A1BPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.75Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C7 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| N | C9 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O | C11 | doub | 1.21Å | 1.22Å | |
| C11 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| N3 | C16 | sing | 1.35Å | 1.32Å | |
| C16 | O1 | doub | 1.21Å | 1.24Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| N2 | C17 | sing | 1.47Å | 1.46Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 120.0° | 125.9° |
| C | N | C9 | 128.3° | 125.9° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.4° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | N1 | C1 | 104.6° | 108.5° |
| N1 | N | C9 | 111.6° | 108.2° |
| N1 | C1 | C2 | 112.4° | 108.1° |
| N1 | C1 | H4 | 123.8° | 126.0° |
| C1 | C2 | C3 | 127.4° | 126.2° |
| C1 | C2 | C9 | 104.7° | 107.5° |
| C2 | C1 | H4 | 123.8° | 125.9° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | C8 | 119.8° | 120.1° |
| C3 | C2 | C9 | 127.8° | 126.2° |
| C3 | C4 | C5 | 119.5° | 119.9° |
| C4 | C3 | C8 | 119.5° | 119.8° |
| C3 | C4 | H5 | 120.3° | 120.1° |
| C4 | C5 | CL | 119.2° | 119.9° |
| C4 | C5 | C6 | 121.9° | 120.1° |
| C5 | C4 | H5 | 120.3° | 120.1° |
| CL | C5 | C6 | 119.0° | 120.0° |
| C5 | C6 | C7 | 117.7° | 120.3° |
| C5 | C6 | H6 | 121.1° | 119.8° |
| C6 | C7 | CL1 | 118.9° | 120.0° |
| C6 | C7 | C8 | 122.1° | 120.1° |
| C7 | C6 | H6 | 121.1° | 119.9° |
| CL1 | C7 | C8 | 118.9° | 120.0° |
| C7 | C8 | C3 | 119.3° | 119.9° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| C3 | C8 | H7 | 120.3° | 120.1° |
| C2 | C9 | N | 106.7° | 107.6° |
| C2 | C9 | C10 | 129.8° | 126.2° |
| N | C9 | C10 | 123.4° | 126.2° |
| C9 | C10 | C11 | 113.0° | 109.5° |
| C9 | C10 | H8 | 108.6° | 109.4° |
| C9 | C10 | H9 | 108.6° | 109.4° |
| C10 | C11 | O | 122.3° | 120.0° |
| C10 | C11 | N2 | 115.4° | 120.0° |
| C11 | C10 | H8 | 108.6° | 109.5° |
| C11 | C10 | H9 | 108.6° | 109.5° |
| O | C11 | N2 | 122.3° | 120.0° |
| C11 | N2 | C12 | 124.9° | 120.7° |
| C11 | N2 | C17 | 120.5° | 120.6° |
| N2 | C12 | C13 | 111.2° | 108.8° |
| C12 | N2 | C17 | 114.5° | 118.7° |
| N2 | C12 | H10 | 109.1° | 109.5° |
| N2 | C12 | H11 | 109.0° | 109.7° |
| C12 | C13 | C14 | 110.8° | 109.3° |
| C12 | C13 | H12 | 109.1° | 109.6° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C13 | C12 | H10 | 109.0° | 109.6° |
| C13 | C12 | H11 | 109.1° | 109.7° |
| C13 | C14 | C15 | 110.6° | 109.5° |
| C14 | C13 | H12 | 109.2° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C13 | C14 | H14 | 109.2° | 109.5° |
