A1BPK
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 | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| 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 | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | sing | 1.54Å | 1.52Å | |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C16 | sing | 1.54Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | 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 | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | 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 | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | 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 | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| 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 | 115.8° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 109.6° | 109.5° |
| C | C1 | C16 | 113.8° | 109.4° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C2 | C1 | C16 | 111.5° | 109.2° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C2 | C1 | H | 107.1° | 109.5° |
| C2 | C3 | C4 | 109.6° | 109.3° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C4 | N1 | 110.2° | 108.8° |
| C3 | C4 | H7 | 109.3° | 109.6° |
| C3 | C4 | H8 | 109.3° | 109.7° |
| C4 | C3 | H6 | 109.4° | 109.5° |
| C4 | C3 | H5 | 109.5° | 109.5° |
| C4 | N1 | C5 | 117.6° | 120.6° |
| C4 | N1 | C16 | 116.4° | 118.8° |
| N1 | C4 | H7 | 109.3° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.1° | 120.0° |
| N1 | C5 | C6 | 118.2° | 120.0° |
| C5 | N1 | C16 | 125.6° | 120.6° |
| O1 | C5 | C6 | 119.7° | 120.0° |
| C5 | C6 | C7 | 109.3° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C6 | C7 | C8 | 121.7° | 119.9° |
| C6 | C7 | C12 | 119.3° | 119.9° |
| C7 | C6 | H9 | 109.5° | 109.5° |
| C7 | C6 | H10 | 109.5° | 109.5° |
| C7 | C8 | C9 | 120.4° | 119.9° |
| C8 | C7 | C12 | 118.9° | 120.3° |
| C7 | C8 | H11 | 119.7° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H11 | 119.8° | 120.1° |
| C8 | C9 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.2° |
| C9 | C10 | H13 | 120.0° | 119.9° |
| C10 | C9 | H12 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C10 | C11 | C15 | 129.8° | 130.4° |
| C11 | C10 | H13 | 120.1° | 119.9° |
| C11 | C12 | C7 | 120.5° | 119.8° |
| C11 | C12 | C13 | 111.0° | 109.8° |
| C12 | C11 | C15 | 110.0° | 109.8° |
| C7 | C12 | C13 | 128.3° | 130.4° |
| C12 | C13 | C14 | 104.0° | 105.2° |
| C12 | C13 | H15 | 110.8° | 110.3° |
| C12 | C13 | H14 | 110.8° | 110.3° |
| C13 | C14 | C15 | 107.1° | 102.4° |
| C14 | C13 | H15 | 110.8° | 110.3° |
| C14 | C13 | H14 | 110.8° | 110.4° |
| C13 | C14 | H17 | 110.0° | 110.8° |
| C13 | C14 | H16 | 110.1° | 110.8° |
| C14 | C15 | C11 | 103.7° | 105.2° |
| C14 | C15 | H19 | 110.9° | 110.3° |
| C14 | C15 | H18 | 110.9° | 110.3° |
| C15 | C14 | H17 | 110.1° | 110.8° |
| C15 | C14 | H16 | 110.0° | 110.8° |
| C11 | C15 | H19 | 110.9° | 110.0° |
| C11 | C15 | H18 | 110.9° | 110.6° |
| N1 | C16 | C1 | 112.4° | 108.5° |
| N1 | C16 | H21 | 108.7° | 109.6° |
| N1 | C16 | H20 | 108.8° | 109.6° |
| C1 | C16 | H21 | 108.7° | 109.7° |
| C1 | C16 | H20 | 108.7° | 109.8° |
| C16 | C1 | H | 107.1° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 110.3° |
| H19 | C15 | H18 | 109.5° | 110.2° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H21 | C16 | H20 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 120.0° |
| H17 | C14 | H16 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 174.0° | 179.9° |
