A1BRV
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 | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C3 | sing | 1.34Å | 1.35Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.38Å | |
| C11 | O2 | sing | 1.44Å | 1.46Å | |
| C12 | C11 | sing | 1.55Å | 1.53Å | |
| C9 | C12 | sing | 1.52Å | 1.51Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.54Å | 1.53Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | 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 | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å |
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 | 114.6° | 110.9° |
| C | C1 | C13 | 112.7° | 111.2° |
| C | C1 | H | 109.0° | 110.9° |
| C1 | C2 | C3 | 102.6° | 104.3° |
| C2 | C1 | C13 | 102.7° | 101.9° |
| C1 | C2 | H4 | 111.2° | 110.1° |
| C1 | C2 | H3 | 111.1° | 110.9° |
| C2 | C1 | H | 108.8° | 111.0° |
| C2 | C3 | O1 | 127.2° | 125.0° |
| C2 | C3 | N1 | 108.1° | 110.1° |
| C3 | C2 | H4 | 111.1° | 110.5° |
| C3 | C2 | H3 | 111.2° | 110.5° |
| O1 | C3 | N1 | 124.7° | 124.9° |
| C3 | N1 | C4 | 124.0° | 124.4° |
| C3 | N1 | C13 | 113.1° | 111.3° |
| N1 | C4 | C5 | 114.4° | 109.5° |
| C4 | N1 | C13 | 122.7° | 124.3° |
| N1 | C4 | H5 | 108.3° | 109.5° |
| N1 | C4 | H6 | 108.2° | 109.4° |
| C4 | C5 | C6 | 121.9° | 119.9° |
| C4 | C5 | C10 | 119.7° | 119.9° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| C5 | C4 | H6 | 108.3° | 109.4° |
| C5 | C6 | C7 | 121.1° | 120.4° |
| C6 | C5 | C10 | 118.3° | 120.2° |
| C5 | C6 | H7 | 119.5° | 119.8° |
| C6 | C7 | C8 | 119.8° | 119.8° |
| C7 | C6 | H7 | 119.5° | 119.8° |
| C6 | C7 | H8 | 120.1° | 120.1° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C8 | C7 | H8 | 120.1° | 120.1° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.8° |
| C8 | C9 | C12 | 131.8° | 132.1° |
| C9 | C8 | H9 | 120.0° | 120.1° |
| C9 | C10 | C5 | 120.8° | 118.9° |
| C9 | C10 | O2 | 113.7° | 111.2° |
| C10 | C9 | C12 | 108.2° | 107.0° |
| C5 | C10 | O2 | 125.5° | 129.9° |
| C10 | O2 | C11 | 106.9° | 109.2° |
| O2 | C11 | C12 | 107.9° | 102.8° |
| O2 | C11 | H10 | 109.8° | 110.7° |
| O2 | C11 | H11 | 109.9° | 110.7° |
| C11 | C12 | C9 | 102.2° | 102.0° |
| C12 | C11 | H10 | 109.9° | 110.7° |
| C12 | C11 | H11 | 109.9° | 110.9° |
| C11 | C12 | H12 | 111.3° | 111.0° |
| C11 | C12 | H13 | 111.3° | 110.9° |
| C9 | C12 | H12 | 111.3° | 111.1° |
| C9 | C12 | H13 | 111.3° | 110.8° |
| N1 | C13 | C1 | 101.6° | 105.4° |
| N1 | C13 | H15 | 111.4° | 110.3° |
| N1 | C13 | H14 | 111.4° | 110.2° |
| C1 | C13 | H15 | 111.4° | 110.3° |
| C1 | C13 | H14 | 111.4° | 110.3° |
| C13 | C1 | H | 108.8° | 110.6° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 110.2° |
