A1BGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C4 | sing | 1.38Å | 1.35Å | |
| C4 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.50Å | |
| C9 | O1 | doub | 1.22Å | 1.22Å | |
| C9 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C10 | sing | 1.41Å | 1.41Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C12 | sing | 1.46Å | 1.46Å | |
| N5 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N6 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.7° | 109.5° |
| C1 | C2 | N1 | 110.3° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.4° |
| C3 | C2 | N1 | 109.8° | 109.5° |
| C3 | C2 | H4 | 108.1° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | N1 | C4 | 123.8° | 120.0° |
| C2 | N1 | H8 | 105.8° | 120.0° |
| N1 | C2 | H4 | 108.7° | 109.4° |
| N1 | C4 | N2 | 122.7° | 125.0° |
| N1 | C4 | N6 | 123.2° | 125.1° |
| C4 | N1 | H8 | 105.8° | 120.0° |
| C4 | N2 | C5 | 104.1° | 109.7° |
| N2 | C4 | N6 | 113.9° | 109.9° |
| N2 | C5 | C6 | 130.0° | 133.2° |
| N2 | C5 | C15 | 110.0° | 107.0° |
| C5 | C6 | C7 | 118.2° | 120.1° |
| C6 | C5 | C15 | 120.0° | 119.7° |
| C5 | C6 | H9 | 120.9° | 120.0° |
| C6 | C7 | C8 | 121.7° | 120.5° |
| C7 | C6 | H9 | 120.9° | 120.0° |
| C6 | C7 | H10 | 119.1° | 119.7° |
| C7 | C8 | C9 | 123.3° | 119.9° |
| C7 | C8 | C14 | 120.1° | 120.1° |
| C8 | C7 | H10 | 119.2° | 119.8° |
| C8 | C9 | O1 | 120.3° | 120.0° |
| C8 | C9 | N3 | 116.7° | 120.0° |
| C9 | C8 | C14 | 116.6° | 119.9° |
| O1 | C9 | N3 | 122.8° | 120.0° |
| C9 | N3 | C10 | 125.6° | 120.0° |
| C9 | N3 | H11 | 117.2° | 120.0° |
| N3 | C10 | C11 | 126.7° | 126.1° |
| N3 | C10 | C13 | 128.5° | 126.1° |
| C10 | N3 | H11 | 117.2° | 120.0° |
| C10 | C11 | N4 | 112.2° | 108.3° |
| C11 | C10 | C13 | 104.7° | 107.8° |
| C10 | C11 | H12 | 123.9° | 125.8° |
| C11 | N4 | N5 | 104.5° | 108.4° |
| N4 | C11 | H12 | 123.9° | 125.9° |
| N4 | N5 | C12 | 119.6° | 126.0° |
| N4 | N5 | C13 | 112.1° | 107.9° |
| C12 | N5 | C13 | 128.3° | 126.1° |
| N5 | C12 | H14 | 109.5° | 109.5° |
| N5 | C12 | H15 | 109.4° | 109.5° |
| N5 | C12 | H13 | 109.5° | 109.5° |
| N5 | C13 | C10 | 106.4° | 107.6° |
| N5 | C13 | H16 | 126.8° | 126.2° |
| C8 | C14 | C15 | 118.4° | 119.6° |
| C8 | C14 | H17 | 120.8° | 120.2° |
| C14 | C15 | N6 | 132.8° | 133.9° |
| C14 | C15 | C5 | 121.6° | 120.0° |
| C15 | C14 | H17 | 120.8° | 120.2° |
| C15 | N6 | C4 | 106.3° | 107.2° |
| N6 | C15 | C5 | 105.6° | 106.1° |
| C15 | N6 | H18 | 126.8° | 126.4° |
| C4 | N6 | H18 | 126.8° | 126.4° |
