A1B4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | sing | 1.55Å | 1.57Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| N | C5 | sing | 1.35Å | 1.33Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C4 | C6 | sing | 1.57Å | 1.54Å | |
| C6 | N1 | sing | 1.49Å | 1.45Å | |
| C2 | N1 | sing | 1.50Å | 1.48Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C14 | sing | 1.36Å | 1.37Å | |
| C15 | O3 | sing | 1.43Å | 1.43Å | |
| C16 | C4 | sing | 1.56Å | 1.57Å | |
| C2 | C16 | sing | 1.56Å | 1.55Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 112.2° | 114.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H | 109.4° | 109.5° |
| O | C | H1 | 109.5° | 109.5° |
| O | C1 | C2 | 107.5° | 109.5° |
| O | C1 | H3 | 110.0° | 109.5° |
| O | C1 | H4 | 110.0° | 109.5° |
| C1 | C2 | C3 | 121.1° | 119.9° |
| C1 | C2 | N1 | 119.2° | 117.5° |
| C1 | C2 | C16 | 124.4° | 119.7° |
| C2 | C1 | H3 | 110.0° | 109.4° |
| C2 | C1 | H4 | 110.0° | 109.5° |
| C2 | C3 | C4 | 84.1° | 81.9° |
| C3 | C2 | N1 | 98.7° | 103.5° |
| C3 | C2 | C16 | 88.2° | 81.7° |
| C2 | C3 | H5 | 115.4° | 114.6° |
| C2 | C3 | H6 | 115.4° | 114.4° |
| C3 | C4 | C5 | 125.0° | 121.2° |
| C3 | C4 | C6 | 94.4° | 101.9° |
| C3 | C4 | C16 | 86.6° | 81.5° |
| C4 | C3 | H5 | 115.4° | 114.4° |
| C4 | C3 | H6 | 115.4° | 114.4° |
| C4 | C5 | N | 117.2° | 120.0° |
| C4 | C5 | O1 | 120.3° | 119.9° |
| C5 | C4 | C6 | 120.0° | 118.5° |
| C5 | C4 | C16 | 124.9° | 120.8° |
| N | C5 | O1 | 122.4° | 120.0° |
| C5 | N | H7 | 120.0° | 120.0° |
| C5 | N | H8 | 120.0° | 120.0° |
| C4 | C6 | N1 | 102.2° | 99.2° |
| C6 | C4 | C16 | 97.3° | 106.3° |
| C4 | C6 | H9 | 111.3° | 111.5° |
| C4 | C6 | H10 | 111.3° | 111.4° |
| C6 | N1 | C2 | 102.1° | 101.1° |
| C6 | N1 | C7 | 126.9° | 129.5° |
| N1 | C6 | H9 | 111.2° | 111.5° |
| N1 | C6 | H10 | 111.3° | 111.4° |
| C2 | N1 | C7 | 131.0° | 129.5° |
| N1 | C2 | C16 | 98.3° | 108.4° |
| N1 | C7 | O2 | 123.3° | 120.0° |
| N1 | C7 | C8 | 117.6° | 120.0° |
| O2 | C7 | C8 | 119.1° | 120.0° |
| C7 | C8 | C9 | 108.2° | 109.5° |
| C7 | C8 | H11 | 109.8° | 109.4° |
| C7 | C8 | H12 | 109.8° | 109.5° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C8 | C9 | C14 | 120.3° | 120.1° |
| C9 | C8 | H11 | 109.8° | 109.5° |
| C9 | C8 | H12 | 109.8° | 109.5° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C10 | C9 | C14 | 118.3° | 119.9° |
| C9 | C10 | H13 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C11 | C10 | H13 | 119.6° | 120.0° |
| C10 | C11 | H14 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C11 | C12 | H15 | 119.9° | 120.0° |
