A1BRW
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 | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C12 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C13 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | 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 | 115.9° | 120.0° |
| C | N | H2 | 120.0° | 120.1° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.6° | 109.5° |
| C | C1 | C14 | 112.9° | 109.4° |
| C | C1 | H | 108.3° | 109.5° |
| C1 | C2 | C3 | 112.6° | 109.6° |
| C2 | C1 | C14 | 107.6° | 109.2° |
| C1 | C2 | H5 | 108.7° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.4° |
| C2 | C1 | H | 108.1° | 109.5° |
| C2 | C3 | C4 | 111.6° | 109.4° |
| C2 | C3 | H7 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.7° | 109.5° |
| C3 | C2 | H4 | 108.7° | 109.5° |
| C3 | C4 | N1 | 110.7° | 108.8° |
| C3 | C4 | H9 | 109.2° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H7 | 108.9° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | N1 | C5 | 126.5° | 120.6° |
| C4 | N1 | C14 | 112.8° | 118.7° |
| N1 | C4 | H9 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 121.7° | 120.0° |
| N1 | C5 | C6 | 117.3° | 120.0° |
| C5 | N1 | C14 | 120.6° | 120.7° |
| O1 | C5 | C6 | 120.9° | 120.0° |
| C5 | C6 | C7 | 112.2° | 109.4° |
| C5 | C6 | H11 | 108.8° | 109.4° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C6 | C7 | C13 | 121.8° | 120.1° |
| C7 | C6 | H11 | 108.8° | 109.5° |
| C7 | C6 | H10 | 108.8° | 109.5° |
| C7 | C8 | C9 | 121.7° | 120.8° |
| C8 | C7 | C13 | 117.2° | 119.8° |
| C7 | C8 | H12 | 119.2° | 119.6° |
| C8 | C9 | C10 | 120.4° | 120.6° |
| C9 | C8 | H12 | 119.2° | 119.6° |
| C8 | C9 | H13 | 119.8° | 119.7° |
| C9 | C10 | C11 | 119.8° | 119.6° |
| C9 | C10 | H14 | 120.1° | 120.1° |
| C10 | C9 | H13 | 119.8° | 119.7° |
| C10 | C11 | C12 | 136.9° | 134.0° |
| C10 | C11 | C13 | 118.9° | 119.7° |
| C11 | C10 | H14 | 120.1° | 120.2° |
| C11 | C12 | N2 | 111.4° | 107.8° |
| C12 | C11 | C13 | 104.2° | 106.3° |
| C11 | C12 | H15 | 124.3° | 126.1° |
| C12 | N2 | N3 | 106.2° | 110.1° |
| N2 | C12 | H15 | 124.3° | 126.1° |
| N2 | N3 | C13 | 111.6° | 109.1° |
| N2 | N3 | H1 | 124.2° | 125.5° |
| N3 | C13 | C7 | 131.2° | 133.9° |
| N3 | C13 | C11 | 106.7° | 106.7° |
| C13 | N3 | H1 | 124.2° | 125.4° |
| C7 | C13 | C11 | 122.0° | 119.4° |
| N1 | C14 | C1 | 108.9° | 108.6° |
| N1 | C14 | H17 | 109.6° | 109.6° |
| N1 | C14 | H16 | 109.6° | 109.6° |
| C1 | C14 | H17 | 109.6° | 109.6° |
| C1 | C14 | H16 | 109.6° | 109.9° |
| C14 | C1 | H | 108.2° | 109.6° |
| H9 | C4 | H8 | 109.4° | 109.6° |
| H11 | C6 | H10 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H17 | C14 | H16 | 109.5° | 109.6° |
| H2 | N | H3 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.8° | 179.9° |
| N | C | C1 | C2 | 109.4° | 180.0° |
