A1BPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| C4 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N4 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C11 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C14 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 120.2° | 126.0° |
| C | N | C14 | 128.3° | 125.9° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.4° |
| N | N1 | C1 | 106.3° | 109.8° |
| N1 | N | C14 | 111.5° | 108.1° |
| N1 | C1 | C2 | 111.3° | 108.6° |
| N1 | C1 | H4 | 124.3° | 125.7° |
| C1 | C2 | C3 | 137.2° | 133.5° |
| C1 | C2 | C14 | 104.4° | 106.9° |
| C2 | C1 | H4 | 124.4° | 125.7° |
| C2 | C3 | N2 | 116.3° | 120.3° |
| C2 | C3 | C11 | 119.8° | 119.6° |
| C3 | C2 | C14 | 118.4° | 119.5° |
| C3 | N2 | C4 | 122.5° | 120.1° |
| N2 | C3 | C11 | 123.5° | 120.2° |
| C3 | N2 | H5 | 118.7° | 119.9° |
| N2 | C4 | O | 122.3° | 120.0° |
| N2 | C4 | N3 | 115.9° | 120.1° |
| C4 | N2 | H5 | 118.7° | 120.0° |
| O | C4 | N3 | 121.7° | 120.0° |
| C4 | N3 | C5 | 117.6° | 120.7° |
| C4 | N3 | C10 | 126.2° | 120.6° |
| N3 | C5 | C6 | 109.3° | 108.8° |
| C5 | N3 | C10 | 115.2° | 118.8° |
| N3 | C5 | H7 | 109.5° | 109.6° |
| N3 | C5 | H6 | 109.5° | 109.6° |
| C5 | C6 | C7 | 110.3° | 109.3° |
| C6 | C5 | H7 | 109.5° | 109.6° |
| C6 | C5 | H6 | 109.5° | 109.6° |
| C5 | C6 | H8 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C6 | C7 | C8 | 111.8° | 109.5° |
| C7 | C6 | H8 | 109.3° | 109.5° |
| C7 | C6 | H9 | 109.3° | 109.5° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C7 | C8 | C9 | 109.7° | 109.5° |
| C7 | C8 | C10 | 108.8° | 109.3° |
| C8 | C7 | H10 | 108.9° | 109.4° |
| C8 | C7 | H11 | 108.9° | 109.5° |
| C7 | C8 | H | 107.8° | 109.4° |
| C8 | C9 | N4 | 116.0° | 120.0° |
| C8 | C9 | O1 | 121.0° | 120.0° |
| C9 | C8 | C10 | 114.5° | 109.5° |
| C9 | C8 | H | 108.0° | 109.5° |
| N4 | C9 | O1 | 122.8° | 120.0° |
| C9 | N4 | H13 | 120.0° | 120.0° |
| C9 | N4 | H12 | 120.0° | 120.0° |
| C8 | C10 | N3 | 110.1° | 108.8° |
| C10 | C8 | H | 107.8° | 109.5° |
| C8 | C10 | H14 | 109.3° | 109.6° |
| C8 | C10 | H15 | 109.3° | 109.6° |
| N3 | C10 | H14 | 109.3° | 109.6° |
| N3 | C10 | H15 | 109.3° | 109.6° |
| C3 | C11 | C12 | 120.4° | 120.4° |
| C3 | C11 | H16 | 119.8° | 119.8° |
| C11 | C12 | C13 | 120.9° | 120.7° |
| C12 | C11 | H16 | 119.8° | 119.8° |
| C11 | C12 | H17 | 119.6° | 119.6° |
| C12 | C13 | C14 | 118.4° | 120.0° |
| C12 | C13 | H18 | 120.8° | 120.0° |
| C13 | C12 | H17 | 119.6° | 119.7° |
| C13 | C14 | C2 | 122.0° | 119.7° |
| C13 | C14 | N | 131.5° | 133.7° |
| C14 | C13 | H18 | 120.8° | 120.0° |
| C2 | C14 | N | 106.5° | 106.6° |
| H7 | C5 | H6 | 109.4° | 109.7° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.7° |
| H13 | N4 | H12 | 120.0° | 120.0° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C14 | 179.7° | 180.0° |
| C | N | N1 | C1 | 179.9° | 180.0° |
