A1IAD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.40Å | |
| C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C04 | N05 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | N05 | sing | 1.39Å | 1.47Å | |
| C06 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.55Å | |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.47Å | 1.39Å | |
| C12 | O13 | doub | 1.22Å | 1.19Å | |
| C12 | C14 | sing | 1.46Å | 1.55Å | |
| C15 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C15 | S23 | sing | 1.75Å | 1.76Å | Aromatic |
| C14 | C30 | sing | 1.46Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| C30 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| S23 | C24 | sing | 1.76Å | 1.75Å | Aromatic |
| C29 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | O27 | sing | 1.36Å | 1.40Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | 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 | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C04 | 111.6° | 109.5° |
| C03 | C02 | C01 | 110.1° | 109.5° |
| C03 | C02 | H021 | 107.7° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C07 | C08 | C09 | 119.1° | 120.4° |
| C08 | C07 | C06 | 121.3° | 120.0° |
| C08 | C07 | H071 | 119.4° | 120.0° |
| C07 | C08 | H081 | 120.5° | 119.7° |
| C08 | C09 | C10 | 120.6° | 120.4° |
| C09 | C08 | H081 | 120.4° | 119.8° |
| C08 | C09 | H091 | 119.7° | 119.8° |
| O20 | C19 | C18 | 120.6° | 119.9° |
| O20 | C19 | C21 | 118.9° | 119.9° |
| C19 | O20 | H201 | 109.5° | 114.0° |
| C07 | C06 | N05 | 115.8° | 120.2° |
| C07 | C06 | C11 | 120.0° | 119.6° |
| C06 | C07 | H071 | 119.3° | 120.0° |
| C09 | C10 | C11 | 121.4° | 119.9° |
| C09 | C10 | H101 | 119.3° | 120.1° |
| C10 | C09 | H091 | 119.7° | 119.8° |
| C04 | C02 | C01 | 111.6° | 109.5° |
| C02 | C04 | N05 | 113.8° | 109.4° |
| C04 | C02 | H021 | 107.8° | 109.4° |
| C02 | C04 | H041 | 108.4° | 109.5° |
| C02 | C04 | H042 | 108.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.8° | 109.5° |
| C04 | N05 | C06 | 121.1° | 120.0° |
| N05 | C04 | H041 | 108.4° | 109.5° |
| N05 | C04 | H042 | 108.4° | 109.5° |
| C04 | N05 | H051 | 106.5° | 120.0° |
| C18 | C19 | C21 | 120.4° | 120.2° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C19 | C21 | C22 | 119.8° | 120.1° |
| C19 | C21 | H211 | 120.1° | 120.0° |
| C18 | C17 | C16 | 119.5° | 119.9° |
| C18 | C17 | H171 | 120.3° | 120.1° |
| C17 | C18 | H181 | 120.2° | 120.0° |
| N05 | C06 | C11 | 124.2° | 120.2° |
| C06 | N05 | H051 | 106.5° | 120.0° |
| C06 | C11 | C10 | 117.6° | 119.6° |
| C06 | C11 | C12 | 125.3° | 120.2° |
| C10 | C11 | C12 | 117.1° | 120.2° |
| C11 | C10 | H101 | 119.3° | 120.0° |
| C21 | C22 | C16 | 120.9° | 119.9° |
| C22 | C21 | H211 | 120.1° | 119.9° |
| C21 | C22 | H221 | 119.6° | 120.0° |
| C11 | C12 | O13 | 121.0° | 120.0° |
