A1IAP
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 | 1.55Å | |
| S04 | C03 | sing | 1.81Å | 1.86Å | |
| C05 | S04 | sing | 1.81Å | 1.90Å | |
| C07 | C06 | sing | 1.53Å | 1.46Å | |
| C08 | C07 | sing | 1.50Å | 1.42Å | |
| C09 | C08 | doub | 1.32Å | 1.39Å | |
| N10 | C09 | sing | 1.39Å | 1.40Å | |
| C11 | N10 | sing | 1.46Å | 1.48Å | |
| C12 | N10 | sing | 1.39Å | 1.36Å | |
| C13 | C12 | doub | 1.32Å | 1.40Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C14 | C05 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.44Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C07 | C13 | sing | 1.50Å | 1.40Å | |
| C14 | C23 | sing | 1.41Å | 1.46Å | Aromatic |
| C18 | C23 | doub | 1.42Å | 1.41Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | 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 | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C07 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C01 | C02 | H021 | 108.2° | 109.4° |
| C01 | C02 | H022 | 108.2° | 109.5° |
| C02 | C03 | S04 | 114.4° | 109.5° |
| C03 | C02 | H021 | 108.2° | 109.5° |
| C03 | C02 | H022 | 108.2° | 109.6° |
| C02 | C03 | H031 | 108.2° | 109.5° |
| C02 | C03 | H032 | 108.2° | 109.5° |
| C03 | S04 | C05 | 111.9° | 103.0° |
| S04 | C03 | H031 | 108.2° | 109.4° |
| S04 | C03 | H032 | 108.2° | 109.5° |
| S04 | C05 | C06 | 102.6° | 109.5° |
| S04 | C05 | C14 | 110.3° | 109.5° |
| S04 | C05 | H051 | 107.9° | 109.5° |
| C06 | C07 | C08 | 122.3° | 109.2° |
| C07 | C06 | C05 | 117.8° | 109.5° |
| C06 | C07 | C13 | 121.3° | 109.2° |
| C07 | C06 | H062 | 107.4° | 109.4° |
| C07 | C06 | H061 | 107.4° | 109.5° |
| C06 | C07 | H1 | 90.3° | 109.1° |
| C07 | C08 | C09 | 121.0° | 121.7° |
| C08 | C07 | C13 | 116.4° | 111.1° |
| C07 | C08 | H081 | 119.5° | 119.1° |
| C08 | C07 | H1 | 90.3° | 109.2° |
| C08 | C09 | N10 | 120.4° | 120.6° |
| C09 | C08 | H081 | 119.5° | 119.2° |
| C08 | C09 | H091 | 119.8° | 119.7° |
| C09 | N10 | C11 | 120.7° | 120.2° |
| C09 | N10 | C12 | 119.7° | 119.6° |
| N10 | C09 | H091 | 119.8° | 119.7° |
| C11 | N10 | C12 | 119.5° | 120.1° |
| N10 | C11 | H113 | 109.5° | 109.5° |
| N10 | C11 | H111 | 109.5° | 109.4° |
| N10 | C11 | H112 | 109.5° | 109.5° |
| N10 | C12 | C13 | 120.4° | 120.6° |
| N10 | C12 | H121 | 119.8° | 119.7° |
| C12 | C13 | C07 | 122.0° | 121.7° |
| C12 | C13 | H131 | 119.0° | 119.2° |
| C13 | C12 | H121 | 119.8° | 119.7° |
| C06 | C05 | C14 | 110.8° | 109.4° |
| C06 | C05 | H051 | 112.1° | 109.5° |
| C05 | C06 | H062 | 107.3° | 109.5° |
| C05 | C06 | H061 | 107.4° | 109.5° |
| C05 | C14 | C15 | 122.1° | 120.2° |
| C05 | C14 | C23 | 121.3° | 120.2° |
| C14 | C05 | H051 | 112.6° | 109.4° |
| C14 | C15 | C16 | 122.0° | 121.0° |
| C15 | C14 | C23 | 116.5° | 119.7° |
