A1ABX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.52Å | 1.53Å | |
| C04 | N05 | sing | 1.48Å | 1.45Å | |
| C03 | C17 | sing | 1.50Å | 1.54Å | |
| C03 | O02 | sing | 1.43Å | 1.41Å | |
| O10 | S09 | doub | 1.42Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N05 | S09 | sing | 1.67Å | 1.65Å | |
| N05 | C06 | sing | 1.46Å | 1.45Å | |
| C07 | O08 | sing | 1.43Å | 1.41Å | |
| C07 | C06 | sing | 1.53Å | 1.55Å | |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| C12 | S09 | sing | 1.77Å | 1.70Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| S09 | O11 | doub | 1.42Å | 1.42Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| O08 | H081 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | N05 | 109.9° | 109.1° |
| C04 | C03 | C17 | 111.7° | 114.1° |
| C04 | C03 | O02 | 106.8° | 108.5° |
| C04 | C03 | H031 | 109.5° | 108.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C04 | N05 | S09 | 119.5° | 115.4° |
| C04 | N05 | C06 | 117.2° | 122.3° |
| N05 | C04 | H042 | 109.3° | 109.6° |
| N05 | C04 | H041 | 109.3° | 109.5° |
| C17 | C03 | O02 | 108.1° | 108.5° |
| C03 | C17 | C16 | 117.4° | 117.4° |
| C03 | C17 | C12 | 120.9° | 124.0° |
| C17 | C03 | H031 | 109.4° | 108.6° |
| C03 | O02 | C01 | 114.8° | 114.0° |
| O02 | C03 | H031 | 111.3° | 108.5° |
| O10 | S09 | N05 | 104.8° | 106.8° |
| O10 | S09 | C12 | 111.8° | 106.8° |
| O10 | S09 | O11 | 116.8° | 123.5° |
| C17 | C16 | C15 | 119.3° | 120.8° |
| C16 | C17 | C12 | 121.7° | 118.7° |
| C17 | C16 | H161 | 120.3° | 119.6° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | H151 | 119.9° | 119.9° |
| C15 | C16 | H161 | 120.3° | 119.6° |
| C17 | C12 | S09 | 126.9° | 120.5° |
| C17 | C12 | C13 | 117.0° | 120.7° |
| C15 | C14 | C13 | 119.9° | 119.5° |
| C14 | C15 | H151 | 119.8° | 120.0° |
| C15 | C14 | H141 | 120.0° | 120.3° |
| S09 | N05 | C06 | 123.2° | 122.3° |
| N05 | S09 | C12 | 99.6° | 104.8° |
| N05 | S09 | O11 | 112.7° | 106.8° |
| N05 | C06 | C07 | 112.0° | 109.5° |
| N05 | C06 | H061 | 108.8° | 109.5° |
| N05 | C06 | H062 | 108.9° | 109.5° |
| O08 | C07 | C06 | 105.5° | 109.5° |
| O08 | C07 | H072 | 110.5° | 109.4° |
| O08 | C07 | H071 | 110.5° | 109.5° |
| C07 | O08 | H081 | 109.5° | 114.0° |
| C07 | C06 | H061 | 108.8° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.5° |
| C06 | C07 | H072 | 110.5° | 109.5° |
| C06 | C07 | H071 | 110.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.4° |
| O02 | C01 | H011 | 109.4° | 109.5° |
| S09 | C12 | C13 | 116.0° | 118.8° |
| C12 | S09 | O11 | 109.7° | 106.8° |