| C12 | C11 | H14 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.5° | 120.0° |
| C12 | C13 | H16 | 120.3° | 120.0° |
| C13 | C12 | H15 | 119.9° | 120.0° |
| C13 | C14 | C9 | 120.8° | 119.9° |
| C13 | C14 | O3 | 124.3° | 120.0° |
| C14 | C13 | H16 | 120.3° | 120.0° |
| C9 | C14 | O3 | 114.8° | 120.1° |
| C14 | O3 | C15 | 118.4° | 117.0° |
| O3 | C15 | H18 | 109.5° | 109.5° |
| O3 | C15 | H19 | 109.5° | 109.5° |
| O3 | C15 | H17 | 109.5° | 109.5° |
| C4 | C16 | C2 | 84.0° | 81.5° |
| C4 | C16 | H20 | 115.4° | 114.6° |
| C4 | C16 | H21 | 115.4° | 114.5° |
| C2 | C16 | H20 | 115.4° | 114.7° |
| C2 | C16 | H21 | 115.4° | 114.5° |
| H9 | C6 | H10 | 109.5° | 111.3° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H18 | C15 | H17 | 109.5° | 109.5° |
| H19 | C15 | H17 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 113.5° |
| H7 | N | H8 | 120.0° | 120.0° |
| H20 | C16 | H21 | 109.5° | 113.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 164.4° | 180.0° |
| C | O | C1 | H3 | 75.9° | 60.1° |
| C | O | C1 | H4 | 44.7° | 60.0° |
| O | C | H2 | H | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H | H1 | 120.0° | 120.0° |
| O | C1 | C2 | H3 | 119.7° | 120.0° |
| O | C1 | C2 | H4 | 119.7° | 120.0° |
| O | C1 | C2 | C3 | 60.3° | 180.0° |
| O | C1 | C2 | N1 | 62.3° | 52.8° |
| O | C1 | C2 | C16 | 171.9° | 82.2° |
| O | C1 | H3 | H4 | 120.9° | 120.1° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H | 60.0° | 180.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | C2 | C3 | N1 | 132.0° | 133.4° |
| C1 | C2 | C3 | C16 | 129.9° | 119.6° |
| C1 | C2 | C3 | C4 | 160.6° | 161.4° |
| C1 | C2 | N1 | C6 | 175.1° | 179.1° |
| C1 | C2 | N1 | C16 | 137.4° | 139.7° |
| C1 | C2 | N1 | C7 | 7.3° | 1.2° |
| C1 | C2 | C16 | C4 | 157.8° | 161.5° |
| C1 | C2 | C3 | H5 | 84.0° | 48.2° |
| C1 | C2 | C3 | H6 | 45.3° | 85.4° |
| C1 | C2 | C16 | H20 | 86.8° | 85.3° |
| C1 | C2 | C16 | H21 | 42.5° | 48.3° |
| C2 | C1 | H3 | H4 | 120.9° | 120.0° |
| C2 | C3 | C4 | H5 | 115.3° | 113.4° |
| C2 | C3 | C4 | H6 | 115.4° | 113.2° |
| C2 | C3 | C4 | C5 | 161.4° | 162.7° |
| C2 | C3 | C4 | C6 | 66.8° | 63.2° |
| C3 | C2 | N1 | C6 | 42.0° | 44.4° |
| C3 | C2 | N1 | C16 | 89.4° | 85.6° |
| C3 | C2 | N1 | C7 | 140.4° | 136.0° |
| C3 | C2 | C16 | C4 | 30.7° | 41.7° |
| C2 | C3 | H5 | H6 | 132.2° | 134.0° |
| C3 | C2 | C16 | H20 | 146.0° | 154.9° |
| C3 | C2 | C16 | H21 | 84.6° | 71.4° |
| C3 | C2 | C1 | H3 | 59.4° | 60.0° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 120.9° | 127.0° |
| C3 | C4 | C5 | C16 | 113.6° | 99.1° |
