A1BPG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.42Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| O | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 120.3° | 120.0° |
| C | C1 | C6 | 122.0° | 120.0° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.4° | 120.1° |
| C2 | C1 | C6 | 117.6° | 120.0° |
| C1 | C2 | H4 | 119.3° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C3 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | H6 | 119.9° | 120.0° |
| C4 | C5 | H7 | 120.0° | 120.1° |
| C5 | C6 | C1 | 120.6° | 119.8° |
| C5 | C6 | N | 119.8° | 120.1° |
| C6 | C5 | H7 | 120.0° | 120.0° |
| C1 | C6 | N | 119.6° | 120.1° |
| C6 | N | C7 | 125.0° | 120.0° |
| C6 | N | H8 | 117.5° | 120.0° |
| N | C7 | O | 122.3° | 120.0° |
| N | C7 | N1 | 116.2° | 120.0° |
| C7 | N | H8 | 117.5° | 120.0° |
| O | C7 | N1 | 121.6° | 120.0° |
| C7 | N1 | C8 | 127.1° | 120.6° |
| C7 | N1 | C13 | 119.6° | 120.6° |
| N1 | C8 | C9 | 110.9° | 108.8° |
| C8 | N1 | C13 | 113.2° | 118.8° |
| N1 | C8 | H10 | 109.1° | 109.6° |
| N1 | C8 | H9 | 109.1° | 109.6° |
| C8 | C9 | C10 | 111.1° | 109.3° |
| C9 | C8 | H10 | 109.1° | 109.6° |
| C9 | C8 | H9 | 109.1° | 109.6° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.1° | 109.5° |
| C9 | C10 | C11 | 111.6° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.4° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C10 | C11 | C13 | 106.6° | 109.3° |
| C11 | C10 | H13 | 108.9° | 109.4° |
| C11 | C10 | H14 | 108.9° | 109.5° |
| C10 | C11 | H | 109.2° | 109.5° |
| C11 | C12 | N2 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.1° | 120.0° |
| C12 | C11 | C13 | 110.8° | 109.5° |
| C12 | C11 | H | 109.5° | 109.5° |
| N2 | C12 | O1 | 122.8° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 109.7° | 108.8° |
| C11 | C13 | H17 | 109.4° | 109.6° |
| C11 | C13 | H18 | 109.4° | 109.6° |
| C13 | C11 | H | 109.3° | 109.5° |
| N1 | C13 | H17 | 109.4° | 109.6° |
| N1 | C13 | H18 | 109.4° | 109.6° |
| H10 | C8 | H9 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 119.9° | 120.0° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 175.3° | 179.8° |
| C | C1 | C2 | C3 | 173.2° | 180.0° |
| C | C1 | C6 | C5 | 173.0° | 179.8° |
| C | C1 | C6 | N | 8.0° | 0.2° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 6.8° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C2 | C1 | C6 | C5 | 2.3° | 0.0° |
| C2 | C1 | C6 | N | 176.7° | 179.9° |
| C2 | C1 | C | H2 | 92.4° | 90.1° |
| C2 | C1 | C | H3 | 147.6° | 150.0° |
| C2 | C1 | C | H1 | 27.6° | 30.0° |
| C1 | C2 | C3 | H5 | 179.3° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C3 | C2 | C1 | C6 | 2.1° | 0.2° |
| C2 | C3 | C4 | H6 | 179.3° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C3 | C4 | C5 | H7 | 179.4° | 179.8° |
| C4 | C3 | C2 | H4 | 179.3° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.9° | 0.0° |
| C4 | C5 | C6 | N | 178.1° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C5 | C6 | C1 | N | 179.0° | 180.0° |
| C5 | C6 | N | C7 | 104.2° | 18.6° |
| C6 | C5 | C4 | H6 | 179.4° | 180.0° |
| C5 | C6 | N | H8 | 75.9° | 161.5° |
| C1 | C6 | N | C7 | 74.9° | 161.4° |
| C1 | C6 | C5 | H7 | 179.0° | 180.0° |
| C1 | C6 | N | H8 | 105.1° | 18.5° |
| C6 | C1 | C | H2 | 92.5° | 89.8° |
| C6 | C1 | C | H3 | 27.5° | 30.2° |
| C6 | C1 | C | H1 | 147.5° | 150.2° |
| C6 | C1 | C2 | H4 | 177.9° | 180.0° |
| C6 | N | C7 | H8 | 180.0° | 179.9° |
| C6 | N | C7 | O | 0.2° | 4.7° |
| C6 | N | C7 | N1 | 179.7° | 175.3° |
| N | C6 | C5 | H7 | 2.0° | 0.0° |
| N | C7 | O | N1 | 179.9° | 180.0° |
| N | C7 | N1 | C8 | 4.1° | 174.8° |
| N | C7 | N1 | C13 | 177.7° | 5.5° |
