A1JGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.36Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | N1 | sing | 1.35Å | 1.37Å | |
| C14 | N2 | sing | 1.35Å | 1.35Å | |
| C15 | N2 | sing | 1.47Å | 1.43Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| C17 | C16 | sing | 1.53Å | 1.49Å | |
| O1 | C14 | doub | 1.22Å | 1.25Å | |
| C4 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| O2 | N3 | sing | 1.21Å | 1.41Å | Aromatic |
| O2 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C8 | sing | 1.53Å | 1.51Å | |
| C17 | C15 | sing | 1.53Å | 1.48Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 133.7° | 126.8° |
| C1 | C2 | O2 | 116.8° | 126.8° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 105.3° | 104.0° |
| C3 | C2 | O2 | 109.5° | 106.4° |
| C2 | C3 | H4 | 127.3° | 128.0° |
| C3 | C4 | C5 | 128.1° | 126.8° |
| C3 | C4 | N3 | 111.9° | 106.4° |
| C4 | C3 | H4 | 127.4° | 128.0° |
| C4 | C5 | N1 | 110.6° | 109.5° |
| C5 | C4 | N3 | 120.0° | 126.8° |
| C4 | C5 | H5 | 109.2° | 109.4° |
| C4 | C5 | H6 | 109.2° | 109.5° |
| C5 | N1 | C6 | 116.0° | 120.0° |
| C5 | N1 | C14 | 120.4° | 120.0° |
| N1 | C5 | H5 | 109.2° | 109.5° |
| N1 | C5 | H6 | 109.2° | 109.5° |
| N1 | C6 | C7 | 113.2° | 109.5° |
| C6 | N1 | C14 | 122.6° | 120.0° |
| N1 | C6 | H7 | 108.5° | 109.5° |
| N1 | C6 | H8 | 108.5° | 109.4° |
| C6 | C7 | C8 | 113.9° | 109.5° |
| C7 | C6 | H7 | 108.5° | 109.5° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | H9 | 108.3° | 109.4° |
| C6 | C7 | H10 | 108.4° | 109.4° |
| C7 | C8 | C9 | 110.3° | 109.4° |
| C7 | C8 | C13 | 110.6° | 109.5° |
| C8 | C7 | H9 | 108.4° | 109.5° |
| C8 | C7 | H10 | 108.4° | 109.5° |
| C7 | C8 | H11 | 108.7° | 109.5° |
| C8 | C9 | C10 | 112.9° | 109.5° |
| C9 | C8 | C13 | 109.7° | 109.5° |
| C9 | C8 | H11 | 108.7° | 109.4° |
| C8 | C9 | H13 | 108.6° | 109.5° |
| C8 | C9 | H12 | 108.6° | 109.5° |
| C9 | C10 | C11 | 113.3° | 109.5° |
| C9 | C10 | H14 | 108.5° | 109.5° |
| C9 | C10 | H15 | 108.5° | 109.4° |
| C10 | C9 | H13 | 108.6° | 109.4° |
| C10 | C9 | H12 | 108.6° | 109.4° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C11 | C10 | H14 | 108.5° | 109.5° |
| C11 | C10 | H15 | 108.5° | 109.4° |
| C10 | C11 | H16 | 108.7° | 109.5° |
| C10 | C11 | H17 | 108.7° | 109.5° |
| C11 | C12 | C13 | 112.4° | 109.4° |
| C12 | C11 | H16 | 108.7° | 109.5° |
