A1BRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.34Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | N1 | sing | 1.38Å | 1.41Å | |
| C6 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C6 | sing | 1.42Å | 1.46Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C14 | sing | 1.47Å | 1.46Å | |
| C14 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.1° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 115.4° | 109.5° |
| C | C1 | H4 | 108.0° | 109.5° |
| C | C1 | H3 | 108.0° | 109.5° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C1 | C2 | C14 | 110.8° | 109.5° |
| C2 | C1 | H4 | 108.0° | 109.5° |
| C2 | C1 | H3 | 108.0° | 109.5° |
| C1 | C2 | H | 108.5° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.2° |
| C3 | C2 | C14 | 108.7° | 109.3° |
| C3 | C2 | H | 108.8° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C4 | C5 | 112.2° | 109.3° |
| C3 | C4 | H7 | 108.8° | 109.5° |
| C3 | C4 | H8 | 108.8° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.6° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | C5 | N1 | 112.1° | 109.5° |
| C5 | C4 | H7 | 108.8° | 109.5° |
| C5 | C4 | H8 | 108.8° | 109.5° |
| C4 | C5 | H10 | 108.8° | 109.4° |
| C4 | C5 | H9 | 108.8° | 109.5° |
| C5 | N1 | C6 | 113.1° | 111.0° |
| C5 | N1 | C14 | 108.2° | 111.2° |
| N1 | C5 | H10 | 108.8° | 109.5° |
| N1 | C5 | H9 | 108.8° | 109.5° |
| N1 | C6 | N2 | 115.3° | 120.9° |
| N1 | C6 | C13 | 123.7° | 120.9° |
| C6 | N1 | C14 | 116.0° | 111.0° |
| C6 | N2 | C7 | 116.4° | 121.5° |
| N2 | C6 | C13 | 120.4° | 118.1° |
| N2 | C7 | N3 | 129.4° | 123.0° |
| N2 | C7 | H11 | 115.3° | 118.5° |
| C7 | N3 | C8 | 115.3° | 120.4° |
| N3 | C7 | H11 | 115.3° | 118.5° |
| N3 | C8 | C9 | 118.2° | 122.0° |
| N3 | C8 | C13 | 122.7° | 118.7° |
| C8 | C9 | C10 | 120.6° | 119.6° |
| C9 | C8 | C13 | 119.1° | 119.3° |
| C8 | C9 | H12 | 119.7° | 120.2° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H13 | 119.6° | 119.5° |
| C10 | C9 | H12 | 119.7° | 120.2° |
| C10 | C11 | C12 | 120.6° | 120.8° |
| C11 | C10 | H13 | 119.7° | 119.5° |
| C10 | C11 | H14 | 119.7° | 119.5° |
| C11 | C12 | C13 | 120.8° | 119.5° |
| C11 | C12 | H15 | 119.6° | 120.2° |
| C12 | C11 | H14 | 119.7° | 119.6° |
| C12 | C13 | C6 | 126.0° | 122.1° |
| C12 | C13 | C8 | 118.2° | 119.7° |
| C13 | C12 | H15 | 119.6° | 120.3° |
| C6 | C13 | C8 | 115.8° | 118.2° |
| N1 | C14 | C2 | 113.0° | 109.5° |
| N1 | C14 | H16 | 108.6° | 109.4° |
| N1 | C14 | H17 | 108.6° | 109.5° |
| C14 | C2 | H | 108.6° | 109.6° |
| C2 | C14 | H16 | 108.6° | 109.5° |
| C2 | C14 | H17 | 108.6° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.4° |
| H1 | N | H2 | 120.0° | 120.0° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 170.2° | 180.0° |