| C11 | C12 | C14 | 125.3° | 120.0° |
| C17 | C16 | C22 | 119.8° | 119.8° |
| C17 | C16 | C15 | 125.2° | 120.1° |
| C16 | C17 | H171 | 120.2° | 120.0° |
| C22 | C16 | C15 | 115.1° | 120.1° |
| C16 | C22 | H221 | 119.6° | 120.1° |
| C16 | C15 | C14 | 129.7° | 124.6° |
| C16 | C15 | S23 | 123.1° | 124.5° |
| O13 | C12 | C14 | 113.7° | 120.0° |
| C12 | C14 | C15 | 128.1° | 123.1° |
| C12 | C14 | C30 | 117.6° | 123.1° |
| C14 | C15 | S23 | 107.2° | 110.9° |
| C15 | C14 | C30 | 114.2° | 113.7° |
| C15 | S23 | C24 | 95.3° | 92.7° |
| C14 | C30 | C29 | 123.9° | 128.7° |
| C14 | C30 | C24 | 116.1° | 112.2° |
| C29 | C30 | C24 | 119.9° | 119.1° |
| C30 | C29 | C28 | 120.0° | 120.5° |
| C30 | C29 | H291 | 120.0° | 119.8° |
| C30 | C24 | S23 | 107.2° | 110.5° |
| C30 | C24 | C25 | 119.8° | 119.7° |
| S23 | C24 | C25 | 133.1° | 129.8° |
| C29 | C28 | C26 | 119.7° | 120.2° |
| C29 | C28 | H281 | 120.2° | 119.9° |
| C28 | C29 | H291 | 120.0° | 119.7° |
| C24 | C25 | C26 | 120.2° | 120.4° |
| C24 | C25 | H251 | 119.9° | 119.8° |
| C28 | C26 | C25 | 120.4° | 120.0° |
| C28 | C26 | O27 | 120.1° | 120.0° |
| C26 | C28 | H281 | 120.1° | 119.9° |
| C25 | C26 | O27 | 119.5° | 120.0° |
| C26 | C25 | H251 | 119.9° | 119.8° |
| C26 | O27 | H271 | 109.5° | 114.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H041 | C04 | H042 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C04 | C01 | 123.8° | 120.0° |
| C03 | C02 | C04 | H021 | 118.0° | 120.0° |
| C03 | C02 | C01 | H021 | 117.2° | 120.0° |
| C03 | C02 | C04 | N05 | 176.5° | 65.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 180.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H041 | 55.9° | 55.0° |
| C03 | C02 | C04 | H042 | 62.8° | 175.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.4° | 0.6° |
| C08 | C07 | C06 | N05 | 179.9° | 179.9° |
| C08 | C07 | C06 | C11 | 0.4° | 0.0° |
| C07 | C08 | C09 | H091 | 179.6° | 180.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.4° |
| C08 | C09 | C10 | C11 | 0.6° | 0.6° |
| C08 | C09 | C10 | H101 | 179.4° | 179.7° |
| C09 | C08 | C07 | H071 | 179.9° | 179.7° |
| O20 | C19 | C18 | C21 | 179.6° | 180.0° |
| O20 | C19 | C18 | C17 | 179.2° | 180.0° |
| O20 | C19 | C21 | C22 | 179.9° | 179.8° |
| O20 | C19 | C18 | H181 | 0.7° | 0.0° |
| O20 | C19 | C21 | H211 | 0.1° | 0.0° |
| C07 | C06 | N05 | C04 | 42.3° | 5.7° |
| C07 | C06 | N05 | C11 | 179.6° | 179.9° |
| C07 | C06 | C11 | C10 | 0.3° | 0.0° |
| C07 | C06 | C11 | C12 | 179.5° | 180.0° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C07 | C06 | N05 | H051 | 79.3° | 174.4° |
| C09 | C10 | C11 | C06 | 0.2° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C09 | C08 | H081 | 179.6° | 179.7° |
| C04 | C02 | C01 | H021 | 118.2° | 119.9° |
| C02 | C04 | N05 | H041 | 120.7° | 120.0° |
| C02 | C04 | N05 | H042 | 120.7° | 120.0° |