| C12 | C11 | H17 | 108.7° | 109.5° |
| C11 | C12 | H18 | 108.7° | 109.4° |
| C11 | C12 | H19 | 108.7° | 109.5° |
| C12 | C13 | C8 | 113.1° | 109.5° |
| C12 | C13 | H21 | 108.5° | 109.5° |
| C12 | C13 | H20 | 108.6° | 109.5° |
| C13 | C12 | H18 | 108.7° | 109.5° |
| C13 | C12 | H19 | 108.7° | 109.5° |
| N1 | C14 | N2 | 118.5° | 120.0° |
| N1 | C14 | O1 | 121.5° | 120.0° |
| C14 | N2 | C15 | 121.6° | 120.0° |
| N2 | C14 | O1 | 120.0° | 120.0° |
| C14 | N2 | H22 | 119.2° | 120.0° |
| N2 | C15 | C16 | 116.8° | 117.5° |
| N2 | C15 | C17 | 117.6° | 117.5° |
| N2 | C15 | H23 | 117.3° | 115.5° |
| C15 | N2 | H22 | 119.2° | 120.0° |
| C15 | C16 | C17 | 60.1° | 60.0° |
| C16 | C15 | C17 | 60.3° | 60.1° |
| C16 | C15 | H23 | 116.4° | 117.5° |
| C15 | C16 | H25 | 120.0° | 117.5° |
| C15 | C16 | H24 | 120.0° | 117.5° |
| C16 | C17 | C15 | 59.7° | 60.0° |
| C16 | C17 | H27 | 120.1° | 117.5° |
| C16 | C17 | H26 | 120.1° | 117.5° |
| C17 | C16 | H25 | 120.0° | 117.5° |
| C17 | C16 | H24 | 120.0° | 117.5° |
| C4 | N3 | O2 | 104.7° | 111.6° |
| N3 | O2 | C2 | 108.5° | 111.6° |
| C13 | C8 | H11 | 108.8° | 109.5° |
| C8 | C13 | H21 | 108.6° | 109.4° |
| C8 | C13 | H20 | 108.5° | 109.5° |
| C17 | C15 | H23 | 116.2° | 117.5° |
| C15 | C17 | H27 | 120.1° | 117.5° |
| C15 | C17 | H26 | 120.1° | 117.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H21 | C13 | H20 | 109.5° | 109.4° |
| H27 | C17 | H26 | 109.4° | 115.6° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H13 | C9 | H12 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H25 | C16 | H24 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 179.1° | 179.9° |
| C1 | C2 | O2 | N3 | 177.3° | 179.9° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 0.9° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 177.9° | 180.0° |
| C2 | C3 | C4 | N3 | 1.4° | 0.0° |
| C3 | C2 | O2 | N3 | 2.8° | 0.0° |
| C3 | C2 | C1 | H3 | 179.9° | 90.0° |
| C3 | C2 | C1 | H1 | 59.9° | 150.0° |
| C3 | C2 | C1 | H2 | 60.1° | 29.9° |
| C3 | C4 | C5 | N3 | 179.3° | 179.9° |
| C3 | C4 | C5 | N1 | 24.3° | 95.0° |
| C3 | C4 | N3 | O2 | 3.0° | 0.0° |
| C4 | C3 | C2 | O2 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 95.8° | 25.0° |
| C3 | C4 | C5 | H6 | 144.5° | 145.0° |
| C4 | C5 | N1 | H5 | 120.2° | 119.9° |
| C4 | C5 | N1 | H6 | 120.2° | 120.0° |
| C4 | C5 | N1 | C6 | 74.5° | 90.1° |
