A1BPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| N2 | O2 | sing | 1.21Å | 1.34Å | Aromatic |
| O2 | N3 | sing | 1.21Å | 1.34Å | Aromatic |
| N3 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C12 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.43Å | Aromatic |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | C13 | 114.6° | 109.8° |
| C | C1 | H | 107.6° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.7° |
| C2 | C1 | C13 | 107.9° | 109.2° |
| C1 | C2 | H4 | 108.9° | 109.2° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H | 107.4° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.4° |
| C3 | C4 | N1 | 110.6° | 108.8° |
| C3 | C4 | H8 | 109.2° | 109.6° |
| C3 | C4 | H7 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.3° | 120.6° |
| C4 | N1 | C13 | 113.4° | 118.7° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C5 | O1 | 121.9° | 119.9° |
| N1 | C5 | C6 | 117.3° | 120.0° |
| C5 | N1 | C13 | 121.3° | 120.7° |
| O1 | C5 | C6 | 120.8° | 120.0° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C6 | C7 | C8 | 120.5° | 120.3° |
| C6 | C7 | C12 | 120.4° | 120.3° |
| C7 | C6 | H10 | 108.9° | 109.4° |
| C7 | C6 | H9 | 108.9° | 109.4° |
| C7 | C8 | C9 | 121.5° | 122.0° |
| C8 | C7 | C12 | 119.0° | 119.4° |
| C7 | C8 | H11 | 119.2° | 119.1° |
| C8 | C9 | C10 | 120.4° | 121.9° |
| C9 | C8 | H11 | 119.3° | 119.0° |
| C8 | C9 | H12 | 119.8° | 119.0° |
| C9 | C10 | C11 | 119.6° | 119.4° |
| C9 | C10 | H13 | 120.2° | 120.3° |
| C10 | C9 | H12 | 119.8° | 119.0° |
| C10 | C11 | N2 | 133.2° | 138.6° |
| C10 | C11 | C12 | 120.3° | 118.7° |
| C11 | C10 | H13 | 120.2° | 120.3° |
| C11 | N2 | O2 | 107.3° | 109.1° |
| N2 | C11 | C12 | 106.5° | 102.8° |
| N2 | O2 | N3 | 111.4° | 116.3° |
| O2 | N3 | C12 | 107.5° | 109.1° |
| N3 | C12 | C7 | 133.5° | 138.5° |
| N3 | C12 | C11 | 107.3° | 102.8° |
| C7 | C12 | C11 | 119.2° | 118.7° |
| N1 | C13 | C1 | 109.4° | 108.8° |
| N1 | C13 | H15 | 109.5° | 109.6° |
| N1 | C13 | H14 | 109.5° | 109.6° |
| C1 | C13 | H15 | 109.5° | 109.6° |
| C1 | C13 | H14 | 109.5° | 109.7° |
| C13 | C1 | H | 107.5° | 109.4° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.8° | 180.0° |
| N | C | C1 | C2 | 107.5° | 180.0° |
| N | C | C1 | C13 | 129.5° | 60.1° |
| N | C | C1 | H | 10.1° | 60.0° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 73.6° | 0.0° |
| O | C | C1 | C13 | 49.4° | 119.9° |
| O | C | C1 | H | 168.8° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 126.8° | 120.2° |
| C | C1 | C2 | H | 117.6° | 120.1° |
| C | C1 | C2 | C3 | 176.9° | 178.7° |
| C | C1 | C13 | N1 | 175.5° | 174.6° |
| C | C1 | C13 | H | 119.5° | 120.2° |
| C | C1 | C13 | H15 | 55.6° | 65.6° |
| C | C1 | C13 | H14 | 64.5° | 54.7° |
| C | C1 | C2 | H4 | 56.6° | 61.3° |
| C | C1 | C2 | H3 | 62.7° | 58.5° |
| C1 | C | N | H1 | 178.9° | 0.0° |
| C1 | C | N | H2 | 1.1° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 119.9° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 53.2° | 61.2° |
| C2 | C1 | C13 | N1 | 59.5° | 54.5° |
| C2 | C1 | C13 | H | 115.5° | 119.8° |
| C2 | C1 | C13 | H15 | 179.5° | 174.4° |
| C2 | C1 | C13 | H14 | 60.5° | 65.3° |
| C1 | C2 | C3 | H6 | 67.0° | 178.9° |
| C1 | C2 | C3 | H5 | 173.4° | 58.8° |
| C1 | C2 | H4 | H3 | 119.0° | 119.9° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 51.9° | 54.7° |
| C3 | C2 | C1 | C13 | 56.3° | 61.1° |
| C2 | C3 | C4 | H8 | 172.1° | 65.2° |
| C2 | C3 | C4 | H7 | 68.3° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 119.9° |
| C3 | C2 | C1 | H | 59.3° | 58.6° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | H7 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 121.5° | 126.3° |