| C02 | C04 | N05 | C06 | 132.8° | 180.0° |
| C04 | C02 | C01 | H011 | 55.4° | 60.0° |
| C04 | C02 | C01 | H012 | 175.4° | 180.0° |
| C04 | C02 | C01 | H013 | 64.6° | 60.0° |
| C04 | C02 | C03 | H033 | 180.0° | 60.0° |
| C04 | C02 | C03 | H032 | 60.0° | 60.0° |
| C04 | C02 | C03 | H031 | 60.0° | 180.0° |
| C02 | C04 | H041 | H042 | 118.0° | 120.0° |
| C02 | C04 | N05 | H051 | 11.2° | 0.1° |
| C01 | C02 | C04 | N05 | 52.8° | 175.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 55.4° | 60.0° |
| C01 | C02 | C03 | H032 | 175.4° | 180.0° |
| C01 | C02 | C03 | H031 | 64.6° | 60.0° |
| C01 | C02 | C04 | H041 | 67.9° | 65.0° |
| C01 | C02 | C04 | H042 | 173.4° | 55.0° |
| C04 | N05 | C06 | H051 | 121.6° | 179.9° |
| C04 | N05 | C06 | C11 | 138.1° | 174.3° |
| N05 | C04 | C02 | H021 | 65.5° | 55.0° |
| N05 | C04 | H041 | H042 | 118.0° | 120.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C21 | C22 | 0.5° | 0.2° |
| C19 | C18 | C17 | C16 | 1.8° | 0.0° |
| C19 | C18 | C17 | H171 | 178.2° | 179.9° |
| C18 | C19 | C21 | H211 | 179.5° | 180.0° |
| C18 | C19 | O20 | H201 | 180.0° | 90.0° |
| C21 | C19 | C18 | C17 | 1.2° | 0.1° |
| C19 | C21 | C22 | H211 | 180.0° | 179.8° |
| C19 | C21 | C22 | C16 | 0.5° | 0.5° |
| C21 | C19 | C18 | H181 | 178.8° | 180.0° |
| C19 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C19 | O20 | H201 | 0.4° | 90.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C22 | 1.8° | 0.3° |
| C18 | C17 | C16 | C15 | 178.9° | 180.0° |
| N05 | C06 | C11 | C10 | 179.8° | 179.9° |
| N05 | C06 | C11 | C12 | 0.0° | 0.1° |
| C06 | N05 | C04 | H041 | 106.5° | 60.0° |
| C06 | N05 | C04 | H042 | 12.1° | 60.0° |
| N05 | C06 | C07 | H071 | 0.1° | 0.1° |
| C06 | C11 | C10 | C12 | 179.8° | 180.0° |
| C06 | C11 | C12 | O13 | 5.4° | 5.9° |
| C06 | C11 | C12 | C14 | 173.9° | 174.2° |
| C06 | C11 | C10 | H101 | 179.7° | 180.0° |
| C11 | C06 | C07 | H071 | 179.6° | 180.0° |
| C11 | C06 | N05 | H051 | 100.3° | 5.6° |
| C10 | C11 | C12 | O13 | 174.8° | 174.1° |
| C10 | C11 | C12 | C14 | 5.9° | 5.9° |
| C11 | C10 | C09 | H091 | 179.4° | 180.0° |
| C21 | C22 | C16 | C17 | 1.2° | 0.6° |
| C21 | C22 | C16 | H221 | 180.0° | 179.5° |
| C21 | C22 | C16 | C15 | 179.4° | 179.7° |
| C11 | C12 | O13 | C14 | 179.4° | 180.0° |
| C11 | C12 | C14 | C15 | 64.9° | 85.0° |
| C11 | C12 | C14 | C30 | 118.9° | 95.0° |
| C12 | C11 | C10 | H101 | 0.1° | 0.0° |
| C17 | C16 | C22 | C15 | 179.4° | 179.7° |
| C17 | C16 | C15 | C14 | 30.0° | 130.8° |
| C17 | C16 | C15 | S23 | 150.9° | 48.9° |
| C16 | C17 | C18 | H181 | 178.2° | 180.0° |
| C17 | C16 | C22 | H221 | 178.8° | 180.0° |
| C22 | C16 | C15 | C14 | 149.3° | 49.4° |
| C22 | C16 | C15 | S23 | 29.8° | 130.8° |
| C22 | C16 | C17 | H171 | 178.2° | 179.8° |
| C16 | C22 | C21 | H211 | 179.5° | 179.7° |