| C14 | C15 | H151 | 119.0° | 119.5° |
| C15 | C16 | C17 | 121.3° | 121.0° |
| C16 | C15 | H151 | 119.0° | 119.5° |
| C15 | C16 | H161 | 119.4° | 119.5° |
| C16 | C17 | C18 | 119.3° | 119.6° |
| C17 | C16 | H161 | 119.3° | 119.5° |
| C16 | C17 | H171 | 120.4° | 120.2° |
| C17 | C18 | C19 | 118.3° | 121.3° |
| C17 | C18 | C23 | 119.7° | 119.4° |
| C18 | C17 | H171 | 120.3° | 120.2° |
| C18 | C19 | C20 | 118.8° | 119.7° |
| C19 | C18 | C23 | 122.0° | 119.3° |
| C18 | C19 | H191 | 120.6° | 120.2° |
| C19 | C20 | C21 | 119.8° | 121.0° |
| C20 | C19 | H191 | 120.6° | 120.2° |
| C19 | C20 | H201 | 120.1° | 119.5° |
| C20 | C21 | C22 | 121.3° | 121.0° |
| C20 | C21 | H211 | 119.3° | 119.5° |
| C21 | C20 | H201 | 120.1° | 119.5° |
| C21 | C22 | C23 | 121.2° | 119.6° |
| C21 | C22 | H221 | 119.4° | 120.2° |
| C22 | C21 | H211 | 119.3° | 119.5° |
| C22 | C23 | C14 | 122.0° | 121.3° |
| C22 | C23 | C18 | 116.9° | 119.4° |
| C23 | C22 | H221 | 119.4° | 120.2° |
| C07 | C13 | H131 | 119.0° | 119.1° |
| C13 | C07 | H1 | 90.4° | 109.1° |
| C14 | C23 | C18 | 121.1° | 119.3° |
| H113 | C11 | H111 | 109.4° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.4° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.7° | 120.0° |
| C01 | C02 | C03 | H022 | 120.7° | 120.0° |
| C01 | C02 | C03 | S04 | 50.5° | 180.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 117.7° | 119.9° |
| C01 | C02 | C03 | H031 | 70.2° | 60.0° |
| C01 | C02 | C03 | H032 | 171.2° | 59.9° |
| C02 | C03 | S04 | H031 | 120.7° | 120.0° |
| C02 | C03 | S04 | H032 | 120.7° | 120.1° |
| C02 | C03 | S04 | C05 | 178.8° | 174.8° |
| C03 | C02 | C01 | H012 | 180.0° | 179.9° |
| C03 | C02 | C01 | H011 | 60.0° | 59.9° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 117.7° | 120.1° |
| C02 | C03 | H031 | H032 | 117.8° | 120.0° |
| C03 | S04 | C05 | C06 | 50.9° | 67.2° |
| C03 | S04 | C05 | C14 | 67.1° | 172.8° |
| S04 | C03 | C02 | H021 | 171.2° | 60.0° |
| S04 | C03 | C02 | H022 | 70.2° | 59.9° |
| S04 | C03 | H031 | H032 | 117.8° | 120.0° |
| C03 | S04 | C05 | H051 | 169.5° | 52.9° |
| S04 | C05 | C06 | C07 | 156.8° | 62.2° |
| S04 | C05 | C06 | C14 | 117.7° | 120.0° |
| S04 | C05 | C06 | H051 | 115.5° | 120.1° |
| S04 | C05 | C14 | H051 | 120.6° | 120.0° |
| S04 | C05 | C14 | C15 | 102.6° | 18.0° |
| S04 | C05 | C14 | C23 | 75.4° | 162.0° |
| C05 | S04 | C03 | H031 | 60.5° | 54.9° |
| C05 | S04 | C03 | H032 | 58.0° | 65.1° |
| S04 | C05 | C06 | H062 | 82.0° | 177.8° |
| S04 | C05 | C06 | H061 | 35.6° | 57.8° |
| C06 | C07 | C08 | C13 | 178.8° | 120.4° |
| C06 | C07 | C08 | H1 | 90.6° | 119.2° |
| C06 | C07 | C08 | C09 | 179.4° | 104.3° |
| C06 | C07 | C13 | C12 | 179.4° | 104.3° |
| C07 | C06 | C05 | H062 | 121.2° | 120.0° |