| C4 | C5 | N1 | C14 | 116.4° | 90.3° |
| C5 | C4 | N3 | O2 | 176.4° | 180.0° |
| C4 | C5 | H5 | H6 | 119.5° | 120.0° |
| C5 | C4 | C3 | H4 | 2.1° | 0.0° |
| C5 | N1 | C6 | C14 | 168.8° | 179.7° |
| C5 | N1 | C6 | C7 | 97.3° | 90.0° |
| C5 | N1 | C14 | N2 | 178.5° | 180.0° |
| C5 | N1 | C14 | O1 | 1.5° | 0.0° |
| N1 | C5 | C4 | N3 | 156.4° | 85.1° |
| N1 | C5 | H5 | H6 | 119.4° | 120.1° |
| C5 | N1 | C6 | H7 | 23.2° | 150.0° |
| C5 | N1 | C6 | H8 | 142.1° | 30.0° |
| N1 | C6 | C7 | H7 | 120.6° | 120.0° |
| N1 | C6 | C7 | H8 | 120.6° | 120.0° |
| N1 | C6 | C7 | C8 | 153.4° | 180.0° |
| C6 | N1 | C14 | N2 | 10.2° | 0.3° |
| C6 | N1 | C14 | O1 | 169.8° | 179.7° |
| C6 | N1 | C5 | H5 | 165.3° | 150.0° |
| C6 | N1 | C5 | H6 | 45.7° | 30.0° |
| N1 | C6 | H7 | H8 | 118.3° | 119.9° |
| N1 | C6 | C7 | H9 | 85.9° | 60.0° |
| N1 | C6 | C7 | H10 | 32.8° | 60.0° |
| C6 | C7 | C8 | H9 | 120.6° | 120.0° |
| C6 | C7 | C8 | H10 | 120.7° | 120.0° |
| C6 | C7 | C8 | C9 | 171.8° | 65.0° |
| C7 | C6 | N1 | C14 | 71.5° | 89.7° |
| C6 | C7 | C8 | C13 | 66.7° | 175.0° |
| C7 | C6 | H7 | H8 | 118.3° | 120.0° |
| C6 | C7 | H9 | H10 | 118.0° | 119.9° |
| C6 | C7 | C8 | H11 | 52.7° | 55.0° |
| C7 | C8 | C9 | C13 | 122.0° | 120.0° |
| C7 | C8 | C9 | H11 | 119.1° | 120.0° |
| C7 | C8 | C9 | C10 | 177.0° | 180.0° |
| C7 | C8 | C13 | C12 | 179.1° | 180.0° |
| C7 | C8 | C13 | H11 | 119.3° | 120.0° |
| C8 | C7 | C6 | H7 | 32.9° | 60.0° |
| C8 | C7 | C6 | H8 | 86.0° | 60.0° |
| C8 | C7 | H9 | H10 | 118.0° | 120.0° |
| C7 | C8 | C13 | H21 | 58.6° | 60.0° |
| C7 | C8 | C13 | H20 | 60.3° | 60.0° |
| C7 | C8 | C9 | H13 | 56.5° | 60.0° |
| C7 | C8 | C9 | H12 | 62.5° | 60.0° |
| C8 | C9 | C10 | H13 | 120.5° | 120.0° |
| C8 | C9 | C10 | H12 | 120.5° | 120.0° |
| C8 | C9 | C10 | C11 | 50.5° | 60.0° |
| C9 | C8 | C13 | C12 | 57.2° | 60.0° |
| C9 | C8 | C13 | H11 | 118.8° | 120.0° |
| C9 | C8 | C7 | H9 | 67.6° | 175.0° |
| C9 | C8 | C7 | H10 | 51.1° | 55.0° |
| C8 | C9 | C10 | H14 | 171.1° | 180.0° |
| C8 | C9 | C10 | H15 | 70.0° | 60.0° |
| C9 | C8 | C13 | H21 | 63.3° | 180.0° |
| C9 | C8 | C13 | H20 | 177.8° | 60.0° |
| C8 | C9 | H13 | H12 | 118.4° | 120.1° |
| C9 | C10 | C11 | H14 | 120.5° | 120.0° |
| C9 | C10 | C11 | H15 | 120.6° | 119.9° |
| C9 | C10 | C11 | C12 | 46.4° | 60.0° |
| C10 | C9 | C8 | C13 | 55.0° | 60.0° |