| C12 | C13 | C14 | 121.8° | 120.3° |
| C12 | C13 | H131 | 119.1° | 119.9° |
| C14 | C13 | H131 | 119.1° | 119.8° |
| C13 | C14 | H141 | 120.1° | 120.3° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.6° |
| H061 | C06 | H062 | 109.4° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | N05 | H042 | 120.1° | 119.9° |
| C03 | C04 | N05 | H041 | 120.1° | 119.8° |
| C04 | C03 | C17 | O02 | 117.3° | 121.1° |
| C04 | C03 | C17 | H031 | 121.4° | 121.1° |
| C04 | C03 | O02 | H031 | 119.5° | 117.7° |
| C04 | C03 | C17 | C16 | 158.5° | 154.4° |
| C04 | C03 | C17 | C12 | 20.6° | 25.9° |
| C03 | C04 | N05 | S09 | 68.8° | 65.6° |
| C03 | C04 | N05 | C06 | 110.4° | 114.4° |
| C04 | C03 | O02 | C01 | 80.6° | 84.6° |
| C03 | C04 | H042 | H041 | 119.8° | 120.1° |
| N05 | C04 | C03 | C17 | 52.7° | 57.0° |
| N05 | C04 | C03 | O02 | 65.3° | 178.1° |
| C04 | N05 | S09 | O10 | 74.5° | 152.1° |
| C04 | N05 | S09 | C06 | 179.1° | 180.0° |
| C04 | N05 | C06 | C07 | 67.9° | 85.0° |
| C04 | N05 | S09 | C12 | 41.3° | 39.0° |
| C04 | N05 | S09 | O11 | 157.5° | 74.0° |
| N05 | C04 | C03 | H031 | 174.0° | 64.1° |
| N05 | C04 | H042 | H041 | 119.8° | 120.2° |
| C04 | N05 | C06 | H061 | 52.5° | 35.0° |
| C04 | N05 | C06 | H062 | 171.7° | 155.0° |
| C17 | C03 | O02 | H031 | 120.1° | 117.8° |
| C03 | C17 | C16 | C12 | 179.1° | 179.6° |
| C03 | C17 | C16 | C15 | 179.8° | 178.7° |
| C17 | C03 | O02 | C01 | 159.0° | 150.9° |
| C03 | C17 | C12 | S09 | 1.9° | 1.6° |
| C03 | C17 | C12 | C13 | 179.5° | 178.6° |
| C17 | C03 | C04 | H042 | 67.4° | 176.9° |
| C17 | C03 | C04 | H041 | 172.8° | 62.8° |
| C03 | C17 | C16 | H161 | 0.2° | 1.0° |
| O02 | C03 | C17 | C16 | 84.3° | 33.3° |
| O02 | C03 | C17 | C12 | 96.6° | 147.1° |
| C03 | O02 | C01 | H012 | 180.0° | 176.2° |
| C03 | O02 | C01 | H013 | 60.0° | 63.8° |
| C03 | O02 | C01 | H011 | 60.0° | 56.2° |
| O02 | C03 | C04 | H042 | 174.6° | 61.9° |
| O02 | C03 | C04 | H041 | 54.7° | 58.3° |
| O10 | S09 | C12 | C17 | 104.6° | 119.9° |
| O10 | S09 | N05 | C12 | 115.8° | 113.1° |
| O10 | S09 | N05 | O11 | 128.1° | 133.9° |
| O10 | S09 | N05 | C06 | 106.5° | 27.9° |
| O10 | S09 | C12 | O11 | 131.2° | 133.9° |
| O10 | S09 | C12 | C13 | 77.7° | 60.3° |
| C17 | C16 | C15 | H161 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.8° | 0.3° |
| C16 | C17 | C12 | S09 | 179.0° | 178.8° |
| C16 | C17 | C12 | C13 | 1.4° | 1.0° |
| C17 | C16 | C15 | H151 | 179.2° | 179.7° |
| C16 | C17 | C03 | H031 | 37.0° | 84.5° |
| C15 | C16 | C17 | C12 | 0.7° | 1.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.7° | 0.3° |
