A1BGW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C12 | sing | 1.47Å | 1.47Å | |
| C7 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| N5 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.49Å | |
| C3 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
| C15 | N6 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.53Å | 1.53Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 124.9° | 125.7° |
| C1 | C2 | N6 | 124.8° | 125.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C3 | 106.7° | 109.3° |
| N1 | C2 | N6 | 110.3° | 108.7° |
| N1 | C3 | C4 | 121.3° | 126.0° |
| N1 | C3 | C15 | 108.6° | 108.0° |
| C3 | C4 | N2 | 113.9° | 109.4° |
| C4 | C3 | C15 | 130.0° | 126.1° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C3 | C4 | H5 | 108.3° | 109.4° |
| C4 | N2 | C5 | 121.8° | 120.0° |
| N2 | C4 | H4 | 108.4° | 109.5° |
| N2 | C4 | H5 | 108.4° | 109.5° |
| C4 | N2 | H6 | 119.1° | 120.0° |
| N2 | C5 | O1 | 121.9° | 120.0° |
| N2 | C5 | C6 | 117.2° | 120.0° |
| C5 | N2 | H6 | 119.1° | 120.1° |
| O1 | C5 | C6 | 120.9° | 120.0° |
| C5 | C6 | N3 | 123.0° | 126.8° |
| C5 | C6 | C13 | 130.7° | 126.8° |
| C6 | N3 | C7 | 107.1° | 107.1° |
| N3 | C6 | C13 | 106.2° | 106.3° |
| C6 | N3 | H7 | 126.5° | 126.5° |
| N3 | C7 | C8 | 129.0° | 125.4° |
| N3 | C7 | N5 | 109.1° | 109.1° |
| C7 | N3 | H7 | 126.4° | 126.4° |
| C7 | C8 | C9 | 112.0° | 109.5° |
| C8 | C7 | N5 | 121.1° | 125.5° |
| C7 | C8 | C12 | 111.7° | 109.5° |
| C7 | C8 | H8 | 105.0° | 109.5° |
| C8 | C9 | C10 | 116.9° | 109.2° |
| C9 | C8 | C12 | 117.6° | 109.3° |
| C9 | C8 | H8 | 104.5° | 109.5° |
| C8 | C9 | H10 | 107.6° | 109.5° |
| C8 | C9 | H9 | 107.6° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.3° |
| C9 | C10 | H12 | 108.9° | 109.5° |
| C9 | C10 | H11 | 108.9° | 109.5° |
| C10 | C9 | H10 | 107.6° | 109.6° |
| C10 | C9 | H9 | 107.6° | 109.6° |
| C10 | C11 | N4 | 107.9° | 109.5° |
| C11 | C10 | H12 | 108.9° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.8° | 109.4° |
| C10 | C11 | H13 | 109.8° | 109.5° |
| C11 | N4 | C12 | 111.9° | 111.1° |
| N4 | C11 | H14 | 109.9° | 109.5° |
| N4 | C11 | H13 | 109.9° | 109.5° |
| C11 | N4 | H24 | 108.9° | 111.0° |
| N4 | C12 | C8 | 115.5° | 109.6° |
| C12 | N4 | H24 | 108.9° | 111.0° |
| N4 | C12 | H17 | 107.9° | 109.5° |
| N4 | C12 | H16 | 108.0° | 109.5° |
| C7 | N5 | C13 | 108.1° | 109.7° |