| C10 | C9 | C8 | H11 | 63.9° | 60.0° |
| C9 | C10 | H14 | H15 | 118.3° | 120.0° |
| C10 | C9 | H13 | H12 | 118.5° | 119.9° |
| C9 | C10 | C11 | H16 | 74.0° | 60.1° |
| C9 | C10 | C11 | H17 | 166.9° | 180.0° |
| C10 | C11 | C12 | H16 | 120.5° | 120.0° |
| C10 | C11 | C12 | H17 | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 48.0° | 60.0° |
| C11 | C10 | H14 | H15 | 118.2° | 120.0° |
| C11 | C10 | C9 | H13 | 69.9° | 60.0° |
| C11 | C10 | C9 | H12 | 171.1° | 180.0° |
| C10 | C11 | H16 | H17 | 118.6° | 120.0° |
| C10 | C11 | C12 | H18 | 168.4° | 60.0° |
| C10 | C11 | C12 | H19 | 72.5° | 180.0° |
| C11 | C12 | C13 | H18 | 120.4° | 119.9° |
| C11 | C12 | C13 | H19 | 120.4° | 120.0° |
| C11 | C12 | C13 | C8 | 54.7° | 60.0° |
| C12 | C11 | C10 | H14 | 167.0° | 180.0° |
| C12 | C11 | C10 | H15 | 74.1° | 60.0° |
| C11 | C12 | C13 | H21 | 65.9° | 180.0° |
| C11 | C12 | C13 | H20 | 175.2° | 60.1° |
| C12 | C11 | H16 | H17 | 118.6° | 120.0° |
| C11 | C12 | H18 | H19 | 118.6° | 120.0° |
| C12 | C13 | C8 | H21 | 120.5° | 120.0° |
| C12 | C13 | C8 | H20 | 120.6° | 120.0° |
| C12 | C13 | C8 | H11 | 61.6° | 60.0° |
| C12 | C13 | H21 | H20 | 118.4° | 120.0° |
| C13 | C12 | C11 | H16 | 72.5° | 60.0° |
| C13 | C12 | C11 | H17 | 168.4° | 180.0° |
| C13 | C12 | H18 | H19 | 118.7° | 120.1° |
| N1 | C14 | N2 | O1 | 180.0° | 180.0° |
| N1 | C14 | N2 | C15 | 177.4° | 180.0° |
| C14 | N1 | C5 | H5 | 3.8° | 29.7° |
| C14 | N1 | C5 | H6 | 123.4° | 149.7° |
| C14 | N1 | C6 | H7 | 167.9° | 30.3° |
| C14 | N1 | C6 | H8 | 49.1° | 150.3° |
| N1 | C14 | N2 | H22 | 2.6° | 0.0° |
| C14 | N2 | C15 | H22 | 180.0° | 180.0° |
| C14 | N2 | C15 | C16 | 144.0° | 136.3° |
| C14 | N2 | C15 | C17 | 75.3° | 155.0° |
| C14 | N2 | C15 | H23 | 71.0° | 9.4° |
| N2 | C15 | C16 | C17 | 108.1° | 107.5° |
| N2 | C15 | C16 | H23 | 145.4° | 145.0° |
| C15 | N2 | C14 | O1 | 2.5° | 0.0° |
| N2 | C15 | C17 | H23 | 146.6° | 144.9° |
| N2 | C15 | C17 | H27 | 2.7° | 145.0° |
| N2 | C15 | C17 | H26 | 144.0° | 0.1° |
| N2 | C15 | C16 | H25 | 1.4° | 0.0° |
| N2 | C15 | C16 | H24 | 142.4° | 145.0° |
| C15 | C16 | C17 | H25 | 109.5° | 107.5° |
| C15 | C16 | C17 | H24 | 109.5° | 107.4° |
| C16 | C15 | C17 | H23 | 106.8° | 107.5° |
| C15 | C16 | C17 | H27 | 109.4° | 107.5° |
| C15 | C16 | C17 | H26 | 109.4° | 107.6° |
| C16 | C15 | N2 | H22 | 36.0° | 43.8° |
| C15 | C16 | H25 | H24 | 144.7° | 145.7° |
