A1BAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C12 | C11 | sing | 1.55Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.62Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| C13 | C4 | sing | 1.54Å | 1.62Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C11 | N1 | sing | 1.49Å | 1.49Å | |
| C4 | N1 | sing | 1.48Å | 1.49Å | |
| N1 | C5 | sing | 1.38Å | 1.40Å | |
| C5 | N2 | doub | 1.33Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 109.4° | 110.3° |
| C14 | C13 | C4 | 118.6° | 110.3° |
| C14 | C13 | C15 | 103.0° | 110.4° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.4° |
| C13 | C14 | H19 | 109.4° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.4° |
| C1 | C2 | C4 | 113.9° | 109.5° |
| C1 | C2 | O1 | 110.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C3 | C2 | C4 | 114.4° | 109.5° |
| C3 | C2 | O1 | 102.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C13 | C12 | C11 | 109.0° | 102.9° |
| C12 | C13 | C4 | 103.4° | 105.1° |
| C12 | C13 | C15 | 109.8° | 110.3° |
| C13 | C12 | H15 | 109.6° | 110.7° |
| C13 | C12 | H16 | 109.6° | 110.7° |
| C12 | C11 | N1 | 107.4° | 103.2° |
| C12 | C11 | H13 | 110.0° | 110.7° |
| C12 | C11 | H14 | 110.0° | 110.8° |
| C11 | C12 | H15 | 109.6° | 110.7° |
| C11 | C12 | H16 | 109.6° | 110.7° |
| C4 | C2 | O1 | 104.3° | 109.5° |
| C2 | C4 | C13 | 120.5° | 109.9° |
| C2 | C4 | N1 | 108.5° | 109.9° |
| C2 | C4 | H1 | 106.6° | 109.9° |
| C2 | O1 | H8 | 109.5° | 114.0° |
| C4 | C13 | C15 | 112.7° | 110.3° |
| C13 | C4 | N1 | 106.2° | 107.1° |
| C13 | C4 | H1 | 106.6° | 110.1° |
| C13 | C15 | H20 | 109.5° | 109.5° |
| C13 | C15 | H21 | 109.5° | 109.5° |
| C13 | C15 | H22 | 109.5° | 109.5° |
| C11 | N1 | C4 | 108.7° | 105.8° |
| C11 | N1 | C5 | 120.7° | 111.0° |
| N1 | C11 | H13 | 110.0° | 110.7° |
| N1 | C11 | H14 | 110.0° | 110.7° |
| C4 | N1 | C5 | 122.5° | 111.0° |
| N1 | C4 | H1 | 108.0° | 109.9° |
| N1 | C5 | N2 | 115.5° | 120.9° |
| N1 | C5 | C8 | 126.1° | 120.8° |
| N2 | C5 | C8 | 118.5° | 118.3° |
| C5 | N2 | C6 | 118.2° | 121.1° |
| C5 | C8 | C9 | 139.5° | 135.2° |
| C5 | C8 | C7 | 115.7° | 118.7° |
| C8 | C9 | C10 | 108.7° | 106.8° |
| C9 | C8 | C7 | 104.8° | 106.2° |
| C8 | C9 | H10 | 125.7° | 126.6° |
| C9 | C10 | N4 | 108.6° | 109.8° |
| C9 | C10 | H11 | 125.7° | 125.1° |
| C10 | C9 | H10 | 125.7° | 126.6° |
| N2 | C6 | N3 | 129.5° | 122.7° |
| N2 | C6 | H9 | 115.2° | 118.6° |
| C8 | C7 | N4 | 109.5° | 107.2° |
| C8 | C7 | N3 | 126.6° | 118.5° |
| C10 | N4 | C7 | 108.5° | 110.0° |
| N4 | C10 | H11 | 125.7° | 125.1° |
| C10 | N4 | H12 | 125.7° | 125.0° |
| C6 | N3 | C7 | 111.6° | 120.7° |
| N3 | C6 | H9 | 115.3° | 118.7° |
| N4 | C7 | N3 | 123.9° | 134.3° |
| C7 | N4 | H12 | 125.8° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 110.6° |
| H15 | C12 | H16 | 109.5° | 110.8° |
| H18 | C14 | H17 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H22 | 109.5° | 109.4° |
| H21 | C15 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | C4 | 127.2° | 118.9° |
| C14 | C13 | C12 | C15 | 112.3° | 122.2° |
| C14 | C13 | C12 | C11 | 131.7° | 140.8° |
| C14 | C13 | C4 | C2 | 14.5° | 1.8° |
| C14 | C13 | C4 | C15 | 120.4° | 122.2° |