| C13 | C14 | H15 | 109.2° | 109.5° |
| C14 | C15 | C16 | 112.6° | 109.5° |
| C14 | C15 | C17 | 109.2° | 109.3° |
| C14 | C15 | H | 108.5° | 109.5° |
| C15 | C14 | H14 | 109.2° | 109.5° |
| C15 | C14 | H15 | 109.2° | 109.5° |
| C15 | C16 | N3 | 115.7° | 120.0° |
| C15 | C16 | O1 | 121.2° | 120.0° |
| C16 | C15 | C17 | 109.0° | 109.5° |
| C16 | C15 | H | 108.8° | 109.5° |
| N3 | C16 | O1 | 123.0° | 120.0° |
| C16 | N3 | H17 | 120.0° | 120.0° |
| C16 | N3 | H16 | 120.0° | 120.0° |
| C15 | C17 | N2 | 108.6° | 108.7° |
| C17 | C15 | H | 108.6° | 109.6° |
| C15 | C17 | H18 | 109.7° | 109.7° |
| C15 | C17 | H19 | 109.7° | 109.6° |
| N2 | C17 | H18 | 109.7° | 109.6° |
| N2 | C17 | H19 | 109.7° | 109.7° |
| H17 | N3 | H16 | 120.0° | 120.0° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.6° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.4° | 109.6° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 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 | N | N1 | C9 | 177.7° | 180.0° |
| C | N | N1 | C1 | 177.4° | 180.0° |
| C | N | C9 | C2 | 176.8° | 180.0° |
| C | N | C9 | C10 | 0.6° | 0.0° |
| N | C | H2 | H3 | 120.0° | 120.1° |
| N | C | H2 | H1 | 120.0° | 119.9° |
| N | C | H3 | H1 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 0.1° | 0.0° |
| N1 | N | C9 | C2 | 0.7° | 0.0° |
| N1 | N | C9 | C10 | 176.9° | 180.0° |
| N1 | N | C | H2 | 0.0° | 90.0° |
| N1 | N | C | H3 | 120.0° | 150.0° |
| N1 | N | C | H1 | 120.0° | 30.0° |
| N | N1 | C1 | H4 | 179.9° | 180.0° |
| N1 | C1 | C2 | H4 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 175.0° | 180.0° |
| N1 | C1 | C2 | C9 | 0.5° | 0.0° |
| C1 | N1 | N | C9 | 0.4° | 0.0° |
| C1 | C2 | C3 | C9 | 174.6° | 179.9° |
| C1 | C2 | C3 | C4 | 179.0° | 129.4° |
| C1 | C2 | C3 | C8 | 8.7° | 50.0° |
| C1 | C2 | C9 | N | 0.7° | 0.0° |
| C1 | C2 | C9 | C10 | 176.6° | 180.0° |
| C2 | C3 | C4 | C8 | 172.3° | 179.5° |
| C2 | C3 | C4 | C5 | 169.9° | 180.0° |
| C2 | C3 | C8 | C7 | 169.9° | 179.9° |
| C3 | C2 | C9 | N | 174.8° | 180.0° |
| C3 | C2 | C9 | C10 | 1.0° | 0.1° |
| C2 | C3 | C4 | H5 | 10.1° | 0.3° |
| C2 | C3 | C8 | H7 | 10.1° | 0.2° |
| C3 | C2 | C1 | H4 | 5.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL | 179.6° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C4 | C3 | C8 | C7 | 2.4° | 0.5° |
| C4 | C3 | C2 | C9 | 6.4° | 50.5° |
| C4 | C3 | C8 | H7 | 177.6° | 179.7° |
| C4 | C5 | CL | C6 | 179.1° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C3 | C8 | 2.4° | 0.5° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| CL | C5 | C6 | C7 | 179.4° | 180.0° |