| N5 | C13 | C14 | 119.5° | 126.1° |
| N5 | C13 | C6 | 109.4° | 107.8° |
| C14 | C13 | C6 | 131.2° | 126.1° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H20 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C3 | C15 | N6 | 106.4° | 106.9° |
| C3 | C15 | H21 | 126.8° | 126.6° |
| C15 | N6 | C2 | 108.0° | 107.2° |
| N6 | C15 | H21 | 126.8° | 126.6° |
| C15 | N6 | H22 | 126.0° | 126.4° |
| C2 | N6 | H22 | 126.0° | 126.4° |
| C12 | C8 | H8 | 104.7° | 109.5° |
| C8 | C12 | H17 | 107.9° | 109.5° |
| C8 | C12 | H16 | 107.9° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.6° |
| H14 | C11 | H13 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.4° |
| H18 | C14 | H20 | 109.4° | 109.4° |
| H18 | C14 | H19 | 109.4° | 109.4° |
| H20 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | N6 | 178.4° | 180.0° |
| C1 | C2 | N1 | C3 | 178.8° | 180.0° |
| C1 | C2 | N6 | C15 | 179.6° | 180.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | N6 | H22 | 0.5° | 0.0° |
| C2 | N1 | C3 | C4 | 178.0° | 180.0° |
| C2 | N1 | C3 | C15 | 0.5° | 0.0° |
| N1 | C2 | N6 | C15 | 1.1° | 0.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H3 | 120.0° | 150.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | N6 | H22 | 178.9° | 180.0° |
| N1 | C3 | C4 | C15 | 177.0° | 179.9° |
| N1 | C3 | C4 | N2 | 12.5° | 85.0° |
| N1 | C3 | C15 | N6 | 1.1° | 0.0° |
| C3 | N1 | C2 | N6 | 0.4° | 0.0° |
| N1 | C3 | C4 | H4 | 133.2° | 35.0° |
| N1 | C3 | C4 | H5 | 108.1° | 155.0° |
| N1 | C3 | C15 | H21 | 178.8° | 180.0° |
| C3 | C4 | N2 | H4 | 120.7° | 120.0° |
| C3 | C4 | N2 | H5 | 120.7° | 120.0° |
| C3 | C4 | N2 | C5 | 63.5° | 179.9° |
| C4 | C3 | C15 | N6 | 178.4° | 180.0° |
| C3 | C4 | H4 | H5 | 118.0° | 120.0° |
| C4 | C3 | C15 | H21 | 1.6° | 0.1° |
| C3 | C4 | N2 | H6 | 116.5° | 0.0° |
| C4 | N2 | C5 | H6 | 180.0° | 179.9° |
| C4 | N2 | C5 | O1 | 8.8° | 0.1° |
| C4 | N2 | C5 | C6 | 171.1° | 180.0° |
| N2 | C4 | C3 | C15 | 170.5° | 95.0° |
| N2 | C4 | H4 | H5 | 118.0° | 120.1° |
| N2 | C5 | O1 | C6 | 179.9° | 180.0° |
| N2 | C5 | C6 | N3 | 11.0° | 0.0° |
| N2 | C5 | C6 | C13 | 164.9° | 179.9° |
| C5 | N2 | C4 | H4 | 57.2° | 60.1° |
| C5 | N2 | C4 | H5 | 175.9° | 60.0° |
| O1 | C5 | C6 | N3 | 169.1° | 180.0° |
| O1 | C5 | C6 | C13 | 15.0° | 0.0° |
| O1 | C5 | N2 | H6 | 171.2° | 180.0° |
| C5 | C6 | N3 | C13 | 176.8° | 180.0° |
| C5 | C6 | N3 | C7 | 176.8° | 180.0° |
