A1APO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.41Å | |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.31Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.44Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| N18 | C16 | sing | 1.39Å | 1.47Å | |
| N13 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| N19 | C12 | sing | 1.40Å | 1.46Å | |
| C20 | N19 | sing | 1.35Å | 1.46Å | |
| O21 | C20 | doub | 1.21Å | 1.19Å | |
| C22 | C20 | sing | 1.51Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.47Å | 1.54Å | |
| N26 | C25 | trip | 1.14Å | 1.14Å | |
| C2 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.38Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C6 | H61 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.5° | 120.9° |
| C1 | C2 | C7 | 122.1° | 120.8° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C3 | C4 | 118.6° | 119.3° |
| C3 | C2 | C7 | 119.4° | 118.3° |
| C2 | C3 | H31 | 120.7° | 120.3° |
| C3 | C4 | N5 | 121.3° | 121.0° |
| C3 | C4 | H41 | 119.4° | 119.5° |
| C4 | C3 | H31 | 120.7° | 120.3° |
| C4 | N5 | C6 | 121.0° | 121.9° |
| N5 | C4 | H41 | 119.3° | 119.5° |
| N5 | C6 | C7 | 122.0° | 120.6° |
| N5 | C6 | H61 | 119.0° | 119.7° |
| C6 | C7 | C8 | 119.3° | 120.6° |
| C6 | C7 | C2 | 117.7° | 118.9° |
| C7 | C6 | H61 | 119.0° | 119.7° |
| C7 | C8 | C9 | 121.1° | 119.6° |
| C8 | C7 | C2 | 123.0° | 120.5° |
| C7 | C8 | C17 | 119.4° | 119.7° |
| C8 | C9 | C10 | 120.0° | 119.6° |
| C9 | C8 | C17 | 119.5° | 120.7° |
| C8 | C9 | H91 | 120.0° | 120.2° |
| C9 | C10 | C11 | 121.2° | 121.9° |
| C9 | C10 | C15 | 120.2° | 119.8° |
| C10 | C9 | H91 | 120.0° | 120.2° |
| C10 | C11 | C12 | 118.5° | 118.5° |
| C11 | C10 | C15 | 118.7° | 118.3° |
| C10 | C11 | H111 | 120.8° | 120.7° |
| C11 | C12 | N13 | 121.5° | 121.5° |
| C11 | C12 | N19 | 121.9° | 119.3° |
| C12 | C11 | H111 | 120.7° | 120.7° |
| N13 | C14 | C15 | 120.2° | 120.2° |
| C14 | N13 | C12 | 121.5° | 122.7° |
| N13 | C14 | H141 | 119.9° | 119.9° |
| C14 | C15 | C16 | 120.4° | 121.7° |
| C14 | C15 | C10 | 119.6° | 118.8° |
| C15 | C14 | H141 | 119.9° | 119.9° |
| C15 | C16 | C17 | 119.6° | 119.6° |
| C15 | C16 | N18 | 120.3° | 120.2° |
| C16 | C15 | C10 | 120.0° | 119.5° |
| C17 | C16 | N18 | 120.1° | 120.2° |
| C16 | C17 | C8 | 120.8° | 120.8° |
| C16 | C17 | H171 | 119.6° | 119.7° |
| C16 | N18 | H182 | 109.5° | 120.0° |
| C16 | N18 | H181 | 109.4° | 120.0° |
| N13 | C12 | N19 | 116.6° | 119.2° |
| C12 | N19 | C20 | 124.4° | 120.0° |
| C12 | N19 | H191 | 117.8° | 120.0° |
| N19 | C20 | O21 | 122.2° | 120.0° |
| N19 | C20 | C22 | 117.2° | 120.0° |
| C20 | N19 | H191 | 117.8° | 120.0° |
| O21 | C20 | C22 | 120.6° | 120.0° |
| C20 | C22 | C23 | 117.8° | 117.5° |
| C20 | C22 | C24 | 114.8° | 117.5° |
| C20 | C22 | H221 | 117.2° | 115.6° |
| C22 | C23 | C24 | 60.4° | 60.0° |
| C23 | C22 | C24 | 59.8° | 60.0° |
| C23 | C22 | H221 | 117.4° | 117.5° |
| C22 | C23 | H231 | 119.9° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C23 | C24 | C25 | 118.0° | 117.4° |
