021 | sing | 0.97Å | 0.95Å | |
| O03 | H031 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 107.3° | 109.2° |
| C02 | C01 | N01 | 117.1° | 110.5° |
| C01 | C02 | C03 | 122.0° | 121.9° |
| C01 | C02 | C07 | 118.0° | 118.3° |
| C02 | C01 | H011 | 107.3° | 109.3° |
| C06 | C01 | N01 | 109.7° | 109.3° |
| C01 | C06 | C09 | 112.8° | 109.5° |
| C06 | C01 | H011 | 106.7° | 109.3° |
| C01 | C06 | H062 | 108.6° | 109.5° |
| C01 | C06 | H061 | 108.6° | 109.5° |
| C01 | N01 | C05 | 120.7° | 110.2° |
| N01 | C01 | H011 | 108.3° | 109.2° |
| C01 | N01 | H012 | 106.6° | 111.0° |
| C03 | C02 | C07 | 119.9° | 119.8° |
| C02 | C03 | C04 | 122.1° | 121.6° |
| C02 | C03 | C08 | 120.6° | 120.0° |
| C02 | C07 | C10 | 119.6° | 120.5° |
| C02 | C07 | H071 | 120.2° | 119.8° |
| C04 | C03 | C08 | 117.3° | 118.4° |
| C03 | C04 | C05 | 113.4° | 110.0° |
| C03 | C04 | H042 | 108.5° | 109.4° |
| C03 | C04 | H041 | 108.5° | 109.4° |
| C03 | C08 | C11 | 119.5° | 120.4° |
| C03 | C08 | H081 | 120.3° | 119.8° |
| C04 | C05 | N01 | 120.2° | 108.5° |
| C05 | C04 | H042 | 108.5° | 109.4° |
| C05 | C04 | H041 | 108.5° | 109.4° |
| C04 | C05 | H052 | 106.7° | 109.6° |
| C04 | C05 | H051 | 106.7° | 109.6° |
| N01 | C05 | H052 | 106.7° | 109.6° |
| N01 | C05 | H051 | 106.7° | 109.6° |
| C05 | N01 | H012 | 106.6° | 111.0° |
| C06 | C09 | C12 | 119.7° | 120.0° |
| C06 | C09 | C13 | 122.3° | 119.9° |
| C09 | C06 | H062 | 108.6° | 109.4° |
| C09 | C06 | H061 | 108.6° | 109.5° |
| C07 | C10 | C11 | 120.1° | 119.7° |
| C07 | C10 | O02 | 119.2° | 120.2° |
| C10 | C07 | H071 | 120.2° | 119.7° |
| C08 | C11 | C10 | 120.3° | 119.7° |
| C08 | C11 | O01 | 118.7° | 120.2° |
| C11 | C08 | H081 | 120.3° | 119.8° |
| C12 | C09 | C13 | 118.0° | 120.1° |
| C09 | C12 | C14 | 121.0° | 120.1° |
| C09 | C12 | H121 | 119.5° | 120.0° |
| C09 | C13 | C15 | 121.3° | 120.0° |
| C09 | C13 | H131 | 119.3° | 120.0° |
| C11 | C10 | O02 | 120.7° | 120.2° |
| C10 | C11 | O01 | 121.0° | 120.1° |
| C10 | O02 | H021 | 109.5° | 114.0° |
| C11 | O01 | C17 | 113.4° | 117.0° |
| C12 | C14 | C16 | 120.6° | 119.9° |
| C14 | C12 | H121 | 119.5° | 120.0° |
| C12 | C14 | H141 | 119.7° | 120.0° |
| C13 | C15 | C16 | 120.2° | 119.9° |
| C15 | C13 | H131 | 119.4° | 119.9° |
| C13 | C15 | H151 | 119.9° | 120.1° |
| C14 | C16 | C15 | 118.9° | 119.9° |
| C14 | C16 | O03 | 120.6° | 120.0° |
| C16 | C14 | H141 | 119.7° | 120.0° |
| C15 | C16 | O03 | 120.4° | 120.1° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C16 | O03 | H031 | 109.5° | 114.0° |
| O01 | C17 | H171 | 109.5° | 109.4° |
| O01 | C17 | H172 | 109.5° | 109.5° |
| O01 | C17 | H173 | 109.4° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.3° |
| H052 | C05 | H051 | 109.5° | 109.8° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N01 | 128.2° | 121.0° |
| C02 | C01 | C06 | H011 | 114.7° | 119.5° |
| C02 | C01 | N01 | H011 | 121.4° | 120.2° |
| C01 | C02 | C03 | C07 | 177.3° | 179.6° |