| N | C | C1 | C14 | 129.3° | 60.3° |
| N | C | C1 | H | 9.5° | 59.9° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| O | C | C1 | C2 | 70.8° | 0.0° |
| O | C | C1 | C14 | 50.5° | 119.7° |
| O | C | C1 | H | 170.3° | 120.0° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 124.3° | 119.8° |
| C | C1 | C2 | H | 119.0° | 120.1° |
| C | C1 | C2 | C3 | 179.2° | 178.7° |
| C | C1 | C14 | N1 | 175.7° | 174.7° |
| C | C1 | C14 | H | 119.9° | 120.2° |
| C | C1 | C2 | H5 | 60.4° | 61.2° |
| C | C1 | C2 | H4 | 58.7° | 58.6° |
| C | C1 | C14 | H17 | 55.8° | 65.6° |
| C | C1 | C14 | H16 | 64.3° | 54.9° |
| C1 | C | N | H2 | 179.8° | 0.0° |
| C1 | C | N | H3 | 0.2° | 180.0° |
| C1 | C2 | C3 | H5 | 120.5° | 120.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 50.1° | 61.3° |
| C2 | C1 | C14 | N1 | 60.7° | 54.8° |
| C2 | C1 | C14 | H | 116.6° | 119.9° |
| C1 | C2 | C3 | H7 | 70.3° | 178.7° |
| C1 | C2 | C3 | H6 | 170.4° | 58.6° |
| C1 | C2 | H5 | H4 | 118.5° | 119.9° |
| C2 | C1 | C14 | H17 | 179.4° | 174.5° |
| C2 | C1 | C14 | H16 | 59.2° | 65.0° |
| C2 | C3 | C4 | H7 | 120.3° | 120.0° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 49.7° | 54.6° |
| C3 | C2 | C1 | C14 | 54.8° | 61.5° |
| C2 | C3 | C4 | H9 | 169.9° | 65.1° |
| C2 | C3 | C4 | H8 | 70.5° | 174.5° |
| C2 | C3 | H7 | H6 | 119.0° | 120.1° |
| C3 | C2 | H5 | H4 | 118.6° | 120.0° |
| C3 | C2 | C1 | H | 61.9° | 58.6° |
| C3 | C4 | N1 | H9 | 120.2° | 119.7° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 119.2° | 126.4° |
| C3 | C4 | N1 | C14 | 58.5° | 53.8° |
| C3 | C4 | H9 | H8 | 119.5° | 120.5° |
| C4 | C3 | H7 | H6 | 119.0° | 120.0° |
| C4 | C3 | C2 | H5 | 170.5° | 58.7° |
| C4 | C3 | C2 | H4 | 70.4° | 178.7° |
| C4 | N1 | C5 | C14 | 177.6° | 179.7° |
| C4 | N1 | C5 | O1 | 171.4° | 180.0° |
| C4 | N1 | C5 | C6 | 10.2° | 0.0° |
| C4 | N1 | C14 | C1 | 64.9° | 53.9° |
| N1 | C4 | H9 | H8 | 119.4° | 120.3° |
| N1 | C4 | C3 | H7 | 70.6° | 174.6° |
| N1 | C4 | C3 | H6 | 170.0° | 65.4° |
| C4 | N1 | C14 | H17 | 175.2° | 173.6° |
| C4 | N1 | C14 | H16 | 55.0° | 66.1° |
| N1 | C5 | O1 | C6 | 178.4° | 180.0° |
| N1 | C5 | C6 | C7 | 159.4° | 180.0° |
| C5 | N1 | C14 | C1 | 113.1° | 126.4° |
| C5 | N1 | C4 | H9 | 1.0° | 113.8° |
| C5 | N1 | C4 | H8 | 120.6° | 6.5° |
| N1 | C5 | C6 | H11 | 39.0° | 60.1° |
| N1 | C5 | C6 | H10 | 80.2° | 60.0° |
| C5 | N1 | C14 | H17 | 6.9° | 6.7° |
| C5 | N1 | C14 | H16 | 127.0° | 113.7° |
| O1 | C5 | C6 | C7 | 22.2° | 0.0° |
| O1 | C5 | N1 | C14 | 6.3° | 0.3° |
| O1 | C5 | C6 | H11 | 142.6° | 120.0° |
| O1 | C5 | C6 | H10 | 98.2° | 120.0° |
| C5 | C6 | C7 | H11 | 120.4° | 119.9° |
| C5 | C6 | C7 | H10 | 120.4° | 120.0° |
| C5 | C6 | C7 | C8 | 123.6° | 95.1° |
| C5 | C6 | C7 | C13 | 57.2° | 85.0° |
| C6 | C5 | N1 | C14 | 172.2° | 179.7° |
