A1IAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | O01 | sing | 1.42Å | 1.35Å | |
| C03 | N02 | doub | 1.29Å | 1.32Å | |
| C04 | C03 | sing | 1.48Å | 1.54Å | |
| C05 | C04 | doub | 1.40Å | 1.42Å | Aromatic |
| O06 | C05 | sing | 1.36Å | 1.37Å | |
| C07 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.59Å | |
| N14 | C13 | sing | 1.46Å | 1.48Å | |
| C15 | N14 | sing | 1.39Å | 1.44Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| N18 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.42Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C23 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.57Å | |
| N25 | C09 | doub | 1.32Å | 1.37Å | Aromatic |
| C04 | N25 | sing | 1.33Å | 1.37Å | Aromatic |
| C15 | C20 | sing | 1.42Å | 1.46Å | Aromatic |
| C19 | C24 | sing | 1.41Å | 1.45Å | Aromatic |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O06 | H061 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C03 | 116.3° | 120.0° |
| N02 | O01 | H011 | 109.5° | 114.0° |
| N02 | C03 | C04 | 120.9° | 120.0° |
| N02 | C03 | H031 | 119.6° | 120.0° |
| C03 | C04 | C05 | 122.2° | 119.8° |
| C03 | C04 | N25 | 119.3° | 119.8° |
| C04 | C03 | H031 | 119.5° | 120.0° |
| C04 | C05 | O06 | 119.2° | 120.6° |
| C04 | C05 | C07 | 119.9° | 118.9° |
| C05 | C04 | N25 | 118.5° | 120.4° |
| O06 | C05 | C07 | 120.9° | 120.6° |
| C05 | O06 | H061 | 109.5° | 114.0° |
| C05 | C07 | C08 | 120.4° | 118.5° |
| C05 | C07 | H071 | 119.8° | 120.7° |
| C07 | C08 | C09 | 118.6° | 119.4° |
| C08 | C07 | H071 | 119.8° | 120.8° |
| C07 | C08 | H081 | 120.7° | 120.3° |
| C08 | C09 | C10 | 121.2° | 119.4° |
| C08 | C09 | N25 | 119.8° | 121.1° |
| C09 | C08 | H081 | 120.7° | 120.3° |
| C10 | C11 | C12 | 116.9° | 109.5° |
| C11 | C10 | C09 | 116.6° | 109.5° |
| C11 | C10 | H102 | 107.7° | 109.5° |
| C11 | C10 | H101 | 107.7° | 109.5° |
| C10 | C11 | H112 | 107.6° | 109.5° |
| C10 | C11 | H111 | 107.6° | 109.5° |
| C11 | C12 | C13 | 113.8° | 109.5° |
| C12 | C11 | H112 | 107.6° | 109.5° |
| C12 | C11 | H111 | 107.6° | 109.5° |
| C11 | C12 | H122 | 108.4° | 109.5° |
| C11 | C12 | H121 | 108.4° | 109.5° |
| C12 | C13 | N14 | 116.1° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.4° |
| C13 | C12 | H121 | 108.4° | 109.5° |
| C12 | C13 | H132 | 107.8° | 109.5° |
| C12 | C13 | H131 | 107.8° | 109.4° |
| C13 | N14 | C15 | 124.5° | 120.0° |
| N14 | C13 | H132 | 107.8° | 109.5° |
| N14 | C13 | H131 | 107.8° | 109.5° |
| C13 | N14 | H141 | 105.6° | 120.0° |
| N14 | C15 | C16 | 123.1° | 121.1° |
| N14 | C15 | C20 | 119.0° | 121.0° |
| C15 | N14 | H141 | 105.6° | 120.0° |
| C15 | C16 | C17 | 119.4° | 119.6° |
| C16 | C15 | C20 | 117.9° | 117.9° |
| C15 | C16 | H161 | 120.3° | 120.1° |
| C16 | C17 | N18 | 123.5° | 121.9° |
| C17 | C16 | H161 | 120.3° | 120.2° |
| C16 | C17 | H171 | 118.2° | 119.0° |
| C17 | N18 | C19 | 119.2° | 121.7° |
| N18 | C17 | H171 | 118.3° | 119.1° |
| N18 | C19 | C20 | 120.8° | 120.0° |
| N18 | C19 | C24 | 121.1° | 121.0° |
| C19 | C20 | C21 | 118.6° | 119.7° |
| C19 | C20 | C15 | 119.3° | 118.9° |
| C20 | C19 | C24 | 118.2° | 119.1° |
| C20 | C21 | C22 | 122.5° | 119.6° |
| C21 | C20 | C15 | 122.0° | 121.4° |
| C20 | C21 | H211 | 118.7° | 120.2° |
