A1BPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N2 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C8 | sing | 1.54Å | 1.53Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C11 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C14 | sing | 1.47Å | 1.41Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.38Å | Aromatic |
| N | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 125.5° | 125.0° |
| C | N | N3 | 119.9° | 125.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| N | C1 | C2 | 106.5° | 107.9° |
| C1 | N | N3 | 114.3° | 110.0° |
| N | C1 | H4 | 126.8° | 126.1° |
| C1 | C2 | C3 | 135.1° | 134.8° |
| C1 | C2 | C14 | 104.5° | 106.4° |
| C2 | C1 | H4 | 126.8° | 126.0° |
| C2 | C3 | C4 | 121.8° | 120.2° |
| C2 | C3 | C11 | 118.2° | 119.5° |
| C3 | C2 | C14 | 120.5° | 118.8° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C4 | C3 | C11 | 119.8° | 120.2° |
| C3 | C4 | H6 | 108.4° | 109.5° |
| C3 | C4 | H5 | 108.5° | 109.5° |
| C4 | C5 | O | 121.0° | 120.0° |
| C4 | C5 | N1 | 117.0° | 120.0° |
| C5 | C4 | H6 | 108.5° | 109.4° |
| C5 | C4 | H5 | 108.4° | 109.4° |
| O | C5 | N1 | 121.9° | 120.0° |
| C5 | N1 | C6 | 121.9° | 125.6° |
| C5 | N1 | C10 | 125.8° | 125.7° |
| N1 | C6 | C7 | 103.2° | 104.8° |
| C6 | N1 | C10 | 112.2° | 108.7° |
| N1 | C6 | H7 | 111.0° | 110.4° |
| N1 | C6 | H8 | 111.0° | 110.4° |
| C6 | C7 | C8 | 103.8° | 101.6° |
| C7 | C6 | H7 | 111.0° | 110.4° |
| C7 | C6 | H8 | 111.0° | 110.4° |
| C6 | C7 | H9 | 110.9° | 111.0° |
| C6 | C7 | H10 | 110.9° | 111.0° |
| C7 | C8 | C9 | 115.3° | 110.7° |
| C7 | C8 | C10 | 102.3° | 103.0° |
| C8 | C7 | H9 | 110.9° | 111.0° |
| C8 | C7 | H10 | 110.9° | 111.0° |
| C7 | C8 | H | 108.5° | 110.7° |
| C8 | C9 | N2 | 115.9° | 120.0° |
| C8 | C9 | O1 | 121.2° | 120.0° |
| C9 | C8 | C10 | 113.1° | 110.8° |
| C9 | C8 | H | 108.7° | 110.7° |
| N2 | C9 | O1 | 122.8° | 120.0° |
| C9 | N2 | H12 | 120.0° | 120.1° |
| C9 | N2 | H11 | 120.0° | 120.0° |
| C8 | C10 | N1 | 103.0° | 107.3° |
| C10 | C8 | H | 108.6° | 110.9° |
| C8 | C10 | H13 | 111.1° | 109.9° |
| C8 | C10 | H14 | 111.1° | 109.8° |
| N1 | C10 | H13 | 111.1° | 109.9° |
| N1 | C10 | H14 | 111.0° | 109.9° |
| C3 | C11 | C12 | 121.6° | 121.8° |
| C3 | C11 | H15 | 119.2° | 119.1° |
| C11 | C12 | C13 | 120.5° | 121.8° |
| C12 | C11 | H15 | 119.2° | 119.1° |
| C11 | C12 | H16 | 119.8° | 119.1° |
| C12 | C13 | C14 | 119.6° | 119.6° |
| C12 | C13 | H17 | 120.2° | 120.2° |
| C13 | C12 | H16 | 119.7° | 119.1° |
| C13 | C14 | C2 | 119.6° | 118.5° |
| C13 | C14 | N3 | 128.9° | 134.7° |
| C14 | C13 | H17 | 120.2° | 120.2° |
| C2 | C14 | N3 | 111.5° | 106.8° |
| C14 | N3 | N | 103.2° | 108.9° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 110.4° |
| H9 | C7 | H10 | 109.5° | 110.9° |
| H13 | C10 | H14 | 109.5° | 110.0° |