| N | C | C1 | C2 | 113.2° | 180.0° |
| N | C | C1 | C16 | 121.2° | 60.4° |
| N | C | C1 | H | 2.9° | 59.8° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 61.3° | 0.1° |
| O | C | C1 | C16 | 64.3° | 119.8° |
| O | C | C1 | H | 177.3° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C16 | 126.9° | 119.8° |
| C | C1 | C2 | H | 116.2° | 120.1° |
| C | C1 | C2 | C3 | 179.6° | 178.7° |
| C | C1 | C16 | N1 | 170.4° | 174.7° |
| C | C1 | C16 | H | 118.5° | 120.1° |
| C | C1 | C2 | H4 | 60.2° | 61.2° |
| C | C1 | C2 | H3 | 59.4° | 58.7° |
| C | C1 | C16 | H21 | 69.2° | 65.6° |
| C | C1 | C16 | H20 | 50.0° | 54.9° |
| C1 | C | N | H1 | 174.3° | 0.1° |
| C1 | C | N | H2 | 5.7° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 120.1° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 59.6° | 61.4° |
| C2 | C1 | C16 | N1 | 45.8° | 54.9° |
| C2 | C1 | C16 | H | 116.9° | 120.0° |
| C1 | C2 | C3 | H6 | 60.4° | 178.6° |
| C1 | C2 | C3 | H5 | 179.7° | 58.6° |
| C1 | C2 | H4 | H3 | 119.4° | 120.0° |
| C2 | C1 | C16 | H21 | 166.2° | 174.5° |
| C2 | C1 | C16 | H20 | 74.6° | 64.9° |
| C2 | C3 | C4 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | H5 | 120.0° | 120.0° |
| C2 | C3 | C4 | N1 | 59.0° | 54.6° |
| C3 | C2 | C1 | C16 | 52.7° | 61.5° |
| C2 | C3 | C4 | H7 | 179.1° | 65.1° |
| C2 | C3 | C4 | H8 | 61.1° | 174.5° |
| C2 | C3 | H6 | H5 | 119.9° | 120.0° |
| C3 | C2 | H4 | H3 | 119.4° | 119.9° |
| C3 | C2 | C1 | H | 64.2° | 58.6° |
| C3 | C4 | N1 | H7 | 120.1° | 119.7° |
| C3 | C4 | N1 | H8 | 120.1° | 119.9° |
| C3 | C4 | N1 | C5 | 132.1° | 126.4° |
| C3 | C4 | N1 | C16 | 54.7° | 53.9° |
| C3 | C4 | H7 | H8 | 119.7° | 120.4° |
| C4 | C3 | H6 | H5 | 120.0° | 120.1° |
| C4 | C3 | C2 | H4 | 179.8° | 58.7° |
| C4 | C3 | C2 | H3 | 60.6° | 178.6° |
| C4 | N1 | C5 | C16 | 172.6° | 179.7° |
| C4 | N1 | C5 | O1 | 19.2° | 180.0° |
| C4 | N1 | C5 | C6 | 159.3° | 0.1° |
| C4 | N1 | C16 | C1 | 47.9° | 53.9° |
| N1 | C4 | H7 | H8 | 119.6° | 120.3° |
| N1 | C4 | C3 | H6 | 61.0° | 174.6° |
| N1 | C4 | C3 | H5 | 179.0° | 65.4° |
| C4 | N1 | C16 | H21 | 168.3° | 173.6° |
| C4 | N1 | C16 | H20 | 72.5° | 66.0° |
| N1 | C5 | O1 | C6 | 178.4° | 179.9° |
| N1 | C5 | C6 | C7 | 159.3° | 180.0° |
| C5 | N1 | C16 | C1 | 139.4° | 126.3° |
| C5 | N1 | C4 | H7 | 12.0° | 113.9° |
| C5 | N1 | C4 | H8 | 107.8° | 6.5° |
| N1 | C5 | C6 | H9 | 80.8° | 60.0° |
| N1 | C5 | C6 | H10 | 39.3° | 59.9° |
| C5 | N1 | C16 | H21 | 19.0° | 6.6° |
| C5 | N1 | C16 | H20 | 100.1° | 113.7° |
| O1 | C5 | C6 | C7 | 22.3° | 0.1° |
| O1 | C5 | N1 | C16 | 168.3° | 0.3° |
| O1 | C5 | C6 | H9 | 97.7° | 120.0° |
| O1 | C5 | C6 | H10 | 142.2° | 120.0° |
| C5 | C6 | C7 | H9 | 119.9° | 120.0° |
| C5 | C6 | C7 | H10 | 120.0° | 120.0° |
| C5 | C6 | C7 | C8 | 111.3° | 95.1° |
| C5 | C6 | C7 | C12 | 72.5° | 84.7° |
| C6 | C5 | N1 | C16 | 13.3° | 179.7° |
| C5 | C6 | H9 | H10 | 120.1° | 120.0° |
| C6 | C7 | C8 | C12 | 176.3° | 179.7° |
| C6 | C7 | C8 | C9 | 172.8° | 180.0° |
| C6 | C7 | C12 | C11 | 170.2° | 180.0° |
| C6 | C7 | C12 | C13 | 15.9° | 0.0° |
| C7 | C6 | H9 | H10 | 120.1° | 120.0° |
| C6 | C7 | C8 | H11 | 7.2° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.0° | 0.1° |
| C8 | C7 | C12 | C11 | 6.2° | 0.2° |
| C8 | C7 | C12 | C13 | 167.8° | 179.8° |
| C8 | C7 | C6 | H9 | 8.6° | 145.0° |
| C8 | C7 | C6 | H10 | 128.7° | 25.0° |
| C7 | C8 | C9 | H12 | 179.0° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.8° | 0.3° |