| C23 | C24 | C22 | 59.8° | 60.0° |
| C23 | C24 | H241 | 117.3° | 117.5° |
| C24 | C23 | H231 | 119.9° | 117.6° |
| C24 | C23 | H232 | 119.9° | 117.5° |
| C24 | C25 | N26 | 178.9° | 180.0° |
| C25 | C24 | C22 | 114.7° | 117.5° |
| C25 | C24 | H241 | 117.3° | 115.6° |
| C8 | C17 | H171 | 119.6° | 119.6° |
| C24 | C22 | H221 | 117.3° | 117.5° |
| C22 | C24 | H241 | 117.2° | 117.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.5° | 115.5° |
| H182 | N18 | H181 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.5° | 179.6° |
| C1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C7 | C8 | 0.4° | 0.1° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.1° |
| C2 | C1 | H13 | H12 | 119.9° | 120.0° |
| C1 | C2 | C3 | H31 | 0.2° | 0.1° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 0.4° | 0.2° |
| C3 | C2 | C7 | C6 | 0.8° | 0.4° |
| C3 | C2 | C7 | C8 | 179.9° | 179.8° |
| C2 | C3 | C4 | H41 | 179.6° | 180.0° |
| C3 | C2 | C1 | H11 | 89.8° | 90.4° |
| C3 | C2 | C1 | H13 | 150.2° | 29.6° |
| C3 | C2 | C1 | H12 | 30.2° | 149.6° |
| C3 | C4 | N5 | H41 | 180.0° | 179.8° |
| C3 | C4 | N5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | C7 | 0.6° | 0.4° |
| C4 | N5 | C6 | C7 | 0.4° | 0.1° |
| C4 | N5 | C6 | H61 | 179.6° | 180.0° |
| N5 | C4 | C3 | H31 | 179.6° | 179.8° |
| N5 | C6 | C7 | H61 | 180.0° | 179.9° |
| N5 | C6 | C7 | C8 | 180.0° | 180.0° |
| N5 | C6 | C7 | C2 | 0.7° | 0.1° |
| C6 | N5 | C4 | H41 | 179.8° | 179.7° |
| C6 | C7 | C8 | C2 | 179.3° | 179.8° |
| C6 | C7 | C8 | C9 | 126.7° | 50.2° |
| C6 | C7 | C8 | C17 | 51.8° | 130.0° |
| C7 | C8 | C9 | C17 | 178.5° | 179.8° |
| C7 | C8 | C9 | C10 | 179.7° | 180.0° |
| C7 | C8 | C17 | C16 | 179.5° | 180.0° |
| C8 | C7 | C6 | H61 | 0.0° | 0.1° |
| C7 | C8 | C17 | H171 | 0.5° | 0.1° |
| C7 | C8 | C9 | H91 | 0.3° | 0.1° |
| C8 | C9 | C10 | H91 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | C8 | C17 | C16 | 0.9° | 0.3° |
| C9 | C8 | C7 | C2 | 54.0° | 129.9° |
| C8 | C9 | C10 | C15 | 0.9° | 0.0° |
| C9 | C8 | C17 | H171 | 179.0° | 179.7° |
| C9 | C10 | C11 | C15 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C15 | C14 | 180.0° | 180.0° |
| C9 | C10 | C15 | C16 | 0.3° | 0.3° |
| C10 | C9 | C8 | C17 | 1.2° | 0.3° |
| C9 | C10 | C11 | H111 | 0.5° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | C16 | 179.9° | 179.7° |
| C10 | C11 | C12 | N13 | 1.0° | 0.0° |
| C10 | C11 | C12 | N19 | 179.4° | 180.0° |
| C11 | C10 | C9 | H91 | 0.7° | 0.0° |
| C11 | C12 | N13 | C14 | 0.8° | 0.1° |
| C11 | C12 | N13 | N19 | 178.5° | 179.9° |
| C11 | C12 | N19 | C20 | 11.9° | 174.9° |
| C12 | C11 | C10 | C15 | 0.7° | 0.0° |
| C11 | C12 | N19 | H191 | 168.1° | 5.1° |
| N13 | C14 | C15 | H141 | 180.0° | 180.0° |
| N13 | C14 | C15 | C16 | 179.7° | 179.7° |
| C14 | N13 | C12 | N19 | 179.2° | 180.0° |
| N13 | C14 | C15 | C10 | 0.0° | 0.0° |
| C14 | C15 | C16 | C10 | 179.7° | 179.8° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C16 | N18 | 0.3° | 0.1° |
| C15 | C14 | N13 | C12 | 0.3° | 0.1° |