| C5 | C6 | C13 | N5 | 178.8° | 179.8° |
| C5 | C6 | C13 | C14 | 1.0° | 0.0° |
| C5 | C6 | N3 | H7 | 3.1° | 0.3° |
| C6 | C5 | N2 | H6 | 8.8° | 0.1° |
| C6 | N3 | C7 | H7 | 180.0° | 179.7° |
| C6 | N3 | C7 | C8 | 171.8° | 179.8° |
| C6 | N3 | C7 | N5 | 2.2° | 0.2° |
| N3 | C6 | C13 | N5 | 2.3° | 0.2° |
| N3 | C6 | C13 | C14 | 177.4° | 180.0° |
| N3 | C7 | C8 | N5 | 168.5° | 180.0° |
| N3 | C7 | C8 | C9 | 133.1° | 85.0° |
| N3 | C7 | N5 | C13 | 3.7° | 0.4° |
| C7 | N3 | C6 | C13 | 0.0° | 0.0° |
| N3 | C7 | C8 | C12 | 1.2° | 34.8° |
| N3 | C7 | C8 | H8 | 114.1° | 155.0° |
| C7 | C8 | C9 | C12 | 131.4° | 120.0° |
| C7 | C8 | C9 | H8 | 113.1° | 120.0° |
| C7 | C8 | C9 | C10 | 123.0° | 177.6° |
| C7 | C8 | C12 | N4 | 116.3° | 179.2° |
| C8 | C7 | N5 | C13 | 174.3° | 179.6° |
| C7 | C8 | C12 | H8 | 113.1° | 120.1° |
| C8 | C7 | N3 | H7 | 8.2° | 0.0° |
| C7 | C8 | C9 | H10 | 115.9° | 62.5° |
| C7 | C8 | C9 | H9 | 1.9° | 57.7° |
| C7 | C8 | C12 | H17 | 122.9° | 59.1° |
| C7 | C8 | C12 | H16 | 4.6° | 60.8° |
| C8 | C9 | C10 | H10 | 121.1° | 119.9° |
| C8 | C9 | C10 | H9 | 121.1° | 119.9° |
| C8 | C9 | C10 | C11 | 30.8° | 57.7° |
| C9 | C8 | C12 | N4 | 15.3° | 59.2° |
| C9 | C8 | C7 | N5 | 58.4° | 95.0° |
| C9 | C8 | C12 | H8 | 115.4° | 119.9° |
| C8 | C9 | C10 | H12 | 151.2° | 62.3° |
| C8 | C9 | C10 | H11 | 89.5° | 177.7° |
| C8 | C9 | H10 | H9 | 116.6° | 120.1° |
| C9 | C8 | C12 | H17 | 105.6° | 60.9° |
| C9 | C8 | C12 | H16 | 136.2° | 179.2° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | N4 | 60.6° | 59.2° |
| C10 | C9 | C8 | C12 | 8.4° | 57.6° |
| C10 | C9 | C8 | H8 | 123.9° | 62.3° |
| C9 | C10 | H12 | H11 | 118.9° | 120.0° |
| C10 | C9 | H10 | H9 | 116.6° | 120.2° |
| C9 | C10 | C11 | H14 | 59.1° | 179.2° |
| C9 | C10 | C11 | H13 | 179.6° | 60.8° |
| C10 | C11 | N4 | H14 | 119.7° | 120.0° |
| C10 | C11 | N4 | H13 | 119.7° | 120.1° |
| C10 | C11 | N4 | C12 | 69.6° | 61.8° |
| C11 | C10 | H12 | H11 | 119.0° | 120.1° |
| C11 | C10 | C9 | H10 | 90.2° | 177.6° |
| C11 | C10 | C9 | H9 | 151.9° | 62.2° |
| C10 | C11 | H14 | H13 | 120.7° | 120.0° |
| C10 | C11 | N4 | H24 | 170.0° | 62.3° |
| C11 | N4 | C12 | H24 | 120.4° | 124.1° |
| C11 | N4 | C12 | C8 | 46.2° | 61.8° |
| N4 | C11 | C10 | H12 | 179.0° | 60.8° |
| N4 | C11 | C10 | H11 | 59.7° | 179.2° |
| N4 | C11 | H14 | H13 | 120.8° | 120.0° |
| C11 | N4 | C12 | H17 | 74.7° | 58.3° |