| H4 | C2 | H3 | 109.5° | 110.4° |
| H1 | N | H2 | 120.0° | 120.0° |
| H10 | C11 | H11 | 109.5° | 110.7° |
| H12 | C12 | H13 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 175.3° | 179.9° |
| N | C | C1 | C2 | 122.8° | 61.5° |
| N | C | C1 | C13 | 120.3° | 174.1° |
| N | C | C1 | H | 0.6° | 62.3° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 61.7° | 118.6° |
| O | C | C1 | C13 | 55.3° | 6.0° |
| O | C | C1 | H | 176.2° | 117.6° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 122.6° | 118.4° |
| C | C1 | C2 | H | 122.2° | 123.8° |
| C | C1 | C2 | C3 | 155.1° | 142.9° |
| C | C1 | C13 | N1 | 156.1° | 143.5° |
| C | C1 | C13 | H | 121.0° | 123.7° |
| C | C1 | C13 | H15 | 85.2° | 97.5° |
| C | C1 | C13 | H14 | 37.3° | 24.5° |
| C | C1 | C2 | H4 | 86.0° | 24.3° |
| C | C1 | C2 | H3 | 36.2° | 98.1° |
| C1 | C | N | H1 | 175.5° | 0.0° |
| C1 | C | N | H2 | 4.5° | 180.0° |
| C1 | C2 | C3 | H4 | 118.9° | 118.3° |
| C1 | C2 | C3 | H3 | 118.9° | 119.2° |
| C1 | C2 | C3 | O1 | 161.9° | 164.1° |
| C1 | C2 | C3 | N1 | 20.9° | 15.9° |
| C2 | C1 | C13 | N1 | 32.2° | 25.2° |
| C2 | C1 | C13 | H | 115.2° | 118.1° |
| C2 | C1 | C13 | H15 | 151.0° | 144.2° |
| C2 | C1 | C13 | H14 | 86.5° | 93.8° |
| C1 | C2 | H4 | H3 | 123.2° | 122.8° |
| C2 | C3 | O1 | N1 | 176.8° | 180.0° |
| C2 | C3 | N1 | C4 | 175.3° | 179.6° |
| C2 | C3 | N1 | C13 | 0.2° | 0.6° |
| C3 | C2 | C1 | C13 | 32.5° | 24.5° |
| C3 | C2 | H4 | H3 | 123.2° | 122.5° |
| C3 | C2 | C1 | H | 82.7° | 93.3° |
| O1 | C3 | N1 | C4 | 2.0° | 0.4° |
| O1 | C3 | N1 | C13 | 177.1° | 179.4° |
| O1 | C3 | C2 | H4 | 43.0° | 77.6° |
| O1 | C3 | C2 | H3 | 79.2° | 44.9° |
| C3 | N1 | C4 | C13 | 174.7° | 179.8° |
| C3 | N1 | C4 | C5 | 114.3° | 90.0° |
| C3 | N1 | C13 | C1 | 21.0° | 17.0° |
| C3 | N1 | C4 | H5 | 6.4° | 150.0° |
| C3 | N1 | C4 | H6 | 124.9° | 30.0° |
| C3 | N1 | C13 | H15 | 139.7° | 136.0° |
| C3 | N1 | C13 | H14 | 97.7° | 102.0° |
| N1 | C3 | C2 | H4 | 139.8° | 102.4° |
| N1 | C3 | C2 | H3 | 98.0° | 135.1° |
| N1 | C4 | C5 | H5 | 120.7° | 120.0° |
| N1 | C4 | C5 | H6 | 120.7° | 119.9° |
| N1 | C4 | C5 | C6 | 17.6° | 100.0° |
| N1 | C4 | C5 | C10 | 165.6° | 79.7° |
| C4 | N1 | C13 | C1 | 163.8° | 163.2° |
| N1 | C4 | H5 | H6 | 117.7° | 120.0° |
| C4 | N1 | C13 | H15 | 45.1° | 44.2° |
| C4 | N1 | C13 | H14 | 77.5° | 77.7° |
| C4 | C5 | C6 | C10 | 176.8° | 179.7° |
| C4 | C5 | C6 | C7 | 176.4° | 180.0° |
| C4 | C5 | C10 | C9 | 174.9° | 179.9° |
| C4 | C5 | C10 | O2 | 5.5° | 0.7° |
| C5 | C4 | N1 | C13 | 71.0° | 89.8° |
| C5 | C4 | H5 | H6 | 117.8° | 120.0° |
| C4 | C5 | C6 | H7 | 3.6° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.2° |
| C6 | C5 | C10 | C9 | 2.0° | 0.2° |