| C15 | C16 | C17 | N18 | 180.0° | 180.0° |
| C15 | C16 | C17 | C8 | 0.3° | 0.0° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| C16 | C15 | C14 | H141 | 0.3° | 0.3° |
| C15 | C16 | N18 | H182 | 180.0° | 180.0° |
| C15 | C16 | N18 | H181 | 60.0° | 0.0° |
| C16 | C17 | C8 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | C10 | 0.0° | 0.3° |
| C17 | C16 | N18 | H182 | 0.0° | 0.0° |
| C17 | C16 | N18 | H181 | 120.0° | 180.0° |
| N18 | C16 | C17 | C8 | 179.6° | 180.0° |
| N18 | C16 | C15 | C10 | 180.0° | 179.7° |
| N18 | C16 | C17 | H171 | 0.4° | 0.0° |
| C16 | N18 | H182 | H181 | 120.0° | 180.0° |
| N13 | C12 | N19 | C20 | 166.6° | 5.0° |
| N13 | C12 | C11 | H111 | 179.0° | 180.0° |
| C12 | N13 | C14 | H141 | 179.7° | 180.0° |
| N13 | C12 | N19 | H191 | 13.4° | 174.9° |
| C12 | N19 | C20 | H191 | 180.0° | 179.9° |
| C12 | N19 | C20 | O21 | 1.3° | 5.0° |
| C12 | N19 | C20 | C22 | 179.0° | 174.9° |
| N19 | C12 | C11 | H111 | 0.6° | 0.1° |
| N19 | C20 | O21 | C22 | 179.7° | 179.9° |
| N19 | C20 | C22 | C23 | 161.2° | 111.4° |
| N19 | C20 | C22 | C24 | 131.3° | 180.0° |
| N19 | C20 | C22 | H221 | 12.4° | 34.3° |
| O21 | C20 | C22 | C23 | 18.6° | 68.7° |
| O21 | C20 | C22 | C24 | 49.0° | 0.1° |
| O21 | C20 | C22 | H221 | 167.4° | 145.6° |
| O21 | C20 | N19 | H191 | 178.7° | 174.9° |
| C20 | C22 | C23 | C24 | 104.1° | 107.5° |
| C20 | C22 | C23 | H221 | 148.7° | 145.1° |
| C20 | C22 | C24 | C25 | 141.8° | 145.1° |
| C20 | C22 | C24 | H221 | 143.6° | 145.0° |
| C20 | C22 | C24 | H241 | 1.6° | 0.0° |
| C20 | C22 | C23 | H231 | 146.4° | 145.0° |
| C20 | C22 | C23 | H232 | 5.5° | 0.0° |
| C22 | C20 | N19 | H191 | 1.0° | 5.1° |
| C22 | C23 | C24 | H231 | 109.6° | 107.5° |
| C22 | C23 | C24 | H232 | 109.6° | 107.5° |
| C23 | C22 | C24 | C25 | 109.2° | 107.4° |
| C23 | C22 | C24 | H221 | 107.5° | 107.5° |
| C22 | C23 | C24 | H241 | 107.1° | 107.5° |
| C22 | C23 | H231 | H232 | 144.6° | 145.6° |
| C23 | C24 | C25 | H241 | 149.1° | 145.6° |
| C23 | C24 | C25 | N26 | 164.1° | 169.4° |
| C24 | C23 | H231 | H232 | 144.5° | 145.7° |
| C25 | C24 | C22 | H241 | 143.4° | 145.1° |
| C25 | C24 | C22 | H221 | 1.8° | 0.0° |
| C25 | C24 | C23 | H231 | 5.8° | 0.0° |
| C25 | C24 | C23 | H232 | 146.6° | 145.0° |
| N26 | C25 | C24 | C22 | 96.6° | 100.8° |
| N26 | C25 | C24 | H241 | 46.8° | 44.9° |
| C2 | C7 | C8 | C17 | 127.5° | 49.8° |
| C2 | C7 | C6 | H61 | 179.3° | 179.8° |
| C7 | C2 | C1 | H11 | 89.8° | 90.0° |
| C7 | C2 | C1 | H13 | 30.3° | 150.1° |
| C7 | C2 | C1 | H12 | 150.2° | 30.1° |
| C7 | C2 | C3 | H31 | 179.4° | 179.5° |
| C17 | C8 | C9 | H91 | 178.8° | 179.7° |
| C15 | C10 | C11 | H111 | 179.3° | 180.0° |
| C10 | C15 | C14 | H141 | 180.0° | 180.0° |
| C15 | C10 | C9 | H91 | 179.1° | 180.0° |
| H41 | C4 | C3 | H31 | 0.4° | 0.0° |
| H221 | C22 | C24 | H241 | 145.2° | 145.0° |
| H221 | C22 | C23 | H231 | 2.4° | 0.1° |
| H221 | C22 | C23 | H232 | 143.2° | 145.1° |
| H241 | C24 | C23 | H231 | 143.3° | 145.0° |
| H241 | C24 | C23 | H232 | 2.5° | 0.1° |
| H11 | C1 | H13 | H12 | 120.0° | 120.0° |