| C10 | C13 | H16 | 126.8° | 126.2° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H13 | 109.5° | 109.4° |
| H15 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 122.7° | 120.0° |
| C1 | C2 | C3 | H4 | 118.8° | 120.0° |
| C1 | C2 | N1 | H4 | 118.3° | 120.0° |
| C1 | C2 | N1 | C4 | 68.0° | 85.0° |
| C1 | C2 | N1 | H8 | 170.0° | 94.7° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 180.0° | 60.1° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C3 | C2 | N1 | H4 | 118.1° | 120.0° |
| C3 | C2 | N1 | C4 | 168.4° | 155.0° |
| C3 | C2 | N1 | H8 | 46.5° | 25.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H7 | H5 | 120.0° | 119.9° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | N1 | C4 | H8 | 121.9° | 179.7° |
| C2 | N1 | C4 | N2 | 168.5° | 179.7° |
| C2 | N1 | C4 | N6 | 17.5° | 0.0° |
| N1 | C2 | C1 | H2 | 57.5° | 59.9° |
| N1 | C2 | C1 | H3 | 62.5° | 60.0° |
| N1 | C2 | C1 | H1 | 177.5° | 180.0° |
| N1 | C2 | C3 | H7 | 57.2° | 60.0° |
| N1 | C2 | C3 | H5 | 177.2° | 59.9° |
| N1 | C2 | C3 | H6 | 62.8° | 180.0° |
| N1 | C4 | N2 | N6 | 174.6° | 179.7° |
| N1 | C4 | N2 | C5 | 177.8° | 180.0° |
| N1 | C4 | N6 | C15 | 178.7° | 180.0° |
| C4 | N1 | C2 | H4 | 50.3° | 35.0° |
| N1 | C4 | N6 | H18 | 1.3° | 0.1° |
| C4 | N2 | C5 | C6 | 178.3° | 179.8° |
| N2 | C4 | N6 | C15 | 4.1° | 0.3° |
| C4 | N2 | C5 | C15 | 1.1° | 0.1° |
| N2 | C4 | N1 | H8 | 69.6° | 0.0° |
| N2 | C4 | N6 | H18 | 175.9° | 179.6° |
| N2 | C5 | C6 | C15 | 179.3° | 180.0° |
| N2 | C5 | C6 | C7 | 177.9° | 180.0° |
| N2 | C5 | C15 | C14 | 179.7° | 179.9° |
| N2 | C5 | C15 | N6 | 1.3° | 0.0° |
| C5 | N2 | C4 | N6 | 3.2° | 0.3° |
| N2 | C5 | C6 | H9 | 2.1° | 0.1° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 3.5° | 0.0° |
| C6 | C5 | C15 | C14 | 0.2° | 0.1° |
| C6 | C5 | C15 | N6 | 179.3° | 180.0° |
| C5 | C6 | C7 | H10 | 176.5° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 177.8° | 179.9° |
| C6 | C7 | C8 | C14 | 4.1° | 0.0° |
| C7 | C6 | C5 | C15 | 1.4° | 0.0° |
| C7 | C8 | C9 | C14 | 178.2° | 179.9° |
| C7 | C8 | C9 | O1 | 155.0° | 180.0° |
| C7 | C8 | C9 | N3 | 28.9° | 0.1° |
| C7 | C8 | C14 | C15 | 2.3° | 0.1° |
| C8 | C7 | C6 | H9 | 176.5° | 179.9° |
| C7 | C8 | C14 | H17 | 177.7° | 180.0° |
| C8 | C9 | O1 | N3 | 175.9° | 180.0° |
| C8 | C9 | N3 | C10 | 172.0° | 179.9° |
| C9 | C8 | C14 | C15 | 179.4° | 180.0° |
| C8 | C9 | N3 | H11 | 8.0° | 0.0° |
| C9 | C8 | C7 | H10 | 2.2° | 0.1° |
| C9 | C8 | C14 | H17 | 0.6° | 0.1° |
| O1 | C9 | N3 | C10 | 4.0° | 0.0° |