| N | C | C1 | C2 | 140.8° | 180.0° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| N | C | C1 | H4 | 20.0° | 60.0° |
| N | C | C1 | H3 | 98.3° | 60.0° |
| O | C | C1 | C2 | 48.2° | 0.0° |
| O | C | N | H1 | 0.0° | 0.0° |
| O | C | N | H2 | 180.0° | 180.0° |
| O | C | C1 | H4 | 169.1° | 120.0° |
| O | C | C1 | H3 | 72.7° | 120.0° |
| C | C1 | C2 | H4 | 120.8° | 120.0° |
| C | C1 | C2 | H3 | 120.9° | 120.0° |
| C | C1 | C2 | C3 | 148.2° | 65.0° |
| C | C1 | C2 | C14 | 90.6° | 175.2° |
| C1 | C | N | H1 | 170.8° | 180.0° |
| C1 | C | N | H2 | 9.2° | 0.0° |
| C | C1 | H4 | H3 | 117.3° | 120.0° |
| C | C1 | C2 | H | 28.5° | 55.1° |
| C1 | C2 | C3 | C14 | 122.3° | 119.9° |
| C1 | C2 | C3 | H | 119.5° | 120.1° |
| C1 | C2 | C3 | C4 | 173.3° | 177.6° |
| C1 | C2 | C14 | N1 | 178.3° | 179.1° |
| C1 | C2 | C14 | H | 119.1° | 120.0° |
| C2 | C1 | H4 | H3 | 117.3° | 120.0° |
| C1 | C2 | C14 | H16 | 61.2° | 59.2° |
| C1 | C2 | C14 | H17 | 57.7° | 60.9° |
| C1 | C2 | C3 | H6 | 53.0° | 62.5° |
| C1 | C2 | C3 | H5 | 66.4° | 57.7° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 119.9° |
| C2 | C3 | C4 | C5 | 50.2° | 57.6° |
| C3 | C2 | C14 | N1 | 59.0° | 59.1° |
| C3 | C2 | C14 | H | 118.2° | 120.0° |
| C2 | C3 | C4 | H7 | 170.6° | 62.3° |
| C2 | C3 | C4 | H8 | 70.3° | 177.6° |
| C3 | C2 | C1 | H4 | 90.9° | 175.0° |
| C3 | C2 | C1 | H3 | 27.4° | 55.0° |
| C3 | C2 | C14 | H16 | 61.5° | 60.8° |
| C3 | C2 | C14 | H17 | 179.6° | 179.2° |
| C2 | C3 | H6 | H5 | 119.2° | 120.1° |
| C3 | C4 | C5 | H7 | 120.4° | 119.9° |
| C3 | C4 | C5 | H8 | 120.4° | 120.0° |
| C3 | C4 | C5 | N1 | 54.4° | 59.1° |
| C4 | C3 | C2 | C14 | 51.0° | 57.7° |
| C3 | C4 | H7 | H8 | 118.7° | 120.1° |
| C3 | C4 | C5 | H10 | 66.0° | 179.2° |
| C3 | C4 | C5 | H9 | 174.8° | 60.9° |
| C4 | C3 | C2 | H | 67.1° | 62.4° |
| C4 | C3 | H6 | H5 | 119.1° | 120.2° |
| C4 | C5 | N1 | H10 | 120.4° | 120.0° |
| C4 | C5 | N1 | H9 | 120.4° | 120.0° |
| C4 | C5 | N1 | C6 | 171.0° | 174.1° |
| C4 | C5 | N1 | C14 | 59.0° | 61.7° |
| C5 | C4 | H7 | H8 | 118.8° | 120.1° |
| C4 | C5 | H10 | H9 | 118.8° | 120.0° |
| C5 | C4 | C3 | H6 | 70.1° | 177.6° |
| C5 | C4 | C3 | H5 | 170.4° | 62.2° |
| C5 | N1 | C6 | C14 | 125.8° | 124.3° |
| C5 | N1 | C6 | N2 | 109.0° | 62.2° |
| C5 | N1 | C6 | C13 | 62.2° | 117.9° |
| C5 | N1 | C14 | C2 | 62.6° | 61.7° |
| N1 | C5 | C4 | H7 | 174.8° | 60.8° |
| N1 | C5 | C4 | H8 | 66.0° | 179.1° |
| N1 | C5 | H10 | H9 | 118.8° | 120.0° |
| C5 | N1 | C14 | H16 | 58.0° | 58.3° |
| C5 | N1 | C14 | H17 | 176.9° | 178.2° |
| N1 | C6 | N2 | C13 | 171.5° | 180.0° |
| N1 | C6 | N2 | C7 | 168.7° | 180.0° |
| N1 | C6 | C13 | C12 | 9.4° | 0.0° |