| C21 | C22 | C23 | 119.1° | 120.8° |
| C22 | C21 | H211 | 118.8° | 120.2° |
| C21 | C22 | H221 | 120.5° | 119.6° |
| C22 | C23 | C24 | 120.6° | 121.1° |
| C23 | C22 | H221 | 120.5° | 119.6° |
| C22 | C23 | H231 | 119.7° | 119.5° |
| C23 | C24 | C19 | 121.1° | 119.7° |
| C24 | C23 | H231 | 119.7° | 119.5° |
| C23 | C24 | H241 | 119.5° | 120.1° |
| C10 | C09 | N25 | 119.0° | 119.5° |
| C09 | C10 | H102 | 107.7° | 109.5° |
| C09 | C10 | H101 | 107.7° | 109.5° |
| C09 | N25 | C04 | 122.8° | 121.7° |
| C19 | C24 | H241 | 119.5° | 120.1° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | C04 | 0.1° | 0.2° |
| O01 | N02 | C03 | H031 | 179.8° | 179.9° |
| N02 | C03 | C04 | H031 | 180.0° | 179.7° |
| N02 | C03 | C04 | C05 | 61.3° | 179.7° |
| N02 | C03 | C04 | N25 | 119.2° | 0.0° |
| C03 | N02 | O01 | H011 | 180.0° | 180.0° |
| C03 | C04 | C05 | N25 | 179.6° | 179.7° |
| C03 | C04 | C05 | O06 | 0.2° | 0.1° |
| C03 | C04 | C05 | C07 | 179.7° | 180.0° |
| C03 | C04 | N25 | C09 | 179.8° | 179.7° |
| C04 | C05 | O06 | C07 | 179.9° | 179.9° |
| C04 | C05 | C07 | C08 | 0.0° | 0.1° |
| C05 | C04 | N25 | C09 | 0.2° | 0.6° |
| C05 | C04 | C03 | H031 | 118.7° | 0.0° |
| C04 | C05 | C07 | H071 | 180.0° | 180.0° |
| C04 | C05 | O06 | H061 | 180.0° | 90.0° |
| O06 | C05 | C07 | C08 | 179.9° | 180.0° |
| O06 | C05 | C04 | N25 | 179.8° | 179.7° |
| O06 | C05 | C07 | H071 | 0.1° | 0.1° |
| C05 | C07 | C08 | H071 | 180.0° | 179.9° |
| C05 | C07 | C08 | C09 | 0.0° | 0.1° |
| C07 | C05 | C04 | N25 | 0.1° | 0.4° |
| C05 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C05 | O06 | H061 | 0.1° | 90.1° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C09 | N25 | 0.1° | 0.3° |
| C08 | C09 | C10 | C11 | 128.3° | 125.0° |
| C08 | C09 | C10 | N25 | 179.9° | 179.7° |
| C08 | C09 | N25 | C04 | 0.2° | 0.6° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C09 | C10 | H102 | 110.7° | 115.0° |
| C08 | C09 | C10 | H101 | 7.2° | 5.0° |
| C10 | C11 | C12 | H112 | 121.1° | 120.0° |
| C10 | C11 | C12 | H111 | 121.1° | 120.0° |
| C10 | C11 | C12 | C13 | 70.3° | 180.0° |
| C11 | C10 | C09 | H102 | 121.0° | 120.0° |
| C11 | C10 | C09 | H101 | 121.0° | 120.0° |
| C11 | C10 | C09 | N25 | 51.9° | 54.7° |
| C11 | C10 | H102 | H101 | 116.8° | 120.0° |
| C10 | C11 | H112 | H111 | 116.6° | 120.0° |
| C10 | C11 | C12 | H122 | 169.1° | 60.0° |
| C10 | C11 | C12 | H121 | 50.4° | 60.0° |
| C11 | C12 | C13 | H122 | 120.6° | 120.0° |
| C11 | C12 | C13 | H121 | 120.6° | 120.0° |
| C11 | C12 | C13 | N14 | 118.2° | 180.0° |
| C12 | C11 | C10 | C09 | 98.3° | 180.0° |
| C12 | C11 | C10 | H102 | 140.6° | 60.0° |
| C12 | C11 | C10 | H101 | 22.7° | 60.0° |
| C12 | C11 | H112 | H111 | 116.6° | 120.0° |
| C11 | C12 | H122 | H121 | 118.0° | 120.0° |
| C11 | C12 | C13 | H132 | 2.7° | 60.0° |
| C11 | C12 | C13 | H131 | 120.8° | 60.0° |
| C12 | C13 | N14 | H132 | 121.0° | 120.0° |
| C12 | C13 | N14 | H131 | 121.0° | 120.0° |
| C12 | C13 | N14 | C15 | 88.6° | 180.0° |
| C13 | C12 | C11 | H112 | 50.8° | 60.0° |
| C13 | C12 | C11 | H111 | 168.7° | 60.0° |
| C13 | C12 | H122 | H121 | 118.0° | 119.9° |
| C12 | C13 | H132 | H131 | 117.0° | 120.0° |
| C12 | C13 | N14 | H141 | 33.4° | 0.1° |
| C13 | N14 | C15 | H141 | 122.0° | 179.9° |
