A1BPH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | trip | 1.14Å | 1.13Å | |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| O | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O1 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 178.8° | 179.9° |
| C | C1 | C2 | 112.9° | 109.5° |
| C | C1 | H2 | 108.6° | 109.4° |
| C | C1 | H1 | 108.6° | 109.5° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C1 | C2 | C7 | 121.1° | 120.0° |
| C2 | C1 | H2 | 108.6° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.4° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C3 | C2 | C7 | 119.2° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | C2 | 118.9° | 120.0° |
| C6 | C7 | C8 | 119.0° | 120.0° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C2 | C7 | C8 | 122.1° | 120.0° |
| C7 | C8 | C9 | 112.6° | 109.4° |
| C7 | C8 | H7 | 108.7° | 109.5° |
| C7 | C8 | H8 | 108.7° | 109.4° |
| C8 | C9 | O | 121.2° | 120.1° |
| C8 | C9 | N1 | 116.7° | 119.9° |
| C9 | C8 | H7 | 108.7° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| O | C9 | N1 | 122.0° | 120.0° |
| C9 | N1 | C10 | 125.1° | 120.7° |
| C9 | N1 | C15 | 120.2° | 120.6° |
| N1 | C10 | C11 | 111.2° | 108.8° |
| C10 | N1 | C15 | 114.6° | 118.7° |
| N1 | C10 | H9 | 109.0° | 109.6° |
| N1 | C10 | H10 | 109.0° | 109.6° |
| C10 | C11 | C12 | 110.9° | 109.3° |
| C11 | C10 | H9 | 109.0° | 109.6° |
| C11 | C10 | H10 | 109.0° | 109.6° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C10 | C11 | H12 | 109.1° | 109.5° |
| C11 | C12 | C13 | 110.9° | 109.6° |
| C11 | C12 | H13 | 109.1° | 109.5° |
| C11 | C12 | H14 | 109.1° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H12 | 109.1° | 109.5° |
| C12 | C13 | C14 | 111.8° | 109.5° |
| C12 | C13 | C15 | 111.3° | 109.3° |
| C12 | C13 | H | 107.6° | 109.5° |
| C13 | C12 | H13 | 109.1° | 109.5° |
| C13 | C12 | H14 | 109.1° | 109.4° |
| C13 | C14 | N2 | 116.0° | 120.0° |
| C13 | C14 | O1 | 121.0° | 120.0° |
| C14 | C13 | C15 | 110.4° | 109.5° |
| C14 | C13 | H | 107.8° | 109.5° |
| N2 | C14 | O1 | 122.9° | 120.0° |
| C14 | N2 | H15 | 120.0° | 120.0° |
| C14 | N2 | H16 | 120.0° | 120.0° |
| C13 | C15 | N1 | 109.8° | 108.8° |
| C15 | C13 | H | 107.7° | 109.5° |
| C13 | C15 | H17 | 109.4° | 109.6° |
| C13 | C15 | H18 | 109.4° | 109.6° |
| N1 | C15 | H17 | 109.4° | 109.6° |
| N1 | C15 | H18 | 109.4° | 109.6° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.7° |
| H17 | C15 | H18 | 109.5° | 109.7° |
| H15 | N2 | H16 | 120.0° | 120.0° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 72.2° | 120.2° |
| N | C | C1 | H2 | 167.2° | 119.9° |
| N | C | C1 | H1 | 48.3° | 0.2° |
| C | C1 | C2 | H2 | 120.5° | 119.9° |
| C | C1 | C2 | H1 | 120.5° | 120.1° |
| C | C1 | C2 | C3 | 1.4° | 95.0° |
| C | C1 | C2 | C7 | 178.3° | 84.5° |