| C3 | C4 | C5 | N | 154.9° | 177.6° |
| C3 | C4 | C5 | O1 | 26.3° | 2.4° |
| C3 | C4 | C6 | C16 | 87.2° | 84.5° |
| C3 | C4 | C6 | N1 | 46.8° | 43.0° |
| C4 | C3 | C2 | N1 | 67.4° | 65.2° |
| C3 | C4 | C6 | H9 | 72.0° | 160.6° |
| C3 | C4 | C6 | H10 | 165.6° | 74.4° |
| C4 | C3 | H5 | H6 | 132.1° | 133.8° |
| C3 | C4 | C16 | H20 | 145.6° | 154.9° |
| C3 | C4 | C16 | H21 | 85.1° | 71.5° |
| C4 | C5 | N | O1 | 178.8° | 180.0° |
| C5 | C4 | C6 | C16 | 137.7° | 139.8° |
| C5 | C4 | C6 | N1 | 178.0° | 178.7° |
| C5 | C4 | C16 | C2 | 161.6° | 162.9° |
| C5 | C4 | C6 | H9 | 63.2° | 63.7° |
| C5 | C4 | C6 | H10 | 59.2° | 61.3° |
| C5 | C4 | C3 | H5 | 83.2° | 49.3° |
| C5 | C4 | C3 | H6 | 46.1° | 84.1° |
| C4 | C5 | N | H7 | 178.8° | 0.1° |
| C4 | C5 | N | H8 | 1.2° | 180.0° |
| C5 | C4 | C16 | H20 | 83.1° | 83.8° |
| C5 | C4 | C16 | H21 | 46.2° | 49.8° |
| N | C5 | C4 | C6 | 84.2° | 55.4° |
| N | C5 | C4 | C16 | 41.3° | 78.5° |
| C5 | N | H7 | H8 | 180.0° | 179.9° |
| O1 | C5 | C4 | C6 | 94.6° | 124.6° |
| O1 | C5 | C4 | C16 | 139.9° | 101.5° |
| O1 | C5 | N | H7 | 0.0° | 179.9° |
| O1 | C5 | N | H8 | 180.0° | 0.0° |
| C4 | C6 | N1 | H9 | 118.8° | 117.6° |
| C4 | C6 | N1 | H10 | 118.8° | 117.4° |
| C4 | C6 | N1 | C2 | 3.5° | 0.5° |
| C4 | C6 | N1 | C7 | 174.2° | 179.9° |
| C6 | C4 | C16 | C2 | 63.7° | 58.4° |
| C4 | C6 | H9 | H10 | 123.4° | 125.1° |
| C6 | C4 | C3 | H5 | 48.6° | 176.6° |
| C6 | C4 | C3 | H6 | 177.9° | 50.0° |
| C6 | C4 | C16 | H20 | 51.6° | 54.9° |
| C6 | C4 | C16 | H21 | 179.1° | 171.5° |
| C6 | N1 | C2 | C7 | 177.6° | 179.7° |
| C6 | N1 | C7 | O2 | 178.0° | 179.9° |
| C6 | N1 | C7 | C8 | 2.7° | 0.1° |
| N1 | C6 | C4 | C16 | 40.3° | 41.5° |
| C6 | N1 | C2 | C16 | 47.4° | 41.3° |
| N1 | C6 | H9 | H10 | 123.4° | 125.0° |
| C2 | N1 | C7 | O2 | 4.9° | 0.3° |
| C2 | N1 | C7 | C8 | 174.4° | 179.7° |
| N1 | C2 | C16 | C4 | 67.8° | 59.9° |
| C2 | N1 | C6 | H9 | 115.3° | 117.1° |
| C2 | N1 | C6 | H10 | 122.4° | 117.9° |
| N1 | C2 | C3 | H5 | 48.0° | 178.4° |
| N1 | C2 | C3 | H6 | 177.3° | 48.0° |
| N1 | C2 | C16 | H20 | 47.5° | 53.3° |
| N1 | C2 | C16 | H21 | 176.8° | 173.0° |
| N1 | C2 | C1 | H3 | 178.0° | 172.8° |
| N1 | C2 | C1 | H4 | 57.4° | 67.2° |
| N1 | C7 | O2 | C8 | 179.3° | 180.0° |
| N1 | C7 | C8 | C9 | 162.8° | 180.0° |
| C7 | N1 | C2 | C16 | 130.2° | 138.4° |
| C7 | N1 | C6 | H9 | 67.0° | 62.5° |
| C7 | N1 | C6 | H10 | 55.4° | 62.4° |
| N1 | C7 | C8 | H11 | 77.4° | 60.0° |
| N1 | C7 | C8 | H12 | 43.0° | 60.0° |
| O2 | C7 | C8 | C9 | 16.6° | 0.0° |
| O2 | C7 | C8 | H11 | 103.2° | 120.0° |