| CL | C5 | C4 | H5 | 0.4° | 0.1° |
| CL | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | CL1 | 176.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | H5 | 178.6° | 180.0° |
| C6 | C7 | CL1 | C8 | 176.8° | 180.0° |
| C6 | C7 | C8 | C3 | 1.4° | 0.2° |
| C6 | C7 | C8 | H7 | 178.6° | 180.0° |
| CL1 | C7 | C8 | C3 | 175.3° | 179.8° |
| CL1 | C7 | C6 | H6 | 3.6° | 0.1° |
| CL1 | C7 | C8 | H7 | 4.7° | 0.1° |
| C7 | C8 | C3 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C8 | C3 | C2 | C9 | 165.9° | 130.0° |
| C8 | C3 | C4 | H5 | 177.6° | 179.8° |
| C2 | C9 | N | C10 | 176.2° | 180.0° |
| C2 | C9 | C10 | C11 | 98.3° | 89.9° |
| C2 | C9 | C10 | H8 | 22.2° | 150.1° |
| C2 | C9 | C10 | H9 | 141.1° | 30.0° |
| C9 | C2 | C1 | H4 | 179.5° | 180.0° |
| N | C9 | C10 | C11 | 86.4° | 90.0° |
| N | C9 | C10 | H8 | 153.0° | 30.0° |
| N | C9 | C10 | H9 | 34.1° | 150.0° |
| C9 | N | C | H2 | 177.3° | 90.0° |
| C9 | N | C | H3 | 62.7° | 30.0° |
| C9 | N | C | H1 | 57.3° | 150.0° |
| C9 | C10 | C11 | H8 | 120.6° | 120.0° |
| C9 | C10 | C11 | H9 | 120.5° | 119.9° |
| C9 | C10 | C11 | O | 8.1° | 0.0° |
| C9 | C10 | C11 | N2 | 175.0° | 180.0° |
| C9 | C10 | H8 | H9 | 118.4° | 120.0° |
| C10 | C11 | O | N2 | 176.7° | 179.9° |
| C10 | C11 | N2 | C12 | 3.5° | 0.1° |
| C10 | C11 | N2 | C17 | 172.2° | 180.0° |
| C11 | C10 | H8 | H9 | 118.4° | 120.0° |
| O | C11 | N2 | C12 | 173.5° | 180.0° |
| O | C11 | N2 | C17 | 10.8° | 0.1° |
| O | C11 | C10 | H8 | 112.5° | 119.9° |
| O | C11 | C10 | H9 | 128.6° | 120.0° |
| C11 | N2 | C12 | C17 | 175.9° | 179.9° |
| C11 | N2 | C12 | C13 | 119.7° | 126.4° |
| C11 | N2 | C17 | C15 | 116.3° | 126.4° |
| N2 | C11 | C10 | H8 | 64.5° | 60.0° |
| N2 | C11 | C10 | H9 | 54.4° | 60.1° |
| C11 | N2 | C17 | H18 | 123.8° | 113.7° |
| C11 | N2 | C17 | H19 | 3.5° | 6.6° |
| C11 | N2 | C12 | H10 | 120.0° | 6.7° |
| C11 | N2 | C12 | H11 | 0.6° | 113.6° |
| N2 | C12 | C13 | H10 | 120.3° | 119.7° |
| N2 | C12 | C13 | H11 | 120.3° | 120.0° |
| N2 | C12 | C13 | C14 | 51.5° | 54.7° |
| C12 | N2 | C17 | C15 | 59.8° | 53.7° |
| N2 | C12 | C13 | H12 | 171.7° | 65.3° |
| N2 | C12 | C13 | H13 | 68.7° | 174.6° |
| C12 | N2 | C17 | H18 | 60.1° | 66.2° |
| C12 | N2 | C17 | H19 | 179.7° | 173.5° |
| N2 | C12 | H10 | H11 | 119.2° | 120.4° |
| C12 | C13 | C14 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | H13 | 120.2° | 119.9° |
| C12 | C13 | C14 | C15 | 53.7° | 61.4° |
| C13 | C12 | N2 | C17 | 56.2° | 53.7° |
| C12 | C13 | H12 | H13 | 119.4° | 120.1° |
| C12 | C13 | C14 | H14 | 66.4° | 58.6° |