| C07 | C06 | C05 | H061 | 121.2° | 120.0° |
| C07 | C06 | C05 | C14 | 85.5° | 57.7° |
| C06 | C07 | C13 | H1 | 90.6° | 119.1° |
| C06 | C07 | C13 | H131 | 0.6° | 76.0° |
| C07 | C06 | C05 | H051 | 41.4° | 177.7° |
| C07 | C06 | H062 | H061 | 116.2° | 120.0° |
| C06 | C07 | C08 | H081 | 0.7° | 75.7° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 0.5° | 0.0° |
| C08 | C07 | C13 | C12 | 0.6° | 16.2° |
| C08 | C07 | C06 | C05 | 162.6° | 78.0° |
| C08 | C07 | C13 | H1 | 90.6° | 120.4° |
| C08 | C07 | C13 | H131 | 179.5° | 163.6° |
| C08 | C07 | C06 | H062 | 76.2° | 42.0° |
| C08 | C07 | C06 | H061 | 41.4° | 161.9° |
| C07 | C08 | C09 | H091 | 179.5° | 179.7° |
| C08 | C09 | N10 | H091 | 180.0° | 179.7° |
| C08 | C09 | N10 | C11 | 178.9° | 162.4° |
| C08 | C09 | N10 | C12 | 0.5° | 18.2° |
| C09 | C08 | C07 | C13 | 0.5° | 16.2° |
| C09 | C08 | C07 | H1 | 90.1° | 136.5° |
| C09 | N10 | C11 | C12 | 178.5° | 179.4° |
| C09 | N10 | C12 | C13 | 0.5° | 18.1° |
| C09 | N10 | C12 | H121 | 179.5° | 161.9° |
| C09 | N10 | C11 | H113 | 180.0° | 89.4° |
| C09 | N10 | C11 | H111 | 60.0° | 30.6° |
| C09 | N10 | C11 | H112 | 60.0° | 150.5° |
| N10 | C09 | C08 | H081 | 179.5° | 179.9° |
| C11 | N10 | C12 | C13 | 179.0° | 162.4° |
| C11 | N10 | C12 | H121 | 1.1° | 17.5° |
| N10 | C11 | H113 | H111 | 120.0° | 120.0° |
| N10 | C11 | H113 | H112 | 120.0° | 120.0° |
| N10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | N10 | C09 | H091 | 1.1° | 17.3° |
| N10 | C12 | C13 | H121 | 180.0° | 180.0° |
| N10 | C12 | C13 | C07 | 0.6° | 0.1° |
| N10 | C12 | C13 | H131 | 179.5° | 179.7° |
| C12 | N10 | C11 | H113 | 1.5° | 90.0° |
| C12 | N10 | C11 | H111 | 118.5° | 150.0° |
| C12 | N10 | C11 | H112 | 121.5° | 30.0° |
| C12 | N10 | C09 | H091 | 179.5° | 162.1° |
| C12 | C13 | C07 | H131 | 180.0° | 179.8° |
| C12 | C13 | C07 | H1 | 90.0° | 136.6° |
| C06 | C05 | C14 | H051 | 126.5° | 120.0° |
| C06 | C05 | C14 | C15 | 10.3° | 102.0° |
| C05 | C06 | C07 | C13 | 18.6° | 160.4° |
| C06 | C05 | C14 | C23 | 171.7° | 78.0° |
| C05 | C06 | H062 | H061 | 116.2° | 120.0° |
| C05 | C06 | C07 | H1 | 72.0° | 41.2° |
| C05 | C14 | C15 | C23 | 178.1° | 179.9° |
| C05 | C14 | C15 | C16 | 178.8° | 180.0° |
| C05 | C14 | C23 | C22 | 1.6° | 0.1° |
| C05 | C14 | C23 | C18 | 179.5° | 179.8° |
| C14 | C05 | C06 | H062 | 35.7° | 62.2° |
| C14 | C05 | C06 | H061 | 153.3° | 177.8° |
| C05 | C14 | C15 | H151 | 1.2° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C23 | C22 | 179.8° | 180.0° |
| C15 | C14 | C23 | C18 | 1.4° | 0.3° |
| C15 | C14 | C05 | H051 | 136.8° | 138.0° |
| C14 | C15 | C16 | H161 | 179.7° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.2° |