| C01 | C02 | C03 | C04 | 2.0° | 0.4° |
| C01 | C02 | C03 | C08 | 178.0° | 179.8° |
| C02 | C01 | N01 | C05 | 21.6° | 52.5° |
| C02 | C01 | C06 | C09 | 61.6° | 175.0° |
| C01 | C02 | C07 | C10 | 178.3° | 179.8° |
| C02 | C01 | C06 | H062 | 58.9° | 65.0° |
| C02 | C01 | C06 | H061 | 177.9° | 55.0° |
| C01 | C02 | C07 | H071 | 1.7° | 0.2° |
| C02 | C01 | N01 | H012 | 143.2° | 70.9° |
| C06 | C01 | N01 | H011 | 116.1° | 119.5° |
| C06 | C01 | C02 | C03 | 103.7° | 137.7° |
| C06 | C01 | C02 | C07 | 73.6° | 42.7° |
| C06 | C01 | N01 | C05 | 100.9° | 172.7° |
| C01 | C06 | C09 | H062 | 120.5° | 120.0° |
| C01 | C06 | C09 | H061 | 120.5° | 120.1° |
| C01 | C06 | C09 | C12 | 104.3° | 90.0° |
| C01 | C06 | C09 | C13 | 75.5° | 90.0° |
| C01 | C06 | H062 | H061 | 118.5° | 120.1° |
| C06 | C01 | N01 | H012 | 20.7° | 49.3° |
| N01 | C01 | C02 | C03 | 20.1° | 17.4° |
| N01 | C01 | C02 | C07 | 162.6° | 162.9° |
| C01 | N01 | C05 | C04 | 6.1° | 71.3° |
| C01 | N01 | C05 | H012 | 121.6° | 123.4° |
| N01 | C01 | C06 | C09 | 66.6° | 63.9° |
| C01 | N01 | C05 | H052 | 127.7° | 48.4° |
| C01 | N01 | C05 | H051 | 115.4° | 169.0° |
| N01 | C01 | C06 | H062 | 172.9° | 56.0° |
| N01 | C01 | C06 | H061 | 53.9° | 176.0° |
| C02 | C03 | C04 | C08 | 179.9° | 179.9° |
| C02 | C03 | C04 | C05 | 13.1° | 16.9° |
| C03 | C02 | C07 | C10 | 0.9° | 0.2° |
| C02 | C03 | C08 | C11 | 0.2° | 0.1° |
| C03 | C02 | C01 | H011 | 142.0° | 102.8° |
| C02 | C03 | C04 | H042 | 133.7° | 137.1° |
| C02 | C03 | C04 | H041 | 107.5° | 103.2° |
| C03 | C02 | C07 | H071 | 179.1° | 179.8° |
| C02 | C03 | C08 | H081 | 179.9° | 179.9° |
| C07 | C02 | C03 | C04 | 179.4° | 180.0° |
| C07 | C02 | C03 | C08 | 0.7° | 0.1° |
| C02 | C07 | C10 | H071 | 180.0° | 180.0° |
| C02 | C07 | C10 | C11 | 0.5° | 0.0° |
| C02 | C07 | C10 | O02 | 179.9° | 179.9° |
| C07 | C02 | C01 | H011 | 40.7° | 76.9° |
| C03 | C04 | C05 | H042 | 120.6° | 120.1° |
| C03 | C04 | C05 | H041 | 120.6° | 120.2° |
| C03 | C04 | C05 | N01 | 11.1° | 50.5° |
| C04 | C03 | C08 | C11 | 179.9° | 179.7° |
| C03 | C04 | H042 | H041 | 118.2° | 119.7° |
| C03 | C04 | C05 | H052 | 110.5° | 69.2° |
| C03 | C04 | C05 | H051 | 132.5° | 170.1° |
| C04 | C03 | C08 | H081 | 0.1° | 0.2° |
| C08 | C03 | C04 | C05 | 166.8° | 163.2° |
| C03 | C08 | C11 | H081 | 180.0° | 180.0° |
| C03 | C08 | C11 | C10 | 0.2° | 0.3° |
| C03 | C08 | C11 | O01 | 179.9° | 180.0° |
| C08 | C03 | C04 | H042 | 46.2° | 43.1° |
| C08 | C03 | C04 | H041 | 72.6° | 76.6° |
| C04 | C05 | N01 | H052 | 121.5° | 119.7° |
| C04 | C05 | N01 | H051 | 121.5° | 119.7° |
| C05 | C04 | H042 | H041 | 118.2° | 119.7° |
| C04 | C05 | H052 | H051 | 115.2° | 120.6° |
| C04 | C05 | N01 | H012 | 127.7° | 52.1° |
| C05 | N01 | C01 | H011 | 143.0° | 67.8° |
| N01 | C05 | C04 | H042 | 131.6° | 170.6° |
| N01 | C05 | C04 | H041 | 109.5° | 69.7° |
| N01 | C05 | H052 | H051 | 115.1° | 120.5° |
| C06 | C09 | C12 | C13 | 179.9° | 180.0° |