| H12 | N2 | H11 | 120.0° | 120.0° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N3 | 174.5° | 180.0° |
| C | N | C1 | C2 | 173.8° | 180.0° |
| C | N | N3 | C14 | 174.2° | 180.0° |
| C | N | C1 | H4 | 6.2° | 0.0° |
| N | C | H2 | H1 | 120.0° | 120.1° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C1 | C2 | H4 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 179.0° | 180.0° |
| N | C1 | C2 | C14 | 0.5° | 0.0° |
| C1 | N | N3 | C14 | 0.6° | 0.0° |
| C1 | N | C | H2 | 174.2° | 89.9° |
| C1 | N | C | H1 | 65.8° | 150.0° |
| C1 | N | C | H3 | 54.2° | 30.0° |
| C1 | C2 | C3 | C14 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 7.9° | 0.0° |
| C1 | C2 | C3 | C11 | 177.6° | 180.0° |
| C1 | C2 | C14 | C13 | 179.6° | 180.0° |
| C1 | C2 | C14 | N3 | 0.1° | 0.0° |
| C2 | C1 | N | N3 | 0.7° | 0.0° |
| C2 | C3 | C4 | C11 | 174.4° | 179.9° |
| C2 | C3 | C4 | C5 | 69.4° | 85.0° |
| C2 | C3 | C11 | C12 | 2.4° | 0.1° |
| C3 | C2 | C14 | C13 | 0.0° | 0.0° |
| C3 | C2 | C14 | N3 | 179.4° | 180.0° |
| C2 | C3 | C4 | H6 | 51.2° | 34.9° |
| C2 | C3 | C4 | H5 | 170.0° | 155.0° |
| C2 | C3 | C11 | H15 | 177.6° | 180.0° |
| C3 | C2 | C1 | H4 | 1.1° | 0.0° |
| C3 | C4 | C5 | H6 | 120.6° | 120.0° |
| C3 | C4 | C5 | H5 | 120.6° | 120.0° |
| C3 | C4 | C5 | O | 47.1° | 0.0° |
| C3 | C4 | C5 | N1 | 135.2° | 180.0° |
| C4 | C3 | C11 | C12 | 172.2° | 180.0° |
| C4 | C3 | C2 | C14 | 172.8° | 180.0° |
| C3 | C4 | H6 | H5 | 118.2° | 120.1° |
| C4 | C3 | C11 | H15 | 7.8° | 0.0° |
| C4 | C5 | O | N1 | 177.6° | 180.0° |
| C4 | C5 | N1 | C6 | 174.8° | 0.0° |
| C4 | C5 | N1 | C10 | 1.5° | 179.7° |
| C5 | C4 | C3 | C11 | 116.2° | 95.0° |
| C5 | C4 | H6 | H5 | 118.1° | 119.9° |
| O | C5 | N1 | C6 | 2.9° | 180.0° |
| O | C5 | N1 | C10 | 179.2° | 0.3° |
| O | C5 | C4 | H6 | 167.7° | 120.0° |
| O | C5 | C4 | H5 | 73.5° | 120.1° |
| C5 | N1 | C6 | C10 | 176.8° | 179.7° |
| C5 | N1 | C6 | C7 | 169.5° | 156.1° |
| C5 | N1 | C10 | C8 | 166.1° | 179.2° |
| N1 | C5 | C4 | H6 | 14.6° | 60.0° |
| N1 | C5 | C4 | H5 | 104.2° | 60.0° |
| C5 | N1 | C6 | H7 | 50.5° | 37.3° |
| C5 | N1 | C6 | H8 | 71.5° | 85.0° |
| C5 | N1 | C10 | H13 | 75.0° | 61.3° |
| C5 | N1 | C10 | H14 | 47.1° | 59.8° |
| N1 | C6 | C7 | H7 | 119.0° | 118.8° |
| N1 | C6 | C7 | H8 | 119.0° | 118.8° |
| N1 | C6 | C7 | C8 | 28.8° | 37.0° |
| C6 | N1 | C10 | C8 | 17.3° | 1.1° |
| N1 | C6 | H7 | H8 | 122.9° | 122.3° |
| N1 | C6 | C7 | H9 | 90.3° | 81.1° |
| N1 | C6 | C7 | H10 | 147.9° | 155.1° |
| C6 | N1 | C10 | H13 | 101.6° | 118.4° |
| C6 | N1 | C10 | H14 | 136.3° | 120.5° |
| C6 | C7 | C8 | H9 | 119.1° | 118.1° |
| C6 | C7 | C8 | H10 | 119.1° | 118.0° |
| C6 | C7 | C8 | C9 | 162.7° | 153.9° |
| C6 | C7 | C8 | C10 | 39.5° | 35.5° |
| C7 | C6 | N1 | C10 | 7.2° | 24.2° |
| C7 | C6 | H7 | H8 | 122.9° | 122.3° |
| C6 | C7 | H9 | H10 | 122.6° | 123.9° |
| C6 | C7 | C8 | H | 75.2° | 83.0° |