| C9 | C8 | C7 | C12 | 3.5° | 0.2° |
| C8 | C9 | C10 | H13 | 177.2° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | C15 | 175.8° | 180.0° |
| C10 | C9 | C8 | H11 | 179.0° | 180.0° |
| C10 | C11 | C12 | C15 | 176.5° | 179.8° |
| C10 | C11 | C12 | C7 | 4.4° | 0.0° |
| C10 | C11 | C12 | C13 | 170.5° | 180.0° |
| C10 | C11 | C15 | C14 | 163.8° | 162.8° |
| C10 | C11 | C15 | H19 | 77.1° | 78.3° |
| C10 | C11 | C15 | H18 | 44.7° | 43.7° |
| C11 | C10 | C9 | H12 | 177.2° | 179.8° |
| C11 | C12 | C7 | C13 | 174.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 17.2° |
| C12 | C11 | C15 | C14 | 20.2° | 16.9° |
| C12 | C11 | C10 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H15 | 119.3° | 101.7° |
| C11 | C12 | C13 | H14 | 119.0° | 136.2° |
| C12 | C11 | C15 | H19 | 98.9° | 102.0° |
| C12 | C11 | C15 | H18 | 139.2° | 136.0° |
| C7 | C12 | C13 | C14 | 174.6° | 162.8° |
| C7 | C12 | C11 | C15 | 172.1° | 179.8° |
| C12 | C7 | C6 | H9 | 167.6° | 35.3° |
| C12 | C7 | C6 | H10 | 47.5° | 155.3° |
| C12 | C7 | C8 | H11 | 176.5° | 179.8° |
| C7 | C12 | C13 | H15 | 66.3° | 78.3° |
| C7 | C12 | C13 | H14 | 55.5° | 43.8° |
| C12 | C13 | C14 | H15 | 119.1° | 118.9° |
| C12 | C13 | C14 | H14 | 119.1° | 118.9° |
| C12 | C13 | C14 | C15 | 12.4° | 26.2° |
| C13 | C12 | C11 | C15 | 13.0° | 0.2° |
| C12 | C13 | H15 | H14 | 122.5° | 122.1° |
| C12 | C13 | C14 | H17 | 132.0° | 144.4° |
| C12 | C13 | C14 | H16 | 107.2° | 92.1° |
| C13 | C14 | C15 | H17 | 119.6° | 118.2° |
| C13 | C14 | C15 | H16 | 119.7° | 118.3° |
| C13 | C14 | C15 | C11 | 19.4° | 26.1° |
| C14 | C13 | H15 | H14 | 122.5° | 122.2° |
| C13 | C14 | C15 | H19 | 99.7° | 92.5° |
| C13 | C14 | C15 | H18 | 138.5° | 145.4° |
| C13 | C14 | H17 | H16 | 121.1° | 123.5° |
| C14 | C15 | C11 | H19 | 119.1° | 118.9° |
| C14 | C15 | C11 | H18 | 119.1° | 119.1° |
| C15 | C14 | C13 | H15 | 106.7° | 92.7° |
| C15 | C14 | C13 | H14 | 131.5° | 145.1° |
| C14 | C15 | H19 | H18 | 122.7° | 122.1° |
| C15 | C14 | H17 | H16 | 121.1° | 123.5° |
| C15 | C11 | C10 | H13 | 4.2° | 0.3° |
| C11 | C15 | H19 | H18 | 122.7° | 122.2° |
| C11 | C15 | C14 | H17 | 139.0° | 144.3° |
| C11 | C15 | C14 | H16 | 100.2° | 92.2° |
| N1 | C16 | C1 | H21 | 120.4° | 119.7° |
| N1 | C16 | C1 | H20 | 120.5° | 119.8° |
| C16 | N1 | C4 | H7 | 174.8° | 65.9° |
| C16 | N1 | C4 | H8 | 65.4° | 173.8° |
| N1 | C16 | H21 | H20 | 118.7° | 120.3° |
| N1 | C16 | C1 | H | 71.1° | 65.2° |
| C16 | C1 | C2 | H4 | 172.9° | 58.5° |
| C16 | C1 | C2 | H3 | 67.5° | 178.5° |
| C1 | C16 | H21 | H20 | 118.7° | 120.7° |
| H7 | C4 | C3 | H6 | 59.1° | 54.8° |
| H7 | C4 | C3 | H5 | 60.9° | 174.9° |
| H8 | C4 | C3 | H6 | 178.9° | 65.6° |
| H8 | C4 | C3 | H5 | 59.0° | 54.5° |
| H11 | C8 | C9 | H12 | 1.0° | 0.0° |
| H13 | C10 | C9 | H12 | 2.8° | 0.1° |
| H15 | C13 | C14 | H17 | 12.9° | 25.4° |
| H15 | C13 | C14 | H16 | 133.6° | 149.0° |
| H14 | C13 | C14 | H17 | 108.9° | 96.7° |
| H14 | C13 | C14 | H16 | 11.9° | 26.9° |
| H19 | C15 | C14 | H17 | 20.0° | 25.6° |
| H19 | C15 | C14 | H16 | 140.7° | 149.2° |
| H18 | C15 | C14 | H17 | 101.9° | 96.4° |
| H18 | C15 | C14 | H16 | 18.8° | 27.1° |
| H6 | C3 | C2 | H4 | 59.8° | 61.3° |
| H6 | C3 | C2 | H3 | 179.4° | 58.6° |
| H5 | C3 | C2 | H4 | 60.2° | 178.7° |
| H5 | C3 | C2 | H3 | 59.5° | 61.4° |
| H4 | C2 | C1 | H | 56.0° | 178.6° |
| H3 | C2 | C1 | H | 175.6° | 61.4° |
| H21 | C16 | C1 | H | 49.3° | 54.5° |
| H20 | C16 | C1 | H | 168.4° | 175.0° |