| C16 | C15 | C14 | C23 | 0.7° | 0.1° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 178.6° | 180.0° |
| C16 | C17 | C18 | C23 | 0.1° | 0.4° |
| C17 | C16 | C15 | H151 | 179.7° | 179.9° |
| C17 | C18 | C19 | C23 | 178.5° | 179.6° |
| C17 | C18 | C19 | C20 | 179.4° | 179.6° |
| C17 | C18 | C23 | C22 | 180.0° | 179.8° |
| C17 | C18 | C23 | C14 | 1.1° | 0.5° |
| C18 | C17 | C16 | H161 | 179.5° | 179.7° |
| C17 | C18 | C19 | H191 | 0.6° | 0.0° |
| C18 | C19 | C20 | H191 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 1.3° | 0.1° |
| C19 | C18 | C23 | C22 | 1.5° | 0.2° |
| C19 | C18 | C23 | C14 | 179.6° | 180.0° |
| C19 | C18 | C17 | H171 | 1.4° | 0.3° |
| C18 | C19 | C20 | H201 | 178.7° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C20 | C19 | C18 | C23 | 2.1° | 0.0° |
| C19 | C20 | C21 | H211 | 179.9° | 179.8° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C20 | C21 | C22 | H221 | 179.5° | 179.9° |
| C21 | C20 | C19 | H191 | 178.6° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C14 | 179.1° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.2° |
| C22 | C21 | C20 | H201 | 179.9° | 180.0° |
| C22 | C23 | C14 | C18 | 178.8° | 179.7° |
| C23 | C22 | C21 | H211 | 179.5° | 180.0° |
| C07 | C13 | C12 | H121 | 179.5° | 179.9° |
| C13 | C07 | C06 | H062 | 102.5° | 79.7° |
| C13 | C07 | C06 | H061 | 139.8° | 40.3° |
| C13 | C07 | C08 | H081 | 179.5° | 163.8° |
| C14 | C23 | C22 | H221 | 0.9° | 0.0° |
| C23 | C14 | C05 | H051 | 45.1° | 42.0° |
| C23 | C14 | C15 | H151 | 179.3° | 180.0° |
| C18 | C23 | C22 | H221 | 179.8° | 179.8° |
| C23 | C18 | C17 | H171 | 179.9° | 179.8° |
| C23 | C18 | C19 | H191 | 177.8° | 179.6° |
| H131 | C13 | C12 | H121 | 0.5° | 0.4° |
| H131 | C13 | C07 | H1 | 90.0° | 43.2° |
| H221 | C22 | C21 | H211 | 0.5° | 0.0° |
| H113 | C11 | H111 | H112 | 120.0° | 120.1° |
| H211 | C21 | C20 | H201 | 0.1° | 0.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.1° |
| H012 | C01 | C02 | H021 | 59.3° | 60.0° |
| H012 | C01 | C02 | H022 | 59.3° | 60.0° |
| H011 | C01 | C02 | H021 | 60.7° | 60.0° |
| H011 | C01 | C02 | H022 | 179.3° | 180.0° |
| H013 | C01 | C02 | H021 | 179.3° | 180.0° |
| H013 | C01 | C02 | H022 | 60.7° | 60.1° |
| H021 | C02 | C03 | H031 | 50.5° | NaN° |
| H021 | C02 | C03 | H032 | 68.0° | 60.0° |
| H022 | C02 | C03 | H031 | 169.1° | 60.0° |
| H022 | C02 | C03 | H032 | 50.5° | 180.0° |
| H051 | C05 | C06 | H062 | 162.5° | 57.7° |
| H051 | C05 | C06 | H061 | 79.9° | 62.3° |
| H062 | C06 | C07 | H1 | 166.8° | 161.2° |
| H061 | C06 | C07 | H1 | 49.2° | 78.8° |
| H081 | C08 | C09 | H091 | 0.5° | 0.4° |
| H081 | C08 | C07 | H1 | 89.9° | 43.5° |
| H151 | C15 | C16 | H161 | 0.3° | 0.0° |
| H161 | C16 | C17 | H171 | 0.5° | 0.1° |
| H191 | C19 | C20 | H201 | 1.4° | 0.4° |