| C12 | C13 | C14 | H15 | 173.9° | 178.5° |
| C13 | C12 | H10 | H11 | 119.2° | 120.3° |
| C13 | C14 | C15 | H14 | 120.2° | 120.0° |
| C13 | C14 | C15 | H15 | 120.2° | 120.1° |
| C13 | C14 | C15 | C16 | 179.1° | 178.7° |
| C13 | C14 | C15 | C17 | 57.8° | 61.4° |
| C14 | C13 | H12 | H13 | 119.4° | 120.0° |
| C13 | C14 | C15 | H | 60.5° | 58.7° |
| C13 | C14 | H14 | H15 | 119.5° | 120.0° |
| C14 | C13 | C12 | H10 | 68.8° | 174.4° |
| C14 | C13 | C12 | H11 | 171.8° | 65.3° |
| C14 | C15 | C16 | C17 | 121.4° | 119.8° |
| C14 | C15 | C16 | H | 120.3° | 120.1° |
| C14 | C15 | C16 | N3 | 111.7° | 179.9° |
| C14 | C15 | C16 | O1 | 71.3° | 0.1° |
| C14 | C15 | C17 | H | 118.2° | 120.0° |
| C14 | C15 | C17 | N2 | 59.2° | 54.7° |
| C15 | C14 | C13 | H12 | 174.0° | 58.6° |
| C15 | C14 | C13 | H13 | 66.5° | 178.7° |
| C14 | C15 | C17 | H18 | 60.7° | 65.1° |
| C14 | C15 | C17 | H19 | 179.1° | 174.6° |
| C15 | C14 | H14 | H15 | 119.5° | 120.0° |
| C15 | C16 | N3 | O1 | 176.9° | 180.0° |
| C16 | C15 | C17 | H | 118.4° | 120.1° |
| C16 | C15 | C17 | N2 | 177.4° | 174.6° |
| C15 | C16 | N3 | H17 | 176.9° | 0.0° |
| C15 | C16 | N3 | H16 | 3.0° | 180.0° |
| C16 | C15 | C17 | H18 | 62.7° | 54.8° |
| C16 | C15 | C17 | H19 | 57.5° | 65.5° |
| C16 | C15 | C14 | H14 | 58.9° | 61.3° |
| C16 | C15 | C14 | H15 | 60.7° | 58.6° |
| N3 | C16 | C15 | C17 | 126.9° | 60.1° |
| C16 | N3 | H17 | H16 | 180.0° | 180.0° |
| N3 | C16 | C15 | H | 8.6° | 60.0° |
| O1 | C16 | C15 | C17 | 50.1° | 119.9° |
| O1 | C16 | N3 | H17 | 0.0° | 180.0° |
| O1 | C16 | N3 | H16 | 180.0° | 0.0° |
| O1 | C16 | C15 | H | 168.4° | 120.0° |
| C15 | C17 | N2 | H18 | 119.9° | 119.8° |
| C15 | C17 | N2 | H19 | 119.9° | 119.8° |
| C15 | C17 | H18 | H19 | 120.4° | 120.3° |
| C17 | C15 | C14 | H14 | 62.4° | 58.6° |
| C17 | C15 | C14 | H15 | 178.0° | 178.5° |
| N2 | C17 | C15 | H | 59.0° | 65.4° |
| N2 | C17 | H18 | H19 | 120.4° | 120.4° |
| C17 | N2 | C12 | H10 | 64.0° | 173.4° |
| C17 | N2 | C12 | H11 | 176.5° | 66.3° |
| H12 | C13 | C14 | H14 | 53.8° | 178.7° |
| H12 | C13 | C14 | H15 | 65.9° | 61.4° |
| H12 | C13 | C12 | H10 | 51.4° | 54.4° |
| H12 | C13 | C12 | H11 | 68.0° | 174.7° |
| H13 | C13 | C14 | H14 | 173.4° | 61.3° |
| H13 | C13 | C14 | H15 | 53.7° | 58.6° |
| H13 | C13 | C12 | H10 | 171.0° | 65.7° |
| H13 | C13 | C12 | H11 | 51.6° | 54.6° |
| H | C15 | C17 | H18 | 178.8° | 174.8° |
| H | C15 | C17 | H19 | 60.9° | 54.5° |
| H | C15 | C14 | H14 | 179.4° | 178.7° |
| H | C15 | C14 | H15 | 59.7° | 61.4° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