| C3 | C4 | N1 | C13 | 57.8° | 53.9° |
| C3 | C4 | H8 | H7 | 119.5° | 120.4° |
| C4 | C3 | H6 | H5 | 119.3° | 120.1° |
| C4 | C3 | C2 | H4 | 173.5° | 58.7° |
| C4 | C3 | C2 | H3 | 67.2° | 178.6° |
| C4 | N1 | C5 | C13 | 179.3° | 179.8° |
| C4 | N1 | C5 | O1 | 172.8° | 180.0° |
| C4 | N1 | C5 | C6 | 7.7° | 0.0° |
| C4 | N1 | C13 | C1 | 62.2° | 53.9° |
| N1 | C4 | H8 | H7 | 119.5° | 120.2° |
| C4 | N1 | C13 | H15 | 177.8° | 173.7° |
| C4 | N1 | C13 | H14 | 57.8° | 66.1° |
| N1 | C4 | C3 | H6 | 68.4° | 174.6° |
| N1 | C4 | C3 | H5 | 172.1° | 65.3° |
| N1 | C5 | O1 | C6 | 179.5° | 180.0° |
| N1 | C5 | C6 | C7 | 164.3° | 180.0° |
| C5 | N1 | C13 | C1 | 117.2° | 126.3° |
| C5 | N1 | C4 | H8 | 1.3° | 113.8° |
| C5 | N1 | C4 | H7 | 118.3° | 6.4° |
| N1 | C5 | C6 | H10 | 44.0° | 60.0° |
| N1 | C5 | C6 | H9 | 75.4° | 60.1° |
| C5 | N1 | C13 | H15 | 2.8° | 6.6° |
| C5 | N1 | C13 | H14 | 122.8° | 113.7° |
| O1 | C5 | C6 | C7 | 16.3° | 0.0° |
| O1 | C5 | N1 | C13 | 6.5° | 0.3° |
| O1 | C5 | C6 | H10 | 136.6° | 120.0° |
| O1 | C5 | C6 | H9 | 104.0° | 120.0° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | C8 | 115.8° | 95.0° |
| C5 | C6 | C7 | C12 | 62.4° | 85.0° |
| C6 | C5 | N1 | C13 | 173.0° | 179.8° |
| C5 | C6 | H10 | H9 | 119.1° | 120.1° |
| C6 | C7 | C8 | C12 | 178.2° | 179.9° |
| C6 | C7 | C8 | C9 | 176.9° | 180.0° |
| C6 | C7 | C12 | N3 | 4.4° | 0.0° |
| C6 | C7 | C12 | C11 | 177.1° | 180.0° |
| C7 | C6 | H10 | H9 | 119.0° | 119.9° |
| C6 | C7 | C8 | H11 | 3.1° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | N3 | 177.4° | 180.0° |
| C8 | C7 | C12 | C11 | 1.1° | 0.1° |
| C8 | C7 | C6 | H10 | 123.9° | 145.0° |
| C8 | C7 | C6 | H9 | 4.5° | 25.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.3° | 0.1° |
| C9 | C8 | C7 | C12 | 1.3° | 0.0° |
| C8 | C9 | C10 | H13 | 178.7° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | N2 | 177.3° | 179.9° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 178.8° | 179.9° |
| C10 | C11 | N2 | O2 | 178.7° | 180.0° |
| C10 | C11 | C12 | N3 | 179.1° | 180.0° |
| C10 | C11 | C12 | C7 | 0.2° | 0.0° |
| C11 | C10 | C9 | H12 | 178.7° | 180.0° |
| C11 | N2 | O2 | N3 | 0.3° | 0.1° |
| N2 | C11 | C12 | N3 | 0.1° | 0.0° |
| N2 | C11 | C12 | C7 | 178.9° | 180.0° |
| N2 | C11 | C10 | H13 | 2.7° | 0.0° |
| N2 | O2 | N3 | C12 | 0.3° | 0.0° |
| O2 | N2 | C11 | C12 | 0.1° | 0.1° |
| O2 | N3 | C12 | C7 | 178.5° | 180.0° |
| O2 | N3 | C12 | C11 | 0.2° | 0.0° |
| N3 | C12 | C7 | C11 | 178.6° | 180.0° |
| C12 | C7 | C6 | H10 | 57.9° | 35.1° |
| C12 | C7 | C6 | H9 | 177.3° | 155.0° |
| C12 | C7 | C8 | H11 | 178.7° | 179.9° |
| C12 | C11 | C10 | H13 | 178.6° | 180.0° |
| N1 | C13 | C1 | H15 | 120.0° | 119.8° |
| N1 | C13 | C1 | H14 | 120.0° | 119.9° |
| C13 | N1 | C4 | H8 | 178.0° | 66.0° |
| C13 | N1 | C4 | H7 | 62.4° | 173.8° |
| N1 | C13 | H15 | H14 | 120.0° | 120.3° |
| N1 | C13 | C1 | H | 56.1° | 65.3° |
| C1 | C13 | H15 | H14 | 120.1° | 120.4° |
| C13 | C1 | C2 | H4 | 176.6° | 58.9° |
| C13 | C1 | C2 | H3 | 64.0° | 178.7° |
| H8 | C4 | C3 | H6 | 51.8° | 54.7° |
| H8 | C4 | C3 | H5 | 67.7° | 174.9° |
| H7 | C4 | C3 | H6 | 171.5° | 65.6° |
| H7 | C4 | C3 | H5 | 52.0° | 54.6° |
| H11 | C8 | C9 | H12 | 0.0° | 0.0° |
| H13 | C10 | C9 | H12 | 1.3° | 0.1° |
| H15 | C13 | C1 | H | 63.9° | 54.5° |
| H14 | C13 | C1 | H | 176.1° | 174.9° |
| H6 | C3 | C2 | H4 | 53.3° | 61.2° |
| H6 | C3 | C2 | H3 | 172.6° | 58.7° |
| H5 | C3 | C2 | H4 | 66.3° | 178.7° |
| H5 | C3 | C2 | H3 | 53.1° | 61.4° |
| H4 | C2 | C1 | H | 61.0° | 178.6° |
| H3 | C2 | C1 | H | 179.6° | 61.5° |
