A1ABU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | N05 | sing | 1.40Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | N15 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N05 | C12 | sing | 1.48Å | 1.51Å | |
| N05 | C04 | sing | 1.48Å | 1.53Å | |
| C12 | C02 | sing | 1.51Å | 1.69Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| C04 | N03 | sing | 1.47Å | 1.51Å | |
| N15 | C16 | sing | 1.47Å | 1.48Å | |
| C02 | N03 | sing | 1.35Å | 1.32Å | |
| C02 | O01 | doub | 1.21Å | 1.27Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 117.8° | 120.2° |
| C09 | C08 | C07 | 120.2° | 120.1° |
| C09 | C08 | H081 | 119.9° | 120.0° |
| C08 | C09 | H091 | 121.1° | 120.0° |
| C09 | C10 | C11 | 121.5° | 120.1° |
| C09 | C10 | H101 | 119.3° | 120.0° |
| C10 | C09 | H091 | 121.1° | 119.9° |
| C08 | C07 | C06 | 123.9° | 119.9° |
| C08 | C07 | H071 | 118.0° | 120.0° |
| C07 | C08 | H081 | 119.9° | 120.0° |
| C10 | C11 | C06 | 123.6° | 120.0° |
| C11 | C10 | H101 | 119.2° | 120.0° |
| C10 | C11 | H111 | 118.2° | 120.0° |
| C07 | C06 | C11 | 113.0° | 119.9° |
| C07 | C06 | N05 | 121.0° | 120.0° |
| C06 | C07 | H071 | 118.1° | 120.1° |
| C11 | C06 | N05 | 126.1° | 120.1° |
| C06 | C11 | H111 | 118.2° | 120.0° |
| C06 | N05 | C12 | 140.0° | 111.0° |
| C06 | N05 | C04 | 114.5° | 111.0° |
| C13 | C14 | N15 | 117.8° | 109.5° |
| C14 | C13 | C12 | 109.3° | 109.3° |
| C14 | C13 | H131 | 109.5° | 109.5° |
| C14 | C13 | H132 | 109.5° | 109.6° |
| C13 | C14 | H141 | 107.3° | 109.4° |
| C13 | C14 | H142 | 107.3° | 109.5° |
| C14 | N15 | C16 | 113.5° | 111.3° |
| N15 | C14 | H141 | 107.4° | 109.5° |
| N15 | C14 | H142 | 107.4° | 109.4° |
| C14 | N15 | H1 | 108.5° | 111.0° |
| C13 | C12 | N05 | 117.2° | 110.1° |
| C13 | C12 | C02 | 94.7° | 110.4° |
| C13 | C12 | C17 | 115.5° | 110.4° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | N05 | C04 | 99.9° | 103.1° |
| N05 | C12 | C02 | 107.6° | 105.2° |
| N05 | C12 | C17 | 121.0° | 110.1° |
| N05 | C04 | N03 | 107.9° | 106.2° |
| N05 | C04 | H042 | 109.9° | 110.1° |
| N05 | C04 | H041 | 109.8° | 110.1° |
| C02 | C12 | C17 | 92.5° | 110.4° |
| C12 | C02 | N03 | 102.1° | 108.3° |
| C12 | C02 | O01 | 125.9° | 125.8° |
| C12 | C17 | C16 | 113.0° | 109.3° |
| C12 | C17 | H171 | 108.6° | 109.5° |
| C12 | C17 | H172 | 108.6° | 109.5° |
| C04 | N03 | C02 | 115.0° | 109.6° |
| N03 | C04 | H042 | 109.9° | 110.1° |
| N03 | C04 | H041 | 109.9° | 110.1° |
| C04 | N03 | H031 | 122.5° | 125.2° |
| N15 | C16 | C17 | 116.9° | 109.5° |
| N15 | C16 | H161 | 107.6° | 109.4° |
| N15 | C16 | H162 | 107.6° | 109.5° |
| C16 | N15 | H1 | 108.4° | 111.0° |
| N03 | C02 | O01 | 132.0° | 125.9° |
| C02 | N03 | H031 | 122.5° | 125.2° |
| C16 | C17 | H171 | 108.6° | 109.5° |
| C16 | C17 | H172 | 108.6° | 109.5° |
| C17 | C16 | H161 | 107.6° | 109.5° |
| C17 | C16 | H162 | 107.6° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 110.1° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.3° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 0.2° | 0.8° |