| O | C7 | N1 | C8 | 176.0° | 5.1° |
| O | C7 | N1 | C13 | 2.2° | 174.6° |
| O | C7 | N | H8 | 179.8° | 175.2° |
| C7 | N1 | C8 | C13 | 178.3° | 179.7° |
| C7 | N1 | C8 | C9 | 126.0° | 126.1° |
| C7 | N1 | C13 | C11 | 119.2° | 126.1° |
| C7 | N1 | C8 | H10 | 113.8° | 114.1° |
| C7 | N1 | C8 | H9 | 5.8° | 6.3° |
| C7 | N1 | C13 | H17 | 120.8° | 6.3° |
| C7 | N1 | C13 | H18 | 0.8° | 114.1° |
| N1 | C7 | N | H8 | 0.3° | 4.8° |
| N1 | C8 | C9 | H10 | 120.3° | 119.8° |
| N1 | C8 | C9 | H9 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 50.3° | 54.6° |
| C8 | N1 | C13 | C11 | 62.3° | 53.6° |
| N1 | C8 | H10 | H9 | 119.3° | 120.4° |
| C8 | N1 | C13 | H17 | 57.7° | 173.4° |
| C8 | N1 | C13 | H18 | 177.6° | 66.2° |
| N1 | C8 | C9 | H11 | 170.6° | 174.6° |
| N1 | C8 | C9 | H12 | 69.9° | 65.4° |
| C8 | C9 | C10 | H11 | 120.3° | 120.0° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 53.8° | 61.4° |
| C9 | C8 | N1 | C13 | 55.7° | 53.6° |
| C9 | C8 | H10 | H9 | 119.3° | 120.4° |
| C8 | C9 | C10 | H13 | 66.5° | 178.6° |
| C8 | C9 | C10 | H14 | 174.2° | 58.7° |
| C8 | C9 | H11 | H12 | 119.3° | 120.1° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 179.4° | 178.7° |
| C9 | C10 | C11 | C13 | 58.4° | 61.4° |
| C10 | C9 | C8 | H10 | 69.9° | 65.2° |
| C10 | C9 | C8 | H9 | 170.5° | 174.5° |
| C9 | C10 | H13 | H14 | 119.0° | 120.0° |
| C9 | C10 | C11 | H | 59.6° | 58.6° |
| C10 | C9 | H11 | H12 | 119.2° | 120.1° |
| C10 | C11 | C12 | C13 | 118.6° | 119.8° |
| C10 | C11 | C12 | H | 120.9° | 120.1° |
| C10 | C11 | C12 | N2 | 122.2° | 180.0° |
| C10 | C11 | C12 | O1 | 58.7° | 0.0° |
| C10 | C11 | C13 | H | 117.9° | 120.0° |
| C10 | C11 | C13 | N1 | 61.5° | 54.7° |
| C11 | C10 | H13 | H14 | 119.0° | 120.0° |
| C10 | C11 | C13 | H17 | 58.5° | 174.4° |
| C10 | C11 | C13 | H18 | 178.5° | 65.1° |
| C11 | C10 | C9 | H11 | 174.1° | 178.6° |
| C11 | C10 | C9 | H12 | 66.4° | 58.6° |
| C11 | C12 | N2 | O1 | 179.0° | 180.0° |
| C12 | C11 | C13 | H | 120.6° | 120.1° |
| C12 | C11 | C13 | N1 | 177.1° | 174.6° |
| C12 | C11 | C10 | H13 | 59.1° | 58.7° |
| C12 | C11 | C10 | H14 | 60.3° | 61.3° |
| C12 | C11 | C13 | H17 | 62.9° | 65.6° |
| C12 | C11 | C13 | H18 | 57.0° | 54.8° |
| C11 | C12 | N2 | H16 | 179.0° | 180.0° |
| C11 | C12 | N2 | H15 | 1.0° | 0.0° |
| N2 | C12 | C11 | C13 | 119.2° | 60.2° |
| C12 | N2 | H16 | H15 | 180.0° | 180.0° |
| N2 | C12 | C11 | H | 1.3° | 59.9° |
| O1 | C12 | C11 | C13 | 59.9° | 119.8° |
| O1 | C12 | N2 | H16 | 0.0° | 0.0° |
| O1 | C12 | N2 | H15 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 179.6° | 120.1° |
| C11 | C13 | N1 | H17 | 120.0° | 119.8° |
| C11 | C13 | N1 | H18 | 120.0° | 119.8° |
| C13 | C11 | C10 | H13 | 61.9° | 178.6° |
| C13 | C11 | C10 | H14 | 178.7° | 58.6° |
| C11 | C13 | H17 | H18 | 119.9° | 120.4° |
| C13 | N1 | C8 | H10 | 64.6° | 66.2° |
| C13 | N1 | C8 | H9 | 175.9° | 173.4° |
| N1 | C13 | H17 | H18 | 119.9° | 120.3° |
| N1 | C13 | C11 | H | 56.4° | 65.3° |
| H6 | C4 | C5 | H7 | 0.6° | 0.0° |
| H6 | C4 | C3 | H5 | 0.7° | 0.2° |
| H10 | C8 | C9 | H11 | 50.3° | 54.8° |
| H10 | C8 | C9 | H12 | 169.8° | 174.9° |
| H9 | C8 | C9 | H11 | 69.2° | 65.6° |
| H9 | C8 | C9 | H12 | 50.3° | 54.5° |
| H13 | C10 | C11 | H | 179.9° | 61.4° |
| H13 | C10 | C9 | H11 | 53.8° | 58.7° |
| H13 | C10 | C9 | H12 | 173.3° | 61.4° |
| H14 | C10 | C11 | H | 60.8° | 178.6° |
| H14 | C10 | C9 | H11 | 65.6° | 61.3° |
| H14 | C10 | C9 | H12 | 53.9° | 178.7° |
| H17 | C13 | C11 | H | 176.5° | 54.5° |
| H18 | C13 | C11 | H | 63.6° | 174.9° |
| H2 | C | H3 | H1 | 120.0° | 120.1° |
| H5 | C3 | C2 | H4 | 0.7° | 0.2° |