| C16 | C15 | C14 | C12 | 3.2° | 0.2° |
| C16 | C15 | C14 | S23 | 179.2° | 179.8° |
| C16 | C15 | C14 | C30 | 179.6° | 179.8° |
| C16 | C15 | S23 | C24 | 179.5° | 179.7° |
| C15 | C16 | C17 | H171 | 1.1° | 0.1° |
| C15 | C16 | C22 | H221 | 0.6° | 0.3° |
| O13 | C12 | C14 | C15 | 115.7° | 95.0° |
| O13 | C12 | C14 | C30 | 60.5° | 85.0° |
| C12 | C14 | C15 | C30 | 176.4° | 180.0° |
| C12 | C14 | C15 | S23 | 177.6° | 180.0° |
| C12 | C14 | C30 | C29 | 3.0° | 0.1° |
| C12 | C14 | C30 | C24 | 178.8° | 180.0° |
| C15 | C14 | C30 | C29 | 179.7° | 179.9° |
| C15 | C14 | C30 | C24 | 2.0° | 0.0° |
| C14 | C15 | S23 | C24 | 0.2° | 0.0° |
| S23 | C15 | C14 | C30 | 1.2° | 0.0° |
| C15 | S23 | C24 | C30 | 0.9° | 0.0° |
| C15 | S23 | C24 | C25 | 179.8° | 180.0° |
| C14 | C30 | C29 | C24 | 178.2° | 179.9° |
| C14 | C30 | C24 | S23 | 1.7° | 0.0° |
| C14 | C30 | C29 | C28 | 178.5° | 180.0° |
| C14 | C30 | C24 | C25 | 178.8° | 180.0° |
| C14 | C30 | C29 | H291 | 1.5° | 0.1° |
| C29 | C30 | C24 | S23 | 179.9° | 180.0° |
| C30 | C29 | C28 | H291 | 180.0° | 179.9° |
| C29 | C30 | C24 | C25 | 0.5° | 0.1° |
| C30 | C29 | C28 | C26 | 0.3° | 0.1° |
| C30 | C29 | C28 | H281 | 179.7° | 179.9° |
| C30 | C24 | S23 | C25 | 179.4° | 180.0° |
| C24 | C30 | C29 | C28 | 0.3° | 0.1° |
| C30 | C24 | C25 | C26 | 0.5° | 0.0° |
| C30 | C24 | C25 | H251 | 179.5° | 180.0° |
| C24 | C30 | C29 | H291 | 179.6° | 180.0° |
| S23 | C24 | C25 | C26 | 179.9° | 180.0° |
| S23 | C24 | C25 | H251 | 0.1° | 0.0° |
| C29 | C28 | C26 | H281 | 180.0° | 180.0° |
| C29 | C28 | C26 | C25 | 0.3° | 0.1° |
| C29 | C28 | C26 | O27 | 179.7° | 180.0° |
| C24 | C25 | C26 | C28 | 0.5° | 0.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | O27 | 179.9° | 180.0° |
| C28 | C26 | C25 | O27 | 179.4° | 180.0° |
| C28 | C26 | C25 | H251 | 179.5° | 180.0° |
| C26 | C28 | C29 | H291 | 179.7° | 180.0° |
| C28 | C26 | O27 | H271 | 180.0° | 90.0° |
| C25 | C26 | C28 | H281 | 179.6° | 180.0° |
| C25 | C26 | O27 | H271 | 0.6° | 90.0° |
| O27 | C26 | C25 | H251 | 0.1° | 0.0° |
| O27 | C26 | C28 | H281 | 0.2° | 0.0° |
| H101 | C10 | C09 | H091 | 0.6° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 62.8° | 179.9° |
| H012 | C01 | C02 | H021 | 57.2° | 60.0° |
| H013 | C01 | C02 | H021 | 177.2° | 60.0° |
| H021 | C02 | C03 | H033 | 61.9° | 179.9° |
| H021 | C02 | C03 | H032 | 58.1° | 59.9° |
| H021 | C02 | C03 | H031 | 178.1° | 60.0° |
| H021 | C02 | C04 | H041 | 173.9° | 175.0° |
| H021 | C02 | C04 | H042 | 55.2° | 65.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H041 | C04 | N05 | H051 | 131.8° | 120.1° |
| H042 | C04 | N05 | H051 | 109.5° | 119.9° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.4° | 0.3° |
| H171 | C17 | C18 | H181 | 1.8° | 0.0° |
| H211 | C21 | C22 | H221 | 0.5° | 0.2° |
| H281 | C28 | C29 | H291 | 0.3° | 0.0° |