| C08 | C09 | C10 | H101 | 179.8° | 179.7° |
| C09 | C08 | C07 | H071 | 179.8° | 179.7° |
| C10 | C09 | C08 | C07 | 0.1° | 0.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C06 | 0.5° | 0.3° |
| C10 | C09 | C08 | H081 | 180.0° | 179.8° |
| C09 | C10 | C11 | H111 | 179.5° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.5° |
| C08 | C07 | C06 | C11 | 0.5° | 0.5° |
| C08 | C07 | C06 | N05 | 179.9° | 179.5° |
| C07 | C08 | C09 | H091 | 179.9° | 179.5° |
| C10 | C11 | C06 | C07 | 0.6° | 0.0° |
| C10 | C11 | C06 | H111 | 180.0° | 179.9° |
| C10 | C11 | C06 | N05 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 179.8° | 180.0° |
| C07 | C06 | C11 | N05 | 179.4° | 180.0° |
| C07 | C06 | N05 | C12 | 32.4° | 121.8° |
| C07 | C06 | N05 | C04 | 114.4° | 7.8° |
| C06 | C07 | C08 | H081 | 179.8° | 179.9° |
| C07 | C06 | C11 | H111 | 179.4° | 179.9° |
| C11 | C06 | N05 | C12 | 148.2° | 58.2° |
| C11 | C06 | N05 | C04 | 64.9° | 172.2° |
| C06 | C11 | C10 | H101 | 179.5° | 179.9° |
| C11 | C06 | C07 | H071 | 179.5° | 180.0° |
| C06 | N05 | C12 | C13 | 19.0° | 25.7° |
| C06 | N05 | C12 | C04 | 149.7° | 118.9° |
| C06 | N05 | C12 | C02 | 124.0° | 144.8° |
| C06 | N05 | C12 | C17 | 131.8° | 96.2° |
| C06 | N05 | C04 | N03 | 133.0° | 145.4° |
| C06 | N05 | C04 | H042 | 13.3° | 95.3° |
| C06 | N05 | C04 | H041 | 107.2° | 26.3° |
| N05 | C06 | C07 | H071 | 0.1° | 0.0° |
| N05 | C06 | C11 | H111 | 0.0° | 0.1° |
| C13 | C14 | N15 | H141 | 121.2° | 120.0° |
| C13 | C14 | N15 | H142 | 121.2° | 120.0° |
| C14 | C13 | C12 | H131 | 120.0° | 120.0° |
| C14 | C13 | C12 | H132 | 119.9° | 120.1° |
| C14 | C13 | C12 | N05 | 101.6° | 178.1° |
| C14 | C13 | C12 | C02 | 145.9° | 66.0° |
| C14 | C13 | C12 | C17 | 50.8° | 56.4° |
| C13 | C14 | N15 | C16 | 1.6° | 62.1° |
| C14 | C13 | H131 | H132 | 120.0° | 120.2° |
| C13 | C14 | H141 | H142 | 116.2° | 120.0° |
| C13 | C14 | N15 | H1 | 122.2° | 61.9° |
| N15 | C14 | C13 | C12 | 47.0° | 58.3° |
| C14 | N15 | C16 | H1 | 120.6° | 124.1° |
| C14 | N15 | C16 | C17 | 43.0° | 62.1° |
| N15 | C14 | C13 | H131 | 73.0° | 61.6° |
| N15 | C14 | C13 | H132 | 167.0° | 178.4° |
| N15 | C14 | H141 | H142 | 116.2° | 120.0° |
| C14 | N15 | C16 | H161 | 164.1° | 57.9° |
| C14 | N15 | C16 | H162 | 78.0° | 177.8° |
| C13 | C12 | N05 | C02 | 105.0° | 119.1° |
| C13 | C12 | N05 | C17 | 150.8° | 122.0° |
| C13 | C12 | N05 | C04 | 130.7° | 93.2° |
| C13 | C12 | C02 | C17 | 115.9° | 122.4° |
| C13 | C12 | C02 | N03 | 137.5° | 102.5° |
| C13 | C12 | C02 | O01 | 42.7° | 77.5° |
| C13 | C12 | C17 | C16 | 10.2° | 56.4° |
| C12 | C13 | H131 | H132 | 120.1° | 120.0° |
| C13 | C12 | C17 | H171 | 110.3° | 176.3° |
| C13 | C12 | C17 | H172 | 130.7° | 63.6° |
| C12 | C13 | C14 | H141 | 74.2° | 178.4° |
| C12 | C13 | C14 | H142 | 168.2° | 61.6° |
| N05 | C12 | C02 | C17 | 123.7° | 118.8° |
| C12 | N05 | C04 | N03 | 26.1° | 26.6° |
| N05 | C12 | C02 | N03 | 17.1° | 16.4° |