| O2 | C7 | C8 | H12 | 136.4° | 120.0° |
| C7 | C8 | C9 | H11 | 119.8° | 120.0° |
| C7 | C8 | C9 | H12 | 119.8° | 120.0° |
| C7 | C8 | C9 | C10 | 99.9° | 95.0° |
| C7 | C8 | C9 | C14 | 86.0° | 85.0° |
| C7 | C8 | H11 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | C14 | 174.3° | 180.0° |
| C8 | C9 | C10 | C11 | 169.5° | 180.0° |
| C8 | C9 | C14 | C13 | 167.3° | 180.0° |
| C8 | C9 | C14 | O3 | 16.7° | 0.1° |
| C9 | C8 | H11 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | H13 | 10.5° | 0.3° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.5° | 0.2° |
| C10 | C9 | C14 | C13 | 7.0° | 0.0° |
| C10 | C9 | C14 | O3 | 169.0° | 180.0° |
| C10 | C9 | C8 | H11 | 19.9° | 145.0° |
| C10 | C9 | C8 | H12 | 140.3° | 25.0° |
| C9 | C10 | C11 | H14 | 179.5° | 179.8° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 3.6° | 0.5° |
| C11 | C10 | C9 | C14 | 4.7° | 0.0° |
| C10 | C11 | C12 | H15 | 176.5° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 1.3° | 0.5° |
| C12 | C11 | C10 | H13 | 179.5° | 180.0° |
| C11 | C12 | C13 | H16 | 178.6° | 179.8° |
| C12 | C13 | C14 | H16 | 180.0° | 179.7° |
| C12 | C13 | C14 | C9 | 4.0° | 0.3° |
| C12 | C13 | C14 | O3 | 171.5° | 179.8° |
| C13 | C12 | C11 | H14 | 176.4° | 179.5° |
| C13 | C14 | C9 | O3 | 176.0° | 179.9° |
| C13 | C14 | O3 | C15 | 4.9° | 0.0° |
| C14 | C13 | C12 | H15 | 178.7° | 180.0° |
| C9 | C14 | O3 | C15 | 179.3° | 179.9° |
| C14 | C9 | C8 | H11 | 154.2° | 35.0° |
| C14 | C9 | C8 | H12 | 33.8° | 155.1° |
| C14 | C9 | C10 | H13 | 175.3° | 179.7° |
| C9 | C14 | C13 | H16 | 176.0° | 180.0° |
| O3 | C14 | C13 | H16 | 8.4° | 0.1° |
| C14 | O3 | C15 | H18 | 180.0° | 59.9° |
| C14 | O3 | C15 | H19 | 60.0° | 60.0° |
| C14 | O3 | C15 | H17 | 60.0° | 180.0° |
| O3 | C15 | H18 | H19 | 120.0° | 120.0° |
| O3 | C15 | H18 | H17 | 120.0° | 120.1° |
| O3 | C15 | H19 | H17 | 120.0° | 120.0° |
| C4 | C16 | C2 | H20 | 115.3° | 113.2° |
| C4 | C16 | C2 | H21 | 115.3° | 113.1° |
| C16 | C4 | C6 | H9 | 159.1° | 76.1° |
| C16 | C4 | C6 | H10 | 78.5° | 158.9° |
| C16 | C4 | C3 | H5 | 145.6° | 71.6° |
| C16 | C4 | C3 | H6 | 85.1° | 155.0° |
| C4 | C16 | H20 | H21 | 132.2° | 134.1° |
| C16 | C2 | C3 | H5 | 146.1° | 71.4° |
| C16 | C2 | C3 | H6 | 84.6° | 155.0° |
| C2 | C16 | H20 | H21 | 132.2° | 134.1° |
| C16 | C2 | C1 | H3 | 52.2° | 37.8° |
| C16 | C2 | C1 | H4 | 68.4° | 157.8° |
| H13 | C10 | C11 | H14 | 0.5° | 0.0° |
| H16 | C13 | C12 | H15 | 1.4° | 0.3° |
| H18 | C15 | H19 | H17 | 120.0° | 120.0° |
| H15 | C12 | C11 | H14 | 3.6° | 0.0° |
| H2 | C | H | H1 | 120.0° | 119.9° |
