A1BGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | |
| C9 | C10 | sing | 1.39Å | 1.40Å | |
| C10 | C11 | doub | 1.36Å | 1.35Å | |
| C11 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.55Å | 1.54Å | |
| C14 | C15 | sing | 1.54Å | 1.50Å | |
| C15 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | C16 | sing | 1.49Å | 1.47Å | |
| N3 | C17 | sing | 1.35Å | 1.41Å | |
| C17 | O2 | doub | 1.22Å | 1.24Å | |
| C2 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C17 | sing | 1.42Å | 1.45Å | |
| C13 | C16 | sing | 1.55Å | 1.53Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 1.01Å | 1.00Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.3° | 120.5° |
| C1 | C2 | C6 | 121.0° | 120.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | N1 | 123.1° | 120.8° |
| C3 | C2 | C6 | 118.6° | 119.0° |
| C2 | C3 | H4 | 118.4° | 119.5° |
| C3 | N1 | C4 | 117.3° | 122.0° |
| N1 | C3 | H4 | 118.5° | 119.7° |
| N1 | C4 | C5 | 124.0° | 120.8° |
| N1 | C4 | H5 | 118.0° | 119.6° |
| C4 | C5 | C6 | 118.7° | 119.1° |
| C5 | C4 | H5 | 118.0° | 119.6° |
| C4 | C5 | H6 | 120.6° | 120.5° |
| C5 | C6 | N2 | 123.0° | 120.9° |
| C5 | C6 | C2 | 118.4° | 118.3° |
| C6 | C5 | H6 | 120.7° | 120.4° |
| C6 | N2 | C7 | 129.8° | 120.0° |
| N2 | C6 | C2 | 118.6° | 120.8° |
| C6 | N2 | H7 | 115.1° | 120.0° |
| N2 | C7 | O1 | 123.3° | 120.0° |
| N2 | C7 | C8 | 116.1° | 120.0° |
| C7 | N2 | H7 | 115.1° | 120.0° |
| O1 | C7 | C8 | 120.6° | 120.0° |
| C7 | C8 | C9 | 119.2° | 120.6° |
| C7 | C8 | C17 | 121.9° | 120.6° |
| C8 | C9 | C10 | 120.9° | 119.0° |
| C9 | C8 | C17 | 118.8° | 118.8° |
| C8 | C9 | H8 | 119.5° | 120.4° |
| C9 | C10 | C11 | 119.7° | 120.2° |
| C9 | C10 | H9 | 120.1° | 119.9° |
| C10 | C9 | H8 | 119.6° | 120.6° |
| C10 | C11 | N3 | 121.6° | 121.2° |
| C11 | C10 | H9 | 120.1° | 119.9° |
| C10 | C11 | H10 | 119.2° | 119.4° |
| C11 | N3 | C12 | 118.9° | 119.5° |
| C11 | N3 | C17 | 122.0° | 121.0° |
| N3 | C11 | H10 | 119.2° | 119.3° |
| N3 | C12 | C13 | 110.6° | 109.4° |
| C12 | N3 | C17 | 119.1° | 119.5° |
| N3 | C12 | H12 | 109.2° | 109.5° |
| N3 | C12 | H11 | 109.2° | 109.5° |
| C12 | C13 | C14 | 114.6° | 110.7° |
| C12 | C13 | C16 | 116.1° | 110.7° |
| C12 | C13 | H13 | 107.1° | 110.8° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H11 | 109.2° | 109.5° |
| C13 | C14 | C15 | 103.4° | 105.1° |
| C14 | C13 | C16 | 104.4° | 103.0° |
| C14 | C13 | H13 | 107.0° | 110.7° |