| C14 | C13 | C4 | N1 | 138.2° | 117.6° |
| C14 | C13 | C4 | H1 | 106.9° | 122.9° |
| C14 | C13 | C12 | H15 | 11.7° | 100.8° |
| C14 | C13 | C12 | H16 | 108.4° | 22.5° |
| C13 | C14 | H18 | H17 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.1° |
| C13 | C14 | H17 | H19 | 120.0° | 120.0° |
| C14 | C13 | C15 | H20 | 180.0° | 60.7° |
| C14 | C13 | C15 | H21 | 60.0° | 59.3° |
| C14 | C13 | C15 | H22 | 60.0° | 179.4° |
| C1 | C2 | C3 | C4 | 130.3° | 120.0° |
| C1 | C2 | C3 | O1 | 117.4° | 120.0° |
| C1 | C2 | C4 | O1 | 120.1° | 120.0° |
| C1 | C2 | C4 | C13 | 55.6° | 78.6° |
| C1 | C2 | C4 | N1 | 67.0° | 163.8° |
| C1 | C2 | O1 | H8 | 180.0° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C1 | C2 | C4 | H1 | 177.0° | 42.7° |
| C3 | C2 | C4 | O1 | 111.2° | 120.0° |
| C3 | C2 | C4 | C13 | 73.1° | 161.4° |
| C3 | C2 | C4 | N1 | 164.3° | 43.8° |
| C3 | C2 | O1 | H8 | 62.1° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 158.1° |
| C3 | C2 | C1 | H3 | 60.0° | 81.9° |
| C3 | C2 | C1 | H4 | 60.0° | 38.1° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 119.9° |
| C3 | C2 | C4 | H1 | 48.2° | 77.3° |
| C13 | C12 | C11 | H15 | 119.9° | 118.3° |
| C13 | C12 | C11 | H16 | 120.0° | 118.4° |
| C12 | C13 | C4 | C2 | 106.7° | 120.6° |
| C12 | C13 | C4 | C15 | 118.4° | 118.9° |
| C13 | C12 | C11 | N1 | 9.8° | 37.4° |
| C12 | C13 | C4 | N1 | 17.0° | 1.2° |
| C12 | C13 | C4 | H1 | 131.9° | 118.3° |
| C13 | C12 | C11 | H13 | 109.9° | 155.9° |
| C13 | C12 | C11 | H14 | 129.4° | 81.1° |
| C13 | C12 | H15 | H16 | 120.2° | 123.3° |
| C12 | C13 | C14 | H18 | 180.0° | 45.0° |
| C12 | C13 | C14 | H17 | 60.0° | 165.0° |
| C12 | C13 | C14 | H19 | 60.0° | 75.1° |
| C12 | C13 | C15 | H20 | 63.6° | 61.4° |
| C12 | C13 | C15 | H21 | 56.4° | 178.5° |
| C12 | C13 | C15 | H22 | 176.4° | 58.5° |
| C11 | C12 | C13 | C4 | 4.4° | 22.0° |
| C11 | C12 | C13 | C15 | 116.1° | 97.0° |
| C12 | C11 | N1 | H13 | 119.7° | 118.4° |
| C12 | C11 | N1 | H14 | 119.7° | 118.6° |
| C12 | C11 | N1 | C4 | 21.3° | 39.2° |
| C12 | C11 | N1 | C5 | 128.2° | 159.7° |
| C12 | C11 | H13 | H14 | 120.9° | 123.2° |
| C11 | C12 | H15 | H16 | 120.2° | 123.3° |
| C2 | C4 | C13 | N1 | 123.7° | 119.4° |
| C2 | C4 | C13 | H1 | 121.4° | 121.1° |
| C2 | C4 | C13 | C15 | 134.8° | 120.5° |
| C2 | C4 | N1 | C11 | 107.0° | 144.7° |
| C2 | C4 | N1 | H1 | 115.1° | 121.1° |
| C2 | C4 | N1 | C5 | 104.1° | 94.8° |
| C4 | C2 | O1 | H8 | 57.4° | 180.0° |
| C4 | C2 | C1 | H2 | 49.4° | 38.1° |
| C4 | C2 | C1 | H3 | 169.4° | 158.1° |
| C4 | C2 | C1 | H4 | 70.6° | 81.9° |
| C4 | C2 | C3 | H6 | 49.7° | 180.0° |
| C4 | C2 | C3 | H5 | 70.3° | 59.9° |
| C4 | C2 | C3 | H7 | 169.7° | 60.0° |
| O1 | C2 | C4 | C13 | 175.7° | 41.5° |
| O1 | C2 | C4 | N1 | 53.1° | 76.2° |
| O1 | C2 | C1 | H2 | 67.3° | 81.9° |
| O1 | C2 | C1 | H3 | 52.7° | 38.1° |
| O1 | C2 | C1 | H4 | 172.7° | 158.1° |
| O1 | C2 | C3 | H6 | 62.5° | 60.0° |
| O1 | C2 | C3 | H5 | 177.4° | 60.0° |
| O1 | C2 | C3 | H7 | 57.5° | 180.0° |
| O1 | C2 | C4 | H1 | 62.9° | 162.7° |
| C13 | C4 | N1 | C11 | 23.9° | 25.3° |
| C13 | C4 | N1 | H1 | 114.0° | 119.5° |
| C13 | C4 | N1 | C5 | 125.0° | 145.8° |