| C7 | C8 | C9 | C10 | 117.2° | 113.6° |
| C7 | C8 | C9 | H | 122.0° | 123.1° |
| C7 | C8 | C9 | N2 | 112.0° | 61.4° |
| C7 | C8 | C9 | O1 | 70.6° | 118.6° |
| C7 | C8 | C10 | H | 114.6° | 118.4° |
| C7 | C8 | C10 | N1 | 34.3° | 22.2° |
| C8 | C7 | C6 | H7 | 147.8° | 155.8° |
| C8 | C7 | C6 | H8 | 90.2° | 81.8° |
| C8 | C7 | H9 | H10 | 122.6° | 123.9° |
| C7 | C8 | C10 | H13 | 84.6° | 141.6° |
| C7 | C8 | C10 | H14 | 153.3° | 97.2° |
| C8 | C9 | N2 | O1 | 177.3° | 179.9° |
| C9 | C8 | C10 | H | 120.8° | 123.2° |
| C9 | C8 | C10 | N1 | 159.0° | 140.5° |
| C9 | C8 | C7 | H9 | 43.6° | 35.8° |
| C9 | C8 | C7 | H10 | 78.3° | 88.1° |
| C9 | C8 | C10 | H13 | 40.0° | 100.0° |
| C9 | C8 | C10 | H14 | 82.1° | 21.1° |
| C8 | C9 | N2 | H12 | 177.3° | 0.0° |
| C8 | C9 | N2 | H11 | 2.7° | 180.0° |
| N2 | C9 | C8 | C10 | 130.7° | 175.0° |
| N2 | C9 | C8 | H | 10.0° | 61.6° |
| C9 | N2 | H12 | H11 | 180.0° | 179.9° |
| O1 | C9 | C8 | C10 | 46.6° | 5.1° |
| O1 | C9 | C8 | H | 167.3° | 118.3° |
| O1 | C9 | N2 | H12 | 0.0° | 179.9° |
| O1 | C9 | N2 | H11 | 180.0° | 0.0° |
| C8 | C10 | N1 | H13 | 119.0° | 119.5° |
| C8 | C10 | N1 | H14 | 119.0° | 119.4° |
| C10 | C8 | C7 | H9 | 79.6° | 82.6° |
| C10 | C8 | C7 | H10 | 158.5° | 153.5° |
| C8 | C10 | H13 | H14 | 123.0° | 121.0° |
| C10 | N1 | C6 | H7 | 126.2° | 143.0° |
| C10 | N1 | C6 | H8 | 111.8° | 94.6° |
| N1 | C10 | C8 | H | 80.2° | 96.3° |
| N1 | C10 | H13 | H14 | 123.0° | 121.1° |
| C3 | C11 | C12 | H15 | 180.0° | 179.9° |
| C3 | C11 | C12 | C13 | 1.3° | 0.1° |
| C11 | C3 | C2 | C14 | 1.7° | 0.1° |
| C11 | C3 | C4 | H6 | 123.2° | 145.0° |
| C11 | C3 | C4 | H5 | 4.4° | 24.9° |
| C3 | C11 | C12 | H16 | 178.7° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C11 | C12 | C13 | H17 | 179.5° | 179.9° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C12 | C13 | C14 | C2 | 1.2° | 0.0° |
| C12 | C13 | C14 | N3 | 178.1° | 180.0° |
| C13 | C12 | C11 | H15 | 178.7° | 180.0° |
| C13 | C14 | C2 | N3 | 179.5° | 180.0° |
| C13 | C14 | N3 | N | 179.1° | 180.0° |
| C14 | C13 | C12 | H16 | 179.5° | 179.9° |
| C2 | C14 | N3 | N | 0.3° | 0.0° |
| C2 | C14 | C13 | H17 | 178.8° | 180.0° |
| C14 | C2 | C1 | H4 | 179.5° | 180.0° |
| N3 | C14 | C13 | H17 | 1.8° | 0.0° |
| N3 | N | C1 | H4 | 179.3° | 180.0° |
| N3 | N | C | H2 | 0.0° | 90.0° |
| N3 | N | C | H1 | 120.0° | 30.0° |
| N3 | N | C | H3 | 120.0° | 150.0° |
| H7 | C6 | C7 | H9 | 28.7° | 37.8° |
| H7 | C6 | C7 | H10 | 93.1° | 86.1° |
| H8 | C6 | C7 | H9 | 150.7° | 160.1° |
| H8 | C6 | C7 | H10 | 28.9° | 36.2° |
| H9 | C7 | C8 | H | 165.7° | 158.9° |
| H10 | C7 | C8 | H | 43.9° | 35.0° |
| H | C8 | C10 | H13 | 160.8° | 23.2° |
| H | C8 | C10 | H14 | 38.7° | 144.4° |
| H17 | C13 | C12 | H16 | 0.5° | 0.0° |
| H15 | C11 | C12 | H16 | 1.3° | 0.1° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