| C5 | C6 | H11 | H10 | 118.8° | 120.0° |
| C6 | C7 | C8 | C13 | 179.2° | 179.9° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C13 | N3 | 3.1° | 0.1° |
| C6 | C7 | C13 | C11 | 179.8° | 180.0° |
| C7 | C6 | H11 | H10 | 118.7° | 120.1° |
| C6 | C7 | C8 | H12 | 0.4° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C13 | N3 | 176.1° | 180.0° |
| C8 | C7 | C13 | C11 | 0.6° | 0.0° |
| C8 | C7 | C6 | H11 | 116.0° | 145.0° |
| C8 | C7 | C6 | H10 | 3.2° | 24.9° |
| C7 | C8 | C9 | H13 | 179.4° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.5° | 0.2° |
| C9 | C8 | C7 | C13 | 1.2° | 0.1° |
| C8 | C9 | C10 | H14 | 179.5° | 179.6° |
| C9 | C10 | C11 | H14 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 176.1° | 179.4° |
| C9 | C10 | C11 | C13 | 1.0° | 0.1° |
| C10 | C9 | C8 | H12 | 179.3° | 179.9° |
| C10 | C11 | C12 | C13 | 177.4° | 179.6° |
| C10 | C11 | C12 | N2 | 177.1° | 180.0° |
| C10 | C11 | C13 | N3 | 177.9° | 179.9° |
| C10 | C11 | C13 | C7 | 0.5° | 0.1° |
| C10 | C11 | C12 | H15 | 2.9° | 0.2° |
| C11 | C10 | C9 | H13 | 179.5° | 180.0° |
| C11 | C12 | N2 | H15 | 180.0° | 179.8° |
| C11 | C12 | N2 | N3 | 0.4° | 0.3° |
| C12 | C11 | C13 | N3 | 0.1° | 0.4° |
| C12 | C11 | C13 | C7 | 177.5° | 179.6° |
| C12 | C11 | C10 | H14 | 4.0° | 0.0° |
| C12 | N2 | N3 | C13 | 0.3° | 0.0° |
| N2 | C12 | C11 | C13 | 0.3° | 0.4° |
| C12 | N2 | N3 | H1 | 179.7° | 179.7° |
| N2 | N3 | C13 | H1 | 180.0° | 179.7° |
| N2 | N3 | C13 | C7 | 176.9° | 179.7° |
| N2 | N3 | C13 | C11 | 0.2° | 0.2° |
| N3 | N2 | C12 | H15 | 179.6° | 180.0° |
| N3 | C13 | C7 | C11 | 176.7° | 180.0° |
| C7 | C13 | N3 | H1 | 3.1° | 0.0° |
| C13 | C7 | C6 | H11 | 63.2° | 34.9° |
| C13 | C7 | C6 | H10 | 177.6° | 155.0° |
| C13 | C7 | C8 | H12 | 178.8° | 180.0° |
| C11 | C13 | N3 | H1 | 179.8° | 180.0° |
| C13 | C11 | C10 | H14 | 179.0° | 179.6° |
| C13 | C11 | C12 | H15 | 179.7° | 179.8° |
| N1 | C14 | C1 | H17 | 119.9° | 119.7° |
| N1 | C14 | C1 | H16 | 119.9° | 119.8° |
| C14 | N1 | C4 | H9 | 178.8° | 65.9° |
| C14 | N1 | C4 | H8 | 61.6° | 173.8° |
| N1 | C14 | H17 | H16 | 120.3° | 120.3° |
| N1 | C14 | C1 | H | 55.9° | 65.1° |
| C14 | C1 | C2 | H5 | 175.3° | 58.6° |
| C14 | C1 | C2 | H4 | 65.7° | 178.5° |
| C1 | C14 | H17 | H16 | 120.3° | 120.6° |
| H9 | C4 | C3 | H7 | 49.6° | 54.9° |
| H9 | C4 | C3 | H6 | 69.8° | 174.9° |
| H8 | C4 | C3 | H7 | 169.2° | 65.5° |
| H8 | C4 | C3 | H6 | 49.9° | 54.5° |
| H12 | C8 | C9 | H13 | 0.6° | 0.1° |
| H14 | C10 | C9 | H13 | 0.5° | 0.5° |
| H7 | C3 | C2 | H5 | 50.2° | 61.3° |
| H7 | C3 | C2 | H4 | 169.3° | 58.7° |
| H6 | C3 | C2 | H5 | 69.1° | 178.6° |
| H6 | C3 | C2 | H4 | 50.0° | 61.4° |
| H5 | C2 | C1 | H | 58.6° | 178.6° |
| H4 | C2 | C1 | H | 177.7° | 61.5° |
| H17 | C14 | C1 | H | 64.0° | 54.6° |
| H16 | C14 | C1 | H | 175.8° | 175.1° |