| C6 | C5 | C10 | O2 | 177.6° | 179.6° |
| C6 | C5 | C4 | H5 | 103.1° | 140.0° |
| C6 | C5 | C4 | H6 | 138.3° | 20.0° |
| C5 | C6 | C7 | H8 | 179.3° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C5 | C10 | 0.4° | 0.3° |
| C6 | C7 | C8 | H9 | 179.8° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.2° |
| C7 | C8 | C9 | C12 | 175.1° | 178.4° |
| C8 | C7 | C6 | H7 | 179.3° | 179.8° |
| C8 | C9 | C10 | C12 | 177.2° | 178.9° |
| C8 | C9 | C10 | C5 | 2.5° | 0.0° |
| C8 | C9 | C10 | O2 | 177.1° | 179.5° |
| C8 | C9 | C12 | C11 | 173.5° | 163.8° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C8 | C9 | C12 | H12 | 67.6° | 45.5° |
| C8 | C9 | C12 | H13 | 54.7° | 78.1° |
| C9 | C10 | C5 | O2 | 179.6° | 179.4° |
| C9 | C10 | O2 | C11 | 1.4° | 19.4° |
| C10 | C9 | C12 | C11 | 9.7° | 14.9° |
| C10 | C9 | C8 | H9 | 178.6° | 179.8° |
| C10 | C9 | C12 | H12 | 109.1° | 133.2° |
| C10 | C9 | C12 | H13 | 128.6° | 103.2° |
| C5 | C10 | O2 | C11 | 178.2° | 161.1° |
| C5 | C10 | C9 | C12 | 174.7° | 178.9° |
| C10 | C5 | C4 | H5 | 73.7° | 40.3° |
| C10 | C5 | C4 | H6 | 44.9° | 160.3° |
| C10 | C5 | C6 | H7 | 179.6° | 179.7° |
| C10 | O2 | C11 | C12 | 7.8° | 27.8° |
| O2 | C10 | C9 | C12 | 5.7° | 1.6° |
| C10 | O2 | C11 | H10 | 127.6° | 90.5° |
| C10 | O2 | C11 | H11 | 111.9° | 146.3° |
| O2 | C11 | C12 | H10 | 119.7° | 118.3° |
| O2 | C11 | C12 | H11 | 119.8° | 118.4° |
| O2 | C11 | C12 | C9 | 10.6° | 25.0° |
| O2 | C11 | H10 | H11 | 120.7° | 123.2° |
| O2 | C11 | C12 | H12 | 108.3° | 143.4° |
| O2 | C11 | C12 | H13 | 129.4° | 92.9° |
| C11 | C12 | C9 | H12 | 118.8° | 118.3° |
| C11 | C12 | C9 | H13 | 118.8° | 118.1° |
| C12 | C11 | H10 | H11 | 120.7° | 123.5° |
| C11 | C12 | H12 | H13 | 123.4° | 123.7° |
| C12 | C9 | C8 | H9 | 5.0° | 1.6° |
| C9 | C12 | C11 | H10 | 130.3° | 93.3° |
| C9 | C12 | C11 | H11 | 109.2° | 143.4° |
| C9 | C12 | H12 | H13 | 123.4° | 123.6° |
| N1 | C13 | C1 | H15 | 118.7° | 119.0° |
| N1 | C13 | C1 | H14 | 118.7° | 119.0° |
| C13 | N1 | C4 | H5 | 168.3° | 30.2° |
| C13 | N1 | C4 | H6 | 49.8° | 150.3° |
| N1 | C13 | H15 | H14 | 123.7° | 121.9° |
| N1 | C13 | C1 | H | 83.0° | 92.9° |
| C1 | C13 | H15 | H14 | 123.7° | 122.0° |
| C13 | C1 | C2 | H4 | 151.4° | 94.1° |
| C13 | C1 | C2 | H3 | 86.4° | 143.4° |
| H7 | C6 | C7 | H8 | 0.7° | 0.3° |
| H8 | C7 | C8 | H9 | 0.2° | 0.0° |
| H15 | C13 | C1 | H | 35.8° | 26.2° |
| H14 | C13 | C1 | H | 158.3° | 148.1° |
| H4 | C2 | C1 | H | 36.2° | 148.1° |
| H3 | C2 | C1 | H | 158.5° | 25.6° |
| H10 | C11 | C12 | H12 | 11.5° | 25.1° |
| H10 | C11 | C12 | H13 | 110.9° | 148.7° |
| H11 | C11 | C12 | H12 | 132.0° | 98.2° |
| H11 | C11 | C12 | H13 | 9.6° | 25.4° |