| C13 | C14 | H14 | 111.0° | 110.3° |
| C13 | C14 | H15 | 111.0° | 110.3° |
| C14 | C15 | N4 | 103.6° | 107.1° |
| C14 | C15 | H16 | 110.9° | 109.9° |
| C14 | C15 | H17 | 110.9° | 110.1° |
| C15 | C14 | H14 | 111.0° | 110.3° |
| C15 | C14 | H15 | 111.0° | 110.3° |
| C15 | N4 | C16 | 102.2° | 105.8° |
| N4 | C15 | H16 | 110.9° | 110.0° |
| N4 | C15 | H17 | 110.9° | 109.9° |
| C15 | N4 | H18 | 111.3° | 111.0° |
| N4 | C16 | C13 | 104.1° | 103.2° |
| C16 | N4 | H18 | 111.2° | 111.0° |
| N4 | C16 | H19 | 110.8° | 110.6° |
| N4 | C16 | H20 | 110.8° | 110.7° |
| N3 | C17 | O2 | 118.6° | 120.1° |
| N3 | C17 | C8 | 116.9° | 119.8° |
| O2 | C17 | C8 | 124.5° | 120.1° |
| C16 | C13 | H13 | 107.1° | 110.8° |
| C13 | C16 | H19 | 110.8° | 110.7° |
| C13 | C16 | H20 | 110.8° | 110.7° |
| H16 | C15 | H17 | 109.5° | 109.9° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H12 | C12 | H11 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 110.4° |
| H19 | C16 | H20 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C6 | 177.8° | 179.9° |
| C1 | C2 | C3 | N1 | 178.7° | 179.9° |
| C1 | C2 | C6 | C5 | 178.1° | 180.0° |
| C1 | C2 | C6 | N2 | 0.2° | 0.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.3° | 0.0° |
| C2 | C3 | N1 | H4 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.6° | 0.0° |
| C3 | C2 | C6 | C5 | 0.4° | 0.0° |
| C3 | C2 | C6 | N2 | 177.9° | 180.0° |
| C3 | C2 | C1 | H3 | 88.9° | 90.0° |
| C3 | C2 | C1 | H2 | 151.1° | 150.0° |
| C3 | C2 | C1 | H1 | 31.1° | 30.0° |
| C3 | N1 | C4 | C5 | 0.3° | 0.0° |
| N1 | C3 | C2 | C6 | 0.9° | 0.0° |
| C3 | N1 | C4 | H5 | 179.7° | 180.0° |
| N1 | C4 | C5 | H5 | 180.0° | 180.0° |
| N1 | C4 | C5 | C6 | 0.8° | 0.0° |
| N1 | C4 | C5 | H6 | 179.2° | 180.0° |
| C4 | N1 | C3 | H4 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N2 | 178.7° | 180.0° |
| C4 | C5 | C6 | C2 | 0.5° | 0.0° |
| C5 | C6 | N2 | C2 | 178.2° | 179.9° |
| C5 | C6 | N2 | C7 | 8.1° | 8.1° |
| C6 | C5 | C4 | H5 | 179.2° | 180.0° |
| C5 | C6 | N2 | H7 | 171.9° | 171.9° |
| C6 | N2 | C7 | H7 | 180.0° | 180.0° |
| C6 | N2 | C7 | O1 | 5.1° | 5.6° |
| C6 | N2 | C7 | C8 | 175.2° | 174.4° |
| N2 | C6 | C5 | H6 | 1.4° | 0.0° |
| N2 | C7 | O1 | C8 | 179.8° | 180.0° |
| N2 | C7 | C8 | C9 | 154.1° | 173.1° |
| C7 | N2 | C6 | C2 | 170.1° | 171.8° |
| N2 | C7 | C8 | C17 | 29.8° | 6.9° |
| O1 | C7 | C8 | C9 | 26.2° | 6.9° |
| O1 | C7 | C8 | C17 | 149.9° | 173.1° |