| C11 | N4 | C12 | H16 | 167.1° | 178.2° |
| N4 | C12 | C8 | H17 | 120.9° | 120.1° |
| N4 | C12 | C8 | H16 | 120.9° | 120.0° |
| N4 | C12 | C8 | H8 | 130.7° | 60.7° |
| C12 | N4 | C11 | H14 | 50.1° | 178.2° |
| C12 | N4 | C11 | H13 | 170.6° | 58.3° |
| N4 | C12 | H17 | H16 | 117.3° | 120.0° |
| C7 | N5 | C13 | C14 | 176.0° | 179.8° |
| C7 | N5 | C13 | C6 | 3.7° | 0.4° |
| N5 | C7 | C8 | C12 | 167.3° | 145.2° |
| N5 | C7 | N3 | H7 | 177.8° | 180.0° |
| N5 | C7 | C8 | H8 | 54.4° | 25.0° |
| N5 | C13 | C14 | C6 | 179.7° | 179.7° |
| N5 | C13 | C14 | H18 | 0.0° | 90.3° |
| N5 | C13 | C14 | H20 | 120.0° | 29.7° |
| N5 | C13 | C14 | H19 | 120.0° | 149.8° |
| C13 | C14 | H18 | H20 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C13 | C14 | H20 | H19 | 120.0° | 120.1° |
| C3 | C15 | N6 | H21 | 180.0° | 180.0° |
| C3 | C15 | N6 | C2 | 1.4° | 0.0° |
| C15 | C3 | C4 | H4 | 49.8° | 145.0° |
| C15 | C3 | C4 | H5 | 68.9° | 25.0° |
| C3 | C15 | N6 | H22 | 178.7° | 180.0° |
| C15 | N6 | C2 | H22 | 180.0° | 180.0° |
| C2 | N6 | C15 | H21 | 178.6° | 180.0° |
| N6 | C2 | C1 | H1 | 178.2° | 90.0° |
| N6 | C2 | C1 | H3 | 61.8° | 30.0° |
| N6 | C2 | C1 | H2 | 58.2° | 150.0° |
| C13 | C6 | N3 | H7 | 179.9° | 179.7° |
| C6 | C13 | C14 | H18 | 179.7° | 90.0° |
| C6 | C13 | C14 | H20 | 60.3° | 150.1° |
| C6 | C13 | C14 | H19 | 59.7° | 30.0° |
| C12 | C8 | C9 | H10 | 112.7° | 177.6° |
| C12 | C8 | C9 | H9 | 129.5° | 62.3° |
| C8 | C12 | N4 | H24 | 166.6° | 62.3° |
| C8 | C12 | H17 | H16 | 117.2° | 119.9° |
| H4 | C4 | N2 | H6 | 122.8° | 120.0° |
| H5 | C4 | N2 | H6 | 4.1° | 120.0° |
| H8 | C8 | C9 | H10 | 2.8° | 57.6° |
| H8 | C8 | C9 | H9 | 115.0° | 177.8° |
| H8 | C8 | C12 | H17 | 9.8° | 179.2° |
| H8 | C8 | C12 | H16 | 108.4° | 59.3° |
| H12 | C10 | C9 | H10 | 30.1° | 57.6° |
| H12 | C10 | C9 | H9 | 87.7° | 177.8° |
| H12 | C10 | C11 | H14 | 61.2° | 59.2° |
| H12 | C10 | C11 | H13 | 59.3° | 179.2° |
| H11 | C10 | C9 | H10 | 149.4° | 62.4° |
| H11 | C10 | C9 | H9 | 31.6° | 57.8° |
| H11 | C10 | C11 | H14 | 179.4° | 60.8° |
| H11 | C10 | C11 | H13 | 60.1° | 59.1° |
| H21 | C15 | N6 | H22 | 1.4° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H14 | C11 | N4 | H24 | 70.3° | 57.7° |
| H13 | C11 | N4 | H24 | 50.2° | 177.6° |
| H24 | N4 | C12 | H17 | 45.7° | 177.6° |
| H24 | N4 | C12 | H16 | 72.5° | 57.7° |
| H18 | C14 | H20 | H19 | 120.0° | 119.9° |