| C | C1 | H2 | H1 | 118.4° | 120.1° |
| C1 | C2 | C3 | C7 | 177.0° | 179.4° |
| C1 | C2 | C3 | C4 | 175.1° | 180.0° |
| C1 | C2 | C7 | C6 | 176.5° | 179.7° |
| C1 | C2 | C7 | C8 | 0.6° | 0.3° |
| C2 | C1 | H2 | H1 | 118.5° | 120.0° |
| C1 | C2 | C3 | H3 | 4.9° | 0.6° |
| C2 | C3 | C4 | H3 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.8° | 0.6° |
| C3 | C2 | C7 | C6 | 0.5° | 0.3° |
| C3 | C2 | C7 | C8 | 177.5° | 179.7° |
| C2 | C3 | C4 | H4 | 178.2° | 179.6° |
| C3 | C2 | C1 | H2 | 119.1° | 25.0° |
| C3 | C2 | C1 | H1 | 121.9° | 145.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | C7 | 1.9° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.2° | 0.0° |
| C4 | C5 | C6 | H6 | 178.8° | 179.9° |
| C5 | C4 | C3 | H3 | 178.3° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.0° | 0.0° |
| C5 | C6 | C7 | C8 | 176.1° | 180.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C6 | C7 | C2 | C8 | 177.0° | 180.0° |
| C6 | C7 | C8 | C9 | 106.6° | 95.0° |
| C7 | C6 | C5 | H5 | 178.8° | 179.9° |
| C6 | C7 | C8 | H7 | 13.9° | 25.0° |
| C6 | C7 | C8 | H8 | 133.0° | 145.0° |
| C2 | C7 | C8 | C9 | 76.4° | 85.0° |
| C2 | C7 | C6 | H6 | 179.0° | 179.9° |
| C2 | C7 | C8 | H7 | 163.1° | 155.0° |
| C2 | C7 | C8 | H8 | 44.0° | 35.0° |
| C7 | C2 | C1 | H2 | 57.8° | 155.6° |
| C7 | C2 | C1 | H1 | 61.2° | 35.6° |
| C7 | C2 | C3 | H3 | 178.1° | 180.0° |
| C7 | C8 | C9 | H7 | 120.5° | 120.0° |
| C7 | C8 | C9 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | O | 5.1° | 0.0° |
| C7 | C8 | C9 | N1 | 176.3° | 180.0° |
| C8 | C7 | C6 | H6 | 3.9° | 0.1° |
| C7 | C8 | H7 | H8 | 118.6° | 120.0° |
| C8 | C9 | O | N1 | 178.5° | 180.0° |
| C8 | C9 | N1 | C10 | 3.3° | 0.0° |
| C8 | C9 | N1 | C15 | 177.5° | 179.7° |
| C9 | C8 | H7 | H8 | 118.6° | 120.1° |
| O | C9 | N1 | C10 | 178.1° | 180.0° |
| O | C9 | N1 | C15 | 1.1° | 0.3° |
| O | C9 | C8 | H7 | 115.4° | 120.0° |
| O | C9 | C8 | H8 | 125.6° | 120.0° |
| C9 | N1 | C10 | C15 | 179.3° | 179.7° |
| C9 | N1 | C10 | C11 | 122.7° | 126.1° |
| C9 | N1 | C15 | C13 | 122.3° | 126.1° |
| N1 | C9 | C8 | H7 | 63.2° | 60.0° |
| N1 | C9 | C8 | H8 | 55.9° | 60.0° |
| C9 | N1 | C10 | H9 | 117.0° | 114.1° |
| C9 | N1 | C10 | H10 | 2.5° | 6.4° |
| C9 | N1 | C15 | H17 | 117.7° | 6.3° |
| C9 | N1 | C15 | H18 | 2.2° | 114.1° |
| N1 | C10 | C11 | H9 | 120.2° | 119.8° |
| N1 | C10 | C11 | H10 | 120.3° | 119.8° |
| N1 | C10 | C11 | C12 | 53.0° | 54.6° |
| C10 | N1 | C15 | C13 | 57.0° | 53.6° |
| N1 | C10 | H9 | H10 | 119.2° | 120.3° |
| C10 | N1 | C15 | H17 | 63.0° | 173.4° |
| C10 | N1 | C15 | H18 | 177.1° | 66.2° |
| N1 | C10 | C11 | H11 | 173.2° | 174.6° |
| N1 | C10 | C11 | H12 | 67.2° | 65.3° |
| C10 | C11 | C12 | H11 | 120.2° | 120.0° |
| C10 | C11 | C12 | H12 | 120.2° | 119.9° |