| O1 | C7 | N2 | H7 | 174.9° | 174.5° |
| C7 | C8 | C9 | C17 | 176.2° | 180.0° |
| C7 | C8 | C9 | C10 | 179.4° | 179.8° |
| C7 | C8 | C17 | N3 | 177.8° | 180.0° |
| C7 | C8 | C17 | O2 | 1.1° | 0.0° |
| C8 | C7 | N2 | H7 | 4.8° | 5.6° |
| C7 | C8 | C9 | H8 | 0.6° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 2.3° | 0.2° |
| C9 | C8 | C17 | N3 | 1.7° | 0.1° |
| C9 | C8 | C17 | O2 | 177.2° | 180.0° |
| C8 | C9 | C10 | H9 | 177.7° | 179.7° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | N3 | 0.2° | 0.1° |
| C10 | C9 | C8 | C17 | 3.2° | 0.2° |
| C9 | C10 | C11 | H10 | 179.8° | 180.0° |
| C10 | C11 | N3 | H10 | 180.0° | 179.9° |
| C10 | C11 | N3 | C12 | 179.7° | 180.0° |
| C10 | C11 | N3 | C17 | 1.7° | 0.4° |
| C11 | C10 | C9 | H8 | 177.7° | 180.0° |
| C11 | N3 | C12 | C17 | 178.1° | 179.6° |
| C11 | N3 | C12 | C13 | 57.1° | 90.3° |
| C11 | N3 | C17 | O2 | 179.6° | 179.7° |
| C11 | N3 | C17 | C8 | 0.6° | 0.4° |
| N3 | C11 | C10 | H9 | 179.8° | 180.0° |
| C11 | N3 | C12 | H12 | 63.0° | 29.7° |
| C11 | N3 | C12 | H11 | 177.3° | 149.7° |
| N3 | C12 | C13 | H12 | 120.2° | 120.0° |
| N3 | C12 | C13 | H11 | 120.2° | 120.0° |
| N3 | C12 | C13 | C14 | 87.8° | 175.0° |
| C12 | N3 | C17 | O2 | 2.4° | 0.1° |
| C12 | N3 | C17 | C8 | 178.7° | 180.0° |
| N3 | C12 | C13 | C16 | 150.2° | 71.5° |
| N3 | C12 | C13 | H13 | 30.7° | 51.8° |
| C12 | N3 | C11 | H10 | 0.3° | 0.1° |
| N3 | C12 | H12 | H11 | 119.5° | 120.0° |
| C12 | C13 | C14 | C16 | 128.1° | 118.4° |
| C12 | C13 | C14 | H13 | 118.5° | 123.2° |
| C12 | C13 | C14 | C15 | 136.3° | 140.3° |
| C12 | C13 | C16 | N4 | 106.9° | 155.8° |
| C13 | C12 | N3 | C17 | 124.8° | 90.1° |
| C12 | C13 | C16 | H13 | 119.5° | 123.3° |
| C13 | C12 | H12 | H11 | 119.5° | 120.0° |
| C12 | C13 | C14 | H14 | 17.2° | 21.4° |
| C12 | C13 | C14 | H15 | 104.7° | 100.8° |
| C12 | C13 | C16 | H19 | 12.2° | 85.8° |
| C12 | C13 | C16 | H20 | 133.9° | 37.3° |
| C13 | C14 | C15 | H14 | 119.0° | 118.9° |
| C13 | C14 | C15 | H15 | 119.1° | 118.9° |
| C13 | C14 | C15 | N4 | 34.0° | 1.3° |
| C14 | C13 | C16 | N4 | 20.3° | 37.4° |
| C14 | C13 | C16 | H13 | 113.3° | 118.4° |
| C13 | C14 | C15 | H16 | 153.1° | 118.2° |
| C13 | C14 | C15 | H17 | 85.1° | 120.7° |
| C14 | C13 | C12 | H12 | 152.0° | 65.0° |
| C14 | C13 | C12 | H11 | 32.4° | 55.0° |
| C13 | C14 | H14 | H15 | 122.8° | 122.2° |
| C14 | C13 | C16 | H19 | 139.4° | 155.8° |