| C16 | C15 | C14 | H141 | 178.3° | 179.7° |
| C17 | C12 | S09 | N05 | 5.7° | 6.8° |
| C17 | C12 | S09 | C13 | 177.6° | 179.8° |
| C17 | C12 | C13 | C14 | 2.4° | 0.4° |
| C17 | C12 | S09 | O11 | 124.1° | 106.2° |
| C17 | C12 | C13 | H131 | 177.6° | 179.3° |
| C12 | C17 | C03 | H031 | 142.1° | 95.1° |
| C12 | C17 | C16 | H161 | 179.3° | 179.3° |
| C15 | C14 | C13 | C12 | 2.6° | 0.3° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | H131 | 177.4° | 180.0° |
| C14 | C15 | C16 | H161 | 179.2° | 180.0° |
| S09 | N05 | C06 | C07 | 113.0° | 95.0° |
| N05 | S09 | C12 | O11 | 118.4° | 113.1° |
| N05 | S09 | C12 | C13 | 171.9° | 173.4° |
| S09 | N05 | C04 | H042 | 51.3° | 174.4° |
| S09 | N05 | C04 | H041 | 171.2° | 54.2° |
| S09 | N05 | C06 | H061 | 126.6° | 145.0° |
| S09 | N05 | C06 | H062 | 7.4° | 25.0° |
| N05 | C06 | C07 | O08 | 120.8° | 65.0° |
| N05 | C06 | C07 | H061 | 120.4° | 120.0° |
| N05 | C06 | C07 | H062 | 120.4° | 120.0° |
| C06 | N05 | S09 | C12 | 137.8° | 141.0° |
| C06 | N05 | S09 | O11 | 21.6° | 106.0° |
| C06 | N05 | C04 | H042 | 129.5° | 5.6° |
| C06 | N05 | C04 | H041 | 9.7° | 125.8° |
| N05 | C06 | H061 | H062 | 118.8° | 120.0° |
| N05 | C06 | C07 | H072 | 1.4° | 175.0° |
| N05 | C06 | C07 | H071 | 119.8° | 55.0° |
| O08 | C07 | C06 | H072 | 119.4° | 120.0° |
| O08 | C07 | C06 | H071 | 119.4° | 120.0° |
| O08 | C07 | C06 | H061 | 0.4° | 175.0° |
| O08 | C07 | C06 | H062 | 118.8° | 55.0° |
| O08 | C07 | H072 | H071 | 121.8° | 120.0° |
| C07 | C06 | H061 | H062 | 118.8° | 120.0° |
| C06 | C07 | H072 | H071 | 121.9° | 120.1° |
| C06 | C07 | O08 | H081 | 180.0° | 180.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 119.9° | 120.0° |
| C01 | O02 | C03 | H031 | 38.9° | 33.1° |
| S09 | C12 | C13 | C14 | 179.7° | 179.4° |
| S09 | C12 | C13 | H131 | 0.3° | 0.9° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C13 | C12 | S09 | O11 | 53.5° | 73.6° |
| C12 | C13 | C14 | H141 | 177.4° | 179.8° |
| C13 | C14 | C15 | H151 | 178.3° | 179.6° |
| H131 | C13 | C14 | H141 | 2.6° | 0.0° |
| H151 | C15 | C14 | H141 | 1.7° | 0.3° |
| H151 | C15 | C16 | H161 | 0.8° | 0.0° |
| H012 | C01 | H013 | H011 | 120.1° | 120.0° |
| H031 | C03 | C04 | H042 | 54.0° | 55.8° |
| H031 | C03 | C04 | H041 | 65.9° | 176.0° |
| H061 | C06 | C07 | H072 | 119.0° | 55.0° |
| H061 | C06 | C07 | H071 | 119.8° | 65.0° |
| H062 | C06 | C07 | H072 | 121.8° | 65.0° |
| H062 | C06 | C07 | H071 | 0.6° | 175.0° |
| H072 | C07 | O08 | H081 | 60.6° | 60.0° |
| H071 | C07 | O08 | H081 | 60.6° | 60.0° |