| C4 | C13 | C12 | H15 | 115.5° | 140.3° |
| C4 | C13 | C12 | H16 | 124.4° | 96.4° |
| C4 | C13 | C14 | H18 | 61.9° | 70.6° |
| C4 | C13 | C14 | H17 | 178.1° | 49.3° |
| C4 | C13 | C14 | H19 | 58.1° | 169.3° |
| C4 | C13 | C15 | H20 | 51.0° | 177.1° |
| C4 | C13 | C15 | H21 | 171.0° | 62.8° |
| C4 | C13 | C15 | H22 | 69.0° | 57.2° |
| C15 | C13 | C4 | N1 | 101.5° | 120.1° |
| C15 | C13 | C4 | H1 | 13.4° | 0.7° |
| C15 | C13 | C12 | H15 | 124.0° | 21.4° |
| C15 | C13 | C12 | H16 | 3.9° | 144.7° |
| C15 | C13 | C14 | H18 | 63.3° | 167.2° |
| C15 | C13 | C14 | H17 | 56.7° | 72.9° |
| C15 | C13 | C14 | H19 | 176.7° | 47.1° |
| C13 | C15 | H20 | H21 | 120.0° | 120.1° |
| C13 | C15 | H20 | H22 | 120.0° | 120.0° |
| C13 | C15 | H21 | H22 | 120.0° | 120.0° |
| C11 | N1 | C4 | C5 | 148.8° | 120.5° |
| C11 | N1 | C5 | N2 | 156.8° | 117.4° |
| C11 | N1 | C5 | C8 | 22.8° | 62.9° |
| C11 | N1 | C4 | H1 | 137.8° | 94.2° |
| N1 | C11 | H13 | H14 | 121.0° | 123.0° |
| N1 | C11 | C12 | H15 | 129.7° | 155.8° |
| N1 | C11 | C12 | H16 | 110.2° | 80.9° |
| C4 | N1 | C5 | N2 | 11.6° | 0.1° |
| C4 | N1 | C5 | C8 | 168.0° | 179.7° |
| C4 | N1 | C11 | H13 | 98.4° | 157.6° |
| C4 | N1 | C11 | H14 | 140.9° | 79.4° |
| N1 | C5 | N2 | C8 | 179.6° | 179.7° |
| N1 | C5 | C8 | C9 | 0.1° | 0.3° |
| N1 | C5 | N2 | C6 | 179.6° | 179.7° |
| N1 | C5 | C8 | C7 | 179.1° | 179.7° |
| C5 | N1 | C4 | H1 | 11.0° | 26.2° |
| C5 | N1 | C11 | H13 | 112.1° | 81.9° |
| C5 | N1 | C11 | H14 | 8.6° | 41.1° |
| N2 | C5 | C8 | C9 | 179.5° | 180.0° |
| N2 | C5 | C8 | C7 | 0.5° | 0.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.0° |
| C5 | N2 | C6 | H9 | 179.7° | 180.0° |
| C5 | C8 | C9 | C7 | 179.0° | 180.0° |
| C5 | C8 | C9 | C10 | 179.3° | 180.0° |
| C8 | C5 | N2 | C6 | 0.1° | 0.0° |
| C5 | C8 | C7 | N4 | 179.4° | 180.0° |
| C5 | C8 | C7 | N3 | 0.8° | 0.0° |
| C5 | C8 | C9 | H10 | 0.7° | 0.1° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.4° | 0.0° |
| C9 | C8 | C7 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H11 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | N4 | H11 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.4° | 0.0° |
| C9 | C10 | N4 | H12 | 179.6° | 180.0° |
| N2 | C6 | N3 | H9 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.1° | 0.0° |
| C8 | C7 | N4 | C10 | 0.2° | 0.0° |
| C8 | C7 | N3 | C6 | 0.5° | 0.0° |
| C8 | C7 | N4 | N3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H10 | 179.7° | 180.0° |
| C8 | C7 | N4 | H12 | 179.8° | 180.0° |
| C10 | N4 | C7 | H12 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.7° | 180.0° |
| N4 | C10 | C9 | H10 | 179.6° | 179.9° |
| C6 | N3 | C7 | N4 | 179.7° | 180.0° |
| C7 | N4 | C10 | H11 | 179.6° | 179.9° |
| C7 | N3 | C6 | H9 | 179.9° | 180.0° |
| N3 | C7 | N4 | H12 | 0.3° | 0.0° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H11 | C10 | C9 | H10 | 0.4° | 0.0° |
| H11 | C10 | N4 | H12 | 0.3° | 0.1° |
| H13 | C11 | C12 | H15 | 10.0° | 85.8° |
| H13 | C11 | C12 | H16 | 130.1° | 37.5° |
| H14 | C11 | C12 | H15 | 110.6° | 37.3° |
| H14 | C11 | C12 | H16 | 9.5° | 160.6° |
| H18 | C14 | H17 | H19 | 120.0° | 120.0° |
| H20 | C15 | H21 | H22 | 120.0° | 119.9° |