| C16 | C17 | H27 | H26 | 144.9° | 145.6° |
| C17 | C16 | H25 | H24 | 144.7° | 145.7° |
| O1 | C14 | N2 | H22 | 177.4° | 179.9° |
| C4 | N3 | O2 | C2 | 3.5° | 0.0° |
| N3 | C4 | C5 | H5 | 83.5° | 155.0° |
| N3 | C4 | C5 | H6 | 36.2° | 35.0° |
| N3 | C4 | C3 | H4 | 178.6° | 180.0° |
| O2 | C2 | C1 | H3 | 0.0° | 90.1° |
| O2 | C2 | C1 | H1 | 120.0° | 29.9° |
| O2 | C2 | C1 | H2 | 120.0° | 150.0° |
| O2 | C2 | C3 | H4 | 179.1° | 180.0° |
| C13 | C8 | C7 | H9 | 53.9° | 55.0° |
| C13 | C8 | C7 | H10 | 172.6° | 65.0° |
| C8 | C13 | H21 | H20 | 118.3° | 120.0° |
| C13 | C8 | C9 | H13 | 65.5° | 60.0° |
| C13 | C8 | C9 | H12 | 175.5° | 179.9° |
| C8 | C13 | C12 | H18 | 175.1° | 60.0° |
| C8 | C13 | C12 | H19 | 65.8° | 180.0° |
| C15 | C17 | H27 | H26 | 144.9° | 145.8° |
| C17 | C15 | N2 | H22 | 104.7° | 24.9° |
| H7 | C6 | C7 | H9 | 153.6° | 180.0° |
| H7 | C6 | C7 | H10 | 87.8° | 60.0° |
| H8 | C6 | C7 | H9 | 34.7° | 60.0° |
| H8 | C6 | C7 | H10 | 153.3° | 180.0° |
| H9 | C7 | C8 | H11 | 173.3° | 65.0° |
| H10 | C7 | C8 | H11 | 68.0° | 175.0° |
| H11 | C8 | C13 | H21 | 177.9° | 60.1° |
| H11 | C8 | C13 | H20 | 59.0° | 180.0° |
| H11 | C8 | C9 | H13 | 175.6° | 180.0° |
| H11 | C8 | C9 | H12 | 56.6° | 59.9° |
| H14 | C10 | C9 | H13 | 50.6° | 60.0° |
| H14 | C10 | C9 | H12 | 68.4° | 60.0° |
| H14 | C10 | C11 | H16 | 46.5° | 60.0° |
| H14 | C10 | C11 | H17 | 72.6° | 60.0° |
| H15 | C10 | C9 | H13 | 169.5° | 180.0° |
| H15 | C10 | C9 | H12 | 50.5° | 60.1° |
| H15 | C10 | C11 | H16 | 165.4° | 180.0° |
| H15 | C10 | C11 | H17 | 46.3° | 60.0° |
| H21 | C13 | C12 | H18 | 54.6° | 60.1° |
| H21 | C13 | C12 | H19 | 173.7° | 60.0° |
| H20 | C13 | C12 | H18 | 64.4° | 180.0° |
| H20 | C13 | C12 | H19 | 54.8° | 59.9° |
| H23 | C15 | C17 | H27 | 143.8° | 0.1° |
| H23 | C15 | C17 | H26 | 2.6° | 145.0° |
| H23 | C15 | N2 | H22 | 109.0° | 170.5° |
| H23 | C15 | C16 | H25 | 144.0° | 145.0° |
| H23 | C15 | C16 | H24 | 2.9° | 0.0° |
| H27 | C17 | C16 | H25 | 0.1° | 145.0° |
| H27 | C17 | C16 | H24 | 141.1° | 0.1° |
| H26 | C17 | C16 | H25 | 141.1° | 0.0° |
| H26 | C17 | C16 | H24 | 0.1° | 145.0° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H16 | C11 | C12 | H18 | 48.0° | 180.0° |
| H16 | C11 | C12 | H19 | 167.1° | 60.0° |
| H17 | C11 | C12 | H18 | 71.1° | 60.0° |
| H17 | C11 | C12 | H19 | 48.0° | 60.0° |