| C06 | C09 | C12 | C14 | 179.8° | 180.0° |
| C06 | C09 | C13 | C15 | 178.7° | 179.4° |
| C06 | C09 | C12 | H121 | 0.2° | 0.3° |
| C06 | C09 | C13 | H131 | 1.3° | 0.3° |
| C09 | C06 | C01 | H011 | 176.3° | 55.5° |
| C09 | C06 | H062 | H061 | 118.5° | 120.0° |
| C07 | C10 | C11 | C08 | 0.0° | 0.3° |
| C07 | C10 | C11 | O02 | 179.6° | 179.9° |
| C07 | C10 | C11 | O01 | 179.9° | 180.0° |
| C07 | C10 | O02 | H021 | 180.0° | 90.0° |
| C08 | C11 | C10 | O01 | 179.9° | 179.7° |
| C08 | C11 | C10 | O02 | 179.6° | 179.8° |
| C08 | C11 | O01 | C17 | 27.6° | 0.3° |
| C09 | C12 | C14 | H121 | 180.0° | 179.8° |
| C12 | C09 | C13 | C15 | 1.2° | 0.6° |
| C09 | C12 | C14 | C16 | 0.5° | 0.3° |
| C12 | C09 | C13 | H131 | 178.8° | 179.7° |
| C09 | C12 | C14 | H141 | 179.5° | 179.7° |
| C12 | C09 | C06 | H062 | 135.2° | 30.0° |
| C12 | C09 | C06 | H061 | 16.2° | 150.0° |
| C13 | C09 | C12 | C14 | 0.1° | 0.0° |
| C09 | C13 | C15 | H131 | 180.0° | 179.2° |
| C09 | C13 | C15 | C16 | 1.7° | 0.8° |
| C13 | C09 | C12 | H121 | 179.9° | 179.7° |
| C09 | C13 | C15 | H151 | 178.3° | 179.2° |
| C13 | C09 | C06 | H062 | 45.0° | 150.0° |
| C13 | C09 | C06 | H061 | 164.0° | 30.0° |
| C10 | C11 | O01 | C17 | 152.3° | 180.0° |
| C11 | C10 | C07 | H071 | 179.4° | 180.0° |
| C10 | C11 | C08 | H081 | 179.8° | 179.7° |
| C11 | C10 | O02 | H021 | 0.4° | 90.0° |
| O02 | C10 | C11 | O01 | 0.3° | 0.1° |
| O02 | C10 | C07 | H071 | 0.1° | 0.1° |
| C11 | O01 | C17 | H171 | 180.0° | 60.0° |
| C11 | O01 | C17 | H172 | 60.0° | 60.0° |
| C11 | O01 | C17 | H173 | 60.0° | 180.0° |
| O01 | C11 | C08 | H081 | 0.1° | 0.0° |
| C12 | C14 | C16 | H141 | 180.0° | 180.0° |
| C12 | C14 | C16 | C15 | 0.0° | 0.0° |
| C12 | C14 | C16 | O03 | 179.9° | 180.0° |
| C13 | C15 | C16 | C14 | 1.1° | 0.5° |
| C13 | C15 | C16 | H151 | 180.0° | 180.0° |
| C13 | C15 | C16 | O03 | 179.0° | 179.4° |
| C14 | C16 | C15 | O03 | 179.9° | 179.9° |
| C16 | C14 | C12 | H121 | 179.5° | 180.0° |
| C14 | C16 | C15 | H151 | 178.9° | 179.5° |
| C14 | C16 | O03 | H031 | 180.0° | 90.0° |
| C16 | C15 | C13 | H131 | 178.3° | 180.0° |
| C15 | C16 | C14 | H141 | 180.0° | 180.0° |
| C15 | C16 | O03 | H031 | 0.1° | 89.9° |
| O03 | C16 | C14 | H141 | 0.1° | 0.0° |
| O03 | C16 | C15 | H151 | 1.0° | 0.5° |
| O01 | C17 | H171 | H172 | 120.0° | 120.0° |
| O01 | C17 | H171 | H173 | 120.0° | 120.0° |
| O01 | C17 | H172 | H173 | 120.0° | 120.0° |
| H121 | C12 | C14 | H141 | 0.5° | 0.0° |
| H131 | C13 | C15 | H151 | 1.7° | 0.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H011 | C01 | C06 | H062 | 55.8° | 175.5° |
| H011 | C01 | C06 | H061 | 63.2° | 64.5° |
| H011 | C01 | N01 | H012 | 95.4° | 168.9° |
| H042 | C04 | C05 | H052 | 10.1° | 50.9° |
| H042 | C04 | C05 | H051 | 106.9° | 69.7° |
| H041 | C04 | C05 | H052 | 128.9° | 170.6° |
| H041 | C04 | C05 | H051 | 11.9° | 49.9° |
| H052 | C05 | N01 | H012 | 110.8° | 171.8° |
| H051 | C05 | N01 | H012 | 6.2° | 67.6° |