| C10 | C11 | C12 | C13 | 52.8° | 61.3° |
| C11 | C10 | N1 | C15 | 56.6° | 53.6° |
| C11 | C10 | H9 | H10 | 119.2° | 120.4° |
| C10 | C11 | C12 | H13 | 67.4° | 178.6° |
| C10 | C11 | C12 | H14 | 173.0° | 58.7° |
| C10 | C11 | H11 | H12 | 119.3° | 120.1° |
| C11 | C12 | C13 | H13 | 120.2° | 120.1° |
| C11 | C12 | C13 | H14 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 178.2° | 178.7° |
| C11 | C12 | C13 | C15 | 54.2° | 61.3° |
| C12 | C11 | C10 | H9 | 67.2° | 65.2° |
| C12 | C11 | C10 | H10 | 173.3° | 174.4° |
| C11 | C12 | C13 | H | 63.6° | 58.7° |
| C11 | C12 | H13 | H14 | 119.3° | 119.9° |
| C12 | C11 | H11 | H12 | 119.3° | 120.0° |
| C12 | C13 | C14 | C15 | 124.5° | 119.9° |
| C12 | C13 | C14 | H | 118.1° | 120.1° |
| C12 | C13 | C14 | N2 | 114.2° | 179.9° |
| C12 | C13 | C14 | O1 | 68.4° | 0.0° |
| C12 | C13 | C15 | H | 117.7° | 120.0° |
| C12 | C13 | C15 | N1 | 55.0° | 54.6° |
| C12 | C13 | C15 | H17 | 65.1° | 174.4° |
| C12 | C13 | C15 | H18 | 175.0° | 65.2° |
| C13 | C12 | H13 | H14 | 119.4° | 119.9° |
| C13 | C12 | C11 | H11 | 173.0° | 178.7° |
| C13 | C12 | C11 | H12 | 67.4° | 58.6° |
| C13 | C14 | N2 | O1 | 177.3° | 179.9° |
| C14 | C13 | C15 | H | 117.5° | 120.0° |
| C14 | C13 | C15 | N1 | 179.7° | 174.6° |
| C14 | C13 | C15 | H17 | 59.7° | 65.6° |
| C14 | C13 | C15 | H18 | 60.2° | 54.8° |
| C13 | C14 | N2 | H15 | 177.3° | 0.0° |
| C13 | C14 | N2 | H16 | 2.7° | 180.0° |
| C14 | C13 | C12 | H13 | 58.0° | 58.6° |
| C14 | C13 | C12 | H14 | 61.6° | 61.3° |
| N2 | C14 | C13 | C15 | 121.3° | 60.1° |
| N2 | C14 | C13 | H | 3.9° | 60.0° |
| C14 | N2 | H15 | H16 | 180.0° | 180.0° |
| O1 | C14 | C13 | C15 | 56.1° | 119.9° |
| O1 | C14 | C13 | H | 173.5° | 120.0° |
| O1 | C14 | N2 | H15 | 0.0° | 179.9° |
| O1 | C14 | N2 | H16 | 180.0° | 0.1° |
| C13 | C15 | N1 | H17 | 120.0° | 119.8° |
| C13 | C15 | N1 | H18 | 120.1° | 119.8° |
| C13 | C15 | H17 | H18 | 119.8° | 120.3° |
| C15 | C13 | C12 | H13 | 66.0° | 178.6° |
| C15 | C13 | C12 | H14 | 174.4° | 58.7° |
| C15 | N1 | C10 | H9 | 63.7° | 66.2° |
| C15 | N1 | C10 | H10 | 176.8° | 173.4° |
| N1 | C15 | C13 | H | 62.8° | 65.4° |
| N1 | C15 | H17 | H18 | 119.8° | 120.4° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H4 | C4 | C3 | H3 | 1.7° | 0.2° |
| H5 | C5 | C6 | H6 | 1.2° | 0.0° |
| H9 | C10 | C11 | H11 | 53.0° | 54.8° |
| H9 | C10 | C11 | H12 | 172.6° | 174.9° |
| H10 | C10 | C11 | H11 | 66.5° | 65.7° |
| H10 | C10 | C11 | H12 | 53.1° | 54.4° |
| H | C13 | C15 | H17 | 177.2° | 54.4° |
| H | C13 | C15 | H18 | 57.3° | 174.8° |
| H | C13 | C12 | H13 | 176.2° | 61.4° |
| H | C13 | C12 | H14 | 56.6° | 178.6° |
| H13 | C12 | C11 | H11 | 52.8° | 58.6° |
| H13 | C12 | C11 | H12 | 172.4° | 61.5° |
| H14 | C12 | C11 | H11 | 66.8° | 61.3° |
| H14 | C12 | C11 | H12 | 52.8° | 178.6° |