| C13 | N14 | C15 | C16 | 2.2° | 0.3° |
| C13 | N14 | C15 | C20 | 177.4° | 180.0° |
| N14 | C13 | C12 | H122 | 121.1° | 60.0° |
| N14 | C13 | C12 | H121 | 2.4° | 59.9° |
| N14 | C13 | H132 | H131 | 117.0° | 120.0° |
| N14 | C15 | C16 | C20 | 179.7° | 179.7° |
| N14 | C15 | C16 | C17 | 179.8° | 180.0° |
| N14 | C15 | C20 | C19 | 179.8° | 180.0° |
| N14 | C15 | C20 | C21 | 0.3° | 0.0° |
| C15 | N14 | C13 | H132 | 150.4° | 60.0° |
| C15 | N14 | C13 | H131 | 32.4° | 60.0° |
| N14 | C15 | C16 | H161 | 0.2° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C20 | C21 | 180.0° | 179.7° |
| C15 | C16 | C17 | H171 | 180.0° | 180.0° |
| C16 | C15 | N14 | H141 | 124.2° | 179.7° |
| C16 | C17 | N18 | H171 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C17 | N18 | C19 | C20 | 0.1° | 0.3° |
| C17 | N18 | C19 | C24 | 179.9° | 179.8° |
| N18 | C17 | C16 | H161 | 180.0° | 180.0° |
| N18 | C19 | C20 | C24 | 180.0° | 180.0° |
| N18 | C19 | C20 | C21 | 179.9° | 180.0° |
| N18 | C19 | C24 | C23 | 180.0° | 180.0° |
| N18 | C19 | C20 | C15 | 0.0° | 0.0° |
| C19 | N18 | C17 | H171 | 179.9° | 179.7° |
| N18 | C19 | C24 | H241 | 0.0° | 0.0° |
| C19 | C20 | C21 | C15 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.0° |
| C19 | C20 | C21 | H211 | 179.9° | 179.9° |
| C20 | C19 | C24 | H241 | 179.9° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C24 | 0.0° | 0.0° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.0° |
| C22 | C21 | C20 | C15 | 179.9° | 180.0° |
| C21 | C22 | C23 | H231 | 179.7° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 0.2° | 0.0° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| C22 | C23 | C24 | H241 | 179.8° | 180.0° |
| C23 | C24 | C19 | H241 | 180.0° | 180.0° |
| C24 | C23 | C22 | H221 | 179.7° | 180.0° |
| C10 | C09 | N25 | C04 | 179.9° | 179.7° |
| C10 | C09 | C08 | H081 | 0.1° | 0.1° |
| C09 | C10 | H102 | H101 | 116.8° | 120.0° |
| C09 | C10 | C11 | H112 | 140.6° | 60.0° |
| C09 | C10 | C11 | H111 | 22.7° | 60.0° |
| N25 | C09 | C08 | H081 | 179.9° | 179.8° |
| N25 | C09 | C10 | H102 | 69.1° | 65.3° |
| N25 | C09 | C10 | H101 | 172.9° | 174.7° |
| N25 | C04 | C03 | H031 | 60.8° | 179.7° |
| C15 | C20 | C19 | C24 | 180.0° | 180.0° |
| C20 | C15 | C16 | H161 | 179.9° | 179.7° |
| C15 | C20 | C21 | H211 | 0.1° | 0.1° |
| C20 | C15 | N14 | H141 | 55.4° | 0.0° |
| C19 | C24 | C23 | H231 | 179.8° | 180.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.1° |
| H102 | C10 | C11 | H112 | 19.5° | NaN° |
| H102 | C10 | C11 | H111 | 98.3° | 60.0° |
| H101 | C10 | C11 | H112 | 98.4° | 60.0° |
| H101 | C10 | C11 | H111 | 143.8° | 180.0° |
| H112 | C11 | C12 | H122 | 69.8° | 180.0° |
| H112 | C11 | C12 | H121 | 171.5° | 60.0° |
| H111 | C11 | C12 | H122 | 48.1° | 60.0° |
| H111 | C11 | C12 | H121 | 70.7° | 180.0° |
| H122 | C12 | C13 | H132 | 117.9° | 180.0° |
| H122 | C12 | C13 | H131 | 0.2° | 60.1° |
| H121 | C12 | C13 | H132 | 123.4° | 60.0° |
| H121 | C12 | C13 | H131 | 118.6° | 180.0° |
| H132 | C13 | N14 | H141 | 87.5° | 120.0° |
| H131 | C13 | N14 | H141 | 154.4° | 119.9° |
| H161 | C16 | C17 | H171 | 0.0° | 0.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.0° |
| H221 | C22 | C23 | H231 | 0.3° | 0.0° |
| H231 | C23 | C24 | H241 | 0.2° | 0.0° |