| C14 | C13 | C16 | H20 | 98.9° | 81.0° |
| C14 | C15 | N4 | H16 | 119.0° | 119.4° |
| C14 | C15 | N4 | H17 | 119.1° | 119.5° |
| C14 | C15 | N4 | C16 | 47.7° | 25.4° |
| C15 | C14 | C13 | C16 | 8.1° | 22.0° |
| C15 | C14 | C13 | H13 | 105.2° | 96.4° |
| C14 | C15 | H16 | H17 | 122.7° | 121.3° |
| C15 | C14 | H14 | H15 | 122.8° | 122.1° |
| C14 | C15 | N4 | H18 | 71.1° | 145.8° |
| C15 | N4 | C16 | H18 | 118.8° | 120.5° |
| C15 | N4 | C16 | C13 | 41.9° | 39.3° |
| N4 | C15 | H16 | H17 | 122.8° | 121.1° |
| N4 | C15 | C14 | H14 | 85.0° | 120.2° |
| N4 | C15 | C14 | H15 | 153.1° | 117.6° |
| C15 | N4 | C16 | H19 | 161.0° | 157.7° |
| C15 | N4 | C16 | H20 | 77.3° | 79.2° |
| N4 | C16 | C13 | H19 | 119.2° | 118.4° |
| N4 | C16 | C13 | H20 | 119.1° | 118.4° |
| N4 | C16 | C13 | H13 | 133.5° | 80.9° |
| C16 | N4 | C15 | H16 | 166.7° | 94.0° |
| C16 | N4 | C15 | H17 | 71.4° | 144.9° |
| N4 | C16 | H19 | H20 | 122.5° | 123.1° |
| N3 | C17 | O2 | C8 | 178.9° | 179.9° |
| C17 | N3 | C11 | H10 | 178.3° | 179.7° |
| C17 | N3 | C12 | H12 | 115.0° | 149.9° |
| C17 | N3 | C12 | H11 | 4.6° | 30.0° |
| C2 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C2 | C1 | H3 | 88.8° | 90.0° |
| C6 | C2 | C1 | H2 | 31.1° | 29.9° |
| C6 | C2 | C1 | H1 | 151.2° | 150.0° |
| C6 | C2 | C3 | H4 | 179.0° | 180.0° |
| C2 | C6 | N2 | H7 | 9.9° | 8.1° |
| C17 | C8 | C9 | H8 | 176.8° | 180.0° |
| C16 | C13 | C12 | H12 | 30.0° | 48.5° |
| C16 | C13 | C12 | H11 | 89.6° | 168.5° |
| C16 | C13 | C14 | H14 | 110.9° | 97.0° |
| C16 | C13 | C14 | H15 | 127.2° | 140.8° |
| C13 | C16 | N4 | H18 | 77.0° | 159.7° |
| C13 | C16 | H19 | H20 | 122.5° | 123.2° |
| H5 | C4 | C5 | H6 | 0.8° | 0.0° |
| H9 | C10 | C9 | H8 | 2.3° | 0.1° |
| H9 | C10 | C11 | H10 | 0.2° | 0.1° |
| H13 | C13 | C12 | H12 | 89.5° | 171.8° |
| H13 | C13 | C12 | H11 | 150.9° | 68.2° |
| H13 | C13 | C14 | H14 | 135.7° | 144.6° |
| H13 | C13 | C14 | H15 | 13.8° | 22.4° |
| H13 | C13 | C16 | H19 | 107.3° | 37.5° |
| H13 | C13 | C16 | H20 | 14.4° | 160.6° |
| H16 | C15 | C14 | H14 | 34.0° | 0.8° |
| H16 | C15 | C14 | H15 | 87.9° | 123.0° |
| H16 | C15 | N4 | H18 | 47.9° | 26.4° |
| H17 | C15 | C14 | H14 | 155.9° | 120.4° |
| H17 | C15 | C14 | H15 | 34.0° | 1.8° |
| H17 | C15 | N4 | H18 | 169.8° | 94.6° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H18 | N4 | C16 | H19 | 42.2° | 81.8° |
| H18 | N4 | C16 | H20 | 163.9° | 41.2° |