| O1 | C9 | C8 | C14 | 26.8° | 0.1° |
| O1 | C9 | N3 | H11 | 176.0° | 180.0° |
| C9 | N3 | C10 | H11 | 180.0° | 180.0° |
| C9 | N3 | C10 | C11 | 167.6° | 0.1° |
| N3 | C9 | C8 | C14 | 149.3° | 180.0° |
| C9 | N3 | C10 | C13 | 14.9° | 179.7° |
| N3 | C10 | C11 | C13 | 178.0° | 179.7° |
| N3 | C10 | C11 | N4 | 179.6° | 180.0° |
| N3 | C10 | C13 | N5 | 179.8° | 180.0° |
| N3 | C10 | C13 | H16 | 0.2° | 0.0° |
| N3 | C10 | C11 | H12 | 0.4° | 0.1° |
| C10 | C11 | N4 | H12 | 180.0° | 180.0° |
| C10 | C11 | N4 | N5 | 1.8° | 0.2° |
| C11 | C10 | C13 | N5 | 1.9° | 0.3° |
| C11 | C10 | N3 | H11 | 12.4° | 180.0° |
| C11 | C10 | C13 | H16 | 178.1° | 179.7° |
| C11 | N4 | N5 | C12 | 178.8° | 180.0° |
| C11 | N4 | N5 | C13 | 0.6° | 0.0° |
| N4 | C11 | C10 | C13 | 2.4° | 0.3° |
| N4 | N5 | C12 | C13 | 179.2° | 180.0° |
| N4 | N5 | C13 | C10 | 0.9° | 0.2° |
| N4 | N5 | C13 | H16 | 179.1° | 179.8° |
| N5 | N4 | C11 | H12 | 178.2° | 179.9° |
| N4 | N5 | C12 | H14 | 0.0° | 90.0° |
| N4 | N5 | C12 | H15 | 120.0° | 150.0° |
| N4 | N5 | C12 | H13 | 120.0° | 29.9° |
| C12 | N5 | C13 | C10 | 179.9° | 179.8° |
| C12 | N5 | C13 | H16 | 0.2° | 0.1° |
| N5 | C12 | H14 | H15 | 120.0° | 120.0° |
| N5 | C12 | H14 | H13 | 120.0° | 120.0° |
| N5 | C12 | H15 | H13 | 120.0° | 120.1° |
| N5 | C13 | C10 | H16 | 180.0° | 180.0° |
| C13 | N5 | C12 | H14 | 179.3° | 90.0° |
| C13 | N5 | C12 | H15 | 60.7° | 30.0° |
| C13 | N5 | C12 | H13 | 59.2° | 150.0° |
| C8 | C14 | C15 | H17 | 180.0° | 179.9° |
| C8 | C14 | C15 | N6 | 178.5° | 180.0° |
| C8 | C14 | C15 | C5 | 0.3° | 0.1° |
| C14 | C8 | C7 | H10 | 175.9° | 180.0° |
| C14 | C15 | N6 | C5 | 178.9° | 179.9° |
| C14 | C15 | N6 | C4 | 178.0° | 179.9° |
| C14 | C15 | N6 | H18 | 2.0° | 0.2° |
| C15 | N6 | C4 | H18 | 180.0° | 179.9° |
| N6 | C15 | C14 | H17 | 1.5° | 0.1° |
| C4 | N6 | C15 | C5 | 3.1° | 0.2° |
| N6 | C4 | N1 | H8 | 104.5° | 179.7° |
| C15 | C5 | C6 | H9 | 178.6° | 179.9° |
| C5 | C15 | C14 | H17 | 179.7° | 179.9° |
| C5 | C15 | N6 | H18 | 176.9° | 179.7° |
| C13 | C10 | N3 | H11 | 165.1° | 0.3° |
| C13 | C10 | C11 | H12 | 177.6° | 179.8° |
| H8 | N1 | C2 | H4 | 71.6° | 145.3° |
| H9 | C6 | C7 | H10 | 3.5° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.2° | 60.0° |
| H3 | C1 | C2 | H4 | 178.8° | NaN° |
| H1 | C1 | C2 | H4 | 58.8° | 60.0° |
| H4 | C2 | C3 | H7 | 61.2° | 180.0° |
| H4 | C2 | C3 | H5 | 58.8° | 60.1° |
| H4 | C2 | C3 | H6 | 178.8° | 60.0° |
| H7 | C3 | H5 | H6 | 120.0° | 120.0° |
| H14 | C12 | H15 | H13 | 120.0° | 119.9° |