| N1 | C6 | C13 | C8 | 168.4° | 180.0° |
| C6 | N1 | C14 | C2 | 169.1° | 174.2° |
| C6 | N1 | C5 | H10 | 68.6° | 54.1° |
| C6 | N1 | C5 | H9 | 50.6° | 65.8° |
| C6 | N1 | C14 | H16 | 70.4° | 65.9° |
| C6 | N1 | C14 | H17 | 48.6° | 54.1° |
| C6 | N2 | C7 | N3 | 3.1° | 0.0° |
| N2 | C6 | C13 | C12 | 179.8° | 180.0° |
| N2 | C6 | C13 | C8 | 2.4° | 0.0° |
| N2 | C6 | N1 | C14 | 16.8° | 62.1° |
| C6 | N2 | C7 | H11 | 176.9° | 180.0° |
| N2 | C7 | N3 | H11 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 2.6° | 0.1° |
| C7 | N2 | C6 | C13 | 2.8° | 0.0° |
| C7 | N3 | C8 | C9 | 176.9° | 180.0° |
| C7 | N3 | C8 | C13 | 1.9° | 0.1° |
| N3 | C8 | C9 | C13 | 178.8° | 179.9° |
| N3 | C8 | C9 | C10 | 179.5° | 179.9° |
| N3 | C8 | C13 | C12 | 179.9° | 180.0° |
| N3 | C8 | C13 | C6 | 1.9° | 0.0° |
| C8 | N3 | C7 | H11 | 177.4° | 180.0° |
| N3 | C8 | C9 | H12 | 0.5° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 1.1° | 0.0° |
| C9 | C8 | C13 | C6 | 176.9° | 180.0° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C8 | C13 | 0.7° | 0.0° |
| C9 | C10 | C11 | H14 | 179.5° | 180.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 179.8° | 179.9° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C6 | 177.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.8° | 0.1° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C12 | C13 | C6 | C8 | 177.8° | 180.0° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C6 | N1 | C14 | 172.0° | 117.8° |
| C6 | C13 | C12 | H15 | 3.0° | 0.0° |
| C8 | C13 | C12 | H15 | 179.2° | 180.0° |
| C13 | C8 | C9 | H12 | 179.4° | 179.9° |
| N1 | C14 | C2 | H16 | 120.5° | 119.9° |
| N1 | C14 | C2 | H17 | 120.6° | 120.0° |
| C14 | N1 | C5 | H10 | 61.3° | 178.3° |
| C14 | N1 | C5 | H9 | 179.5° | 58.3° |
| N1 | C14 | C2 | H | 59.2° | 60.9° |
| N1 | C14 | H16 | H17 | 118.4° | 119.9° |
| C14 | C2 | C1 | H4 | 30.2° | 55.2° |
| C14 | C2 | C1 | H3 | 148.5° | 64.8° |
| C2 | C14 | H16 | H17 | 118.4° | 120.1° |
| C14 | C2 | C3 | H6 | 69.3° | 177.6° |
| C14 | C2 | C3 | H5 | 171.3° | 62.2° |
| H7 | C4 | C5 | H10 | 54.4° | 59.3° |
| H7 | C4 | C5 | H9 | 64.8° | 179.2° |
| H7 | C4 | C3 | H6 | 50.3° | 57.6° |
| H7 | C4 | C3 | H5 | 69.2° | 177.8° |
| H8 | C4 | C5 | H10 | 173.6° | 60.8° |
| H8 | C4 | C5 | H9 | 54.4° | 59.1° |
| H8 | C4 | C3 | H6 | 169.5° | 62.5° |
| H8 | C4 | C3 | H5 | 50.0° | 57.7° |
| H13 | C10 | C11 | H14 | 0.5° | 0.0° |
| H13 | C10 | C9 | H12 | 0.2° | 0.1° |
| H4 | C1 | C2 | H | 149.4° | 64.9° |
| H3 | C1 | C2 | H | 92.3° | 175.1° |
| H | C2 | C14 | H16 | 179.8° | 179.2° |
| H | C2 | C14 | H17 | 61.3° | 59.2° |
| H | C2 | C3 | H6 | 172.6° | 57.6° |
| H | C2 | C3 | H5 | 53.1° | 177.7° |
| H15 | C12 | C11 | H14 | 0.0° | 0.0° |