| N05 | C12 | C02 | O01 | 163.1° | 163.7° |
| N05 | C12 | C17 | C16 | 141.0° | 178.2° |
| N05 | C12 | C13 | H131 | 138.5° | 58.2° |
| N05 | C12 | C13 | H132 | 18.4° | 61.8° |
| N05 | C12 | C17 | H171 | 98.4° | 61.9° |
| N05 | C12 | C17 | H172 | 20.5° | 58.2° |
| C12 | N05 | C04 | H042 | 145.8° | 145.8° |
| C12 | N05 | C04 | H041 | 93.7° | 92.6° |
| C04 | N05 | C12 | C02 | 25.7° | 25.9° |
| C04 | N05 | C12 | C17 | 78.5° | 144.9° |
| N05 | C04 | N03 | H042 | 119.8° | 119.2° |
| N05 | C04 | N03 | H041 | 119.7° | 119.2° |
| N05 | C04 | N03 | C02 | 17.4° | 17.4° |
| N05 | C04 | H042 | H041 | 120.7° | 121.6° |
| N05 | C04 | N03 | H031 | 162.6° | 162.5° |
| C12 | C02 | N03 | C04 | 0.4° | 0.6° |
| C12 | C02 | N03 | O01 | 179.8° | 180.0° |
| C02 | C12 | C17 | C16 | 106.6° | 66.1° |
| C02 | C12 | C13 | H131 | 25.9° | 174.0° |
| C02 | C12 | C13 | H132 | 94.2° | 54.0° |
| C02 | C12 | C17 | H171 | 13.9° | 53.9° |
| C02 | C12 | C17 | H172 | 132.9° | 174.0° |
| C12 | C02 | N03 | H031 | 179.7° | 179.3° |
| C12 | C17 | C16 | N15 | 38.3° | 58.3° |
| C17 | C12 | C02 | N03 | 106.6° | 135.2° |
| C17 | C12 | C02 | O01 | 73.2° | 44.9° |
| C12 | C17 | C16 | H171 | 120.6° | 120.0° |
| C12 | C17 | C16 | H172 | 120.5° | 119.9° |
| C17 | C12 | C13 | H131 | 69.1° | 63.6° |
| C17 | C12 | C13 | H132 | 170.8° | 176.4° |
| C12 | C17 | H171 | H172 | 118.4° | 120.1° |
| C12 | C17 | C16 | H161 | 159.3° | 61.7° |
| C12 | C17 | C16 | H162 | 82.8° | 178.4° |
| C04 | N03 | C02 | H031 | 180.0° | 179.9° |
| C04 | N03 | C02 | O01 | 179.4° | 179.4° |
| N03 | C04 | H042 | H041 | 120.8° | 121.6° |
| N15 | C16 | C17 | H161 | 121.1° | 120.0° |
| N15 | C16 | C17 | H162 | 121.1° | 120.0° |
| N15 | C16 | C17 | H171 | 158.8° | 178.3° |
| N15 | C16 | C17 | H172 | 82.3° | 61.6° |
| C16 | N15 | C14 | H141 | 119.6° | 177.8° |
| C16 | N15 | C14 | H142 | 122.7° | 57.9° |
| N15 | C16 | H161 | H162 | 116.6° | 120.0° |
| C02 | N03 | C04 | H042 | 137.2° | 136.6° |
| C02 | N03 | C04 | H041 | 102.3° | 101.8° |
| O01 | C02 | N03 | H031 | 0.5° | 0.7° |
| C16 | C17 | H171 | H172 | 118.4° | 120.0° |
| C17 | C16 | H161 | H162 | 116.6° | 120.0° |
| C17 | C16 | N15 | H1 | 77.6° | 62.0° |
| H101 | C10 | C09 | H091 | 0.2° | 0.4° |
| H101 | C10 | C11 | H111 | 0.5° | 0.0° |
| H131 | C13 | C14 | H141 | 165.8° | 58.5° |
| H131 | C13 | C14 | H142 | 48.2° | 178.4° |
| H132 | C13 | C14 | H141 | 45.8° | 61.6° |
| H132 | C13 | C14 | H142 | 71.8° | 58.4° |
| H171 | C17 | C16 | H161 | 80.1° | 58.3° |
| H171 | C17 | C16 | H162 | 37.7° | 61.6° |
| H172 | C17 | C16 | H161 | 38.8° | 178.4° |
| H172 | C17 | C16 | H162 | 156.6° | 58.4° |
| H042 | C04 | N03 | H031 | 42.8° | 43.3° |
| H041 | C04 | N03 | H031 | 77.7° | 78.3° |
| H071 | C07 | C08 | H081 | 0.2° | 0.4° |
| H081 | C08 | C09 | H091 | 0.1° | 0.2° |
| H141 | C14 | N15 | H1 | 1.0° | 58.1° |
| H142 | C14 | N15 | H1 | 116.7° | 178.0° |
| H161 | C16 | N15 | H1 | 43.5° | 178.0° |
| H162 | C16 | N15 | H1 | 161.3° | 58.1° |