| C | N | C14 | C13 | 0.3° | 0.0° |
| C | N | C14 | C2 | 179.9° | 180.0° |
| N | C | H3 | H2 | 120.0° | 120.0° |
| N | C | H3 | H1 | 120.0° | 120.0° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | N1 | C1 | C2 | 0.1° | 0.0° |
| N1 | N | C14 | C13 | 180.0° | 180.0° |
| N1 | N | C14 | C2 | 0.2° | 0.0° |
| N1 | N | C | H3 | 0.0° | 90.0° |
| N1 | N | C | H2 | 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° | 179.9° |
| N1 | C1 | C2 | C3 | 180.0° | 179.9° |
| N1 | C1 | C2 | C14 | 0.0° | 0.0° |
| C1 | N1 | N | C14 | 0.2° | 0.0° |
| C1 | C2 | C3 | C14 | 180.0° | 179.9° |
| C1 | C2 | C3 | N2 | 9.6° | 0.1° |
| C1 | C2 | C3 | C11 | 177.2° | 180.0° |
| C1 | C2 | C14 | C13 | 180.0° | 180.0° |
| C1 | C2 | C14 | N | 0.1° | 0.0° |
| C2 | C3 | N2 | C11 | 172.9° | 179.9° |
| C2 | C3 | N2 | C4 | 60.0° | 161.2° |
| C2 | C3 | C11 | C12 | 3.7° | 0.0° |
| C3 | C2 | C14 | C13 | 0.0° | 0.1° |
| C3 | C2 | C14 | N | 179.9° | 179.9° |
| C2 | C3 | N2 | H5 | 120.0° | 18.8° |
| C2 | C3 | C11 | H16 | 176.3° | 180.0° |
| C3 | C2 | C1 | H4 | 0.0° | 0.2° |
| C3 | N2 | C4 | H5 | 180.0° | 180.0° |
| C3 | N2 | C4 | O | 14.0° | 4.8° |
| C3 | N2 | C4 | N3 | 170.9° | 175.2° |
| N2 | C3 | C11 | C12 | 168.9° | 179.9° |
| N2 | C3 | C2 | C14 | 170.3° | 180.0° |
| N2 | C3 | C11 | H16 | 11.1° | 0.1° |
| N2 | C4 | O | N3 | 174.8° | 180.0° |
| N2 | C4 | N3 | C5 | 153.3° | 174.9° |
| N2 | C4 | N3 | C10 | 14.2° | 5.4° |
| C4 | N2 | C3 | C11 | 127.1° | 18.7° |
| O | C4 | N3 | C5 | 21.8° | 5.1° |
| O | C4 | N3 | C10 | 170.7° | 174.6° |
| O | C4 | N2 | H5 | 166.0° | 175.2° |
| C4 | N3 | C5 | C10 | 168.8° | 179.7° |
| C4 | N3 | C5 | C6 | 110.6° | 126.1° |
| C4 | N3 | C10 | C8 | 110.2° | 126.1° |
| C4 | N3 | C5 | H7 | 129.4° | 114.1° |
| C4 | N3 | C5 | H6 | 9.4° | 6.3° |
| C4 | N3 | C10 | H14 | 129.7° | 6.3° |
| C4 | N3 | C10 | H15 | 9.9° | 114.1° |
| N3 | C4 | N2 | H5 | 9.1° | 4.8° |
| N3 | C5 | C6 | H7 | 120.0° | 119.8° |
| N3 | C5 | C6 | H6 | 120.0° | 119.8° |
| N3 | C5 | C6 | C7 | 55.9° | 54.6° |
| C5 | N3 | C10 | C8 | 57.6° | 53.6° |
| N3 | C5 | H7 | H6 | 120.1° | 120.4° |
| N3 | C5 | C6 | H8 | 176.1° | 174.6° |
| N3 | C5 | C6 | H9 | 64.2° | 65.4° |
| C5 | N3 | C10 | H14 | 62.6° | 173.4° |
| C5 | N3 | C10 | H15 | 177.7° | 66.2° |
| C5 | C6 | C7 | H8 | 120.1° | 120.0° |
| C5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C5 | C6 | C7 | C8 | 57.2° | 61.3° |
| C6 | C5 | N3 | C10 | 58.2° | 53.6° |
| C6 | C5 | H7 | H6 | 120.1° | 120.3° |
| C5 | C6 | H8 | H9 | 119.6° | 120.1° |
| C5 | C6 | C7 | H10 | 63.1° | 58.6° |
| C5 | C6 | C7 | H11 | 177.6° | 178.6° |
| C6 | C7 | C8 | H10 | 120.4° | 120.0° |
| C6 | C7 | C8 | H11 | 120.4° | 120.1° |
| C6 | C7 | C8 | C9 | 178.7° | 178.7° |
| C6 | C7 | C8 | C10 | 55.3° | 61.3° |
| C7 | C6 | C5 | H7 | 64.1° | 65.2° |
| C7 | C6 | C5 | H6 | 175.9° | 174.4° |
| C7 | C6 | H8 | H9 | 119.6° | 120.0° |
| C6 | C7 | H10 | H11 | 118.9° | 120.1° |
| C6 | C7 | C8 | H | 61.3° | 58.7° |
| C7 | C8 | C9 | C10 | 122.6° | 119.9° |
| C7 | C8 | C9 | H | 117.2° | 120.0° |
| C7 | C8 | C9 | N4 | 114.7° | 180.0° |
| C7 | C8 | C9 | O1 | 59.9° | 0.1° |
| C7 | C8 | C10 | H | 116.6° | 119.9° |
| C7 | C8 | C10 | N3 | 53.7° | 54.6° |
| C8 | C7 | C6 | H8 | 177.3° | 178.7° |
| C8 | C7 | C6 | H9 | 62.9° | 58.7° |
| C8 | C7 | H10 | H11 | 118.9° | 119.9° |
| C7 | C8 | C10 | H14 | 66.4° | 174.4° |
| C7 | C8 | C10 | H15 | 173.8° | 65.2° |
| C8 | C9 | N4 | O1 | 174.5° | 180.0° |
| C9 | C8 | C10 | H | 120.2° | 120.1° |
| C9 | C8 | C10 | N3 | 176.8° | 174.6° |
| C9 | C8 | C7 | H10 | 60.9° | 61.3° |
| C9 | C8 | C7 | H11 | 58.4° | 58.6° |
| C9 | C8 | C10 | H14 | 56.7° | 65.6° |
| C9 | C8 | C10 | H15 | 63.1° | 54.8° |
| C8 | C9 | N4 | H13 | 174.5° | 0.1° |
| C8 | C9 | N4 | H12 | 5.5° | 180.0° |
| N4 | C9 | C8 | C10 | 122.6° | 60.2° |
| N4 | C9 | C8 | H | 2.5° | 60.0° |
| C9 | N4 | H13 | H12 | 180.0° | 179.9° |
| O1 | C9 | C8 | C10 | 62.8° | 119.8° |
| O1 | C9 | C8 | H | 177.1° | 120.0° |
| O1 | C9 | N4 | H13 | 0.0° | 180.0° |
| O1 | C9 | N4 | H12 | 180.0° | 0.0° |
| C8 | C10 | N3 | H14 | 120.1° | 119.8° |
| C8 | C10 | N3 | H15 | 120.1° | 119.8° |
| C10 | C8 | C7 | H10 | 65.1° | 58.7° |
| C10 | C8 | C7 | H11 | 175.7° | 178.6° |
| C8 | C10 | H14 | H15 | 119.7° | 120.4° |
| C10 | N3 | C5 | H7 | 61.8° | 66.2° |
| C10 | N3 | C5 | H6 | 178.2° | 173.4° |
| N3 | C10 | C8 | H | 62.9° | 65.3° |
| N3 | C10 | H14 | H15 | 119.7° | 120.4° |
| C3 | C11 | C12 | H16 | 180.0° | 180.0° |
| C3 | C11 | C12 | C13 | 1.8° | 0.1° |
| C11 | C3 | C2 | C14 | 2.8° | 0.1° |
| C11 | C3 | N2 | H5 | 52.9° | 161.3° |
| C3 | C11 | C12 | H17 | 178.3° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.0° | 0.1° |
| C11 | C12 | C13 | H18 | 179.0° | 179.9° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C2 | 1.9° | 0.0° |
| C12 | C13 | C14 | N | 177.9° | 180.0° |
| C13 | C12 | C11 | H16 | 178.2° | 179.9° |
| C13 | C14 | C2 | N | 179.8° | 180.0° |
| C14 | C13 | C12 | H17 | 179.0° | 180.0° |
| C2 | C14 | C13 | H18 | 178.1° | 180.0° |
| C14 | C2 | C1 | H4 | 180.0° | 179.9° |
| N | C14 | C13 | H18 | 2.1° | 0.0° |
| C14 | N | C | H3 | 179.7° | 90.0° |
| C14 | N | C | H2 | 59.7° | 30.0° |
| C14 | N | C | H1 | 60.3° | 150.0° |
| H7 | C5 | C6 | H8 | 56.1° | 54.8° |
| H7 | C5 | C6 | H9 | 175.8° | 174.8° |
| H6 | C5 | C6 | H8 | 63.9° | 65.6° |
| H6 | C5 | C6 | H9 | 55.8° | 54.5° |
| H8 | C6 | C7 | H10 | 57.0° | 61.4° |
| H8 | C6 | C7 | H11 | 62.3° | 58.7° |
| H9 | C6 | C7 | H10 | 176.7° | 178.6° |
| H9 | C6 | C7 | H11 | 57.4° | 61.3° |
| H10 | C7 | C8 | H | 178.3° | 178.7° |
| H11 | C7 | C8 | H | 59.0° | 61.4° |
| H | C8 | C10 | H14 | 176.9° | 54.5° |
| H | C8 | C10 | H15 | 57.1° | 174.9° |
| H18 | C13 | C12 | H17 | 1.0° | 0.0° |
| H16 | C11 | C12 | H17 | 1.8° | 0.0° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
